Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\T S\Endo\TS\6-31G\MIN(TS-6-31G).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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 1.04318 -1.35315 0.25274 C 2.08251 -0.77625 -0.69392 C 2.0794 0.78168 -0.69195 C 1.03515 1.35203 0.25364 C 0.81352 0.69052 1.48477 C 0.81672 -0.69386 1.48367 H 0.9326 -2.43609 0.2224 H 3.07257 -1.1377 -0.38469 H 3.06699 1.14644 -0.379 H 0.9215 2.43477 0.22575 H 0.4551 1.24503 2.34906 H 0.46084 -1.25123 2.34723 C -0.71978 -0.7115 -0.88036 C -0.71873 0.71315 -0.87669 H -0.48378 -1.2981 -1.76234 H -0.48543 1.3019 -1.75813 H 1.92648 -1.16876 -1.70746 H 1.92431 1.176 -1.70494 C -2.47189 -0.0018 0.36944 O -1.85473 -1.14653 -0.20481 O -1.8549 1.14514 -0.19975 H -3.54178 -0.00144 0.12257 H -2.33289 -0.00453 1.45795 Add virtual bond connecting atoms C13 and C1 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.12D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.089 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5579 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0984 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.098 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5198 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.098 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4151 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.089 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.1822 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3844 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0876 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4247 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.3906 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0854 calculate D2E/DX2 analytically ! ! R21 R(14,21) 1.3913 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4216 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4213 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.098 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.3353 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4437 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 96.7153 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 118.1287 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 100.6407 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 101.2477 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.1785 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.432 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.0066 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.2997 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.9988 calculate D2E/DX2 analytically ! ! A12 A(8,2,17) 105.6829 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1743 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.3097 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.9918 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.415 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 110.0083 calculate D2E/DX2 analytically ! ! A18 A(9,3,18) 105.7004 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.26 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 115.3961 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 96.8971 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 118.0802 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 100.8304 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 101.1828 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 117.8028 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.3075 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 120.7451 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 117.8471 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.2919 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.7341 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 106.908 calculate D2E/DX2 analytically ! ! A32 A(1,13,15) 94.9908 calculate D2E/DX2 analytically ! ! A33 A(1,13,20) 108.2859 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 122.8523 calculate D2E/DX2 analytically ! ! A35 A(14,13,20) 108.1908 calculate D2E/DX2 analytically ! ! A36 A(15,13,20) 113.7793 calculate D2E/DX2 analytically ! ! A37 A(4,14,13) 107.1395 calculate D2E/DX2 analytically ! ! A38 A(4,14,16) 95.1109 calculate D2E/DX2 analytically ! ! A39 A(4,14,21) 108.265 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 122.7188 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 108.1284 calculate D2E/DX2 analytically ! ! A42 A(16,14,21) 113.7184 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.432 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.4177 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.1019 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.4311 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 110.1367 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 110.2699 calculate D2E/DX2 analytically ! ! A49 A(13,20,19) 107.376 calculate D2E/DX2 analytically ! ! A50 A(14,21,19) 107.3843 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -37.4991 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 83.3033 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -161.5729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 174.32 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -64.8776 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 50.2461 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 68.4467 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -170.7509 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,17) -55.6272 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 39.6443 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -152.3997 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -173.03 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -5.074 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) -64.0352 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) 103.9208 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,14) -64.2679 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) 62.2938 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,20) 179.3672 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,14) 56.2889 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) -177.1494 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,20) -60.076 calculate D2E/DX2 analytically ! ! D22 D(7,1,13,14) 178.0556 calculate D2E/DX2 analytically ! ! D23 D(7,1,13,15) -55.3828 calculate D2E/DX2 analytically ! ! D24 D(7,1,13,20) 61.6906 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.148 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 120.1348 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,18) -123.6615 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -120.448 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) -0.1652 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,18) 116.0385 calculate D2E/DX2 analytically ! ! D31 D(17,2,3,4) 123.3716 calculate D2E/DX2 analytically ! ! D32 D(17,2,3,9) -116.3456 calculate D2E/DX2 analytically ! ! D33 D(17,2,3,18) -0.1419 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 37.7688 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -174.3691 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) -68.4859 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -83.0321 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 64.8301 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,14) 170.7133 calculate D2E/DX2 analytically ! ! D40 D(18,3,4,5) 161.8318 calculate D2E/DX2 analytically ! ! D41 D(18,3,4,10) -50.3061 calculate D2E/DX2 analytically ! ! D42 D(18,3,4,14) 55.5771 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -39.8453 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 152.2905 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 173.1565 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 5.2923 calculate D2E/DX2 analytically ! ! D47 D(14,4,5,6) 64.1385 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,11) -103.7257 calculate D2E/DX2 analytically ! ! D49 D(3,4,14,13) 64.2759 calculate D2E/DX2 analytically ! ! D50 D(3,4,14,16) -62.2707 calculate D2E/DX2 analytically ! ! D51 D(3,4,14,21) -179.3222 calculate D2E/DX2 analytically ! ! D52 D(5,4,14,13) -56.3024 calculate D2E/DX2 analytically ! ! D53 D(5,4,14,16) 177.1511 calculate D2E/DX2 analytically ! ! D54 D(5,4,14,21) 60.0995 calculate D2E/DX2 analytically ! ! D55 D(10,4,14,13) -178.0608 calculate D2E/DX2 analytically ! ! D56 D(10,4,14,16) 55.3926 calculate D2E/DX2 analytically ! ! D57 D(10,4,14,21) -61.6589 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0902 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,12) -167.8101 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,1) 167.8988 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,12) -0.0015 calculate D2E/DX2 analytically ! ! D62 D(1,13,14,4) -0.0085 calculate D2E/DX2 analytically ! ! D63 D(1,13,14,16) 107.9864 calculate D2E/DX2 analytically ! ! D64 D(1,13,14,21) -116.5007 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,4) -107.7384 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) 0.2565 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,21) 135.7694 calculate D2E/DX2 analytically ! ! D68 D(20,13,14,4) 116.4196 calculate D2E/DX2 analytically ! ! D69 D(20,13,14,16) -135.5855 calculate D2E/DX2 analytically ! ! D70 D(20,13,14,21) -0.0726 calculate D2E/DX2 analytically ! ! D71 D(1,13,20,19) 108.1579 calculate D2E/DX2 analytically ! ! D72 D(14,13,20,19) -7.3734 calculate D2E/DX2 analytically ! ! D73 D(15,13,20,19) -147.6175 calculate D2E/DX2 analytically ! ! D74 D(4,14,21,19) -108.2685 calculate D2E/DX2 analytically ! ! D75 D(13,14,21,19) 7.4912 calculate D2E/DX2 analytically ! ! D76 D(16,14,21,19) 147.4037 calculate D2E/DX2 analytically ! ! D77 D(21,19,20,13) 11.9644 calculate D2E/DX2 analytically ! ! D78 D(22,19,20,13) 130.676 calculate D2E/DX2 analytically ! ! D79 D(23,19,20,13) -107.9799 calculate D2E/DX2 analytically ! ! D80 D(20,19,21,14) -12.0102 calculate D2E/DX2 analytically ! ! D81 D(22,19,21,14) -130.7132 calculate D2E/DX2 analytically ! ! D82 D(23,19,21,14) 107.9119 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043180 -1.353152 0.252740 2 6 0 2.082507 -0.776247 -0.693918 3 6 0 2.079403 0.781678 -0.691954 4 6 0 1.035151 1.352034 0.253638 5 6 0 0.813520 0.690517 1.484769 6 6 0 0.816720 -0.693861 1.483673 7 1 0 0.932602 -2.436085 0.222398 8 1 0 3.072565 -1.137697 -0.384693 9 1 0 3.066995 1.146442 -0.379001 10 1 0 0.921498 2.434771 0.225753 11 1 0 0.455102 1.245025 2.349062 12 1 0 0.460839 -1.251231 2.347229 13 6 0 -0.719775 -0.711504 -0.880360 14 6 0 -0.718730 0.713146 -0.876688 15 1 0 -0.483775 -1.298104 -1.762336 16 1 0 -0.485431 1.301902 -1.758130 17 1 0 1.926475 -1.168761 -1.707461 18 1 0 1.924305 1.176002 -1.704942 19 6 0 -2.471885 -0.001803 0.369437 20 8 0 -1.854729 -1.146532 -0.204807 21 8 0 -1.854902 1.145139 -0.199746 22 1 0 -3.541775 -0.001436 0.122566 23 1 0 -2.332894 -0.004531 1.457946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519599 0.000000 3 C 2.554154 1.557929 0.000000 4 C 2.705198 2.554290 1.519840 0.000000 5 C 2.397336 2.916916 2.519701 1.415065 0.000000 6 C 1.414618 2.520101 2.916322 2.397162 1.384382 7 H 1.088987 2.217426 3.536268 3.789636 3.373930 8 H 2.138024 1.098399 2.182838 3.279830 3.455508 9 H 3.277635 2.182916 1.098331 2.137964 2.959672 10 H 3.789973 3.536152 2.217126 1.089043 2.153881 11 H 3.389827 3.999214 3.478624 2.176858 1.087633 12 H 2.176326 3.479079 3.998637 3.389682 2.153742 13 C 2.191720 2.809224 3.178126 2.936649 3.148093 14 C 2.941007 3.177833 2.805062 2.182181 2.815099 15 H 2.528864 2.828366 3.470028 3.659852 4.022596 16 H 3.664637 3.470671 2.825905 2.522279 3.546471 17 H 2.157915 1.098036 2.204281 3.315837 3.858227 18 H 3.317457 2.204195 1.098040 2.158151 3.412301 19 C 3.767684 4.740567 4.738630 3.761062 3.537960 20 O 2.941074 3.984742 4.408254 3.847650 3.653624 21 O 3.852931 4.408982 3.981599 2.932707 3.188220 22 H 4.781830 5.735811 5.733616 4.774653 4.615516 23 H 3.830036 4.972105 4.970771 3.825487 3.222380 6 7 8 9 10 6 C 0.000000 7 H 2.153970 0.000000 8 H 2.962536 2.575619 0.000000 9 H 3.452536 4.213290 2.284153 0.000000 10 H 3.373674 4.870870 4.214530 2.574622 0.000000 11 H 2.153821 4.277999 4.472348 3.778099 2.478197 12 H 1.087677 2.478174 3.781190 4.469140 4.277789 13 C 2.819535 2.630704 3.848268 4.247700 3.717030 14 C 3.147790 3.721900 4.247540 3.842805 2.621014 15 H 3.548658 2.690779 3.817222 4.527404 4.456641 16 H 4.023426 4.461598 4.527395 3.813908 2.683027 17 H 3.411806 2.513613 1.750486 2.902715 4.211026 18 H 3.858808 4.212515 2.900821 1.750638 2.513504 19 C 3.540535 4.187825 5.709632 5.705946 4.180022 20 O 3.192572 3.100752 4.930584 5.432443 4.551763 21 O 3.654228 4.557801 5.433735 4.925160 3.090728 22 H 4.618284 5.094853 6.730371 6.726443 5.085918 23 H 3.224268 4.254703 5.822231 5.818755 4.249654 11 12 13 14 15 11 H 0.000000 12 H 2.496263 0.000000 13 C 3.954429 3.478863 0.000000 14 C 3.473649 3.955225 1.424655 0.000000 15 H 4.924692 4.216991 1.085208 2.210136 0.000000 16 H 4.213889 4.926245 2.208891 1.085358 2.600010 17 H 4.944358 4.312239 2.809950 3.350950 2.414342 18 H 4.312571 4.945026 3.351682 2.808180 3.453020 19 C 3.747099 3.751480 2.266177 2.266612 3.190209 20 O 4.192507 3.447565 1.390590 2.280421 2.080477 21 O 3.441296 4.194321 2.280103 1.391314 3.207976 22 H 4.741938 4.746792 3.077944 3.078753 3.819106 23 H 3.182515 3.185911 2.927395 2.927644 3.932275 16 17 18 19 20 16 H 0.000000 17 H 3.453119 0.000000 18 H 2.413609 2.344765 0.000000 19 C 3.189387 5.002086 5.001676 0.000000 20 O 3.206652 4.068902 4.682485 1.421634 0.000000 21 O 2.080525 4.682537 4.068043 1.421307 2.291677 22 H 3.817977 5.883316 5.882531 1.098003 2.065077 23 H 3.932306 5.432997 5.433347 1.097350 2.073055 21 22 23 21 O 0.000000 22 H 2.064960 0.000000 23 H 2.073200 1.801289 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 -1.043180 1.353152 0.252740 2 6 0 -2.082507 0.776247 -0.693918 3 6 0 -2.079403 -0.781678 -0.691954 4 6 0 -1.035151 -1.352034 0.253638 5 6 0 -0.813520 -0.690517 1.484769 6 6 0 -0.816720 0.693861 1.483673 7 1 0 -0.932602 2.436085 0.222398 8 1 0 -3.072565 1.137697 -0.384693 9 1 0 -3.066995 -1.146442 -0.379001 10 1 0 -0.921498 -2.434771 0.225753 11 1 0 -0.455102 -1.245025 2.349062 12 1 0 -0.460839 1.251231 2.347229 13 6 0 0.719775 0.711504 -0.880360 14 6 0 0.718730 -0.713146 -0.876688 15 1 0 0.483775 1.298104 -1.762336 16 1 0 0.485431 -1.301902 -1.758130 17 1 0 -1.926475 1.168761 -1.707461 18 1 0 -1.924305 -1.176002 -1.704942 19 6 0 2.471885 0.001803 0.369437 20 8 0 1.854729 1.146532 -0.204807 21 8 0 1.854902 -1.145139 -0.199746 22 1 0 3.541775 0.001436 0.122566 23 1 0 2.332894 0.004531 1.457946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9365584 1.0072125 0.9413027 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.971324152898 2.557086921367 0.477609636325 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 -1.971324152898 2.557086921367 0.477609636325 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 -1.971324152898 2.557086921367 0.477609636325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.971324152898 2.557086921367 0.477609636325 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.935367657209 1.466894668083 -1.311314725180 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.935367657209 1.466894668083 -1.311314725180 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.935367657209 1.466894668083 -1.311314725180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.935367657209 1.466894668083 -1.311314725180 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.929502249198 -1.477156918095 -1.307603303055 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.929502249198 -1.477156918095 -1.307603303055 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.929502249198 -1.477156918095 -1.307603303055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.929502249198 -1.477156918095 -1.307603303055 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.956152066008 -2.554973758705 0.479306610393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.956152066008 -2.554973758705 0.479306610393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.956152066008 -2.554973758705 0.479306610393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.956152066008 -2.554973758705 0.479306610393 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.537330045257 -1.304887839407 2.805807034098 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 18 SP 3 bf 62 - 65 -1.537330045257 -1.304887839407 2.805807034098 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 19 SP 1 bf 66 - 69 -1.537330045257 -1.304887839407 2.805807034098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.537330045257 -1.304887839407 2.805807034098 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.543376900607 1.311207445605 2.803735894257 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 C6 Shell 22 SP 3 bf 77 - 80 -1.543376900607 1.311207445605 2.803735894257 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 C6 Shell 23 SP 1 bf 81 - 84 -1.543376900607 1.311207445605 2.803735894257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.543376900607 1.311207445605 2.803735894257 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.762361806718 4.603533690202 0.420271566001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.762361806718 4.603533690202 0.420271566001 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.806306062837 2.149936370675 -0.726964161738 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.806306062837 2.149936370675 -0.726964161738 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.795780730914 -2.166460789848 -0.716207840590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.795780730914 -2.166460789848 -0.716207840590 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.741379231647 -4.601050184672 0.426611597177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.741379231647 -4.601050184672 0.426611597177 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.860018291617 -2.352756167358 4.439084102668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.860018291617 -2.352756167358 4.439084102668 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.870859166699 2.364484031327 4.435620234667 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 -0.870859166699 2.364484031327 4.435620234667 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.360177857360 1.344547586015 -1.663639044847 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.360177857360 1.344547586015 -1.663639044847 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.360177857360 1.344547586015 -1.663639044847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.360177857360 1.344547586015 -1.663639044847 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.358202817472 -1.347650748998 -1.656699970487 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 C14 Shell 42 SP 3 bf 119 - 122 1.358202817472 -1.347650748998 -1.656699970487 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 C14 Shell 43 SP 1 bf 123 - 126 1.358202817472 -1.347650748998 -1.656699970487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.358202817472 -1.347650748998 -1.656699970487 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.914202603674 2.453060981299 -3.330332140625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.914202603674 2.453060981299 -3.330332140625 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.917331486303 -2.460238302881 -3.322383952510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.917331486303 -2.460238302881 -3.322383952510 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.640509833178 2.208638601169 -3.226633419083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.640509833178 2.208638601169 -3.226633419083 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -3.636409581855 -2.222321315775 -3.221873198954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -3.636409581855 -2.222321315775 -3.221873198954 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.671185774519 0.003406720243 0.698135006855 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 C19 Shell 54 SP 3 bf 142 - 145 4.671185774519 0.003406720243 0.698135006855 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 C19 Shell 55 SP 1 bf 146 - 149 4.671185774519 0.003406720243 0.698135006855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.671185774519 0.003406720243 0.698135006855 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.504930175086 2.166631146212 -0.387028886598 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.504930175086 2.166631146212 -0.387028886598 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.504930175086 2.166631146212 -0.387028886598 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.504930175086 2.166631146212 -0.387028886598 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.505256653610 -2.163999430497 -0.377464982640 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 O21 Shell 62 SP 3 bf 172 - 175 3.505256653610 -2.163999430497 -0.377464982640 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 O21 Shell 63 SP 1 bf 176 - 179 3.505256653610 -2.163999430497 -0.377464982640 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.505256653610 -2.163999430497 -0.377464982640 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.692984866761 0.002712983422 0.231616426703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.692984866761 0.002712983422 0.231616426703 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.408530850112 0.008561920069 2.755118910036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.408530850112 0.008561920069 2.755118910036 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8004527356 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= 1.19D-03 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) = -500.494660475 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0096 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= 1.25D-01 1.57D-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= 1.03D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.59D-05 1.44D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-07 5.19D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-10 1.66D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-13 4.53D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 387 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 -- -19.16994 -19.16966 -10.28597 -10.24476 -10.24430 Alpha occ. eigenvalues -- -10.19078 -10.19067 -10.18524 -10.18506 -10.17081 Alpha occ. eigenvalues -- -10.17019 -1.10212 -1.00857 -0.83187 -0.76187 Alpha occ. eigenvalues -- -0.73681 -0.72765 -0.63931 -0.61134 -0.60245 Alpha occ. eigenvalues -- -0.58817 -0.52835 -0.50111 -0.49399 -0.47438 Alpha occ. eigenvalues -- -0.45734 -0.44624 -0.42971 -0.40607 -0.39299 Alpha occ. eigenvalues -- -0.39285 -0.38478 -0.36601 -0.34999 -0.34368 Alpha occ. eigenvalues -- -0.33642 -0.32037 -0.31762 -0.27963 -0.20285 Alpha occ. eigenvalues -- -0.18888 Alpha virt. eigenvalues -- 0.00424 0.00908 0.08132 0.10940 0.11131 Alpha virt. eigenvalues -- 0.11802 0.13035 0.13756 0.14133 0.15274 Alpha virt. eigenvalues -- 0.16908 0.17031 0.17868 0.18295 0.19834 Alpha virt. eigenvalues -- 0.20029 0.20790 0.23634 0.24506 0.24807 Alpha virt. eigenvalues -- 0.29581 0.31052 0.32145 0.35634 0.42696 Alpha virt. eigenvalues -- 0.46033 0.47870 0.49123 0.50603 0.52353 Alpha virt. eigenvalues -- 0.53488 0.53903 0.56498 0.57684 0.57969 Alpha virt. eigenvalues -- 0.58314 0.60373 0.61188 0.64431 0.64982 Alpha virt. eigenvalues -- 0.67944 0.70576 0.72740 0.73537 0.75835 Alpha virt. eigenvalues -- 0.78585 0.80266 0.80752 0.83285 0.84272 Alpha virt. eigenvalues -- 0.84308 0.85018 0.85324 0.86183 0.87107 Alpha virt. eigenvalues -- 0.88314 0.88686 0.88749 0.89810 0.92708 Alpha virt. eigenvalues -- 0.94872 0.95822 0.96507 1.00632 1.02648 Alpha virt. eigenvalues -- 1.03609 1.06062 1.11796 1.11969 1.15278 Alpha virt. eigenvalues -- 1.15489 1.20668 1.21508 1.23713 1.24431 Alpha virt. eigenvalues -- 1.29387 1.36347 1.42057 1.44528 1.46001 Alpha virt. eigenvalues -- 1.46744 1.48417 1.53830 1.53986 1.60657 Alpha virt. eigenvalues -- 1.61490 1.69283 1.69803 1.73657 1.76294 Alpha virt. eigenvalues -- 1.76467 1.77244 1.85421 1.86490 1.86927 Alpha virt. eigenvalues -- 1.91192 1.94470 1.96613 1.98381 1.98514 Alpha virt. eigenvalues -- 1.99551 2.00800 2.02426 2.05513 2.08187 Alpha virt. eigenvalues -- 2.12333 2.13055 2.17132 2.17903 2.25719 Alpha virt. eigenvalues -- 2.25839 2.28329 2.28978 2.29369 2.32933 Alpha virt. eigenvalues -- 2.36334 2.39883 2.42706 2.45556 2.46082 Alpha virt. eigenvalues -- 2.48221 2.51548 2.54886 2.57496 2.60619 Alpha virt. eigenvalues -- 2.62513 2.66799 2.67909 2.68858 2.73597 Alpha virt. eigenvalues -- 2.78110 2.78169 2.84276 2.89353 2.92668 Alpha virt. eigenvalues -- 3.08622 3.10689 4.01102 4.11983 4.12701 Alpha virt. eigenvalues -- 4.25498 4.27835 4.36930 4.37622 4.45449 Alpha virt. eigenvalues -- 4.52196 4.62415 4.88032 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16994 -19.16966 -10.28597 -10.24476 -10.24430 1 1 C 1S -0.00001 0.00001 0.00004 -0.00006 0.00016 2 2S -0.00011 0.00003 0.00012 -0.00044 0.00086 3 2PX 0.00004 0.00001 0.00002 -0.00007 0.00000 4 2PY 0.00000 0.00000 -0.00004 0.00006 -0.00011 5 2PZ 0.00001 0.00001 0.00001 -0.00003 0.00009 6 3S 0.00067 -0.00030 -0.00082 0.00176 -0.00365 7 3PX -0.00014 -0.00009 -0.00015 0.00106 -0.00126 8 3PY -0.00020 0.00016 0.00048 -0.00031 0.00112 9 3PZ -0.00033 -0.00012 -0.00034 -0.00002 -0.00025 10 4XX 0.00005 0.00000 0.00003 -0.00004 0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 0.00025 12 4ZZ 0.00000 0.00001 0.00003 -0.00013 0.00018 13 4XY 0.00002 0.00001 0.00003 -0.00009 0.00014 14 4XZ 0.00000 -0.00001 -0.00002 -0.00009 0.00012 15 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00002 16 2 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 17 2S 0.00014 -0.00003 -0.00005 -0.00011 0.00014 18 2PX 0.00003 -0.00001 -0.00003 -0.00013 0.00014 19 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 20 2PZ -0.00002 0.00000 0.00001 0.00005 0.00000 21 3S -0.00088 0.00026 0.00012 0.00033 -0.00003 22 3PX -0.00050 0.00017 0.00023 0.00035 -0.00050 23 3PY 0.00007 -0.00016 -0.00015 0.00007 -0.00013 24 3PZ -0.00008 0.00000 0.00008 -0.00025 0.00045 25 4XX 0.00002 -0.00001 -0.00001 -0.00006 0.00006 26 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00006 27 4ZZ 0.00003 0.00000 -0.00002 -0.00003 0.00004 28 4XY -0.00001 -0.00002 0.00000 0.00004 0.00001 29 4XZ -0.00002 0.00000 0.00002 -0.00001 0.00000 30 4YZ 0.00000 0.00000 -0.00001 0.00003 -0.00005 31 3 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00007 32 2S -0.00003 0.00014 -0.00005 -0.00011 -0.00015 33 2PX -0.00001 0.00003 -0.00003 -0.00013 -0.00015 34 2PY 0.00002 0.00001 -0.00004 -0.00003 0.00001 35 2PZ 0.00000 -0.00002 0.00001 0.00005 0.00000 36 3S 0.00027 -0.00088 0.00013 0.00033 0.00005 37 3PX 0.00017 -0.00050 0.00023 0.00034 0.00051 38 3PY 0.00016 -0.00006 0.00015 -0.00008 -0.00013 39 3PZ 0.00000 -0.00008 0.00008 -0.00024 -0.00045 40 4XX -0.00001 0.00002 -0.00001 -0.00005 -0.00006 41 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00006 42 4ZZ 0.00000 0.00003 -0.00002 -0.00003 -0.00004 43 4XY 0.00002 0.00001 0.00000 -0.00004 0.00001 44 4XZ 0.00000 -0.00002 0.00002 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00001 -0.00003 -0.00005 46 4 C 1S 0.00001 -0.00001 0.00004 -0.00006 -0.00016 47 2S 0.00004 -0.00011 0.00012 -0.00042 -0.00087 48 2PX 0.00001 0.00004 0.00002 -0.00007 0.00000 49 2PY 0.00000 0.00000 0.00004 -0.00006 -0.00011 50 2PZ 0.00001 0.00001 0.00001 -0.00003 -0.00009 51 3S -0.00031 0.00066 -0.00083 0.00170 0.00371 52 3PX -0.00009 -0.00014 -0.00015 0.00104 0.00129 53 3PY -0.00016 0.00020 -0.00049 0.00030 0.00113 54 3PZ -0.00012 -0.00034 -0.00035 -0.00003 0.00025 55 4XX 0.00000 0.00005 0.00003 -0.00004 -0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00025 57 4ZZ 0.00001 0.00000 0.00003 -0.00012 -0.00019 58 4XY -0.00001 -0.00002 -0.00003 0.00009 0.00014 59 4XZ -0.00001 0.00000 -0.00002 -0.00009 -0.00012 60 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00002 61 5 C 1S -0.00001 0.00000 -0.00002 -0.00012 -0.00013 62 2S -0.00003 -0.00002 -0.00005 -0.00015 -0.00031 63 2PX -0.00001 0.00003 -0.00004 -0.00007 -0.00004 64 2PY -0.00001 -0.00002 -0.00001 -0.00004 0.00003 65 2PZ 0.00000 -0.00001 -0.00003 0.00014 0.00015 66 3S 0.00041 -0.00012 0.00079 -0.00009 0.00072 67 3PX 0.00003 -0.00002 0.00002 0.00003 0.00023 68 3PY 0.00005 -0.00010 -0.00018 0.00021 0.00113 69 3PZ -0.00014 0.00005 -0.00023 -0.00005 0.00033 70 4XX -0.00003 0.00003 -0.00005 -0.00011 -0.00015 71 4YY -0.00001 0.00002 -0.00002 -0.00010 -0.00013 72 4ZZ -0.00001 0.00001 0.00001 -0.00013 -0.00013 73 4XY 0.00001 -0.00001 -0.00001 0.00005 0.00007 74 4XZ 0.00000 -0.00001 0.00002 -0.00002 -0.00002 75 4YZ 0.00000 0.00001 0.00000 0.00004 -0.00001 76 6 C 1S 0.00000 -0.00001 -0.00002 -0.00012 0.00013 77 2S -0.00002 -0.00003 -0.00005 -0.00016 0.00030 78 2PX 0.00003 -0.00001 -0.00004 -0.00007 0.00004 79 2PY 0.00002 0.00001 0.00001 0.00003 0.00003 80 2PZ -0.00001 0.00000 -0.00003 0.00014 -0.00014 81 3S -0.00013 0.00040 0.00077 -0.00008 -0.00071 82 3PX -0.00002 0.00003 0.00002 0.00004 -0.00023 83 3PY 0.00010 -0.00005 0.00018 -0.00023 0.00112 84 3PZ 0.00006 -0.00014 -0.00022 -0.00004 -0.00034 85 4XX 0.00003 -0.00002 -0.00005 -0.00011 0.00015 86 4YY 0.00002 -0.00001 -0.00002 -0.00011 0.00013 87 4ZZ 0.00001 -0.00001 0.00001 -0.00013 0.00012 88 4XY 0.00001 -0.00001 0.00001 -0.00005 0.00007 89 4XZ -0.00001 0.00000 0.00002 -0.00002 0.00002 90 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 91 7 H 1S -0.00001 0.00000 0.00000 -0.00010 0.00009 92 2S 0.00002 -0.00003 -0.00014 -0.00009 0.00008 93 8 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 94 2S -0.00012 0.00005 0.00009 0.00033 -0.00039 95 9 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 96 2S 0.00005 -0.00012 0.00009 0.00032 0.00040 97 10 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00010 98 2S -0.00003 0.00002 -0.00014 -0.00009 -0.00008 99 11 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 100 2S 0.00001 -0.00001 -0.00011 -0.00005 -0.00003 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00007 0.00000 102 2S -0.00001 0.00001 -0.00011 -0.00005 0.00003 103 13 C 1S 0.00001 -0.00001 -0.00014 0.71063 -0.69376 104 2S 0.00031 0.00005 -0.00039 0.03498 -0.03500 105 2PX 0.00029 -0.00004 0.00006 0.00047 -0.00039 106 2PY 0.00015 0.00002 0.00015 0.00020 0.00008 107 2PZ 0.00019 -0.00004 0.00000 0.00047 -0.00048 108 3S -0.00233 0.00036 0.00101 -0.00774 0.01834 109 3PX -0.00128 0.00048 0.00077 0.00014 -0.00021 110 3PY -0.00061 -0.00008 -0.00052 -0.00050 -0.00415 111 3PZ -0.00085 0.00047 0.00082 -0.00062 0.00177 112 4XX 0.00011 -0.00004 0.00010 -0.00635 0.00592 113 4YY 0.00010 -0.00010 -0.00004 -0.00652 0.00575 114 4ZZ 0.00004 -0.00004 -0.00005 -0.00634 0.00592 115 4XY 0.00008 0.00002 -0.00004 0.00011 -0.00001 116 4XZ 0.00005 -0.00001 0.00018 0.00021 -0.00021 117 4YZ 0.00006 0.00002 0.00000 -0.00007 0.00000 118 14 C 1S -0.00001 0.00001 -0.00014 0.69346 0.71093 119 2S 0.00004 0.00031 -0.00039 0.03413 0.03586 120 2PX -0.00005 0.00029 0.00006 0.00046 0.00040 121 2PY -0.00002 -0.00015 -0.00015 -0.00020 0.00008 122 2PZ -0.00004 0.00019 0.00000 0.00046 0.00049 123 3S 0.00040 -0.00232 0.00101 -0.00738 -0.01858 124 3PX 0.00051 -0.00127 0.00077 0.00013 0.00021 125 3PY 0.00007 0.00060 0.00052 0.00059 -0.00413 126 3PZ 0.00049 -0.00084 0.00082 -0.00062 -0.00177 127 4XX -0.00004 0.00011 0.00010 -0.00620 -0.00607 128 4YY -0.00011 0.00010 -0.00004 -0.00637 -0.00591 129 4ZZ -0.00004 0.00004 -0.00005 -0.00619 -0.00607 130 4XY -0.00002 -0.00008 0.00004 -0.00011 -0.00001 131 4XZ -0.00001 0.00005 0.00017 0.00021 0.00021 132 4YZ -0.00002 -0.00006 0.00000 0.00007 0.00001 133 15 H 1S 0.00009 0.00005 0.00007 -0.00024 -0.00001 134 2S 0.00001 0.00014 0.00034 0.00163 -0.00125 135 16 H 1S 0.00005 0.00009 0.00007 -0.00024 0.00000 136 2S 0.00014 0.00001 0.00034 0.00160 0.00130 137 17 H 1S 0.00008 -0.00002 -0.00002 -0.00004 0.00006 138 2S 0.00000 0.00001 0.00005 -0.00033 0.00030 139 18 H 1S -0.00002 0.00007 -0.00002 -0.00004 -0.00006 140 2S 0.00001 0.00000 0.00005 -0.00033 -0.00031 141 19 C 1S 0.00001 0.00001 0.99303 0.00004 0.00000 142 2S 0.00025 0.00026 0.04866 -0.00061 -0.00001 143 2PX -0.00013 -0.00013 -0.00078 -0.00007 0.00000 144 2PY 0.00031 -0.00031 0.00000 0.00000 0.00009 145 2PZ -0.00014 -0.00014 -0.00064 -0.00011 0.00000 146 3S -0.00198 -0.00201 -0.01352 0.00297 0.00004 147 3PX 0.00039 0.00040 0.00052 -0.00158 -0.00002 148 3PY -0.00084 0.00083 0.00000 -0.00001 0.00025 149 3PZ 0.00046 0.00047 -0.00006 -0.00080 -0.00001 150 4XX 0.00006 0.00007 -0.00876 0.00009 0.00000 151 4YY 0.00027 0.00027 -0.00875 0.00003 0.00000 152 4ZZ 0.00006 0.00006 -0.00879 -0.00002 0.00000 153 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 154 4XZ 0.00006 0.00006 0.00007 0.00024 0.00000 155 4YZ -0.00011 0.00010 0.00000 0.00000 0.00003 156 20 O 1S 0.99267 0.00788 -0.00007 -0.00003 0.00013 157 2S 0.02572 0.00027 0.00003 0.00012 0.00032 158 2PX -0.00030 0.00000 -0.00009 0.00010 -0.00008 159 2PY -0.00088 0.00002 0.00000 -0.00004 -0.00004 160 2PZ -0.00005 0.00002 -0.00006 0.00006 0.00000 161 3S 0.01337 -0.00011 0.00100 -0.00017 -0.00313 162 3PX -0.00039 0.00012 0.00060 -0.00025 0.00036 163 3PY -0.00042 -0.00012 0.00042 0.00079 0.00025 164 3PZ -0.00017 0.00000 0.00035 -0.00018 -0.00018 165 4XX -0.00823 -0.00005 -0.00012 -0.00020 0.00046 166 4YY -0.00830 -0.00011 -0.00050 -0.00002 0.00037 167 4ZZ -0.00823 -0.00005 0.00001 -0.00002 0.00027 168 4XY 0.00001 0.00000 0.00016 -0.00012 0.00019 169 4XZ -0.00003 -0.00002 -0.00019 -0.00030 0.00035 170 4YZ 0.00002 0.00000 0.00020 -0.00002 0.00012 171 21 O 1S -0.00786 0.99267 -0.00007 -0.00003 -0.00013 172 2S -0.00014 0.02572 0.00003 0.00012 -0.00032 173 2PX 0.00001 -0.00029 -0.00009 0.00009 0.00008 174 2PY -0.00003 0.00087 -0.00001 0.00004 -0.00004 175 2PZ 0.00002 -0.00005 -0.00006 0.00006 0.00001 176 3S -0.00033 0.01336 0.00100 -0.00021 0.00315 177 3PX 0.00012 -0.00039 0.00060 -0.00026 -0.00037 178 3PY 0.00011 0.00042 -0.00042 -0.00079 0.00023 179 3PZ 0.00000 -0.00017 0.00035 -0.00018 0.00017 180 4XX 0.00008 -0.00823 -0.00012 -0.00019 -0.00046 181 4YY 0.00002 -0.00830 -0.00050 -0.00002 -0.00037 182 4ZZ 0.00008 -0.00823 0.00002 -0.00002 -0.00027 183 4XY 0.00001 -0.00001 -0.00016 0.00011 0.00019 184 4XZ -0.00002 -0.00003 -0.00019 -0.00029 -0.00036 185 4YZ 0.00000 -0.00002 -0.00020 0.00002 0.00012 186 22 H 1S 0.00012 0.00012 -0.00017 -0.00006 0.00000 187 2S 0.00006 0.00006 0.00244 0.00021 0.00000 188 23 H 1S 0.00010 0.00010 -0.00009 -0.00016 0.00000 189 2S 0.00000 0.00000 0.00283 -0.00018 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.19078 -10.19067 -10.18524 -10.18506 -10.17081 1 1 C 1S -0.10459 0.98746 -0.01599 0.01366 -0.00958 2 2S -0.00643 0.05034 -0.00096 0.00090 -0.00059 3 2PX -0.00008 0.00013 0.00008 0.00009 0.00002 4 2PY 0.00038 -0.00047 0.00007 -0.00004 0.00005 5 2PZ 0.00011 -0.00016 0.00006 0.00008 -0.00020 6 3S 0.00989 -0.02441 0.00312 -0.00448 0.00245 7 3PX -0.00019 -0.00001 -0.00120 0.00113 0.00031 8 3PY -0.00475 0.00512 -0.00053 0.00135 -0.00048 9 3PZ 0.00049 -0.00036 -0.00125 0.00106 0.00138 10 4XX 0.00059 -0.00874 -0.00008 0.00009 0.00003 11 4YY 0.00061 -0.00837 0.00006 0.00004 0.00009 12 4ZZ 0.00063 -0.00853 -0.00007 0.00003 -0.00015 13 4XY 0.00000 0.00004 -0.00004 0.00002 0.00000 14 4XZ 0.00008 0.00008 -0.00009 0.00009 -0.00003 15 4YZ -0.00004 -0.00006 -0.00005 0.00006 0.00005 16 2 C 1S -0.00185 0.02066 0.74595 -0.65527 0.00028 17 2S 0.00020 0.00050 0.03748 -0.03363 -0.00023 18 2PX -0.00017 0.00008 0.00012 -0.00013 0.00001 19 2PY 0.00007 -0.00006 0.00001 0.00004 0.00005 20 2PZ -0.00008 0.00000 0.00004 -0.00003 -0.00013 21 3S -0.00507 0.00783 -0.01155 0.01915 0.00074 22 3PX -0.00126 0.00233 -0.00078 0.00154 0.00011 23 3PY 0.00101 -0.00028 -0.00088 -0.00289 -0.00002 24 3PZ -0.00163 0.00239 -0.00050 0.00090 0.00059 25 4XX -0.00002 -0.00037 -0.00673 0.00565 -0.00006 26 4YY 0.00004 -0.00039 -0.00704 0.00555 -0.00008 27 4ZZ 0.00001 -0.00044 -0.00671 0.00565 -0.00005 28 4XY 0.00003 -0.00019 -0.00004 -0.00004 0.00001 29 4XZ 0.00000 -0.00011 -0.00007 0.00007 0.00007 30 4YZ 0.00002 -0.00015 -0.00002 -0.00003 0.00000 31 3 C 1S 0.02007 0.00246 0.65500 0.74620 0.00023 32 2S 0.00042 0.00030 0.03282 0.03820 -0.00018 33 2PX 0.00011 -0.00014 0.00010 0.00014 0.00001 34 2PY 0.00007 -0.00006 -0.00002 0.00004 -0.00005 35 2PZ 0.00001 -0.00008 0.00004 0.00003 -0.00011 36 3S 0.00874 -0.00331 -0.00898 -0.02048 0.00055 37 3PX 0.00256 -0.00074 -0.00058 -0.00162 0.00010 38 3PY 0.00050 -0.00094 0.00125 -0.00276 -0.00006 39 3PZ 0.00267 -0.00108 -0.00038 -0.00095 0.00046 40 4XX -0.00036 -0.00010 -0.00595 -0.00648 -0.00005 41 4YY -0.00038 -0.00005 -0.00626 -0.00641 -0.00007 42 4ZZ -0.00042 -0.00008 -0.00593 -0.00647 -0.00004 43 4XY 0.00020 0.00001 0.00005 -0.00004 -0.00001 44 4XZ -0.00010 -0.00003 -0.00006 -0.00008 0.00006 45 4YZ 0.00015 0.00001 0.00002 -0.00003 -0.00001 46 4 C 1S 0.98753 0.10410 -0.01374 -0.01523 -0.00760 47 2S 0.05058 0.00423 -0.00082 -0.00100 -0.00052 48 2PX 0.00014 -0.00005 0.00009 -0.00008 0.00001 49 2PY 0.00054 -0.00027 -0.00007 -0.00005 -0.00004 50 2PZ -0.00018 0.00007 0.00007 -0.00007 -0.00019 51 3S -0.02601 0.00457 0.00250 0.00483 0.00181 52 3PX 0.00004 -0.00020 -0.00104 -0.00128 0.00032 53 3PY -0.00599 0.00357 0.00033 0.00139 0.00031 54 3PZ -0.00043 0.00040 -0.00111 -0.00120 0.00117 55 4XX -0.00867 -0.00125 -0.00007 -0.00010 0.00001 56 4YY -0.00831 -0.00116 0.00006 -0.00003 0.00009 57 4ZZ -0.00847 -0.00117 -0.00006 -0.00004 -0.00011 58 4XY -0.00004 -0.00001 0.00004 0.00002 0.00001 59 4XZ 0.00006 0.00009 -0.00008 -0.00010 -0.00002 60 4YZ 0.00005 0.00006 0.00004 0.00006 -0.00003 61 5 C 1S 0.01167 0.00133 -0.00049 -0.00049 0.62075 62 2S 0.00017 -0.00003 -0.00022 -0.00028 0.03076 63 2PX 0.00011 -0.00002 0.00006 0.00002 0.00014 64 2PY 0.00014 -0.00002 -0.00007 0.00003 -0.00016 65 2PZ 0.00006 0.00013 0.00010 0.00015 -0.00021 66 3S 0.00950 -0.00351 0.00046 0.00043 -0.00580 67 3PX -0.00142 0.00077 -0.00010 0.00001 -0.00020 68 3PY -0.00021 -0.00055 0.00003 0.00014 0.00103 69 3PZ -0.00512 0.00228 -0.00043 -0.00053 0.00076 70 4XX -0.00019 -0.00008 -0.00009 -0.00009 -0.00594 71 4YY -0.00026 0.00002 -0.00003 -0.00008 -0.00597 72 4ZZ -0.00027 -0.00007 -0.00005 -0.00005 -0.00585 73 4XY -0.00005 0.00001 -0.00003 -0.00005 -0.00001 74 4XZ -0.00003 0.00000 0.00004 0.00003 0.00007 75 4YZ -0.00020 -0.00005 0.00006 0.00000 -0.00004 76 6 C 1S -0.00116 0.01186 -0.00056 0.00043 0.77453 77 2S -0.00006 0.00016 -0.00025 0.00025 0.03856 78 2PX -0.00004 0.00011 0.00006 -0.00001 0.00015 79 2PY 0.00005 -0.00013 0.00007 0.00005 0.00010 80 2PZ 0.00012 0.00009 0.00012 -0.00013 -0.00028 81 3S -0.00542 0.00856 0.00049 -0.00036 -0.00942 82 3PX 0.00106 -0.00124 -0.00010 -0.00003 -0.00016 83 3PY 0.00050 0.00031 -0.00004 0.00013 -0.00025 84 3PZ 0.00330 -0.00453 -0.00049 0.00046 0.00133 85 4XX -0.00004 -0.00021 -0.00010 0.00008 -0.00737 86 4YY 0.00007 -0.00026 -0.00004 0.00007 -0.00731 87 4ZZ -0.00001 -0.00028 -0.00005 0.00004 -0.00723 88 4XY -0.00002 0.00005 0.00003 -0.00005 0.00002 89 4XZ 0.00000 -0.00003 0.00005 -0.00003 0.00010 90 4YZ 0.00001 0.00021 -0.00006 -0.00001 0.00002 91 7 H 1S 0.00008 -0.00018 -0.00011 0.00006 -0.00005 92 2S 0.00092 0.00156 0.00005 -0.00003 0.00000 93 8 H 1S 0.00020 -0.00032 -0.00009 -0.00022 -0.00008 94 2S 0.00001 0.00015 0.00192 -0.00174 -0.00015 95 9 H 1S -0.00036 0.00013 -0.00012 0.00021 -0.00006 96 2S 0.00014 0.00003 0.00168 0.00197 -0.00013 97 10 H 1S -0.00019 0.00004 -0.00011 -0.00007 -0.00005 98 2S 0.00135 0.00122 0.00004 0.00003 0.00001 99 11 H 1S -0.00003 -0.00011 0.00002 0.00001 -0.00027 100 2S 0.00089 -0.00045 0.00024 0.00026 0.00124 101 12 H 1S -0.00010 -0.00005 0.00002 -0.00001 -0.00033 102 2S -0.00063 0.00077 0.00027 -0.00022 0.00141 103 13 C 1S 0.00010 -0.00028 0.00002 -0.00002 0.00000 104 2S 0.00067 -0.00132 -0.00001 -0.00003 -0.00026 105 2PX -0.00006 0.00009 0.00009 -0.00005 0.00011 106 2PY 0.00012 0.00001 -0.00004 0.00003 0.00015 107 2PZ 0.00001 -0.00004 0.00004 -0.00006 -0.00020 108 3S -0.00572 0.00797 -0.00014 0.00077 0.00117 109 3PX 0.00035 -0.00086 -0.00074 0.00148 0.00042 110 3PY 0.00171 -0.00074 -0.00001 -0.00020 -0.00046 111 3PZ -0.00208 0.00272 -0.00069 0.00174 0.00115 112 4XX -0.00005 0.00003 -0.00012 0.00012 -0.00012 113 4YY 0.00007 -0.00027 -0.00006 0.00007 -0.00014 114 4ZZ 0.00007 -0.00025 -0.00009 0.00005 -0.00016 115 4XY -0.00005 -0.00002 -0.00003 -0.00003 0.00003 116 4XZ 0.00001 -0.00012 -0.00005 0.00004 0.00006 117 4YZ 0.00006 0.00004 -0.00006 0.00003 0.00006 118 14 C 1S -0.00030 0.00004 0.00002 0.00002 0.00001 119 2S -0.00143 0.00038 -0.00002 0.00003 -0.00016 120 2PX 0.00009 -0.00004 0.00008 0.00006 0.00009 121 2PY 0.00002 -0.00012 0.00003 0.00004 -0.00016 122 2PZ -0.00004 0.00001 0.00003 0.00007 -0.00015 123 3S 0.00901 -0.00397 -0.00002 -0.00078 0.00040 124 3PX -0.00093 0.00016 -0.00054 -0.00157 0.00019 125 3PY 0.00109 -0.00154 0.00005 -0.00020 0.00013 126 3PZ 0.00310 -0.00147 -0.00045 -0.00181 0.00065 127 4XX 0.00005 -0.00004 -0.00011 -0.00014 -0.00010 128 4YY -0.00027 0.00002 -0.00005 -0.00008 -0.00012 129 4ZZ -0.00026 0.00002 -0.00009 -0.00007 -0.00012 130 4XY 0.00001 0.00006 0.00003 -0.00002 -0.00002 131 4XZ -0.00012 -0.00002 -0.00005 -0.00005 0.00005 132 4YZ -0.00003 -0.00007 0.00006 0.00003 -0.00007 133 15 H 1S 0.00007 -0.00020 -0.00004 0.00019 0.00008 134 2S -0.00037 0.00002 -0.00053 0.00073 0.00052 135 16 H 1S -0.00021 0.00003 -0.00002 -0.00019 0.00006 136 2S 0.00010 -0.00036 -0.00042 -0.00079 0.00031 137 17 H 1S 0.00011 -0.00020 -0.00006 -0.00031 0.00000 138 2S -0.00019 0.00011 0.00206 -0.00193 0.00033 139 18 H 1S -0.00022 0.00006 -0.00010 0.00030 0.00000 140 2S 0.00014 -0.00016 0.00179 0.00217 0.00025 141 19 C 1S 0.00001 0.00002 -0.00001 0.00000 0.00000 142 2S 0.00011 0.00014 -0.00008 -0.00001 -0.00005 143 2PX -0.00006 -0.00007 0.00002 0.00000 0.00010 144 2PY -0.00008 0.00007 0.00000 0.00002 0.00000 145 2PZ 0.00003 0.00004 0.00002 0.00000 -0.00011 146 3S -0.00053 -0.00065 0.00021 0.00001 0.00080 147 3PX 0.00040 0.00049 -0.00007 0.00000 -0.00103 148 3PY 0.00016 -0.00013 0.00001 -0.00014 0.00000 149 3PZ -0.00014 -0.00017 -0.00005 0.00000 -0.00010 150 4XX 0.00003 0.00004 -0.00002 0.00000 -0.00008 151 4YY 0.00001 0.00002 0.00001 0.00000 0.00005 152 4ZZ 0.00004 0.00005 -0.00003 0.00000 0.00002 153 4XY 0.00004 -0.00003 0.00000 0.00000 0.00000 154 4XZ -0.00002 -0.00002 0.00001 0.00000 0.00007 155 4YZ -0.00003 0.00002 0.00000 0.00003 0.00000 156 20 O 1S -0.00006 0.00008 -0.00005 0.00007 0.00008 157 2S -0.00030 0.00040 -0.00023 0.00031 0.00040 158 2PX 0.00003 -0.00005 0.00003 -0.00004 -0.00001 159 2PY 0.00002 -0.00002 0.00000 0.00000 -0.00004 160 2PZ -0.00003 -0.00001 0.00001 -0.00001 -0.00001 161 3S 0.00189 -0.00246 0.00120 -0.00188 -0.00224 162 3PX -0.00073 0.00118 -0.00041 0.00065 0.00041 163 3PY -0.00040 0.00026 -0.00016 0.00016 0.00068 164 3PZ 0.00005 0.00026 -0.00020 0.00024 -0.00005 165 4XX -0.00006 0.00006 -0.00009 0.00010 0.00019 166 4YY -0.00017 0.00022 -0.00015 0.00020 0.00012 167 4ZZ -0.00018 0.00029 -0.00015 0.00020 0.00025 168 4XY 0.00004 -0.00005 0.00005 -0.00005 -0.00005 169 4XZ 0.00000 -0.00002 0.00003 -0.00002 -0.00001 170 4YZ 0.00000 0.00001 0.00002 -0.00002 0.00003 171 21 O 1S 0.00009 -0.00004 -0.00004 -0.00007 0.00007 172 2S 0.00045 -0.00021 -0.00019 -0.00033 0.00035 173 2PX -0.00005 0.00002 0.00002 0.00004 -0.00002 174 2PY 0.00002 -0.00001 0.00000 0.00000 0.00004 175 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00000 176 3S -0.00278 0.00135 0.00095 0.00202 -0.00188 177 3PX 0.00130 -0.00047 -0.00032 -0.00070 0.00030 178 3PY -0.00033 0.00034 0.00013 0.00018 -0.00063 179 3PZ 0.00025 0.00010 -0.00016 -0.00026 -0.00009 180 4XX 0.00007 -0.00005 -0.00007 -0.00011 0.00019 181 4YY 0.00025 -0.00013 -0.00012 -0.00022 0.00010 182 4ZZ 0.00032 -0.00012 -0.00013 -0.00021 0.00023 183 4XY 0.00006 -0.00003 -0.00004 -0.00005 0.00005 184 4XZ -0.00002 -0.00001 0.00003 0.00003 -0.00001 185 4YZ -0.00001 0.00000 -0.00002 -0.00002 -0.00004 186 22 H 1S -0.00001 -0.00002 -0.00001 0.00000 0.00006 187 2S -0.00016 -0.00020 0.00001 0.00000 0.00041 188 23 H 1S 0.00006 0.00007 -0.00001 0.00000 -0.00024 189 2S 0.00019 0.00023 -0.00001 0.00000 0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.17019 -1.10212 -1.00857 -0.83187 -0.76187 1 1 C 1S 0.00751 -0.00235 0.00302 -0.08926 -0.01426 2 2S 0.00021 0.00289 -0.00020 0.16616 0.02851 3 2PX -0.00005 0.00216 -0.00193 -0.01874 -0.01566 4 2PY -0.00002 -0.00082 -0.00059 -0.04497 -0.00931 5 2PZ 0.00003 -0.00042 0.00068 0.01788 0.01925 6 3S -0.00251 0.00619 -0.02482 0.13174 0.01573 7 3PX 0.00007 -0.00027 -0.00465 -0.00358 -0.00293 8 3PY 0.00065 -0.00217 0.01197 -0.01555 -0.00102 9 3PZ -0.00081 -0.00213 -0.00201 -0.00260 0.00746 10 4XX -0.00008 0.00036 -0.00010 -0.00545 -0.00197 11 4YY 0.00003 -0.00031 0.00092 0.00082 0.00045 12 4ZZ 0.00017 -0.00026 0.00069 -0.00001 0.00079 13 4XY -0.00005 -0.00008 0.00020 0.00251 0.00120 14 4XZ 0.00003 -0.00006 0.00001 0.00505 0.00211 15 4YZ -0.00008 0.00006 0.00014 -0.00243 -0.00188 16 2 C 1S -0.00016 -0.00041 0.00003 -0.08350 -0.01689 17 2S 0.00023 0.00236 -0.00294 0.15751 0.03062 18 2PX 0.00002 0.00130 -0.00098 0.02498 -0.00347 19 2PY 0.00004 -0.00047 -0.00040 -0.01983 -0.00424 20 2PZ 0.00008 0.00004 0.00032 0.02649 0.00921 21 3S -0.00094 -0.00389 0.01567 0.11144 0.03201 22 3PX -0.00007 -0.00437 0.00972 0.00006 0.00110 23 3PY 0.00045 0.00017 -0.00716 -0.00419 0.00005 24 3PZ -0.00061 -0.00021 0.00013 0.00283 0.00212 25 4XX 0.00005 0.00024 -0.00021 -0.00085 -0.00100 26 4YY 0.00005 0.00037 -0.00009 0.00164 0.00011 27 4ZZ 0.00005 0.00031 -0.00027 -0.00025 -0.00007 28 4XY 0.00001 -0.00018 -0.00025 -0.00003 0.00017 29 4XZ -0.00004 -0.00010 0.00021 0.00248 0.00072 30 4YZ 0.00006 0.00006 -0.00013 0.00002 -0.00005 31 3 C 1S 0.00021 -0.00041 -0.00005 -0.08357 -0.01646 32 2S -0.00028 0.00237 0.00298 0.15763 0.02977 33 2PX -0.00002 0.00130 0.00100 0.02498 -0.00374 34 2PY 0.00003 0.00047 -0.00039 0.01994 0.00465 35 2PZ -0.00011 0.00003 -0.00032 0.02643 0.00900 36 3S 0.00108 -0.00389 -0.01566 0.11144 0.03155 37 3PX 0.00009 -0.00438 -0.00971 0.00001 0.00117 38 3PY 0.00045 -0.00015 -0.00720 0.00418 0.00007 39 3PZ 0.00073 -0.00020 -0.00008 0.00282 0.00213 40 4XX -0.00006 0.00023 0.00021 -0.00084 -0.00102 41 4YY -0.00007 0.00038 0.00009 0.00163 0.00016 42 4ZZ -0.00006 0.00031 0.00027 -0.00025 -0.00009 43 4XY 0.00001 0.00018 -0.00025 0.00002 -0.00016 44 4XZ 0.00005 -0.00010 -0.00021 0.00248 0.00070 45 4YZ 0.00006 -0.00006 -0.00013 -0.00001 0.00007 46 4 C 1S -0.00928 -0.00238 -0.00309 -0.08941 -0.01331 47 2S -0.00032 0.00295 0.00030 0.16638 0.02673 48 2PX 0.00005 0.00222 0.00203 -0.01902 -0.01582 49 2PY -0.00003 0.00084 -0.00057 0.04486 0.00920 50 2PZ -0.00007 -0.00043 -0.00070 0.01782 0.01929 51 3S 0.00296 0.00619 0.02497 0.13218 0.01407 52 3PX -0.00001 -0.00030 0.00465 -0.00366 -0.00290 53 3PY 0.00073 0.00216 0.01199 0.01564 0.00091 54 3PZ 0.00108 -0.00219 0.00200 -0.00267 0.00757 55 4XX 0.00009 0.00038 0.00013 -0.00541 -0.00194 56 4YY -0.00001 -0.00031 -0.00092 0.00079 0.00046 57 4ZZ -0.00020 -0.00026 -0.00069 -0.00002 0.00079 58 4XY -0.00005 0.00008 0.00021 -0.00253 -0.00121 59 4XZ -0.00004 -0.00007 -0.00002 0.00502 0.00209 60 4YZ -0.00009 -0.00007 0.00014 0.00245 0.00189 61 5 C 1S 0.77480 -0.00165 -0.00101 -0.09250 -0.03242 62 2S 0.03923 0.00174 0.00098 0.17691 0.06209 63 2PX 0.00008 0.00065 0.00049 -0.00897 -0.00463 64 2PY 0.00026 0.00009 -0.00077 0.03275 0.01536 65 2PZ -0.00034 -0.00120 -0.00054 -0.04932 -0.00471 66 3S -0.01725 0.00324 -0.00762 0.10951 0.04346 67 3PX 0.00014 0.00148 0.00292 0.00103 0.00027 68 3PY -0.00350 -0.00007 0.00059 0.00051 0.00299 69 3PZ 0.00268 -0.00040 0.00702 -0.00003 -0.00002 70 4XX -0.00718 -0.00015 0.00003 -0.00889 -0.00319 71 4YY -0.00679 -0.00017 -0.00040 0.00291 0.00118 72 4ZZ -0.00699 -0.00020 -0.00034 0.00138 -0.00088 73 4XY -0.00004 -0.00002 0.00006 -0.00050 -0.00033 74 4XZ 0.00012 -0.00019 -0.00014 0.00372 0.00172 75 4YZ 0.00009 0.00008 0.00008 -0.00012 -0.00039 76 6 C 1S -0.62108 -0.00165 0.00098 -0.09250 -0.03282 77 2S -0.03159 0.00172 -0.00092 0.17691 0.06291 78 2PX -0.00005 0.00064 -0.00047 -0.00888 -0.00462 79 2PY 0.00029 -0.00010 -0.00077 -0.03287 -0.01490 80 2PZ 0.00029 -0.00118 0.00051 -0.04920 -0.00508 81 3S 0.01558 0.00323 0.00765 0.10961 0.04372 82 3PX -0.00016 0.00149 -0.00293 0.00103 0.00031 83 3PY -0.00364 0.00004 0.00057 -0.00056 -0.00274 84 3PZ -0.00244 -0.00038 -0.00702 -0.00005 0.00010 85 4XX 0.00572 -0.00016 -0.00003 -0.00889 -0.00322 86 4YY 0.00532 -0.00017 0.00040 0.00291 0.00114 87 4ZZ 0.00555 -0.00020 0.00034 0.00136 -0.00083 88 4XY -0.00004 0.00002 0.00006 0.00043 0.00030 89 4XZ -0.00010 -0.00019 0.00014 0.00373 0.00174 90 4YZ 0.00010 -0.00008 0.00007 0.00014 0.00036 91 7 H 1S 0.00000 0.00065 -0.00106 0.03657 0.00489 92 2S 0.00008 0.00118 -0.00355 0.00648 0.00103 93 8 H 1S 0.00009 0.00001 0.00010 0.04022 0.01137 94 2S 0.00007 -0.00182 0.00333 0.00357 0.00274 95 9 H 1S -0.00011 0.00002 -0.00009 0.04027 0.01113 96 2S -0.00010 -0.00181 -0.00335 0.00358 0.00272 97 10 H 1S -0.00001 0.00066 0.00109 0.03667 0.00432 98 2S -0.00008 0.00119 0.00356 0.00651 0.00090 99 11 H 1S -0.00030 0.00022 0.00007 0.03513 0.01602 100 2S 0.00090 -0.00006 -0.00136 0.00100 0.00368 101 12 H 1S 0.00023 0.00022 -0.00005 0.03513 0.01624 102 2S -0.00061 -0.00006 0.00137 0.00101 0.00365 103 13 C 1S 0.00005 -0.05617 0.04486 -0.02890 0.12010 104 2S 0.00040 0.10457 -0.08920 0.05824 -0.24205 105 2PX -0.00004 0.06490 -0.06673 -0.01686 -0.02398 106 2PY 0.00005 -0.00903 -0.04218 -0.01543 0.06339 107 2PZ 0.00020 0.03734 -0.03844 0.00189 0.01775 108 3S -0.00342 0.03540 0.00630 0.03609 -0.17285 109 3PX -0.00100 -0.00440 0.02011 -0.00414 0.00433 110 3PY 0.00149 -0.00062 -0.01345 -0.00295 0.01176 111 3PZ -0.00221 -0.00426 0.02472 -0.00086 0.00955 112 4XX 0.00007 0.00588 -0.00841 -0.00168 0.00867 113 4YY 0.00007 -0.00163 0.00904 0.00136 -0.00548 114 4ZZ 0.00014 -0.00254 0.00011 -0.00074 0.00663 115 4XY -0.00004 0.00226 -0.00643 0.00005 -0.00092 116 4XZ -0.00008 0.01055 -0.01071 -0.00074 -0.00432 117 4YZ 0.00005 0.00043 -0.00275 -0.00100 0.00230 118 14 C 1S -0.00004 -0.05600 -0.04495 -0.02904 0.12020 119 2S -0.00045 0.10421 0.08939 0.05847 -0.24221 120 2PX 0.00007 0.06467 0.06678 -0.01701 -0.02407 121 2PY 0.00001 0.00933 -0.04187 0.01532 -0.06323 122 2PZ -0.00024 0.03707 0.03860 0.00185 0.01817 123 3S 0.00361 0.03550 -0.00630 0.03642 -0.17320 124 3PX 0.00106 -0.00430 -0.02011 -0.00414 0.00435 125 3PY 0.00156 0.00072 -0.01352 0.00294 -0.01171 126 3PZ 0.00241 -0.00411 -0.02467 -0.00080 0.00951 127 4XX -0.00009 0.00586 0.00843 -0.00168 0.00865 128 4YY -0.00010 -0.00160 -0.00905 0.00134 -0.00546 129 4ZZ -0.00017 -0.00254 -0.00009 -0.00074 0.00662 130 4XY -0.00005 -0.00218 -0.00638 -0.00003 0.00087 131 4XZ 0.00009 0.01050 0.01073 -0.00076 -0.00429 132 4YZ 0.00004 -0.00042 -0.00269 0.00099 -0.00222 133 15 H 1S -0.00011 0.01301 -0.01467 0.01661 -0.07042 134 2S -0.00089 -0.00308 0.00683 0.00393 -0.01292 135 16 H 1S 0.00013 0.01299 0.01471 0.01670 -0.07057 136 2S 0.00098 -0.00300 -0.00678 0.00394 -0.01299 137 17 H 1S 0.00001 0.00083 -0.00139 0.03878 0.00528 138 2S -0.00032 0.00019 0.00006 0.00573 -0.00192 139 18 H 1S -0.00001 0.00083 0.00140 0.03881 0.00501 140 2S 0.00039 0.00020 -0.00005 0.00575 -0.00198 141 19 C 1S 0.00000 -0.08330 -0.00019 0.01996 -0.11608 142 2S -0.00001 0.16051 0.00037 -0.04142 0.24261 143 2PX 0.00001 -0.06447 -0.00013 0.00224 0.01085 144 2PY 0.00001 -0.00002 -0.12769 0.00010 0.00001 145 2PZ -0.00001 -0.05670 0.00016 0.00693 -0.00015 146 3S 0.00009 0.02774 0.00013 -0.02370 0.17314 147 3PX -0.00012 0.00947 0.00002 -0.00164 0.01118 148 3PY -0.00002 0.00002 -0.00661 0.00001 0.00004 149 3PZ -0.00001 0.01183 0.00004 -0.00015 0.00800 150 4XX -0.00001 -0.00021 -0.00001 0.00131 -0.00545 151 4YY 0.00000 0.00734 0.00008 -0.00140 0.00330 152 4ZZ 0.00000 -0.00331 -0.00008 0.00068 -0.00408 153 4XY 0.00000 0.00000 0.01854 -0.00001 -0.00001 154 4XZ 0.00001 0.00945 -0.00003 -0.00037 -0.00327 155 4YZ 0.00001 -0.00004 0.01688 -0.00001 -0.00001 156 20 O 1S -0.00002 -0.13147 0.15201 0.00963 -0.01422 157 2S -0.00015 0.28447 -0.33369 -0.02232 0.03367 158 2PX -0.00003 -0.02470 0.03354 -0.02200 0.12985 159 2PY -0.00002 -0.08649 0.06008 0.00933 -0.03722 160 2PZ 0.00003 -0.00539 0.01082 -0.01156 0.09765 161 3S 0.00141 0.28884 -0.35697 -0.02362 0.03703 162 3PX -0.00049 -0.01005 0.02549 -0.01043 0.05890 163 3PY -0.00017 -0.05250 0.03567 0.00446 -0.01676 164 3PZ -0.00020 -0.00125 0.00933 -0.00524 0.04473 165 4XX 0.00004 -0.00061 -0.00125 0.00145 -0.00477 166 4YY -0.00006 0.00704 0.00065 -0.00131 0.00607 167 4ZZ -0.00006 -0.00557 0.00498 0.00020 -0.00035 168 4XY 0.00003 0.00051 -0.00213 0.00215 -0.01160 169 4XZ -0.00001 0.00686 -0.00730 0.00025 -0.00349 170 4YZ 0.00003 -0.00228 0.00060 0.00129 -0.00915 171 21 O 1S 0.00004 -0.13105 -0.15233 0.00974 -0.01420 172 2S 0.00024 0.28355 0.33436 -0.02254 0.03362 173 2PX 0.00002 -0.02454 -0.03347 -0.02210 0.12986 174 2PY -0.00001 0.08629 0.06031 -0.00945 0.03770 175 2PZ -0.00003 -0.00562 -0.01092 -0.01154 0.09741 176 3S -0.00186 0.28788 0.35775 -0.02399 0.03698 177 3PX 0.00057 -0.01000 -0.02554 -0.01041 0.05888 178 3PY -0.00031 0.05238 0.03579 -0.00452 0.01695 179 3PZ 0.00019 -0.00144 -0.00944 -0.00522 0.04462 180 4XX 0.00000 -0.00061 0.00125 0.00146 -0.00478 181 4YY 0.00009 0.00706 -0.00062 -0.00131 0.00613 182 4ZZ 0.00011 -0.00558 -0.00501 0.00023 -0.00042 183 4XY 0.00004 -0.00048 -0.00209 -0.00215 0.01159 184 4XZ 0.00001 0.00685 0.00733 0.00026 -0.00354 185 4YZ 0.00002 0.00222 0.00059 -0.00129 0.00912 186 22 H 1S 0.00001 0.02475 0.00006 -0.01122 0.07687 187 2S 0.00005 0.00159 0.00000 -0.00180 0.01594 188 23 H 1S -0.00003 0.02513 0.00005 -0.00886 0.07265 189 2S 0.00002 -0.00199 -0.00002 -0.00088 0.01440 16 17 18 19 20 O O O O O Eigenvalues -- -0.73681 -0.72765 -0.63931 -0.61134 -0.60245 1 1 C 1S 0.00681 0.12267 -0.00527 -0.01198 -0.02574 2 2S -0.01248 -0.23764 0.00990 0.02599 0.05278 3 2PX -0.05081 0.02587 0.01558 -0.02498 0.07908 4 2PY 0.01081 0.00237 -0.00121 -0.00391 -0.00084 5 2PZ -0.08961 -0.01700 -0.01159 0.02136 0.14460 6 3S -0.01581 -0.20878 0.01512 0.01711 0.05681 7 3PX -0.00773 0.00624 0.00130 -0.00813 0.02006 8 3PY 0.00921 0.00385 -0.00344 0.00316 -0.00086 9 3PZ -0.01477 0.00194 -0.00490 0.01303 0.03547 10 4XX 0.00517 0.00670 -0.00093 -0.00188 -0.00746 11 4YY -0.00075 0.00078 0.00032 0.00038 0.00114 12 4ZZ -0.00251 0.00102 -0.00035 0.00063 0.00294 13 4XY 0.00401 -0.00285 -0.00149 0.00052 -0.00260 14 4XZ 0.00312 -0.00584 -0.00128 0.00240 -0.00384 15 4YZ 0.00780 0.00180 0.00104 -0.00069 -0.00578 16 2 C 1S -0.11098 0.06994 0.01533 -0.01339 0.09725 17 2S 0.21353 -0.13642 -0.02969 0.02529 -0.19710 18 2PX -0.01195 -0.03061 0.02137 -0.00536 0.01672 19 2PY -0.03747 -0.06774 0.00764 0.01380 -0.09820 20 2PZ -0.01689 -0.03133 -0.00198 0.00940 0.02525 21 3S 0.18768 -0.10835 -0.03404 0.03538 -0.19313 22 3PX -0.00191 -0.00013 0.00836 0.00045 0.00856 23 3PY -0.00620 -0.01796 0.00036 0.00519 -0.04009 24 3PZ -0.00616 -0.00402 -0.00221 0.00187 0.01504 25 4XX -0.00255 -0.00275 0.00115 0.00012 -0.00230 26 4YY 0.00361 0.00787 -0.00071 -0.00152 0.01096 27 4ZZ -0.00280 -0.00328 0.00014 0.00077 -0.00227 28 4XY -0.00102 -0.00253 0.00020 -0.00053 0.00203 29 4XZ -0.00286 -0.00325 0.00047 0.00047 0.00408 30 4YZ -0.00120 -0.00243 0.00018 0.00063 0.00289 31 3 C 1S -0.11100 -0.06979 0.01553 0.01382 -0.09729 32 2S 0.21356 0.13613 -0.03006 -0.02614 0.19717 33 2PX -0.01208 0.03099 0.02146 0.00596 -0.01645 34 2PY 0.03737 -0.06762 -0.00735 0.01305 -0.09823 35 2PZ -0.01697 0.03146 -0.00211 -0.00891 -0.02503 36 3S 0.18773 0.10811 -0.03460 -0.03623 0.19322 37 3PX -0.00190 0.00021 0.00832 -0.00032 -0.00843 38 3PY 0.00617 -0.01797 -0.00028 0.00495 -0.04013 39 3PZ -0.00620 0.00410 -0.00230 -0.00171 -0.01493 40 4XX -0.00256 0.00278 0.00115 -0.00009 0.00226 41 4YY 0.00362 -0.00791 -0.00069 0.00150 -0.01093 42 4ZZ -0.00279 0.00329 0.00012 -0.00075 0.00227 43 4XY 0.00099 -0.00248 -0.00020 -0.00058 0.00209 44 4XZ -0.00286 0.00327 0.00047 -0.00041 -0.00410 45 4YZ 0.00117 -0.00238 -0.00017 0.00059 0.00291 46 4 C 1S 0.00671 -0.12271 -0.00503 0.01092 0.02577 47 2S -0.01229 0.23771 0.00939 -0.02389 -0.05284 48 2PX -0.05076 -0.02599 0.01587 0.02540 -0.07912 49 2PY -0.01115 0.00217 0.00137 -0.00476 -0.00138 50 2PZ -0.08947 0.01718 -0.01202 -0.02160 -0.14442 51 3S -0.01561 0.20898 0.01486 -0.01515 -0.05695 52 3PX -0.00772 -0.00627 0.00131 0.00827 -0.02010 53 3PY -0.00923 0.00376 0.00355 0.00282 -0.00102 54 3PZ -0.01474 -0.00193 -0.00506 -0.01322 -0.03548 55 4XX 0.00521 -0.00664 -0.00093 0.00183 0.00750 56 4YY -0.00080 -0.00080 0.00032 -0.00035 -0.00118 57 4ZZ -0.00251 -0.00102 -0.00035 -0.00071 -0.00295 58 4XY -0.00398 -0.00285 0.00151 0.00051 -0.00256 59 4XZ 0.00317 0.00580 -0.00132 -0.00243 0.00389 60 4YZ -0.00778 0.00182 -0.00107 -0.00071 -0.00575 61 5 C 1S 0.10630 -0.05996 0.01102 0.01531 0.08016 62 2S -0.20680 0.11964 -0.02129 -0.03052 -0.16387 63 2PX -0.01263 -0.00960 0.00441 0.00505 -0.01201 64 2PY -0.05760 -0.07420 -0.00775 0.01874 0.10585 65 2PZ 0.00034 -0.05411 -0.01022 0.00391 0.01800 66 3S -0.15227 0.06703 -0.02016 -0.02802 -0.12369 67 3PX -0.00573 0.00321 0.00212 -0.00049 -0.00960 68 3PY -0.00438 -0.02553 -0.00092 0.00070 0.04070 69 3PZ -0.00661 0.00775 -0.00179 -0.00205 -0.01640 70 4XX 0.01005 -0.00446 0.00108 0.00112 0.00557 71 4YY -0.00487 -0.00569 -0.00052 0.00136 0.00712 72 4ZZ 0.00302 0.00608 0.00100 -0.00060 -0.00404 73 4XY 0.00099 0.00038 0.00040 -0.00029 0.00217 74 4XZ -0.00218 0.00373 -0.00110 -0.00143 -0.00301 75 4YZ 0.00197 0.00482 0.00016 0.00009 0.00020 76 6 C 1S 0.10640 0.05984 0.01074 -0.01468 -0.08013 77 2S -0.20703 -0.11942 -0.02075 0.02927 0.16382 78 2PX -0.01284 0.01006 0.00432 -0.00533 0.01131 79 2PY 0.05741 -0.07424 0.00812 0.02005 0.10612 80 2PZ 0.00028 0.05418 -0.01035 -0.00489 -0.01813 81 3S -0.15229 -0.06685 -0.01959 0.02698 0.12366 82 3PX -0.00577 -0.00308 0.00212 0.00042 0.00934 83 3PY 0.00426 -0.02558 0.00098 0.00099 0.04082 84 3PZ -0.00671 -0.00771 -0.00185 0.00175 0.01633 85 4XX 0.01007 0.00444 0.00106 -0.00108 -0.00559 86 4YY -0.00487 0.00571 -0.00055 -0.00140 -0.00711 87 4ZZ 0.00303 -0.00607 0.00101 0.00067 0.00403 88 4XY -0.00091 0.00038 -0.00039 -0.00030 0.00218 89 4XZ -0.00218 -0.00376 -0.00108 0.00141 0.00302 90 4YZ -0.00196 0.00479 -0.00017 0.00004 0.00023 91 7 H 1S -0.00167 -0.07859 0.00431 0.00541 0.02155 92 2S -0.00296 -0.02006 0.00013 -0.00130 0.00845 93 8 H 1S 0.06799 -0.04611 -0.01790 0.01498 -0.09179 94 2S 0.01627 -0.00876 -0.00527 0.00579 -0.03461 95 9 H 1S 0.06798 0.04604 -0.01810 -0.01540 0.09183 96 2S 0.01628 0.00874 -0.00535 -0.00599 0.03462 97 10 H 1S -0.00161 0.07866 0.00409 -0.00418 -0.02158 98 2S -0.00293 0.02003 0.00002 0.00180 -0.00845 99 11 H 1S -0.05993 0.03621 -0.00921 -0.01401 -0.08218 100 2S -0.01139 0.00267 -0.00297 -0.00599 -0.02747 101 12 H 1S -0.06000 -0.03615 -0.00898 0.01346 0.08218 102 2S -0.01137 -0.00265 -0.00288 0.00577 0.02749 103 13 C 1S 0.00585 0.01602 -0.06839 0.09894 -0.00039 104 2S -0.01199 -0.03057 0.13886 -0.20468 -0.00062 105 2PX -0.00586 0.01444 -0.09634 -0.03685 0.00203 106 2PY 0.00370 -0.01813 -0.14751 -0.12694 0.00021 107 2PZ -0.00854 -0.00092 -0.07793 0.02945 0.01073 108 3S -0.00958 -0.03594 0.12697 -0.20108 0.01179 109 3PX -0.00322 0.00670 -0.02698 0.00322 0.00986 110 3PY 0.00027 0.00110 -0.03030 -0.02445 -0.00210 111 3PZ -0.00215 -0.00351 -0.02008 0.01680 0.00979 112 4XX 0.00113 0.00049 -0.01548 0.00199 -0.00027 113 4YY -0.00025 0.00168 0.00694 0.00959 -0.00001 114 4ZZ -0.00038 -0.00007 -0.00220 -0.00011 0.00055 115 4XY -0.00031 0.00113 -0.00837 -0.00562 0.00039 116 4XZ 0.00012 0.00070 -0.00571 -0.00677 -0.00027 117 4YZ 0.00006 0.00042 -0.00646 0.00490 0.00108 118 14 C 1S 0.00583 -0.01527 -0.06902 -0.09829 0.00040 119 2S -0.01194 0.02898 0.14014 0.20328 0.00061 120 2PX -0.00589 -0.01511 -0.09589 0.03743 -0.00189 121 2PY -0.00377 -0.01865 0.14639 -0.12819 0.00011 122 2PZ -0.00858 0.00123 -0.07876 -0.02809 -0.01105 123 3S -0.00958 0.03494 0.12837 0.20009 -0.01184 124 3PX -0.00325 -0.00677 -0.02699 -0.00303 -0.00985 125 3PY -0.00030 0.00092 0.03012 -0.02492 -0.00215 126 3PZ -0.00219 0.00362 -0.02023 -0.01643 -0.00991 127 4XX 0.00113 -0.00043 -0.01550 -0.00184 0.00029 128 4YY -0.00025 -0.00172 0.00692 -0.00963 0.00002 129 4ZZ -0.00038 0.00013 -0.00223 0.00013 -0.00057 130 4XY 0.00031 0.00116 0.00831 -0.00566 0.00039 131 4XZ 0.00012 -0.00079 -0.00572 0.00678 0.00028 132 4YZ -0.00006 0.00040 0.00640 0.00489 0.00108 133 15 H 1S 0.00084 -0.01684 0.05735 -0.11704 -0.00589 134 2S 0.00311 -0.00795 0.01898 -0.04787 -0.00498 135 16 H 1S 0.00088 0.01638 0.05805 0.11636 0.00600 136 2S 0.00312 0.00780 0.01927 0.04755 0.00505 137 17 H 1S 0.07101 -0.04561 -0.00636 0.00577 -0.09962 138 2S 0.01620 -0.01107 0.00120 -0.00196 -0.03786 139 18 H 1S 0.07103 0.04551 -0.00649 -0.00617 0.09967 140 2S 0.01620 0.01105 0.00116 0.00176 0.03789 141 19 C 1S -0.01126 -0.00052 -0.12259 0.00047 0.00004 142 2S 0.02362 0.00109 0.25932 -0.00101 -0.00009 143 2PX 0.00398 0.00012 0.07023 -0.00037 0.00002 144 2PY -0.00001 0.02161 0.00096 0.22303 -0.00855 145 2PZ -0.00278 0.00006 0.06218 -0.00071 -0.00012 146 3S 0.01833 0.00083 0.24346 -0.00099 -0.00009 147 3PX 0.00246 0.00006 0.02670 -0.00013 0.00002 148 3PY 0.00000 0.00288 0.00029 0.05763 -0.00249 149 3PZ 0.00027 0.00006 0.02660 -0.00022 -0.00004 150 4XX -0.00091 -0.00002 0.00157 -0.00001 -0.00001 151 4YY 0.00032 -0.00001 -0.01319 0.00001 0.00001 152 4ZZ -0.00035 -0.00001 0.00179 0.00004 0.00000 153 4XY 0.00000 -0.00161 -0.00007 -0.01377 0.00022 154 4XZ -0.00007 -0.00002 -0.00584 0.00005 0.00001 155 4YZ 0.00000 -0.00208 -0.00001 -0.01438 0.00088 156 20 O 1S -0.00146 -0.00816 0.06916 -0.02775 0.00202 157 2S 0.00316 0.01834 -0.16165 0.06443 -0.00311 158 2PX 0.01493 0.01867 0.08201 0.20319 -0.01096 159 2PY -0.00409 -0.00770 -0.08634 -0.05892 0.00274 160 2PZ 0.00578 0.00841 0.06370 0.15622 -0.00001 161 3S 0.00554 0.02442 -0.21246 0.08612 -0.01422 162 3PX 0.00646 0.00763 0.03141 0.09423 -0.00269 163 3PY -0.00241 -0.00433 -0.04683 -0.02504 0.00292 164 3PZ 0.00142 0.00413 0.02605 0.07295 0.00286 165 4XX -0.00066 -0.00142 -0.00025 -0.00690 0.00079 166 4YY 0.00057 0.00024 0.00961 0.00359 0.00039 167 4ZZ -0.00013 -0.00059 0.00079 -0.00198 0.00046 168 4XY -0.00123 -0.00066 -0.00198 -0.00775 0.00023 169 4XZ 0.00019 -0.00020 0.00107 -0.00466 -0.00056 170 4YZ -0.00052 -0.00050 -0.00293 -0.00646 -0.00002 171 21 O 1S -0.00147 0.00819 0.06941 0.02713 -0.00210 172 2S 0.00317 -0.01838 -0.16220 -0.06298 0.00327 173 2PX 0.01494 -0.01758 0.08071 -0.20362 0.01109 174 2PY 0.00412 -0.00749 0.08617 -0.06039 0.00273 175 2PZ 0.00573 -0.00741 0.06223 -0.15599 -0.00023 176 3S 0.00560 -0.02460 -0.21332 -0.08413 0.01450 177 3PX 0.00645 -0.00709 0.03090 -0.09435 0.00275 178 3PY 0.00243 -0.00422 0.04673 -0.02575 0.00292 179 3PZ 0.00140 -0.00365 0.02537 -0.07279 -0.00300 180 4XX -0.00067 0.00141 -0.00021 0.00691 -0.00080 181 4YY 0.00057 -0.00018 0.00961 -0.00371 -0.00039 182 4ZZ -0.00014 0.00061 0.00080 0.00200 -0.00046 183 4XY 0.00123 -0.00056 0.00193 -0.00774 0.00024 184 4XZ 0.00019 0.00017 0.00109 0.00467 0.00056 185 4YZ 0.00051 -0.00041 0.00285 -0.00643 -0.00003 186 22 H 1S 0.00874 0.00038 0.11661 -0.00050 -0.00002 187 2S 0.00180 0.00010 0.03751 -0.00018 -0.00001 188 23 H 1S 0.00517 0.00038 0.11494 -0.00044 -0.00010 189 2S -0.00067 0.00009 0.03334 -0.00014 -0.00005 21 22 23 24 25 O O O O O Eigenvalues -- -0.58817 -0.52835 -0.50111 -0.49399 -0.47438 1 1 C 1S -0.10281 0.00692 0.00700 -0.01204 -0.06119 2 2S 0.20797 -0.01444 -0.01236 0.02716 0.12729 3 2PX 0.00342 0.00848 0.04324 0.00696 0.02022 4 2PY 0.07167 0.03593 0.07783 0.18447 0.11033 5 2PZ 0.00058 -0.01472 -0.02556 0.00114 -0.07571 6 3S 0.19848 -0.01551 -0.02377 0.02822 0.14116 7 3PX 0.00411 0.00950 0.01725 -0.00329 0.00788 8 3PY 0.02672 0.01648 0.03710 0.07690 0.04539 9 3PZ -0.00684 -0.00402 -0.00570 0.00343 -0.03862 10 4XX -0.00824 -0.00009 0.00267 -0.00134 -0.00621 11 4YY 0.00405 -0.00023 0.00092 0.00248 0.01045 12 4ZZ -0.00828 0.00204 0.00161 0.00110 -0.01154 13 4XY 0.00109 0.00024 -0.00193 -0.00096 0.00122 14 4XZ -0.00022 -0.00098 0.00014 0.00171 -0.00321 15 4YZ 0.00085 0.00012 0.00202 0.00228 0.00173 16 2 C 1S 0.04203 0.00030 -0.00365 -0.00151 0.04595 17 2S -0.08469 -0.00174 0.00723 0.00272 -0.09291 18 2PX 0.08230 0.00045 -0.01598 -0.06480 0.09647 19 2PY 0.07563 0.01461 0.02623 0.08847 -0.03532 20 2PZ 0.06951 -0.03657 -0.07676 -0.06681 0.04967 21 3S -0.08463 0.00312 0.01551 0.00633 -0.12492 22 3PX 0.02677 0.00439 -0.00388 -0.02392 0.04029 23 3PY 0.02363 0.00528 0.01202 0.03568 -0.01453 24 3PZ 0.02201 -0.01043 -0.02947 -0.02869 0.02128 25 4XX 0.00307 -0.00037 0.00011 0.00122 -0.00084 26 4YY -0.00229 -0.00018 0.00054 0.00041 0.00743 27 4ZZ 0.00190 0.00083 0.00130 0.00218 -0.00286 28 4XY 0.00360 0.00077 0.00105 0.00266 0.00851 29 4XZ 0.00691 -0.00153 -0.00284 -0.00443 0.00580 30 4YZ 0.00346 0.00014 0.00015 0.00219 0.00496 31 3 C 1S 0.04198 0.00054 -0.00350 -0.00162 -0.04595 32 2S -0.08458 -0.00222 0.00694 0.00296 0.09289 33 2PX 0.08265 0.00074 -0.01559 -0.06463 -0.09758 34 2PY -0.07518 -0.01450 -0.02637 -0.08898 -0.03608 35 2PZ 0.06962 -0.03650 -0.07666 -0.06662 -0.04825 36 3S -0.08456 0.00267 0.01526 0.00656 0.12504 37 3PX 0.02682 0.00456 -0.00365 -0.02386 -0.04070 38 3PY -0.02353 -0.00525 -0.01203 -0.03584 -0.01486 39 3PZ 0.02204 -0.01035 -0.02946 -0.02867 -0.02064 40 4XX 0.00312 -0.00037 0.00011 0.00122 0.00079 41 4YY -0.00233 -0.00015 0.00055 0.00036 -0.00735 42 4ZZ 0.00188 0.00082 0.00130 0.00222 0.00284 43 4XY -0.00357 -0.00080 -0.00108 -0.00266 0.00855 44 4XZ 0.00693 -0.00151 -0.00281 -0.00442 -0.00586 45 4YZ -0.00341 -0.00015 -0.00017 -0.00219 0.00493 46 4 C 1S -0.10286 0.00680 0.00682 -0.01190 0.06117 47 2S 0.20809 -0.01420 -0.01189 0.02688 -0.12720 48 2PX 0.00346 0.00886 0.04395 0.00749 -0.02106 49 2PY -0.07171 -0.03642 -0.07801 -0.18403 0.11000 50 2PZ 0.00081 -0.01503 -0.02612 0.00183 0.07610 51 3S 0.19871 -0.01537 -0.02380 0.02792 -0.14135 52 3PX 0.00417 0.00978 0.01747 -0.00309 -0.00820 53 3PY -0.02670 -0.01669 -0.03740 -0.07693 0.04521 54 3PZ -0.00675 -0.00413 -0.00589 0.00364 0.03892 55 4XX -0.00822 -0.00011 0.00267 -0.00136 0.00622 56 4YY 0.00405 -0.00020 0.00098 0.00246 -0.01043 57 4ZZ -0.00828 0.00203 0.00156 0.00114 0.01150 58 4XY -0.00114 -0.00026 0.00195 0.00098 0.00126 59 4XZ -0.00022 -0.00101 0.00014 0.00174 0.00321 60 4YZ -0.00089 -0.00012 -0.00204 -0.00228 0.00181 61 5 C 1S 0.05678 -0.01054 0.00008 -0.00647 -0.06766 62 2S -0.11423 0.02251 -0.00446 0.01402 0.13935 63 2PX -0.02792 0.01208 0.05789 0.04692 0.02506 64 2PY -0.13137 0.00190 -0.03996 -0.11874 -0.08390 65 2PZ -0.12020 0.05588 0.08416 0.15177 0.08487 66 3S -0.10220 0.02191 0.01496 0.02493 0.14629 67 3PX -0.00907 0.00138 0.02599 0.01287 0.01145 68 3PY -0.02869 -0.00127 -0.01076 -0.03628 -0.02724 69 3PZ -0.03632 0.01801 0.01941 0.04994 0.04140 70 4XX 0.00385 -0.00100 0.00107 0.00050 -0.00320 71 4YY -0.00374 0.00152 0.00020 0.00235 -0.00839 72 4ZZ 0.00681 -0.00057 0.00030 0.00185 0.00212 73 4XY 0.00159 -0.00059 0.00022 -0.00041 -0.00351 74 4XZ -0.00133 0.00118 -0.00092 0.00248 0.00494 75 4YZ 0.00624 -0.00011 0.00023 0.00215 -0.01135 76 6 C 1S 0.05681 -0.01070 -0.00035 -0.00616 0.06768 77 2S -0.11430 0.02288 -0.00356 0.01339 -0.13947 78 2PX -0.02857 0.01213 0.05776 0.04644 -0.02490 79 2PY 0.13107 -0.00158 0.04092 0.11882 -0.08364 80 2PZ -0.12042 0.05592 0.08443 0.15151 -0.08495 81 3S -0.10214 0.02209 0.01558 0.02416 -0.14628 82 3PX -0.00922 0.00142 0.02598 0.01272 -0.01142 83 3PY 0.02856 0.00142 0.01117 0.03634 -0.02723 84 3PZ -0.03644 0.01817 0.01977 0.04984 -0.04148 85 4XX 0.00386 -0.00101 0.00103 0.00051 0.00325 86 4YY -0.00376 0.00150 0.00015 0.00239 0.00832 87 4ZZ 0.00681 -0.00056 0.00031 0.00184 -0.00210 88 4XY -0.00156 0.00059 -0.00021 0.00040 -0.00354 89 4XZ -0.00130 0.00119 -0.00088 0.00245 -0.00487 90 4YZ -0.00623 0.00013 -0.00019 -0.00215 -0.01141 91 7 H 1S 0.11482 0.01323 0.03703 0.10684 0.12441 92 2S 0.05066 0.01039 0.02450 0.06265 0.07657 93 8 H 1S -0.04660 -0.00335 0.00442 0.03868 -0.08859 94 2S -0.02134 -0.00039 0.00326 0.02819 -0.05283 95 9 H 1S -0.04647 -0.00373 0.00403 0.03877 0.08936 96 2S -0.02131 -0.00058 0.00305 0.02827 0.05338 97 10 H 1S 0.11486 0.01363 0.03741 0.10648 -0.12416 98 2S 0.05066 0.01065 0.02469 0.06234 -0.07634 99 11 H 1S -0.06243 0.03288 0.05397 0.10836 0.13296 100 2S -0.02589 0.01942 0.04167 0.07254 0.08165 101 12 H 1S -0.06248 0.03310 0.05467 0.10795 -0.13299 102 2S -0.02590 0.01948 0.04197 0.07234 -0.08161 103 13 C 1S 0.01309 -0.00608 -0.00625 0.00201 -0.00710 104 2S -0.02909 0.01079 0.01335 -0.00447 0.01221 105 2PX -0.02284 -0.04564 -0.03151 0.04166 -0.06821 106 2PY 0.05356 0.18811 0.05609 -0.06577 0.01227 107 2PZ 0.02027 -0.15825 0.07257 -0.01652 -0.04065 108 3S -0.01616 0.03073 0.01784 -0.01095 0.02580 109 3PX -0.00699 -0.00864 -0.02430 0.01721 -0.02395 110 3PY 0.01632 0.05935 0.02030 -0.02039 0.00752 111 3PZ 0.01004 -0.05485 0.03417 -0.01012 -0.00460 112 4XX 0.00244 -0.00164 -0.00578 0.00240 -0.00355 113 4YY -0.00154 -0.00040 -0.00005 0.00049 0.00094 114 4ZZ 0.00144 0.00495 0.00556 -0.00369 0.00225 115 4XY 0.00138 0.00719 0.00390 -0.00679 -0.00673 116 4XZ -0.00120 -0.00344 0.00427 0.00005 -0.00347 117 4YZ 0.00116 0.00120 0.00105 -0.00047 -0.00413 118 14 C 1S 0.01405 -0.00615 -0.00625 0.00210 0.00688 119 2S -0.03114 0.01098 0.01326 -0.00467 -0.01171 120 2PX -0.02379 -0.04553 -0.03172 0.04139 0.06881 121 2PY -0.05219 -0.18876 -0.05565 0.06556 0.01202 122 2PZ 0.02097 -0.15728 0.07287 -0.01714 0.03988 123 3S -0.01810 0.03056 0.01824 -0.01116 -0.02530 124 3PX -0.00711 -0.00879 -0.02446 0.01714 0.02422 125 3PY -0.01605 -0.05974 -0.02010 0.02028 0.00741 126 3PZ 0.01038 -0.05480 0.03449 -0.01030 0.00432 127 4XX 0.00246 -0.00165 -0.00576 0.00236 0.00346 128 4YY -0.00144 -0.00046 -0.00005 0.00054 -0.00094 129 4ZZ 0.00145 0.00502 0.00555 -0.00368 -0.00220 130 4XY -0.00128 -0.00723 -0.00384 0.00683 -0.00679 131 4XZ -0.00130 -0.00342 0.00427 0.00001 0.00355 132 4YZ -0.00120 -0.00117 -0.00102 0.00046 -0.00414 133 15 H 1S -0.00285 0.12371 -0.00134 -0.01622 0.04105 134 2S -0.00026 0.07891 0.00450 -0.01075 0.03082 135 16 H 1S -0.00410 0.12366 -0.00151 -0.01597 -0.04042 136 2S -0.00082 0.07881 0.00443 -0.01057 -0.03040 137 17 H 1S -0.04478 0.02257 0.04500 0.04618 -0.06609 138 2S -0.02215 0.01962 0.02932 0.03038 -0.03581 139 18 H 1S -0.04482 0.02235 0.04488 0.04640 0.06550 140 2S -0.02220 0.01952 0.02924 0.03051 0.03541 141 19 C 1S 0.00373 -0.00807 -0.01022 0.00127 -0.00004 142 2S -0.00743 0.01721 0.01967 -0.00110 0.00007 143 2PX 0.00611 0.22338 -0.12316 -0.01037 0.00017 144 2PY -0.00133 0.00016 0.00048 -0.00054 0.08409 145 2PZ 0.00948 0.04077 0.30920 -0.16597 0.00139 146 3S -0.00529 0.03365 0.03298 -0.01542 0.00017 147 3PX 0.00229 0.08197 -0.05875 0.00063 0.00005 148 3PY -0.00037 0.00004 0.00020 -0.00025 0.03342 149 3PZ 0.00399 0.00287 0.12267 -0.06800 0.00053 150 4XX -0.00088 -0.00198 -0.00237 0.00166 0.00000 151 4YY 0.00180 -0.00142 -0.00577 0.00176 -0.00007 152 4ZZ -0.00092 0.00090 0.00720 -0.00306 0.00008 153 4XY 0.00008 -0.00002 0.00000 0.00002 -0.00292 154 4XZ -0.00140 -0.01343 -0.00545 0.00697 -0.00004 155 4YZ 0.00007 0.00000 0.00005 -0.00002 -0.00334 156 20 O 1S -0.01004 -0.03057 -0.00039 0.01502 0.00458 157 2S 0.02444 0.06954 0.00039 -0.03428 -0.00976 158 2PX -0.00276 0.06361 -0.15309 0.05540 0.07958 159 2PY 0.03073 0.18912 0.07326 -0.10929 -0.01293 160 2PZ 0.01169 -0.06933 0.12890 -0.04972 0.06478 161 3S 0.02920 0.10362 0.00184 -0.05385 -0.02377 162 3PX 0.00158 0.04091 -0.08501 0.02784 0.04163 163 3PY 0.01817 0.11117 0.04203 -0.06477 -0.00426 164 3PZ 0.00715 -0.03474 0.07797 -0.03084 0.03231 165 4XX 0.00160 0.00600 0.00390 -0.00425 0.00014 166 4YY -0.00225 -0.01593 -0.00663 0.00920 0.00119 167 4ZZ 0.00066 0.00734 0.00302 -0.00328 0.00103 168 4XY -0.00178 -0.01258 0.00741 -0.00022 -0.00341 169 4XZ -0.00037 0.00529 -0.00052 -0.00105 0.00002 170 4YZ -0.00157 0.00044 -0.01113 0.00582 -0.00258 171 21 O 1S -0.01026 -0.03054 -0.00037 0.01502 -0.00466 172 2S 0.02497 0.06945 0.00037 -0.03429 0.00990 173 2PX -0.00034 0.06326 -0.15261 0.05577 -0.08077 174 2PY -0.02998 -0.18915 -0.07257 0.10888 -0.01464 175 2PZ 0.01387 -0.06854 0.12953 -0.04980 -0.06464 176 3S 0.02984 0.10372 0.00171 -0.05389 0.02409 177 3PX 0.00274 0.04066 -0.08470 0.02801 -0.04229 178 3PY -0.01785 -0.11113 -0.04164 0.06450 -0.00523 179 3PZ 0.00820 -0.03427 0.07828 -0.03091 -0.03217 180 4XX 0.00153 0.00600 0.00389 -0.00425 -0.00010 181 4YY -0.00219 -0.01592 -0.00653 0.00914 -0.00133 182 4ZZ 0.00063 0.00732 0.00296 -0.00323 -0.00094 183 4XY 0.00187 0.01258 -0.00739 0.00024 -0.00344 184 4XZ -0.00043 0.00523 -0.00051 -0.00106 0.00003 185 4YZ 0.00167 -0.00033 0.01118 -0.00586 -0.00254 186 22 H 1S -0.00161 0.10768 -0.08441 0.01199 -0.00004 187 2S -0.00009 0.06597 -0.05058 0.00399 -0.00002 188 23 H 1S -0.00082 0.01448 0.17343 -0.08342 0.00089 189 2S -0.00215 0.01954 0.10908 -0.04868 0.00062 26 27 28 29 30 O O O O O Eigenvalues -- -0.45734 -0.44624 -0.42971 -0.40607 -0.39299 1 1 C 1S -0.00166 0.02553 -0.00288 0.00354 0.02558 2 2S 0.00177 -0.05101 0.00443 -0.00690 -0.06108 3 2PX 0.04149 0.02927 0.04466 0.15591 0.07069 4 2PY -0.02200 -0.03488 -0.00549 -0.02335 0.25590 5 2PZ -0.08675 -0.00142 -0.00690 0.21365 -0.07589 6 3S 0.00969 -0.08166 0.01608 -0.01491 -0.08180 7 3PX 0.02081 0.00981 0.01698 0.05969 0.03169 8 3PY -0.01538 -0.00376 -0.01257 -0.00641 0.06980 9 3PZ -0.03415 -0.01522 -0.00615 0.07219 -0.02905 10 4XX -0.00442 0.00124 -0.00201 -0.00340 -0.00247 11 4YY 0.00116 -0.00369 0.00074 -0.00174 0.01205 12 4ZZ 0.00337 0.00637 0.00107 0.00521 -0.00264 13 4XY -0.00204 -0.00103 -0.00160 -0.00461 -0.00085 14 4XZ 0.00127 -0.00117 0.00169 -0.00254 -0.00030 15 4YZ 0.00259 0.00040 0.00034 -0.00362 0.00553 16 2 C 1S 0.00113 -0.00523 -0.00363 0.00498 0.00519 17 2S -0.00215 0.00885 0.00866 -0.01162 -0.00723 18 2PX 0.19965 -0.00042 0.07252 -0.14261 -0.01668 19 2PY -0.00493 0.00049 -0.01732 -0.11554 -0.02062 20 2PZ -0.15976 -0.05368 -0.10883 -0.14525 -0.11623 21 3S -0.00378 0.02172 0.00652 -0.02246 -0.04839 22 3PX 0.08770 0.00943 0.02590 -0.06123 -0.00176 23 3PY -0.00214 -0.01054 -0.00527 -0.05777 0.02565 24 3PZ -0.07045 -0.01837 -0.05307 -0.06605 -0.05682 25 4XX -0.00787 -0.00060 -0.00519 -0.00099 -0.00351 26 4YY 0.00005 -0.00163 0.00101 0.00128 0.00625 27 4ZZ 0.00654 0.00110 0.00429 0.00243 -0.00155 28 4XY 0.00139 -0.00058 0.00042 -0.00206 0.00110 29 4XZ 0.00284 -0.00210 0.00097 -0.00461 -0.00519 30 4YZ -0.00217 -0.00431 -0.00143 -0.00141 -0.00685 31 3 C 1S 0.00078 0.00524 -0.00374 0.00497 -0.01222 32 2S -0.00146 -0.00889 0.00890 -0.01157 0.02240 33 2PX 0.19891 -0.00011 0.07200 -0.14270 0.04749 34 2PY 0.00513 0.00069 0.01727 0.11458 0.05192 35 2PZ -0.16042 0.05349 -0.10853 -0.14601 0.17438 36 3S -0.00260 -0.02166 0.00679 -0.02240 0.07882 37 3PX 0.08748 -0.00951 0.02557 -0.06127 0.02108 38 3PY 0.00229 -0.01049 0.00515 0.05731 0.05420 39 3PZ -0.07070 0.01835 -0.05292 -0.06638 0.08122 40 4XX -0.00783 0.00061 -0.00517 -0.00107 0.00339 41 4YY -0.00002 0.00161 0.00099 0.00129 -0.00400 42 4ZZ 0.00654 -0.00109 0.00428 0.00248 -0.00267 43 4XY -0.00135 -0.00058 -0.00041 0.00201 0.00131 44 4XZ 0.00285 0.00209 0.00101 -0.00461 0.00663 45 4YZ 0.00226 -0.00431 0.00142 0.00143 -0.00720 46 4 C 1S -0.00122 -0.02556 -0.00301 0.00366 -0.02497 47 2S 0.00085 0.05109 0.00464 -0.00714 0.05975 48 2PX 0.04108 -0.02897 0.04435 0.15632 -0.07913 49 2PY 0.02361 -0.03527 0.00619 0.02460 0.27107 50 2PZ -0.08652 0.00249 -0.00666 0.21299 0.05265 51 3S 0.00854 0.08170 0.01667 -0.01543 0.08291 52 3PX 0.02070 -0.00971 0.01688 0.06001 -0.02730 53 3PY 0.01590 -0.00392 0.01295 0.00684 0.07731 54 3PZ -0.03398 0.01573 -0.00590 0.07197 0.03327 55 4XX -0.00438 -0.00122 -0.00198 -0.00346 0.00358 56 4YY 0.00104 0.00369 0.00073 -0.00172 -0.01344 57 4ZZ 0.00349 -0.00638 0.00102 0.00528 0.00258 58 4XY 0.00202 -0.00103 0.00158 0.00461 -0.00229 59 4XZ 0.00131 0.00119 0.00172 -0.00257 0.00053 60 4YZ -0.00258 0.00039 -0.00032 0.00359 0.00111 61 5 C 1S -0.00263 0.02420 0.00031 -0.00362 -0.00479 62 2S 0.00687 -0.05043 0.00116 0.00787 0.01368 63 2PX 0.03914 -0.02395 0.02804 0.02787 -0.05656 64 2PY 0.05930 0.02987 0.00443 -0.17468 -0.02646 65 2PZ 0.02113 -0.05229 -0.02214 -0.16804 -0.14513 66 3S 0.00256 -0.06931 -0.00522 0.01600 0.02530 67 3PX 0.01925 -0.00303 0.01470 0.01853 -0.01994 68 3PY 0.01710 0.01788 -0.00004 -0.06458 0.02523 69 3PZ 0.00735 -0.00665 -0.00569 -0.06522 -0.02393 70 4XX -0.00158 0.00135 -0.00060 -0.00169 0.00075 71 4YY 0.00076 0.00253 0.00016 -0.00279 -0.00919 72 4ZZ 0.00026 -0.00183 0.00058 0.00346 0.00525 73 4XY 0.00052 0.00262 0.00069 0.00073 0.00498 74 4XZ -0.00205 -0.00147 -0.00214 -0.00372 0.00201 75 4YZ -0.00152 0.00575 -0.00030 0.00068 0.00999 76 6 C 1S -0.00208 -0.02416 0.00021 -0.00348 0.01311 77 2S 0.00574 0.05033 0.00137 0.00760 -0.03282 78 2PX 0.03926 0.02384 0.02826 0.02645 0.08249 79 2PY -0.05974 0.03118 -0.00415 0.17447 0.05058 80 2PZ 0.02045 0.05190 -0.02158 -0.16907 0.20621 81 3S 0.00113 0.06918 -0.00488 0.01535 -0.05355 82 3PX 0.01928 0.00296 0.01470 0.01806 0.02970 83 3PY -0.01709 0.01825 0.00030 0.06461 0.04531 84 3PZ 0.00707 0.00654 -0.00571 -0.06537 0.04708 85 4XX -0.00155 -0.00137 -0.00060 -0.00167 0.00043 86 4YY 0.00084 -0.00251 0.00016 -0.00276 0.00698 87 4ZZ 0.00023 0.00184 0.00059 0.00343 -0.00139 88 4XY -0.00055 0.00263 -0.00067 -0.00079 0.00542 89 4XZ -0.00210 0.00144 -0.00213 -0.00370 -0.00019 90 4YZ 0.00140 0.00576 0.00033 -0.00076 0.01117 91 7 H 1S -0.00616 -0.04337 0.00226 -0.01391 0.14178 92 2S -0.00272 -0.02968 0.00475 -0.01082 0.14642 93 8 H 1S -0.13171 -0.00348 -0.05845 0.02691 -0.02009 94 2S -0.09650 0.00045 -0.04973 0.02735 -0.01372 95 9 H 1S -0.13121 0.00379 -0.05816 0.02631 0.00548 96 2S -0.09617 -0.00017 -0.04956 0.02687 0.00169 97 10 H 1S -0.00761 0.04355 0.00200 -0.01420 -0.15333 98 2S -0.00377 0.02980 0.00453 -0.01100 -0.15580 99 11 H 1S 0.00223 -0.06404 -0.00672 -0.01829 -0.07373 100 2S -0.00075 -0.04771 -0.00795 -0.01803 -0.07209 101 12 H 1S 0.00110 0.06417 -0.00624 -0.01903 0.12661 102 2S -0.00150 0.04782 -0.00752 -0.01873 0.12345 103 13 C 1S 0.01540 -0.04037 -0.00286 -0.00423 0.00852 104 2S -0.03585 0.08052 0.01017 0.00569 -0.01129 105 2PX -0.09917 -0.13734 0.11385 -0.07070 -0.01037 106 2PY -0.01150 0.06031 -0.00737 -0.04238 -0.03379 107 2PZ -0.01307 -0.19521 0.17688 -0.00037 0.04411 108 3S -0.03825 0.12891 0.00711 0.02112 -0.06941 109 3PX -0.04560 -0.04510 0.03651 -0.02579 -0.01278 110 3PY -0.00822 0.00396 -0.00069 -0.01296 0.02075 111 3PZ -0.00166 -0.05806 0.06781 0.00819 0.00797 112 4XX 0.00138 -0.01247 0.00872 -0.00598 -0.00088 113 4YY -0.00038 -0.00024 -0.00161 0.00226 0.00334 114 4ZZ 0.00238 0.00779 -0.00930 0.00185 -0.00119 115 4XY -0.00169 -0.01277 0.00443 0.00151 0.00101 116 4XZ -0.00225 -0.00561 0.00172 -0.00350 -0.00012 117 4YZ -0.00184 -0.01940 0.00337 0.00022 0.00429 118 14 C 1S 0.01535 0.04040 -0.00259 -0.00447 -0.01315 119 2S -0.03569 -0.08063 0.00962 0.00618 0.02167 120 2PX -0.09930 0.13573 0.11447 -0.07131 -0.02403 121 2PY 0.01152 0.06133 0.00848 0.04220 0.01986 122 2PZ -0.01303 0.19394 0.17859 -0.00086 -0.01557 123 3S -0.03828 -0.12903 0.00626 0.02200 0.08825 124 3PX -0.04579 0.04461 0.03685 -0.02611 -0.00597 125 3PY 0.00828 0.00434 0.00094 0.01324 0.03350 126 3PZ -0.00191 0.05778 0.06840 0.00812 0.00170 127 4XX 0.00138 0.01242 0.00883 -0.00606 -0.00122 128 4YY -0.00037 0.00014 -0.00161 0.00225 -0.00080 129 4ZZ 0.00236 -0.00764 -0.00936 0.00193 -0.00080 130 4XY 0.00168 -0.01266 -0.00450 -0.00145 -0.00093 131 4XZ -0.00225 0.00567 0.00179 -0.00352 -0.00167 132 4YZ 0.00185 -0.01936 -0.00356 -0.00018 0.00348 133 15 H 1S 0.00544 0.18219 -0.10018 -0.00123 -0.03930 134 2S 0.01713 0.14156 -0.07856 -0.00145 -0.03271 135 16 H 1S 0.00533 -0.18145 -0.10164 -0.00065 0.01327 136 2S 0.01695 -0.14091 -0.07978 -0.00089 0.00390 137 17 H 1S 0.10103 0.03981 0.06367 0.04265 0.05733 138 2S 0.07784 0.03888 0.04238 0.04059 0.04473 139 18 H 1S 0.10147 -0.03977 0.06345 0.04325 -0.10017 140 2S 0.07809 -0.03880 0.04212 0.04113 -0.08856 141 19 C 1S 0.01973 0.00014 -0.01721 0.01145 0.00442 142 2S -0.04188 -0.00029 0.03331 -0.02613 -0.01087 143 2PX -0.11101 -0.00132 0.29506 0.01354 0.02146 144 2PY -0.00043 0.18379 0.00094 -0.00070 -0.02260 145 2PZ -0.13253 -0.00119 0.02234 -0.05289 -0.00465 146 3S -0.05097 -0.00036 0.04583 -0.02566 -0.01202 147 3PX -0.04405 -0.00049 0.11108 0.00301 0.00726 148 3PY -0.00016 0.08449 0.00038 -0.00029 -0.00489 149 3PZ -0.05148 -0.00047 0.00648 -0.01840 -0.00153 150 4XX -0.00785 -0.00008 0.02284 -0.00186 0.00042 151 4YY 0.01804 0.00012 -0.02737 0.00970 0.00163 152 4ZZ -0.00966 -0.00003 0.00528 -0.00696 -0.00177 153 4XY 0.00001 -0.00368 -0.00002 0.00003 0.00001 154 4XZ 0.00431 0.00005 -0.00521 -0.00208 -0.00112 155 4YZ -0.00006 -0.00900 0.00002 -0.00003 0.00273 156 20 O 1S -0.01636 0.01466 0.02014 -0.01198 -0.00794 157 2S 0.03580 -0.03316 -0.04528 0.02553 0.01319 158 2PX 0.10580 0.20987 -0.15830 0.06185 -0.02139 159 2PY -0.02491 -0.03169 0.01837 0.05060 0.04948 160 2PZ 0.07931 0.09435 -0.15602 0.05898 0.03059 161 3S 0.07364 -0.07109 -0.08726 0.05004 0.04817 162 3PX 0.05365 0.11070 -0.08408 0.03589 -0.01839 163 3PY -0.01109 -0.01037 0.00397 0.03754 0.02811 164 3PZ 0.04051 0.04194 -0.08991 0.03758 0.02144 165 4XX -0.00402 -0.00087 0.00881 0.00083 0.00033 166 4YY 0.00158 0.00191 -0.00179 -0.00392 -0.00419 167 4ZZ -0.00325 0.00469 -0.00192 -0.00102 -0.00254 168 4XY -0.00389 -0.00855 0.00521 -0.00296 0.00076 169 4XZ -0.00322 0.00255 0.00221 -0.00172 -0.00133 170 4YZ -0.00284 -0.00373 0.00817 -0.00187 -0.00071 171 21 O 1S -0.01633 -0.01485 0.01996 -0.01180 -0.00165 172 2S 0.03571 0.03356 -0.04489 0.02512 0.00577 173 2PX 0.10587 -0.20810 -0.16007 0.06235 0.03951 174 2PY 0.02556 -0.03155 -0.01988 -0.04964 -0.00208 175 2PZ 0.07909 -0.09262 -0.15615 0.06006 -0.00588 176 3S 0.07357 0.07201 -0.08637 0.04926 -0.00232 177 3PX 0.05363 -0.10981 -0.08507 0.03609 0.02947 178 3PY 0.01144 -0.01027 -0.00476 -0.03701 -0.00421 179 3PZ 0.04037 -0.04104 -0.08990 0.03822 -0.00545 180 4XX -0.00403 0.00079 0.00884 0.00084 0.00070 181 4YY 0.00161 -0.00190 -0.00189 -0.00388 0.00013 182 4ZZ -0.00327 -0.00470 -0.00192 -0.00103 0.00108 183 4XY 0.00386 -0.00851 -0.00526 0.00297 0.00125 184 4XZ -0.00323 -0.00255 0.00220 -0.00173 0.00082 185 4YZ 0.00281 -0.00368 -0.00817 0.00191 -0.00037 186 22 H 1S -0.06885 -0.00080 0.19474 0.00057 0.00861 187 2S -0.04565 -0.00058 0.15038 0.00696 0.01023 188 23 H 1S -0.08857 -0.00050 0.01591 -0.04887 -0.01025 189 2S -0.05803 -0.00036 0.00829 -0.03718 -0.00552 31 32 33 34 35 O O O O O Eigenvalues -- -0.39285 -0.38478 -0.36601 -0.34999 -0.34368 1 1 C 1S 0.00460 0.00526 -0.00312 -0.00963 -0.00428 2 2S -0.01124 -0.01327 0.00985 0.02510 0.01311 3 2PX 0.03397 0.01207 0.06630 0.00891 -0.11096 4 2PY 0.09533 0.04598 -0.10454 -0.08645 -0.03724 5 2PZ 0.03479 -0.07464 -0.04513 -0.03896 0.07702 6 3S -0.02142 -0.01060 -0.01707 0.00075 0.00042 7 3PX -0.00385 0.00434 0.05102 0.02094 -0.05999 8 3PY 0.03309 0.00164 -0.01142 -0.02016 -0.01145 9 3PZ -0.01722 -0.03133 -0.03595 -0.02755 0.05371 10 4XX -0.00289 0.00529 0.00050 -0.00349 -0.00503 11 4YY 0.00604 0.00335 -0.00541 -0.00400 -0.00628 12 4ZZ -0.00061 -0.00481 0.00524 0.00545 0.00653 13 4XY -0.00390 -0.00510 -0.00171 -0.00003 0.00084 14 4XZ -0.00067 -0.00021 0.00094 0.00203 0.00150 15 4YZ -0.00936 -0.00334 0.00092 0.00072 -0.00169 16 2 C 1S 0.01808 0.01137 -0.00593 -0.00546 0.00197 17 2S -0.03814 -0.02610 0.01102 0.00648 -0.00737 18 2PX -0.08058 -0.09377 0.12958 0.16171 0.06468 19 2PY 0.16965 0.16399 -0.00303 0.00010 0.11339 20 2PZ -0.16200 0.01516 -0.11304 -0.09728 -0.05916 21 3S -0.08353 -0.03202 0.04655 0.05189 0.00166 22 3PX -0.04811 -0.04439 0.05631 0.08544 0.03440 23 3PY 0.07470 0.07656 -0.01664 -0.01658 0.05500 24 3PZ -0.07037 0.00228 -0.03890 -0.03938 -0.02534 25 4XX -0.00006 0.00867 -0.00396 -0.00688 -0.00596 26 4YY -0.00409 -0.00472 -0.00223 -0.00164 -0.00422 27 4ZZ 0.00948 -0.00090 0.00596 0.00640 0.01054 28 4XY 0.00063 0.00023 0.00724 0.00939 -0.00063 29 4XZ -0.00470 -0.00336 0.00267 0.00423 0.00192 30 4YZ -0.00239 0.00069 -0.00890 -0.00747 -0.00021 31 3 C 1S 0.01419 0.01145 0.00598 0.00548 0.00187 32 2S -0.03156 -0.02622 -0.01120 -0.00656 -0.00722 33 2PX -0.06578 -0.09303 -0.12914 -0.16051 0.07129 34 2PY -0.16330 -0.16456 -0.00456 -0.00234 -0.11336 35 2PZ -0.09600 0.01198 0.11236 0.09642 -0.06119 36 3S -0.05490 -0.03285 -0.04659 -0.05189 0.00266 37 3PX -0.04272 -0.04409 -0.05596 -0.08480 0.03785 38 3PY -0.05711 -0.07743 -0.01738 -0.01777 -0.05469 39 3PZ -0.03888 0.00075 0.03866 0.03910 -0.02601 40 4XX 0.00145 0.00857 0.00387 0.00670 -0.00620 41 4YY -0.00638 -0.00466 0.00220 0.00161 -0.00422 42 4ZZ 0.00924 -0.00083 -0.00581 -0.00617 0.01073 43 4XY -0.00006 -0.00023 0.00724 0.00940 0.00025 44 4XZ -0.00202 -0.00349 -0.00270 -0.00425 0.00213 45 4YZ -0.00076 -0.00048 -0.00893 -0.00750 0.00043 46 4 C 1S -0.00672 0.00570 0.00320 0.00961 -0.00462 47 2S 0.01586 -0.01430 -0.00995 -0.02500 0.01397 48 2PX 0.00000 0.01464 -0.06646 -0.00979 -0.11261 49 2PY 0.02260 -0.04973 -0.10483 -0.08589 0.03849 50 2PZ 0.06396 -0.07589 0.04636 0.04027 0.07498 51 3S 0.01525 -0.01202 0.01654 -0.00096 0.00062 52 3PX -0.01719 0.00538 -0.05130 -0.02164 -0.06017 53 3PY -0.00059 -0.00252 -0.01157 -0.02021 0.01149 54 3PZ -0.00313 -0.03192 0.03661 0.02836 0.05270 55 4XX -0.00157 0.00521 -0.00059 0.00341 -0.00517 56 4YY 0.00039 0.00359 0.00539 0.00391 -0.00634 57 4ZZ 0.00054 -0.00484 -0.00518 -0.00535 0.00664 58 4XY 0.00314 0.00519 -0.00171 -0.00003 -0.00086 59 4XZ -0.00054 -0.00024 -0.00094 -0.00202 0.00162 60 4YZ 0.01085 0.00325 0.00092 0.00073 0.00164 61 5 C 1S -0.02063 -0.00305 0.00721 0.00797 -0.00666 62 2S 0.04806 0.00580 -0.00803 -0.01595 0.01621 63 2PX -0.07248 0.02280 -0.02546 -0.00480 -0.11542 64 2PY 0.17898 0.17511 -0.00423 0.00098 -0.09749 65 2PZ -0.17661 0.00430 0.02762 0.01897 -0.01767 66 3S 0.07225 0.01030 -0.08615 -0.04728 0.00626 67 3PX -0.02687 0.01868 -0.01467 0.00135 -0.06467 68 3PY 0.05405 0.05529 -0.02473 -0.00651 -0.03356 69 3PZ -0.06006 0.00265 0.03947 0.02079 -0.00029 70 4XX -0.00277 -0.00082 0.00123 0.00120 0.00005 71 4YY 0.00340 0.00331 0.00420 0.00309 -0.00144 72 4ZZ -0.00811 -0.00619 -0.00257 -0.00244 0.00100 73 4XY 0.00231 0.00153 0.00203 0.00052 -0.00230 74 4XZ -0.00417 -0.00436 0.00180 -0.00047 0.00483 75 4YZ 0.00503 0.00043 -0.00018 0.00008 0.00032 76 6 C 1S -0.01663 -0.00325 -0.00730 -0.00806 -0.00646 77 2S 0.03770 0.00629 0.00819 0.01619 0.01585 78 2PX -0.04032 0.02226 0.02473 0.00332 -0.11603 79 2PY -0.17410 -0.17511 -0.00318 0.00253 0.09690 80 2PZ -0.09758 0.00189 -0.02814 -0.01937 -0.01820 81 3S 0.05432 0.01124 0.08637 0.04743 0.00490 82 3PX -0.01538 0.01836 0.01441 -0.00216 -0.06471 83 3PY -0.03829 -0.05575 -0.02435 -0.00603 0.03352 84 3PZ -0.04391 0.00211 -0.03960 -0.02087 0.00000 85 4XX -0.00283 -0.00080 -0.00127 -0.00120 0.00007 86 4YY 0.00699 0.00318 -0.00420 -0.00311 -0.00136 87 4ZZ -0.00959 -0.00614 0.00257 0.00246 0.00092 88 4XY -0.00001 -0.00166 0.00205 0.00057 0.00229 89 4XZ -0.00466 -0.00431 -0.00177 0.00053 0.00478 90 4YZ -0.00033 -0.00063 -0.00018 0.00009 -0.00036 91 7 H 1S 0.05994 0.02666 -0.06192 -0.04648 -0.03592 92 2S 0.05638 0.03449 -0.07023 -0.04673 -0.03789 93 8 H 1S 0.03383 0.08266 -0.09587 -0.11793 -0.03224 94 2S 0.02886 0.07726 -0.09258 -0.11074 -0.03182 95 9 H 1S 0.03953 0.08190 0.09582 0.11750 -0.03662 96 2S 0.03233 0.07657 0.09255 0.11027 -0.03594 97 10 H 1S -0.00603 0.02872 0.06191 0.04595 -0.03659 98 2S -0.01134 0.03675 0.07037 0.04601 -0.03870 99 11 H 1S -0.14252 -0.05093 0.00265 -0.00170 0.01040 100 2S -0.13865 -0.05296 -0.00579 -0.00425 0.01461 101 12 H 1S -0.09757 -0.05242 -0.00265 0.00186 0.00980 102 2S -0.09483 -0.05446 0.00576 0.00446 0.01387 103 13 C 1S 0.01211 -0.01677 -0.01935 0.03388 -0.00127 104 2S -0.02561 0.03631 0.04331 -0.07427 0.00839 105 2PX 0.07357 -0.12369 -0.03268 -0.04569 0.08627 106 2PY 0.11167 -0.16953 -0.00135 -0.01058 -0.22952 107 2PZ -0.05476 0.09509 0.11983 -0.01064 -0.06792 108 3S -0.05687 0.06552 0.05806 -0.12159 -0.00308 109 3PX 0.03904 -0.05757 -0.06909 0.00820 0.05528 110 3PY 0.03266 -0.04078 -0.02427 0.03625 -0.08293 111 3PZ -0.01989 0.04941 0.03879 0.01009 -0.05655 112 4XX 0.00436 -0.01001 -0.00229 -0.00039 -0.00189 113 4YY -0.00489 0.00863 -0.00573 0.00909 0.00779 114 4ZZ 0.00422 -0.00477 0.00577 -0.00407 -0.01031 115 4XY -0.00403 0.00472 -0.00559 0.00473 0.00076 116 4XZ 0.00389 -0.00507 0.00533 -0.00763 -0.00518 117 4YZ -0.00081 0.00215 0.00618 0.00468 0.00677 118 14 C 1S 0.00735 -0.01671 0.01920 -0.03392 -0.00072 119 2S -0.01842 0.03625 -0.04296 0.07438 0.00729 120 2PX 0.07058 -0.12356 0.03227 0.04747 0.08676 121 2PY -0.11518 0.17028 0.00177 -0.00671 0.22966 122 2PZ -0.06803 0.09581 -0.11979 0.00956 -0.06855 123 3S -0.02203 0.06477 -0.05750 0.12186 -0.00501 124 3PX 0.04075 -0.05792 0.06890 -0.00707 0.05530 125 3PY -0.02086 0.04091 -0.02344 0.03751 0.08303 126 3PZ -0.02123 0.04971 -0.03875 -0.01106 -0.05690 127 4XX 0.00425 -0.00998 0.00207 0.00034 -0.00182 128 4YY -0.00580 0.00864 0.00594 -0.00891 0.00779 129 4ZZ 0.00432 -0.00479 -0.00589 0.00387 -0.01032 130 4XY 0.00402 -0.00466 -0.00568 0.00476 -0.00083 131 4XZ 0.00350 -0.00500 -0.00535 0.00751 -0.00516 132 4YZ 0.00263 -0.00235 0.00604 0.00462 -0.00693 133 15 H 1S 0.04974 -0.07430 -0.03071 -0.03445 -0.06736 134 2S 0.05776 -0.07106 -0.03494 -0.01293 -0.07297 135 16 H 1S 0.06172 -0.07529 0.02978 0.03334 -0.06792 136 2S 0.06619 -0.07177 0.03397 0.01175 -0.07312 137 17 H 1S 0.11297 0.00494 0.09128 0.08585 0.07139 138 2S 0.11232 0.00135 0.08761 0.08093 0.06932 139 18 H 1S 0.07752 0.00721 -0.09038 -0.08445 0.07363 140 2S 0.08238 0.00326 -0.08675 -0.07956 0.07154 141 19 C 1S -0.01851 0.02683 0.00024 0.00014 0.02255 142 2S 0.04563 -0.06526 -0.00060 -0.00034 -0.05667 143 2PX -0.09121 0.12985 0.00077 -0.00006 -0.00713 144 2PY -0.00479 -0.00033 0.08852 -0.16763 0.00115 145 2PZ 0.02063 -0.05049 0.00029 0.00187 0.19671 146 3S 0.05053 -0.06962 -0.00066 -0.00050 -0.07172 147 3PX -0.03067 0.04521 0.00034 0.00020 0.02666 148 3PY -0.00102 -0.00004 0.01616 -0.01725 0.00035 149 3PZ 0.00700 -0.00949 0.00019 0.00061 0.07327 150 4XX -0.00188 0.00369 -0.00002 -0.00009 -0.01394 151 4YY -0.00668 0.01204 0.00010 0.00003 0.00190 152 4ZZ 0.00741 -0.01364 -0.00005 0.00007 0.01429 153 4XY -0.00002 0.00004 -0.01844 0.01825 -0.00005 154 4XZ 0.00467 -0.00714 -0.00001 -0.00006 -0.00247 155 4YZ 0.00064 -0.00008 0.00544 0.01008 0.00001 156 20 O 1S 0.01933 -0.02801 0.01998 -0.03445 -0.02530 157 2S -0.03856 0.05727 -0.04536 0.06905 0.04742 158 2PX -0.04417 0.06153 -0.17640 0.07724 0.09091 159 2PY -0.10263 0.15829 -0.15564 0.33056 0.13480 160 2PZ -0.04717 0.10519 0.20652 -0.04532 -0.07037 161 3S -0.09065 0.12623 -0.05794 0.14026 0.13116 162 3PX -0.02804 0.04068 -0.13224 0.05678 0.06376 163 3PY -0.06481 0.10236 -0.10334 0.21796 0.08148 164 3PZ -0.03007 0.06909 0.13543 -0.03190 -0.04440 165 4XX -0.00220 0.00451 0.00455 -0.00149 -0.00842 166 4YY 0.00804 -0.01131 0.00564 -0.01665 -0.00963 167 4ZZ 0.00277 -0.00441 -0.00485 0.00057 0.00326 168 4XY 0.00120 -0.00174 0.00995 -0.00750 0.00090 169 4XZ 0.00084 -0.00233 -0.00288 -0.00089 0.00314 170 4YZ 0.00052 -0.00229 -0.00743 0.00076 0.00508 171 21 O 1S 0.02065 -0.02791 -0.02051 0.03414 -0.02562 172 2S -0.04004 0.05702 0.04641 -0.06848 0.04803 173 2PX -0.03030 0.06048 0.17718 -0.07602 0.09059 174 2PY 0.11229 -0.15679 -0.15929 0.32865 -0.13674 175 2PZ -0.05610 0.10667 -0.20466 0.04281 -0.07040 176 3S -0.10165 0.12603 0.06041 -0.13872 0.13286 177 3PX -0.01713 0.03991 0.13280 -0.05589 0.06352 178 3PY 0.06958 -0.10137 -0.10568 0.21682 -0.08270 179 3PZ -0.03658 0.07008 -0.13414 0.03031 -0.04449 180 4XX -0.00212 0.00452 -0.00455 0.00137 -0.00845 181 4YY 0.00897 -0.01125 -0.00589 0.01652 -0.00977 182 4ZZ 0.00359 -0.00446 0.00486 -0.00052 0.00325 183 4XY -0.00072 0.00167 0.00996 -0.00753 -0.00089 184 4XZ 0.00133 -0.00236 0.00285 0.00097 0.00314 185 4YZ -0.00080 0.00234 -0.00738 0.00060 -0.00504 186 22 H 1S -0.03707 0.05689 0.00010 -0.00050 -0.07298 187 2S -0.04383 0.06826 0.00020 -0.00048 -0.07154 188 23 H 1S 0.04351 -0.08054 -0.00006 0.00085 0.10957 189 2S 0.02317 -0.06381 0.00005 0.00090 0.11654 36 37 38 39 40 O O O O O Eigenvalues -- -0.33642 -0.32037 -0.31762 -0.27963 -0.20285 1 1 C 1S 0.01035 0.00186 0.00022 -0.01403 0.01549 2 2S -0.02511 -0.00004 0.00515 0.02400 -0.02774 3 2PX 0.05925 -0.15680 -0.05083 0.08904 -0.24767 4 2PY 0.01510 -0.02172 -0.18669 -0.06136 0.07776 5 2PZ 0.06279 -0.22301 0.00638 -0.07421 0.14832 6 3S -0.03330 -0.04852 -0.01767 0.07985 -0.07746 7 3PX 0.03834 -0.05906 -0.01504 0.05490 -0.19873 8 3PY 0.00226 0.02579 -0.05608 -0.06267 0.03611 9 3PZ 0.04041 -0.08857 0.00210 -0.04925 0.11003 10 4XX 0.00515 0.00724 0.00766 0.00205 -0.00643 11 4YY 0.00013 -0.00288 -0.01978 -0.00259 0.00254 12 4ZZ -0.00289 -0.00293 0.00965 -0.00436 0.00491 13 4XY -0.00146 0.00392 -0.00356 -0.00509 0.00243 14 4XZ -0.00343 0.00245 0.00336 0.01108 -0.00401 15 4YZ -0.00228 0.00774 0.00023 0.00095 -0.00174 16 2 C 1S 0.00144 -0.00721 0.00736 -0.00368 0.00663 17 2S -0.00688 0.01862 -0.01908 0.00977 -0.00925 18 2PX -0.15823 0.12110 0.01935 -0.01095 0.06670 19 2PY -0.00641 0.01827 0.26640 0.06574 0.01344 20 2PZ 0.04092 0.20877 0.02448 0.04834 -0.05038 21 3S 0.00835 0.04947 -0.01353 0.01036 -0.07175 22 3PX -0.07074 0.07426 0.01881 -0.00925 0.03396 23 3PY 0.00073 0.00974 0.13167 0.04457 0.02143 24 3PZ 0.02992 0.10813 0.02009 0.00062 -0.01575 25 4XX 0.00655 0.00337 0.00727 0.00773 -0.01396 26 4YY -0.00069 0.00075 -0.01192 -0.00189 0.00352 27 4ZZ -0.00475 -0.00757 0.00758 -0.00557 0.01140 28 4XY -0.00985 0.00731 -0.00345 -0.00103 0.00452 29 4XZ -0.00403 0.00585 0.00131 0.00030 0.00116 30 4YZ 0.00302 0.01324 -0.00252 -0.00139 -0.00116 31 3 C 1S -0.00142 0.00728 0.00725 -0.00365 -0.00574 32 2S 0.00687 -0.01880 -0.01884 0.00982 0.00734 33 2PX 0.15805 -0.12072 0.02098 -0.01006 -0.06999 34 2PY -0.00569 0.01418 -0.26636 -0.06576 0.01335 35 2PZ -0.04072 -0.20880 0.02777 0.04811 0.04832 36 3S -0.00858 -0.04956 -0.01264 0.00933 0.06547 37 3PX 0.07056 -0.07400 0.01987 -0.00926 -0.03553 38 3PY 0.00109 0.00770 -0.13154 -0.04489 0.02277 39 3PZ -0.02980 -0.10797 0.02179 0.00018 0.01395 40 4XX -0.00642 -0.00347 0.00736 0.00766 0.01421 41 4YY 0.00064 -0.00078 -0.01191 -0.00186 -0.00369 42 4ZZ 0.00468 0.00772 0.00744 -0.00553 -0.01143 43 4XY -0.00987 0.00732 0.00352 0.00103 0.00464 44 4XZ 0.00409 -0.00585 0.00134 0.00026 -0.00140 45 4YZ 0.00305 0.01326 0.00242 0.00139 -0.00112 46 4 C 1S -0.01037 -0.00194 0.00033 -0.01413 -0.01560 47 2S 0.02510 0.00029 0.00503 0.02399 0.02728 48 2PX -0.05956 0.15573 -0.05250 0.08772 0.25171 49 2PY 0.01482 -0.01833 0.18726 0.06092 0.07942 50 2PZ -0.06300 0.22383 0.00348 -0.07410 -0.14977 51 3S 0.03361 0.04854 -0.01882 0.08120 0.08145 52 3PX -0.03846 0.05846 -0.01552 0.05379 0.20053 53 3PY 0.00189 0.02671 0.05586 0.06318 0.03881 54 3PZ -0.04077 0.08897 0.00099 -0.04951 -0.11268 55 4XX -0.00511 -0.00727 0.00782 0.00193 0.00656 56 4YY -0.00015 0.00267 -0.01982 -0.00253 -0.00271 57 4ZZ 0.00287 0.00309 0.00961 -0.00435 -0.00468 58 4XY -0.00147 0.00390 0.00365 0.00512 0.00254 59 4XZ 0.00345 -0.00244 0.00334 0.01107 0.00319 60 4YZ -0.00228 0.00772 -0.00023 -0.00090 -0.00183 61 5 C 1S -0.00431 -0.00334 0.00412 0.01022 0.00623 62 2S 0.01301 0.02017 -0.01377 -0.01471 -0.01582 63 2PX -0.00278 -0.03144 0.01873 0.27337 0.15579 64 2PY -0.00514 -0.01754 -0.19425 0.00097 0.02617 65 2PZ 0.04573 -0.20704 -0.01303 -0.05953 0.00254 66 3S 0.00878 -0.06997 0.00262 -0.06060 0.02332 67 3PX -0.01724 0.00386 0.00792 0.17715 0.10527 68 3PY -0.00724 -0.04828 -0.06928 0.00649 0.05477 69 3PZ 0.01591 -0.03207 -0.01817 -0.02976 -0.02578 70 4XX -0.00013 -0.00120 0.00117 0.00098 -0.00128 71 4YY 0.00032 0.00037 -0.00842 -0.00156 -0.00288 72 4ZZ 0.00220 -0.00343 0.01000 0.00531 0.00683 73 4XY -0.00008 0.00273 -0.00018 0.00845 -0.01218 74 4XZ 0.00273 -0.00626 0.00368 -0.00240 -0.00662 75 4YZ -0.00405 0.01715 -0.00479 -0.00457 -0.00168 76 6 C 1S 0.00432 0.00338 0.00410 0.01013 -0.00602 77 2S -0.01310 -0.02029 -0.01352 -0.01458 0.01545 78 2PX 0.00294 0.03157 0.01710 0.27380 -0.16793 79 2PY -0.00494 -0.01403 0.19460 0.00022 0.02680 80 2PZ -0.04549 0.20653 -0.01547 -0.06027 0.00217 81 3S -0.00857 0.07008 0.00142 -0.05958 -0.02345 82 3PX 0.01737 -0.00374 0.00736 0.17755 -0.11537 83 3PY -0.00712 -0.04715 0.06999 -0.00612 0.05544 84 3PZ -0.01587 0.03173 -0.01836 -0.03044 0.02989 85 4XX 0.00012 0.00119 0.00116 0.00102 0.00140 86 4YY -0.00034 -0.00042 -0.00838 -0.00165 0.00274 87 4ZZ -0.00217 0.00353 0.00993 0.00533 -0.00667 88 4XY -0.00009 0.00275 0.00017 -0.00840 -0.01169 89 4XZ -0.00271 0.00623 0.00363 -0.00244 0.00646 90 4YZ -0.00406 0.01725 0.00465 0.00454 -0.00178 91 7 H 1S 0.00258 -0.02559 -0.15116 -0.02541 0.02504 92 2S 0.01823 -0.03389 -0.16435 -0.02686 0.05343 93 8 H 1S 0.10864 -0.02392 0.04975 0.04267 -0.08359 94 2S 0.10598 -0.02225 0.05367 0.04187 -0.10293 95 9 H 1S -0.10849 0.02378 0.05018 0.04216 0.08503 96 2S -0.10581 0.02209 0.05410 0.04114 0.10708 97 10 H 1S -0.00262 0.02366 -0.15181 -0.02499 -0.02599 98 2S -0.01843 0.03165 -0.16504 -0.02628 -0.05482 99 11 H 1S 0.03662 -0.12940 0.07034 0.02317 0.03286 100 2S 0.03184 -0.16121 0.07951 0.02532 0.05259 101 12 H 1S -0.03641 0.13032 0.06892 0.02293 -0.03257 102 2S -0.03175 0.16226 0.07766 0.02524 -0.05238 103 13 C 1S -0.00315 -0.00259 -0.00209 0.01227 0.00973 104 2S 0.00582 0.00642 0.00212 -0.03361 -0.01541 105 2PX -0.11489 -0.02470 -0.04866 0.03202 0.08626 106 2PY 0.03900 0.00916 0.10673 -0.01804 0.00264 107 2PZ 0.01589 0.01329 0.04042 -0.02444 -0.10625 108 3S -0.01079 -0.00209 0.00175 -0.01848 -0.06061 109 3PX -0.04647 -0.03322 -0.04138 0.04157 0.06116 110 3PY 0.05698 0.01577 0.03341 -0.00976 -0.03404 111 3PZ 0.03188 -0.00795 0.03369 -0.01653 -0.05646 112 4XX -0.01622 -0.00286 -0.00076 0.01120 -0.00897 113 4YY 0.00569 0.00051 -0.00437 -0.00198 0.00230 114 4ZZ 0.00833 0.00136 0.00573 -0.00652 0.00496 115 4XY -0.00267 -0.00070 0.00150 0.00013 0.00644 116 4XZ -0.00050 0.00116 0.00390 -0.00975 0.00957 117 4YZ 0.00344 0.00109 -0.00376 0.00001 -0.00688 118 14 C 1S 0.00320 0.00261 -0.00232 0.01239 -0.01060 119 2S -0.00594 -0.00647 0.00253 -0.03371 0.01695 120 2PX 0.11414 0.02464 -0.04969 0.03203 -0.09690 121 2PY 0.03586 0.00847 -0.10681 0.01810 -0.00211 122 2PZ -0.01474 -0.01349 0.04103 -0.02428 0.11612 123 3S 0.01055 0.00190 0.00285 -0.01957 0.06623 124 3PX 0.04595 0.03322 -0.04223 0.04187 -0.06801 125 3PY 0.05581 0.01567 -0.03344 0.00989 -0.03779 126 3PZ -0.03116 0.00792 0.03397 -0.01680 0.06239 127 4XX 0.01623 0.00278 -0.00083 0.01126 0.00978 128 4YY -0.00575 -0.00053 -0.00436 -0.00197 -0.00244 129 4ZZ -0.00824 -0.00128 0.00577 -0.00655 -0.00569 130 4XY -0.00265 -0.00071 -0.00149 -0.00017 0.00598 131 4XZ 0.00066 -0.00115 0.00388 -0.00978 -0.00997 132 4YZ 0.00352 0.00110 0.00381 -0.00003 -0.00636 133 15 H 1S 0.02807 0.00117 0.03524 -0.02692 0.06806 134 2S 0.02254 -0.01283 0.04289 -0.03166 0.11227 135 16 H 1S -0.02717 -0.00069 0.03541 -0.02719 -0.07036 136 2S -0.02149 0.01342 0.04289 -0.03184 -0.11666 137 17 H 1S -0.04758 -0.12129 0.05082 -0.02056 0.06338 138 2S -0.04143 -0.12923 0.05758 -0.04886 0.10333 139 18 H 1S 0.04713 0.12244 0.04912 -0.02018 -0.06326 140 2S 0.04107 0.13056 0.05578 -0.04852 -0.10250 141 19 C 1S -0.00018 -0.00003 -0.00824 0.00461 -0.00033 142 2S 0.00046 0.00009 0.02216 -0.01415 0.00081 143 2PX 0.00042 0.00003 0.02655 -0.07205 -0.00261 144 2PY -0.04865 -0.01095 0.00000 0.00030 -0.00458 145 2PZ -0.00134 -0.00027 -0.09477 0.09733 0.00195 146 3S 0.00050 0.00007 0.02354 -0.01622 0.00187 147 3PX -0.00003 -0.00002 -0.00382 -0.02353 0.00023 148 3PY 0.03107 0.00710 -0.00018 0.00006 -0.00669 149 3PZ -0.00053 -0.00011 -0.02646 -0.01677 -0.00076 150 4XX 0.00016 0.00002 0.00979 -0.01751 -0.00062 151 4YY 0.00001 0.00002 -0.00064 -0.00247 -0.00011 152 4ZZ -0.00019 -0.00005 -0.01010 0.02149 0.00067 153 4XY -0.00175 -0.00258 0.00002 -0.00003 -0.00821 154 4XZ 0.00002 0.00001 -0.00016 0.00203 0.00012 155 4YZ 0.02181 0.00648 -0.00012 0.00013 0.01013 156 20 O 1S -0.00928 -0.00231 0.00804 -0.00076 -0.00365 157 2S 0.01538 0.00232 -0.01470 0.00302 0.01194 158 2PX -0.10005 -0.05483 -0.07082 0.14078 -0.11790 159 2PY 0.23619 0.04271 -0.04781 0.00149 0.01420 160 2PZ 0.27795 0.08686 0.06399 -0.20204 0.12737 161 3S 0.02783 0.02067 -0.03772 -0.01522 0.01294 162 3PX -0.07887 -0.04526 -0.04982 0.10365 -0.09309 163 3PY 0.16065 0.02698 -0.03223 0.01081 0.01165 164 3PZ 0.19086 0.05857 0.04124 -0.14205 0.10122 165 4XX 0.00577 0.00137 0.00515 -0.00622 -0.00160 166 4YY -0.01219 -0.00299 0.00270 -0.00033 0.00038 167 4ZZ -0.00061 -0.00109 -0.00238 0.00637 0.00336 168 4XY 0.00070 0.00203 0.00065 -0.00425 0.00407 169 4XZ -0.00339 -0.00071 -0.00122 0.00075 0.00171 170 4YZ -0.01166 -0.00348 -0.00381 0.00755 -0.00508 171 21 O 1S 0.00966 0.00237 0.00798 -0.00082 0.00387 172 2S -0.01609 -0.00244 -0.01463 0.00313 -0.01219 173 2PX 0.09744 0.05444 -0.07173 0.14160 0.12735 174 2PY 0.23692 0.04263 0.04638 -0.00187 0.01590 175 2PZ -0.27779 -0.08658 0.06595 -0.20370 -0.14206 176 3S -0.02975 -0.02100 -0.03741 -0.01479 -0.01463 177 3PX 0.07708 0.04499 -0.05060 0.10423 0.10068 178 3PY 0.16109 0.02693 0.03124 -0.01103 0.01306 179 3PZ -0.19079 -0.05837 0.04257 -0.14327 -0.11339 180 4XX -0.00560 -0.00134 0.00519 -0.00625 0.00159 181 4YY 0.01226 0.00299 0.00263 -0.00037 -0.00019 182 4ZZ 0.00060 0.00111 -0.00241 0.00639 -0.00327 183 4XY 0.00067 0.00203 -0.00068 0.00428 0.00446 184 4XZ 0.00335 0.00070 -0.00124 0.00075 -0.00165 185 4YZ -0.01164 -0.00346 0.00388 -0.00758 -0.00539 186 22 H 1S 0.00084 0.00013 0.05289 -0.09568 -0.00313 187 2S 0.00083 0.00013 0.05729 -0.11261 -0.00536 188 23 H 1S -0.00083 -0.00018 -0.06463 0.10634 0.00338 189 2S -0.00095 -0.00020 -0.07438 0.17648 0.00440 41 42 43 44 45 O V V V V Eigenvalues -- -0.18888 0.00424 0.00908 0.08132 0.10940 1 1 C 1S -0.00133 -0.03957 -0.00773 -0.02523 0.00668 2 2S 0.01350 0.07367 0.03771 0.04443 -0.01292 3 2PX -0.08725 0.28969 0.00546 -0.03716 -0.00511 4 2PY 0.01923 -0.09634 -0.01116 0.08410 0.02518 5 2PZ 0.03372 -0.17516 0.01108 0.01810 0.03528 6 3S -0.04703 0.27974 -0.06369 0.33178 -0.04584 7 3PX -0.04987 0.38315 0.03538 -0.03189 -0.11816 8 3PY 0.03785 -0.10908 0.02086 0.13445 0.09043 9 3PZ 0.05542 -0.20665 0.03094 0.07203 0.09539 10 4XX -0.00243 -0.01094 -0.00192 0.00014 -0.00658 11 4YY 0.00277 -0.00081 0.00371 -0.01026 0.00253 12 4ZZ -0.00301 -0.00121 -0.00528 0.00517 0.00542 13 4XY 0.00066 0.00661 -0.00019 -0.00397 -0.00585 14 4XZ 0.01275 0.00437 0.02322 0.00476 -0.00052 15 4YZ -0.00192 -0.00263 -0.00057 0.00191 0.00896 16 2 C 1S -0.01511 0.00629 -0.01939 -0.05314 0.03815 17 2S 0.03294 -0.01580 0.03497 0.07283 -0.05353 18 2PX 0.05641 -0.00471 0.03904 -0.03183 0.16138 19 2PY 0.00172 0.02989 0.02359 0.06153 -0.03757 20 2PZ 0.02833 -0.03411 0.05197 -0.11661 -0.04352 21 3S 0.10604 -0.01556 0.19679 0.77993 -0.60537 22 3PX 0.02317 -0.01578 0.02450 -0.10245 0.46896 23 3PY 0.02610 0.02132 0.05044 0.20753 -0.19030 24 3PZ 0.02539 -0.05702 0.05602 -0.30323 -0.14936 25 4XX -0.00644 0.01794 -0.00210 -0.00610 0.01330 26 4YY 0.00348 -0.00599 0.00058 0.00153 -0.00177 27 4ZZ 0.00232 -0.01108 -0.00177 -0.00714 -0.00275 28 4XY 0.00054 0.00051 0.00163 0.00278 -0.00994 29 4XZ 0.00259 0.00352 0.00210 0.00301 -0.00856 30 4YZ 0.00124 -0.00556 0.00248 0.00877 0.00641 31 3 C 1S -0.01559 0.01035 0.01748 -0.05309 0.03961 32 2S 0.03355 -0.02300 -0.03051 0.07283 -0.05527 33 2PX 0.05308 -0.01320 -0.03766 -0.03195 0.16043 34 2PY -0.00072 -0.02432 0.02961 -0.06173 0.04178 35 2PZ 0.03146 -0.04475 -0.04275 -0.11645 -0.04358 36 3S 0.11176 -0.05783 -0.18801 0.77861 -0.62871 37 3PX 0.02209 -0.02182 -0.02133 -0.10304 0.47059 38 3PY -0.02453 -0.01055 0.05394 -0.20795 0.19965 39 3PZ 0.02683 -0.06769 -0.04104 -0.30265 -0.15008 40 4XX -0.00556 0.01778 -0.00209 -0.00602 0.01401 41 4YY 0.00324 -0.00593 0.00082 0.00146 -0.00185 42 4ZZ 0.00159 -0.01031 0.00429 -0.00713 -0.00305 43 4XY -0.00035 -0.00001 0.00165 -0.00279 0.01002 44 4XZ 0.00257 0.00287 -0.00284 0.00304 -0.00865 45 4YZ -0.00130 0.00594 0.00114 -0.00878 -0.00628 46 4 C 1S -0.00233 -0.03701 0.01658 -0.02528 0.00605 47 2S 0.01534 0.06326 -0.05331 0.04441 -0.01132 48 2PX -0.07222 0.27869 -0.07038 -0.03633 0.00350 49 2PY -0.01470 0.09164 -0.03292 -0.08418 -0.02136 50 2PZ 0.02453 -0.17198 0.02843 0.01797 0.02953 51 3S -0.04263 0.29013 -0.00315 0.33310 -0.04360 52 3PX -0.03651 0.36383 -0.12273 -0.03145 -0.10982 53 3PY -0.03631 0.11193 -0.00579 -0.13409 -0.08426 54 3PZ 0.04838 -0.20679 0.01771 0.07161 0.08268 55 4XX -0.00208 -0.01010 0.00449 0.00006 -0.00726 56 4YY 0.00263 -0.00171 -0.00348 -0.01025 0.00276 57 4ZZ -0.00335 -0.00008 0.00547 0.00517 0.00570 58 4XY -0.00055 -0.00646 0.00133 0.00398 0.00546 59 4XZ 0.01309 -0.00085 -0.02373 0.00472 -0.00083 60 4YZ 0.00188 0.00238 -0.00124 -0.00186 -0.00874 61 5 C 1S -0.00317 0.00505 -0.00597 -0.02465 -0.01592 62 2S 0.00732 -0.00645 0.00941 0.06043 0.03361 63 2PX 0.20261 -0.16057 -0.26597 0.02219 0.06114 64 2PY 0.02929 -0.02632 -0.00401 -0.02459 -0.00654 65 2PZ -0.07509 0.05242 0.09550 0.04974 0.02218 66 3S -0.00251 -0.06156 0.00802 0.21112 0.18800 67 3PX 0.17023 -0.22403 -0.33796 0.07082 0.06980 68 3PY 0.02591 -0.01323 -0.06520 -0.05973 -0.06563 69 3PZ -0.06716 0.07688 0.14265 0.13343 0.05845 70 4XX 0.00010 -0.00675 0.00121 -0.00326 -0.00491 71 4YY 0.00108 -0.00409 -0.00087 0.00546 0.00386 72 4ZZ -0.00325 0.01271 -0.00334 -0.00440 -0.00280 73 4XY 0.00855 -0.01332 0.01770 0.00367 0.00492 74 4XZ 0.00343 -0.00949 0.00077 -0.00167 0.00110 75 4YZ -0.00177 -0.00099 -0.00491 0.00881 0.00245 76 6 C 1S -0.00361 0.00609 0.00457 -0.02459 -0.01497 77 2S 0.00853 -0.00815 -0.00750 0.06026 0.03171 78 2PX 0.19191 -0.09926 0.29546 0.02283 0.06955 79 2PY -0.02671 0.02430 -0.00833 0.02476 0.00723 80 2PZ -0.07481 0.03033 -0.10494 0.04952 0.01980 81 3S -0.00476 -0.05942 0.00677 0.21117 0.17780 82 3PX 0.16268 -0.14636 0.38085 0.07149 0.08380 83 3PY -0.02113 -0.00219 -0.06479 0.05974 0.06271 84 3PZ -0.06456 0.04368 -0.15637 0.13260 0.05198 85 4XX 0.00025 -0.00704 0.00024 -0.00321 -0.00467 86 4YY 0.00119 -0.00372 0.00189 0.00543 0.00416 87 4ZZ -0.00369 0.01322 0.00033 -0.00440 -0.00317 88 4XY -0.00934 0.01684 0.01424 -0.00369 -0.00467 89 4XZ 0.00384 -0.00950 0.00145 -0.00162 0.00135 90 4YZ 0.00168 -0.00010 -0.00502 -0.00884 -0.00264 91 7 H 1S 0.01553 -0.01097 0.01416 -0.03220 0.00926 92 2S 0.01653 -0.06915 0.01689 -0.43321 -0.03407 93 8 H 1S -0.02972 0.05252 -0.00896 -0.01653 0.06893 94 2S -0.08225 0.15755 -0.10445 -0.38767 0.96978 95 9 H 1S -0.02486 0.05252 -0.00336 -0.01628 0.07198 96 2S -0.07615 0.17417 0.06444 -0.38678 0.98890 97 10 H 1S 0.01416 -0.01404 -0.01168 -0.03219 0.01005 98 2S 0.01324 -0.07192 -0.00220 -0.43359 -0.02732 99 11 H 1S -0.00542 0.02126 -0.01549 -0.02873 -0.01316 100 2S -0.00654 0.06961 -0.05985 -0.39340 -0.26487 101 12 H 1S -0.00744 0.02419 0.01023 -0.02877 -0.01302 102 2S -0.01024 0.08096 0.04167 -0.39305 -0.25920 103 13 C 1S 0.01531 0.02554 0.04627 -0.03764 0.01302 104 2S -0.02598 -0.06062 -0.09960 0.07084 -0.03851 105 2PX 0.18880 0.20006 0.19511 -0.04343 -0.08772 106 2PY -0.09310 -0.06084 -0.06185 0.09096 0.01110 107 2PZ -0.17549 -0.16035 -0.18738 -0.08115 -0.11936 108 3S -0.10502 -0.09936 -0.25365 0.51006 -0.05811 109 3PX 0.13712 0.24136 0.28849 -0.06410 -0.32505 110 3PY -0.07709 -0.06070 -0.15927 0.21242 -0.05030 111 3PZ -0.11375 -0.18026 -0.11501 -0.18513 -0.26759 112 4XX -0.01175 0.00887 0.00153 -0.00629 0.01086 113 4YY 0.00158 -0.00089 0.00350 0.00087 -0.01005 114 4ZZ 0.01252 0.00317 0.00854 -0.00157 -0.00606 115 4XY -0.00840 -0.01329 0.01101 0.00316 0.01254 116 4XZ 0.00420 -0.01075 0.00257 -0.00179 0.01201 117 4YZ 0.01002 0.01478 -0.00925 0.00156 0.01447 118 14 C 1S 0.01491 0.01448 -0.05110 -0.03741 0.01640 119 2S -0.02535 -0.03627 0.11115 0.07000 -0.04553 120 2PX 0.18339 0.14950 -0.23477 -0.04264 -0.08798 121 2PY 0.09223 0.04432 -0.07286 -0.09087 -0.00458 122 2PZ -0.16884 -0.11246 0.21812 -0.08177 -0.12356 123 3S -0.10236 -0.04187 0.27157 0.51013 -0.08680 124 3PX 0.13295 0.17047 -0.33597 -0.06226 -0.32327 125 3PY 0.07432 0.02304 -0.16813 -0.21138 0.06230 126 3PZ -0.11009 -0.15004 0.15312 -0.18488 -0.26257 127 4XX -0.01118 0.00836 -0.00354 -0.00626 0.01163 128 4YY 0.00135 -0.00175 -0.00326 0.00080 -0.01024 129 4ZZ 0.01230 0.00126 -0.00897 -0.00155 -0.00569 130 4XY 0.00879 0.01546 0.00774 -0.00320 -0.01232 131 4XZ 0.00359 -0.01119 -0.00006 -0.00175 0.01239 132 4YZ -0.01039 -0.01656 -0.00575 -0.00156 -0.01447 133 15 H 1S 0.03126 -0.02566 0.07273 -0.01065 -0.04041 134 2S 0.06387 -0.07112 0.27838 -0.62434 -0.35835 135 16 H 1S 0.02729 -0.04189 -0.06525 -0.01039 -0.03790 136 2S 0.05718 -0.13298 -0.25524 -0.62245 -0.32785 137 17 H 1S 0.00627 -0.02514 -0.01276 -0.03474 -0.03250 138 2S -0.00530 -0.13788 -0.05072 -0.77005 -0.03708 139 18 H 1S 0.00232 -0.02115 0.01832 -0.03484 -0.03383 140 2S -0.01181 -0.12239 0.08203 -0.76983 -0.02677 141 19 C 1S 0.01192 0.00121 -0.00011 -0.03120 -0.01163 142 2S -0.02905 -0.00301 0.00035 0.05756 0.02713 143 2PX 0.07635 0.01224 -0.00132 0.01082 0.03145 144 2PY -0.00030 -0.00422 -0.03712 0.00054 0.00801 145 2PZ -0.04961 0.03731 -0.00415 0.02103 0.05091 146 3S -0.06960 0.00914 -0.00144 0.38463 0.18979 147 3PX -0.00807 0.05767 -0.00660 0.05068 0.08833 148 3PY -0.00027 -0.00405 -0.03502 0.00154 0.02065 149 3PZ 0.02748 0.07367 -0.00801 0.11579 0.15035 150 4XX 0.01804 0.00041 -0.00002 -0.00712 0.00244 151 4YY 0.00473 0.00324 -0.00034 -0.00116 -0.00862 152 4ZZ -0.02038 -0.00426 0.00043 -0.00306 0.00082 153 4XY -0.00024 -0.00119 -0.01011 0.00004 0.00060 154 4XZ -0.00319 0.00216 -0.00023 -0.00168 0.00438 155 4YZ 0.00022 0.00071 0.00596 -0.00001 0.00033 156 20 O 1S -0.00369 -0.00132 -0.00728 0.00651 -0.03310 157 2S 0.00467 0.00259 0.01968 0.00127 0.05594 158 2PX -0.14207 -0.05073 -0.08146 0.00652 -0.12913 159 2PY 0.03945 0.00671 -0.00735 -0.00045 -0.05124 160 2PZ 0.22472 0.10370 0.05374 0.01245 -0.06506 161 3S 0.02812 0.00480 0.02110 -0.08791 0.40196 162 3PX -0.11560 -0.04311 -0.07907 0.01884 -0.20921 163 3PY 0.03317 0.00511 0.01083 -0.02571 -0.12160 164 3PZ 0.19073 0.11558 0.07551 0.01771 -0.12009 165 4XX -0.00124 -0.00667 -0.01080 0.00833 -0.00966 166 4YY -0.00383 0.00023 0.00004 0.00597 -0.00451 167 4ZZ 0.00025 0.00479 0.00728 0.00683 -0.00886 168 4XY 0.00622 0.00122 0.00267 -0.00440 0.00106 169 4XZ -0.00089 0.00134 -0.00178 0.00418 0.00518 170 4YZ -0.00385 0.00216 -0.00152 -0.00191 0.00123 171 21 O 1S -0.00342 0.00040 0.00731 0.00631 -0.03632 172 2S 0.00379 -0.00216 -0.01955 0.00177 0.06128 173 2PX -0.13490 -0.03001 0.09001 0.00617 -0.12996 174 2PY -0.03769 -0.00770 -0.00610 0.00063 0.05576 175 2PZ 0.21714 0.08790 -0.07468 0.01290 -0.06165 176 3S 0.02723 0.00018 -0.02110 -0.08645 0.43645 177 3PX -0.10996 -0.02366 0.08617 0.01895 -0.20710 178 3PY -0.03170 -0.00203 0.01135 0.02609 0.13035 179 3PZ 0.18458 0.09464 -0.09884 0.01833 -0.11504 180 4XX -0.00112 -0.00402 0.01201 0.00825 -0.01133 181 4YY -0.00385 0.00014 -0.00008 0.00601 -0.00476 182 4ZZ 0.00001 0.00295 -0.00814 0.00683 -0.00985 183 4XY -0.00597 -0.00055 0.00285 0.00441 -0.00109 184 4XZ -0.00099 0.00168 0.00146 0.00415 0.00471 185 4YZ 0.00357 -0.00245 -0.00100 0.00194 -0.00114 186 22 H 1S 0.09039 0.00819 -0.00080 -0.01888 0.01912 187 2S 0.16318 -0.00556 0.00104 -0.22291 -0.10075 188 23 H 1S -0.09745 -0.01738 0.00187 -0.01028 0.00724 189 2S -0.12396 -0.11510 0.01288 -0.31168 -0.22861 46 47 48 49 50 V V V V V Eigenvalues -- 0.11131 0.11802 0.13035 0.13756 0.14133 1 1 C 1S 0.01362 0.01373 0.02892 -0.02551 -0.03144 2 2S -0.03339 -0.02413 -0.04137 0.04354 0.04343 3 2PX -0.15517 -0.05010 -0.02618 0.17224 0.02370 4 2PY 0.06882 -0.05949 -0.08226 -0.03547 0.17893 5 2PZ 0.10686 0.00166 0.00877 -0.11778 -0.00466 6 3S -0.05542 -0.16312 -0.40955 0.32909 0.64612 7 3PX -0.14047 -0.08237 -0.05228 0.28048 0.07961 8 3PY 0.10508 -0.17258 -0.28748 -0.07142 0.54789 9 3PZ 0.25501 0.15852 0.04586 -0.11251 0.12660 10 4XX 0.01040 -0.00409 0.00172 -0.01313 -0.00731 11 4YY -0.00333 0.00930 0.00923 0.00377 -0.00050 12 4ZZ -0.00343 -0.00132 -0.00390 0.00175 0.00208 13 4XY -0.00586 -0.00199 0.00089 0.01137 -0.00393 14 4XZ 0.00674 -0.00435 0.00026 -0.00230 0.00299 15 4YZ 0.00414 -0.00266 -0.00220 -0.00271 0.00403 16 2 C 1S -0.02783 -0.00633 0.00219 -0.03573 -0.03851 17 2S 0.03205 -0.00982 -0.00542 0.03379 0.01592 18 2PX 0.00675 -0.00454 -0.00958 -0.00957 -0.02911 19 2PY 0.06826 0.02512 0.00398 -0.04815 0.05402 20 2PZ -0.01121 -0.10179 0.01435 -0.08286 -0.09499 21 3S 0.45410 0.25451 0.02104 0.61906 0.88988 22 3PX -0.05992 0.03058 -0.05772 -0.05197 -0.04322 23 3PY 0.15781 0.11587 0.07270 -0.21533 -0.08457 24 3PZ -0.04475 -0.27093 0.01118 -0.26451 -0.26236 25 4XX -0.01456 -0.00020 -0.00335 0.00758 -0.00300 26 4YY 0.00210 -0.00292 0.00048 -0.00986 0.00005 27 4ZZ 0.00601 0.00040 0.00433 -0.00587 -0.00538 28 4XY 0.00062 -0.00408 -0.00376 0.00047 0.00068 29 4XZ 0.00119 0.00531 0.00254 0.00210 -0.00093 30 4YZ 0.00233 0.00116 -0.00577 -0.00591 -0.00098 31 3 C 1S 0.02589 -0.00682 0.00166 0.03559 0.03819 32 2S -0.02972 -0.00928 -0.00484 -0.03382 -0.01538 33 2PX -0.01557 -0.00465 -0.00973 0.00808 0.03129 34 2PY 0.06583 -0.02642 -0.00322 -0.04809 0.05421 35 2PZ 0.01152 -0.10203 0.01315 0.08412 0.09298 36 3S -0.41962 0.26290 0.02976 -0.61465 -0.88570 37 3PX 0.03454 0.02880 -0.05901 0.04893 0.04931 38 3PY 0.14601 -0.11827 -0.06944 -0.21677 -0.08586 39 3PZ 0.04806 -0.27178 0.00767 0.26684 0.25771 40 4XX 0.01391 -0.00045 -0.00326 -0.00773 0.00298 41 4YY -0.00208 -0.00288 0.00038 0.00985 0.00003 42 4ZZ -0.00586 0.00049 0.00421 0.00600 0.00526 43 4XY 0.00025 0.00412 0.00375 0.00040 0.00085 44 4XZ -0.00066 0.00531 0.00256 -0.00200 0.00089 45 4YZ 0.00274 -0.00117 0.00588 -0.00584 -0.00104 46 4 C 1S -0.01395 0.01398 0.02848 0.02639 0.03195 47 2S 0.03397 -0.02473 -0.04064 -0.04467 -0.04406 48 2PX 0.15584 -0.05277 -0.02348 -0.17403 -0.02424 49 2PY 0.07265 0.05807 0.08298 -0.03482 0.17916 50 2PZ -0.11023 0.00337 0.00654 0.11918 0.00458 51 3S 0.05580 -0.16452 -0.40406 -0.34022 -0.65377 52 3PX 0.14786 -0.08524 -0.04863 -0.28406 -0.08234 53 3PY 0.11550 0.17065 0.28965 -0.06766 0.55040 54 3PZ -0.25998 0.16238 0.04263 0.11611 -0.12711 55 4XX -0.01021 -0.00395 0.00153 0.01318 0.00741 56 4YY 0.00341 0.00925 0.00926 -0.00349 0.00047 57 4ZZ 0.00305 -0.00137 -0.00388 -0.00177 -0.00196 58 4XY -0.00624 0.00196 -0.00116 0.01150 -0.00384 59 4XZ -0.00671 -0.00429 0.00020 0.00218 -0.00295 60 4YZ 0.00467 0.00252 0.00225 -0.00265 0.00394 61 5 C 1S -0.01577 0.03478 0.01827 0.00858 0.00650 62 2S 0.03203 -0.05533 -0.00068 -0.02371 -0.00141 63 2PX -0.15854 -0.07475 0.02509 0.20281 -0.01098 64 2PY 0.01039 0.08232 0.05200 -0.00611 0.05376 65 2PZ 0.04488 -0.12797 -0.07522 -0.06253 -0.05833 66 3S 0.19362 -0.68183 -0.33804 -0.01805 -0.26164 67 3PX -0.27442 -0.07996 -0.04306 0.33115 -0.06648 68 3PY -0.04316 0.25943 0.06195 -0.03773 -0.11584 69 3PZ 0.10111 -0.25691 -0.13836 -0.17540 -0.19276 70 4XX -0.00350 0.00262 -0.00250 0.00306 0.00419 71 4YY -0.00623 -0.00208 0.00314 0.00373 -0.00925 72 4ZZ 0.00795 0.00038 0.00820 -0.00547 0.00489 73 4XY 0.00526 -0.00182 -0.00123 -0.00699 -0.00053 74 4XZ -0.00415 0.00323 0.00413 0.00593 0.00091 75 4YZ -0.00373 -0.00936 -0.01142 0.00433 0.00110 76 6 C 1S 0.01734 0.03445 0.01843 -0.00813 -0.00673 77 2S -0.03510 -0.05468 -0.00107 0.02360 0.00154 78 2PX 0.15308 -0.07653 0.02884 -0.20204 0.01054 79 2PY 0.00934 -0.08310 -0.05188 -0.00831 0.05449 80 2PZ -0.04870 -0.12723 -0.07645 0.06117 0.05875 81 3S -0.21626 -0.67741 -0.33863 0.00964 0.26637 82 3PX 0.26756 -0.08213 -0.03714 -0.33057 0.06691 83 3PY -0.04988 -0.26024 -0.06220 -0.04127 -0.11276 84 3PZ -0.10941 -0.25449 -0.14181 0.17291 0.19404 85 4XX 0.00372 0.00254 -0.00244 -0.00302 -0.00420 86 4YY 0.00596 -0.00216 0.00324 -0.00371 0.00925 87 4ZZ -0.00768 0.00049 0.00807 0.00558 -0.00496 88 4XY 0.00565 0.00179 0.00134 -0.00704 -0.00062 89 4XZ 0.00406 0.00312 0.00418 -0.00577 -0.00106 90 4YZ -0.00331 0.00944 0.01137 0.00450 0.00108 91 7 H 1S -0.01143 0.03124 0.03265 0.02579 -0.00778 92 2S -0.09925 0.36063 0.57156 -0.05239 -0.92445 93 8 H 1S -0.05547 0.00289 -0.01302 0.02887 -0.00317 94 2S -0.36637 0.03951 -0.09250 -0.01817 -0.26302 95 9 H 1S 0.05193 0.00201 -0.01260 -0.02949 0.00377 96 2S 0.31685 0.03332 -0.09318 0.00841 0.27048 97 10 H 1S 0.01170 0.03104 0.03300 -0.02494 0.00778 98 2S 0.11042 0.35860 0.57135 0.06381 0.92976 99 11 H 1S 0.00057 0.02538 0.05733 0.00892 0.00498 100 2S -0.07259 0.84210 0.42901 0.01919 0.30282 101 12 H 1S 0.00096 0.02547 0.05743 -0.00785 -0.00537 102 2S 0.10421 0.84023 0.42995 -0.01029 -0.30754 103 13 C 1S -0.06381 -0.01534 -0.02386 0.01429 -0.03381 104 2S 0.12919 0.00686 0.06619 -0.02433 0.02588 105 2PX -0.00647 -0.07018 0.02201 0.23744 -0.06518 106 2PY 0.12566 0.05801 0.03212 0.02733 -0.02597 107 2PZ 0.07246 -0.10933 -0.01555 -0.12955 -0.13090 108 3S 0.57028 0.38190 0.26395 -0.12627 0.73673 109 3PX -0.04051 -0.12105 -0.00797 0.37818 -0.20138 110 3PY 0.25185 0.18410 0.12042 0.17487 -0.20979 111 3PZ -0.10447 -0.22465 -0.05652 -0.25180 -0.42969 112 4XX -0.01397 0.00215 -0.00372 0.00398 -0.00762 113 4YY 0.00123 -0.00398 0.00579 0.00616 -0.00907 114 4ZZ -0.00428 -0.00046 -0.00516 -0.00002 0.00386 115 4XY 0.00266 0.00825 0.00062 0.00965 -0.00349 116 4XZ -0.00600 0.00334 -0.00337 -0.00894 0.00012 117 4YZ -0.00079 0.00567 0.00031 -0.00251 -0.00655 118 14 C 1S 0.06308 -0.01645 -0.02365 -0.01489 0.03378 119 2S -0.12754 0.00894 0.06576 0.02589 -0.02602 120 2PX 0.01160 -0.07007 0.02686 -0.24014 0.06598 121 2PY 0.12537 -0.06088 -0.03313 0.02697 -0.02563 122 2PZ -0.06885 -0.10793 -0.01716 0.12883 0.13294 123 3S -0.56176 0.39244 0.26165 0.13260 -0.73654 124 3PX 0.05938 -0.12122 0.00037 -0.38459 0.20413 125 3PY 0.24646 -0.18993 -0.12532 0.17360 -0.20894 126 3PZ 0.11356 -0.22646 -0.05947 0.24914 0.43550 127 4XX 0.01352 0.00192 -0.00365 -0.00416 0.00758 128 4YY -0.00074 -0.00399 0.00592 -0.00613 0.00906 129 4ZZ 0.00459 -0.00053 -0.00521 -0.00002 -0.00376 130 4XY 0.00338 -0.00831 -0.00084 0.00932 -0.00349 131 4XZ 0.00519 0.00326 -0.00354 0.00904 -0.00018 132 4YZ -0.00022 -0.00564 -0.00034 -0.00248 -0.00635 133 15 H 1S -0.04662 -0.01881 -0.01741 -0.01584 0.02202 134 2S -0.58811 -0.56240 -0.28820 -0.21513 -0.57311 135 16 H 1S 0.04790 -0.01978 -0.01793 0.01535 -0.02145 136 2S 0.59740 -0.57329 -0.29184 0.20798 0.57914 137 17 H 1S 0.02397 -0.01393 0.02007 -0.01721 -0.01329 138 2S -0.21439 -0.43550 0.06629 -0.44749 -0.59463 139 18 H 1S -0.02226 -0.01349 0.01986 0.01759 0.01265 140 2S 0.21038 -0.43941 0.06004 0.45068 0.58408 141 19 C 1S 0.00059 0.04503 -0.09943 -0.00108 0.00000 142 2S -0.00104 -0.05418 0.17009 0.00192 -0.00012 143 2PX -0.00177 -0.08491 0.22854 0.00197 -0.00071 144 2PY 0.28170 -0.00330 -0.00277 0.24787 -0.20556 145 2PZ -0.00340 -0.16925 0.08304 -0.00050 0.00067 146 3S -0.01093 -0.83993 1.50666 0.01554 0.00023 147 3PX -0.00471 -0.25243 0.62321 0.00506 -0.00215 148 3PY 0.72411 -0.00879 -0.00640 0.59959 -0.51905 149 3PZ -0.00969 -0.45675 0.26531 -0.00029 0.00135 150 4XX -0.00004 0.00406 -0.01231 -0.00007 0.00003 151 4YY 0.00028 -0.00026 -0.00040 -0.00002 0.00000 152 4ZZ -0.00002 0.00707 -0.00901 -0.00012 0.00001 153 4XY 0.02102 -0.00020 -0.00012 0.00994 -0.01067 154 4XZ -0.00020 -0.00423 0.00505 -0.00002 -0.00001 155 4YZ 0.01064 -0.00009 -0.00021 0.01856 -0.00669 156 20 O 1S 0.05806 -0.00241 0.00757 0.04142 -0.03579 157 2S -0.09702 0.00386 0.00300 -0.04854 0.04596 158 2PX 0.01589 -0.04672 0.00184 -0.09912 0.04265 159 2PY 0.08551 -0.01637 0.00411 0.06662 -0.02370 160 2PZ -0.06686 0.01126 0.01238 0.00802 0.07413 161 3S -0.62841 0.01318 -0.09554 -0.53767 0.47677 162 3PX -0.03563 -0.03131 -0.03975 -0.12578 0.04155 163 3PY 0.16702 -0.01488 -0.01697 0.14637 -0.10734 164 3PZ -0.09522 0.05768 0.00632 -0.00267 0.12087 165 4XX 0.03031 -0.00424 0.01150 0.01464 -0.01452 166 4YY 0.00423 -0.00088 0.00858 0.01100 -0.00962 167 4ZZ 0.01745 -0.00079 0.00648 0.02680 -0.01312 168 4XY -0.00087 -0.00389 -0.00501 0.00018 0.00224 169 4XZ 0.00784 -0.00528 0.01193 0.00973 -0.00227 170 4YZ 0.00196 0.00076 -0.00037 -0.00003 -0.00093 171 21 O 1S -0.05604 -0.00127 0.00863 -0.04149 0.03624 172 2S 0.09363 0.00204 0.00165 0.04897 -0.04668 173 2PX -0.00993 -0.04686 -0.00005 0.09753 -0.04126 174 2PY 0.08260 0.01486 -0.00546 0.06631 -0.02458 175 2PZ 0.07090 0.00979 0.01211 -0.00947 -0.07378 176 3S 0.60346 0.00035 -0.10895 0.53835 -0.48257 177 3PX 0.04640 -0.03265 -0.04207 0.12224 -0.03896 178 3PY 0.15967 0.01164 0.01352 0.14656 -0.10981 179 3PZ 0.10292 0.05563 0.00576 0.00016 -0.12019 180 4XX -0.02982 -0.00365 0.01188 -0.01444 0.01459 181 4YY -0.00394 -0.00077 0.00884 -0.01087 0.00969 182 4ZZ -0.01686 -0.00042 0.00705 -0.02675 0.01328 183 4XY -0.00077 0.00388 0.00508 0.00026 0.00224 184 4XZ -0.00821 -0.00513 0.01210 -0.00953 0.00217 185 4YZ 0.00193 -0.00080 0.00035 -0.00005 -0.00086 186 22 H 1S -0.00026 0.02997 -0.06301 -0.00038 0.00000 187 2S 0.00655 0.49798 -1.40762 -0.01368 0.00259 188 23 H 1S -0.00003 0.02827 -0.04824 -0.00029 -0.00009 189 2S 0.01293 0.89951 -0.86956 -0.00713 -0.00109 51 52 53 54 55 V V V V V Eigenvalues -- 0.15274 0.16908 0.17031 0.17868 0.18295 1 1 C 1S -0.05222 0.02490 0.04350 0.04756 0.05098 2 2S 0.08166 -0.01541 -0.04659 -0.06198 -0.04618 3 2PX 0.01496 -0.01263 0.06727 0.07855 0.10239 4 2PY 0.04911 -0.14334 -0.06196 -0.01421 -0.01599 5 2PZ -0.01911 0.05048 -0.00087 0.03401 0.02781 6 3S 0.78807 -0.58750 -0.77599 -0.79639 -0.95965 7 3PX 0.05334 0.05888 0.16415 0.22986 0.31728 8 3PY 0.26321 -0.36752 -0.24881 -0.00573 0.02855 9 3PZ -0.04359 0.27944 -0.00477 0.08692 0.07981 10 4XX -0.00306 -0.00031 0.00220 0.01123 -0.00145 11 4YY 0.00165 0.00809 0.00490 -0.00571 0.00151 12 4ZZ -0.00803 -0.00194 0.00213 0.00398 0.01052 13 4XY 0.00474 0.00734 0.00352 0.00919 -0.00092 14 4XZ -0.00186 -0.00353 0.00211 -0.00066 0.00332 15 4YZ -0.00346 0.00890 -0.00104 0.00391 0.00007 16 2 C 1S 0.02415 -0.07081 -0.02236 -0.00810 -0.05904 17 2S -0.04087 0.07797 0.01166 0.00609 0.05053 18 2PX -0.15990 -0.00985 -0.06672 0.07815 -0.04296 19 2PY -0.01097 -0.11009 0.04460 0.00374 0.08383 20 2PZ 0.12999 -0.03581 0.08894 0.12126 0.00021 21 3S -0.32736 1.17334 0.45195 0.10161 1.11731 22 3PX -0.38123 0.00882 -0.11834 0.18452 0.11864 23 3PY -0.18000 -0.29604 0.20834 0.07143 0.36855 24 3PZ 0.32339 -0.15705 0.25819 0.44510 0.11340 25 4XX 0.00253 0.00138 -0.00119 -0.00751 0.00365 26 4YY -0.00623 -0.02027 -0.00130 0.00083 -0.00026 27 4ZZ 0.00685 0.00617 -0.00337 0.00520 -0.01656 28 4XY 0.00963 -0.00216 -0.00362 -0.00570 -0.00596 29 4XZ 0.00338 0.00266 -0.00357 -0.00805 -0.00977 30 4YZ -0.00218 -0.00244 -0.01132 -0.01304 -0.00423 31 3 C 1S 0.02437 0.07038 -0.02412 -0.00844 -0.05869 32 2S -0.04094 -0.07775 0.01347 0.00601 0.05000 33 2PX -0.15941 0.00943 -0.06662 0.07799 -0.04178 34 2PY 0.01205 -0.11084 -0.04158 -0.00278 -0.08358 35 2PZ 0.13113 0.03831 0.08790 0.12164 -0.00057 36 3S -0.33300 -1.16520 0.48187 0.11141 1.11261 37 3PX -0.37987 -0.00901 -0.11618 0.18633 0.12434 38 3PY 0.18129 -0.29933 -0.19928 -0.06508 -0.36726 39 3PZ 0.32709 0.16448 0.25464 0.44878 0.11045 40 4XX 0.00273 -0.00142 -0.00116 -0.00762 0.00365 41 4YY -0.00638 0.02020 -0.00175 0.00089 -0.00019 42 4ZZ 0.00686 -0.00617 -0.00328 0.00521 -0.01656 43 4XY -0.00958 -0.00219 0.00366 0.00564 0.00593 44 4XZ 0.00345 -0.00276 -0.00357 -0.00806 -0.00985 45 4YZ 0.00223 -0.00223 0.01137 0.01298 0.00418 46 4 C 1S -0.05215 -0.02402 0.04385 0.04731 0.05070 47 2S 0.08160 0.01444 -0.04661 -0.06102 -0.04583 48 2PX 0.01566 0.01496 0.06728 0.07857 0.10336 49 2PY -0.04646 -0.14230 0.06555 0.01380 0.01647 50 2PZ -0.01954 -0.05022 -0.00025 0.03430 0.02697 51 3S 0.78197 0.57198 -0.78674 -0.79660 -0.95629 52 3PX 0.05555 -0.05389 0.16615 0.23291 0.31888 53 3PY -0.25754 -0.36471 0.25821 0.00025 -0.02819 54 3PZ -0.04470 -0.27884 0.00083 0.08755 0.07880 55 4XX -0.00309 0.00033 0.00210 0.01137 -0.00157 56 4YY 0.00165 -0.00791 0.00507 -0.00579 0.00154 57 4ZZ -0.00807 0.00194 0.00208 0.00393 0.01055 58 4XY -0.00488 0.00728 -0.00372 -0.00917 0.00095 59 4XZ -0.00197 0.00353 0.00202 -0.00067 0.00329 60 4YZ 0.00348 0.00893 0.00083 -0.00396 -0.00006 61 5 C 1S 0.01759 -0.05047 -0.01124 -0.02651 -0.02306 62 2S -0.01258 0.06874 0.02352 -0.00907 0.05482 63 2PX 0.01733 0.04411 0.01101 0.00011 -0.03492 64 2PY 0.03362 -0.05850 -0.02786 -0.06476 -0.03576 65 2PZ 0.00732 0.08005 0.00418 0.08147 -0.02060 66 3S -0.32154 0.97074 0.23730 0.56935 0.32641 67 3PX 0.00555 0.16439 -0.02379 0.03569 -0.06782 68 3PY 0.19361 -0.02807 -0.16779 -0.21449 -0.14318 69 3PZ 0.00950 0.35659 0.00429 0.10150 -0.06893 70 4XX -0.00017 -0.00127 -0.00208 0.00216 -0.00312 71 4YY -0.00075 -0.00056 0.00187 -0.00440 0.00630 72 4ZZ 0.00610 -0.00313 0.00266 -0.01265 -0.00157 73 4XY -0.00009 -0.00175 -0.00554 -0.00533 -0.00713 74 4XZ 0.00698 -0.00050 -0.00091 -0.00237 -0.00395 75 4YZ 0.00468 -0.00107 -0.00645 0.00712 -0.00164 76 6 C 1S 0.01744 0.05020 -0.01240 -0.02702 -0.02300 77 2S -0.01247 -0.06830 0.02507 -0.00807 0.05494 78 2PX 0.01870 -0.04337 0.01202 0.00005 -0.03474 79 2PY -0.03270 -0.05819 0.02929 0.06514 0.03563 80 2PZ 0.00809 -0.07977 0.00576 0.08179 -0.02081 81 3S -0.31761 -0.96511 0.25967 0.57266 0.32431 82 3PX 0.00925 -0.16445 -0.02059 0.03721 -0.06765 83 3PY -0.19311 -0.02617 0.16858 0.21746 0.14405 84 3PZ 0.01313 -0.35665 0.01115 0.10668 -0.06874 85 4XX -0.00018 0.00126 -0.00216 0.00208 -0.00313 86 4YY -0.00065 0.00057 0.00192 -0.00449 0.00639 87 4ZZ 0.00599 0.00317 0.00257 -0.01265 -0.00158 88 4XY 0.00014 -0.00162 0.00557 0.00537 0.00709 89 4XZ 0.00698 0.00051 -0.00095 -0.00237 -0.00392 90 4YZ -0.00463 -0.00098 0.00646 -0.00710 0.00160 91 7 H 1S -0.00252 0.05755 0.03007 -0.00902 0.01219 92 2S -0.62144 0.79472 0.58681 0.30787 0.33760 93 8 H 1S -0.03360 -0.00432 -0.00470 -0.00685 0.03997 94 2S -0.51755 -0.27335 -0.47980 0.02320 -0.42346 95 9 H 1S -0.03321 0.00424 -0.00469 -0.00705 0.04028 96 2S -0.51379 0.26461 -0.48546 0.01963 -0.41556 97 10 H 1S -0.00222 -0.05697 0.03145 -0.00943 0.01209 98 2S -0.61075 -0.78440 0.60416 0.30013 0.33533 99 11 H 1S 0.01305 -0.02105 0.02133 -0.05420 -0.01812 100 2S 0.21049 -0.82999 -0.18045 -0.55983 -0.17130 101 12 H 1S 0.01288 0.02143 0.02082 -0.05437 -0.01808 102 2S 0.20380 0.82565 -0.19887 -0.56789 -0.17159 103 13 C 1S 0.00849 -0.02535 0.00938 -0.03441 0.04585 104 2S -0.00128 0.03214 -0.02051 0.03906 -0.07960 105 2PX -0.09650 -0.06255 -0.08953 0.02808 -0.08308 106 2PY 0.00660 -0.01650 -0.01571 0.05953 -0.10494 107 2PZ -0.12829 -0.08180 -0.11123 -0.07672 0.01283 108 3S -0.10027 0.37113 0.01221 0.64400 -0.72837 109 3PX -0.30850 -0.17816 -0.20785 0.05793 -0.21791 110 3PY -0.08287 0.06202 0.03800 0.30068 -0.32740 111 3PZ -0.32218 -0.28445 -0.23527 -0.16419 0.02889 112 4XX 0.00558 -0.00360 0.00474 -0.00491 0.00740 113 4YY -0.00605 -0.01017 -0.00163 0.00446 -0.00652 114 4ZZ -0.00304 0.00205 -0.00076 -0.00320 0.00017 115 4XY 0.00397 -0.00251 0.01133 -0.00427 0.00596 116 4XZ 0.00770 0.00062 0.00603 -0.00770 0.01293 117 4YZ 0.01817 -0.00440 0.00820 0.01006 0.00783 118 14 C 1S 0.00937 0.02537 0.00909 -0.03402 0.04591 119 2S -0.00250 -0.03217 -0.02027 0.03829 -0.07963 120 2PX -0.09403 0.06073 -0.09026 0.02839 -0.08286 121 2PY -0.00730 -0.01659 0.01563 -0.06056 0.10550 122 2PZ -0.12807 0.07940 -0.11324 -0.07529 0.01174 123 3S -0.11369 -0.36887 0.01662 0.63937 -0.72876 124 3PX -0.30229 0.17353 -0.20988 0.05988 -0.21879 125 3PY 0.07818 0.06170 -0.04200 -0.30054 0.32715 126 3PZ -0.31940 0.27889 -0.24165 -0.16116 0.02635 127 4XX 0.00574 0.00368 0.00471 -0.00491 0.00747 128 4YY -0.00600 0.01005 -0.00184 0.00454 -0.00654 129 4ZZ -0.00292 -0.00202 -0.00065 -0.00312 0.00026 130 4XY -0.00406 -0.00266 -0.01126 0.00424 -0.00590 131 4XZ 0.00767 -0.00046 0.00606 -0.00773 0.01291 132 4YZ -0.01822 -0.00463 -0.00812 -0.01016 -0.00781 133 15 H 1S -0.03962 0.00414 -0.03644 -0.05663 0.01708 134 2S -0.40533 -0.45659 -0.35189 -0.68379 0.57720 135 16 H 1S -0.03985 -0.00494 -0.03646 -0.05648 0.01693 136 2S -0.39769 0.44610 -0.36083 -0.67858 0.57571 137 17 H 1S 0.03494 0.01006 0.02129 0.06413 -0.03441 138 2S 0.74848 -0.41833 0.16261 0.49256 -0.49268 139 18 H 1S 0.03495 -0.00936 0.02153 0.06450 -0.03450 140 2S 0.75438 0.42398 0.15162 0.49528 -0.49518 141 19 C 1S 0.01837 0.00013 -0.01720 -0.02432 0.03806 142 2S -0.01430 -0.00018 0.03393 0.02868 -0.06176 143 2PX 0.11014 -0.00315 -0.29686 0.00556 0.21367 144 2PY -0.00180 -0.14333 0.00147 -0.00089 -0.00053 145 2PZ -0.03812 0.00342 0.22513 -0.28280 -0.09377 146 3S -0.25557 -0.00232 0.17265 0.17433 -0.40251 147 3PX 0.32221 -0.00824 -0.78950 -0.05810 0.62404 148 3PY -0.00447 -0.37805 0.00391 -0.00262 -0.00116 149 3PZ -0.07803 0.00837 0.54948 -0.80515 -0.19562 150 4XX -0.00238 0.00008 0.00887 -0.00850 0.00114 151 4YY -0.00250 -0.00009 -0.01025 -0.00455 -0.00249 152 4ZZ 0.00326 0.00000 -0.00071 0.00916 0.00704 153 4XY -0.00004 -0.00878 0.00007 -0.00004 0.00003 154 4XZ 0.00613 0.00002 -0.00247 -0.01309 0.01242 155 4YZ -0.00008 -0.00871 0.00010 0.00005 0.00000 156 20 O 1S -0.04161 -0.02290 -0.01087 0.03837 -0.04726 157 2S 0.05904 0.02242 0.02162 -0.06004 0.06198 158 2PX -0.10918 0.04635 -0.05106 -0.00509 -0.09977 159 2PY -0.07587 -0.03937 0.00259 0.08691 -0.09898 160 2PZ -0.02312 0.04040 -0.11026 0.05184 -0.03482 161 3S 0.55541 0.33324 0.11047 -0.50245 0.63773 162 3PX -0.21802 0.04642 -0.06474 -0.00553 -0.22129 163 3PY -0.19127 -0.09606 0.00991 0.19406 -0.19318 164 3PZ -0.04110 0.08469 -0.19972 0.12321 -0.04907 165 4XX -0.01130 -0.01345 -0.00887 0.01182 -0.01671 166 4YY -0.01018 -0.00653 0.00085 0.00696 -0.01149 167 4ZZ -0.01584 -0.01270 0.00010 0.01270 -0.02405 168 4XY -0.00003 0.00058 0.00216 -0.01164 0.00298 169 4XZ 0.00585 -0.00300 -0.00181 -0.00672 -0.00046 170 4YZ 0.00454 0.00103 -0.00582 0.00407 0.00651 171 21 O 1S -0.04108 0.02247 -0.01118 0.03849 -0.04720 172 2S 0.05852 -0.02168 0.02185 -0.06016 0.06178 173 2PX -0.11074 -0.04667 -0.05053 -0.00498 -0.10028 174 2PY 0.07533 -0.03882 -0.00220 -0.08651 0.09878 175 2PZ -0.02423 -0.04217 -0.10974 0.05194 -0.03529 176 3S 0.54747 -0.32814 0.11517 -0.50399 0.63736 177 3PX -0.21971 -0.04646 -0.06433 -0.00561 -0.22214 178 3PY 0.18932 -0.09449 -0.00925 -0.19400 0.19285 179 3PZ -0.04298 -0.08797 -0.19826 0.12350 -0.05000 180 4XX -0.01111 0.01323 -0.00911 0.01191 -0.01674 181 4YY -0.01001 0.00647 0.00082 0.00697 -0.01154 182 4ZZ -0.01549 0.01266 -0.00014 0.01274 -0.02397 183 4XY 0.00007 0.00048 -0.00216 0.01166 -0.00298 184 4XZ 0.00590 0.00300 -0.00186 -0.00677 -0.00045 185 4YZ -0.00456 0.00117 0.00579 -0.00403 -0.00657 186 22 H 1S 0.00356 0.00065 0.06230 -0.02213 -0.00962 187 2S -0.27728 0.01499 1.15980 -0.40028 -0.60762 188 23 H 1S 0.02208 -0.00024 -0.01599 0.04899 0.04328 189 2S 0.34793 -0.01110 -1.03634 0.89518 0.68995 56 57 58 59 60 V V V V V Eigenvalues -- 0.19834 0.20029 0.20790 0.23634 0.24506 1 1 C 1S 0.00790 -0.05945 -0.01995 0.03175 -0.00513 2 2S -0.02388 0.11226 0.02591 -0.03630 0.02666 3 2PX 0.00796 0.01095 -0.00640 0.14948 0.04413 4 2PY -0.08234 0.07640 0.04101 0.20683 -0.05845 5 2PZ -0.04867 0.01276 -0.00828 0.11836 -0.02699 6 3S -0.07197 0.58641 0.31828 -0.54650 -0.20158 7 3PX -0.24695 0.08312 0.10460 0.62015 0.03027 8 3PY -0.39777 0.66561 0.16820 0.98203 -0.19443 9 3PZ 0.02803 0.06418 0.09216 0.52997 -0.38846 10 4XX -0.00592 -0.00427 -0.00494 0.00472 0.00294 11 4YY 0.00032 0.00313 -0.00043 0.00013 -0.00612 12 4ZZ 0.00646 -0.01003 -0.00005 -0.00023 0.00160 13 4XY -0.00794 -0.00176 -0.00134 0.00555 -0.00932 14 4XZ 0.00400 -0.00787 -0.00011 0.00044 0.00311 15 4YZ -0.00376 0.00813 -0.00222 0.00313 -0.02037 16 2 C 1S 0.07736 0.04570 -0.00542 -0.04226 0.05184 17 2S -0.04727 -0.07950 -0.00524 0.03019 -0.05463 18 2PX 0.17704 0.01020 -0.03249 0.10537 -0.15143 19 2PY 0.02883 -0.05055 0.02077 0.03912 0.30245 20 2PZ -0.07752 0.00913 -0.02479 0.05738 -0.02031 21 3S -1.59210 -0.42038 0.18324 0.90209 -0.89213 22 3PX 0.49743 0.17961 0.00642 0.64983 -0.61348 23 3PY 0.46800 -0.31136 0.01481 0.20480 1.30202 24 3PZ -0.44666 0.11584 -0.05165 0.54409 -0.10865 25 4XX 0.00473 0.00398 0.00447 -0.01147 -0.00705 26 4YY 0.01077 0.00451 -0.00322 0.00179 0.02531 27 4ZZ 0.00275 0.00616 -0.00373 0.00259 -0.01153 28 4XY 0.00383 0.00071 0.00321 -0.00765 -0.00508 29 4XZ 0.00112 0.00508 0.00019 -0.02335 0.00513 30 4YZ -0.00379 0.00245 0.00578 -0.00925 -0.00345 31 3 C 1S -0.07751 -0.04593 -0.00481 -0.04269 -0.05150 32 2S 0.04754 0.07938 -0.00659 0.03080 0.05437 33 2PX -0.17695 -0.01084 -0.03204 0.10720 0.14982 34 2PY 0.02817 -0.05110 -0.02029 -0.03725 0.30370 35 2PZ 0.07711 -0.00863 -0.02481 0.05765 0.01867 36 3S 1.59410 0.42674 0.17977 0.90851 0.88408 37 3PX -0.49824 -0.17849 0.01088 0.65843 0.60505 38 3PY 0.46637 -0.31373 -0.00911 -0.19493 1.30739 39 3PZ 0.44331 -0.11222 -0.05000 0.54327 0.10115 40 4XX -0.00475 -0.00394 0.00457 -0.01159 0.00708 41 4YY -0.01071 -0.00457 -0.00319 0.00176 -0.02533 42 4ZZ -0.00280 -0.00623 -0.00368 0.00274 0.01157 43 4XY 0.00388 0.00068 -0.00322 0.00747 -0.00507 44 4XZ -0.00110 -0.00514 0.00027 -0.02344 -0.00497 45 4YZ -0.00382 0.00242 -0.00581 0.00915 -0.00349 46 4 C 1S -0.00791 0.05941 -0.02103 0.03210 0.00510 47 2S 0.02361 -0.11204 0.02760 -0.03665 -0.02654 48 2PX -0.00809 -0.01055 -0.00567 0.15024 -0.04532 49 2PY -0.08265 0.07592 -0.04315 -0.20626 -0.05794 50 2PZ 0.04931 -0.01297 -0.00836 0.11931 0.02596 51 3S 0.07450 -0.58712 0.33141 -0.55191 0.20166 52 3PX 0.24683 -0.08252 0.10906 0.62509 -0.03529 53 3PY -0.39653 0.66225 -0.18060 -0.97998 -0.19168 54 3PZ -0.02741 -0.06354 0.09412 0.53391 0.38364 55 4XX 0.00596 0.00429 -0.00506 0.00482 -0.00288 56 4YY -0.00034 -0.00316 -0.00041 0.00009 0.00597 57 4ZZ -0.00645 0.01003 -0.00021 -0.00018 -0.00148 58 4XY -0.00782 -0.00174 0.00134 -0.00560 -0.00932 59 4XZ -0.00400 0.00779 -0.00023 0.00047 -0.00300 60 4YZ -0.00380 0.00821 0.00209 -0.00325 -0.02030 61 5 C 1S 0.02025 -0.07780 0.01067 0.01554 0.00774 62 2S -0.03156 0.14954 -0.02223 -0.03199 -0.01207 63 2PX -0.03639 0.04025 -0.04455 -0.02608 0.11100 64 2PY -0.00457 -0.05251 0.02276 0.10815 -0.03912 65 2PZ 0.02829 0.08629 -0.02211 -0.10278 0.11491 66 3S -0.09469 0.75201 -0.26868 -0.49536 -0.21231 67 3PX -0.13320 0.33086 -0.03896 -0.23931 0.30575 68 3PY 0.02920 -0.43998 0.15660 0.38457 -0.26406 69 3PZ -0.07625 0.70415 -0.04001 -0.42847 0.55449 70 4XX 0.00289 0.00128 0.00164 0.00304 0.00365 71 4YY 0.00780 -0.01388 -0.00143 0.00840 0.00383 72 4ZZ 0.00129 -0.00346 -0.00233 -0.01482 -0.00769 73 4XY 0.00190 -0.00350 -0.00014 -0.00634 -0.00480 74 4XZ 0.00239 0.00031 -0.00150 -0.00690 0.00360 75 4YZ 0.00183 -0.00671 0.00089 0.00737 -0.00496 76 6 C 1S -0.02017 0.07781 0.00959 0.01544 -0.00794 77 2S 0.03202 -0.14991 -0.02013 -0.03180 0.01209 78 2PX 0.03624 -0.04078 -0.04325 -0.02608 -0.11057 79 2PY -0.00453 -0.05284 -0.02250 -0.10854 -0.03902 80 2PZ -0.02855 -0.08614 -0.02137 -0.10293 -0.11481 81 3S 0.09241 -0.75242 -0.25867 -0.49347 0.21880 82 3PX 0.13351 -0.32950 -0.03235 -0.23847 -0.30354 83 3PY 0.02929 -0.44364 -0.15006 -0.38840 -0.26318 84 3PZ 0.07618 -0.70387 -0.03186 -0.42846 -0.55417 85 4XX -0.00292 -0.00123 0.00163 0.00295 -0.00358 86 4YY -0.00771 0.01380 -0.00166 0.00843 -0.00396 87 4ZZ -0.00121 0.00340 -0.00234 -0.01475 0.00768 88 4XY 0.00192 -0.00356 0.00023 0.00628 -0.00485 89 4XZ -0.00237 -0.00032 -0.00146 -0.00690 -0.00349 90 4YZ 0.00186 -0.00679 -0.00081 -0.00745 -0.00488 91 7 H 1S -0.00065 -0.03568 -0.00973 -0.01431 -0.04352 92 2S 0.46309 -0.97759 -0.32314 -0.92014 0.13883 93 8 H 1S 0.01258 0.01593 0.01341 0.03855 -0.04687 94 2S 1.12614 0.45948 -0.05686 0.15778 -0.78032 95 9 H 1S -0.01245 -0.01575 0.01387 0.03862 0.04651 96 2S -1.12598 -0.46328 -0.04814 0.16269 0.78108 97 10 H 1S 0.00071 0.03545 -0.01050 -0.01430 0.04348 98 2S -0.46365 0.97368 -0.34299 -0.91872 -0.13571 99 11 H 1S 0.00547 -0.04103 -0.00575 -0.02650 -0.00892 100 2S 0.14696 -1.32406 0.24506 0.81015 -0.69217 101 12 H 1S -0.00520 0.04066 -0.00612 -0.02642 0.00914 102 2S -0.14560 1.32477 0.22796 0.81163 0.68857 103 13 C 1S -0.04908 -0.00354 0.04386 -0.01275 0.00165 104 2S 0.05625 -0.01974 -0.09218 0.02894 0.00639 105 2PX 0.02923 0.02934 -0.07261 0.03324 0.02900 106 2PY -0.00802 -0.02499 -0.12296 0.02960 0.03037 107 2PZ -0.17576 -0.01713 -0.01146 0.02996 -0.03317 108 3S 0.88970 0.31909 -0.54025 0.11567 -0.11654 109 3PX -0.11853 -0.01276 -0.12806 -0.03115 0.14468 110 3PY -0.01852 -0.34695 -0.19014 0.01820 0.22926 111 3PZ -0.49410 -0.01973 -0.04617 0.01562 -0.06641 112 4XX -0.00414 0.00190 0.00122 -0.00486 -0.00223 113 4YY -0.01309 0.00047 0.00262 0.00137 0.00311 114 4ZZ 0.00025 -0.00236 0.00236 0.00064 0.00182 115 4XY 0.00137 0.00052 0.01536 -0.00785 -0.00043 116 4XZ -0.00136 -0.00121 0.00104 -0.00106 -0.00402 117 4YZ -0.00707 0.00074 0.01176 -0.00270 -0.00215 118 14 C 1S 0.04932 0.00409 0.04403 -0.01277 -0.00182 119 2S -0.05631 0.01841 -0.09249 0.02886 -0.00622 120 2PX -0.03047 -0.03067 -0.07152 0.03299 -0.02914 121 2PY -0.00735 -0.02308 0.12336 -0.02973 0.03018 122 2PZ 0.17722 0.01647 -0.01154 0.03044 0.03336 123 3S -0.89665 -0.32462 -0.53948 0.11694 0.11975 124 3PX 0.11617 0.00986 -0.12695 -0.03272 -0.14448 125 3PY -0.01294 -0.34572 0.19648 -0.01736 0.22834 126 3PZ 0.49639 0.01969 -0.04518 0.01609 0.06651 127 4XX 0.00413 -0.00193 0.00129 -0.00489 0.00220 128 4YY 0.01293 -0.00040 0.00266 0.00140 -0.00314 129 4ZZ -0.00012 0.00236 0.00241 0.00065 -0.00179 130 4XY 0.00126 0.00024 -0.01537 0.00788 -0.00044 131 4XZ 0.00146 0.00125 0.00109 -0.00108 0.00406 132 4YZ -0.00704 0.00052 -0.01180 0.00266 -0.00206 133 15 H 1S -0.01740 0.00157 -0.03471 0.00231 0.00166 134 2S -0.89980 0.04538 0.35484 -0.06425 -0.13767 135 16 H 1S 0.01782 -0.00251 -0.03464 0.00240 -0.00150 136 2S 0.90694 -0.04315 0.35997 -0.06368 0.13724 137 17 H 1S -0.00904 0.02892 -0.02319 0.06286 -0.04388 138 2S -0.11742 0.44607 -0.16340 0.07101 -0.23195 139 18 H 1S 0.00857 -0.02902 -0.02291 0.06325 0.04341 140 2S 0.11204 -0.44603 -0.15821 0.07108 0.23235 141 19 C 1S 0.00025 -0.00103 -0.13127 0.00039 0.00009 142 2S -0.00043 0.00166 0.21121 -0.00693 -0.00020 143 2PX 0.00063 -0.00096 -0.14678 -0.00878 0.00029 144 2PY -0.02393 0.01822 -0.00115 0.00067 -0.04697 145 2PZ 0.00086 -0.00250 -0.19334 0.10626 -0.00002 146 3S -0.00245 0.01324 1.77124 0.01638 -0.00103 147 3PX 0.00202 -0.00451 -0.65155 -0.06794 0.00061 148 3PY -0.02108 0.20934 -0.00674 0.00165 -0.22058 149 3PZ 0.00252 -0.00866 -0.74527 0.25743 0.00032 150 4XX 0.00001 0.00010 0.01491 -0.00281 -0.00001 151 4YY 0.00006 -0.00025 -0.03162 0.00612 0.00001 152 4ZZ -0.00005 0.00013 0.01369 -0.00573 0.00000 153 4XY -0.00075 0.00035 -0.00010 0.00002 -0.00414 154 4XZ 0.00008 -0.00021 -0.02453 0.00317 0.00002 155 4YZ 0.00480 0.00240 0.00004 0.00002 -0.00254 156 20 O 1S -0.00276 0.00394 0.03610 0.00283 -0.00289 157 2S 0.00591 0.00418 -0.03278 -0.02153 0.00477 158 2PX -0.00682 -0.03262 -0.18660 0.07080 0.03429 159 2PY 0.02546 0.02541 0.23187 -0.01986 -0.01814 160 2PZ 0.03825 -0.01371 -0.12411 -0.00783 0.04248 161 3S 0.04970 -0.09101 -0.57741 0.03313 0.03473 162 3PX -0.02069 -0.06810 -0.34685 0.08100 0.07443 163 3PY 0.00199 0.07224 0.50575 -0.03814 -0.05111 164 3PZ 0.07142 -0.04552 -0.23937 -0.00996 0.08873 165 4XX -0.00262 0.00442 0.01320 0.00106 -0.00328 166 4YY -0.00142 0.00010 0.01453 -0.00672 0.00177 167 4ZZ 0.00578 0.00689 0.01814 -0.00356 -0.00061 168 4XY 0.00355 0.00278 -0.00729 0.00200 -0.00189 169 4XZ 0.00436 0.00160 -0.01484 0.00322 -0.00031 170 4YZ 0.00218 0.00272 -0.00515 0.00044 -0.00206 171 21 O 1S 0.00230 -0.00329 0.03649 0.00276 0.00292 172 2S -0.00528 -0.00487 -0.03309 -0.02160 -0.00472 173 2PX 0.00692 0.02936 -0.18765 0.07153 -0.03395 174 2PY 0.02662 0.02169 -0.23320 0.02015 -0.01806 175 2PZ -0.03863 0.01193 -0.12371 -0.00804 -0.04215 176 3S -0.04289 0.08106 -0.58383 0.03489 -0.03566 177 3PX 0.02041 0.06217 -0.34909 0.08178 -0.07357 178 3PY 0.00448 0.06415 -0.50951 0.03871 -0.05107 179 3PZ -0.07234 0.04201 -0.23908 -0.01011 -0.08789 180 4XX 0.00252 -0.00422 0.01345 0.00101 0.00334 181 4YY 0.00127 0.00018 0.01462 -0.00679 -0.00176 182 4ZZ -0.00597 -0.00663 0.01839 -0.00366 0.00066 183 4XY 0.00344 0.00295 0.00713 -0.00195 -0.00190 184 4XZ -0.00433 -0.00187 -0.01483 0.00317 0.00030 185 4YZ 0.00215 0.00274 0.00507 -0.00044 -0.00205 186 22 H 1S -0.00005 0.00037 0.05686 -0.00690 -0.00007 187 2S 0.00000 -0.00461 -0.39740 0.16365 -0.00039 188 23 H 1S -0.00009 0.00055 0.04050 -0.03591 0.00000 189 2S -0.00107 0.00233 -0.14841 -0.34917 0.00099 61 62 63 64 65 V V V V V Eigenvalues -- 0.24807 0.29581 0.31052 0.32145 0.35634 1 1 C 1S -0.02298 0.04982 -0.05400 -0.01835 -0.01699 2 2S 0.03858 -0.03947 0.05439 0.01373 -0.04998 3 2PX -0.00372 -0.06598 -0.17679 -0.07083 0.01527 4 2PY -0.04559 0.12457 -0.05335 0.02048 -0.00967 5 2PZ -0.05209 -0.24242 -0.01990 0.01493 -0.02017 6 3S 0.50829 -1.29260 1.38528 0.42423 0.78114 7 3PX 0.01310 -0.34297 -0.72446 -0.05375 0.09846 8 3PY -0.15609 0.78712 -0.21931 -0.02066 -0.44806 9 3PZ -0.20642 -1.33766 -0.28269 0.01301 0.37928 10 4XX -0.00035 -0.00079 -0.00884 0.00638 0.01181 11 4YY 0.01232 -0.00252 0.01943 -0.00351 -0.00387 12 4ZZ -0.01349 0.01223 -0.01652 -0.00626 -0.01355 13 4XY 0.00811 -0.00380 -0.01052 0.01315 -0.00423 14 4XZ -0.00296 -0.00232 -0.00925 -0.00032 0.00370 15 4YZ -0.00488 -0.01838 -0.01547 -0.00232 0.00786 16 2 C 1S 0.02388 0.01272 0.02346 0.00772 0.00275 17 2S -0.01393 -0.01043 -0.01763 0.00139 0.02187 18 2PX -0.16093 -0.01401 -0.11840 0.06715 0.05680 19 2PY -0.11969 -0.06598 -0.13578 -0.06966 0.02757 20 2PZ 0.19360 -0.03108 -0.23454 0.00375 0.00518 21 3S -0.47085 -0.46439 -0.46091 -0.23097 -0.26940 22 3PX -0.79552 -0.12794 -0.55462 0.01970 0.00430 23 3PY -0.34623 -0.27903 -0.45134 -0.30437 0.19683 24 3PZ 0.66275 0.11537 -1.03976 -0.04162 -0.10897 25 4XX 0.00727 0.00047 -0.00115 -0.00993 -0.00984 26 4YY -0.00614 0.01019 -0.00792 -0.00297 0.00157 27 4ZZ 0.00649 -0.00989 0.01121 0.01253 0.00519 28 4XY -0.00486 0.02430 -0.00346 0.00304 -0.00087 29 4XZ 0.00451 -0.00462 0.01213 0.00569 0.00473 30 4YZ 0.00387 0.00385 -0.00407 0.00062 0.00102 31 3 C 1S -0.02367 0.01292 -0.02343 -0.00767 -0.00284 32 2S 0.01367 -0.01081 0.01747 -0.00166 -0.02195 33 2PX 0.16060 -0.01547 0.11898 -0.06702 -0.05696 34 2PY -0.11920 0.06611 -0.13491 -0.06926 0.02668 35 2PZ -0.19417 -0.03104 0.23450 -0.00341 -0.00524 36 3S 0.46616 -0.46639 0.46078 0.23108 0.27481 37 3PX 0.79442 -0.13366 0.55648 -0.01837 -0.00347 38 3PY -0.34300 0.27934 -0.44648 -0.30384 0.19456 39 3PZ -0.66480 0.11651 1.03903 0.04575 0.10797 40 4XX -0.00729 0.00069 0.00119 0.00986 0.00987 41 4YY 0.00611 0.00999 0.00783 0.00307 -0.00174 42 4ZZ -0.00643 -0.00988 -0.01116 -0.01255 -0.00508 43 4XY -0.00505 -0.02435 -0.00346 0.00292 -0.00070 44 4XZ -0.00451 -0.00455 -0.01208 -0.00581 -0.00477 45 4YZ 0.00373 -0.00389 -0.00425 0.00060 0.00104 46 4 C 1S 0.02299 0.04991 0.05393 0.01861 0.01663 47 2S -0.03836 -0.03882 -0.05413 -0.01423 0.05018 48 2PX 0.00320 -0.06642 0.17762 0.07102 -0.01551 49 2PY -0.04522 -0.12518 -0.05228 0.01998 -0.00888 50 2PZ 0.05151 -0.24275 0.01876 -0.01642 0.02248 51 3S -0.50878 -1.29817 -1.38463 -0.43203 -0.77175 52 3PX -0.01539 -0.34107 0.72659 0.05538 -0.09185 53 3PY -0.15483 -0.79346 -0.21381 -0.02698 -0.44273 54 3PZ 0.20378 -1.34370 0.27981 -0.01823 -0.36631 55 4XX 0.00041 -0.00086 0.00889 -0.00648 -0.01196 56 4YY -0.01230 -0.00243 -0.01949 0.00357 0.00381 57 4ZZ 0.01354 0.01226 0.01649 0.00625 0.01357 58 4XY 0.00823 0.00374 -0.01041 0.01327 -0.00446 59 4XZ 0.00292 -0.00239 0.00939 0.00026 -0.00373 60 4YZ -0.00476 0.01856 -0.01530 -0.00236 0.00782 61 5 C 1S 0.02079 -0.06182 0.04162 -0.00396 -0.02260 62 2S -0.02490 0.04545 -0.05202 0.01874 0.02162 63 2PX -0.01031 -0.02613 -0.06958 -0.04264 0.02259 64 2PY -0.06232 -0.06003 -0.16397 -0.01265 -0.03908 65 2PZ -0.07225 -0.17047 0.01459 -0.01752 -0.08667 66 3S -0.53220 1.78268 -1.27472 -0.02125 0.87381 67 3PX -0.12532 -0.18215 -0.27332 -0.07689 -0.06502 68 3PY -0.30495 -0.65640 -1.27438 -0.17303 0.19261 69 3PZ -0.32338 -1.09427 -0.16479 -0.07617 -0.71305 70 4XX 0.00009 0.00349 -0.00172 0.00070 -0.00784 71 4YY 0.01133 0.00676 0.01970 -0.00070 0.00906 72 4ZZ -0.00864 -0.02142 -0.01763 0.00204 0.00304 73 4XY 0.00050 -0.00762 -0.00184 0.00192 -0.00020 74 4XZ -0.00590 0.00318 -0.01458 -0.00690 0.01027 75 4YZ 0.00501 -0.03110 0.00182 -0.00087 0.00442 76 6 C 1S -0.02083 -0.06149 -0.04168 0.00370 0.02301 77 2S 0.02462 0.04529 0.05204 -0.01900 -0.02201 78 2PX 0.01080 -0.02690 0.07052 0.04245 -0.02253 79 2PY -0.06193 0.05940 -0.16333 -0.01265 -0.03906 80 2PZ 0.07218 -0.16895 -0.01439 0.01719 0.08751 81 3S 0.53465 1.77196 1.27756 0.03005 -0.88961 82 3PX 0.12677 -0.18756 0.27939 0.07610 0.06661 83 3PY -0.30290 0.65778 -1.27118 -0.16944 0.18736 84 3PZ 0.32306 -1.08528 0.16654 0.07053 0.72140 85 4XX -0.00007 0.00346 0.00179 -0.00067 0.00782 86 4YY -0.01140 0.00686 -0.01977 0.00075 -0.00916 87 4ZZ 0.00860 -0.02154 0.01762 -0.00224 -0.00291 88 4XY 0.00054 0.00760 -0.00165 0.00198 -0.00021 89 4XZ 0.00587 0.00290 0.01460 0.00681 -0.01024 90 4YZ 0.00511 0.03114 0.00207 -0.00072 0.00411 91 7 H 1S 0.05914 -0.02909 0.08602 -0.02167 -0.00288 92 2S 0.07835 -0.39671 -0.00518 -0.18954 0.15359 93 8 H 1S -0.01555 -0.03811 -0.01460 -0.02292 -0.03548 94 2S -0.71258 0.05543 0.12140 0.30163 0.09561 95 9 H 1S 0.01524 -0.03798 0.01491 0.02253 0.03607 96 2S 0.71352 0.05190 -0.12346 -0.30219 -0.09589 97 10 H 1S -0.05931 -0.02933 -0.08600 0.02149 0.00280 98 2S -0.07798 -0.39759 0.00667 0.18750 -0.15130 99 11 H 1S -0.02886 0.07568 -0.06731 -0.02445 0.01482 100 2S 0.29509 0.19020 -0.12867 -0.00784 0.29314 101 12 H 1S 0.02903 0.07554 0.06764 0.02442 -0.01557 102 2S -0.29520 0.18547 0.12710 0.00914 -0.29389 103 13 C 1S -0.04114 -0.00529 0.00214 0.04391 -0.09728 104 2S 0.07277 0.02635 0.00134 -0.01565 0.10887 105 2PX 0.04826 0.01025 -0.04700 0.11092 0.19921 106 2PY -0.01173 -0.02819 -0.01659 0.30256 -0.10522 107 2PZ -0.15659 -0.03026 0.10079 -0.00403 0.19426 108 3S 0.74324 0.10677 -0.02576 -1.47008 1.94010 109 3PX -0.10881 -0.03903 0.12429 0.44191 1.22408 110 3PY -0.15050 0.05997 -0.18628 1.93252 -1.04416 111 3PZ -0.54034 0.00989 0.27119 -0.06843 0.84976 112 4XX -0.00599 0.00123 0.00198 -0.00788 0.00132 113 4YY -0.00750 0.00758 0.00093 0.02981 -0.01713 114 4ZZ 0.00293 -0.00515 0.00202 -0.00642 0.01410 115 4XY 0.00018 -0.00855 0.00073 0.00550 -0.00061 116 4XZ -0.00584 0.00641 0.00316 -0.01077 -0.01461 117 4YZ -0.00469 0.00087 0.00087 -0.00398 0.00321 118 14 C 1S 0.04085 -0.00455 -0.00197 -0.04398 0.09728 119 2S -0.07250 0.02558 -0.00161 0.01505 -0.10940 120 2PX -0.04856 0.00988 0.04718 -0.11097 -0.19967 121 2PY -0.01228 0.02596 -0.01657 0.30244 -0.10563 122 2PZ 0.15732 -0.03116 -0.10089 0.00192 -0.19322 123 3S -0.73921 0.09084 0.02283 1.47500 -1.93888 124 3PX 0.10786 -0.04262 -0.12437 -0.43957 -1.22371 125 3PY -0.14944 -0.07290 -0.18599 1.93141 -1.04780 126 3PZ 0.54267 0.00640 -0.27122 0.05883 -0.84218 127 4XX 0.00601 0.00124 -0.00198 0.00798 -0.00128 128 4YY 0.00737 0.00783 -0.00088 -0.02993 0.01713 129 4ZZ -0.00286 -0.00530 -0.00202 0.00647 -0.01420 130 4XY 0.00020 0.00861 0.00082 0.00560 -0.00059 131 4XZ 0.00579 0.00644 -0.00317 0.01064 0.01461 132 4YZ -0.00469 -0.00089 0.00077 -0.00389 0.00314 133 15 H 1S -0.02635 -0.00801 0.02017 -0.02310 -0.03529 134 2S -0.80110 -0.15787 0.41987 -0.59226 0.69366 135 16 H 1S 0.02616 -0.00834 -0.02020 0.02312 0.03435 136 2S 0.79991 -0.16423 -0.41850 0.58783 -0.68833 137 17 H 1S 0.04882 -0.03527 -0.00205 0.04525 0.02467 138 2S 1.27641 0.15799 -0.60321 0.21544 -0.01788 139 18 H 1S -0.04888 -0.03552 0.00155 -0.04504 -0.02433 140 2S -1.27584 0.16074 0.60268 -0.21248 0.01562 141 19 C 1S 0.00007 -0.00230 0.00003 0.00006 -0.00001 142 2S -0.00021 -0.00834 -0.00012 -0.00024 -0.00015 143 2PX 0.00022 0.01424 0.00000 0.00033 0.00027 144 2PY -0.02039 -0.00049 -0.00505 0.03054 -0.27061 145 2PZ 0.00034 -0.02261 0.00013 0.00009 0.00106 146 3S -0.00069 0.02625 -0.00018 -0.00027 0.00106 147 3PX 0.00038 -0.01944 0.00004 0.00046 0.00005 148 3PY 0.02660 0.00069 0.06294 -0.93933 -0.21219 149 3PZ 0.00066 -0.03662 0.00028 0.00184 0.00104 150 4XX -0.00002 0.00094 -0.00003 0.00001 0.00002 151 4YY 0.00006 -0.00536 0.00001 0.00000 -0.00003 152 4ZZ -0.00005 -0.00121 0.00002 0.00000 0.00007 153 4XY 0.00046 -0.00001 -0.00016 -0.00271 -0.01132 154 4XZ 0.00001 -0.00273 0.00004 0.00004 0.00007 155 4YZ 0.00437 -0.00001 0.00216 -0.00573 -0.01450 156 20 O 1S -0.00286 0.00034 0.00280 0.00606 0.04327 157 2S -0.00815 -0.00132 0.01839 -0.03652 -0.04906 158 2PX 0.00180 -0.00379 -0.01243 0.14109 0.22474 159 2PY 0.03113 0.01907 0.01371 -0.07792 0.00193 160 2PZ 0.03477 -0.00615 -0.00419 0.11957 0.16825 161 3S 0.10588 -0.01842 -0.13684 0.07175 -0.87589 162 3PX -0.06367 0.00413 0.02888 0.34972 0.52450 163 3PY 0.01232 -0.00307 0.03415 -0.26974 0.19857 164 3PZ 0.04507 -0.00100 -0.01888 0.31092 0.31960 165 4XX -0.00225 -0.00231 0.00815 -0.00821 0.01740 166 4YY -0.00765 0.00240 0.00680 0.00804 0.00301 167 4ZZ 0.00145 -0.00019 0.00538 -0.00817 0.01757 168 4XY 0.00464 0.00139 0.00349 -0.02486 0.01227 169 4XZ 0.00616 0.00051 -0.00204 0.00528 -0.01321 170 4YZ 0.00389 0.00120 -0.00338 -0.01900 0.00906 171 21 O 1S 0.00290 0.00013 -0.00286 -0.00604 -0.04313 172 2S 0.00807 -0.00113 -0.01853 0.03667 0.04889 173 2PX -0.00114 -0.00441 0.01258 -0.14113 -0.22465 174 2PY 0.03135 -0.01870 0.01408 -0.07781 0.00150 175 2PZ -0.03461 -0.00650 0.00386 -0.11906 -0.16799 176 3S -0.10610 -0.01443 0.13830 -0.07362 0.87278 177 3PX 0.06496 0.00270 -0.02926 -0.34931 -0.52394 178 3PY 0.01276 0.00501 0.03442 -0.27050 0.19596 179 3PZ -0.04469 -0.00141 0.01837 -0.30862 -0.31985 180 4XX 0.00229 -0.00242 -0.00821 0.00821 -0.01739 181 4YY 0.00761 0.00239 -0.00689 -0.00817 -0.00294 182 4ZZ -0.00142 -0.00028 -0.00546 0.00842 -0.01757 183 4XY 0.00460 -0.00130 0.00352 -0.02487 0.01232 184 4XZ -0.00616 0.00060 0.00200 -0.00524 0.01306 185 4YZ 0.00385 -0.00112 -0.00343 -0.01894 0.00895 186 22 H 1S -0.00009 0.00781 -0.00006 -0.00003 -0.00004 187 2S 0.00010 -0.03027 0.00032 -0.00040 -0.00032 188 23 H 1S -0.00013 0.00062 0.00006 -0.00014 -0.00017 189 2S -0.00043 0.04560 -0.00027 0.00055 -0.00120 66 67 68 69 70 V V V V V Eigenvalues -- 0.42696 0.46033 0.47870 0.49123 0.50603 1 1 C 1S -0.07425 -0.04442 0.00581 -0.00841 -0.00570 2 2S 0.05326 0.00777 -0.10568 -0.03866 0.00526 3 2PX -0.07428 0.14599 -0.11043 -0.13407 -0.03598 4 2PY -0.11781 -0.07168 0.05279 0.05082 -0.02228 5 2PZ -0.15080 0.16921 -0.18497 0.01174 -0.27613 6 3S 2.02671 1.90586 -0.02212 0.34210 -0.14268 7 3PX -0.68194 0.61602 0.11818 0.28027 0.14727 8 3PY -1.69657 -0.87483 -0.01347 -0.30647 0.05251 9 3PZ -0.16087 2.00924 0.30881 0.06610 0.39451 10 4XX -0.00355 0.01242 -0.00278 -0.00153 0.02897 11 4YY -0.00482 0.00858 0.00891 -0.00631 -0.00386 12 4ZZ 0.01218 -0.02246 -0.01405 -0.00499 -0.02170 13 4XY -0.00467 0.00488 -0.00324 0.01293 0.01860 14 4XZ 0.00811 0.00899 -0.01123 0.01508 0.01049 15 4YZ 0.01783 0.01230 0.02437 0.02172 0.02865 16 2 C 1S 0.05071 0.00581 0.00040 -0.00315 -0.00066 17 2S 0.01886 0.00896 -0.06001 0.05251 0.00547 18 2PX -0.09909 0.10876 -0.06125 0.05715 0.15886 19 2PY -0.02564 0.17287 0.16135 0.13856 0.19256 20 2PZ -0.03207 0.05677 0.07199 0.15589 -0.04918 21 3S -1.64671 -0.09880 0.15489 -0.10966 0.09520 22 3PX -1.16487 0.37773 0.07371 -0.08484 -0.14485 23 3PY 0.30685 1.02409 -0.14365 -0.13151 -0.21849 24 3PZ -1.08718 -0.00213 -0.09555 -0.21485 0.05104 25 4XX 0.01326 -0.01873 0.02472 0.01535 -0.01026 26 4YY -0.00196 0.00625 -0.03369 -0.01475 -0.03434 27 4ZZ -0.00777 0.01177 0.00004 0.00034 0.04701 28 4XY -0.00250 -0.00905 -0.00661 -0.00516 0.02645 29 4XZ 0.02382 0.00407 0.00661 0.00522 0.03048 30 4YZ 0.00140 -0.00126 0.01468 0.01052 -0.00689 31 3 C 1S -0.05062 -0.00584 0.00030 -0.00327 -0.00068 32 2S -0.01899 -0.00871 -0.06019 0.05243 0.00632 33 2PX 0.09957 -0.10866 -0.06150 0.05794 0.16010 34 2PY -0.02595 0.17189 -0.15926 -0.13693 -0.19248 35 2PZ 0.03138 -0.05855 0.07184 0.15559 -0.04830 36 3S 1.64420 0.10171 0.15826 -0.10656 0.09091 37 3PX 1.16365 -0.38234 0.07122 -0.08557 -0.14650 38 3PY 0.31578 1.02144 0.15312 0.13568 0.21568 39 3PZ 1.08193 0.00271 -0.09337 -0.21218 0.04766 40 4XX -0.01334 0.01873 0.02490 0.01540 -0.01002 41 4YY 0.00176 -0.00651 -0.03382 -0.01480 -0.03445 42 4ZZ 0.00805 -0.01149 0.00001 0.00033 0.04694 43 4XY -0.00266 -0.00911 0.00678 0.00523 -0.02618 44 4XZ -0.02369 -0.00414 0.00655 0.00509 0.03063 45 4YZ 0.00116 -0.00090 -0.01456 -0.01049 0.00728 46 4 C 1S 0.07422 0.04430 0.00634 -0.00810 -0.00591 47 2S -0.05240 -0.00541 -0.10609 -0.04038 0.00669 48 2PX 0.07519 -0.14394 -0.11152 -0.13505 -0.03557 49 2PY -0.11606 -0.07073 -0.05435 -0.05222 0.02196 50 2PZ 0.15041 -0.16809 -0.18691 0.01177 -0.27431 51 3S -2.02713 -1.90263 -0.04216 0.33402 -0.13524 52 3PX 0.68879 -0.61019 0.11526 0.28031 0.14645 53 3PY -1.69067 -0.87857 0.00250 0.30113 -0.04579 54 3PZ 0.16074 -2.00333 0.29082 0.05572 0.39743 55 4XX 0.00368 -0.01248 -0.00290 -0.00132 0.02915 56 4YY 0.00480 -0.00848 0.00891 -0.00676 -0.00385 57 4ZZ -0.01216 0.02277 -0.01392 -0.00487 -0.02169 58 4XY -0.00486 0.00451 0.00330 -0.01288 -0.01847 59 4XZ -0.00806 -0.00889 -0.01125 0.01485 0.01098 60 4YZ 0.01790 0.01246 -0.02433 -0.02153 -0.02872 61 5 C 1S -0.09305 -0.03790 -0.00814 0.00987 0.00292 62 2S 0.01554 0.02145 -0.12766 0.31034 -0.19304 63 2PX -0.08741 -0.01382 -0.20252 0.11892 0.10836 64 2PY 0.17280 -0.18572 0.07215 0.24670 0.17947 65 2PZ -0.07479 -0.20255 0.14672 0.03258 0.16307 66 3S 3.63949 1.19808 0.18479 -0.44519 0.19065 67 3PX -0.49815 -0.27809 0.14224 -0.13761 -0.13015 68 3PY 2.51094 -1.46704 -0.18551 -0.35078 -0.27282 69 3PZ -1.29773 -2.15124 -0.17691 0.00520 -0.17168 70 4XX 0.00268 0.00372 0.00552 -0.01440 0.00332 71 4YY -0.01304 0.01431 -0.00389 0.07005 -0.00440 72 4ZZ 0.00787 -0.01539 -0.03598 0.01379 -0.03962 73 4XY 0.00247 0.00230 -0.01118 -0.00297 -0.00380 74 4XZ 0.00386 0.00486 -0.00884 0.01473 -0.01778 75 4YZ 0.00990 0.00517 -0.01925 -0.01457 -0.00927 76 6 C 1S 0.09306 0.03810 -0.00751 0.01029 0.00247 77 2S -0.01631 -0.02172 -0.12809 0.31014 -0.19320 78 2PX 0.08702 0.01618 -0.20179 0.12074 0.10845 79 2PY 0.17426 -0.18399 -0.07426 -0.24701 -0.17918 80 2PZ 0.07455 0.20200 0.14898 0.03374 0.16282 81 3S -3.63888 -1.20790 0.16536 -0.45915 0.20009 82 3PX 0.48790 0.28716 0.14508 -0.13741 -0.13251 83 3PY 2.51418 -1.46986 0.17859 0.34976 0.27227 84 3PZ 1.29436 2.15865 -0.15453 0.01754 -0.18059 85 4XX -0.00260 -0.00370 0.00535 -0.01439 0.00339 86 4YY 0.01282 -0.01454 -0.00384 0.07001 -0.00457 87 4ZZ -0.00785 0.01562 -0.03582 0.01389 -0.03980 88 4XY 0.00247 0.00224 0.01125 0.00258 0.00379 89 4XZ -0.00383 -0.00473 -0.00904 0.01453 -0.01792 90 4YZ 0.00981 0.00476 0.01919 0.01458 0.00915 91 7 H 1S -0.08405 0.04015 0.04980 0.00585 -0.03873 92 2S 0.66759 0.23086 -0.02088 0.09781 -0.02035 93 8 H 1S -0.04027 -0.05471 0.06854 0.05477 -0.13980 94 2S -0.29421 0.05759 -0.06411 0.00283 0.06554 95 9 H 1S 0.04046 0.05413 0.06912 0.05531 -0.14007 96 2S 0.29406 -0.05752 -0.06438 0.00358 0.06560 97 10 H 1S 0.08374 -0.04028 0.05015 0.00548 -0.03828 98 2S -0.66345 -0.22872 -0.02483 0.09582 -0.01876 99 11 H 1S -0.03966 -0.06058 -0.02310 0.11615 -0.04538 100 2S 1.00054 0.45672 -0.06765 0.00500 -0.01640 101 12 H 1S 0.03969 0.05945 -0.02240 0.11640 -0.04639 102 2S -1.00125 -0.45636 -0.07415 0.00090 -0.01362 103 13 C 1S 0.01781 0.02820 -0.00043 -0.01525 0.01379 104 2S -0.03558 -0.09470 -0.16736 0.01564 -0.07598 105 2PX -0.05796 -0.16510 0.06394 -0.11942 -0.12208 106 2PY 0.00637 -0.00017 0.26742 0.09003 -0.17725 107 2PZ 0.00117 -0.04826 0.07263 0.27217 -0.20460 108 3S -0.34284 -0.30761 0.04361 -0.06247 0.04710 109 3PX 0.09255 -0.10339 -0.09255 0.23080 0.10451 110 3PY 0.13650 0.06062 -0.33576 -0.13569 0.11655 111 3PZ -0.00218 -0.09897 -0.21970 -0.28020 0.29590 112 4XX 0.00294 -0.00674 0.00512 -0.00193 -0.01570 113 4YY 0.00175 0.00296 -0.06674 0.00253 0.00926 114 4ZZ -0.00459 0.00354 0.03014 -0.01653 0.01100 115 4XY 0.00348 0.00646 0.00091 0.00414 0.02191 116 4XZ 0.00199 0.00393 -0.02083 -0.01556 0.00808 117 4YZ 0.00114 0.00328 0.00116 0.01601 0.00005 118 14 C 1S -0.01773 -0.02799 -0.00063 -0.01517 0.01383 119 2S 0.03643 0.09758 -0.16492 0.01736 -0.07671 120 2PX 0.05848 0.16631 0.06560 -0.11868 -0.12292 121 2PY 0.00799 0.00473 -0.26815 -0.08961 0.17646 122 2PZ -0.00207 0.04601 0.07420 0.27209 -0.20435 123 3S 0.34217 0.30470 0.04227 -0.06806 0.04738 124 3PX -0.09544 0.10166 -0.09258 0.23028 0.10416 125 3PY 0.13566 0.05612 0.33379 0.13575 -0.11696 126 3PZ 0.00218 0.10326 -0.22386 -0.28443 0.29481 127 4XX -0.00314 0.00666 0.00522 -0.00200 -0.01581 128 4YY -0.00139 -0.00188 -0.06648 0.00264 0.00927 129 4ZZ 0.00459 -0.00392 0.03030 -0.01644 0.01099 130 4XY 0.00357 0.00669 -0.00102 -0.00418 -0.02187 131 4XZ -0.00175 -0.00336 -0.02087 -0.01535 0.00788 132 4YZ 0.00121 0.00367 -0.00054 -0.01600 -0.00018 133 15 H 1S 0.01163 0.05492 -0.03569 -0.14363 0.11839 134 2S 0.11985 0.07659 -0.08734 0.07417 0.14871 135 16 H 1S -0.01104 -0.05287 -0.03552 -0.14331 0.11834 136 2S -0.12055 -0.07629 -0.09173 0.07179 0.14897 137 17 H 1S -0.06229 0.05591 -0.03640 -0.04591 0.13835 138 2S -0.18435 -0.19063 -0.00753 -0.01445 -0.05929 139 18 H 1S 0.06182 -0.05425 -0.03665 -0.04604 0.13819 140 2S 0.18281 0.18956 -0.00464 -0.01304 -0.06081 141 19 C 1S 0.00001 -0.00004 0.00745 -0.00352 0.00642 142 2S 0.00016 0.00141 -0.33912 0.11888 0.09427 143 2PX 0.00017 -0.00079 0.39992 -0.39224 -0.03233 144 2PY 0.13699 0.25856 0.00191 0.00220 -0.00307 145 2PZ -0.00061 -0.00219 0.30011 -0.02379 -0.21988 146 3S -0.00072 -0.00376 0.88509 -0.32935 -0.31947 147 3PX -0.00018 0.00171 -0.87084 0.82237 0.27140 148 3PY -0.11515 -0.22039 -0.00190 -0.00412 0.00568 149 3PZ 0.00180 0.00439 -0.59622 -0.17340 0.62729 150 4XX 0.00005 0.00020 -0.01137 -0.03893 0.02420 151 4YY 0.00001 -0.00016 0.03925 -0.00838 -0.02097 152 4ZZ -0.00008 -0.00011 -0.01479 0.03833 -0.00275 153 4XY 0.00530 0.01077 0.00005 0.00013 -0.00011 154 4XZ -0.00001 -0.00001 -0.01147 0.01107 0.01910 155 4YZ 0.00906 0.00921 -0.00004 0.00024 -0.00008 156 20 O 1S -0.00359 -0.01168 0.00813 0.00708 -0.01309 157 2S 0.02409 0.01941 0.04494 -0.11810 0.02371 158 2PX -0.06488 -0.08793 0.07934 -0.04057 -0.02385 159 2PY 0.01709 0.01969 -0.10337 0.05262 -0.03913 160 2PZ -0.01184 -0.07428 0.01620 0.09253 -0.12049 161 3S 0.02302 0.22301 -0.44269 0.29685 0.15592 162 3PX -0.01792 -0.09376 -0.04782 -0.08824 0.03675 163 3PY -0.01693 -0.04060 0.31446 -0.05377 -0.12218 164 3PZ -0.00372 -0.05189 -0.00434 0.10381 -0.02472 165 4XX 0.00011 -0.00484 0.04472 -0.01984 -0.02677 166 4YY 0.01026 0.00701 -0.05803 -0.00878 0.02488 167 4ZZ 0.00434 -0.00687 0.04307 -0.04124 -0.01295 168 4XY -0.00850 -0.02261 0.02082 -0.01406 -0.01570 169 4XZ 0.00433 -0.00134 -0.01913 0.00776 -0.01627 170 4YZ -0.01054 -0.01847 0.02241 -0.00415 -0.01218 171 21 O 1S 0.00346 0.01145 0.00821 0.00705 -0.01308 172 2S -0.02404 -0.01939 0.04443 -0.11825 0.02309 173 2PX 0.06529 0.08764 0.08069 -0.03982 -0.02413 174 2PY 0.01730 0.01895 0.10370 -0.05125 0.03765 175 2PZ 0.01101 0.07313 0.01657 0.09292 -0.12084 176 3S -0.02024 -0.21789 -0.44253 0.29677 0.15986 177 3PX 0.01788 0.09436 -0.04747 -0.09029 0.03757 178 3PY -0.01543 -0.03669 -0.31433 0.05372 0.12279 179 3PZ 0.00284 0.05095 -0.00241 0.10274 -0.02451 180 4XX -0.00017 0.00438 0.04479 -0.01989 -0.02681 181 4YY -0.01024 -0.00651 -0.05841 -0.00900 0.02497 182 4ZZ -0.00447 0.00656 0.04319 -0.04133 -0.01320 183 4XY -0.00852 -0.02259 -0.02110 0.01378 0.01601 184 4XZ -0.00423 0.00171 -0.01899 0.00754 -0.01616 185 4YZ -0.01048 -0.01821 -0.02210 0.00366 0.01233 186 22 H 1S 0.00020 0.00042 0.06585 -0.19858 0.02906 187 2S 0.00040 0.00025 0.08768 -0.17242 -0.03418 188 23 H 1S -0.00022 -0.00048 0.00409 0.13559 -0.09171 189 2S -0.00076 -0.00063 -0.03844 0.21724 -0.15156 71 72 73 74 75 V V V V V Eigenvalues -- 0.52353 0.53488 0.53903 0.56498 0.57684 1 1 C 1S 0.00489 0.00270 -0.01810 0.02323 0.03711 2 2S 0.02224 -0.11887 0.02868 -0.08109 0.05626 3 2PX 0.11725 0.06243 -0.06953 -0.06868 -0.07263 4 2PY -0.01876 0.08307 -0.04364 0.23444 -0.01532 5 2PZ -0.08181 -0.03973 -0.04105 0.08245 0.08830 6 3S -0.22639 -0.05663 0.34571 0.39702 -0.07838 7 3PX -0.31545 0.02696 0.08089 0.15315 0.06823 8 3PY 0.11376 0.10040 -0.14257 -0.51127 0.30939 9 3PZ 0.21415 -0.09275 0.35544 -0.21295 -0.29494 10 4XX -0.00854 -0.01884 0.01008 -0.02228 -0.01212 11 4YY 0.02489 0.04486 -0.00599 0.03516 0.02360 12 4ZZ -0.00509 -0.04729 -0.00741 0.00615 0.03480 13 4XY -0.01428 -0.02040 0.01049 0.01776 0.04375 14 4XZ -0.01002 -0.02605 -0.00865 0.03847 0.03876 15 4YZ 0.01586 -0.01246 0.00406 -0.01138 -0.00965 16 2 C 1S 0.00122 0.00199 0.01191 -0.00535 -0.01296 17 2S -0.05650 -0.12651 -0.05797 0.11274 0.06305 18 2PX -0.17242 -0.12732 0.00507 0.26366 0.15974 19 2PY 0.08659 0.05801 0.04609 0.00677 0.45952 20 2PZ 0.03594 -0.31609 -0.02175 0.17685 0.03986 21 3S 0.05667 0.13292 0.04079 -0.23735 -0.35461 22 3PX 0.22955 0.11748 -0.07168 -0.36030 -0.15775 23 3PY -0.11863 -0.05980 0.07056 0.07435 -0.73169 24 3PZ -0.09461 0.39155 -0.05391 -0.20053 0.08024 25 4XX 0.03481 -0.03122 -0.00776 -0.00894 0.03213 26 4YY -0.02520 -0.02913 0.00283 0.02402 -0.07496 27 4ZZ -0.01591 0.03601 0.00497 -0.00927 0.02430 28 4XY -0.02213 0.00061 0.00021 -0.02397 0.00700 29 4XZ -0.01581 -0.01306 0.01594 0.00945 -0.01873 30 4YZ 0.01663 -0.03736 0.00144 -0.02917 -0.00518 31 3 C 1S 0.00126 0.00212 -0.01184 -0.00545 -0.01236 32 2S -0.05669 -0.12743 0.05567 0.11045 0.05464 33 2PX -0.17294 -0.12759 -0.00883 0.26115 0.16400 34 2PY -0.08693 -0.05994 0.04585 -0.00480 -0.46422 35 2PZ 0.03585 -0.31565 0.01705 0.17236 0.04028 36 3S 0.05736 0.13704 -0.03794 -0.22603 -0.32837 37 3PX 0.23067 0.11781 0.07534 -0.35249 -0.16927 38 3PY 0.11861 0.06312 0.07114 -0.07057 0.75927 39 3PZ -0.09532 0.39232 0.05966 -0.18900 0.08128 40 4XX 0.03463 -0.03152 0.00741 -0.00927 0.03032 41 4YY -0.02517 -0.02888 -0.00324 0.02425 -0.07422 42 4ZZ -0.01575 0.03612 -0.00458 -0.00937 0.02451 43 4XY 0.02240 -0.00070 0.00034 0.02378 -0.00731 44 4XZ -0.01594 -0.01275 -0.01639 0.00912 -0.01687 45 4YZ -0.01666 0.03745 0.00173 0.02905 0.00485 46 4 C 1S 0.00480 0.00268 0.01805 0.02325 0.03703 47 2S 0.02337 -0.11814 -0.03032 -0.08400 0.04954 48 2PX 0.11802 0.05980 0.07066 -0.06696 -0.09541 49 2PY 0.01964 -0.08238 -0.04410 -0.23364 0.00844 50 2PZ -0.08178 -0.03994 0.04146 0.08051 0.07787 51 3S -0.22776 -0.05764 -0.34583 0.38464 -0.09105 52 3PX -0.31773 0.03159 -0.07912 0.15077 0.09579 53 3PY -0.11616 -0.10389 -0.14556 0.49883 -0.31492 54 3PZ 0.21895 -0.09235 -0.35698 -0.21725 -0.31492 55 4XX -0.00872 -0.01880 -0.01050 -0.02170 -0.01059 56 4YY 0.02512 0.04506 0.00668 0.03431 0.02156 57 4ZZ -0.00512 -0.04729 0.00676 0.00540 0.03376 58 4XY 0.01413 0.02000 0.01091 -0.01727 -0.04467 59 4XZ -0.00993 -0.02634 0.00800 0.03770 0.03817 60 4YZ -0.01597 0.01216 0.00430 0.01152 0.01042 61 5 C 1S 0.00344 -0.00045 -0.00240 -0.01309 -0.01354 62 2S -0.00073 -0.20474 0.06135 0.09971 0.06290 63 2PX -0.05092 0.27260 0.09764 -0.29264 0.08215 64 2PY 0.04532 -0.14816 -0.06553 -0.19082 -0.17017 65 2PZ 0.06936 0.03302 -0.11403 -0.03783 -0.16093 66 3S 0.02352 0.25050 0.14155 -0.22967 0.14141 67 3PX 0.09145 -0.22750 -0.24281 0.19220 -0.11316 68 3PY -0.06581 0.19162 -0.07723 0.20095 0.22845 69 3PZ -0.10498 -0.12488 -0.29773 0.09561 -0.01385 70 4XX -0.00459 0.00295 -0.00312 0.00450 0.00772 71 4YY 0.00651 -0.04598 0.01548 -0.00577 -0.01374 72 4ZZ 0.00927 0.01258 0.00709 0.00251 0.00573 73 4XY -0.00230 0.00480 -0.00369 -0.02793 -0.00425 74 4XZ -0.00548 0.01660 -0.00253 -0.00482 0.01796 75 4YZ -0.01306 -0.04430 0.00280 -0.02383 -0.00693 76 6 C 1S 0.00330 -0.00030 0.00253 -0.01267 -0.01101 77 2S -0.00025 -0.20417 -0.06216 0.10159 0.06475 78 2PX -0.05107 0.27382 -0.09229 -0.29624 0.09494 79 2PY -0.04521 0.15003 -0.06472 0.19214 0.17648 80 2PZ 0.06889 0.03150 0.11419 -0.03830 -0.16516 81 3S 0.02413 0.24393 -0.14143 -0.24578 0.10917 82 3PX 0.09020 -0.22917 0.23929 0.19857 -0.11624 83 3PY 0.06849 -0.18969 -0.07804 -0.20157 -0.24125 84 3PZ -0.10757 -0.12253 0.29603 0.10714 0.02776 85 4XX -0.00456 0.00288 0.00307 0.00398 0.00599 86 4YY 0.00658 -0.04576 -0.01578 -0.00480 -0.01168 87 4ZZ 0.00920 0.01262 -0.00659 0.00251 0.00792 88 4XY 0.00223 -0.00440 -0.00374 0.02795 0.00480 89 4XZ -0.00551 0.01623 0.00296 -0.00478 0.01789 90 4YZ 0.01302 0.04444 0.00355 0.02384 0.00680 91 7 H 1S 0.05927 0.19258 -0.04856 0.22281 0.18881 92 2S -0.03769 -0.21571 0.03218 0.09134 -0.15115 93 8 H 1S 0.14843 -0.06444 -0.03453 0.00022 0.08184 94 2S -0.09316 0.01613 0.00631 -0.02779 -0.03506 95 9 H 1S 0.14852 -0.06549 0.03487 -0.00009 0.07897 96 2S -0.09347 0.01700 -0.00665 -0.02628 -0.02518 97 10 H 1S 0.05926 0.19212 0.05089 0.22009 0.18523 98 2S -0.03870 -0.21723 -0.03518 0.08767 -0.15504 99 11 H 1S 0.03645 0.16281 0.03752 0.08843 0.00633 100 2S -0.02672 -0.09468 0.18152 -0.04203 0.04352 101 12 H 1S 0.03626 0.16342 -0.03393 0.08996 0.01402 102 2S -0.02597 -0.09462 -0.18237 -0.04491 0.03104 103 13 C 1S -0.02069 -0.01247 0.04864 -0.00141 0.01306 104 2S 0.09053 -0.11297 -0.15221 -0.01368 0.28572 105 2PX 0.40412 -0.07409 -0.10467 -0.25232 0.17536 106 2PY 0.13660 0.20738 0.06180 0.14387 -0.11668 107 2PZ -0.03013 0.08877 -0.14245 -0.03111 0.05892 108 3S -0.14832 0.02055 -0.79387 -0.23465 -0.36198 109 3PX -0.44855 0.19942 -0.19821 0.45798 -0.39521 110 3PY -0.23246 -0.37424 0.63235 -0.37735 0.22676 111 3PZ 0.13922 0.01817 -0.10081 0.07695 -0.14984 112 4XX -0.02083 0.00359 0.00623 -0.01440 -0.01387 113 4YY 0.00551 -0.03854 -0.00053 -0.01624 0.05483 114 4ZZ -0.00595 0.00735 -0.00014 0.03424 -0.00460 115 4XY -0.03302 0.01748 -0.01485 0.04401 -0.02292 116 4XZ -0.01466 -0.01835 0.01841 -0.00821 0.02760 117 4YZ -0.03292 0.00387 -0.01039 -0.01716 -0.03274 118 14 C 1S -0.02054 -0.01182 -0.04880 -0.00195 0.01147 119 2S 0.08857 -0.11337 0.15109 -0.01287 0.27667 120 2PX 0.40386 -0.07577 0.10548 -0.24913 0.14244 121 2PY -0.13506 -0.20731 0.05998 -0.13981 0.15029 122 2PZ -0.03008 0.08623 0.14489 -0.03373 0.04291 123 3S -0.14764 0.00597 0.79492 -0.23092 -0.32973 124 3PX -0.45299 0.19819 0.19952 0.45549 -0.30637 125 3PY 0.22713 0.36428 0.63585 0.37448 -0.24718 126 3PZ 0.14065 0.01570 0.09512 0.08149 -0.12869 127 4XX -0.02051 0.00390 -0.00597 -0.01449 -0.01089 128 4YY 0.00521 -0.03853 0.00002 -0.01671 0.05001 129 4ZZ -0.00616 0.00753 0.00000 0.03404 -0.00318 130 4XY 0.03290 -0.01745 -0.01495 -0.04426 0.02266 131 4XZ -0.01482 -0.01799 -0.01852 -0.00803 0.02837 132 4YZ 0.03277 -0.00340 -0.01058 0.01748 0.03153 133 15 H 1S 0.06981 -0.03162 0.06913 0.06929 0.11527 134 2S 0.05614 0.17028 -0.25280 0.17101 -0.16598 135 16 H 1S 0.06998 -0.03048 -0.07038 0.06853 0.10741 136 2S 0.05569 0.16486 0.25192 0.16945 -0.16139 137 17 H 1S -0.06947 0.22365 0.02062 0.00853 0.05439 138 2S -0.00305 -0.08814 -0.02081 0.00450 0.08437 139 18 H 1S -0.06918 0.22432 -0.01816 0.00937 0.05640 140 2S -0.00369 -0.08745 0.02014 0.00620 0.09212 141 19 C 1S -0.02672 0.00072 -0.00005 -0.00586 0.00143 142 2S 0.24715 0.00986 0.00006 0.10348 -0.03691 143 2PX -0.23962 -0.12017 -0.00133 -0.05800 0.12929 144 2PY -0.00164 0.00582 -0.83006 -0.00350 -0.01127 145 2PZ -0.46166 -0.01658 0.00316 -0.27918 0.10928 146 3S -0.43187 0.01593 0.00082 -0.13505 0.04980 147 3PX 0.36886 0.33366 0.00185 0.32318 -0.53828 148 3PY 0.00231 -0.01038 1.42949 0.00736 0.01855 149 3PZ 0.89632 -0.07129 -0.00903 0.89472 -0.45704 150 4XX 0.02040 -0.00903 -0.00025 0.02949 -0.01395 151 4YY -0.03699 -0.00814 -0.00022 -0.02472 0.01625 152 4ZZ -0.02890 0.01430 0.00048 -0.02153 0.00716 153 4XY -0.00010 0.00043 -0.06129 -0.00016 0.00041 154 4XZ -0.01147 0.00382 0.00003 0.01718 -0.02641 155 4YZ -0.00006 0.00041 -0.05510 -0.00022 -0.00028 156 20 O 1S 0.00525 0.00815 -0.01176 -0.00359 -0.00416 157 2S -0.18979 0.00090 0.08915 -0.01423 0.04026 158 2PX 0.09663 -0.05590 -0.00802 -0.01468 0.05711 159 2PY 0.23641 0.05333 -0.27269 0.04682 0.01501 160 2PZ -0.04544 0.06235 -0.02641 -0.09075 0.04134 161 3S 0.73310 -0.08419 -0.41445 0.16990 0.01018 162 3PX 0.00413 0.02110 -0.24462 0.01403 -0.08341 163 3PY -0.23375 0.07539 0.05391 -0.04666 -0.02439 164 3PZ -0.10681 0.03040 -0.17894 0.00248 -0.07920 165 4XX -0.03322 0.01145 -0.01183 -0.01269 0.03029 166 4YY 0.00422 0.00624 -0.00525 0.01050 -0.00040 167 4ZZ -0.05985 0.01168 0.00722 -0.00883 0.00072 168 4XY 0.00658 -0.00441 0.04308 -0.01345 0.01751 169 4XZ 0.05726 -0.00028 -0.05275 -0.00957 0.01986 170 4YZ -0.00910 -0.00303 0.04800 -0.02080 0.01123 171 21 O 1S 0.00519 0.00799 0.01197 -0.00345 -0.00404 172 2S -0.18942 0.00225 -0.08906 -0.01515 0.03542 173 2PX 0.09572 -0.05615 0.00678 -0.01469 0.05009 174 2PY -0.23674 -0.04941 -0.27345 -0.04890 -0.01093 175 2PZ -0.04519 0.06225 0.02980 -0.09074 0.03272 176 3S 0.73309 -0.09055 0.41137 0.17209 -0.01006 177 3PX 0.00428 0.01759 0.24415 0.01719 -0.07264 178 3PY 0.23376 -0.07591 0.05266 0.04740 0.02024 179 3PZ -0.10826 0.02830 0.17949 0.00337 -0.06335 180 4XX -0.03333 0.01120 0.01218 -0.01303 0.02461 181 4YY 0.00451 0.00622 0.00564 0.01082 -0.00059 182 4ZZ -0.05993 0.01187 -0.00729 -0.00890 -0.00064 183 4XY -0.00624 0.00380 0.04332 0.01376 -0.01454 184 4XZ 0.05715 -0.00104 0.05269 -0.00936 0.01530 185 4YZ 0.00887 0.00236 0.04789 0.02083 -0.00890 186 22 H 1S 0.01241 -0.07991 -0.00086 0.01218 0.06824 187 2S 0.01286 -0.15329 -0.00127 -0.07853 0.22238 188 23 H 1S -0.15468 0.04642 0.00163 -0.20670 0.14367 189 2S -0.18528 0.07358 0.00254 -0.33965 0.13978 76 77 78 79 80 V V V V V Eigenvalues -- 0.57969 0.58314 0.60373 0.61188 0.64431 1 1 C 1S -0.00833 -0.00075 0.02333 -0.00174 -0.02803 2 2S 0.06966 -0.06456 -0.16682 -0.09070 0.14127 3 2PX 0.30666 0.05396 -0.11182 0.29338 -0.01113 4 2PY -0.13674 -0.07251 0.00056 0.15764 -0.11447 5 2PZ 0.05179 -0.33985 -0.14315 -0.14351 0.35871 6 3S 0.00027 -0.97377 0.27340 0.51158 -0.43423 7 3PX -0.35643 -0.15034 0.24372 -0.30921 0.04625 8 3PY 0.09251 0.74845 0.16834 -0.79638 0.27993 9 3PZ 0.50325 0.29176 0.10740 0.26196 -0.10894 10 4XX -0.00371 0.03176 0.01019 -0.00807 0.01196 11 4YY 0.00875 -0.02693 -0.04348 0.00949 -0.03023 12 4ZZ -0.00432 -0.03929 0.04021 -0.00280 -0.00403 13 4XY -0.02453 -0.04141 -0.02131 -0.01663 -0.00798 14 4XZ -0.00859 -0.03843 0.02871 0.04613 -0.05034 15 4YZ 0.00771 -0.01193 -0.01307 0.01502 0.00315 16 2 C 1S -0.00312 0.00374 -0.00917 -0.00248 -0.00061 17 2S 0.03108 -0.18374 0.01687 0.09928 -0.11370 18 2PX -0.12578 -0.24810 0.03959 0.19921 -0.22740 19 2PY -0.06302 0.02664 0.07466 -0.14812 -0.02569 20 2PZ -0.08062 -0.24735 0.09185 0.20780 -0.18628 21 3S -0.04244 0.83030 0.13831 -0.03853 0.28575 22 3PX 0.33212 0.61621 -0.07214 -0.45773 0.71090 23 3PY 0.33054 -0.39270 -0.05530 0.41840 -0.07693 24 3PZ 0.14273 0.64203 -0.10905 -0.48625 0.55237 25 4XX 0.01579 -0.01863 0.01260 -0.01096 -0.01272 26 4YY -0.00550 0.00089 0.00544 0.05639 -0.00763 27 4ZZ 0.00044 0.01314 -0.01622 -0.02086 0.00550 28 4XY -0.00927 0.00771 0.02360 -0.02721 -0.00505 29 4XZ -0.01951 0.00402 0.00377 0.01940 -0.02212 30 4YZ -0.00504 0.00732 0.02809 -0.02456 -0.00097 31 3 C 1S 0.00413 -0.00412 -0.00909 -0.00292 0.00043 32 2S -0.03480 0.18453 0.01635 0.10299 0.11589 33 2PX 0.11466 0.25240 0.04063 0.19915 0.23426 34 2PY -0.02415 0.01451 -0.07477 0.15431 -0.02445 35 2PZ 0.07906 0.24736 0.09299 0.20671 0.19091 36 3S 0.06691 -0.83807 0.14108 -0.05503 -0.29199 37 3PX -0.32407 -0.61771 -0.07587 -0.45685 -0.72662 38 3PY 0.26607 -0.37410 0.05745 -0.43487 -0.08479 39 3PZ -0.15327 -0.63328 -0.10981 -0.48526 -0.56195 40 4XX -0.01824 0.01963 0.01282 -0.01074 0.01266 41 4YY 0.01174 -0.00313 0.00527 0.05610 0.00822 42 4ZZ -0.00262 -0.01265 -0.01623 -0.02101 -0.00586 43 4XY -0.00845 0.00778 -0.02375 0.02733 -0.00393 44 4XZ 0.02116 -0.00483 0.00421 0.01836 0.02224 45 4YZ -0.00493 0.00728 -0.02820 0.02459 0.00029 46 4 C 1S 0.00514 0.00202 0.02362 -0.00216 0.02815 47 2S -0.07393 0.06238 -0.16794 -0.08830 -0.14488 48 2PX -0.29647 -0.06262 -0.11465 0.29555 0.01675 49 2PY -0.14028 -0.07308 -0.00283 -0.15612 -0.11983 50 2PZ -0.05775 0.34645 -0.14751 -0.12878 -0.35589 51 3S 0.01370 0.97638 0.27138 0.52212 0.44966 52 3PX 0.34797 0.16031 0.24913 -0.31569 -0.05495 53 3PY 0.12793 0.73480 -0.16740 0.80230 0.29733 54 3PZ -0.48222 -0.30741 0.10516 0.25320 0.10325 55 4XX 0.00485 -0.03183 0.01003 -0.00849 -0.01212 56 4YY -0.01050 0.02720 -0.04315 0.00938 0.03074 57 4ZZ 0.00139 0.04003 0.04027 -0.00233 0.00339 58 4XY -0.02096 -0.04286 0.02157 0.01630 -0.00816 59 4XZ 0.00555 0.03905 0.02881 0.04579 0.05129 60 4YZ 0.00650 -0.01116 0.01361 -0.01520 0.00274 61 5 C 1S -0.02773 0.03919 -0.03136 0.00046 -0.05811 62 2S 0.03743 0.12151 -0.25211 0.02139 0.16529 63 2PX -0.22875 -0.17512 0.22234 0.20130 0.01350 64 2PY -0.00974 -0.30408 -0.17497 0.06279 0.18071 65 2PZ 0.00872 -0.04030 -0.31800 -0.09381 -0.16035 66 3S 0.27272 -0.81470 0.31316 -0.31215 -0.27553 67 3PX 0.08624 0.22359 -0.23496 -0.14587 -0.12815 68 3PY -0.18188 0.15617 0.18630 -0.16899 -0.32300 69 3PZ -0.49346 0.57317 0.37962 0.35018 -0.00501 70 4XX 0.01536 -0.03258 0.02266 -0.01588 0.03904 71 4YY -0.00265 0.07515 -0.04755 0.01609 -0.04971 72 4ZZ -0.02705 0.01671 -0.06682 -0.01429 -0.03279 73 4XY 0.00597 0.00275 0.03251 0.00712 -0.00472 74 4XZ 0.00492 0.02307 -0.05636 -0.05157 -0.04106 75 4YZ -0.00002 0.00961 0.00730 -0.02392 -0.01231 76 6 C 1S 0.02891 -0.03974 -0.03068 -0.00141 0.05840 77 2S -0.03961 -0.12018 -0.25394 0.02318 -0.16297 78 2PX 0.22068 0.17206 0.22278 0.20258 -0.01090 79 2PY -0.02466 -0.29443 0.17665 -0.06957 0.17882 80 2PZ 0.00560 0.03686 -0.31662 -0.09543 0.15975 81 3S -0.28684 0.82005 0.31207 -0.30499 0.26981 82 3PX -0.07470 -0.22403 -0.23277 -0.15123 0.12593 83 3PY -0.15862 0.14176 -0.19102 0.17718 -0.31745 84 3PZ 0.49364 -0.57538 0.38553 0.33666 0.00922 85 4XX -0.01626 0.03290 0.02239 -0.01458 -0.03957 86 4YY 0.00438 -0.07593 -0.04742 0.01400 0.05034 87 4ZZ 0.02690 -0.01620 -0.06636 -0.01525 0.03322 88 4XY 0.00574 0.00382 -0.03222 -0.00720 -0.00524 89 4XZ -0.00625 -0.02232 -0.05614 -0.05261 0.04054 90 4YZ -0.00057 0.00984 -0.00771 0.02414 -0.01144 91 7 H 1S -0.03150 -0.15220 -0.11455 0.04070 -0.14341 92 2S 0.02044 -0.23417 0.00803 0.34841 0.00610 93 8 H 1S 0.01240 -0.05949 -0.06399 -0.11425 0.05786 94 2S -0.09561 0.10664 -0.04132 -0.17696 0.17670 95 9 H 1S -0.01930 0.06373 -0.06422 -0.11269 -0.06021 96 2S 0.09752 -0.10660 -0.04172 -0.17893 -0.18230 97 10 H 1S 0.01727 0.15860 -0.11346 0.03983 0.14662 98 2S -0.00416 0.22530 0.00766 0.35123 0.00010 99 11 H 1S -0.06237 0.15947 -0.34650 -0.01230 -0.19452 100 2S 0.18112 -0.12013 0.03223 -0.10575 0.14448 101 12 H 1S 0.06330 -0.15830 -0.34461 -0.01848 0.19799 102 2S -0.18535 0.12149 0.02929 -0.10006 -0.14672 103 13 C 1S 0.01249 -0.01514 -0.02263 0.00596 -0.01900 104 2S 0.03102 -0.20003 -0.12261 0.19378 0.13879 105 2PX 0.42772 0.02497 -0.00410 0.04429 0.09783 106 2PY 0.33886 -0.13512 0.18780 0.11874 -0.41848 107 2PZ 0.12117 -0.22727 0.03165 0.02568 -0.09797 108 3S -0.12272 0.86323 0.05085 -0.44521 -0.81064 109 3PX -1.14108 0.10005 0.06895 -0.15131 -0.13939 110 3PY -0.26495 -0.08988 -0.33532 -0.30301 1.09678 111 3PZ -0.02675 0.71585 -0.00534 0.10345 -0.17506 112 4XX -0.03520 0.01104 -0.00442 -0.01417 0.05171 113 4YY 0.04451 -0.02385 -0.03409 -0.00172 -0.06567 114 4ZZ -0.02393 -0.00846 -0.01493 0.04044 0.00642 115 4XY -0.00118 0.00625 0.00464 -0.01005 -0.00841 116 4XZ -0.01098 -0.00397 -0.01329 0.01516 -0.01100 117 4YZ -0.00934 0.00156 0.03768 -0.05258 0.00721 118 14 C 1S -0.01322 0.01540 -0.02278 0.00617 0.01940 119 2S -0.04870 0.20431 -0.12262 0.19755 -0.13410 120 2PX -0.44018 -0.02264 -0.00755 0.05031 -0.09509 121 2PY 0.32817 -0.13108 -0.18833 -0.11474 -0.41871 122 2PZ -0.12581 0.22711 0.03173 0.02558 0.09863 123 3S 0.13952 -0.87300 0.06041 -0.47683 0.79893 124 3PX 1.16990 -0.10096 0.07981 -0.16955 0.13437 125 3PY -0.24507 -0.09675 0.34623 0.27799 1.10097 126 3PZ 0.03600 -0.71959 -0.00460 0.09223 0.17194 127 4XX 0.03598 -0.01159 -0.00450 -0.01364 -0.05219 128 4YY -0.04827 0.02491 -0.03409 -0.00211 0.06583 129 4ZZ 0.02469 0.00802 -0.01456 0.04002 -0.00545 130 4XY -0.00290 0.00605 -0.00482 0.01034 -0.00794 131 4XZ 0.00912 0.00453 -0.01310 0.01483 0.01130 132 4YZ -0.01049 0.00187 -0.03752 0.05269 0.00833 133 15 H 1S 0.08053 -0.02461 -0.19184 0.30627 -0.18703 134 2S 0.02484 0.18863 0.18607 0.05005 -0.28487 135 16 H 1S -0.08477 0.02352 -0.19123 0.30378 0.19536 136 2S -0.01560 -0.19047 0.18849 0.04154 0.28348 137 17 H 1S 0.00324 0.11047 -0.15669 -0.08201 0.04871 138 2S -0.09493 0.13781 0.01839 -0.16708 0.07113 139 18 H 1S -0.00732 -0.10891 -0.15693 -0.08404 -0.04881 140 2S 0.08670 -0.13298 0.02041 -0.17080 -0.07589 141 19 C 1S -0.00006 -0.00007 -0.01156 0.00864 0.00017 142 2S 0.00056 0.00077 0.07914 -0.04660 -0.00021 143 2PX -0.00426 0.00055 -0.09162 0.06327 0.00108 144 2PY -0.22395 0.18244 -0.00210 0.00272 -0.01636 145 2PZ -0.00316 -0.00194 -0.10954 0.11766 0.00021 146 3S 0.00007 -0.00160 -0.00620 0.07092 -0.00114 147 3PX 0.01809 -0.00217 0.23714 -0.27082 -0.00408 148 3PY 0.38886 -0.35041 0.00434 -0.00630 -0.01791 149 3PZ 0.01384 0.00598 0.41063 -0.62741 -0.00484 150 4XX 0.00049 0.00005 0.00268 -0.01044 0.00002 151 4YY -0.00074 0.00014 0.00774 -0.01422 -0.00035 152 4ZZ -0.00018 -0.00028 -0.01669 0.03623 0.00042 153 4XY 0.01334 -0.00050 0.00001 -0.00006 -0.00855 154 4XZ 0.00080 0.00002 0.02171 -0.03357 -0.00048 155 4YZ -0.00514 0.00407 -0.00012 0.00014 0.00306 156 20 O 1S -0.00013 0.00531 0.00673 -0.00142 0.00518 157 2S 0.05452 -0.01664 -0.08003 0.12037 -0.07472 158 2PX 0.07491 -0.01950 0.02293 -0.02679 -0.01500 159 2PY 0.05139 -0.00231 0.00456 0.11383 -0.03718 160 2PZ 0.08411 -0.05656 -0.02788 0.06278 0.05448 161 3S 0.21001 -0.18874 0.16722 -0.21179 0.08844 162 3PX -0.07988 0.18471 -0.00155 -0.03922 0.04441 163 3PY -0.03958 0.03673 0.04064 0.06471 -0.04163 164 3PZ -0.18673 0.06359 0.00820 -0.06058 0.00693 165 4XX 0.06101 -0.03062 -0.01221 0.05475 -0.04581 166 4YY 0.00553 0.00716 -0.01754 0.02675 0.00153 167 4ZZ 0.01872 0.00732 -0.01648 0.03201 -0.01178 168 4XY 0.02906 -0.02570 -0.01043 0.02152 0.01298 169 4XZ 0.05309 -0.01278 0.01104 0.00595 -0.00472 170 4YZ 0.02683 -0.00937 -0.00375 0.00936 0.01444 171 21 O 1S 0.00047 -0.00546 0.00672 -0.00151 -0.00539 172 2S -0.05692 0.01561 -0.08080 0.12047 0.07818 173 2PX -0.07905 0.02126 0.02301 -0.02688 0.01505 174 2PY 0.05118 -0.00190 -0.00505 -0.11325 -0.04083 175 2PZ -0.08677 0.05563 -0.02889 0.06515 -0.05342 176 3S -0.21173 0.19545 0.16746 -0.20669 -0.09089 177 3PX 0.08561 -0.18638 -0.00098 -0.04225 -0.04587 178 3PY -0.04139 0.03927 -0.04146 -0.06254 -0.04013 179 3PZ 0.19188 -0.06487 0.01025 -0.06330 -0.00878 180 4XX -0.06281 0.03039 -0.01254 0.05478 0.04707 181 4YY -0.00525 -0.00741 -0.01778 0.02682 -0.00035 182 4ZZ -0.01869 -0.00788 -0.01675 0.03213 0.01238 183 4XY 0.02981 -0.02553 0.01096 -0.02230 0.01247 184 4XZ -0.05458 0.01326 0.01072 0.00654 0.00479 185 4YZ 0.02736 -0.00928 0.00412 -0.00999 0.01428 186 22 H 1S -0.00220 0.00051 -0.06458 0.05159 0.00164 187 2S -0.00828 0.00231 -0.03731 0.02730 0.00107 188 23 H 1S -0.00455 -0.00130 -0.17562 0.27601 0.00375 189 2S -0.00487 -0.00212 -0.12931 0.20596 0.00139 81 82 83 84 85 V V V V V Eigenvalues -- 0.64982 0.67944 0.70576 0.72740 0.73537 1 1 C 1S -0.00036 -0.00552 0.00911 -0.00282 -0.00337 2 2S -0.17235 0.04376 -0.21458 0.20592 -0.01024 3 2PX 0.30825 -0.00090 0.11573 -0.57330 0.25058 4 2PY 0.14220 -0.01367 0.30175 0.05009 -0.13483 5 2PZ 0.11542 -0.03320 -0.06432 -0.17220 -0.08163 6 3S 0.50720 -0.47266 0.58039 -0.54429 -0.47288 7 3PX -0.44302 -0.17599 -0.59442 1.26116 -0.42200 8 3PY -0.47155 0.18030 -0.74080 -0.21882 0.43588 9 3PZ -0.36311 0.29445 0.30873 0.74143 -0.28714 10 4XX 0.00994 0.00815 -0.01462 -0.02347 -0.01251 11 4YY -0.00627 -0.00368 0.03044 0.04871 0.00583 12 4ZZ -0.01925 -0.00620 -0.01675 -0.00399 -0.01446 13 4XY -0.00576 0.01849 -0.01494 -0.00011 -0.03173 14 4XZ 0.01019 -0.02390 -0.00542 -0.00093 -0.02688 15 4YZ 0.01550 0.02313 0.00115 -0.02077 -0.01555 16 2 C 1S -0.03965 -0.01108 0.00301 0.02461 0.00167 17 2S 0.35578 0.10608 -0.04676 -0.07986 -0.04503 18 2PX 0.08192 0.01776 -0.14762 -0.09342 -0.21429 19 2PY -0.54091 -0.36423 0.04902 -0.30796 0.03676 20 2PZ 0.08602 -0.02386 0.20205 -0.10288 -0.15817 21 3S -1.39935 -0.36148 -0.29519 0.93582 0.01347 22 3PX -0.46619 -0.05774 0.22781 0.36564 0.72406 23 3PY 1.25860 0.99655 -0.06740 0.67462 -0.55383 24 3PZ -0.38625 -0.11301 -0.59912 0.35909 0.65621 25 4XX 0.00104 0.02409 0.01694 0.03415 -0.01779 26 4YY -0.04768 -0.03270 -0.01703 0.01616 0.00513 27 4ZZ 0.02879 0.00979 -0.02142 -0.01201 0.00880 28 4XY -0.00946 -0.00459 -0.08037 -0.01239 -0.00011 29 4XZ -0.01820 0.01766 -0.02686 0.04416 -0.03183 30 4YZ -0.00901 0.00192 0.01910 0.03269 -0.00354 31 3 C 1S 0.03969 0.01109 0.00307 0.02460 -0.00127 32 2S -0.35541 -0.10620 -0.04704 -0.07997 0.04578 33 2PX -0.07883 -0.01692 -0.14883 -0.09698 0.20826 34 2PY -0.53930 -0.36440 -0.04654 0.30947 0.03973 35 2PZ -0.08395 0.02727 0.19876 -0.10449 0.15709 36 3S 1.40215 0.36013 -0.29833 0.93429 -0.01076 37 3PX 0.45959 0.05464 0.23010 0.37446 -0.70645 38 3PY 1.25619 0.99575 0.06351 -0.67900 -0.55932 39 3PZ 0.38024 0.10427 -0.59214 0.36339 -0.65158 40 4XX -0.00092 -0.02396 0.01598 0.03432 0.01864 41 4YY 0.04805 0.03267 -0.01677 0.01590 -0.00532 42 4ZZ -0.02899 -0.00996 -0.02079 -0.01200 -0.00882 43 4XY -0.00957 -0.00390 0.08034 0.01251 -0.00049 44 4XZ 0.01845 -0.01777 -0.02706 0.04421 0.03176 45 4YZ -0.00898 0.00157 -0.01930 -0.03254 -0.00424 46 4 C 1S 0.00011 0.00573 0.00888 -0.00309 0.00326 47 2S 0.17222 -0.04704 -0.21209 0.20413 0.01393 48 2PX -0.30709 0.00023 0.11814 -0.57267 -0.24866 49 2PY 0.14091 -0.01808 -0.30227 -0.05203 -0.13374 50 2PZ -0.11696 0.03301 -0.06674 -0.17386 0.07052 51 3S -0.50383 0.48271 0.56593 -0.54121 0.46915 52 3PX 0.44605 0.17372 -0.60516 1.26491 0.41842 53 3PY -0.46405 0.19125 0.73908 0.22511 0.43722 54 3PZ 0.36916 -0.29214 0.31065 0.74373 0.31398 55 4XX -0.01009 -0.00849 -0.01494 -0.02404 0.01199 56 4YY 0.00630 0.00437 0.03052 0.04871 -0.00583 57 4ZZ 0.01900 0.00608 -0.01690 -0.00432 0.01519 58 4XY -0.00575 0.01875 0.01438 -0.00019 -0.03166 59 4XZ -0.00995 0.02363 -0.00584 -0.00112 0.02731 60 4YZ 0.01533 0.02317 -0.00099 0.02072 -0.01450 61 5 C 1S 0.00000 0.00907 0.00076 -0.00185 -0.02589 62 2S 0.06825 0.08325 -0.08234 0.00317 0.03430 63 2PX -0.19772 0.48354 0.05632 0.12427 0.25783 64 2PY 0.00077 -0.00983 -0.03144 -0.03462 0.22982 65 2PZ 0.06368 -0.29406 -0.12018 -0.08616 -0.01877 66 3S -0.00755 -0.52495 -0.19718 -0.47268 -0.20661 67 3PX 0.28862 -0.76676 0.09369 -0.30232 -0.48224 68 3PY 0.15095 -0.37311 -0.03879 0.17206 0.11690 69 3PZ -0.10718 0.73566 0.41010 0.31739 0.44012 70 4XX 0.00889 -0.00315 0.00820 0.00095 0.01503 71 4YY -0.00240 -0.00250 -0.00906 -0.00983 -0.03683 72 4ZZ 0.00682 0.01134 -0.00967 0.00011 -0.01525 73 4XY 0.00378 -0.00853 0.00996 -0.00229 0.00163 74 4XZ 0.02772 -0.00834 -0.02425 -0.00811 -0.01387 75 4YZ -0.01506 -0.00100 -0.06382 -0.04308 0.01344 76 6 C 1S 0.00009 -0.00906 0.00076 -0.00177 0.02551 77 2S -0.06721 -0.08429 -0.08210 0.00293 -0.03095 78 2PX 0.19794 -0.48248 0.06349 0.12619 -0.26261 79 2PY 0.00065 -0.01120 0.03022 0.03566 0.23165 80 2PZ -0.06328 0.29256 -0.12362 -0.08694 0.01585 81 3S 0.00140 0.52217 -0.19844 -0.46998 0.19026 82 3PX -0.28918 0.76808 0.08061 -0.30438 0.48831 83 3PY 0.15011 -0.36975 0.03891 -0.17452 0.11050 84 3PZ 0.10927 -0.72937 0.42178 0.31716 -0.43237 85 4XX -0.00917 0.00332 0.00808 0.00090 -0.01446 86 4YY 0.00266 0.00237 -0.00914 -0.00956 0.03679 87 4ZZ -0.00666 -0.01154 -0.00955 0.00002 0.01472 88 4XY 0.00380 -0.00869 -0.00989 0.00233 0.00167 89 4XZ -0.02784 0.00787 -0.02484 -0.00835 0.01377 90 4YZ -0.01517 -0.00019 0.06361 0.04302 0.01399 91 7 H 1S -0.07845 -0.11004 0.07401 0.11207 0.10880 92 2S 0.09269 -0.03020 0.20609 0.03674 -0.14694 93 8 H 1S -0.16917 -0.06356 0.26318 0.22585 0.05884 94 2S -0.24598 -0.18359 -0.02173 -0.07050 0.30590 95 9 H 1S 0.16838 0.06631 0.26245 0.22530 -0.05539 96 2S 0.24476 0.18223 -0.02040 -0.07019 -0.29958 97 10 H 1S 0.07838 0.11127 0.07317 0.11189 -0.10787 98 2S -0.08980 0.03279 0.20707 0.03543 0.14644 99 11 H 1S 0.02572 0.02851 0.07245 0.04002 -0.14982 100 2S -0.04517 -0.21619 -0.29681 -0.09783 0.06548 101 12 H 1S -0.02533 -0.02806 0.07195 0.04049 0.14707 102 2S 0.04476 0.21276 -0.29878 -0.09708 -0.06628 103 13 C 1S -0.00872 0.00850 0.00467 0.01778 -0.00899 104 2S -0.12554 -0.03267 -0.24308 0.17102 -0.32640 105 2PX -0.21851 0.21390 -0.03259 0.05543 -0.33491 106 2PY -0.06707 0.02875 -0.23637 -0.02573 0.38959 107 2PZ -0.07352 -0.05087 -0.22078 -0.09285 0.03094 108 3S 0.52051 -0.08086 0.78114 -0.56535 2.01633 109 3PX 0.67143 -0.67024 0.25633 -0.05987 1.15389 110 3PY 0.04018 -0.10651 0.57465 -0.13550 -1.25254 111 3PZ 0.39716 0.03929 0.43981 -0.00643 0.46224 112 4XX 0.01553 -0.03020 0.03038 -0.01871 -0.00361 113 4YY -0.01117 0.00092 0.00404 0.02194 0.05123 114 4ZZ -0.00392 0.00989 -0.04416 0.02475 -0.02193 115 4XY 0.00377 -0.00032 0.04007 -0.01088 0.01674 116 4XZ 0.01238 -0.01738 0.00860 0.00786 -0.00470 117 4YZ 0.00149 -0.00622 -0.00834 -0.01700 0.00530 118 14 C 1S 0.00883 -0.00837 0.00461 0.01789 0.00885 119 2S 0.12719 0.03160 -0.24524 0.16989 0.32755 120 2PX 0.21884 -0.21336 -0.03345 0.05436 0.33343 121 2PY -0.06742 0.03039 0.23364 0.02518 0.39228 122 2PZ 0.07470 0.04752 -0.21995 -0.09073 -0.03072 123 3S -0.52514 0.08072 0.78784 -0.56741 -2.00866 124 3PX -0.67402 0.67427 0.25719 -0.06045 -1.15538 125 3PY 0.04147 -0.10835 -0.57524 0.13386 -1.26146 126 3PZ -0.39816 -0.03323 0.44408 -0.01675 -0.45536 127 4XX -0.01590 0.03054 0.02986 -0.01931 0.00289 128 4YY 0.01124 -0.00096 0.00412 0.02192 -0.05060 129 4ZZ 0.00442 -0.01038 -0.04419 0.02469 0.02181 130 4XY 0.00368 -0.00046 -0.04015 0.01074 0.01518 131 4XZ -0.01212 0.01753 0.00864 0.00807 0.00569 132 4YZ 0.00185 -0.00589 0.00827 0.01713 0.00614 133 15 H 1S -0.04507 0.12489 -0.00606 0.13913 -0.05951 134 2S 0.13548 -0.02224 -0.05271 0.03912 0.36207 135 16 H 1S 0.04724 -0.12347 -0.00430 0.14023 0.06072 136 2S -0.13469 0.02375 -0.05325 0.03341 -0.36350 137 17 H 1S -0.06728 -0.09396 -0.09199 -0.00093 0.16465 138 2S -0.25344 -0.21564 -0.13075 0.11195 0.32798 139 18 H 1S 0.06673 0.09280 -0.08991 -0.00045 -0.16264 140 2S 0.25212 0.21436 -0.12936 0.11240 -0.32553 141 19 C 1S 0.00001 0.00006 0.00057 0.01047 -0.00036 142 2S -0.00015 -0.00023 -0.12544 -0.03438 0.00053 143 2PX 0.00021 -0.00045 -0.04196 0.03162 -0.00056 144 2PY -0.06270 0.13662 -0.00006 -0.00030 0.02796 145 2PZ -0.00011 0.00059 0.08745 -0.08931 0.00132 146 3S 0.00042 -0.00009 0.24135 0.02529 0.00147 147 3PX -0.00089 0.00206 0.30740 -0.09149 0.00285 148 3PY 0.10240 -0.26993 0.00123 0.00028 -0.15301 149 3PZ -0.00039 -0.00182 -0.09769 -0.01104 -0.00167 150 4XX -0.00008 -0.00011 -0.00918 -0.03007 -0.00088 151 4YY -0.00009 0.00004 0.01403 -0.01039 0.00053 152 4ZZ 0.00016 0.00013 -0.00504 0.04659 0.00015 153 4XY -0.02178 0.02108 0.00008 -0.00004 -0.02613 154 4XZ -0.00004 0.00012 0.03831 -0.00735 0.00046 155 4YZ -0.00486 0.01061 -0.00011 0.00025 -0.00009 156 20 O 1S 0.00654 -0.00832 0.00948 -0.00736 0.00789 157 2S 0.05981 -0.06634 -0.02836 0.00842 0.04000 158 2PX -0.10536 0.12464 -0.16657 0.07139 -0.08890 159 2PY -0.07356 0.09036 -0.17443 0.00887 -0.04525 160 2PZ 0.04014 -0.13456 0.09274 -0.02690 0.04643 161 3S -0.55700 0.49793 -0.41456 0.16458 -0.61325 162 3PX 0.18351 -0.13891 0.27742 -0.15121 0.25408 163 3PY 0.08794 -0.10502 0.12462 -0.02062 0.16566 164 3PZ 0.03097 0.02857 0.00362 -0.03631 0.10393 165 4XX -0.01313 -0.00354 -0.05726 0.01690 -0.00248 166 4YY 0.02429 -0.02730 -0.00247 0.00054 -0.00921 167 4ZZ 0.02161 -0.01813 0.00890 -0.01980 0.03149 168 4XY -0.00679 -0.00408 -0.01350 -0.00737 -0.03147 169 4XZ -0.02775 0.01182 -0.02694 -0.00508 -0.03019 170 4YZ -0.01149 0.00365 -0.00707 0.01711 -0.03709 171 21 O 1S -0.00658 0.00838 0.00949 -0.00738 -0.00767 172 2S -0.05967 0.06717 -0.02838 0.00731 -0.04282 173 2PX 0.10578 -0.12619 -0.16566 0.07193 0.08541 174 2PY -0.07402 0.09129 0.17419 -0.00838 -0.04202 175 2PZ -0.04032 0.13581 0.09115 -0.02764 -0.04592 176 3S 0.55840 -0.50278 -0.41527 0.16855 0.61335 177 3PX -0.18468 0.14096 0.27837 -0.15263 -0.25111 178 3PY 0.08769 -0.10597 -0.12364 0.02067 0.16238 179 3PZ -0.03193 -0.02827 0.00574 -0.03577 -0.10382 180 4XX 0.01353 0.00330 -0.05716 0.01689 0.00208 181 4YY -0.02436 0.02774 -0.00256 0.00010 0.00771 182 4ZZ -0.02168 0.01846 0.00895 -0.02021 -0.03215 183 4XY -0.00671 -0.00406 0.01335 0.00745 -0.03087 184 4XZ 0.02773 -0.01189 -0.02704 -0.00543 0.03028 185 4YZ -0.01151 0.00348 0.00737 -0.01713 -0.03702 186 22 H 1S 0.00001 -0.00071 -0.17723 -0.00238 -0.00532 187 2S 0.00058 -0.00107 -0.18082 0.11944 0.00163 188 23 H 1S 0.00082 0.00077 -0.06131 0.24163 -0.00144 189 2S -0.00065 0.00131 0.05423 -0.15833 0.00056 86 87 88 89 90 V V V V V Eigenvalues -- 0.75835 0.78585 0.80266 0.80752 0.83285 1 1 C 1S 0.00537 0.01124 0.00896 0.00111 -0.00977 2 2S 0.05797 0.08076 -0.14467 -0.05718 0.20330 3 2PX 0.10333 -0.14169 0.40490 0.00150 0.09933 4 2PY -0.16958 -0.10774 0.08717 0.14144 -0.21374 5 2PZ -0.49778 0.27458 -0.21305 -0.00208 0.03483 6 3S 0.23409 -0.71127 0.64532 0.13245 -0.29214 7 3PX -0.04055 0.19594 -1.34526 0.12529 -0.20748 8 3PY 0.32450 0.64016 -0.11066 -0.31797 0.27117 9 3PZ 1.06382 -0.74844 0.16937 0.33777 -0.49871 10 4XX -0.01516 0.01596 0.02398 0.00697 -0.01507 11 4YY -0.00566 -0.00291 -0.02914 0.00353 -0.00198 12 4ZZ 0.04028 -0.01271 0.01230 -0.01044 0.02008 13 4XY 0.00271 -0.00629 0.00866 0.00521 0.00425 14 4XZ 0.00477 0.01297 0.00957 0.00436 -0.00003 15 4YZ -0.03288 0.01789 -0.00014 -0.00456 -0.00476 16 2 C 1S 0.01087 -0.00891 0.00042 -0.01084 0.01014 17 2S 0.10179 -0.02810 -0.00461 -0.07718 0.11956 18 2PX -0.10906 0.05220 -0.01545 0.11614 -0.11330 19 2PY -0.04208 0.07451 0.21857 -0.03374 0.02034 20 2PZ -0.05339 -0.03083 0.34639 0.00566 0.00309 21 3S -0.00218 0.06712 -0.03035 0.49452 -0.63365 22 3PX 0.45934 -0.10912 -0.18268 -0.26840 0.24187 23 3PY -0.03968 -0.14671 -0.98821 0.31420 -0.32394 24 3PZ 0.20355 0.18942 -1.17673 -0.06786 0.11073 25 4XX 0.00739 0.00298 -0.05127 -0.02595 0.02512 26 4YY 0.00284 -0.00446 0.01821 0.01759 -0.01531 27 4ZZ 0.02071 -0.00879 0.02658 -0.00518 0.00704 28 4XY 0.03487 0.01966 0.00109 0.00436 0.01531 29 4XZ 0.00042 0.00434 -0.01627 0.02539 -0.03140 30 4YZ 0.02044 0.00582 -0.00978 -0.02204 0.01515 31 3 C 1S 0.01084 -0.00886 -0.00063 -0.01080 0.00973 32 2S 0.10231 -0.02904 0.00434 -0.07820 0.12514 33 2PX -0.11135 0.05004 0.01435 0.11523 -0.11230 34 2PY 0.04053 -0.07290 0.21742 0.03425 -0.03134 35 2PZ -0.05365 -0.03014 -0.34717 0.00594 0.01272 36 3S -0.00749 0.06897 0.03375 0.50191 -0.67065 37 3PX 0.46763 -0.10112 0.18783 -0.26350 0.22226 38 3PY 0.05098 0.14130 -0.98554 -0.31309 0.37254 39 3PZ 0.20460 0.18947 1.17961 -0.06346 0.05305 40 4XX 0.00757 0.00342 0.05125 -0.02645 0.02548 41 4YY 0.00263 -0.00479 -0.01804 0.01766 -0.01439 42 4ZZ 0.02068 -0.00895 -0.02693 -0.00469 0.00521 43 4XY -0.03467 -0.01960 0.00164 -0.00464 -0.01489 44 4XZ -0.00005 0.00445 0.01629 0.02557 -0.03343 45 4YZ -0.02021 -0.00575 -0.01019 0.02217 -0.01533 46 4 C 1S 0.00552 0.01111 -0.00904 0.00127 -0.01005 47 2S 0.05506 0.08074 0.14374 -0.05760 0.19697 48 2PX 0.10636 -0.14167 -0.40435 0.00493 0.11114 49 2PY 0.17130 0.10969 0.08765 -0.13977 0.20370 50 2PZ -0.49943 0.27400 0.21485 -0.00674 0.04147 51 3S 0.23908 -0.71661 -0.64117 0.12979 -0.22808 52 3PX -0.04865 0.20060 1.35087 0.12218 -0.27244 53 3PY -0.32643 -0.64618 -0.11052 0.30974 -0.22535 54 3PZ 1.06105 -0.74620 -0.17553 0.34708 -0.52080 55 4XX -0.01540 0.01525 -0.02413 0.00701 -0.01474 56 4YY -0.00533 -0.00237 0.02958 0.00341 -0.00301 57 4ZZ 0.04001 -0.01316 -0.01292 -0.01054 0.02131 58 4XY -0.00203 0.00654 0.00852 -0.00535 -0.00307 59 4XZ 0.00423 0.01319 -0.00915 0.00448 0.00019 60 4YZ 0.03294 -0.01792 -0.00022 0.00507 0.00423 61 5 C 1S -0.02139 0.00039 0.01662 0.00271 0.00679 62 2S 0.25749 -0.13236 -0.07783 -0.08011 -0.02538 63 2PX -0.25125 0.00372 0.12815 -0.07871 0.08255 64 2PY -0.22090 0.01108 0.20480 -0.03938 0.17967 65 2PZ -0.08893 0.16090 -0.02106 0.03979 -0.19224 66 3S -0.95157 0.73806 -0.34777 -0.29673 0.69411 67 3PX 0.38090 -0.18767 -0.51673 0.07736 -0.01879 68 3PY 0.58654 -0.10805 -0.74099 0.20436 -0.48992 69 3PZ 0.20826 -0.58161 0.54330 0.06579 0.16819 70 4XX 0.04168 -0.00513 -0.00415 0.00625 -0.03697 71 4YY 0.00003 -0.01444 -0.03572 -0.01468 0.00909 72 4ZZ -0.02477 0.01766 0.03043 -0.00564 0.01547 73 4XY -0.02276 0.01031 0.00265 -0.01922 0.01720 74 4XZ 0.00999 -0.01848 0.01006 0.00392 0.00788 75 4YZ -0.01508 0.05900 0.00580 -0.02375 0.01912 76 6 C 1S -0.02177 0.00052 -0.01636 0.00270 0.00660 77 2S 0.25710 -0.13308 0.07590 -0.07992 -0.02703 78 2PX -0.24840 0.00484 -0.12850 -0.07880 0.09369 79 2PY 0.21563 -0.00774 0.20312 0.03270 -0.16751 80 2PZ -0.08755 0.15943 0.02093 0.04060 -0.18505 81 3S -0.94856 0.74174 0.35346 -0.30996 0.73953 82 3PX 0.37620 -0.19089 0.51767 0.07947 -0.06606 83 3PY -0.58580 0.09936 -0.73888 -0.18204 0.43439 84 3PZ 0.20876 -0.57706 -0.54468 0.07254 0.12401 85 4XX 0.04160 -0.00507 0.00366 0.00630 -0.03740 86 4YY -0.00041 -0.01412 0.03542 -0.01546 0.01084 87 4ZZ -0.02492 0.01738 -0.02962 -0.00526 0.01523 88 4XY 0.02307 -0.01036 0.00301 0.01917 -0.01695 89 4XZ 0.00978 -0.01816 -0.01017 0.00369 0.00861 90 4YZ 0.01479 -0.05913 0.00603 0.02343 -0.01850 91 7 H 1S 0.05886 -0.01342 -0.00638 -0.04208 0.05164 92 2S -0.16875 -0.24803 0.12588 0.15330 -0.08865 93 8 H 1S 0.04837 -0.07829 -0.18280 -0.19282 0.16003 94 2S 0.24732 -0.03207 0.39223 -0.12349 0.15494 95 9 H 1S 0.04984 -0.07761 0.18209 -0.19531 0.16226 96 2S 0.25131 -0.03053 -0.39386 -0.12042 0.16338 97 10 H 1S 0.06265 -0.01269 0.00785 -0.04113 0.04711 98 2S -0.17138 -0.25265 -0.12994 0.14861 -0.06317 99 11 H 1S -0.12897 -0.08647 -0.00846 0.10448 0.02650 100 2S 0.14533 0.32131 -0.40656 -0.04627 -0.30347 101 12 H 1S -0.13160 -0.08610 0.01233 0.10336 0.02376 102 2S 0.14764 0.32196 0.40430 -0.05362 -0.26658 103 13 C 1S -0.00212 0.01723 -0.00426 0.00544 -0.00193 104 2S 0.11708 -0.10578 -0.00350 0.15285 -0.14562 105 2PX -0.07596 0.09806 0.09921 0.23255 -0.24077 106 2PY -0.06077 0.08509 -0.36437 -0.05202 0.04362 107 2PZ 0.17394 -0.21097 0.17650 0.04428 0.15240 108 3S 0.08215 -0.23686 -0.60165 -0.21655 0.46277 109 3PX -0.09037 -0.08019 -0.49683 -0.36484 0.37145 110 3PY 0.15071 -0.42218 1.47560 0.11537 0.01408 111 3PZ -0.13930 0.36953 -0.23506 -0.22323 -0.14747 112 4XX -0.01910 0.01928 0.00386 -0.01591 0.00884 113 4YY 0.01771 -0.03614 -0.05633 0.02426 -0.03269 114 4ZZ 0.01756 0.03228 0.02129 0.00525 0.02961 115 4XY 0.01385 -0.03177 -0.00225 0.04547 -0.01167 116 4XZ 0.02545 0.04945 0.01538 -0.00393 0.04827 117 4YZ -0.01285 -0.02921 -0.01830 0.06388 -0.05300 118 14 C 1S -0.00211 0.01715 0.00440 0.00544 -0.00258 119 2S 0.10485 -0.10535 0.00618 0.15241 -0.14496 120 2PX -0.08350 0.09795 -0.09781 0.23217 -0.23946 121 2PY 0.04777 -0.08364 -0.36452 0.05712 -0.04897 122 2PZ 0.17314 -0.20745 -0.17595 0.04709 0.14165 123 3S 0.14846 -0.24507 0.59248 -0.22085 0.46942 124 3PX -0.06408 -0.08394 0.49755 -0.36845 0.37720 125 3PY -0.10560 0.41316 1.47782 -0.13122 -0.00627 126 3PZ -0.12386 0.35704 0.22555 -0.22833 -0.10877 127 4XX -0.01924 0.01895 -0.00430 -0.01624 0.01076 128 4YY 0.01963 -0.03641 0.05667 0.02316 -0.03172 129 4ZZ 0.01663 0.03223 -0.02124 0.00635 0.02720 130 4XY -0.01405 0.03181 -0.00257 -0.04538 0.01151 131 4XZ 0.02486 0.04932 -0.01456 -0.00324 0.04729 132 4YZ 0.01242 0.02973 -0.01929 -0.06368 0.05276 133 15 H 1S 0.14628 0.27392 0.16646 -0.19444 0.17116 134 2S -0.19715 0.06124 -0.65194 0.10900 -0.42521 135 16 H 1S 0.14475 0.27377 -0.16817 -0.18987 0.15813 136 2S -0.18263 0.05253 0.65166 0.09862 -0.39444 137 17 H 1S 0.12921 -0.09749 0.21065 -0.04289 0.07967 138 2S 0.14763 0.12470 -0.51053 -0.20220 0.22301 139 18 H 1S 0.13116 -0.09778 -0.21383 -0.03971 0.07541 140 2S 0.15081 0.12334 0.51232 -0.20333 0.21476 141 19 C 1S -0.03169 -0.05098 -0.00009 -0.02023 -0.00918 142 2S 0.18079 -0.29867 -0.00131 0.30875 -0.37570 143 2PX -0.14088 -0.14046 0.00325 0.42012 0.49674 144 2PY 0.00021 0.00040 -0.00996 -0.00084 -0.00118 145 2PZ 0.22716 0.23943 -0.00383 -0.37852 -0.53691 146 3S -0.24317 0.74123 0.00449 -0.43758 0.73292 147 3PX 0.50679 0.90236 -0.00869 -1.07376 -1.11286 148 3PY 0.00044 -0.00054 -0.03867 0.00086 0.00487 149 3PZ -0.41375 -0.46258 0.00659 0.51132 1.39083 150 4XX -0.05753 -0.07774 -0.00082 -0.16778 -0.02925 151 4YY 0.01732 -0.05840 0.00030 0.09241 -0.06078 152 4ZZ 0.01521 0.02223 0.00045 0.10149 0.03558 153 4XY 0.00035 0.00011 0.00418 -0.00011 0.00047 154 4XZ 0.01947 0.05010 0.00005 -0.01282 0.02710 155 4YZ -0.00003 0.00022 0.00232 0.00010 0.00016 156 20 O 1S 0.00055 -0.00259 0.00515 0.00558 0.00365 157 2S -0.05838 -0.21243 -0.00049 -0.04704 -0.07741 158 2PX -0.11676 -0.20759 -0.02862 -0.06314 -0.11559 159 2PY 0.02202 0.07158 -0.00564 -0.11632 -0.01104 160 2PZ -0.00595 -0.08249 0.01895 0.00948 -0.02788 161 3S 0.18843 0.35299 0.00439 0.18095 -0.16777 162 3PX 0.02484 0.05237 0.11469 0.07611 0.31115 163 3PY -0.07988 0.02814 -0.09039 0.09535 0.10919 164 3PZ 0.07966 0.08804 0.00829 -0.09390 -0.07000 165 4XX 0.00456 -0.06399 -0.00565 0.05557 -0.03499 166 4YY -0.01840 -0.05531 0.03423 -0.05724 -0.00325 167 4ZZ -0.03197 -0.07880 -0.01200 -0.03475 -0.04074 168 4XY -0.00684 0.01853 0.02769 -0.05520 0.01518 169 4XZ 0.00852 -0.02525 -0.00108 0.03852 -0.04260 170 4YZ -0.00700 0.03554 -0.00013 0.01358 0.02648 171 21 O 1S 0.00066 -0.00262 -0.00505 0.00562 0.00389 172 2S -0.05653 -0.21365 -0.00215 -0.04705 -0.07700 173 2PX -0.11891 -0.20668 0.02845 -0.06363 -0.11725 174 2PY -0.02135 -0.07159 -0.00236 0.11664 0.01155 175 2PZ -0.00514 -0.08212 -0.02002 0.00841 -0.02395 176 3S 0.17237 0.35809 -0.00150 0.18076 -0.17837 177 3PX 0.03029 0.05042 -0.11376 0.07652 0.31921 178 3PY 0.07576 -0.02679 -0.09450 -0.09524 -0.11101 179 3PZ 0.08131 0.08865 -0.00963 -0.09320 -0.07295 180 4XX 0.00477 -0.06418 0.00553 0.05572 -0.03601 181 4YY -0.01868 -0.05577 -0.03537 -0.05692 -0.00354 182 4ZZ -0.03083 -0.07903 0.01081 -0.03509 -0.03903 183 4XY 0.00792 -0.01881 0.02821 0.05508 -0.01480 184 4XZ 0.00775 -0.02512 0.00087 0.03792 -0.04186 185 4YZ 0.00789 -0.03564 -0.00030 -0.01346 -0.02631 186 22 H 1S -0.36140 -0.56344 -0.00314 -0.66315 -0.22757 187 2S -0.02836 -0.43326 0.00832 1.51404 0.88680 188 23 H 1S -0.11706 -0.14032 0.00192 0.32586 0.16925 189 2S 0.29594 0.12664 -0.00783 -0.71407 -1.35210 91 92 93 94 95 V V V V V Eigenvalues -- 0.84272 0.84308 0.85018 0.85324 0.86183 1 1 C 1S -0.01855 -0.00498 -0.01241 -0.00344 -0.01873 2 2S 0.00893 0.11853 0.10181 0.25490 0.15690 3 2PX 0.11445 -0.27720 0.12417 -0.04138 0.02418 4 2PY 0.21947 -0.11644 -0.05704 0.14525 0.08028 5 2PZ 0.13246 -0.12015 -0.02917 0.01903 0.16995 6 3S 0.76678 -1.02118 0.10511 -0.52889 -1.07506 7 3PX -0.74257 1.33502 -0.12301 0.12654 -0.32791 8 3PY -1.13390 0.40683 -0.17622 -0.65228 0.34124 9 3PZ 0.09270 0.99812 -0.07818 -0.10678 -0.91083 10 4XX -0.02435 -0.02548 -0.01561 -0.01937 0.05292 11 4YY 0.01056 0.03098 0.01001 0.03500 -0.07217 12 4ZZ 0.02267 -0.01844 0.01088 0.01416 0.01194 13 4XY -0.02193 0.01297 -0.00483 0.01658 0.00352 14 4XZ -0.01496 -0.02329 0.01192 0.00255 0.00322 15 4YZ 0.00748 -0.00709 0.00406 0.00232 0.06253 16 2 C 1S -0.00316 0.01201 -0.00098 0.00882 0.00171 17 2S -0.00625 -0.18604 0.21385 -0.11674 0.02769 18 2PX -0.22154 -0.34988 0.27830 -0.04758 -0.05161 19 2PY 0.02011 -0.29141 0.02886 -0.12884 0.16696 20 2PZ 0.27866 0.15311 -0.40698 0.15611 0.14139 21 3S -0.55638 0.65104 -0.50973 0.35989 0.09843 22 3PX 0.59437 1.44591 -0.43043 -0.08251 -0.06375 23 3PY -0.05941 1.46725 -0.11557 0.31709 -0.75858 24 3PZ -1.18897 0.18229 0.59249 -0.23295 -0.67136 25 4XX 0.02848 -0.00860 0.05681 -0.01413 -0.01188 26 4YY 0.00065 -0.03342 0.02428 -0.01099 0.01381 27 4ZZ -0.05260 0.03690 -0.05009 0.01645 0.00902 28 4XY -0.00009 0.00938 -0.03720 0.02097 0.00603 29 4XZ -0.03950 0.02487 -0.00710 0.02136 0.00946 30 4YZ -0.00016 -0.01134 0.06950 -0.07829 -0.00026 31 3 C 1S 0.00360 -0.01185 -0.00086 0.00907 -0.00149 32 2S 0.00245 0.17892 0.21406 -0.12127 -0.02974 33 2PX 0.21302 0.35458 0.27783 -0.05581 0.05404 34 2PY 0.02146 -0.28612 -0.02842 0.13210 0.16840 35 2PZ -0.27062 -0.15378 -0.40786 0.16343 -0.14500 36 3S 0.55215 -0.62585 -0.49631 0.37738 -0.09950 37 3PX -0.57876 -1.46397 -0.43013 -0.05251 0.06002 38 3PY -0.05189 1.44493 0.11274 -0.33383 -0.75696 39 3PZ 1.17948 -0.18421 0.60321 -0.24232 0.67750 40 4XX -0.02837 0.00849 0.05540 -0.01427 0.01246 41 4YY -0.00212 0.03312 0.02421 -0.01133 -0.01442 42 4ZZ 0.05337 -0.03718 -0.04807 0.01683 -0.00933 43 4XY -0.00083 0.00972 0.03707 -0.02091 0.00675 44 4XZ 0.03905 -0.02359 -0.00620 0.02159 -0.00971 45 4YZ 0.00115 -0.00961 -0.06974 0.07901 0.00020 46 4 C 1S 0.01844 0.00521 -0.01207 -0.00373 0.01841 47 2S -0.00408 -0.11428 0.10081 0.25571 -0.15290 48 2PX -0.11566 0.27100 0.11988 -0.04506 -0.02185 49 2PY 0.22569 -0.12508 0.06085 -0.14022 0.08014 50 2PZ -0.12962 0.12194 -0.03331 0.02164 -0.16996 51 3S -0.78388 0.99679 0.09275 -0.55609 1.06823 52 3PX 0.74388 -1.33005 -0.10557 0.14520 0.32112 53 3PY -1.14696 0.42086 0.15249 0.63094 0.35015 54 3PZ -0.11474 -0.99666 -0.07280 -0.10625 0.90267 55 4XX 0.02402 0.02513 -0.01438 -0.01974 -0.05385 56 4YY -0.01074 -0.02952 0.00901 0.03507 0.07261 57 4ZZ -0.02255 0.01832 0.01067 0.01344 -0.01152 58 4XY -0.02231 0.01275 0.00455 -0.01724 0.00219 59 4XZ 0.01459 0.02321 0.01227 0.00203 -0.00371 60 4YZ 0.00743 -0.00766 -0.00403 -0.00333 0.06218 61 5 C 1S 0.00808 0.01601 0.01893 -0.00002 0.02353 62 2S -0.24646 -0.17215 -0.10125 0.07904 -0.12601 63 2PX 0.22933 -0.15136 -0.00425 0.14960 -0.20294 64 2PY -0.56919 0.04207 0.16016 0.08877 0.13559 65 2PZ 0.08568 -0.17578 -0.11800 -0.05669 -0.60126 66 3S 2.11411 0.25902 0.34797 0.16606 -0.86596 67 3PX -0.96950 0.64276 0.09518 -0.17021 0.72439 68 3PY 1.84566 -0.75096 -0.31719 -0.36414 -0.60925 69 3PZ -1.10231 0.50680 0.35230 0.17929 2.34489 70 4XX -0.02980 -0.00416 -0.01756 -0.03042 -0.01891 71 4YY 0.08625 -0.01214 0.00027 0.02436 -0.04012 72 4ZZ -0.03297 -0.00599 0.01618 0.00115 0.00422 73 4XY -0.00919 0.00464 -0.01439 0.01004 -0.01192 74 4XZ -0.00675 -0.00950 0.02006 0.00057 0.02485 75 4YZ -0.01051 0.00883 -0.03027 -0.00381 -0.04646 76 6 C 1S -0.00846 -0.01619 0.01904 0.00053 -0.02346 77 2S 0.24627 0.17118 -0.09873 0.07454 0.12679 78 2PX -0.22223 0.15279 -0.01000 0.14451 0.20551 79 2PY -0.57165 0.04432 -0.17745 -0.08894 0.13466 80 2PZ -0.08531 0.18174 -0.12250 -0.06873 0.60008 81 3S -2.08972 -0.25971 0.30061 0.15814 0.87657 82 3PX 0.95544 -0.64294 0.12036 -0.15004 -0.72356 83 3PY 1.86048 -0.75051 0.38018 0.37955 -0.60510 84 3PZ 1.08756 -0.51009 0.38276 0.22206 -2.34165 85 4XX 0.02955 0.00487 -0.01725 -0.03054 0.01864 86 4YY -0.08623 0.01243 -0.00229 0.02386 0.04043 87 4ZZ 0.03273 0.00514 0.01730 0.00059 -0.00434 88 4XY -0.00957 0.00429 0.01427 -0.01025 -0.01243 89 4XZ 0.00699 0.00903 0.02061 0.00058 -0.02390 90 4YZ -0.01237 0.00867 0.03032 0.00417 -0.04701 91 7 H 1S -0.13673 0.08068 0.03193 0.04353 -0.18538 92 2S 0.55865 -0.27261 0.07763 0.42616 0.28210 93 8 H 1S 0.12481 -0.04028 0.27725 -0.10009 -0.08015 94 2S 0.40221 0.43394 -0.54645 0.05749 0.33469 95 9 H 1S -0.12265 0.03910 0.27183 -0.10178 0.08516 96 2S -0.39162 -0.44439 -0.54368 0.07186 -0.34479 97 10 H 1S 0.13814 -0.08035 0.03425 0.04543 0.18607 98 2S -0.56449 0.28565 0.06886 0.41428 -0.27850 99 11 H 1S -0.02420 0.11692 0.16614 -0.00322 0.35607 100 2S 0.92927 -0.65152 -0.52262 -0.19971 -1.61133 101 12 H 1S 0.01854 -0.12168 0.17033 0.00364 -0.35717 102 2S -0.92131 0.65594 -0.55763 -0.23128 1.60674 103 13 C 1S -0.00717 0.01630 -0.00786 0.01615 -0.00522 104 2S -0.06111 -0.19776 0.44934 0.18184 0.00501 105 2PX -0.01033 -0.03779 -0.06668 0.16542 -0.05100 106 2PY 0.05085 -0.07079 0.15555 -0.04031 0.22876 107 2PZ 0.09174 0.44543 -0.14861 0.18346 -0.14297 108 3S -0.02104 0.27949 -0.80293 -0.17892 0.46158 109 3PX -0.02330 -0.02931 0.05985 -0.20504 0.26046 110 3PY 0.36538 0.35327 -0.34651 0.09677 -0.79147 111 3PZ -0.39326 -1.50938 0.32386 -0.30838 0.44006 112 4XX 0.03175 -0.02255 0.01284 0.04287 0.02161 113 4YY -0.00595 -0.01431 0.02942 0.01201 0.02861 114 4ZZ -0.04446 0.01081 0.01287 -0.00479 -0.02488 115 4XY 0.00553 -0.00327 0.03851 0.04417 0.00567 116 4XZ -0.01102 0.00662 0.00767 0.04933 -0.01920 117 4YZ 0.00312 -0.00920 0.05626 -0.01264 0.01704 118 14 C 1S 0.00743 -0.01592 -0.00760 0.01630 0.00526 119 2S 0.04507 0.21014 0.44538 0.17367 -0.00252 120 2PX 0.00408 0.04853 -0.06629 0.16319 0.04988 121 2PY 0.05409 -0.07139 -0.15747 0.03759 0.23019 122 2PZ -0.08214 -0.44848 -0.14912 0.19178 0.14822 123 3S 0.05527 -0.30075 -0.78563 -0.15237 -0.45753 124 3PX 0.03203 0.01362 0.06188 -0.19805 -0.26026 125 3PY 0.35822 0.35790 0.36380 -0.08855 -0.79707 126 3PZ 0.37597 1.51244 0.32938 -0.33503 -0.44550 127 4XX -0.03232 0.02358 0.01218 0.04250 -0.02156 128 4YY 0.00430 0.01597 0.02930 0.01240 -0.02845 129 4ZZ 0.04525 -0.01195 0.01388 -0.00553 0.02501 130 4XY 0.00711 -0.00537 -0.03825 -0.04395 0.00453 131 4XZ 0.01255 -0.00701 0.00776 0.04933 0.01999 132 4YZ 0.00683 -0.01077 -0.05635 0.01245 0.01801 133 15 H 1S -0.22616 0.18624 -0.18356 0.03709 -0.21036 134 2S -0.16451 -1.07425 0.63834 -0.14511 0.60059 135 16 H 1S 0.23899 -0.19240 -0.17875 0.03739 0.21227 136 2S 0.12992 1.08977 0.64130 -0.16016 -0.60794 137 17 H 1S -0.06805 0.20088 -0.32146 0.27048 -0.01730 138 2S -0.48068 -0.59167 0.85272 -0.51146 -0.29433 139 18 H 1S 0.07616 -0.19803 -0.31738 0.27520 0.01834 140 2S 0.46902 0.58014 0.85066 -0.53126 0.29772 141 19 C 1S -0.00015 -0.00052 -0.01326 -0.04118 -0.00034 142 2S -0.00513 0.00761 -0.00252 -0.00771 0.00067 143 2PX 0.00612 -0.00460 -0.02597 0.03681 0.00124 144 2PY -0.00594 -0.01136 0.00035 0.00069 -0.00179 145 2PZ -0.00655 0.00912 0.13166 0.14865 0.00096 146 3S 0.00806 -0.01312 0.13461 0.18277 -0.00099 147 3PX -0.01201 0.00615 -0.06069 -0.56802 -0.00728 148 3PY -0.05123 0.04673 -0.00201 -0.00214 0.01682 149 3PZ 0.02102 -0.02453 -0.44446 -0.47073 -0.00163 150 4XX -0.00001 0.00039 0.00700 0.04308 0.00056 151 4YY -0.00156 0.00209 0.04558 0.06997 0.00059 152 4ZZ 0.00053 -0.00201 -0.05305 -0.14158 -0.00138 153 4XY -0.02088 0.00556 -0.00030 -0.00011 -0.00324 154 4XZ 0.00094 -0.00097 -0.03649 -0.04511 -0.00040 155 4YZ -0.00239 -0.00244 -0.00032 -0.00057 0.00532 156 20 O 1S 0.00071 -0.00386 0.00830 0.01145 0.00112 157 2S -0.06758 -0.03510 -0.04365 -0.19087 0.06080 158 2PX -0.04709 -0.02606 -0.05357 -0.08927 -0.04459 159 2PY -0.04687 -0.01103 -0.10523 -0.18132 0.03359 160 2PZ 0.13831 0.04251 -0.08252 -0.22092 0.06601 161 3S 0.13782 0.27654 -0.05624 0.14094 -0.21504 162 3PX 0.05166 -0.11898 0.04005 0.12184 0.07084 163 3PY 0.01298 -0.02540 0.24874 0.31165 0.02373 164 3PZ -0.06233 0.05777 0.04898 0.19687 -0.07299 165 4XX -0.03765 0.00574 0.01054 -0.04864 0.01347 166 4YY -0.02097 -0.01029 -0.06116 -0.10297 -0.00154 167 4ZZ -0.00365 -0.02756 0.01144 -0.01938 0.03802 168 4XY 0.00245 0.01542 0.00023 0.02964 -0.01284 169 4XZ 0.01078 -0.00677 0.01621 0.03221 0.01091 170 4YZ -0.00986 -0.00324 -0.01934 -0.02378 -0.00774 171 21 O 1S -0.00088 0.00409 0.00829 0.01141 -0.00087 172 2S 0.06574 0.03352 -0.04121 -0.19009 -0.06292 173 2PX 0.04477 0.02448 -0.05395 -0.09157 0.04273 174 2PY -0.05043 -0.00788 0.10332 0.17985 0.03580 175 2PZ -0.13881 -0.04528 -0.08465 -0.21821 -0.07006 176 3S -0.13867 -0.27001 -0.06261 0.14003 0.21382 177 3PX -0.04469 0.11662 0.04030 0.12181 -0.06703 178 3PY 0.01751 -0.02937 -0.24820 -0.31050 0.01962 179 3PZ 0.06130 -0.05321 0.05054 0.19714 0.07677 180 4XX 0.03605 -0.00540 0.01163 -0.04805 -0.01392 181 4YY 0.02221 0.00764 -0.06047 -0.10299 0.00007 182 4ZZ 0.00213 0.02872 0.01185 -0.01929 -0.03776 183 4XY 0.00155 0.01549 -0.00006 -0.02960 -0.01335 184 4XZ -0.01255 0.00910 0.01590 0.03224 -0.01055 185 4YZ -0.01094 -0.00155 0.01960 0.02458 -0.00725 186 22 H 1S -0.00210 0.00023 -0.01778 0.06391 0.00097 187 2S 0.01014 -0.00641 -0.12175 0.02080 0.00211 188 23 H 1S 0.00154 -0.00984 -0.22123 -0.60416 -0.00604 189 2S -0.01844 0.02834 0.44671 0.78082 0.00637 96 97 98 99 100 V V V V V Eigenvalues -- 0.87107 0.88314 0.88686 0.88749 0.89810 1 1 C 1S 0.01083 -0.00851 0.02581 0.00574 0.01041 2 2S 0.01968 0.26806 -0.30125 -0.15278 -0.01019 3 2PX -0.01642 -0.14575 -0.08137 0.05431 0.04368 4 2PY -0.09982 0.43659 -0.43093 -0.15488 -0.31281 5 2PZ -0.08100 -0.21587 0.05906 -0.09098 0.00028 6 3S 0.28835 0.43875 0.81350 0.22865 -0.13614 7 3PX 0.17815 0.60854 -0.09674 0.39179 -0.07778 8 3PY 0.28965 -1.34519 1.16994 0.62420 0.84542 9 3PZ 0.60199 1.71142 0.03630 0.85752 -0.17395 10 4XX 0.03528 0.03373 -0.01494 0.00673 -0.01942 11 4YY -0.00585 -0.05901 0.06182 -0.00105 0.04121 12 4ZZ -0.01173 0.07532 -0.06108 -0.03650 -0.03766 13 4XY -0.02077 -0.02389 0.02063 0.02119 0.00507 14 4XZ 0.03942 0.02322 0.01426 0.00604 0.01776 15 4YZ -0.03617 -0.04958 -0.00237 -0.02610 0.01929 16 2 C 1S -0.01397 -0.00290 -0.00740 -0.02273 0.00801 17 2S 0.37055 0.18323 0.06402 -0.28739 0.05200 18 2PX -0.25679 -0.34781 -0.23902 0.19045 -0.04188 19 2PY 0.11074 -0.06023 -0.00137 -0.04546 -0.06972 20 2PZ 0.12042 0.06857 0.42205 -0.07226 0.18312 21 3S -0.41766 -0.40294 0.18728 1.24292 0.05042 22 3PX 0.58516 1.25070 0.64780 -0.05853 0.23218 23 3PY -0.11253 0.78240 -0.12257 0.43296 0.01355 24 3PZ -0.06215 -0.09792 -1.26749 0.19093 -0.37256 25 4XX -0.04396 -0.01030 -0.02973 -0.01913 -0.00178 26 4YY 0.06745 0.00689 0.00282 -0.00511 -0.00085 27 4ZZ 0.03187 0.02456 0.03625 -0.03303 0.02301 28 4XY 0.07811 0.03991 -0.00936 -0.05279 -0.02850 29 4XZ 0.01421 0.00638 0.04077 0.03041 0.02395 30 4YZ 0.02731 0.02189 -0.02248 0.06898 -0.00755 31 3 C 1S -0.01413 0.00440 0.00344 -0.02355 0.00815 32 2S 0.37262 -0.15926 -0.10998 -0.28340 0.04818 33 2PX -0.25444 0.33492 0.27016 0.17142 -0.03872 34 2PY -0.11282 -0.06303 0.00586 0.03766 0.07004 35 2PZ 0.12005 -0.06981 -0.43051 -0.00119 0.18275 36 3S -0.41889 0.30661 0.02417 1.27527 0.05399 37 3PX 0.58070 -1.24956 -0.65599 -0.04582 0.21776 38 3PY 0.12335 0.80548 -0.18596 -0.32859 -0.00798 39 3PZ -0.06316 0.09792 1.28769 -0.04345 -0.37081 40 4XX -0.04326 0.01164 0.02603 -0.02342 -0.00241 41 4YY 0.06707 -0.00553 -0.00356 -0.00453 -0.00080 42 4ZZ 0.03172 -0.02279 -0.04107 -0.02837 0.02309 43 4XY -0.07871 0.03585 -0.00071 0.05632 0.02878 44 4XZ 0.01473 -0.00939 -0.03517 0.03641 0.02326 45 4YZ -0.02753 0.02552 -0.03379 -0.06249 0.00787 46 4 C 1S 0.01125 0.00777 -0.02444 0.01051 0.01038 47 2S 0.01636 -0.25712 0.26881 -0.22158 -0.01347 48 2PX -0.01498 0.14181 0.09297 0.05273 0.04296 49 2PY 0.09945 0.42253 -0.39226 0.25480 0.31326 50 2PZ -0.08522 0.21826 -0.07260 -0.06340 0.00132 51 3S 0.31190 -0.44247 -0.75611 0.34666 -0.13848 52 3PX 0.17177 -0.62820 0.15455 0.30598 -0.07801 53 3PY -0.28847 -1.28976 1.03749 -0.89926 -0.84761 54 3PZ 0.61590 -1.75471 0.09780 0.71815 -0.18988 55 4XX 0.03527 -0.03378 0.01520 0.00227 -0.01928 56 4YY -0.00586 0.05785 -0.06066 0.01280 0.04116 57 4ZZ -0.01137 -0.07180 0.05380 -0.05130 -0.03821 58 4XY 0.02126 -0.02238 0.01681 -0.02598 -0.00514 59 4XZ 0.03958 -0.02336 -0.01325 0.00696 0.01731 60 4YZ 0.03720 -0.05120 0.00205 0.02230 -0.01953 61 5 C 1S 0.01418 -0.00445 -0.00718 -0.00477 -0.01478 62 2S 0.09757 -0.03403 0.17658 0.05037 0.29899 63 2PX -0.07851 0.03333 0.01354 0.13637 0.21624 64 2PY -0.00459 0.29626 0.01387 -0.17583 -0.16736 65 2PZ -0.21113 0.31810 0.10428 0.15869 0.37351 66 3S -0.55850 0.47452 -0.87810 -0.84556 -0.47917 67 3PX 0.04892 -0.19227 0.05869 -0.25665 -0.46115 68 3PY 0.36638 -1.60696 -0.20200 0.85260 0.39136 69 3PZ 0.39721 -2.03374 -0.17621 -0.50462 -1.02355 70 4XX -0.03486 0.00736 0.02451 0.01658 0.02336 71 4YY -0.00643 -0.04871 0.00055 -0.03554 0.01298 72 4ZZ 0.05454 0.05125 -0.01578 0.02099 0.01103 73 4XY -0.03630 0.00173 -0.00362 -0.04532 0.03698 74 4XZ -0.01274 0.02709 0.01261 0.03606 -0.04877 75 4YZ -0.06119 -0.00264 0.01615 -0.01944 0.06757 76 6 C 1S 0.01384 0.00507 0.00644 -0.00555 -0.01468 77 2S 0.10258 0.02613 -0.16571 0.08176 0.29911 78 2PX -0.07641 -0.04719 0.00908 0.13351 0.21573 79 2PY -0.00305 0.28018 0.04306 0.19381 0.17031 80 2PZ -0.20236 -0.33576 -0.08239 0.15148 0.37110 81 3S -0.57660 -0.41242 0.72291 -1.01359 -0.47840 82 3PX 0.04261 0.22582 -0.09711 -0.23074 -0.45846 83 3PY -0.34087 -1.53957 -0.35112 -0.92872 -0.41054 84 3PZ 0.36808 2.08426 0.10990 -0.38048 -1.00654 85 4XX -0.03473 -0.00893 -0.02204 0.01950 0.02339 86 4YY -0.00686 0.05081 -0.00615 -0.03083 0.01277 87 4ZZ 0.05533 -0.05255 0.01905 0.01433 0.01118 88 4XY 0.03605 -0.00134 0.00406 0.04579 -0.03702 89 4XZ -0.01277 -0.02906 -0.00583 0.03562 -0.04847 90 4YZ 0.06078 -0.00281 0.01979 0.01660 -0.06789 91 7 H 1S 0.02237 -0.27661 0.29988 0.06420 0.32268 92 2S -0.18739 1.13560 -1.16339 -0.50716 -0.76935 93 8 H 1S -0.39831 -0.15727 -0.25445 0.01240 0.08373 94 2S 0.84695 0.80021 0.80785 -0.47296 0.16508 95 9 H 1S -0.39885 0.15691 0.25248 -0.02173 0.08538 96 2S 0.84601 -0.76906 -0.88106 -0.38103 0.15674 97 10 H 1S 0.02289 0.26779 -0.28173 0.13075 0.32392 98 2S -0.18914 -1.08720 1.05029 -0.77132 -0.77191 99 11 H 1S 0.31927 -0.01359 -0.01797 0.16666 -0.28548 100 2S -0.31318 0.34724 0.21031 0.50675 1.19001 101 12 H 1S 0.31598 0.00663 0.04911 0.16158 -0.28554 102 2S -0.30120 -0.39933 -0.13354 0.51220 1.18703 103 13 C 1S -0.00413 0.00428 -0.00662 0.00186 -0.00834 104 2S 0.09570 0.14887 0.08459 -0.34761 0.33109 105 2PX 0.07281 0.03845 0.04647 0.05506 -0.07186 106 2PY 0.09958 0.12842 0.07617 -0.17159 0.12843 107 2PZ -0.19767 -0.18885 -0.28861 0.32639 -0.20355 108 3S -0.34320 -0.46438 -0.01873 0.87110 -0.62682 109 3PX -0.06838 -0.09638 0.06533 -0.28622 0.16958 110 3PY -0.27625 -0.26350 -0.51379 0.42377 -0.30787 111 3PZ 0.38665 0.47906 0.96578 -0.72941 0.50306 112 4XX 0.01958 0.01191 0.02261 -0.05662 0.01788 113 4YY -0.00429 0.01258 0.01749 -0.02182 0.02582 114 4ZZ 0.00862 -0.00233 -0.01611 0.02496 0.00160 115 4XY 0.00216 0.00372 -0.00271 -0.03253 0.05050 116 4XZ 0.02361 -0.00263 -0.00246 0.04299 -0.00373 117 4YZ 0.03162 0.00972 0.01546 -0.01773 0.04219 118 14 C 1S -0.00427 -0.00456 0.00690 0.00014 -0.00822 119 2S 0.09712 -0.12569 -0.14392 -0.33777 0.32461 120 2PX 0.07395 -0.04387 -0.03682 0.05878 -0.07196 121 2PY -0.09867 0.11646 0.10542 0.16618 -0.12795 122 2PZ -0.20198 0.16678 0.34342 0.28180 -0.19810 123 3S -0.34673 0.40269 0.16914 0.89156 -0.60888 124 3PX -0.07323 0.11825 -0.11260 -0.26213 0.17286 125 3PY 0.27628 -0.23576 -0.58194 -0.34850 0.30720 126 3PZ 0.40403 -0.43114 -1.08119 -0.57427 0.49042 127 4XX 0.01932 -0.00799 -0.03148 -0.05244 0.01754 128 4YY -0.00468 -0.01130 -0.02146 -0.01921 0.02526 129 4ZZ 0.00934 0.00043 0.02058 0.02163 0.00183 130 4XY -0.00203 0.00183 0.00346 0.03280 -0.05050 131 4XZ 0.02382 -0.00045 0.00995 0.04181 -0.00350 132 4YZ -0.03157 0.00821 0.01841 0.01543 -0.04192 133 15 H 1S -0.09662 -0.08283 -0.18291 0.19172 -0.22760 134 2S 0.45058 0.54708 0.85771 -0.97555 0.76603 135 16 H 1S -0.09536 0.06873 0.21524 0.16077 -0.22383 136 2S 0.45927 -0.48126 -1.01746 -0.84436 0.75204 137 17 H 1S -0.01922 0.07772 0.06756 -0.36903 0.05088 138 2S 0.00443 -0.25327 -0.94102 0.17809 -0.34370 139 18 H 1S -0.02043 -0.05477 -0.12838 -0.35936 0.05354 140 2S 0.01036 0.25396 0.96258 0.02837 -0.34361 141 19 C 1S 0.01110 0.00034 -0.00082 -0.00724 0.01545 142 2S -0.64868 0.00829 -0.02890 -0.32637 -0.02728 143 2PX -0.24726 0.00219 -0.00558 -0.07576 0.05324 144 2PY -0.00036 -0.00611 0.01476 -0.00165 -0.00020 145 2PZ -0.10124 0.00198 -0.00852 -0.09886 -0.11204 146 3S 1.61464 -0.02198 0.07337 0.83845 0.17155 147 3PX 0.43778 0.00346 -0.00695 -0.05361 -0.30470 148 3PY -0.00002 0.05125 -0.04892 0.00624 0.00060 149 3PZ -0.09259 0.00037 0.00727 0.08060 0.10020 150 4XX 0.00928 -0.00052 0.00075 0.00921 0.01208 151 4YY -0.04308 0.00012 -0.00165 -0.01727 0.03357 152 4ZZ 0.00003 0.00116 -0.00197 -0.02059 -0.00316 153 4XY -0.00006 -0.00193 -0.00568 0.00047 -0.00019 154 4XZ -0.01453 -0.00023 0.00078 0.00955 -0.02916 155 4YZ 0.00026 -0.00768 -0.00076 -0.00011 -0.00022 156 20 O 1S 0.00440 0.00013 0.00187 -0.00424 0.00944 157 2S -0.10675 0.01394 -0.03748 -0.14714 0.01611 158 2PX 0.01408 0.04891 0.06198 0.06611 -0.04922 159 2PY -0.15105 -0.01687 -0.02051 -0.13066 -0.13992 160 2PZ -0.01871 -0.03885 -0.06834 -0.14970 0.04898 161 3S -0.02609 0.00709 -0.06934 0.24548 -0.23088 162 3PX -0.04503 -0.05878 0.01243 -0.13997 0.14243 163 3PY 0.30531 0.03693 0.06369 0.10213 0.28809 164 3PZ -0.03436 -0.03287 0.00905 0.14553 -0.11586 165 4XX -0.03392 0.00851 -0.01760 -0.04279 0.01366 166 4YY -0.03802 0.00028 -0.01690 -0.03278 -0.02379 167 4ZZ -0.03798 0.00426 0.00195 -0.07265 0.02031 168 4XY 0.02205 -0.01034 -0.01843 0.02011 -0.00656 169 4XZ -0.01813 0.01177 -0.00019 -0.02061 0.00802 170 4YZ 0.01669 0.00830 0.00778 0.01217 -0.02151 171 21 O 1S 0.00447 0.00013 -0.00257 -0.00378 0.00946 172 2S -0.10677 -0.00358 0.01043 -0.15133 0.01726 173 2PX 0.01496 -0.05351 -0.05081 0.07087 -0.05118 174 2PY 0.15142 -0.02604 0.00164 0.13035 0.13869 175 2PZ -0.02122 0.05061 0.03945 -0.15481 0.04975 176 3S -0.02856 -0.02460 0.11215 0.22420 -0.23454 177 3PX -0.04404 0.06770 -0.03520 -0.12819 0.14508 178 3PY -0.30603 0.04382 0.04501 -0.10854 -0.28677 179 3PZ -0.03314 0.02145 0.01869 0.14515 -0.11391 180 4XX -0.03383 -0.00556 0.00966 -0.04560 0.01401 181 4YY -0.03788 0.00236 0.01064 -0.03494 -0.02335 182 4ZZ -0.03808 0.00051 -0.01479 -0.07102 0.02054 183 4XY -0.02200 -0.00908 -0.02197 -0.01727 0.00638 184 4XZ -0.01823 -0.01060 -0.00335 -0.02111 0.00775 185 4YZ -0.01686 0.00870 0.00518 -0.01273 0.02193 186 22 H 1S 0.22003 -0.00450 0.01138 0.13970 0.05829 187 2S -0.85745 0.00723 -0.02156 -0.26621 0.10339 188 23 H 1S 0.23453 0.00338 -0.00370 -0.02583 0.11090 189 2S -0.43813 0.00106 -0.01766 -0.20849 -0.18258 101 102 103 104 105 V V V V V Eigenvalues -- 0.92708 0.94872 0.95822 0.96507 1.00632 1 1 C 1S -0.00217 -0.00707 -0.00930 0.00550 -0.00605 2 2S 0.25809 -0.37067 0.13896 -0.06181 -0.11914 3 2PX 0.04624 0.02698 -0.01703 -0.02242 0.02721 4 2PY 0.31961 -0.28704 0.16626 -0.09727 -0.05757 5 2PZ -0.06363 0.00596 0.29539 -0.03787 0.20153 6 3S -0.53851 0.96022 -1.35353 0.24333 0.68489 7 3PX -0.13494 -0.20725 -0.15331 0.25009 -0.46631 8 3PY -0.54753 0.45506 -0.17190 0.22843 0.39082 9 3PZ -0.00336 -0.18974 -2.09927 0.19685 -0.44427 10 4XX -0.00069 -0.02700 0.07328 -0.00746 -0.00221 11 4YY -0.03552 0.00612 -0.02984 0.00843 -0.05843 12 4ZZ 0.07991 -0.03780 -0.05956 0.00346 0.04120 13 4XY -0.01618 0.00430 0.04215 0.02798 -0.05540 14 4XZ -0.00873 -0.03299 -0.01116 0.03177 0.00800 15 4YZ 0.00943 -0.00232 -0.02921 -0.00138 0.03521 16 2 C 1S 0.00766 0.00763 -0.00347 -0.02619 -0.00610 17 2S -0.19626 -0.45568 0.10265 0.73474 0.06208 18 2PX 0.16174 0.29384 -0.08169 -0.22463 -0.08807 19 2PY 0.00839 -0.18406 0.12232 0.20798 0.14390 20 2PZ -0.18047 0.19972 0.03823 -0.27284 0.09070 21 3S 0.21895 0.85956 -0.56001 -1.58983 -0.08648 22 3PX -0.36932 -0.53940 -0.47673 0.41376 0.16827 23 3PY -0.00203 0.11534 -0.82602 -0.26694 -0.98585 24 3PZ 0.29210 -0.29502 0.22724 0.68567 -0.61469 25 4XX 0.02818 -0.00603 -0.09425 0.02119 0.05765 26 4YY -0.03698 -0.08255 0.01443 0.04797 0.01529 27 4ZZ -0.01686 0.01274 0.08580 0.00372 -0.06496 28 4XY 0.01240 -0.01112 0.02485 0.01390 0.00520 29 4XZ -0.02738 -0.04188 -0.00196 0.07397 -0.02027 30 4YZ -0.02279 -0.05374 -0.02067 0.01788 0.01334 31 3 C 1S 0.00770 0.00743 0.00350 0.02608 0.00631 32 2S -0.19674 -0.45205 -0.10361 -0.73986 -0.05326 33 2PX 0.16239 0.29207 0.08085 0.22631 0.08688 34 2PY -0.00753 0.18548 0.12227 0.21044 0.14307 35 2PZ -0.18240 0.19780 -0.03814 0.27269 -0.09317 36 3S 0.22175 0.85575 0.55931 1.60304 0.06707 37 3PX -0.36768 -0.53387 0.48275 -0.41679 -0.16324 38 3PY -0.00401 -0.12174 -0.82250 -0.27289 -0.98136 39 3PZ 0.30039 -0.29050 -0.22779 -0.68412 0.62012 40 4XX 0.02839 -0.00629 0.09383 -0.02191 -0.05728 41 4YY -0.03703 -0.08205 -0.01460 -0.04842 -0.01421 42 4ZZ -0.01696 0.01281 -0.08537 -0.00347 0.06506 43 4XY -0.01215 0.01137 0.02563 0.01404 0.00512 44 4XZ -0.02767 -0.04143 0.00102 -0.07415 0.02080 45 4YZ 0.02265 0.05367 -0.02149 0.01753 0.01367 46 4 C 1S -0.00221 -0.00699 0.00935 -0.00539 0.00599 47 2S 0.25969 -0.37081 -0.13855 0.06073 0.11694 48 2PX 0.04700 0.02589 0.01676 0.02133 -0.02700 49 2PY -0.32071 0.28863 0.16594 -0.09644 -0.05800 50 2PZ -0.06352 0.00335 -0.29555 0.03898 -0.20330 51 3S -0.54408 0.96609 1.34733 -0.24658 -0.66959 52 3PX -0.13199 -0.20227 0.14917 -0.24916 0.46552 53 3PY 0.54802 -0.45981 -0.17218 0.22305 0.39749 54 3PZ 0.00135 -0.17574 2.10216 -0.19779 0.44873 55 4XX -0.00083 -0.02708 -0.07337 0.00742 0.00245 56 4YY -0.03566 0.00629 0.02990 -0.00809 0.05763 57 4ZZ 0.08023 -0.03762 0.05958 -0.00393 -0.04046 58 4XY 0.01645 -0.00485 0.04150 0.02787 -0.05564 59 4XZ -0.00869 -0.03272 0.01132 -0.03182 -0.00863 60 4YZ -0.00946 0.00229 -0.02913 -0.00134 0.03475 61 5 C 1S -0.00194 -0.00242 0.00219 0.00011 0.00927 62 2S 0.27821 -0.29957 0.40761 -0.19044 0.43857 63 2PX -0.06537 -0.15213 -0.01358 0.05876 -0.07477 64 2PY -0.12064 0.12508 -0.26275 -0.06517 0.11032 65 2PZ 0.07479 -0.20728 -0.00692 -0.04098 0.05277 66 3S -0.51714 0.71535 -1.25954 0.66414 -2.16817 67 3PX 0.13371 0.24526 0.27938 -0.09087 -0.04638 68 3PY 0.08417 -0.22382 1.85445 0.09235 -0.95801 69 3PZ -0.03798 0.31464 1.07712 0.04373 -0.40683 70 4XX 0.02868 -0.00779 0.02750 -0.00812 0.03060 71 4YY 0.03860 -0.03135 0.04488 0.00666 -0.01126 72 4ZZ -0.02713 0.00066 -0.01217 -0.01125 0.03395 73 4XY 0.01904 0.00941 0.00623 0.00989 -0.02707 74 4XZ 0.00267 0.00700 -0.02310 -0.01215 0.03793 75 4YZ 0.05392 -0.03259 -0.00771 0.00527 -0.03451 76 6 C 1S -0.00195 -0.00242 -0.00214 -0.00012 -0.00914 77 2S 0.27752 -0.30224 -0.40467 0.18569 -0.43150 78 2PX -0.06671 -0.15098 0.01721 -0.05952 0.07517 79 2PY 0.11913 -0.12589 -0.26190 -0.06608 0.11156 80 2PZ 0.07403 -0.20642 0.00907 0.04009 -0.05316 81 3S -0.51792 0.72462 1.25436 -0.65514 2.14958 82 3PX 0.13678 0.24203 -0.29287 0.09105 0.05035 83 3PY -0.07476 0.23282 1.84968 0.09344 -0.96133 84 3PZ -0.03761 0.30776 -1.08425 -0.04346 0.41244 85 4XX 0.02887 -0.00777 -0.02746 0.00811 -0.03054 86 4YY 0.03802 -0.03135 -0.04452 -0.00720 0.01184 87 4ZZ -0.02698 0.00050 0.01227 0.01132 -0.03390 88 4XY -0.01904 -0.00939 0.00631 0.01036 -0.02798 89 4XZ 0.00291 0.00674 0.02284 0.01212 -0.03751 90 4YZ -0.05388 0.03249 -0.00774 0.00570 -0.03459 91 7 H 1S -0.29222 0.13177 -0.12450 0.07654 -0.11392 92 2S 0.75556 -0.63031 0.41033 -0.30141 -0.04649 93 8 H 1S 0.13828 0.23812 -0.30689 -0.46474 0.07179 94 2S -0.46337 -0.67035 0.43911 0.89604 0.26585 95 9 H 1S 0.13957 0.23489 0.30848 0.46523 -0.07240 96 2S -0.46697 -0.66426 -0.43846 -0.90147 -0.26106 97 10 H 1S -0.29310 0.13234 0.12444 -0.07634 0.11369 98 2S 0.75865 -0.63483 -0.41266 0.29839 0.04666 99 11 H 1S -0.24562 0.11639 -0.18972 -0.01742 0.17062 100 2S 0.40667 -0.56119 0.47097 -0.07677 0.10945 101 12 H 1S -0.24529 0.11601 0.18918 0.01937 -0.17148 102 2S 0.40282 -0.56147 -0.46446 0.07191 -0.10543 103 13 C 1S -0.00024 -0.00237 0.01252 0.00564 -0.01362 104 2S 0.02194 0.03064 -0.12392 0.08349 -0.71251 105 2PX 0.10475 0.08340 -0.08641 -0.02461 0.08323 106 2PY 0.03933 0.03154 0.04107 -0.06981 0.05657 107 2PZ 0.03618 -0.05936 0.10731 0.15363 0.13888 108 3S -0.01805 -0.25285 0.35631 -0.45126 3.01023 109 3PX -0.14712 -0.19323 0.76527 -0.13281 0.44316 110 3PY -0.09045 -0.17533 -0.17243 0.49960 -1.08662 111 3PZ -0.02962 0.10988 -0.20410 -0.67867 -0.03568 112 4XX 0.01692 -0.00691 -0.01890 0.00048 -0.02488 113 4YY -0.01421 -0.00089 0.00271 -0.00624 -0.00502 114 4ZZ 0.01317 -0.00092 0.01844 0.00659 -0.00144 115 4XY 0.02249 -0.03565 -0.00275 -0.00564 -0.00218 116 4XZ 0.01903 0.01044 -0.01634 0.01337 0.01462 117 4YZ -0.01531 0.06710 -0.01404 -0.00294 -0.02217 118 14 C 1S -0.00033 -0.00236 -0.01270 -0.00561 0.01382 119 2S 0.01897 0.03700 0.12310 -0.08484 0.71306 120 2PX 0.10444 0.08324 0.08547 0.02608 -0.08228 121 2PY -0.04076 -0.03005 0.04056 -0.06956 0.05618 122 2PZ 0.03719 -0.06056 -0.10826 -0.15354 -0.13950 123 3S -0.00442 -0.27967 -0.34853 0.45418 -3.00988 124 3PX -0.14702 -0.20021 -0.76606 0.12953 -0.44513 125 3PY 0.09748 0.16457 -0.17342 0.50012 -1.08736 126 3PZ -0.03184 0.10701 0.20900 0.67613 0.04136 127 4XX 0.01688 -0.00645 0.01880 -0.00050 0.02506 128 4YY -0.01389 -0.00159 -0.00288 0.00626 0.00478 129 4ZZ 0.01282 -0.00048 -0.01835 -0.00671 0.00206 130 4XY -0.02235 0.03579 -0.00350 -0.00534 -0.00197 131 4XZ 0.01884 0.01029 0.01609 -0.01336 -0.01431 132 4YZ 0.01533 -0.06725 -0.01352 -0.00321 -0.02237 133 15 H 1S 0.01467 -0.11509 0.21338 0.03525 0.25227 134 2S -0.01882 0.35393 -0.27383 -0.56344 -0.56821 135 16 H 1S 0.01488 -0.11832 -0.21291 -0.03530 -0.25097 136 2S -0.01992 0.35721 0.27555 0.56137 0.56843 137 17 H 1S 0.07853 0.38664 0.24429 -0.48108 -0.24305 138 2S 0.11884 -0.73291 0.04225 1.19041 0.21265 139 18 H 1S 0.07836 0.38438 -0.24393 0.48196 0.24246 140 2S 0.12183 -0.73003 -0.04337 -1.19438 -0.20451 141 19 C 1S 0.00600 -0.00791 0.00011 -0.00006 0.00000 142 2S -0.77798 -0.39856 0.00301 -0.00107 0.00033 143 2PX -0.31049 -0.23413 0.00107 -0.00106 0.00056 144 2PY -0.00087 0.00015 -0.09040 -0.00518 0.14955 145 2PZ -0.28355 0.00415 0.00044 0.00039 -0.00059 146 3S 2.13919 1.04991 -0.00737 0.00297 -0.00256 147 3PX 0.31453 0.58878 -0.00268 0.00273 -0.00086 148 3PY 0.00096 -0.00150 0.09355 0.04704 -0.59035 149 3PZ 0.33461 -0.18662 -0.00001 -0.00154 0.00090 150 4XX -0.01638 -0.04340 0.00037 -0.00014 -0.00012 151 4YY -0.05397 -0.03983 0.00066 -0.00013 -0.00012 152 4ZZ 0.02124 0.02713 -0.00051 0.00004 0.00013 153 4XY 0.00005 0.00000 0.02207 0.00857 -0.06572 154 4XZ -0.01886 -0.00800 -0.00003 -0.00001 -0.00011 155 4YZ 0.00027 0.00023 0.07402 -0.01251 0.01678 156 20 O 1S 0.00359 -0.00148 0.00067 -0.00201 -0.00013 157 2S -0.08153 -0.02135 0.21333 -0.01613 -0.29356 158 2PX -0.07063 0.01873 0.08875 -0.05460 0.05456 159 2PY -0.17156 0.00462 0.22770 -0.01455 -0.17198 160 2PZ 0.03285 -0.04714 -0.15617 0.09051 -0.23164 161 3S -0.01771 0.07422 -0.58719 0.18770 0.26921 162 3PX 0.03223 -0.13411 -0.07623 -0.02439 0.16749 163 3PY 0.31258 0.01857 -0.29865 -0.02316 0.36418 164 3PZ -0.09506 0.04312 0.29730 -0.08452 0.47385 165 4XX -0.02848 0.01878 0.06009 0.00379 -0.13483 166 4YY -0.02254 -0.01113 0.03328 0.00173 -0.07126 167 4ZZ -0.04101 -0.02649 0.09956 -0.02048 -0.06867 168 4XY 0.03118 0.00269 0.00396 0.01129 -0.00327 169 4XZ -0.00189 -0.00603 -0.01008 0.00625 -0.04931 170 4YZ 0.02086 0.02424 -0.00459 0.00149 -0.01214 171 21 O 1S 0.00359 -0.00154 -0.00057 0.00196 0.00013 172 2S -0.08139 -0.02190 -0.21254 0.01607 0.29372 173 2PX -0.07091 0.01943 -0.08904 0.05470 -0.05415 174 2PY 0.17190 -0.00451 0.22897 -0.01532 -0.17110 175 2PZ 0.03237 -0.04667 0.15607 -0.09011 0.22859 176 3S -0.01835 0.07945 0.58399 -0.18648 -0.26959 177 3PX 0.03219 -0.13741 0.07865 0.02325 -0.16710 178 3PY -0.31390 -0.01748 -0.30057 -0.02151 0.36248 179 3PZ -0.09390 0.04112 -0.29699 0.08424 -0.46998 180 4XX -0.02847 0.01868 -0.05993 -0.00375 0.13509 181 4YY -0.02274 -0.01131 -0.03319 -0.00173 0.07124 182 4ZZ -0.04078 -0.02654 -0.09895 0.02032 0.06866 183 4XY -0.03110 -0.00282 0.00409 0.01122 -0.00301 184 4XZ -0.00175 -0.00573 0.01008 -0.00626 0.04916 185 4YZ -0.02087 -0.02449 -0.00433 0.00155 -0.01256 186 22 H 1S 0.26872 0.02192 -0.00005 -0.00003 -0.00006 187 2S -0.83663 -0.62897 0.00319 -0.00258 0.00133 188 23 H 1S 0.40336 0.16946 -0.00092 0.00016 0.00055 189 2S -1.05219 -0.28135 0.00268 0.00032 0.00002 106 107 108 109 110 V V V V V Eigenvalues -- 1.02648 1.03609 1.06062 1.11796 1.11969 1 1 C 1S -0.02064 0.00006 -0.00982 -0.01185 -0.02207 2 2S -0.43799 -0.28192 0.22083 -0.06067 -0.79982 3 2PX 0.02041 -0.06881 0.18347 0.04038 -0.02543 4 2PY -0.10066 -0.07408 0.05667 0.14076 0.05402 5 2PZ -0.10809 0.11250 -0.04369 0.00220 -0.03924 6 3S 2.24602 0.27476 -0.47795 0.13669 2.84222 7 3PX 0.10972 -0.10926 -0.18252 -0.19776 -0.20903 8 3PY -0.05279 -0.44592 -0.60989 -0.29351 -0.89385 9 3PZ 1.17508 -0.70882 -0.14882 -0.12630 0.27416 10 4XX -0.02835 -0.09541 -0.05653 0.02179 -0.09585 11 4YY -0.05814 0.08135 0.06954 0.00531 -0.01250 12 4ZZ 0.04064 -0.02521 -0.00265 -0.03103 0.03148 13 4XY -0.02262 0.02804 0.00268 0.06077 -0.04019 14 4XZ -0.02169 -0.01561 0.00841 -0.03616 -0.06211 15 4YZ 0.02442 0.04136 0.00044 -0.00122 0.02277 16 2 C 1S -0.00506 -0.00358 0.00791 0.00776 0.01247 17 2S -0.06264 0.24842 0.12939 0.21324 0.29409 18 2PX 0.00991 -0.09970 -0.05784 -0.15591 0.01252 19 2PY 0.00175 0.00353 -0.00844 0.03859 0.01019 20 2PZ -0.02458 -0.16566 -0.06566 0.08086 -0.20626 21 3S 0.22768 -0.86339 -0.82218 -0.67340 -1.25958 22 3PX 0.06747 -0.19468 0.15645 0.25431 -0.47374 23 3PY 0.05019 -0.01494 0.38184 -0.12179 -0.14933 24 3PZ -0.22498 0.18605 0.13914 -0.36534 0.09866 25 4XX 0.03620 0.03219 0.01130 -0.02391 0.03818 26 4YY -0.00313 0.05048 -0.00040 0.01489 0.03888 27 4ZZ -0.04875 -0.05576 -0.00179 0.04255 -0.03486 28 4XY -0.01137 -0.01551 -0.00626 -0.08952 -0.03651 29 4XZ -0.01179 0.05885 -0.00349 0.04272 -0.00930 30 4YZ 0.01484 -0.08322 -0.01370 0.00761 -0.09098 31 3 C 1S 0.00518 -0.00340 -0.00828 0.00737 0.01266 32 2S 0.06699 0.25139 -0.13482 0.20819 0.29444 33 2PX -0.00999 -0.10268 0.05467 -0.15341 0.01193 34 2PY 0.00209 -0.00332 -0.00806 -0.03876 -0.01075 35 2PZ 0.02333 -0.16656 0.06623 0.08145 -0.20417 36 3S -0.23945 -0.87899 0.83317 -0.64998 -1.24995 37 3PX -0.06979 -0.18164 -0.15472 0.24471 -0.47053 38 3PY 0.05223 -0.00002 0.37725 0.12325 0.17014 39 3PZ 0.22820 0.18964 -0.13973 -0.36724 0.09443 40 4XX -0.03553 0.03301 -0.01054 -0.02510 0.03816 41 4YY 0.00367 0.05091 -0.00009 0.01533 0.03967 42 4ZZ 0.04817 -0.05680 0.00055 0.04260 -0.03523 43 4XY -0.01188 0.01578 -0.00686 0.08955 0.03590 44 4XZ 0.01218 0.05790 0.00493 0.04312 -0.00983 45 4YZ 0.01546 0.08316 -0.01224 -0.00752 0.09036 46 4 C 1S 0.02062 -0.00045 0.01012 -0.01191 -0.02234 47 2S 0.43684 -0.28227 -0.21071 -0.06433 -0.79791 48 2PX -0.02099 -0.06584 -0.18474 0.03978 -0.02588 49 2PY -0.09813 0.07417 0.05552 -0.14012 -0.04612 50 2PZ 0.10913 0.11005 0.04791 0.00163 -0.03503 51 3S -2.24270 0.29492 0.42311 0.15089 2.85841 52 3PX -0.10924 -0.10787 0.18218 -0.19104 -0.21917 53 3PY -0.05583 0.45709 -0.60838 0.28887 0.85998 54 3PZ -1.18441 -0.69050 0.12628 -0.11825 0.26551 55 4XX 0.02751 -0.09700 0.05498 0.02298 -0.09525 56 4YY 0.05844 0.08190 -0.06726 0.00368 -0.01418 57 4ZZ -0.04093 -0.02472 0.00202 -0.03057 0.03249 58 4XY -0.02267 -0.02827 0.00207 -0.06131 0.03947 59 4XZ 0.02212 -0.01485 -0.00770 -0.03711 -0.06100 60 4YZ 0.02428 -0.04203 -0.00004 0.00111 -0.02341 61 5 C 1S 0.01046 -0.01520 -0.00661 -0.01277 0.02261 62 2S 0.11953 -0.44808 -0.37657 -0.21403 0.75378 63 2PX 0.02527 -0.18432 -0.11115 0.02821 0.02346 64 2PY 0.15640 0.18984 -0.06945 -0.06272 0.01414 65 2PZ 0.11303 -0.01176 -0.12517 0.11614 -0.11340 66 3S -0.35104 1.40540 1.81267 0.21269 -1.84852 67 3PX -0.46633 0.36947 0.15939 0.01328 0.18548 68 3PY -1.65077 -0.92594 1.07733 0.06060 0.02913 69 3PZ -1.46845 0.26064 0.40622 -0.20917 1.00225 70 4XX -0.00919 0.01640 0.00577 0.04276 -0.05670 71 4YY -0.02059 -0.01483 0.00833 -0.03132 0.11739 72 4ZZ 0.06404 -0.05963 -0.03995 -0.03558 0.01670 73 4XY -0.01114 0.04402 -0.00039 0.00365 0.10150 74 4XZ 0.01113 0.00536 -0.01664 0.03511 0.00705 75 4YZ -0.01213 0.01349 0.00908 -0.00555 -0.05431 76 6 C 1S -0.01051 -0.01525 0.00594 -0.01263 0.02327 77 2S -0.12173 -0.45775 0.35227 -0.21304 0.77549 78 2PX -0.02792 -0.18452 0.10633 0.02803 0.02633 79 2PY 0.15440 -0.19104 -0.07364 0.06268 -0.01585 80 2PZ -0.11452 -0.01289 0.12622 0.11743 -0.10960 81 3S 0.36213 1.44925 -1.74115 0.20410 -1.95456 82 3PX 0.47742 0.36140 -0.15775 0.01300 0.17169 83 3PY -1.63994 0.92918 1.10185 -0.04469 0.01276 84 3PZ 1.47284 0.24479 -0.41739 -0.21672 0.96979 85 4XX 0.00918 0.01678 -0.00494 0.04271 -0.05522 86 4YY 0.02038 -0.01537 -0.01048 -0.03141 0.11666 87 4ZZ -0.06410 -0.06004 0.03833 -0.03516 0.01820 88 4XY -0.01152 -0.04373 -0.00032 -0.00327 -0.10194 89 4XZ -0.01138 0.00565 0.01676 0.03456 0.00838 90 4YZ -0.01242 -0.01344 0.00778 0.00574 0.05631 91 7 H 1S -0.06163 0.38996 0.15838 -0.08473 0.11910 92 2S -0.23174 -0.28246 0.20491 0.19876 -0.13449 93 8 H 1S 0.06680 -0.18154 0.03764 0.02216 -0.04205 94 2S -0.15384 0.16151 0.07293 0.37809 -0.07206 95 9 H 1S -0.06709 -0.17981 -0.04125 0.01974 -0.03942 96 2S 0.15485 0.16512 -0.07044 0.37241 -0.06708 97 10 H 1S 0.06510 0.39189 -0.15404 -0.08746 0.11266 98 2S 0.22717 -0.28222 -0.20054 0.19787 -0.14819 99 11 H 1S 0.17227 -0.26679 0.01058 -0.06450 -0.16889 100 2S 0.15131 -0.53712 -0.21610 0.12917 -0.01568 101 12 H 1S -0.17339 -0.26345 -0.01425 -0.06526 -0.15813 102 2S -0.15600 -0.54126 0.20121 0.13013 0.00028 103 13 C 1S -0.01876 0.01768 0.00147 0.01790 0.01194 104 2S -0.26041 0.11229 0.45636 0.29710 -0.17504 105 2PX -0.11750 0.06965 -0.12605 -0.12232 0.06618 106 2PY -0.10265 -0.14326 -0.03799 -0.08944 -0.02543 107 2PZ 0.14148 0.23368 0.07004 0.08594 -0.13884 108 3S -0.07004 0.04662 -1.51423 0.10252 0.04215 109 3PX -0.19370 0.01653 0.17407 0.36518 0.05717 110 3PY 0.70546 0.22529 0.64134 0.52101 0.01569 111 3PZ -1.25525 -0.40274 -0.50579 -0.19794 0.07428 112 4XX -0.01498 0.02662 0.05105 0.05234 0.06731 113 4YY -0.01691 0.03051 0.00524 0.05138 -0.02668 114 4ZZ -0.07164 -0.03503 -0.02850 -0.03604 -0.01058 115 4XY 0.00603 0.04504 0.00922 -0.01174 -0.09399 116 4XZ -0.10796 -0.00632 -0.00854 0.01232 -0.02783 117 4YZ 0.01613 -0.04628 -0.01853 0.09187 0.03111 118 14 C 1S 0.01876 0.01756 -0.00156 0.01792 0.01212 119 2S 0.26020 0.11873 -0.45606 0.29402 -0.16940 120 2PX 0.11923 0.06691 0.12593 -0.12009 0.06637 121 2PY -0.10213 0.14571 -0.03556 0.08733 0.02601 122 2PZ -0.13928 0.23454 -0.06658 0.08763 -0.13985 123 3S 0.07590 0.01082 1.51407 0.12004 0.02712 124 3PX 0.19334 0.01764 -0.17662 0.35887 0.06073 125 3PY 0.70786 -0.24741 0.64069 -0.50607 -0.01905 126 3PZ 1.25120 -0.41909 0.49527 -0.20947 0.08603 127 4XX 0.01469 0.02681 -0.05299 0.05340 0.06653 128 4YY 0.01685 0.03079 -0.00416 0.05061 -0.02701 129 4ZZ 0.07192 -0.03650 0.02798 -0.03598 -0.00927 130 4XY 0.00497 -0.04564 0.00828 0.01236 0.09397 131 4XZ 0.10794 -0.00692 0.00868 0.01233 -0.02645 132 4YZ 0.01712 0.04629 -0.01739 -0.09277 -0.03057 133 15 H 1S -0.27945 0.15431 -0.13179 -0.10815 -0.00903 134 2S -0.60511 -0.46204 0.01688 -0.04777 0.08176 135 16 H 1S 0.28155 0.14955 0.13371 -0.11127 -0.00474 136 2S 0.59864 -0.46569 -0.02578 -0.04857 0.08473 137 17 H 1S -0.16495 -0.17156 0.01495 -0.03820 0.01549 138 2S 0.08061 0.44356 0.12385 -0.07149 0.41068 139 18 H 1S 0.16444 -0.17171 -0.01794 -0.03926 0.01722 140 2S -0.07443 0.44583 -0.12661 -0.07600 0.40985 141 19 C 1S -0.00001 0.00025 -0.00004 -0.04622 0.00813 142 2S -0.00085 -0.13092 -0.00250 -0.77469 0.15055 143 2PX -0.00156 -0.27033 -0.00476 -0.05841 0.18945 144 2PY -0.18705 0.00045 0.01271 -0.00113 -0.00039 145 2PZ -0.00031 -0.13087 0.00045 -0.05754 0.01828 146 3S 0.00395 0.73896 0.01456 1.32265 -0.80151 147 3PX 0.00060 0.11695 0.01035 0.19895 -0.11681 148 3PY 0.71660 -0.00406 0.18246 0.00336 0.00445 149 3PZ -0.00129 0.21041 -0.00278 0.04871 -0.09356 150 4XX -0.00002 -0.03466 -0.00080 -0.14436 0.00768 151 4YY 0.00055 0.03118 0.00062 -0.05316 -0.05018 152 4ZZ -0.00063 -0.00640 0.00022 -0.00174 0.05647 153 4XY -0.03498 0.00106 -0.13192 -0.00015 -0.00110 154 4XZ -0.00038 -0.03009 0.00105 -0.16881 0.02024 155 4YZ 0.08536 -0.00084 0.07501 0.00007 0.00104 156 20 O 1S -0.00490 0.00281 0.00758 0.01154 -0.00911 157 2S 0.27112 0.04170 0.04689 0.25387 -0.10850 158 2PX 0.26488 -0.10798 0.33074 -0.07868 0.07657 159 2PY 0.25864 -0.10540 -0.18549 0.24915 0.00323 160 2PZ 0.04129 0.10422 -0.33209 -0.33441 -0.22539 161 3S -0.42225 -0.05814 -0.04108 -0.79981 0.28002 162 3PX -0.65759 0.06970 -0.56264 0.18038 -0.06118 163 3PY -0.48850 0.12640 0.25824 -0.40582 -0.06781 164 3PZ -0.08201 -0.11835 0.42338 0.62075 0.36904 165 4XX 0.04771 0.00511 -0.06532 0.12880 -0.06797 166 4YY 0.02958 -0.00628 0.06749 -0.01470 0.01221 167 4ZZ 0.17067 0.02214 0.06064 0.12159 -0.04363 168 4XY -0.02255 -0.00731 0.01752 -0.03620 -0.00280 169 4XZ 0.02230 0.03628 0.06783 0.01324 -0.02625 170 4YZ -0.01316 -0.00865 0.00536 0.05631 0.06181 171 21 O 1S 0.00505 0.00286 -0.00761 0.01136 -0.00925 172 2S -0.26969 0.04354 -0.04645 0.25016 -0.11168 173 2PX -0.26740 -0.10022 -0.32744 -0.08015 0.07195 174 2PY 0.25986 0.10658 -0.18255 -0.24785 -0.00566 175 2PZ -0.04203 0.09950 0.33741 -0.33428 -0.22278 176 3S 0.41774 -0.05970 0.04303 -0.78549 0.28769 177 3PX 0.66136 0.05464 0.55152 0.18100 -0.05143 178 3PY -0.49009 -0.12605 0.25511 0.40344 0.07233 179 3PZ 0.08371 -0.11358 -0.43079 0.62126 0.36636 180 4XX -0.04693 0.00455 0.06589 0.12715 -0.06732 181 4YY -0.02983 -0.00541 -0.06724 -0.01586 0.01069 182 4ZZ -0.16988 0.02402 -0.06117 0.12101 -0.04581 183 4XY -0.02289 0.00753 0.01823 0.03581 0.00229 184 4XZ -0.02179 0.03724 -0.06771 0.01360 -0.02713 185 4YZ -0.01325 0.00897 0.00562 -0.05601 -0.06210 186 22 H 1S 0.00109 0.22180 0.00015 -0.01196 -0.08328 187 2S -0.00240 -0.35521 -0.00909 -0.41055 0.34619 188 23 H 1S 0.00063 0.14457 0.00165 0.07483 0.05621 189 2S -0.00140 -0.43343 -0.00334 -0.55807 0.13218 111 112 113 114 115 V V V V V Eigenvalues -- 1.15278 1.15489 1.20668 1.21508 1.23713 1 1 C 1S 0.01235 -0.00403 -0.00691 0.02546 0.00337 2 2S 0.02125 -0.50581 -0.41530 0.05163 -0.13576 3 2PX -0.06142 -0.11702 -0.17211 -0.03213 -0.02014 4 2PY 0.01213 0.13436 -0.13526 0.40809 -0.05863 5 2PZ -0.13822 -0.07442 0.00439 -0.02154 -0.05789 6 3S -0.03176 0.57303 1.38686 -1.74119 0.43137 7 3PX 0.45412 0.75215 0.25376 -0.27463 0.02520 8 3PY -0.28906 0.06531 0.40968 -1.63628 0.72872 9 3PZ 0.96057 0.34896 0.31263 0.00128 0.43180 10 4XX -0.03714 0.06334 0.09328 -0.01939 -0.00496 11 4YY 0.02709 -0.07738 -0.09337 0.11317 -0.03082 12 4ZZ 0.02645 -0.03395 -0.01436 -0.05359 0.03156 13 4XY 0.05961 0.05073 -0.04399 -0.00825 -0.07202 14 4XZ -0.01451 -0.07827 0.00168 -0.07586 0.01120 15 4YZ 0.02085 -0.02618 -0.00962 0.05762 -0.02955 16 2 C 1S -0.02075 -0.03616 0.01703 0.00467 0.00045 17 2S -0.27495 -0.43069 0.25965 0.06513 0.16004 18 2PX 0.10409 0.18447 0.10449 -0.09925 -0.01258 19 2PY -0.06341 -0.00641 -0.03218 0.05027 0.00549 20 2PZ -0.08813 -0.03817 -0.02112 -0.01108 0.13599 21 3S 1.28407 1.79079 -0.49886 -0.94879 0.05484 22 3PX -0.11774 -0.86512 -0.12269 0.38523 0.48173 23 3PY 0.55138 0.02306 -0.18755 0.98880 -0.28708 24 3PZ 0.18882 0.33424 0.12213 -0.29733 -0.51001 25 4XX -0.00259 -0.09586 -0.02873 0.04205 0.05982 26 4YY -0.01916 -0.01008 0.02807 -0.01517 0.01996 27 4ZZ -0.02562 0.04213 0.03956 -0.02064 -0.05626 28 4XY -0.00921 -0.01275 0.02511 -0.05600 0.02309 29 4XZ 0.07535 0.01638 -0.06063 -0.01292 -0.03015 30 4YZ -0.05219 0.00041 0.08772 -0.03295 0.02809 31 3 C 1S -0.02291 0.03553 0.01548 -0.00193 0.00183 32 2S -0.30120 0.42214 0.24007 -0.01819 -0.11181 33 2PX 0.11527 -0.17442 0.10043 0.11360 0.02300 34 2PY 0.06475 -0.00181 0.02723 0.05618 0.01006 35 2PZ -0.09145 0.03508 -0.02458 0.01171 -0.13311 36 3S 1.39874 -1.72557 -0.49171 0.86022 -0.14139 37 3PX -0.16660 0.85858 -0.11682 -0.40257 -0.49663 38 3PY -0.55824 -0.00120 0.08628 1.00712 -0.27931 39 3PZ 0.21984 -0.32354 0.10924 0.30231 0.51024 40 4XX -0.00845 0.09303 -0.02884 -0.04430 -0.05618 41 4YY -0.01957 0.00958 0.02520 0.01906 -0.01571 42 4ZZ -0.02304 -0.04039 0.03980 0.02633 0.05640 43 4XY 0.01022 -0.01193 -0.01921 -0.05926 0.02111 44 4XZ 0.07670 -0.01451 -0.05973 0.00739 0.03152 45 4YZ 0.05263 -0.00207 -0.08404 -0.04293 0.03026 46 4 C 1S 0.01214 0.00475 -0.00429 -0.02531 -0.00167 47 2S -0.00554 0.50036 -0.42980 -0.07642 0.17197 48 2PX -0.06913 0.10741 -0.18331 0.01485 0.02618 49 2PY -0.01902 0.13823 0.08671 0.42143 -0.05651 50 2PZ -0.14355 0.06511 0.00060 0.02066 0.05796 51 3S -0.00270 -0.55687 1.20753 1.82793 -0.51712 52 3PX 0.50703 -0.71957 0.26437 0.29254 -0.06156 53 3PY 0.28336 0.05913 -0.24956 -1.67983 0.71934 54 3PZ 0.98917 -0.28256 0.32514 0.01949 -0.46129 55 4XX -0.03320 -0.06026 0.09382 0.03235 0.00648 56 4YY 0.02175 0.07557 -0.08500 -0.12291 0.03130 57 4ZZ 0.02510 0.03349 -0.02124 0.05209 -0.02902 58 4XY -0.06416 0.04714 0.04196 -0.00330 -0.07140 59 4XZ -0.01900 0.07851 -0.01008 0.07502 -0.01103 60 4YZ -0.01956 -0.02565 0.00458 0.05874 -0.03157 61 5 C 1S 0.00639 -0.00006 0.01375 0.00883 -0.04063 62 2S 0.25687 -0.11447 0.21893 0.27899 -0.94966 63 2PX 0.01239 -0.01063 0.02365 -0.10872 -0.15156 64 2PY -0.02448 0.02052 -0.04778 0.06632 -0.05180 65 2PZ -0.04229 0.00986 -0.00429 -0.14843 -0.03830 66 3S -1.06391 0.31688 -0.97738 0.12340 2.87340 67 3PX 0.00016 0.39342 -0.13366 0.38761 0.78678 68 3PY 0.30030 -0.57855 0.44147 0.69749 0.01052 69 3PZ 0.33580 0.60401 0.05914 1.24033 0.82365 70 4XX -0.00273 -0.03034 -0.00847 -0.03414 0.04687 71 4YY 0.03976 -0.00625 0.02200 0.00937 -0.01551 72 4ZZ -0.02201 0.01743 0.02387 0.05299 -0.13534 73 4XY -0.03252 0.02344 -0.01759 -0.00997 -0.00519 74 4XZ 0.04740 -0.06377 -0.05303 -0.01848 -0.02930 75 4YZ -0.01744 0.03952 -0.04245 0.05126 0.05444 76 6 C 1S 0.00651 0.00064 0.01525 -0.00785 0.03968 77 2S 0.25259 0.13236 0.25970 -0.26628 0.93460 78 2PX 0.01248 0.01244 0.01289 0.11105 0.15434 79 2PY 0.02319 0.02472 0.03898 0.07185 -0.05028 80 2PZ -0.04043 -0.01119 -0.01875 0.14970 0.04259 81 3S -1.05687 -0.40022 -1.01767 -0.18831 -2.81325 82 3PX 0.02286 -0.39608 -0.07631 -0.40494 -0.79407 83 3PY -0.25354 -0.61588 -0.46480 0.65065 0.01356 84 3PZ 0.35932 -0.59013 0.21172 -1.25043 -0.86252 85 4XX -0.00473 0.03071 -0.01408 0.03511 -0.04534 86 4YY 0.03954 0.00837 0.02292 -0.00928 0.01225 87 4ZZ -0.02059 -0.01808 0.03219 -0.05109 0.13439 88 4XY 0.03069 0.02799 0.01703 -0.00882 -0.01213 89 4XZ 0.04335 0.06380 -0.05747 0.01131 0.02666 90 4YZ 0.01557 0.04145 0.03577 0.05435 0.05368 91 7 H 1S 0.12403 -0.10589 -0.11398 0.49760 -0.22294 92 2S 0.02771 -0.04217 -0.37245 0.80604 -0.33234 93 8 H 1S -0.14464 -0.31062 0.12033 0.02872 0.13337 94 2S -0.31568 -0.54183 -0.03145 0.10476 0.23729 95 9 H 1S -0.16491 0.30871 0.10719 -0.01101 -0.12467 96 2S -0.34950 0.52372 -0.04481 -0.10210 -0.23104 97 10 H 1S 0.11640 0.10771 -0.06648 -0.50627 0.22968 98 2S 0.02391 0.03413 -0.29067 -0.83224 0.34447 99 11 H 1S 0.01426 -0.33883 0.13326 -0.15882 -0.45370 100 2S 0.04997 -0.30561 0.18504 -0.30042 -0.73533 101 12 H 1S -0.00390 0.34451 0.10556 0.17362 0.45652 102 2S 0.03561 0.31793 0.14558 0.32193 0.74668 103 13 C 1S 0.00707 -0.00001 0.00699 -0.00512 -0.02107 104 2S 0.10420 -0.36348 -0.23469 -0.39464 -0.41871 105 2PX -0.00611 0.16633 0.16733 0.14119 -0.02186 106 2PY -0.07809 0.19023 -0.01745 -0.08484 -0.02916 107 2PZ -0.06180 0.14305 0.06341 -0.14647 -0.17790 108 3S -0.43907 1.41893 0.80617 0.16570 1.61323 109 3PX -0.59351 -0.68681 0.14194 -0.55664 0.51893 110 3PY 0.33074 -1.05390 0.16992 0.26554 -0.63421 111 3PZ -0.19598 -1.26398 0.14627 0.32676 0.96755 112 4XX 0.05170 0.07818 0.08200 -0.03883 -0.09019 113 4YY 0.04934 -0.00523 -0.07271 -0.01567 -0.00023 114 4ZZ -0.10652 -0.08387 0.03312 0.00714 0.06962 115 4XY -0.08287 -0.01456 0.08350 0.01778 -0.00382 116 4XZ 0.03403 -0.03936 -0.05333 -0.06365 -0.02458 117 4YZ -0.03141 0.05157 0.00745 -0.02099 0.02458 118 14 C 1S 0.00707 0.00046 0.00640 0.00515 0.01926 119 2S 0.08737 0.36390 -0.29389 0.35699 0.38559 120 2PX 0.00366 -0.16194 0.18960 -0.11940 0.03308 121 2PY 0.06574 0.19542 0.01946 -0.08306 -0.02481 122 2PZ -0.05194 -0.14229 0.05348 0.15626 0.18267 123 3S -0.36526 -1.40176 0.88020 -0.05932 -1.55510 124 3PX -0.63985 0.65448 0.04474 0.55726 -0.55175 125 3PY -0.26957 -1.08167 -0.15139 0.24956 -0.65284 126 3PZ -0.27791 1.25987 0.11779 -0.31668 -0.97844 127 4XX 0.05612 -0.07279 0.08046 0.04503 0.08050 128 4YY 0.04902 0.00636 -0.07422 0.00699 -0.00072 129 4ZZ -0.11150 0.07830 0.02992 -0.00214 -0.06569 130 4XY 0.08394 -0.01540 -0.08424 0.01052 -0.00813 131 4XZ 0.03236 0.03965 -0.06132 0.05894 0.02488 132 4YZ 0.02715 0.05358 -0.00724 -0.02386 0.02113 133 15 H 1S -0.22630 -0.33776 0.09641 0.04393 0.14734 134 2S 0.06657 -0.18671 -0.22401 -0.10387 0.22869 135 16 H 1S -0.24758 0.32551 0.08571 -0.03385 -0.14911 136 2S 0.05762 0.17846 -0.24757 0.06930 -0.26038 137 17 H 1S -0.10543 -0.01775 0.08145 -0.14373 -0.09817 138 2S -0.13519 -0.24652 0.25226 -0.13883 -0.02719 139 18 H 1S -0.10456 0.01508 0.06317 0.15497 0.10571 140 2S -0.14992 0.24230 0.22450 0.16764 0.04572 141 19 C 1S -0.06095 -0.00193 0.01462 0.00087 -0.00094 142 2S -0.94087 -0.02887 0.29913 0.01748 -0.01543 143 2PX 0.22134 0.00555 0.00426 -0.00123 -0.00453 144 2PY -0.00260 0.07459 -0.00035 -0.02061 -0.07102 145 2PZ -0.01961 -0.00356 -0.12565 -0.00639 0.00115 146 3S 1.96011 0.05319 -1.14680 -0.05959 0.05872 147 3PX -0.56546 -0.02548 -0.47539 -0.02438 0.00809 148 3PY 0.00712 -0.14193 -0.01477 0.34650 0.02058 149 3PZ 0.70332 0.03090 0.52301 0.02733 -0.01012 150 4XX 0.04165 0.00126 0.04176 0.00283 -0.00202 151 4YY -0.07641 -0.00096 0.06167 0.00340 0.00189 152 4ZZ -0.11046 -0.00617 -0.12235 -0.00674 -0.00067 153 4XY 0.00126 -0.05660 0.00113 -0.02779 0.04752 154 4XZ -0.00280 -0.00460 -0.18637 -0.00897 0.00031 155 4YZ -0.00051 0.02599 0.00099 -0.02441 -0.00138 156 20 O 1S -0.01597 -0.01128 0.01490 -0.00450 0.00398 157 2S -0.23212 -0.14731 0.25655 -0.10657 -0.00620 158 2PX -0.05958 -0.03882 -0.40322 0.10100 0.06708 159 2PY 0.25865 -0.16267 0.06992 0.04388 0.11381 160 2PZ 0.29790 -0.04431 0.05103 0.14745 -0.08195 161 3S 0.54719 0.78979 -0.60751 0.13973 -0.51390 162 3PX -0.05507 -0.14245 0.97797 -0.24258 0.09896 163 3PY -0.48071 0.29933 -0.14415 -0.10658 -0.14375 164 3PZ -0.70386 0.09437 0.02646 -0.40129 0.11663 165 4XX -0.09459 -0.10183 0.09008 -0.03082 0.05349 166 4YY -0.08831 -0.04270 -0.01528 -0.04960 -0.04691 167 4ZZ -0.00178 -0.00374 0.14532 0.00019 0.00756 168 4XY 0.06460 0.01123 0.03509 -0.03016 -0.05251 169 4XZ -0.03041 0.05353 0.04855 -0.05165 -0.09828 170 4YZ 0.00029 0.03056 -0.06960 -0.04202 0.00785 171 21 O 1S -0.01670 0.01129 0.01358 0.00612 -0.00296 172 2S -0.24139 0.14805 0.23647 0.13321 0.01228 173 2PX -0.06261 0.01831 -0.39382 -0.14399 -0.05548 174 2PY -0.24655 -0.18269 -0.06957 0.03770 0.11436 175 2PZ 0.29672 0.06457 0.06857 -0.13740 0.08642 176 3S 0.60091 -0.79702 -0.54686 -0.20128 0.48055 177 3PX -0.06341 0.17855 0.94065 0.34611 -0.12633 178 3PY 0.45850 0.33433 0.14716 -0.09326 -0.15253 179 3PZ -0.70002 -0.13576 -0.01871 0.39426 -0.13062 180 4XX -0.09996 0.10198 0.08282 0.04137 -0.04605 181 4YY -0.09071 0.03684 -0.02284 0.04838 0.04583 182 4ZZ -0.00339 0.01161 0.14276 0.01358 -0.00558 183 4XY -0.06553 0.00640 -0.03123 -0.03423 -0.04896 184 4XZ -0.02661 -0.05307 0.04488 0.05658 0.09709 185 4YZ -0.00203 0.03361 0.07244 -0.03340 0.01053 186 22 H 1S -0.10969 0.00169 0.26061 0.01431 -0.00502 187 2S -0.05341 -0.00015 0.31683 0.01538 -0.01550 188 23 H 1S -0.35594 -0.01089 0.01657 0.00059 -0.00373 189 2S -0.63961 -0.02231 0.02013 0.00155 -0.00386 116 117 118 119 120 V V V V V Eigenvalues -- 1.24431 1.29387 1.36347 1.42057 1.44528 1 1 C 1S -0.02595 0.00034 -0.00175 0.00021 0.00823 2 2S -0.43622 -0.04218 -0.15343 -0.01409 -0.07617 3 2PX -0.06009 0.01946 0.00192 -0.01384 -0.10603 4 2PY 0.01445 -0.04917 0.11580 -0.01201 -0.01519 5 2PZ -0.00436 0.00865 -0.04171 -0.01448 0.07230 6 3S 0.83912 0.02152 0.96571 -0.10044 0.92878 7 3PX 0.64960 0.12705 -0.23781 0.32734 -0.06305 8 3PY 0.09690 -0.03824 -1.23237 0.32001 -0.54906 9 3PZ 0.46227 0.17660 0.64754 0.31711 -0.09096 10 4XX -0.04042 -0.08581 -0.04227 -0.11737 0.07461 11 4YY -0.00207 0.01016 0.06034 -0.00971 0.02277 12 4ZZ -0.02757 0.03590 0.01183 0.12208 -0.05755 13 4XY 0.00587 -0.07981 0.00140 0.13087 -0.11430 14 4XZ 0.02282 0.06466 -0.07355 -0.12616 0.05555 15 4YZ -0.02132 -0.01723 0.04821 0.01921 -0.03033 16 2 C 1S -0.04663 -0.02415 0.01545 -0.02274 0.01749 17 2S -0.94686 -0.51942 0.22229 -0.26911 0.21876 18 2PX -0.20771 -0.07878 -0.07458 -0.11723 0.05969 19 2PY 0.09973 0.05050 0.00435 0.05965 -0.02138 20 2PZ -0.01002 -0.05755 -0.03701 0.06606 -0.06766 21 3S 1.89182 0.94758 -1.40061 0.82150 -1.04202 22 3PX 0.44087 0.15607 0.34305 0.35951 -0.50985 23 3PY 0.18350 0.08900 0.70518 0.10003 0.15907 24 3PZ 0.02784 0.18325 -0.19133 -0.05192 0.26939 25 4XX -0.04844 0.03046 0.03675 0.09398 -0.06102 26 4YY -0.08000 -0.03352 -0.00962 -0.04106 0.01147 27 4ZZ -0.02529 -0.06777 -0.02255 -0.07568 0.06386 28 4XY -0.00671 0.09599 -0.05373 -0.02232 -0.00255 29 4XZ -0.01862 -0.07781 -0.01747 0.04313 -0.03087 30 4YZ 0.03203 0.00566 -0.01904 -0.12887 0.04319 31 3 C 1S -0.04652 -0.02399 -0.01545 -0.02246 -0.01774 32 2S -0.95295 -0.51715 -0.22306 -0.26611 -0.22201 33 2PX -0.20410 -0.07766 0.07309 -0.11671 -0.06050 34 2PY -0.09905 -0.05068 0.00464 -0.05974 -0.02176 35 2PZ -0.01824 -0.05794 0.03803 0.06622 0.06823 36 3S 1.89130 0.93934 1.40188 0.81071 1.04773 37 3PX 0.40300 0.14528 -0.34175 0.36266 0.51074 38 3PY -0.18230 -0.07209 0.70453 -0.10257 0.15926 39 3PZ 0.06892 0.18679 0.18682 -0.05288 -0.27181 40 4XX -0.05316 0.02994 -0.03457 0.09426 0.06082 41 4YY -0.08075 -0.03377 0.00890 -0.04032 -0.01188 42 4ZZ -0.02085 -0.06696 0.02106 -0.07631 -0.06352 43 4XY 0.00696 -0.09696 -0.05507 0.02356 -0.00094 44 4XZ -0.01641 -0.07889 0.01791 0.04234 0.03045 45 4YZ -0.03079 -0.00679 -0.01748 0.12857 0.04291 46 4 C 1S -0.02654 -0.00046 0.00156 0.00056 -0.00817 47 2S -0.42714 -0.05118 0.15496 -0.00751 0.08114 48 2PX -0.05739 0.01930 -0.00090 -0.01370 0.10881 49 2PY -0.01092 0.05318 0.11614 0.01212 -0.01488 50 2PZ -0.00109 0.00999 0.04114 -0.01459 -0.07273 51 3S 0.84448 0.07030 -0.96567 -0.11627 -0.94039 52 3PX 0.65417 0.12732 0.24345 0.32427 0.06511 53 3PY -0.07621 0.02796 -1.23513 -0.31568 -0.54507 54 3PZ 0.43086 0.16924 -0.64585 0.31607 0.08570 55 4XX -0.03953 -0.08604 0.04083 -0.11587 -0.07458 56 4YY -0.00222 0.00892 -0.06012 -0.00953 -0.02341 57 4ZZ -0.02801 0.03551 -0.01103 0.12091 0.05770 58 4XY -0.01021 0.08099 0.00237 -0.13047 -0.11614 59 4XZ 0.02312 0.06632 0.07382 -0.12407 -0.05592 60 4YZ 0.02043 0.01896 0.04804 -0.01988 -0.02961 61 5 C 1S 0.00843 0.01077 -0.00832 0.00438 -0.02482 62 2S 0.05513 0.29121 -0.19885 0.03655 -0.46718 63 2PX -0.06372 0.03106 -0.00432 0.02158 0.06753 64 2PY 0.01147 0.06375 0.05529 -0.02415 0.01462 65 2PZ -0.06019 -0.09638 0.01799 -0.03906 0.06007 66 3S -0.49698 -0.41605 1.82892 -0.30095 2.38914 67 3PX 0.14522 0.00693 -0.37486 -0.11346 -0.29779 68 3PY 0.12585 -0.13203 0.34578 0.25350 1.09015 69 3PZ 0.49893 0.35585 -0.94514 0.01454 -1.00212 70 4XX -0.01586 -0.11327 -0.03450 0.02381 0.05730 71 4YY 0.03493 0.05507 -0.00153 0.02951 0.00484 72 4ZZ 0.00268 0.04595 0.03011 -0.06671 -0.08452 73 4XY -0.14585 -0.03087 -0.02238 0.15437 -0.00210 74 4XZ 0.05309 -0.03269 -0.01451 0.18010 0.11586 75 4YZ 0.00631 0.03637 0.00697 -0.00722 0.01173 76 6 C 1S 0.01048 0.01012 0.00832 0.00427 0.02471 77 2S 0.10154 0.27836 0.19740 0.03470 0.46642 78 2PX -0.05267 0.03229 0.00431 0.02167 -0.06751 79 2PY -0.01288 -0.06324 0.05545 0.02428 0.01294 80 2PZ -0.05502 -0.09580 -0.01784 -0.03927 -0.06086 81 3S -0.64868 -0.37102 -1.82846 -0.29312 -2.37903 82 3PX 0.09296 0.00496 0.37381 -0.11226 0.29289 83 3PY -0.12520 0.12422 0.34664 -0.26462 1.09988 84 3PZ 0.42621 0.34266 0.94237 0.01526 1.00040 85 4XX -0.01915 -0.11281 0.03527 0.02644 -0.05730 86 4YY 0.03674 0.05510 0.00124 0.02835 -0.00489 87 4ZZ 0.00932 0.04433 -0.03069 -0.06828 0.08405 88 4XY 0.14492 0.02976 -0.02188 -0.15414 -0.00516 89 4XZ 0.05476 -0.03167 0.01552 0.18178 -0.11390 90 4YZ -0.00193 -0.03643 0.00670 0.00794 0.01055 91 7 H 1S -0.13632 0.09358 0.20484 -0.09874 0.06396 92 2S -0.22295 -0.09593 0.29885 -0.12188 0.06566 93 8 H 1S -0.16758 -0.09375 0.11186 -0.12526 -0.00512 94 2S -0.08881 -0.15042 0.14115 0.12454 -0.10567 95 9 H 1S -0.17583 -0.09374 -0.11147 -0.12344 0.00409 96 2S -0.10447 -0.15161 -0.13905 0.12560 0.10609 97 10 H 1S -0.13161 0.08729 -0.20565 -0.09719 -0.06249 98 2S -0.21529 -0.10676 -0.29774 -0.11854 -0.06258 99 11 H 1S -0.04142 -0.03760 0.11560 0.09372 0.12678 100 2S -0.24211 -0.09124 0.15309 0.03922 0.27581 101 12 H 1S -0.01169 -0.03805 -0.11466 0.09487 -0.12756 102 2S -0.19210 -0.09180 -0.15254 0.03987 -0.27843 103 13 C 1S 0.02759 -0.00346 0.01598 0.00032 0.00958 104 2S 0.64076 -0.12720 -0.04611 0.04270 -0.05519 105 2PX -0.22746 -0.01830 0.04536 -0.03329 0.11745 106 2PY 0.07729 -0.02995 -0.00928 0.03407 0.02053 107 2PZ -0.05474 -0.08843 -0.01721 -0.08113 -0.07616 108 3S -1.11951 0.05808 -0.27864 0.02296 -0.30791 109 3PX 0.61319 0.19257 0.59640 0.28281 -0.50727 110 3PY -0.36368 -0.05811 1.61004 -0.11116 -0.23271 111 3PZ 0.24761 0.19449 0.18188 0.32594 0.55855 112 4XX 0.12653 -0.11061 0.14933 -0.21549 0.05789 113 4YY 0.02851 0.01063 -0.01721 -0.03272 0.00144 114 4ZZ -0.05552 0.04967 -0.07790 0.26942 -0.04604 115 4XY -0.03539 0.26478 0.00957 -0.01055 -0.04502 116 4XZ -0.00619 -0.13338 0.01358 0.05184 -0.03689 117 4YZ -0.07597 -0.06587 0.00852 0.15218 -0.07898 118 14 C 1S 0.02906 -0.00337 -0.01590 0.00005 -0.00966 119 2S 0.67042 -0.12635 0.04965 0.03934 0.05638 120 2PX -0.22678 -0.01965 -0.04687 -0.03290 -0.11913 121 2PY -0.08008 0.02817 -0.01030 -0.03371 0.01909 122 2PZ -0.04218 -0.08710 0.01719 -0.08159 0.07567 123 3S -1.21918 0.06828 0.27536 0.02900 0.30195 124 3PX 0.59179 0.20546 -0.59185 0.27927 0.51297 125 3PY 0.33029 0.06683 1.61236 0.10645 -0.22803 126 3PZ 0.18285 0.19274 -0.18663 0.32859 -0.55435 127 4XX 0.13180 -0.10983 -0.15013 -0.21408 -0.05971 128 4YY 0.02923 0.01184 0.01718 -0.03393 -0.00227 129 4ZZ -0.05993 0.04815 0.07886 0.26897 0.04854 130 4XY 0.03545 -0.26552 0.00979 0.01156 -0.04722 131 4XZ -0.00350 -0.13209 -0.01302 0.05186 0.03648 132 4YZ 0.07606 0.06608 0.00762 -0.15062 -0.07934 133 15 H 1S 0.06542 0.10550 -0.11187 0.03590 0.14689 134 2S 0.58835 0.04555 -0.26099 0.18124 0.25439 135 16 H 1S 0.05714 0.10533 0.11210 0.03465 -0.14556 136 2S 0.57404 0.04604 0.26304 0.17919 -0.25050 137 17 H 1S -0.15785 -0.08478 -0.02966 -0.12153 0.15858 138 2S -0.39971 -0.04551 0.10825 -0.17008 0.16786 139 18 H 1S -0.14743 -0.08130 0.02894 -0.12096 -0.15977 140 2S -0.39106 -0.03990 -0.11014 -0.16919 -0.17011 141 19 C 1S 0.03403 -0.02855 0.00015 0.01483 0.00000 142 2S 0.55903 -0.54996 0.00190 0.22765 -0.00035 143 2PX 0.07275 -0.06817 0.00012 -0.03747 -0.00069 144 2PY -0.00194 -0.00025 -0.24681 0.00081 0.03391 145 2PZ -0.02160 -0.05069 0.00044 -0.02217 -0.00023 146 3S -1.82229 1.76760 -0.00517 -0.61062 0.00509 147 3PX -0.09052 0.15816 0.00004 0.06635 0.00162 148 3PY 0.00482 -0.00089 -1.38876 0.00376 0.07870 149 3PZ 0.21186 -0.25290 0.00421 0.18896 -0.00189 150 4XX 0.04266 -0.13807 0.00039 0.10224 -0.00007 151 4YY -0.04244 0.15162 0.00044 0.00376 0.00192 152 4ZZ 0.03999 -0.05044 -0.00069 -0.08829 -0.00165 153 4XY 0.00016 0.00015 0.13439 0.00036 -0.35112 154 4XZ 0.00313 -0.17870 -0.00024 -0.05842 0.00055 155 4YZ 0.00054 -0.00117 0.17389 -0.00162 0.36460 156 20 O 1S -0.01534 0.02380 -0.01191 0.00656 -0.00831 157 2S -0.08338 0.23214 -0.11122 0.10975 -0.17280 158 2PX -0.14324 0.14057 -0.35894 -0.10162 -0.01769 159 2PY -0.03503 0.03823 0.19137 -0.00609 0.04388 160 2PZ -0.07324 -0.03554 -0.32957 0.02570 0.12643 161 3S 0.50432 -0.98531 0.27146 -0.27273 0.45189 162 3PX 0.31212 -0.36369 1.23900 0.35334 0.00667 163 3PY -0.03761 0.13024 -0.72634 0.00476 -0.04893 164 3PZ 0.22990 -0.03069 1.07434 -0.08119 -0.43992 165 4XX -0.10707 0.16049 -0.04326 0.23384 -0.24763 166 4YY 0.01753 -0.12977 -0.13861 -0.02746 -0.03746 167 4ZZ -0.03502 0.21687 0.07532 -0.11102 0.15749 168 4XY 0.03402 -0.12902 0.04425 0.06891 0.18580 169 4XZ 0.02706 -0.00675 0.02731 -0.11239 -0.02072 170 4YZ 0.04357 -0.06431 0.08757 -0.16325 -0.16580 171 21 O 1S -0.01551 0.02412 0.01190 0.00636 0.00857 172 2S -0.08133 0.23754 0.11190 0.10549 0.17459 173 2PX -0.14984 0.14038 0.35790 -0.10282 0.01907 174 2PY 0.04079 -0.03731 0.19249 0.00393 0.04438 175 2PZ -0.07086 -0.03714 0.32876 0.02506 -0.12629 176 3S 0.53293 -1.00087 -0.27255 -0.26335 -0.45998 177 3PX 0.31247 -0.36156 -1.23574 0.35829 -0.01002 178 3PY 0.03134 -0.13423 -0.73032 0.00136 -0.05213 179 3PZ 0.22967 -0.02513 -1.07034 -0.07882 0.43888 180 4XX -0.10816 0.16089 0.04390 0.23148 0.24962 181 4YY 0.02018 -0.12744 0.13942 -0.02834 0.03567 182 4ZZ -0.03596 0.21866 -0.07663 -0.11083 -0.15564 183 4XY -0.03691 0.12904 0.04363 -0.06973 0.18649 184 4XZ 0.03342 -0.00592 -0.02808 -0.11313 0.01935 185 4YZ -0.04475 0.06571 0.08681 0.16281 -0.16534 186 22 H 1S 0.15991 -0.17106 0.00051 0.04353 -0.00066 187 2S 0.39212 -0.37875 0.00084 0.00284 -0.00180 188 23 H 1S 0.14979 -0.08236 0.00038 0.02435 -0.00008 189 2S 0.15234 -0.18620 0.00033 0.10392 0.00016 121 122 123 124 125 V V V V V Eigenvalues -- 1.46001 1.46744 1.48417 1.53830 1.53986 1 1 C 1S -0.00243 0.01194 -0.03554 -0.02639 0.01546 2 2S -0.25870 0.12292 -0.44039 -0.24467 0.41129 3 2PX -0.07440 0.02969 -0.03609 -0.08384 0.12716 4 2PY 0.07527 -0.09228 -0.05577 -0.01999 -0.03609 5 2PZ 0.20639 -0.04777 0.02416 -0.02183 0.05048 6 3S 1.90632 -0.32648 1.62218 0.47602 -0.36057 7 3PX -0.38544 0.25021 -0.20579 0.53306 0.15501 8 3PY -1.55668 0.41588 0.41821 0.57080 -0.09076 9 3PZ -0.60149 0.27642 0.07525 0.54171 0.22553 10 4XX 0.06183 0.00303 -0.15545 -0.05467 -0.12067 11 4YY 0.06262 -0.09916 -0.01795 0.00441 0.05037 12 4ZZ -0.07814 0.11147 0.13903 0.03029 0.05495 13 4XY -0.22831 0.20546 -0.08126 -0.11181 0.07829 14 4XZ 0.03507 -0.15974 0.06734 -0.01396 0.00618 15 4YZ -0.03688 -0.01529 0.18121 0.04753 -0.06797 16 2 C 1S 0.01682 -0.00852 0.03407 0.00240 -0.03213 17 2S 0.24703 0.07496 0.47970 0.00540 -0.41188 18 2PX 0.03341 0.06951 -0.02907 0.00097 0.10818 19 2PY 0.01042 -0.03552 -0.05601 0.04235 -0.01011 20 2PZ -0.12691 0.08866 0.06439 0.11182 -0.08399 21 3S -1.85835 0.41952 -1.25646 0.22291 1.54213 22 3PX -0.91305 0.07879 -0.01380 0.44110 -0.53136 23 3PY 0.01423 0.18285 -0.27675 0.14097 -0.08246 24 3PZ 0.34997 -0.04439 -0.35992 -0.27440 0.73541 25 4XX -0.08353 -0.00009 0.23280 0.10300 -0.06749 26 4YY 0.01500 -0.01660 0.01752 0.04768 0.00746 27 4ZZ 0.07251 0.00480 -0.21118 -0.14054 0.03477 28 4XY -0.01164 0.01530 0.14016 0.21100 0.06410 29 4XZ -0.09058 0.03200 0.06040 -0.12257 0.00792 30 4YZ 0.04962 -0.01556 -0.24542 -0.04865 -0.02280 31 3 C 1S -0.01724 -0.00951 0.03305 -0.01638 0.02754 32 2S -0.26259 0.06081 0.46525 -0.23285 0.33902 33 2PX -0.03716 0.06888 -0.02942 0.06224 -0.08779 34 2PY 0.00893 0.03679 0.05675 -0.02867 -0.03099 35 2PZ 0.12057 0.09412 0.06553 0.04403 0.13532 36 3S 1.86308 0.52175 -1.18863 1.07510 -1.11519 37 3PX 0.90811 0.11885 -0.00123 0.06725 0.69982 38 3PY 0.01696 -0.17633 0.27816 -0.06624 -0.15471 39 3PZ -0.34368 -0.05489 -0.36019 0.19109 -0.76693 40 4XX 0.07850 0.00337 0.23490 0.04582 0.12121 41 4YY -0.01581 -0.01716 0.01709 0.04203 0.02029 42 4ZZ -0.06747 0.00167 -0.21365 -0.09379 -0.11556 43 4XY -0.00591 -0.01568 -0.13906 -0.20790 -0.07492 44 4XZ 0.08796 0.03648 0.06068 -0.09516 -0.07663 45 4YZ 0.04266 0.01698 0.24623 0.05090 0.01377 46 4 C 1S 0.00289 0.01257 -0.03525 -0.01310 -0.02724 47 2S 0.26671 0.14089 -0.42763 0.03796 -0.47158 48 2PX 0.07602 0.03170 -0.03051 0.00618 -0.15163 49 2PY 0.06974 0.09693 0.05740 0.03840 -0.01745 50 2PZ -0.20560 -0.05643 0.02000 0.00814 -0.05602 51 3S -1.93615 -0.43658 1.57842 0.17272 0.54608 52 3PX 0.37841 0.27259 -0.19988 0.52994 0.18199 53 3PY -1.51120 -0.49609 -0.44338 -0.42729 -0.41030 54 3PZ 0.58259 0.29850 0.09698 0.57680 0.14564 55 4XX -0.05705 0.00282 -0.15983 -0.11336 0.06307 56 4YY -0.05955 -0.10252 -0.01904 0.03180 -0.03816 57 4ZZ 0.07005 0.11353 0.14298 0.05500 -0.02219 58 4XY -0.22215 -0.21273 0.07397 0.04169 0.13007 59 4XZ -0.02759 -0.15838 0.06816 -0.00746 -0.01194 60 4YZ -0.03356 0.01266 -0.18051 0.00228 -0.08927 61 5 C 1S -0.03566 -0.00094 0.00089 0.00590 -0.01022 62 2S -0.59358 -0.04326 -0.18276 -0.05264 -0.42109 63 2PX 0.10585 0.05237 0.12297 -0.05569 -0.00665 64 2PY 0.02869 -0.03603 -0.10754 -0.07867 -0.05060 65 2PZ 0.06167 -0.03592 0.11215 0.18124 0.17466 66 3S 3.84270 -0.06508 -0.49984 -0.99536 1.27808 67 3PX -0.71058 -0.21253 -0.12157 -0.00795 -0.52115 68 3PY 2.21622 0.39862 0.69201 0.32423 1.28623 69 3PZ -1.76131 -0.25705 -0.29338 0.08063 -1.35582 70 4XX 0.05971 0.15438 0.05633 -0.11333 0.04226 71 4YY 0.01661 -0.01751 0.01093 -0.05225 -0.01228 72 4ZZ -0.09323 -0.14836 -0.07581 0.18164 0.00677 73 4XY -0.02513 0.14313 -0.28799 0.36040 0.10364 74 4XZ 0.15712 0.25827 0.05906 -0.07184 -0.07769 75 4YZ 0.01415 0.04361 0.05082 -0.20766 -0.10964 76 6 C 1S 0.03559 0.00064 0.00137 -0.00064 0.01192 77 2S 0.60007 -0.01662 -0.17868 -0.27656 0.31181 78 2PX -0.10966 0.04812 0.11932 -0.05147 -0.02516 79 2PY 0.02172 0.03746 0.10968 0.09339 0.00572 80 2PZ -0.06529 -0.03865 0.11202 0.24737 -0.03854 81 3S -3.81480 -0.24903 -0.54377 -0.11947 -1.63828 82 3PX 0.71418 -0.17503 -0.11047 -0.29303 0.41758 83 3PY 2.26515 -0.30109 -0.66211 -0.97745 0.86549 84 3PZ 1.77930 -0.16950 -0.27976 -0.69130 1.15361 85 4XX -0.06698 0.15466 0.05382 -0.06800 -0.09531 86 4YY -0.01538 -0.01952 0.01276 -0.05236 -0.02039 87 4ZZ 0.09925 -0.14616 -0.07420 0.15467 0.09503 88 4XY -0.02068 -0.14334 0.28812 -0.35687 -0.11820 89 4XZ -0.16760 0.25363 0.05420 -0.10666 0.02430 90 4YZ 0.01273 -0.04201 -0.04935 0.23385 0.02823 91 7 H 1S 0.19113 0.01033 -0.23223 -0.21788 -0.01094 92 2S 0.35828 -0.15750 -0.33637 -0.27072 0.12272 93 8 H 1S -0.06808 -0.00772 0.16974 0.10893 -0.22895 94 2S -0.12494 -0.00254 0.21690 0.15946 -0.43521 95 9 H 1S 0.06429 -0.00614 0.16729 -0.04014 0.25178 96 2S 0.11988 0.00119 0.21372 -0.11651 0.44949 97 10 H 1S -0.18134 0.00170 -0.23451 -0.18784 -0.11440 98 2S -0.33694 -0.17522 -0.33932 -0.15497 -0.25712 99 11 H 1S 0.29277 0.18197 0.15212 -0.01178 0.32274 100 2S 0.62621 0.15630 0.31459 0.16461 0.61101 101 12 H 1S -0.30570 0.16836 0.15028 0.17140 -0.26728 102 2S -0.64521 0.12671 0.30831 0.47706 -0.40251 103 13 C 1S -0.00514 -0.00554 0.01089 0.02181 -0.01964 104 2S -0.43474 -0.09134 0.12400 0.39581 -0.03550 105 2PX 0.14254 0.04727 -0.03073 -0.12873 -0.02301 106 2PY -0.07094 0.06493 -0.01010 0.00181 0.00138 107 2PZ -0.00767 -0.09840 0.02374 0.09640 0.01970 108 3S 1.44147 -0.01302 -0.34582 -0.59941 -0.48931 109 3PX 0.23696 -0.05443 -0.04485 0.32556 -1.02488 110 3PY -0.41264 -0.22057 -0.10405 -0.12865 -0.10332 111 3PZ 0.09750 0.16985 -0.13364 -0.05047 -0.71783 112 4XX 0.06177 0.15404 -0.00076 0.03163 -0.05910 113 4YY 0.01035 -0.06113 0.02536 0.07047 0.02200 114 4ZZ -0.03846 -0.07143 -0.01871 -0.10318 -0.06157 115 4XY -0.00958 0.17648 -0.01804 -0.04839 -0.05721 116 4XZ -0.07493 -0.13293 -0.02128 0.01464 0.03150 117 4YZ 0.04357 -0.22069 -0.03212 -0.05802 0.03926 118 14 C 1S 0.00498 -0.00565 0.01047 0.00684 0.02844 119 2S 0.43495 -0.07576 0.12924 0.31181 0.25123 120 2PX -0.14418 0.04118 -0.03378 -0.12037 -0.05536 121 2PY -0.06957 -0.06868 0.00968 -0.00318 0.00259 122 2PZ 0.00995 -0.09779 0.02250 0.09070 0.03779 123 3S -1.42734 -0.05977 -0.37883 -0.79752 0.07226 124 3PX -0.23080 -0.06936 -0.06237 -0.32243 1.02620 125 3PY -0.42154 0.21150 0.08757 0.15711 -0.02335 126 3PZ -0.09226 0.16304 -0.14431 -0.45985 0.56186 127 4XX -0.06923 0.15075 -0.00412 -0.01096 0.06935 128 4YY -0.00890 -0.05895 0.02545 0.07055 0.02192 129 4ZZ 0.04380 -0.07199 -0.01828 -0.11789 -0.01002 130 4XY -0.00446 -0.17687 0.01778 0.07106 -0.01507 131 4XZ 0.08026 -0.12882 -0.01884 0.03197 -0.01971 132 4YZ 0.03483 0.22158 0.03164 0.02459 0.06309 133 15 H 1S 0.03211 -0.03563 0.03411 0.11382 -0.13237 134 2S -0.09324 0.18849 -0.01003 0.07285 -0.14199 135 16 H 1S -0.03137 -0.03861 0.02979 0.01672 0.17176 136 2S 0.08949 0.19230 -0.01181 -0.02195 0.15361 137 17 H 1S 0.19811 -0.03071 0.10853 -0.06870 0.02513 138 2S 0.38547 -0.12721 0.04778 -0.13551 0.02224 139 18 H 1S -0.19940 -0.03944 0.10385 -0.04345 -0.06202 140 2S -0.38193 -0.14461 0.03836 -0.10141 -0.10123 141 19 C 1S -0.00001 0.01236 -0.00957 -0.01275 -0.00353 142 2S -0.00017 0.14821 -0.11985 -0.13090 -0.03486 143 2PX -0.00024 -0.01388 0.00849 0.02087 0.00661 144 2PY 0.06225 0.00169 0.00249 0.03069 -0.09527 145 2PZ -0.00074 0.03367 -0.01738 -0.03086 -0.00886 146 3S 0.00082 -0.47777 0.46259 0.48921 0.12592 147 3PX -0.00141 0.22388 -0.09878 -0.23381 -0.07078 148 3PY 0.24551 0.00576 0.00860 0.08230 -0.25106 149 3PZ 0.00415 -0.24144 -0.00953 0.10901 0.03880 150 4XX 0.00141 -0.05791 -0.01971 -0.03634 -0.01166 151 4YY -0.00107 0.00362 0.02081 0.03509 0.01046 152 4ZZ -0.00030 0.06464 -0.00399 -0.00790 -0.00206 153 4XY 0.16906 0.00395 -0.00003 -0.01869 0.06173 154 4XZ -0.00102 0.01960 -0.00479 -0.01213 -0.00482 155 4YZ -0.24373 -0.00563 -0.00184 0.01349 -0.04894 156 20 O 1S 0.02230 -0.00188 -0.00356 0.00686 -0.04559 157 2S 0.33611 -0.04197 -0.01774 0.21498 -0.80805 158 2PX 0.02769 0.01804 0.01447 -0.04261 0.10425 159 2PY -0.08441 -0.01242 -0.02728 -0.05237 0.13380 160 2PZ -0.01746 -0.02878 0.01022 0.03012 0.02695 161 3S -1.04665 0.14802 0.09156 -0.48320 2.28613 162 3PX -0.02840 -0.06542 -0.17187 -0.03584 -0.47837 163 3PY 0.30751 0.02509 0.07978 0.18924 -0.45716 164 3PZ 0.11798 0.14856 -0.09456 -0.11892 -0.19455 165 4XX 0.12653 -0.15897 -0.02906 -0.02457 -0.16268 166 4YY 0.14934 0.00414 -0.00950 0.07880 -0.31492 167 4ZZ -0.00040 0.12303 0.01712 0.08604 -0.12742 168 4XY -0.14913 -0.04136 -0.01435 0.00397 -0.09482 169 4XZ 0.05451 0.08145 0.01520 0.10315 -0.18876 170 4YZ 0.13778 0.09505 0.01187 0.02214 0.06740 171 21 O 1S -0.02194 -0.00300 -0.00493 -0.02068 0.04079 172 2S -0.33159 -0.05960 -0.04085 -0.28966 0.78240 173 2PX -0.02899 0.01720 0.01501 0.02544 -0.11513 174 2PY -0.08479 0.00796 0.02166 -0.03444 0.13781 175 2PZ 0.01826 -0.02820 0.00862 0.04021 -0.00779 176 3S 1.03082 0.20106 0.15519 0.92272 -2.13488 177 3PX 0.03740 -0.06433 -0.17359 -0.30560 0.38721 178 3PY 0.30772 -0.00944 -0.06003 0.10797 -0.46963 179 3PZ -0.12138 0.14344 -0.09259 -0.21067 0.10091 180 4XX -0.11765 -0.16487 -0.03278 -0.11282 0.11793 181 4YY -0.14802 -0.00469 -0.02017 -0.11846 0.30241 182 4ZZ -0.00584 0.12354 0.01350 -0.00296 0.15292 183 4XY -0.15113 0.03524 0.01365 0.04872 -0.07972 184 4XZ -0.05789 0.07834 0.00966 -0.02481 0.21402 185 4YZ 0.14348 -0.08822 -0.01044 -0.05350 0.04070 186 22 H 1S 0.00022 0.00559 -0.02774 0.00967 0.00595 187 2S 0.00001 -0.01947 -0.01398 0.05660 0.02071 188 23 H 1S -0.00031 0.08325 -0.04934 -0.08763 -0.02543 189 2S -0.00261 0.19754 -0.07178 -0.12767 -0.03761 126 127 128 129 130 V V V V V Eigenvalues -- 1.60657 1.61490 1.69283 1.69803 1.73657 1 1 C 1S -0.07156 0.02372 -0.00531 0.00276 0.01495 2 2S -0.84379 0.41683 0.03691 0.00511 -0.01717 3 2PX -0.08539 0.03562 -0.02204 0.01217 0.03197 4 2PY -0.02108 0.01201 -0.06454 0.06962 0.01046 5 2PZ 0.10230 -0.10144 -0.09431 0.00844 0.07599 6 3S 2.86315 -2.79339 -0.39160 -0.08556 -0.15443 7 3PX 0.12292 0.12018 0.00688 0.05076 0.23073 8 3PY 0.18143 1.10460 0.70247 -0.56405 -0.27951 9 3PZ -0.76906 0.11859 -0.15373 -0.10661 0.07692 10 4XX 0.06681 0.11112 0.03264 0.06524 0.06019 11 4YY -0.03554 0.03578 -0.03875 -0.02920 -0.08587 12 4ZZ -0.10099 -0.18434 -0.00363 0.00037 0.09142 13 4XY 0.13096 -0.17011 0.01580 -0.08664 0.02890 14 4XZ -0.04218 0.31158 0.04079 -0.08993 -0.06385 15 4YZ -0.10696 -0.02958 0.06000 -0.04940 0.17792 16 2 C 1S 0.03630 -0.03740 0.03657 0.00512 -0.01197 17 2S 0.41417 -0.52317 0.42923 0.09516 -0.11026 18 2PX -0.05219 -0.00498 0.02767 0.05172 -0.03875 19 2PY -0.00228 -0.05123 0.00182 0.00911 -0.09492 20 2PZ -0.02512 0.03430 0.05406 0.07988 -0.00890 21 3S -1.75284 2.61266 -1.15519 -0.18332 0.47236 22 3PX -0.39394 0.61057 0.08677 -0.15185 0.02746 23 3PY -0.49318 -0.46952 0.20444 0.11436 0.30068 24 3PZ -0.15907 -0.10383 -0.20836 -0.14974 0.10389 25 4XX -0.10527 -0.02303 0.02956 -0.06297 0.03789 26 4YY 0.02168 0.02720 -0.00435 0.10177 -0.12762 27 4ZZ 0.12411 -0.01920 -0.00659 -0.03054 0.08186 28 4XY -0.23318 0.04945 0.00570 0.12171 0.09616 29 4XZ 0.07733 0.04207 0.06104 -0.18268 -0.06704 30 4YZ 0.00321 0.11697 -0.01780 0.12379 0.19471 31 3 C 1S 0.03416 0.03957 -0.03666 0.00361 -0.01043 32 2S 0.38326 0.54922 -0.43232 0.07925 -0.08820 33 2PX -0.05335 0.00231 -0.02941 0.05213 -0.03510 34 2PY 0.00546 -0.05255 0.00074 -0.00854 0.09400 35 2PZ -0.02102 -0.03413 -0.05702 0.07888 -0.00795 36 3S -1.58191 -2.71542 1.15654 -0.12593 0.41389 37 3PX -0.34667 -0.63137 -0.08206 -0.14970 0.02533 38 3PY 0.52726 -0.43544 0.21187 -0.10740 -0.31492 39 3PZ -0.17353 0.09763 0.21289 -0.14160 0.10613 40 4XX -0.10677 0.01577 -0.02832 -0.06503 0.03600 41 4YY 0.02530 -0.02416 0.00210 0.10064 -0.12934 42 4ZZ 0.12126 0.02593 0.00732 -0.02803 0.08659 43 4XY 0.22748 0.06663 0.01021 -0.12250 -0.09244 44 4XZ 0.08012 -0.03703 -0.05392 -0.18287 -0.06328 45 4YZ -0.01091 0.11792 -0.01210 -0.12653 -0.19579 46 4 C 1S -0.07032 -0.02832 0.00515 0.00371 0.01630 47 2S -0.81818 -0.47158 -0.03512 0.01356 0.00024 48 2PX -0.08417 -0.04303 0.02222 0.01434 0.03158 49 2PY 0.02118 0.01583 -0.06241 -0.07153 -0.00785 50 2PZ 0.09376 0.10797 0.09289 0.01058 0.07361 51 3S 2.66069 2.96971 0.38961 -0.11456 -0.20591 52 3PX 0.13663 -0.10938 -0.01805 0.04989 0.22167 53 3PY -0.28027 1.06740 0.68237 0.57622 0.26171 54 3PZ -0.76947 -0.17483 0.15425 -0.10578 0.06343 55 4XX 0.07682 -0.10419 -0.03670 0.06629 0.06481 56 4YY -0.03511 -0.04107 0.04082 -0.02650 -0.08480 57 4ZZ -0.11425 0.17895 0.00254 -0.00159 0.08811 58 4XY -0.11678 -0.18006 0.01143 0.08901 -0.02887 59 4XZ -0.02003 -0.31658 -0.03655 -0.09139 -0.06378 60 4YZ 0.10773 -0.02434 0.06131 0.05115 -0.17825 61 5 C 1S -0.00293 0.02273 0.01666 -0.00221 0.00699 62 2S -0.02477 0.49641 0.24926 -0.06875 0.10348 63 2PX 0.01977 0.03301 -0.03096 0.04180 0.02004 64 2PY -0.02260 0.02517 -0.01740 0.04988 -0.05445 65 2PZ 0.06843 -0.12536 -0.04118 0.05032 -0.06173 66 3S -0.03998 -2.90217 -1.71537 0.14307 -0.30978 67 3PX -0.04828 0.61532 0.41342 -0.00202 -0.08405 68 3PY 0.13272 -1.03932 -0.88072 -0.27285 0.10051 69 3PZ 0.03431 2.05267 1.08672 0.08194 0.11761 70 4XX -0.06663 0.09026 -0.04086 0.13758 0.04649 71 4YY 0.01799 0.02007 -0.01128 -0.06338 0.12591 72 4ZZ 0.04641 -0.11690 0.03827 -0.05354 -0.17988 73 4XY -0.01743 0.10345 0.01135 -0.05402 0.00871 74 4XZ 0.02018 0.25591 0.00084 0.18274 0.02044 75 4YZ -0.09518 0.04732 -0.00141 0.03241 -0.00608 76 6 C 1S -0.00094 -0.02294 -0.01664 -0.00227 0.00748 77 2S 0.02033 -0.49864 -0.24718 -0.07252 0.10708 78 2PX 0.02157 -0.03141 0.02925 0.04295 0.01992 79 2PY 0.02145 0.02792 -0.01682 -0.05025 0.05452 80 2PZ 0.05699 0.12909 0.03938 0.05216 -0.06009 81 3S -0.29875 2.89804 1.71795 0.16435 -0.35135 82 3PX 0.00875 -0.61824 -0.40772 -0.01209 -0.07941 83 3PY -0.03366 -1.05724 -0.88755 0.24754 -0.10538 84 3PZ 0.21418 -2.05269 -1.08800 0.06449 0.14376 85 4XX -0.06153 -0.09409 0.03536 0.13909 0.04635 86 4YY 0.01950 -0.01818 0.01232 -0.06245 0.12599 87 4ZZ 0.03887 0.11840 -0.03483 -0.05525 -0.18025 88 4XY 0.00968 0.10109 0.00988 0.05543 -0.00894 89 4XZ 0.03783 -0.25137 -0.00593 0.18365 0.02170 90 4YZ 0.09153 0.05092 -0.00214 -0.03189 0.00502 91 7 H 1S -0.41096 0.01032 -0.10424 0.11828 0.15715 92 2S -0.36767 -0.11040 -0.22536 0.32047 0.12846 93 8 H 1S 0.09664 -0.00903 0.17883 -0.00112 -0.10520 94 2S 0.16413 -0.03901 0.13938 -0.00062 -0.05179 95 9 H 1S 0.09963 0.01449 -0.17774 -0.00689 -0.09927 96 2S 0.16766 0.05068 -0.13899 -0.00517 -0.04929 97 10 H 1S -0.41319 -0.03996 0.09929 0.12347 0.15764 98 2S -0.38074 0.07786 0.21437 0.32863 0.12692 99 11 H 1S -0.08131 -0.25125 -0.18525 -0.10764 0.07243 100 2S 0.05157 -0.59864 -0.39143 -0.06324 0.03619 101 12 H 1S -0.10497 0.24884 0.18763 -0.10190 0.07227 102 2S -0.00218 0.60456 0.39106 -0.05335 0.03319 103 13 C 1S 0.04936 -0.02036 0.01796 0.02864 0.01669 104 2S 0.67176 0.00985 0.29101 0.32073 0.10446 105 2PX -0.02443 -0.05432 -0.08690 -0.04317 -0.01990 106 2PY 0.04966 -0.07823 0.06237 -0.08662 0.05069 107 2PZ 0.07384 0.09307 0.06769 0.05538 0.01231 108 3S -2.22821 -0.04777 -1.34956 -1.19943 -0.43438 109 3PX -0.14432 -0.34710 -0.39179 -0.29519 0.09684 110 3PY -0.87038 0.68622 -0.17181 -0.28882 -0.33248 111 3PZ -0.39663 -0.56955 0.06921 -0.10856 0.10968 112 4XX -0.07785 -0.01521 0.21499 0.05990 0.06610 113 4YY 0.02578 0.01883 0.00089 -0.04794 0.00956 114 4ZZ 0.07475 -0.07500 -0.22649 0.05067 -0.04890 115 4XY 0.04563 0.06912 -0.09790 -0.20628 -0.27477 116 4XZ -0.01878 0.08938 -0.11921 -0.20787 -0.07295 117 4YZ -0.06855 0.00401 -0.11954 0.18779 0.03581 118 14 C 1S 0.04824 0.02414 -0.01942 0.02838 0.01545 119 2S 0.66838 0.03680 -0.30877 0.31622 0.08778 120 2PX -0.02598 0.05392 0.08862 -0.04048 -0.01576 121 2PY -0.04495 -0.08158 0.05974 0.08854 -0.04911 122 2PZ 0.08040 -0.08877 -0.07021 0.05359 0.01379 123 3S -2.19483 -0.11740 1.40343 -1.19163 -0.37770 124 3PX -0.14671 0.33532 0.40436 -0.29966 0.07450 125 3PY 0.83700 0.75428 -0.18593 0.26547 0.33352 126 3PZ -0.42956 0.54107 -0.06102 -0.12424 0.08155 127 4XX -0.07820 0.01157 -0.21610 0.05344 0.06222 128 4YY 0.02783 -0.01780 -0.00148 -0.05029 0.00850 129 4ZZ 0.07003 0.08051 0.22600 0.05956 -0.04417 130 4XY -0.04924 0.06750 -0.10684 0.20214 0.27412 131 4XZ -0.01231 -0.09477 0.12667 -0.20516 -0.07153 132 4YZ 0.06759 0.00864 -0.11560 -0.19135 -0.04102 133 15 H 1S 0.24599 -0.17477 0.24383 0.25959 0.12470 134 2S 0.26705 -0.43275 0.21144 0.17979 0.17549 135 16 H 1S 0.23458 0.19482 -0.25211 0.25059 0.11344 136 2S 0.23794 0.45338 -0.21860 0.16759 0.15639 137 17 H 1S 0.16502 -0.21167 0.10912 0.05556 -0.01328 138 2S 0.13141 -0.27055 -0.02487 -0.10572 -0.04912 139 18 H 1S 0.15010 0.22221 -0.11072 0.05036 -0.00895 140 2S 0.11287 0.27822 0.02946 -0.10763 -0.04426 141 19 C 1S -0.05430 -0.00190 0.00048 0.00758 -0.05528 142 2S -0.61116 -0.02054 0.00422 0.21179 -0.71347 143 2PX -0.01604 -0.00125 0.00044 -0.01083 -0.07871 144 2PY 0.00196 -0.12251 0.06183 0.00188 0.00042 145 2PZ -0.11617 -0.00415 0.00121 -0.03959 -0.11989 146 3S 2.93461 0.10471 -0.02237 -0.66899 3.54538 147 3PX -0.45905 -0.01519 0.00332 0.13005 -0.54585 148 3PY 0.00819 -0.35684 0.17433 0.00570 0.00031 149 3PZ -0.15599 -0.00521 -0.00323 0.54421 -0.59235 150 4XX -0.01269 -0.00094 0.00146 -0.07359 -0.07228 151 4YY 0.08433 0.00385 -0.00191 0.00882 0.26442 152 4ZZ -0.03923 -0.00167 0.00016 0.07350 -0.17167 153 4XY -0.00073 0.06930 0.06958 0.00020 0.00052 154 4XZ 0.00157 -0.00094 0.00248 -0.21338 0.01484 155 4YZ -0.00289 0.03923 -0.10455 -0.00110 -0.00152 156 20 O 1S 0.00088 -0.01274 -0.01542 -0.03782 0.04100 157 2S -0.02693 -0.18563 -0.34062 -0.48511 0.67753 158 2PX 0.17300 -0.01268 0.03509 0.02388 0.01868 159 2PY -0.12037 0.04369 0.06288 -0.04149 -0.14100 160 2PZ 0.15987 -0.03409 0.12945 0.08206 0.00171 161 3S 0.08807 0.60817 0.96466 1.71463 -2.13848 162 3PX -0.93869 0.11249 -0.41287 -0.32326 -0.44172 163 3PY 0.60363 -0.27377 -0.10098 -0.24158 0.94194 164 3PZ -0.70319 0.19239 -0.37045 -0.35895 -0.34739 165 4XX -0.01122 -0.00410 -0.35901 -0.12559 0.12901 166 4YY -0.05322 -0.15733 0.03527 -0.26833 0.25792 167 4ZZ 0.04421 0.01173 0.11730 0.05747 0.06737 168 4XY -0.01671 -0.03245 -0.13574 -0.10280 -0.04051 169 4XZ -0.03377 0.03299 -0.00657 -0.19566 0.16431 170 4YZ -0.06703 0.00920 0.33187 0.04650 -0.08474 171 21 O 1S 0.00098 0.01272 0.01616 -0.03793 0.04091 172 2S -0.01987 0.18457 0.34640 -0.48375 0.67602 173 2PX 0.16879 0.02391 -0.03648 0.02321 0.01973 174 2PY 0.12092 0.05356 0.05889 0.04219 0.14173 175 2PZ 0.15695 0.04534 -0.13230 0.07803 -0.00095 176 3S 0.07624 -0.60082 -0.99061 1.71487 -2.13143 177 3PX -0.91921 -0.18016 0.43371 -0.31518 -0.44124 178 3PY -0.59978 -0.31972 -0.09286 0.24457 -0.94314 179 3PZ -0.68454 -0.24321 0.38854 -0.34981 -0.33830 180 4XX -0.00817 0.00308 0.36198 -0.11646 0.13458 181 4YY -0.05537 0.15260 -0.02846 -0.27320 0.25571 182 4ZZ 0.04676 -0.00697 -0.12242 0.05279 0.06265 183 4XY 0.01533 -0.03040 -0.13837 0.09871 0.03965 184 4XZ -0.02748 -0.03575 0.01038 -0.19749 0.16212 185 4YZ 0.06888 0.01326 0.33158 -0.03535 0.08940 186 22 H 1S -0.24876 -0.00896 0.00147 0.07343 -0.26833 187 2S -0.20223 -0.00780 0.00101 0.12067 -0.32791 188 23 H 1S -0.27138 -0.00974 0.00345 -0.09376 -0.16937 189 2S -0.38127 -0.01285 0.00459 -0.12848 -0.29746 131 132 133 134 135 V V V V V Eigenvalues -- 1.76294 1.76467 1.77244 1.85421 1.86490 1 1 C 1S 0.03008 -0.00079 -0.01356 0.00147 -0.00287 2 2S 0.54130 0.23390 -0.30807 -0.13480 0.06626 3 2PX -0.04630 -0.13221 -0.01094 -0.03733 -0.07216 4 2PY -0.13677 -0.08790 0.12551 0.05226 -0.09075 5 2PZ -0.14993 -0.17482 0.00122 0.03776 0.02954 6 3S -1.26466 -0.38372 0.86648 -0.22740 -0.00748 7 3PX -0.52445 0.23999 -0.08328 0.20435 0.28146 8 3PY 0.85563 0.32622 -0.95201 0.32596 0.10038 9 3PZ -0.55947 0.25744 0.08572 -0.50785 0.07813 10 4XX 0.16393 0.00305 -0.02527 -0.26935 0.06243 11 4YY 0.01658 -0.02158 0.06829 0.08994 -0.07137 12 4ZZ -0.14093 0.00967 -0.04193 0.18817 0.05190 13 4XY 0.08160 -0.21607 0.05510 -0.11876 -0.13052 14 4XZ -0.00642 -0.11710 -0.01554 0.12375 -0.11029 15 4YZ 0.01560 -0.15760 -0.16254 0.39654 0.11116 16 2 C 1S 0.10611 -0.00678 0.01500 0.02241 -0.00333 17 2S 1.34461 -0.25912 0.20315 0.02445 -0.14327 18 2PX 0.16597 0.05644 0.05485 0.01049 -0.02744 19 2PY 0.05550 0.23382 -0.01677 0.01986 0.06291 20 2PZ 0.06041 0.05969 0.04946 -0.12399 0.02365 21 3S -4.14176 0.63475 -0.64700 -0.35183 0.32188 22 3PX -0.25954 0.06808 -0.20184 -0.68797 0.04667 23 3PY 0.83432 -0.29948 0.13300 -0.02056 -0.00493 24 3PZ -0.22727 0.02659 -0.28242 1.10287 0.05656 25 4XX -0.06568 -0.12085 -0.08518 0.16429 -0.00607 26 4YY -0.01310 0.32080 0.16416 -0.04375 0.08040 27 4ZZ 0.13047 -0.18034 -0.09117 -0.10044 -0.05147 28 4XY -0.15215 -0.21762 0.25901 0.04086 -0.10622 29 4XZ 0.14178 -0.06605 -0.20950 0.20183 -0.09336 30 4YZ 0.01345 -0.23048 0.12445 -0.22319 0.01849 31 3 C 1S -0.10704 0.00500 0.01082 -0.02262 -0.00234 32 2S -1.37616 -0.10915 0.14912 -0.02761 -0.13457 33 2PX -0.16184 0.07645 0.04708 -0.01055 -0.02264 34 2PY 0.02883 -0.23750 0.01835 0.01900 -0.06193 35 2PZ -0.05549 0.06652 0.04692 0.12387 0.02154 36 3S 4.22148 0.18417 -0.48912 0.36035 0.30639 37 3PX 0.27175 0.04027 -0.18936 0.69074 0.00808 38 3PY 0.86441 0.20427 -0.10154 -0.01888 0.00277 39 3PZ 0.24137 0.00441 -0.27606 -1.10234 0.09904 40 4XX 0.05473 -0.12876 -0.08189 -0.16525 -0.00336 41 4YY 0.03944 0.32037 0.16261 0.04309 0.08050 42 4ZZ -0.14333 -0.16653 -0.09486 0.10193 -0.05394 43 4XY -0.11830 0.22990 -0.26497 0.04094 0.09784 44 4XZ -0.14125 -0.05080 -0.21443 -0.19805 -0.08949 45 4YZ 0.03895 0.22555 -0.12437 -0.22056 -0.01334 46 4 C 1S -0.02928 0.00308 -0.01519 -0.00133 -0.00182 47 2S -0.49973 0.29776 -0.33543 0.13971 0.07448 48 2PX 0.03385 -0.13749 -0.00961 0.03682 -0.07550 49 2PY -0.12038 0.10222 -0.13171 0.05358 0.09573 50 2PZ 0.13004 -0.19164 0.00779 -0.03788 0.03144 51 3S 1.17662 -0.55228 0.94186 0.21329 -0.05179 52 3PX 0.55507 0.18444 -0.06491 -0.20470 0.29186 53 3PY 0.77856 -0.42975 0.99431 0.31607 -0.13443 54 3PZ 0.57679 0.19536 0.10938 0.50722 0.04867 55 4XX -0.16141 0.02024 -0.03183 0.27013 0.05500 56 4YY -0.02219 -0.01814 0.06838 -0.08817 -0.07667 57 4ZZ 0.14470 -0.00620 -0.03714 -0.19080 0.06475 58 4XY 0.10548 0.20681 -0.05372 -0.11686 0.13353 59 4XZ -0.00727 -0.11637 -0.01790 -0.12683 -0.10740 60 4YZ 0.02249 0.15274 0.16378 0.39568 -0.12086 61 5 C 1S 0.02276 0.00192 0.00189 0.01343 0.00499 62 2S 0.24482 0.05825 -0.01261 -0.03624 0.06537 63 2PX -0.01484 0.02182 0.08875 0.04954 0.02282 64 2PY -0.00511 0.07553 0.09533 -0.11403 -0.04505 65 2PZ 0.02870 -0.02722 0.14356 0.04777 -0.02415 66 3S -2.02191 0.11540 -0.26866 -0.87444 -0.23930 67 3PX 0.23573 -0.12144 0.08393 0.16892 -0.11244 68 3PY -0.27296 0.00672 -0.40309 -0.38776 0.21346 69 3PZ 1.27458 -0.21326 0.45727 0.56851 -0.02291 70 4XX -0.05769 0.06969 -0.05419 0.04924 0.05439 71 4YY -0.00547 -0.10759 -0.04338 -0.12234 0.08079 72 4ZZ 0.03370 0.03713 0.11322 0.03981 -0.14828 73 4XY -0.01826 0.00227 -0.13609 0.03723 0.00985 74 4XZ 0.03010 0.02685 0.29314 0.14655 -0.06859 75 4YZ 0.03273 0.14838 -0.07929 -0.04442 -0.03026 76 6 C 1S -0.02231 0.00468 0.00076 -0.01357 0.00550 77 2S -0.23423 0.08859 -0.02525 0.03681 0.06478 78 2PX 0.01319 0.02097 0.08983 -0.04911 0.02306 79 2PY -0.00795 -0.07369 -0.09568 -0.11383 0.05299 80 2PZ -0.03847 -0.02346 0.14282 -0.04867 -0.02291 81 3S 2.02664 -0.14086 -0.16454 0.88058 -0.29210 82 3PX -0.25205 -0.08810 0.06950 -0.16854 -0.09923 83 3PY -0.29187 0.03560 0.38805 -0.38957 -0.20986 84 3PZ -1.30350 -0.04932 0.39001 -0.57044 0.00735 85 4XX 0.06757 0.06260 -0.05291 -0.04888 0.05407 86 4YY -0.00171 -0.10896 -0.04204 0.12202 0.07675 87 4ZZ -0.03757 0.04160 0.11164 -0.03984 -0.14362 88 4XY -0.02584 0.00053 0.13620 0.03639 -0.00953 89 4XZ -0.03591 0.03303 0.29003 -0.14632 -0.06995 90 4YZ 0.01350 -0.15021 0.08146 -0.04457 0.03515 91 7 H 1S -0.08163 0.00472 0.07242 -0.10557 0.05504 92 2S -0.16657 -0.07955 0.26673 -0.09429 -0.04839 93 8 H 1S 0.41983 -0.03319 0.10244 -0.14532 -0.09889 94 2S 0.22099 -0.03032 0.01766 -0.31323 0.00811 95 9 H 1S -0.42654 0.01379 0.08583 0.14566 -0.10450 96 2S -0.22467 -0.00726 0.01145 0.31394 -0.00777 97 10 H 1S 0.07973 -0.00303 0.07421 0.10435 0.05687 98 2S 0.14620 -0.09939 0.27379 0.09120 -0.06030 99 11 H 1S -0.08397 0.11210 -0.34148 -0.17048 0.10916 100 2S -0.27818 0.04578 -0.16043 -0.19537 0.08277 101 12 H 1S 0.11011 0.09795 -0.33604 0.17000 0.10257 102 2S 0.28762 0.00833 -0.14561 0.19579 0.07768 103 13 C 1S -0.05289 0.00148 0.00607 -0.00534 0.01874 104 2S -0.63663 -0.02312 0.02433 -0.14711 0.29875 105 2PX 0.12632 -0.03664 0.07761 0.05197 0.11185 106 2PY -0.04531 0.04769 -0.02495 0.04486 0.01367 107 2PZ 0.07976 -0.02974 -0.00821 0.01439 0.16842 108 3S 2.48870 -0.11002 0.24823 0.34144 -0.21158 109 3PX -0.85762 0.08124 0.07505 -0.15605 0.03694 110 3PY -0.54522 -0.14309 0.29635 -0.06115 0.10989 111 3PZ -0.82017 0.19740 -0.19061 -0.51975 -0.10378 112 4XX -0.06535 0.06254 -0.03378 -0.01982 -0.05945 113 4YY 0.01144 -0.00162 0.03460 -0.00328 0.09984 114 4ZZ 0.02455 -0.05800 0.00872 0.03850 -0.04887 115 4XY -0.05178 -0.13441 0.12749 -0.10748 0.25641 116 4XZ 0.05101 -0.01757 0.11020 0.05004 -0.16611 117 4YZ 0.15548 -0.04294 -0.03931 0.03483 0.25150 118 14 C 1S 0.05321 -0.00446 0.00822 0.00550 0.01979 119 2S 0.63703 -0.09504 0.04682 0.15164 0.30799 120 2PX -0.13290 -0.02199 0.07323 -0.05184 0.11473 121 2PY -0.05068 -0.04171 0.02251 0.04615 0.00083 122 2PZ -0.08292 -0.01999 -0.01247 -0.01453 0.16900 123 3S -2.51739 0.16820 0.16269 -0.34462 -0.23705 124 3PX 0.85640 -0.02241 0.12059 0.15264 -0.01398 125 3PY -0.50378 0.19558 -0.30967 -0.06113 -0.08252 126 3PZ 0.84721 0.09705 -0.14772 0.52050 -0.09385 127 4XX 0.07590 0.05450 -0.03056 0.02092 -0.06055 128 4YY -0.01311 -0.00006 0.03440 0.00108 0.10142 129 4ZZ -0.03249 -0.05428 0.00728 -0.03626 -0.04875 130 4XY -0.02299 0.13848 -0.12863 -0.10764 -0.27891 131 4XZ -0.05945 -0.01200 0.10777 -0.05214 -0.18043 132 4YZ 0.15854 0.02446 0.04586 0.03568 -0.25925 133 15 H 1S -0.33184 0.03075 -0.14068 -0.17071 0.23273 134 2S -0.54484 0.15612 -0.13155 -0.19339 -0.10352 135 16 H 1S 0.34096 -0.00845 -0.12568 0.17026 0.25182 136 2S 0.56826 0.08949 -0.10555 0.19357 -0.09642 137 17 H 1S 0.30387 -0.03099 0.04873 0.32870 -0.00364 138 2S 0.23312 -0.04367 -0.02618 0.39504 -0.00715 139 18 H 1S -0.30712 0.00311 0.03610 -0.32997 0.01085 140 2S -0.23630 -0.01813 -0.03575 -0.39583 0.00443 141 19 C 1S -0.00122 -0.01828 -0.02680 -0.00028 -0.03337 142 2S -0.01556 -0.26612 -0.38458 -0.00269 -0.38448 143 2PX -0.00427 -0.03117 0.06763 -0.00024 0.08018 144 2PY -0.01466 0.00103 -0.00103 0.03219 0.00464 145 2PZ -0.00488 -0.05451 0.00925 -0.00037 0.03838 146 3S 0.09684 1.36635 1.13198 0.01230 1.17145 147 3PX -0.00937 -0.17107 -0.30160 -0.00110 -0.86423 148 3PY -0.01106 0.00073 -0.00213 0.08562 0.00964 149 3PZ -0.01796 -0.33421 -0.35782 -0.00344 0.11401 150 4XX -0.00622 -0.04106 0.15853 0.00027 0.18379 151 4YY 0.01596 0.18549 -0.10829 -0.00006 -0.39727 152 4ZZ -0.00927 -0.13816 -0.04435 -0.00005 0.24695 153 4XY -0.03432 0.00186 -0.00017 -0.03011 0.00018 154 4XZ -0.00529 -0.02081 0.17510 0.00047 0.29865 155 4YZ 0.00235 -0.00142 0.00028 -0.00417 -0.00277 156 20 O 1S -0.00045 0.01896 0.01868 0.00197 0.01732 157 2S -0.06746 0.34342 0.25919 -0.01443 0.25839 158 2PX 0.03499 -0.01939 0.02995 0.01212 -0.03659 159 2PY -0.03255 -0.04450 0.03333 0.04153 -0.00846 160 2PZ -0.01755 -0.00204 -0.02828 -0.02146 0.05489 161 3S 0.23882 -1.06111 -0.92778 0.08014 -0.85119 162 3PX -0.07898 -0.12551 0.02878 -0.09631 0.24686 163 3PY 0.10079 0.40117 0.13394 -0.03454 0.17619 164 3PZ 0.03173 -0.13427 0.12500 0.02339 -0.07882 165 4XX 0.05037 0.03250 0.09762 0.01542 0.03438 166 4YY -0.03533 0.12137 0.16940 0.10826 0.17835 167 4ZZ -0.04968 0.05841 -0.10533 -0.11224 -0.03466 168 4XY -0.01860 -0.00208 0.13519 0.08409 0.00078 169 4XZ -0.01967 0.13157 0.06107 -0.08911 -0.03013 170 4YZ -0.06584 -0.06026 -0.06266 0.00232 0.19400 171 21 O 1S 0.00255 0.01866 0.01908 -0.00184 0.01539 172 2S 0.10946 0.33255 0.26906 0.01838 0.24905 173 2PX -0.03792 -0.01547 0.02785 -0.01200 -0.03991 174 2PY -0.02253 0.04755 -0.03349 0.04217 0.02355 175 2PZ 0.01880 -0.00454 -0.02740 0.02143 0.05839 176 3S -0.36045 -1.02188 -0.95927 -0.09088 -0.78955 177 3PX 0.05043 -0.13246 0.03459 0.09296 0.24748 178 3PY 0.03978 -0.40768 -0.13544 -0.03897 -0.18821 179 3PZ -0.06266 -0.12681 0.12432 -0.02541 -0.09131 180 4XX -0.04702 0.03884 0.09672 -0.01667 0.04014 181 4YY 0.04641 0.11594 0.17390 -0.10638 0.14027 182 4ZZ 0.06148 0.05128 -0.10285 0.11352 -0.01430 183 4XY -0.01240 0.00386 -0.13623 0.08299 0.01853 184 4XZ 0.03436 0.12839 0.06381 0.08971 -0.01606 185 4YZ -0.05814 0.06785 0.05927 0.00352 -0.18486 186 22 H 1S -0.00718 -0.12093 -0.16148 -0.00156 0.00030 187 2S -0.01169 -0.15293 -0.05371 -0.00154 0.21569 188 23 H 1S -0.00213 -0.00505 -0.01214 -0.00056 -0.36584 189 2S -0.00569 -0.04999 -0.04650 -0.00047 -0.20251 136 137 138 139 140 V V V V V Eigenvalues -- 1.86927 1.91192 1.94470 1.96613 1.98381 1 1 C 1S -0.00917 0.00935 0.00998 0.03317 -0.00055 2 2S -0.05280 -0.12954 -0.01231 0.58140 0.11700 3 2PX 0.04533 0.03572 -0.01564 -0.01927 -0.01907 4 2PY 0.06115 0.04838 0.09295 -0.16087 -0.02325 5 2PZ -0.02644 -0.09958 -0.14022 -0.07801 -0.03671 6 3S 0.27951 -0.21066 -0.23140 -1.73829 -0.24326 7 3PX -0.07104 -0.11809 -0.08848 0.13439 0.04790 8 3PY -0.36805 0.29475 -0.01734 -0.12812 0.07458 9 3PZ 0.39932 -0.10734 0.37534 0.07227 -0.05817 10 4XX 0.07535 -0.18912 0.00069 0.10751 -0.05342 11 4YY 0.05840 -0.01700 0.02644 -0.44327 -0.00213 12 4ZZ -0.14137 0.14721 -0.05360 0.27663 0.03373 13 4XY 0.02809 0.10121 0.14128 -0.14808 -0.09498 14 4XZ -0.01202 0.21153 -0.03852 -0.00840 -0.04764 15 4YZ -0.11540 -0.05361 -0.24484 0.05076 -0.04164 16 2 C 1S -0.02041 0.02180 -0.02426 -0.00130 -0.00204 17 2S -0.20694 -0.08443 0.18175 0.12893 0.15350 18 2PX -0.05966 -0.02386 0.01528 0.07443 0.06374 19 2PY -0.00221 0.05253 -0.12761 -0.10702 0.00245 20 2PZ 0.02793 0.01369 0.00246 0.01727 0.03245 21 3S 0.61390 -0.16977 0.23373 -0.02690 -0.18169 22 3PX 0.53132 0.08105 0.17484 -0.34823 -0.23084 23 3PY -0.07124 -0.19642 0.25373 0.67414 0.04586 24 3PZ -0.47750 0.05085 -0.19548 0.21890 0.07018 25 4XX -0.03808 -0.15331 0.17021 -0.01569 -0.00281 26 4YY 0.00871 0.21330 -0.36517 0.03705 0.02868 27 4ZZ 0.02397 -0.05772 0.17293 -0.05364 -0.04209 28 4XY -0.06347 0.00813 0.07372 0.27208 0.04802 29 4XZ -0.05662 0.22481 -0.07113 -0.20938 -0.07972 30 4YZ 0.08158 0.13837 -0.22717 0.14390 -0.04611 31 3 C 1S 0.02064 0.02223 -0.02439 0.00091 0.00232 32 2S 0.22005 -0.07708 0.18344 -0.12504 -0.15791 33 2PX 0.06147 -0.02330 0.01656 -0.07408 -0.06558 34 2PY 0.00352 -0.05469 0.12914 -0.10502 0.00224 35 2PZ -0.02955 0.01509 0.00271 -0.01749 -0.03360 36 3S -0.64278 -0.19792 0.23837 0.02640 0.18201 37 3PX -0.53349 0.07838 0.16854 0.34405 0.23667 38 3PY -0.07230 0.19875 -0.26374 0.67170 0.04756 39 3PZ 0.47146 0.03959 -0.19030 -0.22393 -0.06937 40 4XX 0.03964 -0.15305 0.17087 0.01990 0.00395 41 4YY -0.01655 0.21223 -0.36411 -0.04164 -0.02746 42 4ZZ -0.01967 -0.05660 0.17070 0.05415 0.04020 43 4XY -0.07126 -0.00470 -0.07532 0.27429 0.04482 44 4XZ 0.06325 0.22530 -0.07545 0.20349 0.08722 45 4YZ 0.08232 -0.13614 0.22721 0.15034 -0.04671 46 4 C 1S 0.00919 0.00844 0.01075 -0.03374 0.00096 47 2S 0.04432 -0.14148 -0.00425 -0.58438 -0.12547 48 2PX -0.03985 0.03412 -0.01629 0.01878 0.02101 49 2PY 0.05340 -0.04961 -0.09075 -0.15999 -0.02686 50 2PZ 0.02491 -0.09966 -0.14184 0.07702 0.03481 51 3S -0.26989 -0.16776 -0.26308 1.75719 0.24454 52 3PX 0.05088 -0.11507 -0.08414 -0.13257 -0.05185 53 3PY -0.36006 -0.29260 0.01727 -0.12787 0.07841 54 3PZ -0.40606 -0.10890 0.37809 -0.06529 0.06373 55 4XX -0.07927 -0.18699 0.00363 -0.10373 0.05500 56 4YY -0.05257 -0.01286 0.02017 0.44082 0.00054 57 4ZZ 0.13612 0.14237 -0.04957 -0.27799 -0.03345 58 4XY 0.01748 -0.10026 -0.13698 -0.15158 -0.09527 59 4XZ 0.02171 0.20814 -0.04063 0.00462 0.05436 60 4YZ -0.10579 0.05486 0.24317 0.05322 -0.03925 61 5 C 1S -0.00559 -0.01334 -0.00275 0.00198 0.00126 62 2S 0.01341 -0.25791 0.13888 0.07076 0.13632 63 2PX -0.00776 0.00926 0.04963 -0.01851 -0.00705 64 2PY 0.08492 -0.06601 0.10911 -0.17698 0.01002 65 2PZ -0.01804 0.04230 0.00613 -0.05970 -0.04646 66 3S 0.54675 0.43564 -0.16623 -0.27406 -0.41102 67 3PX -0.10563 -0.10376 -0.03679 0.24127 0.02996 68 3PY 0.01843 0.08341 -0.12061 0.33246 -0.05551 69 3PZ -0.29814 -0.33040 -0.06881 0.61669 0.21225 70 4XX 0.00080 -0.32492 -0.07697 -0.11643 -0.02194 71 4YY 0.04286 0.15692 -0.20195 -0.02808 0.02378 72 4ZZ -0.04493 0.06592 0.26664 0.16282 -0.00373 73 4XY 0.01604 0.09532 -0.04347 -0.05850 -0.03411 74 4XZ 0.00625 0.12509 -0.03596 -0.04304 -0.03205 75 4YZ 0.05650 0.18732 0.13873 -0.16988 0.00308 76 6 C 1S 0.00518 -0.01332 -0.00264 -0.00159 -0.00112 77 2S -0.01826 -0.25650 0.14200 -0.06451 -0.13713 78 2PX 0.00532 0.00931 0.05010 0.02027 0.00478 79 2PY 0.08108 0.06311 -0.10630 -0.17974 0.00732 80 2PZ 0.02020 0.04251 0.00500 0.05963 0.04578 81 3S -0.52710 0.43817 -0.17869 0.25748 0.40785 82 3PX 0.11412 -0.10575 -0.03318 -0.24311 -0.02808 83 3PY 0.03532 -0.07487 0.11962 0.32944 -0.05448 84 3PZ 0.29834 -0.33534 -0.05548 -0.61306 -0.21525 85 4XX -0.00460 -0.32376 -0.07874 0.12213 0.02563 86 4YY -0.04956 0.15625 -0.20239 0.02218 -0.02873 87 4ZZ 0.05678 0.06457 0.26884 -0.16137 0.00610 88 4XY 0.01631 -0.09760 0.04542 -0.05630 -0.03896 89 4XZ -0.00062 0.12880 -0.03496 0.03985 0.02939 90 4YZ 0.05496 -0.18973 -0.13644 -0.17108 -0.00451 91 7 H 1S -0.00117 -0.02314 -0.03947 0.57004 0.01948 92 2S 0.14347 -0.11384 0.02554 0.08128 -0.00242 93 8 H 1S 0.04160 0.18500 -0.05014 -0.09770 -0.04148 94 2S 0.17063 0.01015 0.06959 -0.23762 -0.05556 95 9 H 1S -0.03377 0.18693 -0.05275 0.09382 0.04572 96 2S -0.17004 0.01465 0.06503 0.23845 0.05673 97 10 H 1S -0.00460 -0.03056 -0.03019 -0.57183 -0.01806 98 2S -0.14010 -0.11589 0.02562 -0.08201 0.00272 99 11 H 1S 0.06430 0.09376 0.00478 -0.20135 0.01115 100 2S 0.04754 0.05183 0.03306 -0.05124 -0.04006 101 12 H 1S -0.07311 0.09483 0.00151 0.20372 -0.00412 102 2S -0.05305 0.05051 0.03095 0.05198 0.03886 103 13 C 1S -0.00924 0.00101 0.00023 -0.01608 -0.00015 104 2S -0.11603 -0.16062 -0.02700 -0.19405 -0.16046 105 2PX -0.02820 0.02747 0.03280 0.06882 -0.07833 106 2PY 0.17226 0.00697 0.00654 -0.03260 0.03989 107 2PZ -0.01976 0.02241 0.04538 0.00469 -0.04983 108 3S 0.20066 0.19038 0.15747 0.50855 0.12600 109 3PX 0.61291 -0.01201 -0.04722 -0.35231 -0.08038 110 3PY 0.43851 -0.06742 -0.01602 0.23659 -0.16807 111 3PZ -0.11088 0.20445 0.20888 -0.18980 -0.08716 112 4XX 0.02264 0.09225 0.05665 0.01053 0.04294 113 4YY -0.04662 -0.00536 -0.03487 0.03185 -0.09076 114 4ZZ 0.03861 -0.06783 -0.01525 -0.02116 0.00438 115 4XY -0.29021 -0.03198 -0.03280 -0.07359 -0.09141 116 4XZ 0.16595 -0.01237 -0.14337 -0.00456 0.15005 117 4YZ -0.08311 0.19818 0.19399 0.06062 0.02987 118 14 C 1S 0.00785 0.00163 0.00008 0.01629 0.00010 119 2S 0.09698 -0.14516 -0.02368 0.19851 0.16950 120 2PX 0.01912 0.02421 0.03254 -0.06759 0.08193 121 2PY 0.17488 -0.00795 -0.00675 -0.03542 0.04344 122 2PZ 0.00546 0.02393 0.04615 -0.00331 0.05285 123 3S -0.19031 0.13240 0.14118 -0.51899 -0.12301 124 3PX -0.61486 -0.01743 -0.05972 0.35186 0.07793 125 3PY 0.44574 0.06182 0.00476 0.24425 -0.17873 126 3PZ 0.11534 0.19162 0.20045 0.18872 0.08121 127 4XX -0.01602 0.09057 0.05606 -0.01369 -0.03957 128 4YY 0.03494 -0.00765 -0.03662 -0.02751 0.08689 129 4ZZ -0.03267 -0.06697 -0.01420 0.01836 -0.00398 130 4XY -0.26978 0.02891 0.03316 -0.07299 -0.09128 131 4XZ -0.15054 -0.01020 -0.14315 0.00130 -0.15623 132 4YZ -0.06350 -0.19624 -0.19405 0.06001 0.02935 133 15 H 1S -0.25157 0.18024 0.17847 -0.14654 -0.03899 134 2S -0.08850 0.00268 0.01180 -0.14466 0.00185 135 16 H 1S 0.23188 0.18244 0.17543 0.14904 0.03751 136 2S 0.09730 0.00442 0.00972 0.14655 -0.00761 137 17 H 1S -0.20002 0.19459 -0.29999 0.06911 0.02826 138 2S -0.17414 -0.00784 -0.04041 -0.04893 0.05430 139 18 H 1S 0.19969 0.19398 -0.29872 -0.07424 -0.02578 140 2S 0.17435 -0.00814 -0.04144 0.04962 -0.05425 141 19 C 1S 0.00115 0.00438 -0.01386 -0.00015 -0.00079 142 2S 0.01369 0.04975 -0.17926 -0.00236 -0.00259 143 2PX -0.00328 -0.03785 -0.01096 0.00062 -0.00031 144 2PY 0.10340 0.00030 0.00042 -0.05790 0.32596 145 2PZ -0.00212 0.02951 0.00819 -0.00003 -0.00292 146 3S -0.03931 -0.05133 0.79602 0.00827 0.02284 147 3PX 0.03376 -0.32669 -0.49089 -0.00433 0.00582 148 3PY 0.21423 0.00082 0.00020 0.01233 -0.20692 149 3PZ -0.00579 0.29959 0.07775 0.00024 -0.01044 150 4XX -0.00702 -0.14012 -0.06162 0.00113 0.00727 151 4YY 0.01561 0.05596 0.00538 -0.00142 -0.00371 152 4ZZ -0.00977 0.07083 0.06108 0.00053 -0.00300 153 4XY -0.03017 -0.00077 0.00055 -0.09138 0.53540 154 4XZ -0.01210 0.05467 0.09718 0.00071 -0.00413 155 4YZ -0.09761 0.00004 0.00032 -0.03438 0.47555 156 20 O 1S 0.02282 0.00748 0.01248 0.00554 -0.02273 157 2S 0.12326 0.02615 0.22348 -0.03598 0.14976 158 2PX 0.01868 -0.04029 -0.06128 -0.03352 0.20954 159 2PY 0.19045 0.00250 -0.02606 0.05950 -0.22992 160 2PZ -0.05880 0.07786 0.05274 -0.04105 0.17474 161 3S -0.74412 -0.18791 -0.72359 0.02570 0.09199 162 3PX 0.02484 0.19561 0.15665 0.08598 -0.30975 163 3PY -0.17593 0.06889 0.23573 -0.10813 0.20890 164 3PZ 0.18264 -0.18327 -0.19346 0.07217 -0.24502 165 4XX -0.06965 0.04254 0.00697 -0.00875 0.07320 166 4YY 0.46105 0.02800 0.10749 0.07747 -0.14941 167 4ZZ -0.24096 -0.04629 0.00765 -0.05122 0.07853 168 4XY 0.24817 -0.12714 -0.08374 0.00934 0.17523 169 4XZ -0.18127 0.06485 0.07944 -0.02434 -0.06530 170 4YZ 0.11270 0.13400 0.11141 -0.00639 0.15441 171 21 O 1S -0.02399 0.00699 0.01234 -0.00559 0.02289 172 2S -0.14314 0.01729 0.21977 0.04055 -0.13609 173 2PX -0.01410 -0.03839 -0.06166 0.03138 -0.20696 174 2PY 0.18923 -0.00203 0.02487 0.06108 -0.22784 175 2PZ 0.05402 0.07921 0.05256 0.04070 -0.17571 176 3S 0.80688 -0.15754 -0.71069 -0.03385 -0.12226 177 3PX -0.04888 0.18529 0.15486 -0.08452 0.30140 178 3PY -0.16373 -0.06639 -0.23203 -0.11304 0.20149 179 3PZ -0.17702 -0.18790 -0.19372 -0.07434 0.25043 180 4XX 0.06720 0.04066 0.00499 0.00788 -0.07606 181 4YY -0.47219 0.02266 0.10756 -0.07594 0.15368 182 4ZZ 0.24142 -0.04432 0.00788 0.05254 -0.07423 183 4XY 0.24697 0.12915 0.08374 0.01040 0.16620 184 4XZ 0.18205 0.06348 0.07815 0.02369 0.05984 185 4YZ 0.13142 -0.13593 -0.11337 -0.00619 0.15764 186 22 H 1S -0.00109 0.22303 0.08999 -0.00073 -0.01111 187 2S -0.00923 0.12009 0.06842 0.00093 -0.00417 188 23 H 1S 0.01409 -0.15509 -0.19376 -0.00153 0.00041 189 2S 0.00717 -0.08152 -0.11553 -0.00121 0.00153 141 142 143 144 145 V V V V V Eigenvalues -- 1.98514 1.99551 2.00800 2.02426 2.05513 1 1 C 1S 0.00040 0.00457 -0.01969 -0.00806 0.00113 2 2S -0.43424 -0.06805 -0.44986 0.19297 -0.10181 3 2PX -0.00497 0.05701 -0.06444 -0.14110 -0.10992 4 2PY 0.13268 0.04005 0.06124 -0.03650 0.05282 5 2PZ -0.07830 0.01483 -0.01586 -0.17149 -0.16977 6 3S 0.64178 -0.03856 1.14542 -0.59809 -0.10932 7 3PX 0.02553 -0.07770 0.24333 0.47832 0.25313 8 3PY -0.40321 -0.05527 -0.41040 0.76081 0.02914 9 3PZ 0.10409 0.09322 -0.09413 0.20532 0.01527 10 4XX 0.04214 0.02312 0.01557 -0.23262 -0.26724 11 4YY -0.08766 0.00826 -0.08081 0.19100 0.04814 12 4ZZ 0.05114 -0.02281 0.08760 0.01036 0.19881 13 4XY 0.00064 -0.02814 -0.08028 -0.24236 -0.16810 14 4XZ 0.10919 0.12146 -0.08165 -0.12624 -0.08571 15 4YZ -0.07043 0.00682 0.01045 -0.18958 0.08247 16 2 C 1S 0.01318 0.00005 0.00060 -0.01269 -0.01018 17 2S 0.04623 -0.17557 0.14803 0.42843 0.31370 18 2PX -0.02973 -0.06089 -0.04057 0.21533 0.04622 19 2PY -0.05258 0.02960 -0.05970 0.03230 -0.08831 20 2PZ -0.02826 -0.02335 0.01460 0.11358 0.09261 21 3S -0.30181 0.11749 -0.39782 0.04198 -0.01230 22 3PX -0.06286 0.21592 -0.20221 -0.53306 -0.28471 23 3PY 0.05147 -0.05909 0.06552 -0.00146 0.22118 24 3PZ -0.01809 0.02183 -0.04593 0.30682 0.00056 25 4XX 0.03198 0.03986 0.09751 0.01602 0.04075 26 4YY -0.00434 0.03450 -0.10642 0.09959 -0.17628 27 4ZZ -0.00928 -0.06955 0.00909 -0.15874 0.09938 28 4XY 0.06476 0.07396 -0.06042 0.10699 -0.19382 29 4XZ 0.09074 0.12120 -0.14247 -0.20628 -0.21792 30 4YZ 0.08899 0.00490 0.11470 -0.28398 0.16975 31 3 C 1S 0.01299 0.00024 0.00054 0.01268 -0.00978 32 2S 0.04939 -0.17749 0.13598 -0.43273 0.31367 33 2PX -0.02794 -0.06261 -0.04574 -0.21490 0.04369 34 2PY 0.05297 -0.03014 0.06100 0.02974 0.08869 35 2PZ -0.02719 -0.02447 0.01270 -0.11412 0.09160 36 3S -0.29926 0.10770 -0.38320 -0.03547 -0.02877 37 3PX -0.06852 0.21746 -0.18360 0.53658 -0.27678 38 3PY -0.05694 0.06226 -0.06409 0.00326 -0.22514 39 3PZ -0.01510 0.01899 -0.05635 -0.30248 -0.00745 40 4XX 0.03228 0.04022 0.09645 -0.01649 0.03759 41 4YY -0.00421 0.03287 -0.10750 -0.09796 -0.17683 42 4ZZ -0.01018 -0.06821 0.01186 0.15768 0.10335 43 4XY -0.06751 -0.07062 0.05983 0.10585 0.19715 44 4XZ 0.08737 0.12364 -0.13849 0.21392 -0.21635 45 4YZ -0.08865 -0.00614 -0.12049 -0.28072 -0.17328 46 4 C 1S 0.00076 0.00450 -0.01950 0.00875 0.00083 47 2S -0.42553 -0.07384 -0.44946 -0.18467 -0.10701 48 2PX -0.00465 0.05834 -0.05944 0.14361 -0.10918 49 2PY -0.13123 -0.03992 -0.06302 -0.03499 -0.05388 50 2PZ -0.07973 0.01717 -0.01358 0.17360 -0.16914 51 3S 0.61701 -0.01791 1.14518 0.57196 -0.08997 52 3PX 0.02622 -0.08171 0.22671 -0.48892 0.24791 53 3PY 0.40161 0.06412 0.42526 0.74783 -0.01757 54 3PZ 0.10410 0.08602 -0.09230 -0.21035 0.01481 55 4XX 0.04154 0.02664 0.01664 0.23671 -0.26648 56 4YY -0.09006 0.00794 -0.08337 -0.19137 0.04645 57 4ZZ 0.05334 -0.02397 0.08761 -0.01402 0.19964 58 4XY 0.00344 0.02838 0.07229 -0.24414 0.16328 59 4XZ 0.10776 0.12045 -0.07482 0.12851 -0.08402 60 4YZ 0.07281 -0.01097 -0.00825 -0.18678 -0.08330 61 5 C 1S 0.00977 0.00635 0.01571 0.01129 -0.01421 62 2S -0.02740 0.05300 0.08102 0.52937 -0.34319 63 2PX -0.05589 -0.04542 -0.00204 -0.03690 -0.00015 64 2PY 0.09840 0.04990 0.06038 0.10213 -0.05338 65 2PZ -0.01681 -0.01701 -0.00924 -0.16706 0.06927 66 3S -0.29500 -0.14718 -0.54346 -1.95872 0.30722 67 3PX 0.02433 0.05052 -0.05147 0.25060 -0.09828 68 3PY -0.05822 -0.01740 -0.00203 -0.99765 0.13241 69 3PZ 0.00209 0.00150 0.16254 0.86941 -0.39302 70 4XX 0.14009 0.13408 0.15843 0.05119 -0.17035 71 4YY -0.12149 -0.09642 -0.05065 0.10222 0.04677 72 4ZZ 0.02691 -0.00175 -0.06470 -0.16398 0.11589 73 4XY 0.14192 0.09235 0.05350 -0.07186 0.02528 74 4XZ -0.06126 -0.06951 -0.00800 -0.06111 0.01927 75 4YZ 0.31009 0.06310 0.18605 0.09063 0.20290 76 6 C 1S 0.00980 0.00626 0.01534 -0.01158 -0.01431 77 2S -0.02246 0.04592 0.07425 -0.52509 -0.34734 78 2PX -0.05569 -0.04440 -0.00167 0.03736 -0.00015 79 2PY -0.09812 -0.04975 -0.05919 0.10298 0.05506 80 2PZ -0.01843 -0.01367 -0.00875 0.16534 0.06964 81 3S -0.31035 -0.12328 -0.50815 1.97099 0.32747 82 3PX 0.02664 0.04637 -0.05531 -0.24640 -0.10004 83 3PY 0.05760 0.00717 -0.01830 -0.99477 -0.13944 84 3PZ 0.01195 -0.01052 0.14605 -0.86777 -0.40079 85 4XX 0.13989 0.13318 0.15911 -0.05396 -0.16910 86 4YY -0.12259 -0.09861 -0.05186 -0.10229 0.04482 87 4ZZ 0.02818 0.00086 -0.06312 0.16518 0.11699 88 4XY -0.13931 -0.09144 -0.05490 -0.06992 -0.02741 89 4XZ -0.06102 -0.06707 -0.01054 0.06317 0.02255 90 4YZ -0.30909 -0.06335 -0.18330 0.09550 -0.20100 91 7 H 1S 0.06762 0.02486 0.01519 -0.24182 0.00232 92 2S 0.07695 0.00267 0.02985 -0.17045 -0.05747 93 8 H 1S 0.04909 0.07259 -0.14521 -0.13185 -0.26116 94 2S 0.00445 0.05768 0.03942 -0.15476 -0.03520 95 9 H 1S 0.04720 0.07395 -0.14132 0.13521 -0.25848 96 2S 0.00157 0.05960 0.04343 0.15350 -0.03107 97 10 H 1S 0.07217 0.02582 0.01979 0.24100 0.00393 98 2S 0.07847 0.00265 0.03561 0.16897 -0.05607 99 11 H 1S 0.26225 0.09957 0.17526 0.03774 0.11515 100 2S -0.05803 -0.00885 -0.01150 -0.31391 0.10719 101 12 H 1S 0.26159 0.09917 0.17680 -0.04333 0.11374 102 2S -0.05908 -0.00537 -0.00517 0.31275 0.10931 103 13 C 1S 0.00914 0.00121 0.01445 -0.00996 -0.00534 104 2S 0.08850 0.30150 -0.01216 0.06736 0.23363 105 2PX 0.11009 -0.03967 -0.17298 0.00965 0.03526 106 2PY 0.13338 -0.27103 0.03756 -0.02057 -0.10450 107 2PZ 0.07478 0.05204 -0.03778 0.09140 0.04327 108 3S -0.11396 -0.09547 -0.71000 -0.11107 -0.02286 109 3PX -0.08554 0.10255 0.29038 -0.53505 -0.11889 110 3PY -0.04070 0.37690 -0.38537 -0.01392 0.27615 111 3PZ -0.29188 -0.01142 0.04759 -0.77871 -0.36139 112 4XX -0.17798 0.31783 0.03912 -0.00983 0.00251 113 4YY 0.31379 -0.42667 0.11062 0.04424 -0.14990 114 4ZZ -0.16074 0.12350 -0.21211 -0.08748 0.11715 115 4XY -0.04156 0.10746 0.14353 -0.00121 -0.00480 116 4XZ -0.13144 -0.01918 0.32002 0.10941 0.12703 117 4YZ -0.08828 0.17736 0.19006 0.06348 -0.18950 118 14 C 1S 0.00873 0.00155 0.01488 0.00964 -0.00534 119 2S 0.08030 0.30144 -0.02013 -0.07576 0.22887 120 2PX 0.10922 -0.04369 -0.17017 -0.00616 0.03533 121 2PY -0.13288 0.26853 -0.03785 -0.02510 0.10491 122 2PZ 0.07439 0.04841 -0.04083 -0.09229 0.04096 123 3S -0.09188 -0.11531 -0.68615 0.12822 -0.00544 124 3PX -0.08896 0.11157 0.30208 0.52971 -0.10464 125 3PY 0.04705 -0.38147 0.38758 -0.01052 -0.27176 126 3PZ -0.29211 -0.01070 0.08369 0.78498 -0.35000 127 4XX -0.17690 0.31889 0.04132 0.00461 0.00372 128 4YY 0.31271 -0.43113 0.10864 -0.03844 -0.14824 129 4ZZ -0.16205 0.12523 -0.20826 0.08837 0.11565 130 4XY 0.04304 -0.10474 -0.14266 0.00261 0.00580 131 4XZ -0.12838 -0.01256 0.31111 -0.11578 0.12618 132 4YZ 0.08476 -0.17364 -0.19031 0.06698 0.19293 133 15 H 1S -0.05633 0.13089 0.27865 -0.10988 -0.25752 134 2S -0.09487 -0.09819 0.18046 -0.25167 -0.14501 135 16 H 1S -0.05741 0.12941 0.28495 0.10592 -0.25695 136 2S -0.09630 -0.09584 0.18885 0.25128 -0.14169 137 17 H 1S 0.09153 0.02288 0.05009 0.03222 0.02292 138 2S 0.01761 0.00450 0.05277 0.17238 -0.01019 139 18 H 1S 0.09159 0.02322 0.04746 -0.03091 0.02201 140 2S 0.01795 0.00487 0.04647 -0.17184 -0.01208 141 19 C 1S -0.00663 -0.03567 0.03165 0.00017 -0.02570 142 2S -0.06074 -0.14588 0.08654 -0.00039 0.06432 143 2PX 0.08953 -0.03990 0.11667 -0.00011 -0.10393 144 2PY -0.00389 -0.00482 0.00017 -0.11026 -0.00101 145 2PZ -0.02062 -0.12800 0.02421 0.00155 -0.03810 146 3S 0.02444 1.26956 -1.01540 -0.00305 0.53111 147 3PX 0.23279 0.24933 0.03097 -0.00433 0.00599 148 3PY 0.00205 0.00167 -0.00072 0.06863 0.00104 149 3PZ -0.34552 -0.53401 0.06822 0.00426 0.13543 150 4XX 0.34482 0.26153 -0.00590 -0.00291 -0.05555 151 4YY -0.27382 -0.08814 0.23150 -0.00058 -0.17725 152 4ZZ -0.06894 -0.11820 -0.23958 0.00330 0.23905 153 4XY -0.00639 -0.00822 0.00181 -0.19442 -0.00249 154 4XZ -0.02108 -0.11208 0.12921 0.00108 -0.22086 155 4YZ -0.00556 -0.00628 -0.00026 -0.12156 0.00040 156 20 O 1S -0.01552 0.02360 0.00144 -0.00215 -0.00267 157 2S 0.11541 0.16655 -0.50826 -0.22983 0.15872 158 2PX -0.05596 0.21375 0.12846 -0.03240 0.04225 159 2PY -0.06229 0.00601 0.10995 0.09603 -0.04231 160 2PZ -0.11446 0.04167 0.05418 0.00474 0.05788 161 3S 0.07235 -0.77034 0.97146 0.68535 -0.17132 162 3PX -0.02538 -0.37111 -0.15928 -0.09401 -0.10578 163 3PY -0.02214 0.20980 -0.21428 -0.14661 0.04000 164 3PZ 0.26904 0.01559 -0.05079 -0.06202 -0.09344 165 4XX -0.07208 -0.04513 -0.00760 -0.04932 0.00456 166 4YY 0.01265 0.05373 -0.15234 -0.02454 0.03784 167 4ZZ 0.07842 0.11199 -0.04764 -0.04162 -0.00495 168 4XY 0.10429 0.26276 -0.02230 -0.05561 0.08266 169 4XZ -0.16020 0.04518 0.17227 0.05153 -0.07895 170 4YZ -0.17028 -0.04422 -0.04774 -0.03148 0.08014 171 21 O 1S -0.01604 0.02308 0.00194 0.00182 -0.00251 172 2S 0.12124 0.16827 -0.49753 0.23436 0.16438 173 2PX -0.05148 0.22080 0.12397 0.02654 0.04286 174 2PY 0.06792 -0.00098 -0.10950 0.09758 0.04427 175 2PZ -0.11037 0.04569 0.05278 -0.00659 0.05748 176 3S 0.06868 -0.76663 0.93550 -0.69024 -0.18912 177 3PX -0.02977 -0.38191 -0.14527 0.10498 -0.10327 178 3PY 0.01665 -0.21203 0.21030 -0.14695 -0.04410 179 3PZ 0.26350 0.01196 -0.04904 0.06241 -0.09038 180 4XX -0.07027 -0.04307 -0.00870 0.05038 0.00708 181 4YY 0.00989 0.05198 -0.14679 0.02624 0.03830 182 4ZZ 0.08009 0.11170 -0.04597 0.03991 -0.00481 183 4XY -0.10833 -0.26918 0.02285 -0.04963 -0.08479 184 4XZ -0.16009 0.04283 0.17456 -0.05381 -0.07872 185 4YZ 0.16732 0.03918 0.04849 -0.03343 -0.07948 186 22 H 1S -0.33533 -0.47196 0.15271 0.00403 -0.09046 187 2S -0.04530 -0.21837 0.15192 0.00128 -0.05372 188 23 H 1S 0.13100 0.06847 0.28832 -0.00294 -0.31764 189 2S 0.13891 0.02151 0.07076 -0.00083 -0.02047 146 147 148 149 150 V V V V V Eigenvalues -- 2.08187 2.12333 2.13055 2.17132 2.17903 1 1 C 1S -0.01599 0.01222 -0.03413 -0.00139 0.00344 2 2S -0.46772 0.05661 -0.19085 -0.31678 -0.15989 3 2PX 0.00310 0.04872 -0.09417 -0.02952 -0.00178 4 2PY 0.06585 0.03569 -0.09741 0.09181 0.03384 5 2PZ 0.05043 0.06269 0.04043 -0.04318 -0.00607 6 3S 1.32441 -0.32581 0.99116 0.54406 0.21472 7 3PX 0.01403 0.15366 0.56297 -0.00588 -0.14333 8 3PY -0.74994 0.23634 0.16441 -0.59288 -0.15697 9 3PZ 0.20499 -0.05516 -0.33302 0.17227 -0.08543 10 4XX 0.25147 -0.04202 0.11305 0.09095 0.00162 11 4YY -0.15661 0.11690 -0.01432 -0.09130 -0.15876 12 4ZZ -0.03137 -0.10401 -0.07318 0.06663 0.15609 13 4XY 0.05675 -0.07225 -0.18387 -0.03126 0.11268 14 4XZ -0.00056 0.09295 -0.26484 -0.01626 -0.06318 15 4YZ -0.06960 0.02591 0.28647 -0.00453 -0.02600 16 2 C 1S 0.01533 -0.01174 -0.00801 0.01399 0.00971 17 2S -0.13908 -0.07160 -0.05768 0.00137 0.08761 18 2PX -0.06902 -0.00200 -0.00812 -0.02502 -0.00603 19 2PY 0.01460 0.00286 0.05645 -0.01312 -0.00676 20 2PZ -0.07481 0.04682 0.01936 -0.01874 -0.02843 21 3S -0.32772 0.32340 0.19737 -0.24293 -0.54381 22 3PX 0.03820 -0.13045 -0.15643 -0.04021 0.00369 23 3PY -0.02133 -0.00801 -0.18743 0.09485 0.10528 24 3PZ -0.12784 0.44968 -0.06572 -0.17546 0.04297 25 4XX 0.01503 0.41183 -0.08662 -0.07048 -0.01786 26 4YY 0.11564 -0.05723 -0.04076 0.07136 -0.02910 27 4ZZ -0.08346 -0.38094 0.14225 0.04300 0.02935 28 4XY 0.15804 -0.19488 -0.22732 0.09931 -0.02213 29 4XZ 0.03452 0.14552 -0.20078 -0.01674 0.11494 30 4YZ -0.02934 0.30418 0.10138 0.00136 -0.00930 31 3 C 1S 0.01504 -0.01179 0.00724 0.01293 -0.01028 32 2S -0.14158 -0.06962 0.05401 -0.00914 -0.08923 33 2PX -0.06795 -0.00223 0.01048 -0.02450 0.00657 34 2PY -0.01299 -0.00449 0.05574 0.01080 -0.00663 35 2PZ -0.07462 0.04665 -0.01515 -0.01693 0.02977 36 3S -0.30428 0.31028 -0.16182 -0.18515 0.55677 37 3PX 0.04578 -0.13931 0.15912 -0.03759 -0.00043 38 3PY 0.02127 0.01074 -0.18967 -0.07900 0.10584 39 3PZ -0.12124 0.45035 0.08574 -0.17131 -0.03559 40 4XX 0.01836 0.40894 0.10225 -0.07329 0.02554 41 4YY 0.11662 -0.05815 0.03745 0.06996 0.02519 42 4ZZ -0.08826 -0.37709 -0.15603 0.04875 -0.03427 43 4XY -0.16686 0.20332 -0.21839 -0.09204 -0.01930 44 4XZ 0.04013 0.13670 0.21064 -0.02386 -0.11080 45 4YZ 0.03123 -0.30479 0.09042 -0.00534 -0.01201 46 4 C 1S -0.01447 0.01051 0.03723 -0.00173 -0.00258 47 2S -0.45164 0.04116 0.21479 -0.30893 0.17056 48 2PX 0.00765 0.04412 0.09661 -0.03106 0.00379 49 2PY -0.06805 -0.03263 -0.09945 -0.08741 0.03446 50 2PZ 0.04846 0.06425 -0.04234 -0.04254 0.00694 51 3S 1.26016 -0.26065 -1.10474 0.52648 -0.25035 52 3PX -0.00594 0.17603 -0.57172 0.01528 0.14210 53 3PY 0.73962 -0.22847 0.13160 0.56238 -0.17044 54 3PZ 0.21529 -0.06231 0.33125 0.16319 0.08157 55 4XX 0.24370 -0.03733 -0.11760 0.09057 -0.00178 56 4YY -0.15428 0.11491 0.02025 -0.08564 0.16214 57 4ZZ -0.02875 -0.10512 0.07134 0.06169 -0.16007 58 4XY -0.06127 0.07809 -0.17980 0.04005 0.11400 59 4XZ 0.00909 0.08209 0.26917 -0.02273 0.06533 60 4YZ 0.08070 -0.03393 0.28509 -0.00549 -0.02491 61 5 C 1S 0.02676 0.00628 0.00005 0.00216 -0.00075 62 2S 0.32608 0.35361 -0.13672 -0.07924 -0.14413 63 2PX 0.01163 -0.01062 0.01854 -0.00394 -0.05393 64 2PY 0.12659 0.13615 -0.01614 0.01200 -0.06054 65 2PZ -0.03956 -0.04475 0.12525 0.01612 -0.01210 66 3S -1.00376 -0.09876 0.05828 -0.28201 0.48822 67 3PX 0.04569 -0.03546 0.10762 0.03618 -0.01307 68 3PY -0.07849 -0.24111 -0.30212 0.03631 0.17936 69 3PZ 0.47872 0.09405 -0.06753 0.06258 0.06191 70 4XX 0.24322 0.15486 -0.17316 0.01859 0.18199 71 4YY -0.10366 -0.28526 -0.08377 0.01834 -0.03111 72 4ZZ -0.10373 0.17052 0.18156 -0.02566 -0.09993 73 4XY 0.05162 0.03680 -0.04556 0.04344 -0.20924 74 4XZ -0.12173 0.14057 0.18814 -0.11823 0.10974 75 4YZ 0.10933 -0.08724 0.07467 0.14616 -0.02560 76 6 C 1S 0.02666 0.00606 -0.00146 0.00248 0.00031 77 2S 0.33230 0.34712 0.12862 -0.07912 0.14548 78 2PX 0.01069 -0.00948 -0.01997 -0.00270 0.05375 79 2PY -0.12761 -0.13618 -0.01411 -0.01225 -0.05994 80 2PZ -0.04427 -0.04097 -0.12525 0.02095 0.01087 81 3S -1.02263 -0.07245 -0.00316 -0.32450 -0.46889 82 3PX 0.04807 -0.03741 -0.10737 0.04582 0.01209 83 3PY 0.07277 0.24790 -0.29306 -0.01418 0.18562 84 3PZ 0.48982 0.08124 0.04332 0.07474 -0.06589 85 4XX 0.24871 0.15104 0.16083 0.01192 -0.18364 86 4YY -0.10113 -0.28735 0.08106 0.01478 0.02877 87 4ZZ -0.10945 0.17439 -0.16783 -0.01867 0.10271 88 4XY -0.05026 -0.03090 -0.04552 -0.04536 -0.20968 89 4XZ -0.13121 0.14874 -0.17845 -0.11505 -0.10313 90 4YZ -0.10792 0.08539 0.07629 -0.14985 -0.02277 91 7 H 1S 0.12299 -0.10401 -0.11140 0.13717 0.10409 92 2S 0.14330 -0.07432 -0.19898 0.16259 0.00094 93 8 H 1S 0.12275 -0.33401 -0.14950 0.08434 0.08386 94 2S 0.04583 -0.08534 0.08172 0.02335 -0.00603 95 9 H 1S 0.12589 -0.33864 0.13807 0.07619 -0.08857 96 2S 0.04151 -0.08315 -0.08674 0.02523 0.00586 97 10 H 1S 0.12499 -0.10712 0.11379 0.12937 -0.10497 98 2S 0.14769 -0.07994 0.19628 0.15290 -0.00331 99 11 H 1S 0.16619 -0.13278 -0.14500 0.14752 -0.07696 100 2S -0.10964 0.00257 -0.05066 -0.04066 -0.03336 101 12 H 1S 0.17145 -0.13755 0.13365 0.14459 0.07046 102 2S -0.11045 0.00266 0.05444 -0.04527 0.03295 103 13 C 1S 0.00275 -0.00114 0.03461 0.02382 -0.02579 104 2S 0.14536 -0.06566 0.78101 0.58149 -0.48596 105 2PX -0.05906 0.04297 -0.14145 0.02685 -0.12223 106 2PY -0.01454 0.01441 0.03954 -0.20053 -0.01801 107 2PZ -0.04873 -0.01525 0.08166 0.06688 -0.11706 108 3S -0.26335 0.09057 -2.73847 -0.54875 1.50595 109 3PX 0.26407 -0.17319 0.20210 -0.31215 0.48859 110 3PY 0.02384 -0.03248 0.44541 0.49698 -0.68367 111 3PZ -0.06550 0.05339 -0.84985 -0.48509 0.59316 112 4XX -0.03612 -0.05723 -0.09894 -0.21589 0.23046 113 4YY -0.04567 -0.01886 -0.01459 -0.19282 -0.00361 114 4ZZ 0.05104 0.09488 -0.00643 0.41201 -0.24106 115 4XY 0.01204 -0.02322 0.06378 -0.03452 0.12951 116 4XZ 0.21423 -0.08938 0.19315 -0.03760 0.30988 117 4YZ -0.13580 -0.02589 -0.05038 -0.09208 -0.23027 118 14 C 1S 0.00103 -0.00018 -0.03538 0.02481 0.02470 119 2S 0.10751 -0.03785 -0.77996 0.60609 0.46999 120 2PX -0.05291 0.03686 0.14706 0.02688 0.12181 121 2PY 0.01663 -0.01528 0.04563 0.19976 -0.02177 122 2PZ -0.05277 -0.01242 -0.07761 0.06987 0.11542 123 3S -0.12064 -0.00792 2.77209 -0.61862 -1.48022 124 3PX 0.26462 -0.16311 -0.23364 -0.30901 -0.48255 125 3PY 0.00688 0.01839 0.42093 -0.51422 -0.67982 126 3PZ -0.02107 0.01747 0.84665 -0.50818 -0.57607 127 4XX -0.03082 -0.06016 0.09471 -0.22258 -0.22755 128 4YY -0.04368 -0.01806 0.00369 -0.19195 0.00428 129 4ZZ 0.04909 0.09109 0.02332 0.41579 0.23688 130 4XY -0.00802 0.01974 0.07044 0.03705 0.12814 131 4XZ 0.20739 -0.07662 -0.21089 -0.04020 -0.30732 132 4YZ 0.13303 0.02912 -0.05527 0.09023 -0.23042 133 15 H 1S -0.12350 -0.05759 0.04627 -0.26290 0.00695 134 2S 0.08630 0.03951 -0.02390 -0.13459 0.21255 135 16 H 1S -0.12373 -0.05720 -0.05391 -0.26200 -0.00566 136 2S 0.08923 0.03813 0.01332 -0.13733 -0.20937 137 17 H 1S 0.01111 0.42914 -0.08890 -0.02635 0.04477 138 2S 0.01602 0.02530 -0.00592 -0.06682 0.08274 139 18 H 1S 0.01267 0.42746 0.10440 -0.03259 -0.04034 140 2S 0.01614 0.02867 0.00236 -0.06911 -0.08257 141 19 C 1S -0.00975 -0.00393 -0.00036 -0.02569 0.00030 142 2S -0.01734 -0.18918 -0.00730 -0.49402 0.00705 143 2PX -0.03682 0.03345 0.00020 0.06015 -0.00121 144 2PY -0.00106 0.00161 -0.04920 -0.00020 -0.06061 145 2PZ 0.02205 0.03309 0.00070 0.04271 -0.00051 146 3S 0.40605 0.34021 0.01204 0.85983 -0.01194 147 3PX -0.53824 -0.43166 -0.00206 -0.75483 0.01145 148 3PY 0.00236 -0.00109 0.06550 -0.00176 0.01385 149 3PZ 0.72568 0.10585 -0.01868 -0.36141 0.00467 150 4XX -0.24244 -0.13334 -0.00280 -0.34661 0.00223 151 4YY -0.05853 0.10401 0.00497 0.29365 -0.00480 152 4ZZ 0.33444 0.04204 -0.00290 0.04650 0.00268 153 4XY -0.00023 0.00135 -0.03512 0.00490 0.22362 154 4XZ -0.29642 0.11751 0.01320 0.61517 -0.00939 155 4YZ 0.00026 0.00178 -0.04951 -0.00329 -0.32873 156 20 O 1S 0.00058 0.00056 -0.00700 0.00915 0.01588 157 2S 0.12173 0.06141 -0.32764 -0.13913 -0.16925 158 2PX 0.03371 -0.08875 0.07714 -0.10282 0.15115 159 2PY -0.04415 0.01907 0.04414 0.12825 0.09918 160 2PZ 0.10403 0.00627 -0.00312 -0.08272 0.05286 161 3S -0.28754 -0.17521 0.98627 0.10704 -0.26665 162 3PX 0.03710 0.12963 -0.42632 -0.06789 -0.09012 163 3PY 0.11193 0.03720 -0.15463 -0.11360 -0.03540 164 3PZ -0.25567 -0.13928 -0.04559 -0.05011 0.06901 165 4XX 0.21683 -0.01019 0.02143 -0.15556 -0.00125 166 4YY 0.07030 0.04955 -0.12099 0.00129 -0.01007 167 4ZZ -0.26267 -0.02106 -0.02737 0.15479 -0.00790 168 4XY -0.13412 -0.07301 -0.04974 0.02083 0.16440 169 4XZ -0.03801 0.05055 -0.08131 0.03531 0.21993 170 4YZ 0.19953 0.04932 -0.00145 -0.04725 -0.18291 171 21 O 1S 0.00124 0.00041 0.00728 0.00881 -0.01620 172 2S 0.13871 0.04552 0.32981 -0.13886 0.17560 173 2PX 0.02989 -0.08451 -0.08502 -0.10518 -0.14902 174 2PY 0.04601 -0.02257 0.03997 -0.12739 0.10185 175 2PZ 0.10428 0.00687 -0.00316 -0.08359 -0.05117 176 3S -0.34449 -0.13416 -0.99709 0.12050 0.25827 177 3PX 0.05944 0.11219 0.43243 -0.07147 0.09426 178 3PY -0.12233 -0.02964 -0.14978 0.11318 -0.03720 179 3PZ -0.25273 -0.14047 0.05163 -0.05133 -0.06664 180 4XX 0.21607 -0.00882 -0.03841 -0.15391 0.00052 181 4YY 0.07545 0.04433 0.12303 -0.00024 0.00976 182 4ZZ -0.25939 -0.02336 0.04491 0.15359 0.00877 183 4XY 0.13220 0.07474 -0.05332 -0.01566 0.16146 184 4XZ -0.03274 0.04854 0.08557 0.02985 -0.22005 185 4YZ -0.20131 -0.04898 0.00218 0.04474 -0.18401 186 22 H 1S 0.19476 0.17534 0.00268 0.39423 -0.00458 187 2S 0.21887 0.09611 -0.00507 0.02342 -0.00127 188 23 H 1S -0.58392 -0.10477 0.00823 0.02875 -0.00125 189 2S -0.19757 -0.08280 0.00308 -0.02293 0.00074 151 152 153 154 155 V V V V V Eigenvalues -- 2.25719 2.25839 2.28329 2.28978 2.29369 1 1 C 1S 0.01214 -0.01157 -0.00849 0.01656 -0.02280 2 2S 0.34701 -0.13335 0.06847 0.08416 -0.36905 3 2PX -0.05339 0.00082 0.00342 0.02872 0.02193 4 2PY -0.07222 0.00737 -0.00533 0.00816 0.00234 5 2PZ -0.15241 0.01181 0.01427 0.05981 0.16274 6 3S -1.42660 0.44544 0.16299 -0.74019 2.23016 7 3PX 0.37695 0.27637 -0.40992 0.32906 -0.03454 8 3PY 0.98793 0.19138 -0.30395 0.48255 -1.02708 9 3PZ 0.06741 0.04509 0.08723 -0.37286 -0.01563 10 4XX -0.20262 -0.32142 -0.14154 -0.18112 0.32904 11 4YY 0.06652 0.22886 -0.19220 0.16258 0.04658 12 4ZZ 0.06823 0.08818 0.31235 0.02282 -0.27408 13 4XY -0.16744 -0.08696 0.42909 -0.23473 -0.06902 14 4XZ 0.03532 -0.01920 -0.26471 0.13146 0.06491 15 4YZ 0.04026 0.18446 -0.00231 0.07735 0.00928 16 2 C 1S -0.01298 -0.00692 0.01685 -0.02818 0.01883 17 2S 0.13357 0.03368 -0.08649 -0.11106 0.21657 18 2PX 0.10481 0.04938 -0.02252 0.01185 -0.02101 19 2PY -0.01614 0.01908 0.05461 -0.04934 -0.02833 20 2PZ 0.06490 -0.00180 -0.01259 0.04345 -0.05693 21 3S 0.73646 0.10552 -0.26671 1.02291 -1.42127 22 3PX -0.03974 -0.02624 -0.17392 0.07868 -0.42654 23 3PY -0.06244 -0.00408 -0.03536 -0.45653 0.21701 24 3PZ 0.19928 0.09014 -0.04576 0.34743 -0.08335 25 4XX -0.20227 -0.33310 0.08419 -0.12214 0.13000 26 4YY 0.07789 0.01399 0.19621 0.16120 0.02829 27 4ZZ 0.08448 0.28249 -0.22611 -0.07465 -0.20109 28 4XY -0.16223 0.05187 -0.03479 -0.21247 0.29371 29 4XZ -0.03760 0.06087 -0.10471 0.11028 0.00002 30 4YZ 0.10517 0.03626 0.10518 0.33163 -0.17347 31 3 C 1S 0.01319 -0.00567 0.01424 0.02995 -0.01956 32 2S -0.13098 0.03621 -0.10273 0.09872 -0.21617 33 2PX -0.10691 0.04408 -0.02363 -0.01467 0.02243 34 2PY -0.01402 -0.01914 -0.05141 -0.05541 -0.02752 35 2PZ -0.06530 -0.00473 -0.00791 -0.04590 0.05807 36 3S -0.74411 0.03307 -0.16348 -1.04750 1.43613 37 3PX 0.04004 -0.02797 -0.15552 -0.09422 0.43422 38 3PY -0.06394 -0.00450 0.07807 -0.45163 0.21722 39 3PZ -0.20506 0.07072 -0.02101 -0.35021 0.08570 40 4XX 0.21401 -0.32266 0.07359 0.12596 -0.13307 41 4YY -0.08297 0.01072 0.20632 -0.13894 -0.03245 42 4ZZ -0.09050 0.27601 -0.22713 0.05523 0.20654 43 4XY -0.15919 -0.06107 0.05978 -0.20921 0.29159 44 4XZ 0.03156 0.06530 -0.09590 -0.12138 0.00613 45 4YZ 0.11068 -0.02844 -0.14154 0.32012 -0.17034 46 4 C 1S -0.01199 -0.01267 -0.00672 -0.01772 0.02365 47 2S -0.34439 -0.15848 0.07542 -0.08272 0.37321 48 2PX 0.05254 0.00289 0.00578 -0.02772 -0.02148 49 2PY -0.07115 -0.01268 0.00216 0.00796 0.00193 50 2PZ 0.15065 0.01755 0.01725 -0.05677 -0.16285 51 3S 1.41661 0.54148 0.06767 0.77419 -2.25741 52 3PX -0.38755 0.25230 -0.38879 -0.37048 0.04961 53 3PY 0.99270 -0.12782 0.25607 0.51807 -1.04055 54 3PZ -0.07381 0.04449 0.04733 0.38397 0.01358 55 4XX 0.21934 -0.31226 -0.15925 0.16534 -0.32534 56 4YY -0.07373 0.22624 -0.18311 -0.17944 -0.04028 57 4ZZ -0.07777 0.08581 0.32010 0.00884 0.26454 58 4XY -0.16293 0.07557 -0.41037 -0.27618 -0.05819 59 4XZ -0.02925 -0.01550 -0.25145 -0.15727 -0.05772 60 4YZ 0.04832 -0.17848 -0.00385 0.07558 0.00817 61 5 C 1S 0.02509 0.00914 0.01252 0.00233 -0.02455 62 2S 0.32014 0.24043 -0.03939 -0.01400 -0.41488 63 2PX -0.02085 0.00302 0.06372 0.00092 0.05161 64 2PY -0.04877 0.10562 0.07381 0.00967 0.11574 65 2PZ -0.05690 -0.03454 0.06386 -0.00547 0.09532 66 3S -2.23695 -0.44936 -0.10857 -0.52631 2.59446 67 3PX 0.41348 -0.04610 0.17685 0.47013 -0.21553 68 3PY -0.94824 0.01028 -0.03720 0.04722 0.84854 69 3PZ 1.04357 0.09542 0.00378 0.18762 -1.55498 70 4XX 0.03228 0.21329 -0.04068 -0.09202 -0.21956 71 4YY -0.03534 -0.25004 -0.08545 -0.02401 0.08594 72 4ZZ -0.01524 0.07006 0.19934 0.12438 0.17596 73 4XY 0.03319 0.01918 -0.19271 0.14539 0.32514 74 4XZ -0.07813 -0.02506 -0.38148 -0.45164 -0.19833 75 4YZ -0.06403 0.00947 -0.05643 -0.07873 0.06175 76 6 C 1S -0.02554 0.00803 0.01287 -0.00060 0.02403 77 2S -0.33190 0.22994 -0.03256 0.01817 0.41588 78 2PX 0.01991 0.00493 0.06308 0.00584 -0.05461 79 2PY -0.04176 -0.10778 -0.07135 -0.00049 0.11746 80 2PZ 0.05781 -0.03507 0.05947 0.01042 -0.09776 81 3S 2.25397 -0.33760 -0.18240 0.49361 -2.58139 82 3PX -0.41155 -0.06603 0.22074 -0.44995 0.20732 83 3PY -0.95233 -0.05590 0.03488 0.04990 0.85311 84 3PZ -1.04419 0.04203 0.04461 -0.17398 1.54998 85 4XX -0.03986 0.21293 -0.04651 0.09312 0.21665 86 4YY 0.05066 -0.24713 -0.08633 0.01329 -0.08145 87 4ZZ 0.00492 0.06912 0.20587 -0.10756 -0.17964 88 4XY 0.02990 -0.02260 0.18089 0.16516 0.32207 89 4XZ 0.08665 -0.02368 -0.41695 0.40981 0.20940 90 4YZ -0.06643 -0.00922 0.06552 -0.07114 0.06250 91 7 H 1S -0.09121 -0.22276 0.11451 -0.10920 -0.00940 92 2S -0.24700 -0.11360 0.13653 -0.08310 0.17065 93 8 H 1S -0.04555 0.14326 -0.09022 -0.09925 0.08368 94 2S -0.07203 -0.07943 -0.05471 0.02887 -0.04859 95 9 H 1S 0.04139 0.14875 -0.10116 0.09310 -0.08145 96 2S 0.07612 -0.07394 -0.04693 -0.03464 0.05001 97 10 H 1S 0.09855 -0.21872 0.10839 0.11815 0.00651 98 2S 0.24978 -0.09777 0.12994 0.09722 -0.17391 99 11 H 1S -0.07377 0.06055 -0.02566 0.07333 0.18274 100 2S -0.33398 0.02321 0.01191 -0.08300 0.38043 101 12 H 1S 0.07390 0.06569 -0.02227 -0.07352 -0.18454 102 2S 0.33194 0.03963 -0.00014 0.08035 -0.38035 103 13 C 1S 0.01087 0.01475 -0.00824 -0.00818 0.01578 104 2S 0.14809 0.17995 -0.01550 -0.36673 0.10447 105 2PX 0.06676 0.01812 0.03318 -0.07407 0.01291 106 2PY 0.07824 -0.05387 -0.00557 -0.01412 0.03155 107 2PZ 0.09749 -0.00941 0.01840 -0.11425 0.00474 108 3S -0.74494 -0.40036 0.11458 1.22492 -0.82318 109 3PX -0.78084 -0.06613 -0.06346 0.55543 0.02255 110 3PY 0.44639 -0.02677 0.09251 -0.74236 0.13134 111 3PZ -0.80692 -0.22814 -0.02098 0.77227 -0.40276 112 4XX -0.03422 0.18807 0.09991 0.15571 0.10427 113 4YY -0.05841 -0.07692 -0.04518 -0.00964 -0.03743 114 4ZZ 0.10619 -0.09959 -0.06255 -0.09539 -0.05972 115 4XY 0.07149 0.03972 -0.02207 0.00770 0.03641 116 4XZ -0.31326 -0.17919 -0.04105 0.16868 0.06616 117 4YZ -0.26167 -0.12653 -0.00021 0.06204 -0.10588 118 14 C 1S -0.01108 0.01454 -0.00966 0.00728 -0.01596 119 2S -0.15538 0.17445 -0.05201 0.36213 -0.10767 120 2PX -0.06771 0.01861 0.02448 0.07657 -0.01447 121 2PY 0.07508 0.05726 0.00975 -0.01464 0.03020 122 2PZ -0.09772 -0.01315 0.00567 0.11515 -0.00547 123 3S 0.75564 -0.37493 0.26304 -1.20718 0.82818 124 3PX 0.78446 -0.03601 0.00799 -0.55495 -0.02092 125 3PY 0.44797 0.03893 -0.00881 -0.74746 0.13677 126 3PZ 0.81250 -0.20026 0.08287 -0.76183 0.40782 127 4XX 0.02285 0.18907 0.11125 -0.15026 -0.10404 128 4YY 0.06210 -0.07274 -0.04332 0.00734 0.03737 129 4ZZ -0.09839 -0.10412 -0.07235 0.09183 0.05944 130 4XY 0.07511 -0.03588 0.02437 0.00817 0.03590 131 4XZ 0.32280 -0.16898 -0.02078 -0.16701 -0.06769 132 4YZ -0.26884 0.11157 -0.01502 0.06057 -0.10728 133 15 H 1S -0.23664 0.02595 -0.00159 0.16395 -0.02683 134 2S -0.29179 -0.05099 -0.02233 0.28368 -0.03714 135 16 H 1S 0.23586 0.03598 0.02126 -0.16363 0.02917 136 2S 0.29225 -0.04215 0.01388 -0.27971 0.03805 137 17 H 1S -0.01450 -0.11704 0.17167 0.15884 0.12595 138 2S -0.01765 0.07357 -0.02224 0.01976 0.09486 139 18 H 1S 0.01400 -0.11416 0.18305 -0.14353 -0.13020 140 2S 0.01619 0.07382 -0.02386 -0.02082 -0.09487 141 19 C 1S 0.00009 -0.00588 0.00021 0.00007 0.00012 142 2S 0.00412 -0.24907 0.09027 0.00495 0.00103 143 2PX -0.00051 0.04952 -0.05381 -0.00230 0.00014 144 2PY 0.01231 -0.00024 0.00035 -0.01662 -0.01768 145 2PZ -0.00018 0.02231 -0.01682 -0.00076 0.00020 146 3S -0.00773 0.42673 -0.05396 -0.00379 -0.00325 147 3PX 0.00807 -0.49864 0.23788 0.01141 0.00125 148 3PY -0.04161 -0.00086 -0.00380 0.07668 0.06211 149 3PZ -0.00015 0.05046 -0.16672 -0.00610 0.00149 150 4XX -0.00533 0.13829 0.05167 0.00006 0.00087 151 4YY -0.00433 0.13899 0.00159 -0.00016 -0.00147 152 4ZZ 0.00942 -0.25542 -0.07881 -0.00103 0.00066 153 4XY 0.41435 0.01170 0.01508 -0.15914 0.19289 154 4XZ -0.00527 0.19425 0.04150 0.00059 -0.00222 155 4YZ -0.34948 -0.01128 -0.01086 0.04909 -0.27789 156 20 O 1S -0.02150 0.00443 0.00636 0.01649 0.00477 157 2S 0.02814 -0.07531 -0.01268 -0.03141 -0.16861 158 2PX -0.06395 -0.03463 0.02442 0.06393 0.08265 159 2PY -0.06154 0.03699 -0.00934 0.06544 0.01958 160 2PZ -0.08854 -0.01912 -0.02996 0.06290 -0.03753 161 3S 0.61227 0.08278 -0.01810 -0.51048 0.37086 162 3PX -0.21157 -0.07312 -0.05730 0.09255 -0.30519 163 3PY -0.05167 0.02588 0.02783 0.05100 -0.03089 164 3PZ 0.13510 -0.05571 0.11659 -0.08111 0.11423 165 4XX -0.15201 0.33431 0.05254 0.08102 0.02435 166 4YY -0.02924 -0.01700 -0.03145 0.01645 -0.08102 167 4ZZ 0.13082 -0.30954 0.01934 -0.06491 0.05218 168 4XY 0.21964 -0.13282 0.00340 -0.02380 0.10695 169 4XZ -0.14587 -0.11662 -0.09433 0.17329 -0.09674 170 4YZ -0.23272 0.00076 -0.04954 0.04003 -0.18251 171 21 O 1S 0.02116 0.00529 0.00826 -0.01582 -0.00492 172 2S -0.02495 -0.07334 -0.01044 0.03145 0.16990 173 2PX 0.06498 -0.03333 0.02949 -0.06067 -0.08295 174 2PY -0.05956 -0.03882 0.00322 0.06627 0.02024 175 2PZ 0.08989 -0.01575 -0.02116 -0.06459 0.03824 176 3S -0.61351 0.05403 -0.09209 0.50192 -0.37178 177 3PX 0.21481 -0.06118 -0.03542 -0.09587 0.30749 178 3PY -0.05026 -0.02926 -0.03613 0.04688 -0.03129 179 3PZ -0.13457 -0.06094 0.10262 0.08986 -0.11560 180 4XX 0.13410 0.34273 0.06340 -0.08036 -0.02460 181 4YY 0.02924 -0.01489 -0.02705 -0.01782 0.08052 182 4ZZ -0.11410 -0.31730 0.00895 0.06944 -0.05183 183 4XY 0.21311 0.14368 0.00791 -0.02512 0.10764 184 4XZ 0.15221 -0.11496 -0.07334 -0.17889 0.09841 185 4YZ -0.23331 -0.01440 0.03526 0.04445 -0.18438 186 22 H 1S -0.00012 0.06842 -0.05849 -0.00196 -0.00080 187 2S -0.00268 0.15783 -0.11302 -0.00522 0.00047 188 23 H 1S -0.00373 0.07039 0.12604 0.00355 -0.00006 189 2S 0.00370 -0.14856 0.03008 0.00193 0.00000 156 157 158 159 160 V V V V V Eigenvalues -- 2.32933 2.36334 2.39883 2.42706 2.45556 1 1 C 1S 0.00270 -0.02956 0.04768 -0.05079 -0.02631 2 2S 0.03995 -0.51153 0.34730 -0.10659 0.03184 3 2PX -0.01221 -0.06781 0.15019 -0.07976 -0.02477 4 2PY -0.01128 0.08532 -0.00824 -0.06579 -0.06388 5 2PZ -0.05538 -0.03510 0.13571 -0.04500 -0.00996 6 3S -0.29459 1.35859 -2.06419 1.42873 0.57952 7 3PX 0.00487 -0.01492 0.54339 -0.24147 -0.04994 8 3PY -0.02463 -0.93870 0.85462 -0.36697 0.00208 9 3PZ 0.01070 0.08893 0.15853 0.13855 0.05969 10 4XX 0.29643 0.15986 0.17283 -0.17585 -0.08052 11 4YY -0.26433 -0.29960 -0.06258 0.37270 0.13026 12 4ZZ -0.03980 0.17323 -0.11036 -0.23262 -0.10030 13 4XY -0.10419 -0.11572 -0.26060 0.27322 0.10290 14 4XZ 0.05970 -0.07286 -0.13000 0.27946 0.16100 15 4YZ -0.15696 -0.24595 -0.06550 -0.10405 -0.04918 16 2 C 1S -0.00074 -0.00695 -0.08350 0.02664 0.00696 17 2S 0.12007 0.13620 -0.49182 0.16701 0.05695 18 2PX -0.00873 -0.04710 0.06926 -0.03847 -0.02468 19 2PY -0.05969 -0.06158 -0.13171 -0.03933 -0.01872 20 2PZ 0.02948 0.00200 0.04369 -0.06587 -0.02823 21 3S -0.05158 -0.68099 3.16108 -0.70727 -0.19959 22 3PX 0.00211 0.12015 0.70358 -0.40722 -0.13104 23 3PY 0.06617 -0.11403 -0.76193 -0.07451 -0.06854 24 3PZ -0.09610 -0.05898 0.99103 -0.25558 -0.06460 25 4XX 0.25332 0.03336 -0.02338 0.05795 0.06370 26 4YY -0.10716 0.13389 0.31506 0.09501 0.00509 27 4ZZ -0.17205 -0.23329 -0.33039 -0.14702 -0.08344 28 4XY -0.08178 -0.37149 0.02573 -0.09123 -0.07535 29 4XZ -0.04100 0.16277 0.46175 -0.38300 -0.17197 30 4YZ -0.03896 -0.15652 0.03288 -0.03169 -0.02842 31 3 C 1S -0.00130 0.00660 0.08311 0.02884 0.00909 32 2S 0.11150 -0.13805 0.49107 0.18603 0.09074 33 2PX -0.00753 0.04898 -0.06816 -0.03962 -0.02551 34 2PY 0.05898 -0.06319 -0.13182 0.03819 0.02182 35 2PZ 0.02942 -0.00065 -0.04230 -0.06752 -0.03045 36 3S -0.00811 0.69170 -3.15031 -0.81088 -0.34408 37 3PX 0.01469 -0.11704 -0.69574 -0.43188 -0.11757 38 3PY -0.06505 -0.11367 -0.76846 0.04098 0.02498 39 3PZ -0.09015 0.06475 -0.98498 -0.27285 -0.13398 40 4XX 0.25342 -0.03642 0.02380 0.05237 0.00436 41 4YY -0.10866 -0.13558 -0.31783 0.09228 0.01271 42 4ZZ -0.16915 0.23738 0.33234 -0.13995 -0.03909 43 4XY 0.07408 -0.37232 0.02595 0.08451 0.04147 44 4XZ -0.04124 -0.15665 -0.45643 -0.38750 -0.16286 45 4YZ 0.04283 -0.15901 0.03408 0.02431 0.04677 46 4 C 1S 0.00381 0.03041 -0.04696 -0.05193 -0.02820 47 2S 0.05806 0.51719 -0.34321 -0.13117 -0.02733 48 2PX -0.00877 0.06740 -0.14895 -0.08286 -0.02611 49 2PY 0.01393 0.08475 -0.00921 0.06064 0.05531 50 2PZ -0.05411 0.03513 -0.13506 -0.04671 -0.01751 51 3S -0.34401 -1.38672 2.03837 1.50383 0.74061 52 3PX 0.00521 0.01751 -0.54622 -0.25283 -0.05703 53 3PY 0.00077 -0.95202 0.84453 0.41025 0.06887 54 3PZ 0.01959 -0.09045 -0.15808 0.14143 0.10045 55 4XX 0.29948 -0.16889 -0.16399 -0.17712 -0.08204 56 4YY -0.26220 0.30497 0.05420 0.37327 0.13579 57 4ZZ -0.04597 -0.16990 0.11008 -0.22829 -0.09060 58 4XY 0.10386 -0.11971 -0.25619 -0.27740 -0.09447 59 4XZ 0.05466 0.06995 0.13138 0.28496 0.16906 60 4YZ 0.15578 -0.25297 -0.06173 0.10434 0.04495 61 5 C 1S -0.01383 -0.00933 -0.00877 0.01889 0.00754 62 2S -0.41283 0.06330 -0.06377 0.04743 0.08756 63 2PX -0.01557 0.03075 -0.01125 -0.00749 0.01802 64 2PY -0.13069 -0.04014 0.08271 -0.04167 -0.01365 65 2PZ 0.10557 -0.14338 0.09160 0.00682 0.01327 66 3S 0.41022 1.26131 -0.31385 -0.75014 -0.42692 67 3PX -0.02493 -0.12850 -0.05978 0.07133 -0.03434 68 3PY 0.16743 0.53734 0.16444 0.21222 0.19305 69 3PZ -0.31628 -0.46098 0.15548 0.34638 0.14239 70 4XX -0.18187 0.04422 -0.11753 0.15320 0.07099 71 4YY 0.22091 0.06558 0.11907 0.17667 0.05628 72 4ZZ -0.03763 -0.05369 0.00287 -0.33855 -0.16337 73 4XY 0.05307 0.33034 -0.48264 0.06041 0.04217 74 4XZ 0.05071 0.10543 -0.07061 -0.13121 -0.02506 75 4YZ 0.00943 -0.29947 0.16049 0.09904 0.01273 76 6 C 1S -0.01389 0.00909 0.00838 0.01927 0.00906 77 2S -0.41662 -0.05773 0.05853 0.05475 0.10169 78 2PX -0.01650 -0.03029 0.01055 -0.00759 0.01763 79 2PY 0.12828 -0.04182 0.08390 0.04404 0.01992 80 2PZ 0.11028 0.14036 -0.09010 0.00210 0.00579 81 3S 0.39456 -1.25158 0.32727 -0.73350 -0.42169 82 3PX -0.02967 0.12660 0.05629 0.06872 -0.03843 83 3PY -0.16147 0.54305 0.16428 -0.20755 -0.13706 84 3PZ -0.31018 0.45550 -0.16241 0.33391 0.11064 85 4XX -0.18321 -0.04786 0.11886 0.15719 0.07972 86 4YY 0.22186 -0.07007 -0.12094 0.17280 0.04553 87 4ZZ -0.03807 0.06186 -0.00304 -0.33917 -0.16133 88 4XY -0.04533 0.33239 -0.48184 -0.06308 -0.04268 89 4XZ 0.05661 -0.10545 0.07551 -0.13577 -0.03808 90 4YZ -0.01711 -0.29967 0.16305 -0.09896 -0.00954 91 7 H 1S 0.20068 0.23569 0.07324 -0.30406 -0.14866 92 2S -0.00449 0.15016 -0.15387 0.11860 -0.00814 93 8 H 1S -0.12090 0.00363 -0.06285 -0.12607 -0.08276 94 2S 0.07525 0.19841 -0.03184 -0.03645 0.00064 95 9 H 1S -0.11909 -0.00200 0.06342 -0.11986 -0.02599 96 2S 0.07246 -0.20053 0.03299 -0.03904 0.00017 97 10 H 1S 0.19997 -0.23995 -0.06768 -0.30309 -0.14878 98 2S -0.00822 -0.15150 0.15142 0.12792 0.00166 99 11 H 1S 0.00273 -0.05450 0.01398 0.21130 0.10627 100 2S 0.10124 0.19973 0.07056 -0.08256 0.01053 101 12 H 1S 0.00255 0.05212 -0.01668 0.21379 0.10858 102 2S 0.10057 -0.19901 -0.06855 -0.08199 0.00710 103 13 C 1S 0.00412 0.02176 -0.00398 0.00096 -0.00264 104 2S 0.34332 0.39756 0.21449 0.00690 -0.09698 105 2PX 0.01029 0.00536 0.00641 0.05967 0.05823 106 2PY -0.12343 0.02391 0.01735 -0.02473 0.03112 107 2PZ 0.03995 0.04406 0.07453 0.00831 -0.00421 108 3S -0.27827 -1.54302 -0.26763 0.00752 0.20928 109 3PX -0.10435 0.09412 -0.05972 -0.19907 0.13555 110 3PY 0.20125 0.54736 0.21211 0.09248 -0.10955 111 3PZ -0.38920 -0.44881 -0.14851 -0.07102 0.04155 112 4XX 0.25018 -0.04758 -0.10475 -0.08160 0.28671 113 4YY -0.15431 -0.01028 0.00221 -0.03108 0.01286 114 4ZZ -0.16033 0.00665 0.05374 0.11693 -0.27026 115 4XY -0.00231 0.04078 0.04655 -0.03725 0.01227 116 4XZ -0.13616 0.04908 -0.03816 -0.00160 -0.06516 117 4YZ -0.16554 -0.04938 -0.07375 -0.01556 0.04275 118 14 C 1S 0.00362 -0.02226 0.00378 0.00088 -0.00001 119 2S 0.34185 -0.40615 -0.21315 0.00858 -0.08973 120 2PX 0.01031 -0.00602 -0.00638 0.06338 0.05755 121 2PY 0.12415 0.02191 0.01794 0.02373 -0.03946 122 2PZ 0.04090 -0.04465 -0.07415 0.00982 -0.00283 123 3S -0.26116 1.55800 0.27094 -0.00766 0.08804 124 3PX -0.11024 -0.09596 0.05915 -0.21700 0.10782 125 3PY -0.20488 0.55171 0.20923 -0.10346 0.03696 126 3PZ -0.38989 0.45501 0.14726 -0.09115 -0.01464 127 4XX 0.24774 0.04627 0.10541 -0.08875 0.29261 128 4YY -0.15210 0.01065 -0.00435 -0.03053 0.00294 129 4ZZ -0.16020 -0.00502 -0.05368 0.12221 -0.26277 130 4XY 0.00302 0.04145 0.04770 0.03217 -0.04755 131 4XZ -0.13898 -0.05105 0.03632 0.00045 -0.06966 132 4YZ 0.16417 -0.05213 -0.07476 0.02029 -0.01266 133 15 H 1S -0.05312 -0.01416 -0.06665 -0.08877 0.12921 134 2S -0.14325 -0.06641 -0.07827 -0.02473 -0.02664 135 16 H 1S -0.05505 0.01553 0.06703 -0.09741 0.11325 136 2S -0.14743 0.06696 0.07624 -0.02997 -0.05042 137 17 H 1S 0.06382 0.13746 0.11544 0.05414 0.01790 138 2S -0.07468 0.05735 0.05807 -0.00492 0.02670 139 18 H 1S 0.05727 -0.13707 -0.11632 0.05825 -0.01550 140 2S -0.07560 -0.05696 -0.05808 -0.00595 0.02734 141 19 C 1S -0.01438 0.00017 -0.00006 -0.00508 -0.00028 142 2S -0.12288 0.00215 -0.00006 -0.11145 -0.04190 143 2PX -0.03792 -0.00013 -0.00028 0.03344 -0.00824 144 2PY -0.00035 0.00131 0.03374 0.00006 0.00046 145 2PZ -0.02363 0.00018 -0.00023 -0.00200 0.01103 146 3S 0.44371 -0.00606 0.00165 0.19800 0.14128 147 3PX -0.20512 0.00438 0.00016 -0.21472 -0.06281 148 3PY 0.00058 0.01917 -0.02094 0.00045 0.00140 149 3PZ -0.15984 0.00043 -0.00115 0.06138 -0.17291 150 4XX 0.23025 0.00147 0.00111 0.27503 -0.65625 151 4YY 0.10868 -0.00051 0.00010 0.07625 -0.02478 152 4ZZ -0.34350 -0.00117 -0.00133 -0.32710 0.68872 153 4XY -0.00066 -0.05816 -0.02630 0.00035 0.01043 154 4XZ 0.23015 -0.00210 0.00054 -0.02353 0.18193 155 4YZ -0.00075 0.05811 0.01885 -0.00228 -0.01281 156 20 O 1S 0.00706 -0.00086 -0.00324 -0.00110 0.01299 157 2S -0.08377 -0.04946 0.09312 -0.00859 0.06477 158 2PX 0.00039 0.00973 -0.04582 -0.03866 0.03572 159 2PY 0.03588 -0.00235 -0.00829 0.01360 0.00273 160 2PZ -0.04316 -0.01871 -0.01795 0.00730 -0.03662 161 3S 0.10747 0.27177 -0.06250 0.05036 -0.37562 162 3PX -0.17796 -0.11501 0.07853 0.05220 -0.05392 163 3PY 0.01203 -0.05296 -0.00085 -0.03824 0.14355 164 3PZ 0.06318 0.03677 0.02699 -0.12956 0.23614 165 4XX 0.35278 0.06040 -0.04035 -0.04652 0.12048 166 4YY -0.07787 -0.01911 0.01216 0.04896 -0.04248 167 4ZZ -0.25857 -0.04745 0.02560 -0.00297 -0.01457 168 4XY -0.08280 -0.04888 -0.01468 -0.11994 0.21249 169 4XZ -0.20088 -0.12143 -0.07770 0.00437 -0.11819 170 4YZ 0.00333 0.03431 0.04075 0.17853 -0.40241 171 21 O 1S 0.00691 0.00071 0.00330 -0.00132 0.01238 172 2S -0.08164 0.05056 -0.09239 -0.00973 0.05373 173 2PX -0.00067 -0.01015 0.04571 -0.03984 0.03619 174 2PY -0.03553 -0.00162 -0.00805 -0.01323 -0.00564 175 2PZ -0.04370 0.01917 0.01756 0.00715 -0.03625 176 3S 0.10528 -0.27173 0.05963 0.06412 -0.32697 177 3PX -0.17523 0.11864 -0.07867 0.05184 -0.06070 178 3PY -0.01162 -0.05181 -0.00164 0.04023 -0.12254 179 3PZ 0.06460 -0.03710 -0.02619 -0.13070 0.23677 180 4XX 0.34994 -0.06380 0.04103 -0.05040 0.13912 181 4YY -0.07708 0.02033 -0.01191 0.04959 -0.03211 182 4ZZ -0.25668 0.04952 -0.02594 -0.00055 -0.04834 183 4XY 0.08101 -0.04794 -0.01380 0.12159 -0.20839 184 4XZ -0.20199 0.12421 0.07715 0.00170 -0.13180 185 4YZ -0.00432 0.03238 0.03985 -0.18259 0.38442 186 22 H 1S -0.04366 -0.00159 -0.00068 -0.12302 0.36119 187 2S 0.02372 -0.00053 -0.00029 0.13579 -0.16722 188 23 H 1S 0.21661 0.00098 0.00090 0.12037 -0.34828 189 2S -0.13358 0.00075 -0.00015 -0.11347 0.21660 161 162 163 164 165 V V V V V Eigenvalues -- 2.46082 2.48221 2.51548 2.54886 2.57496 1 1 C 1S -0.00705 -0.04589 0.03754 -0.01500 -0.02920 2 2S -0.25262 -0.81355 1.09130 -0.71911 -0.04969 3 2PX 0.00845 -0.02664 0.08362 0.03478 -0.03190 4 2PY 0.01810 0.12495 -0.22073 0.17059 -0.04982 5 2PZ -0.04703 -0.00137 0.06725 -0.02374 0.06122 6 3S 0.74150 2.17350 -2.75061 1.24032 0.68927 7 3PX -0.00964 0.08234 0.13317 0.05363 -0.06502 8 3PY -0.24030 -0.95347 1.68708 -0.87535 -0.40423 9 3PZ 0.36627 -0.04910 0.14207 0.20106 0.10012 10 4XX 0.00411 -0.04603 -0.06782 0.10072 -0.06301 11 4YY 0.02622 0.05749 -0.04918 -0.02702 -0.26199 12 4ZZ 0.03979 0.11812 -0.10830 0.11070 0.31308 13 4XY -0.10226 0.04299 -0.02958 -0.13789 -0.01817 14 4XZ 0.03646 0.05844 -0.07906 -0.01891 0.24081 15 4YZ 0.02891 -0.02355 -0.04763 0.03222 -0.11694 16 2 C 1S -0.00221 0.03110 -0.07613 -0.00107 0.01800 17 2S 0.10477 0.31470 -0.69117 -0.11513 0.06696 18 2PX -0.00069 -0.05951 0.02888 -0.11027 -0.04530 19 2PY -0.03956 -0.00388 -0.03760 -0.02219 -0.07149 20 2PZ -0.00906 -0.02778 0.05479 -0.00321 -0.04543 21 3S -0.26419 -1.86918 3.79619 -0.33093 -0.36538 22 3PX 0.35326 -0.30126 0.96832 0.63237 -0.23531 23 3PY 0.05766 0.41010 -1.16545 0.07183 0.02909 24 3PZ -0.45018 -0.36887 0.43648 -0.56787 -0.11918 25 4XX -0.50891 -0.02166 -0.15777 -0.30954 -0.03764 26 4YY 0.10123 -0.00063 0.16324 0.05224 -0.00518 27 4ZZ 0.36061 -0.02845 0.06693 0.28860 0.07065 28 4XY 0.22901 0.06040 -0.13321 0.10773 -0.11775 29 4XZ 0.10470 -0.02288 0.07873 0.16292 -0.11437 30 4YZ -0.25860 0.20180 -0.28410 -0.08407 -0.04227 31 3 C 1S 0.00335 -0.03090 0.07571 0.00130 0.01833 32 2S -0.09476 -0.31348 0.68597 0.11596 0.06820 33 2PX -0.00229 0.05918 -0.02856 0.10993 -0.04523 34 2PY -0.03702 -0.00325 -0.03824 -0.02133 0.06974 35 2PZ 0.00528 0.02721 -0.05386 0.00267 -0.04512 36 3S 0.22657 1.86335 -3.78001 0.32651 -0.37127 37 3PX -0.37075 0.29638 -0.95647 -0.63406 -0.23524 38 3PY 0.06355 0.41306 -1.17323 0.07159 -0.03847 39 3PZ 0.43741 0.36582 -0.42575 0.56694 -0.11576 40 4XX 0.51057 0.01984 0.15638 0.30795 -0.03633 41 4YY -0.09883 0.00269 -0.16761 -0.05140 -0.00864 42 4ZZ -0.36705 0.02799 -0.05951 -0.28776 0.07320 43 4XY 0.23848 0.06225 -0.13369 0.11028 0.11711 44 4XZ -0.12895 0.01930 -0.06915 -0.16584 -0.11370 45 4YZ -0.25595 0.20170 -0.28417 -0.08519 0.03959 46 4 C 1S 0.00375 0.04555 -0.03716 0.01487 -0.02866 47 2S 0.25159 0.81375 -1.09450 0.71924 -0.04984 48 2PX -0.01233 0.02450 -0.08043 -0.03678 -0.03220 49 2PY 0.02513 0.12594 -0.22202 0.17117 0.04816 50 2PZ 0.04459 0.00187 -0.06465 0.02430 0.05987 51 3S -0.65710 -2.16597 2.74187 -1.23635 0.67121 52 3PX 0.00197 -0.08162 -0.12781 -0.05377 -0.06437 53 3PY -0.23538 -0.95208 1.68721 -0.87533 0.40034 54 3PZ -0.35844 0.05140 -0.14128 -0.19758 0.09718 55 4XX -0.01425 0.04053 0.07563 -0.10001 -0.06119 56 4YY -0.00647 -0.05396 0.03170 0.02537 -0.26239 57 4ZZ -0.05365 -0.11696 0.11837 -0.10991 0.31271 58 4XY -0.11553 0.04205 -0.01968 -0.13972 0.02038 59 4XZ -0.01460 -0.05569 0.07328 0.02239 0.23965 60 4YZ 0.03359 -0.02532 -0.04663 0.03303 0.11725 61 5 C 1S 0.00874 -0.00239 -0.02758 0.01652 0.01676 62 2S 0.00539 0.32030 -0.40129 0.15483 -0.28986 63 2PX 0.00513 -0.03278 -0.00179 0.00117 -0.01405 64 2PY -0.04786 0.01512 0.07045 -0.06003 0.08494 65 2PZ -0.01598 -0.14555 0.14400 -0.06745 0.20100 66 3S 0.05395 0.29717 -0.07150 0.11302 -0.19645 67 3PX -0.01789 -0.06005 0.22745 -0.06225 0.11538 68 3PY -0.36086 -0.26699 0.15810 -0.24128 0.06091 69 3PZ -0.26931 -0.06031 0.23553 -0.25390 0.11570 70 4XX 0.03772 -0.01126 -0.24245 0.14642 0.13101 71 4YY -0.07224 0.02363 0.11252 -0.10127 0.01623 72 4ZZ 0.05152 -0.09159 0.18301 -0.05438 -0.04757 73 4XY 0.03084 -0.13704 0.05388 -0.00722 -0.00487 74 4XZ -0.07763 0.00112 0.15516 -0.11228 -0.02721 75 4YZ -0.05372 0.06772 -0.07234 -0.03912 -0.17694 76 6 C 1S -0.00772 0.00257 0.02754 -0.01641 0.01737 77 2S 0.00657 -0.31663 0.39808 -0.15354 -0.28641 78 2PX -0.00324 0.03298 0.00185 -0.00101 -0.01344 79 2PY -0.04519 0.01442 0.06721 -0.06060 -0.08489 80 2PZ 0.01636 0.14541 -0.14093 0.06821 0.20172 81 3S -0.10584 -0.30542 0.07578 -0.11805 -0.22272 82 3PX 0.01631 0.06261 -0.23035 0.06504 0.11837 83 3PY -0.38025 -0.26751 0.15994 -0.24166 -0.05534 84 3PZ 0.28571 0.06441 -0.23723 0.25640 0.12658 85 4XX -0.02854 0.01379 0.24203 -0.14583 0.13439 86 4YY 0.07940 -0.02570 -0.11651 0.10083 0.01628 87 4ZZ -0.07224 0.09040 -0.17725 0.05364 -0.05085 88 4XY 0.02471 -0.13690 0.05747 -0.00847 0.00713 89 4XZ 0.07350 -0.00234 -0.15108 0.11253 -0.03172 90 4YZ -0.05674 0.06878 -0.06828 -0.03726 0.17547 91 7 H 1S 0.00034 -0.07179 -0.06208 0.08954 0.14694 92 2S 0.00625 0.17832 -0.33529 0.22179 0.06372 93 8 H 1S 0.44862 0.10415 -0.05667 0.36020 -0.04641 94 2S 0.01803 0.06668 0.07404 0.22030 -0.02561 95 9 H 1S -0.45567 -0.10479 0.05940 -0.36069 -0.04725 96 2S -0.01862 -0.06763 -0.07330 -0.22063 -0.02580 97 10 H 1S -0.02059 0.06910 0.07372 -0.08940 0.14831 98 2S -0.00525 -0.17811 0.33064 -0.22207 0.06360 99 11 H 1S -0.00079 -0.00811 -0.17612 0.05255 -0.04899 100 2S 0.00594 -0.08366 0.00437 0.01586 -0.02300 101 12 H 1S 0.01501 0.00876 0.17080 -0.05283 -0.04661 102 2S -0.00561 0.08316 -0.00282 -0.01592 -0.02574 103 13 C 1S 0.01723 0.01074 -0.04314 0.01996 0.02967 104 2S -0.03471 0.60754 -0.43199 0.55302 -0.03189 105 2PX -0.03694 0.13496 -0.09486 0.01999 -0.17015 106 2PY 0.05748 -0.06997 -0.16962 -0.04058 -0.12142 107 2PZ -0.02186 0.12023 -0.12864 0.04861 -0.08020 108 3S -0.61264 -1.11853 2.59368 -1.39055 -0.59629 109 3PX -0.06952 0.35915 0.71874 0.64773 -0.41303 110 3PY 0.44216 0.10318 -1.13126 0.36775 0.20869 111 3PZ -0.16634 -0.81822 1.35575 -0.09834 -0.41549 112 4XX 0.08375 0.28969 0.20758 -0.17749 -0.14210 113 4YY -0.07195 0.13141 0.20774 0.06283 0.08821 114 4ZZ 0.03712 -0.52637 -0.36737 0.02650 0.11753 115 4XY 0.27419 -0.11862 -0.24149 -0.41124 0.04066 116 4XZ -0.05297 -0.05789 -0.20539 0.19693 -0.31076 117 4YZ -0.25106 0.00843 0.13085 0.30148 -0.00666 118 14 C 1S -0.01753 -0.01080 0.04326 -0.02033 0.02920 119 2S 0.02421 -0.61102 0.44249 -0.55316 -0.02824 120 2PX 0.04406 -0.13461 0.09641 -0.01977 -0.16825 121 2PY 0.05325 -0.07072 -0.16798 -0.04073 0.12168 122 2PZ 0.02134 -0.12046 0.13073 -0.04784 -0.07902 123 3S 0.63040 1.12667 -2.60504 1.39677 -0.58829 124 3PX 0.08311 -0.36164 -0.71240 -0.65036 -0.41415 125 3PY 0.45177 0.10596 -1.13761 0.36835 -0.20903 126 3PZ 0.16598 0.81953 -1.35376 0.09846 -0.41868 127 4XX -0.04889 -0.28592 -0.21281 0.17717 -0.14368 128 4YY 0.06955 -0.13086 -0.20829 -0.06161 0.08989 129 4ZZ -0.06686 0.52384 0.37039 -0.02823 0.11498 130 4XY 0.27120 -0.11908 -0.24117 -0.41168 -0.04246 131 4XZ 0.04326 0.05552 0.21369 -0.19616 -0.31054 132 4YZ -0.25530 0.01229 0.13611 0.30174 0.00592 133 15 H 1S -0.08181 0.15805 0.31871 0.16387 -0.03980 134 2S -0.11300 -0.18765 0.34427 0.02959 -0.11852 135 16 H 1S 0.09667 -0.15813 -0.32233 -0.16503 -0.04109 136 2S 0.10791 0.18761 -0.34088 -0.02836 -0.11992 137 17 H 1S -0.36253 0.14191 -0.36413 -0.27846 0.00001 138 2S 0.02310 0.00780 0.04562 -0.07555 -0.01097 139 18 H 1S 0.36300 -0.14168 0.36186 0.27873 0.00077 140 2S -0.01966 -0.00756 -0.04461 0.07519 -0.01157 141 19 C 1S -0.00007 0.00011 -0.00048 0.00003 0.06239 142 2S -0.00266 -0.00099 0.00202 -0.00019 -0.47988 143 2PX -0.00062 0.00060 -0.00210 0.00004 0.39320 144 2PY -0.01722 0.11645 -0.03217 0.01939 0.00021 145 2PZ 0.00048 0.00053 -0.00236 0.00001 0.35225 146 3S 0.01055 -0.00270 0.01275 -0.00017 -1.76188 147 3PX -0.00424 0.00102 -0.00485 0.00013 0.52776 148 3PY -0.04134 0.08889 -0.07832 0.04847 0.00100 149 3PZ -0.01023 -0.00072 -0.00078 -0.00042 0.49357 150 4XX -0.03703 -0.00397 0.00452 0.00037 -0.00578 151 4YY 0.00034 -0.00027 -0.00014 -0.00097 0.05800 152 4ZZ 0.03720 0.00449 -0.00532 0.00071 0.11389 153 4XY -0.16885 -0.12222 0.07708 0.09321 -0.00076 154 4XZ 0.01091 0.00041 0.00204 -0.00004 -0.49667 155 4YZ 0.25700 0.02754 0.01781 -0.24924 0.00043 156 20 O 1S -0.00286 0.00436 0.00313 0.00288 -0.05206 157 2S -0.07578 0.13947 0.14936 0.11949 -0.78436 158 2PX 0.01034 0.01499 -0.00036 -0.02049 -0.02107 159 2PY 0.03016 -0.06763 -0.01155 -0.02083 0.08148 160 2PZ 0.00618 -0.04684 -0.00886 -0.03112 -0.02719 161 3S 0.22021 -0.10286 -0.89825 -0.27320 2.56489 162 3PX -0.01004 -0.19419 0.23779 -0.00769 -0.20076 163 3PY -0.15451 0.25632 0.14076 0.13221 -1.09382 164 3PZ 0.01205 0.21187 0.10168 0.06008 0.02634 165 4XX 0.17532 0.37116 0.14305 -0.16550 -0.16506 166 4YY 0.06952 -0.13896 0.00538 -0.13324 0.35008 167 4ZZ -0.27224 -0.20790 -0.10417 0.31081 -0.42171 168 4XY -0.02233 -0.05952 0.05367 -0.03642 0.06476 169 4XZ -0.07544 -0.39790 0.13213 0.04057 0.23328 170 4YZ 0.12822 -0.16511 -0.14425 -0.11497 -0.11589 171 21 O 1S 0.00443 -0.00440 -0.00272 -0.00280 -0.05208 172 2S 0.08299 -0.14091 -0.14076 -0.11924 -0.78168 173 2PX -0.00616 -0.01469 0.00009 0.02037 -0.02150 174 2PY 0.02954 -0.06754 -0.01061 -0.02061 -0.08116 175 2PZ -0.01036 0.04641 0.00946 0.03084 -0.02691 176 3S -0.26320 0.10635 0.87345 0.27190 2.56051 177 3PX 0.00275 0.19340 -0.23698 0.00870 -0.19902 178 3PY -0.17101 0.25745 0.12919 0.13163 1.09189 179 3PZ 0.01505 -0.20893 -0.10575 -0.06003 0.02327 180 4XX -0.15943 -0.36915 -0.14273 0.16516 -0.16559 181 4YY -0.07231 0.13839 -0.00981 0.13247 0.35126 182 4ZZ 0.26669 0.20637 0.11022 -0.30894 -0.42276 183 4XY -0.04550 -0.06034 0.05585 -0.03558 -0.06371 184 4XZ 0.06028 0.39732 -0.13339 -0.04113 0.23078 185 4YZ 0.17393 -0.15933 -0.14993 -0.11703 0.11238 186 22 H 1S 0.02033 0.00216 -0.00241 -0.00017 0.02568 187 2S -0.00958 -0.00104 0.00114 -0.00001 0.10667 188 23 H 1S -0.01956 -0.00214 0.00184 0.00042 0.02575 189 2S 0.01203 0.00173 -0.00311 -0.00008 0.06232 166 167 168 169 170 V V V V V Eigenvalues -- 2.60619 2.62513 2.66799 2.67909 2.68858 1 1 C 1S 0.04673 -0.04886 0.02021 0.00574 -0.01419 2 2S 0.00655 -0.48841 0.32966 -0.01879 -0.32921 3 2PX 0.02539 0.04258 0.02417 -0.13060 0.02471 4 2PY 0.10783 0.02039 -0.02938 0.06794 0.02753 5 2PZ -0.12426 0.12463 -0.07669 -0.29638 0.20370 6 3S -1.22122 2.52758 -1.72547 -0.39403 1.60246 7 3PX 0.11503 -0.19388 -0.12323 -0.45655 -0.11413 8 3PY 0.56303 -1.34606 0.89923 0.15505 -0.85620 9 3PZ -0.20409 0.45262 -0.19215 -0.96800 0.24934 10 4XX 0.12101 -0.17172 0.06285 0.35894 -0.26322 11 4YY 0.37863 0.12274 -0.09633 -0.17446 0.16236 12 4ZZ -0.43512 0.12191 0.01055 -0.23559 0.23326 13 4XY 0.00134 0.05105 0.10186 0.24605 0.15148 14 4XZ -0.44623 0.09512 -0.23582 0.22065 -0.19168 15 4YZ 0.11661 -0.18428 0.17227 0.63255 -0.07506 16 2 C 1S -0.02439 0.00385 -0.04742 0.03909 -0.01585 17 2S 0.07640 0.03927 -0.01008 -0.05574 0.19612 18 2PX 0.11426 -0.07451 0.02963 -0.13540 0.01901 19 2PY 0.08257 -0.04844 -0.13377 -0.05173 -0.09097 20 2PZ 0.10676 -0.05030 0.06434 -0.11346 -0.00161 21 3S 0.43278 -0.95104 1.42006 -0.72450 -0.55464 22 3PX 0.20199 -0.08335 0.29447 -0.27555 -0.31271 23 3PY 0.01813 0.09967 -0.63494 -0.22267 0.05061 24 3PZ 0.12403 -0.34885 -0.10602 -0.26210 -0.10502 25 4XX 0.07468 -0.13033 -0.23345 -0.07088 -0.26400 26 4YY -0.00465 0.13878 0.43601 0.13519 0.31636 27 4ZZ -0.15092 -0.02072 -0.32786 0.00421 -0.17021 28 4XY 0.16592 0.04944 0.05509 -0.16230 0.23241 29 4XZ 0.16716 -0.00417 0.01271 -0.31878 0.09579 30 4YZ 0.11741 0.04017 0.09260 -0.17848 0.25417 31 3 C 1S -0.02397 -0.00449 0.04696 0.03880 0.01670 32 2S 0.08529 -0.03772 0.01037 -0.05105 -0.19652 33 2PX 0.11390 0.07737 -0.02760 -0.13541 -0.02159 34 2PY -0.08056 -0.05006 -0.13566 0.05259 -0.08938 35 2PZ 0.10646 0.05324 -0.06227 -0.11261 -0.00067 36 3S 0.39380 0.96151 -1.41054 -0.73032 0.53769 37 3PX 0.19592 0.08983 -0.28761 -0.28044 0.30497 38 3PY -0.02419 0.09985 -0.63514 0.22287 0.05531 39 3PZ 0.11192 0.35089 0.11206 -0.26579 0.09798 40 4XX 0.07635 0.13168 0.23279 -0.07892 0.26100 41 4YY -0.00281 -0.13870 -0.43530 0.14323 -0.31115 42 4ZZ -0.15708 0.01757 0.32630 0.00181 0.16940 43 4XY -0.16739 0.04617 0.05574 0.15777 0.23930 44 4XZ 0.16619 0.00881 -0.01021 -0.31884 -0.10486 45 4YZ -0.11959 0.03740 0.09330 0.17279 0.25808 46 4 C 1S 0.04585 0.04975 -0.01922 0.00582 0.01385 47 2S -0.00907 0.48813 -0.32919 -0.02014 0.32936 48 2PX 0.02597 -0.04175 -0.02460 -0.12993 -0.02670 49 2PY -0.10984 0.01768 -0.03180 -0.06897 0.02744 50 2PZ -0.12593 -0.12596 0.07302 -0.29411 -0.20668 51 3S -1.18182 -2.55025 1.69452 -0.38736 -1.59278 52 3PX 0.11460 0.20653 0.12232 -0.46010 0.10881 53 3PY -0.54133 -1.35603 0.88376 -0.15512 -0.85048 54 3PZ -0.20226 -0.45475 0.18096 -0.96916 -0.25955 55 4XX 0.12193 0.17298 -0.05810 0.35936 0.26496 56 4YY 0.37958 -0.11362 0.10093 -0.17663 -0.16278 57 4ZZ -0.43278 -0.13175 -0.01979 -0.23213 -0.23501 58 4XY -0.00424 0.05431 0.10174 -0.24591 0.14893 59 4XZ -0.44740 -0.10513 0.22561 0.21988 0.20027 60 4YZ -0.11994 -0.18608 0.16645 -0.63221 -0.08133 61 5 C 1S -0.03294 -0.06596 0.06616 -0.03075 -0.06063 62 2S -0.18718 -0.11573 0.29180 0.01075 -0.11934 63 2PX -0.03740 -0.01509 -0.00796 -0.05997 -0.01487 64 2PY -0.23679 0.11480 -0.21484 -0.08580 0.18045 65 2PZ -0.20381 -0.12436 0.04876 -0.24430 -0.06374 66 3S 0.89433 3.30677 -3.47393 1.10912 2.61916 67 3PX -0.03703 -0.44848 0.17075 -0.07359 -0.23903 68 3PY 0.06470 0.86302 -1.35360 -0.36801 0.71445 69 3PZ -0.52864 -1.29375 1.18847 -0.54746 -0.99413 70 4XX -0.24047 -0.43729 0.45869 -0.17685 -0.31904 71 4YY 0.15127 0.27160 -0.42704 -0.16309 0.32096 72 4ZZ 0.12157 0.13423 -0.09530 0.46154 -0.04000 73 4XY 0.02040 -0.09685 0.24076 0.06376 0.27064 74 4XZ -0.08679 0.24038 0.06477 0.19998 0.26056 75 4YZ 0.31521 -0.08305 0.29222 0.21414 0.09253 76 6 C 1S -0.03210 0.06535 -0.06698 -0.03078 0.06046 77 2S -0.17605 0.11382 -0.29392 0.01160 0.12271 78 2PX -0.03901 0.01401 0.00758 -0.06103 0.01383 79 2PY 0.24049 0.11963 -0.20978 0.08463 0.18005 80 2PZ -0.20735 0.11979 -0.05431 -0.24452 0.06104 81 3S 0.86803 -3.29315 3.49943 1.11024 -2.61492 82 3PX -0.04275 0.44475 -0.16782 -0.07738 0.23681 83 3PY -0.04635 0.86549 -1.35470 0.36875 0.72207 84 3PZ -0.52296 1.28413 -1.20077 -0.54930 0.99198 85 4XX -0.23478 0.43280 -0.46630 -0.17464 0.31574 86 4YY 0.14415 -0.26929 0.43075 -0.16323 -0.32136 87 4ZZ 0.12061 -0.13220 0.10065 0.45932 0.04411 88 4XY -0.02511 -0.09356 0.23507 -0.07105 0.27316 89 4XZ -0.08041 -0.24222 -0.06471 0.20562 -0.25970 90 4YZ -0.31737 -0.09002 0.28432 -0.21574 0.09085 91 7 H 1S -0.20523 -0.03009 0.04209 0.08488 -0.08156 92 2S -0.01309 0.25520 -0.12043 -0.06217 0.24990 93 8 H 1S 0.03506 0.11906 0.05708 -0.01571 0.13910 94 2S 0.02220 0.04061 0.05048 0.01489 -0.13093 95 9 H 1S 0.03746 -0.11752 -0.05610 -0.01282 -0.14022 96 2S 0.02394 -0.03942 -0.05022 0.01416 0.13054 97 10 H 1S -0.20481 0.02486 -0.04416 0.08414 0.08194 98 2S -0.00893 -0.25365 0.11768 -0.06005 -0.24872 99 11 H 1S 0.10675 -0.16902 0.18388 -0.09844 -0.01051 100 2S 0.05962 0.38370 -0.42535 0.11765 0.21568 101 12 H 1S 0.10769 0.17121 -0.18316 -0.09629 0.00920 102 2S 0.05669 -0.38320 0.42795 0.11666 -0.21557 103 13 C 1S 0.00916 0.06750 0.03286 -0.00061 -0.02105 104 2S 0.06398 0.16926 0.11870 -0.00248 -0.15214 105 2PX -0.15568 0.00048 -0.11037 0.02339 0.02264 106 2PY -0.06451 0.31573 0.14095 0.01378 -0.15539 107 2PZ -0.02523 -0.00151 -0.00366 0.02217 -0.05032 108 3S -0.35210 -2.48162 -1.41092 0.02903 0.94607 109 3PX -0.19372 0.05014 -0.20944 0.04873 0.04979 110 3PY -0.01026 1.28714 0.73384 -0.00448 -0.63977 111 3PZ -0.23391 -0.24230 -0.24600 0.01010 0.26332 112 4XX -0.05130 0.31850 0.21382 0.02638 -0.26223 113 4YY 0.03993 -0.66252 -0.33606 -0.00952 0.37008 114 4ZZ -0.01478 0.32537 0.06903 0.00946 -0.01616 115 4XY 0.04553 0.05387 0.00946 0.04081 -0.05290 116 4XZ -0.22530 0.02605 -0.17802 0.01575 0.08703 117 4YZ -0.02161 0.21699 0.21180 0.02164 -0.14553 118 14 C 1S 0.01220 -0.06727 -0.03290 -0.00116 0.02091 119 2S 0.07854 -0.16830 -0.11512 -0.00434 0.14925 120 2PX -0.15716 -0.00296 0.10952 0.02530 -0.02204 121 2PY 0.05126 0.31518 0.14217 -0.01193 -0.15606 122 2PZ -0.02279 -0.00009 0.00327 0.02278 0.05123 123 3S -0.47774 2.47288 1.40410 0.05352 -0.93980 124 3PX -0.20687 -0.04913 0.20863 0.05185 -0.04872 125 3PY -0.05032 1.29380 0.73291 0.01549 -0.63868 126 3PZ -0.26842 0.23368 0.23694 0.01578 -0.25699 127 4XX -0.04018 -0.31766 -0.21391 0.02332 0.26370 128 4YY 0.01469 0.66548 0.33694 -0.00522 -0.37132 129 4ZZ -0.00235 -0.32874 -0.07199 0.00929 0.01699 130 4XY -0.05380 0.05326 0.00926 -0.04095 -0.05294 131 4XZ -0.22476 -0.02864 0.17446 0.01855 -0.08467 132 4YZ 0.01500 0.21110 0.20847 -0.01910 -0.14232 133 15 H 1S 0.03601 0.12967 0.15608 0.01356 -0.11131 134 2S -0.07942 -0.14292 -0.19055 -0.02366 0.24993 135 16 H 1S 0.03767 -0.12634 -0.15431 0.01114 0.11024 136 2S -0.09308 0.14233 0.18714 -0.02089 -0.24871 137 17 H 1S 0.07365 0.00388 0.02045 -0.05379 0.16697 138 2S -0.07675 0.02747 -0.13979 -0.02939 -0.03091 139 18 H 1S 0.07766 -0.00253 -0.02017 -0.05187 -0.16747 140 2S -0.07853 -0.02922 0.13948 -0.03070 0.03024 141 19 C 1S 0.03978 0.00023 0.00028 0.01013 -0.00014 142 2S -0.19127 -0.00056 -0.00259 0.00421 0.00234 143 2PX 0.20742 0.00100 0.00193 0.03679 -0.00135 144 2PY -0.00329 0.23454 0.04763 0.00039 -0.24222 145 2PZ 0.20930 0.00062 0.00162 0.04713 -0.00057 146 3S -1.19036 -0.00669 -0.00768 -0.29388 0.00371 147 3PX 0.46808 0.00404 0.00298 0.16261 -0.00127 148 3PY -0.00605 0.40338 0.08133 0.00124 -0.26856 149 3PZ 0.26052 0.00067 0.00189 0.01260 -0.00106 150 4XX -0.02384 -0.00111 -0.00086 0.01225 0.00064 151 4YY 0.02782 -0.00028 0.00117 -0.01976 -0.00076 152 4ZZ 0.06638 0.00159 0.00042 -0.01280 -0.00063 153 4XY 0.00416 -0.26122 -0.05466 -0.00061 0.23344 154 4XZ -0.30007 -0.00145 -0.00241 -0.06309 0.00124 155 4YZ 0.00472 -0.34401 -0.05434 -0.00086 0.20734 156 20 O 1S -0.03050 0.02892 -0.00185 0.00381 -0.01242 157 2S -0.49460 0.02884 -0.11799 -0.07535 -0.11668 158 2PX -0.00104 0.06546 0.02979 0.01949 -0.02181 159 2PY 0.03894 0.06461 0.02081 -0.00176 -0.01961 160 2PZ -0.01531 0.01142 0.02179 -0.00726 -0.00986 161 3S 1.61153 -0.30419 0.37246 0.13958 0.31978 162 3PX -0.17047 -0.26703 -0.22020 0.02867 0.16061 163 3PY -0.64121 0.09174 -0.10479 -0.06883 -0.15370 164 3PZ 0.04532 -0.12516 -0.11062 0.09171 0.07488 165 4XX -0.05218 0.04706 0.07104 -0.02985 -0.10595 166 4YY 0.19431 -0.13032 -0.03081 0.07707 0.11645 167 4ZZ -0.27071 0.16336 -0.07147 -0.01459 -0.00742 168 4XY 0.05352 0.15762 0.11254 -0.05655 -0.13933 169 4XZ 0.11918 -0.10476 0.01441 -0.03782 0.13919 170 4YZ -0.10276 0.09245 0.02829 -0.04619 -0.07677 171 21 O 1S -0.02983 -0.02920 0.00154 0.00378 0.01263 172 2S -0.49906 -0.03562 0.11084 -0.07326 0.12128 173 2PX 0.00189 -0.06461 -0.02985 0.01911 0.02194 174 2PY -0.04140 0.06413 0.01965 0.00246 -0.01866 175 2PZ -0.01388 -0.01130 -0.02222 -0.00743 0.00996 176 3S 1.62571 0.32471 -0.35058 0.13367 -0.33390 177 3PX -0.18652 0.26255 0.21837 0.03301 -0.15906 178 3PY 0.64287 0.09874 -0.09371 0.06698 -0.16149 179 3PZ 0.03609 0.12446 0.11245 0.09334 -0.07381 180 4XX -0.04950 -0.04713 -0.07311 -0.03132 0.10788 181 4YY 0.19109 0.13340 0.03664 0.07802 -0.12116 182 4ZZ -0.26978 -0.16773 0.06664 -0.01416 0.01085 183 4XY -0.05870 0.15679 0.11138 0.05904 -0.13856 184 4XZ 0.11352 0.10471 -0.01498 -0.03879 -0.13899 185 4YZ 0.09582 0.09258 0.03040 0.04589 -0.07639 186 22 H 1S 0.01303 0.00027 0.00033 -0.01579 -0.00024 187 2S 0.00660 -0.00070 -0.00001 -0.02548 -0.00014 188 23 H 1S 0.04422 0.00043 0.00029 0.03823 -0.00013 189 2S 0.07498 0.00023 0.00032 0.03286 0.00017 171 172 173 174 175 V V V V V Eigenvalues -- 2.73597 2.78110 2.78169 2.84276 2.89353 1 1 C 1S -0.06444 -0.02444 -0.04437 0.00309 -0.00838 2 2S -0.46190 -0.41761 -0.80289 -0.03805 -0.07602 3 2PX -0.10580 -0.02699 -0.03084 -0.00312 -0.00995 4 2PY -0.04202 0.04774 0.09015 -0.00346 0.00970 5 2PZ 0.03007 -0.01976 -0.00138 0.07369 -0.02423 6 3S 2.87508 1.25417 2.43877 0.22421 0.26446 7 3PX -0.55359 0.05755 0.14921 -0.08645 -0.05187 8 3PY -1.22052 -0.58133 -1.23376 -0.16023 -0.05899 9 3PZ -0.08192 -0.02397 0.17418 0.03310 -0.23786 10 4XX 0.02879 0.08005 0.11366 -0.04765 0.04987 11 4YY 0.06377 0.02124 0.04166 0.04450 -0.02546 12 4ZZ 0.01208 0.00854 0.05627 0.05683 -0.02110 13 4XY 0.22876 -0.00077 -0.07270 0.02234 0.04412 14 4XZ 0.42825 0.06877 0.11418 0.00897 0.02875 15 4YZ -0.06978 -0.00759 -0.06451 -0.06221 0.05798 16 2 C 1S 0.01734 0.01842 0.02768 0.00157 0.01039 17 2S 0.10085 0.13141 0.15577 0.00059 0.11277 18 2PX -0.13800 -0.02846 -0.07281 -0.01335 0.00452 19 2PY -0.17777 -0.01486 -0.00333 -0.00414 -0.03250 20 2PZ -0.13627 -0.03312 -0.05557 -0.00422 -0.02064 21 3S -1.24312 -0.87181 -1.56519 -0.12910 -0.33233 22 3PX -0.65669 -0.24568 -0.28519 0.02096 -0.22190 23 3PY -0.55459 0.15703 0.37158 -0.03050 -0.02731 24 3PZ -0.59012 -0.16184 -0.27809 -0.03067 -0.05200 25 4XX -0.23587 -0.00421 0.00972 -0.03923 -0.03482 26 4YY 0.52573 0.00635 -0.00493 0.03401 0.01524 27 4ZZ -0.27862 -0.00935 0.00287 0.01960 -0.00267 28 4XY -0.16945 -0.02857 -0.01632 0.01775 -0.03337 29 4XZ -0.32108 -0.04967 -0.03325 0.01912 -0.05011 30 4YZ -0.17373 -0.00053 -0.00179 0.00601 -0.00544 31 3 C 1S -0.01712 -0.00864 -0.03246 -0.00149 0.01057 32 2S -0.09974 -0.02905 -0.20151 -0.00074 0.11416 33 2PX 0.13849 0.03550 0.07055 0.01301 0.00449 34 2PY -0.17638 0.00875 -0.01387 -0.00393 0.03180 35 2PZ 0.13589 0.01898 0.06275 0.00388 -0.02055 36 3S 1.23660 0.59412 1.69570 0.12780 -0.34178 37 3PX 0.65705 0.04522 0.37796 -0.02099 -0.22157 38 3PY -0.54983 0.18071 0.36236 -0.03030 0.02060 39 3PZ 0.58743 0.09890 0.30574 0.02979 -0.05214 40 4XX 0.23825 -0.01160 -0.00197 0.03947 -0.03404 41 4YY -0.52700 0.01190 -0.00462 -0.03364 0.01411 42 4ZZ 0.27738 -0.01128 0.00587 -0.02004 -0.00200 43 4XY -0.16476 0.00734 -0.03344 0.01840 0.03225 44 4XZ 0.32044 -0.01023 0.06237 -0.02022 -0.04909 45 4YZ -0.16929 -0.00032 -0.00244 0.00635 0.00425 46 4 C 1S 0.06431 0.01696 0.04802 -0.00310 -0.00860 47 2S 0.46032 0.32787 0.84597 0.03812 -0.07775 48 2PX 0.10584 0.00417 0.03999 0.00348 -0.00877 49 2PY -0.04114 0.03722 0.09556 -0.00315 -0.00921 50 2PZ -0.03060 -0.01065 0.01718 -0.07384 -0.02131 51 3S -2.86490 -0.98967 -2.56684 -0.22039 0.28203 52 3PX 0.55954 -0.07798 -0.13435 0.08646 -0.05134 53 3PY -1.21395 -0.53732 -1.25578 -0.15841 0.06780 54 3PZ 0.08007 -0.14534 -0.09040 -0.03134 -0.22894 55 4XX -0.03195 -0.03448 -0.13844 0.04765 0.04836 56 4YY -0.05907 -0.01542 -0.04190 -0.04331 -0.02428 57 4ZZ -0.01235 -0.03600 -0.04246 -0.05709 -0.01903 58 4XY 0.22753 -0.05669 -0.04630 0.02205 -0.04325 59 4XZ -0.42543 -0.03641 -0.12843 -0.00676 0.02929 60 4YZ -0.07301 -0.04170 -0.04687 -0.06182 -0.05230 61 5 C 1S -0.00910 -0.00410 -0.00564 -0.00871 -0.00505 62 2S -0.26270 0.01806 0.17624 -0.10929 -0.01527 63 2PX -0.00610 -0.00276 0.00200 -0.00531 0.00654 64 2PY -0.27827 -0.02632 -0.02495 -0.05476 -0.00283 65 2PZ -0.07302 -0.04795 -0.10468 -0.01941 -0.00814 66 3S 1.52322 0.56045 1.07304 0.49787 0.12311 67 3PX -0.39269 -0.11220 -0.25935 -0.03062 -0.01462 68 3PY 0.07106 0.02326 0.04250 0.12505 -0.04735 69 3PZ -1.14759 -0.32571 -0.62247 -0.28844 -0.06665 70 4XX 0.02155 -0.02991 -0.07076 -0.01488 -0.00944 71 4YY -0.47315 -0.00347 -0.03635 -0.08301 -0.01555 72 4ZZ 0.42703 0.02969 0.03540 0.10759 0.02783 73 4XY -0.19423 -0.06139 -0.16189 0.04093 0.00887 74 4XZ 0.02469 -0.01309 -0.00061 0.02110 -0.00218 75 4YZ 0.00751 0.00534 -0.03745 0.01419 0.02930 76 6 C 1S 0.00908 0.00141 0.00705 0.00870 -0.00514 77 2S 0.26531 -0.12316 -0.12667 0.11025 -0.01727 78 2PX 0.00747 -0.00338 0.00107 0.00571 0.00599 79 2PY -0.27902 0.00023 -0.03758 -0.05495 0.00763 80 2PZ 0.07318 0.04705 0.10607 0.01965 -0.01038 81 3S -1.52648 -0.42413 -1.14101 -0.50081 0.13408 82 3PX 0.39360 0.11827 0.25784 0.03064 -0.01777 83 3PY 0.07574 0.01437 0.04777 0.12507 0.05429 84 3PZ 1.14986 0.24427 0.66284 0.28952 -0.07974 85 4XX -0.01956 0.03371 0.07074 0.01475 -0.00932 86 4YY 0.47042 0.02139 0.02737 0.08315 -0.02309 87 4ZZ -0.42755 -0.00415 -0.04937 -0.10836 0.03522 88 4XY -0.19722 -0.08018 -0.15289 0.04048 -0.00980 89 4XZ -0.02512 -0.00733 0.00982 -0.02169 0.00029 90 4YZ 0.00595 -0.03109 -0.01928 0.01401 -0.03110 91 7 H 1S -0.06604 -0.02671 -0.00568 -0.01058 -0.01059 92 2S 0.32800 0.12052 0.22475 0.07663 0.01305 93 8 H 1S 0.02813 0.01555 0.05517 0.03697 -0.00431 94 2S 0.03184 0.00442 0.05995 0.01373 -0.05068 95 9 H 1S -0.02832 -0.03163 -0.04757 -0.03719 -0.00381 96 2S -0.03185 -0.04283 -0.04228 -0.01350 -0.05036 97 10 H 1S 0.06384 -0.01460 0.02361 0.01001 -0.01070 98 2S -0.32650 -0.08638 -0.23957 -0.07631 0.01624 99 11 H 1S -0.06042 0.00623 -0.02381 -0.00947 0.00221 100 2S 0.26898 0.06167 0.14473 0.07320 0.01983 101 12 H 1S 0.06071 0.02135 0.01131 0.00966 0.00149 102 2S -0.26997 -0.06581 -0.14383 -0.07325 0.02191 103 13 C 1S -0.01037 0.05762 0.06583 -0.04119 0.03453 104 2S -0.10880 0.15369 0.58951 -0.08033 -0.19734 105 2PX 0.12951 -0.33281 -0.13627 0.02186 -0.36514 106 2PY -0.05855 -0.13871 0.09798 -0.23897 -0.10193 107 2PZ -0.00498 -0.12817 0.01277 -0.02658 -0.20441 108 3S 0.78383 -2.42333 -3.95651 1.53604 -1.07631 109 3PX 0.22262 -0.48569 -0.51724 0.17643 -0.48672 110 3PY -0.41006 0.50425 1.42897 -0.53989 -0.31183 111 3PZ 0.25933 -0.85092 -1.43081 0.42433 -0.36527 112 4XX -0.09677 -0.11212 -0.06031 -0.22426 -0.28732 113 4YY 0.16988 -0.03505 0.00921 0.57122 0.22232 114 4ZZ 0.02234 0.13921 -0.02588 -0.32139 0.00664 115 4XY -0.05493 -0.19701 0.20168 0.49491 -0.16396 116 4XZ 0.17113 -0.26718 -0.21759 0.02917 -0.38706 117 4YZ -0.12073 -0.00111 0.36502 0.38701 -0.11355 118 14 C 1S 0.01088 -0.01221 -0.08707 0.04108 0.03458 119 2S 0.10573 -0.34734 -0.50773 0.08106 -0.19674 120 2PX -0.13329 -0.11193 0.33918 -0.02056 -0.36316 121 2PY -0.05772 0.16325 -0.04035 -0.24064 0.10118 122 2PZ 0.00349 -0.09332 0.08780 0.02885 -0.20360 123 3S -0.79116 1.41649 4.43222 -1.53362 -1.07158 124 3PX -0.22460 0.07480 0.70627 -0.17644 -0.48796 125 3PY -0.40515 0.75707 1.32041 -0.54250 0.31119 126 3PZ -0.25698 0.52245 1.57856 -0.42151 -0.36704 127 4XX 0.09499 -0.02764 0.12753 0.22479 -0.28838 128 4YY -0.16947 -0.02882 0.02247 -0.56743 0.22535 129 4ZZ -0.01880 0.11117 -0.09292 0.31668 0.00634 130 4XY -0.05302 0.28722 -0.01771 0.49015 0.16060 131 4XZ -0.17078 -0.00897 0.34242 -0.03144 -0.38629 132 4YZ -0.11682 0.28260 0.23309 0.39046 0.11278 133 15 H 1S -0.10055 0.03849 0.18875 0.20962 0.02692 134 2S 0.18253 -0.15018 -0.43912 -0.01186 0.00655 135 16 H 1S 0.09943 -0.12141 -0.14874 -0.20864 0.02565 136 2S -0.17936 0.23585 0.39787 0.01115 0.00644 137 17 H 1S 0.07073 0.05928 0.06418 -0.01072 0.03907 138 2S 0.04232 -0.01996 0.02042 0.03979 -0.01598 139 18 H 1S -0.07029 -0.00788 -0.08757 0.01065 0.03971 140 2S -0.04352 -0.02790 0.00167 -0.03990 -0.01595 141 19 C 1S -0.00003 0.03377 -0.01536 -0.00027 -0.07344 142 2S 0.00166 -0.06955 0.03351 0.00000 0.22838 143 2PX -0.00083 0.09330 -0.04327 -0.00050 -0.30290 144 2PY -0.02396 -0.26793 -0.59592 0.42149 -0.00117 145 2PZ -0.00062 0.10415 -0.04615 -0.00146 -0.29692 146 3S 0.00047 -0.88628 0.40357 0.00644 2.08373 147 3PX -0.00141 0.05091 -0.02144 -0.00033 -0.36122 148 3PY -0.07107 -0.18923 -0.42306 0.30925 -0.00053 149 3PZ -0.00054 0.02585 -0.01222 -0.00045 -0.35462 150 4XX 0.00233 0.40463 -0.18513 -0.00282 -0.29944 151 4YY -0.00418 -0.71298 0.32702 0.00395 0.50978 152 4ZZ 0.00165 0.37494 -0.17254 -0.00156 -0.22025 153 4XY 0.02747 0.24696 0.54449 -0.17577 0.00031 154 4XZ 0.00177 0.10102 -0.04744 -0.00045 0.17465 155 4YZ 0.03588 0.16464 0.36050 -0.32996 -0.00180 156 20 O 1S 0.00229 -0.05903 -0.00782 0.03522 -0.00245 157 2S 0.11142 -0.72839 -0.71782 0.26995 -0.05782 158 2PX -0.01459 0.01690 0.05387 0.01278 0.04309 159 2PY -0.02573 -0.04586 0.06511 0.02841 -0.05235 160 2PZ -0.01114 0.00273 -0.00256 0.01757 0.02733 161 3S -0.34513 2.59196 2.12203 -1.14600 0.20428 162 3PX 0.19056 -0.42658 -0.45789 0.09016 -1.20445 163 3PY 0.12826 -0.66899 -0.86309 0.23773 0.39632 164 3PZ 0.08883 -0.03547 0.03693 -0.05620 -0.79355 165 4XX -0.05897 0.24024 -0.13594 -0.14782 0.39916 166 4YY -0.00717 -0.28018 0.52424 0.12873 -0.33743 167 4ZZ 0.07594 -0.13632 -0.25323 0.16669 0.00008 168 4XY -0.12907 -0.14640 0.11273 0.41254 0.67636 169 4XZ -0.01564 0.62095 -0.04142 -0.24418 0.20248 170 4YZ -0.03009 -0.24291 -0.10630 0.25577 0.47289 171 21 O 1S -0.00273 -0.03301 0.05009 -0.03465 -0.00234 172 2S -0.11182 0.06545 1.02183 -0.26786 -0.05680 173 2PX 0.01480 -0.03007 -0.04770 -0.01224 0.04331 174 2PY -0.02431 0.08027 0.00753 0.02763 0.05228 175 2PZ 0.01190 0.00300 -0.00042 -0.01736 0.02723 176 3S 0.35099 0.09679 -3.35627 1.13421 0.20010 177 3PX -0.19440 0.07250 0.62192 -0.09121 -1.20276 178 3PY 0.12400 -0.21424 -1.07163 0.23636 -0.40106 179 3PZ -0.09310 -0.04572 0.00634 0.05410 -0.79022 180 4XX 0.06368 0.25990 -0.09270 0.14607 0.39852 181 4YY -0.00204 -0.57941 -0.13303 -0.12097 -0.34065 182 4ZZ -0.07375 0.10119 0.27213 -0.16992 0.00379 183 4XY -0.12807 0.19085 -0.04255 0.40962 -0.67504 184 4XZ 0.02314 0.43856 -0.44316 0.23607 0.20337 185 4YZ -0.03059 0.08603 -0.25364 0.25235 -0.47100 186 22 H 1S -0.00053 -0.07012 0.03186 0.00049 -0.00898 187 2S 0.00087 0.16807 -0.07766 -0.00111 -0.15218 188 23 H 1S -0.00072 -0.07660 0.03513 0.00053 -0.06102 189 2S 0.00065 0.18868 -0.08494 -0.00160 -0.13215 176 177 178 179 180 V V V V V Eigenvalues -- 2.92668 3.08622 3.10689 4.01102 4.11983 1 1 C 1S 0.01122 -0.05252 -0.00320 -0.00687 -0.02064 2 2S 0.01757 -0.13962 -0.47068 -0.08694 0.59703 3 2PX -0.10359 -0.01653 -0.03728 -0.00285 0.01794 4 2PY 0.08904 -0.04979 0.07276 0.02371 -0.01378 5 2PZ -0.27624 0.18290 -0.08956 -0.03563 -0.00817 6 3S -0.85359 1.87804 0.78269 0.27938 -1.15441 7 3PX -0.53122 -0.13453 0.18461 -0.05234 -0.06437 8 3PY 0.31110 -0.78759 -0.39405 -0.12336 0.69948 9 3PZ -1.27900 0.09441 -0.10143 -0.13307 -0.01747 10 4XX 0.21856 -0.03019 0.12377 0.04542 -0.24321 11 4YY -0.07655 -0.43007 0.19676 -0.02016 -0.18928 12 4ZZ -0.23148 0.44827 -0.10989 -0.01926 -0.21773 13 4XY 0.21340 -0.01213 0.00506 0.02079 0.00623 14 4XZ 0.10469 0.32439 -0.07128 0.00359 -0.06013 15 4YZ 0.54268 -0.01909 -0.00037 0.05125 0.01016 16 2 C 1S 0.00103 0.03653 0.01122 -0.04147 0.00598 17 2S -0.04855 0.11294 0.21883 0.36011 -0.45185 18 2PX -0.07683 -0.07410 0.02613 0.00603 -0.01259 19 2PY -0.11996 -0.04473 0.00918 -0.02408 -0.00523 20 2PZ -0.07722 -0.07854 -0.01122 -0.01865 0.05136 21 3S -0.02378 -1.35671 -0.81493 -0.08152 1.05295 22 3PX -0.46726 -0.40744 -0.41881 -0.17621 0.62376 23 3PY -0.73465 0.18448 0.27200 -0.00633 -0.37309 24 3PZ -0.18422 -0.15789 -0.04340 -0.04026 0.03314 25 4XX -0.20481 -0.04785 0.00789 -0.20789 0.13237 26 4YY 0.34620 -0.02493 0.01046 -0.15705 0.16977 27 4ZZ -0.13724 0.12024 -0.09052 -0.19274 0.15030 28 4XY -0.09962 -0.21758 0.08106 -0.01742 -0.00059 29 4XZ -0.22370 -0.10061 -0.01143 -0.02478 0.05983 30 4YZ -0.10702 -0.15563 0.07622 0.00290 0.00313 31 3 C 1S -0.00106 -0.03645 -0.01151 -0.04157 -0.02519 32 2S 0.04616 -0.11359 -0.21785 0.36158 0.57390 33 2PX 0.07725 0.07399 -0.02566 0.00580 0.01341 34 2PY -0.11983 -0.04369 0.00893 0.02391 -0.00275 35 2PZ 0.07706 0.07807 0.01169 -0.01874 -0.05139 36 3S 0.02670 1.35553 0.81788 -0.08509 -1.00599 37 3PX 0.47266 0.40690 0.41910 -0.17784 -0.63479 38 3PY -0.73198 0.18639 0.27335 0.00641 -0.37860 39 3PZ 0.18600 0.15574 0.04271 -0.04075 -0.03659 40 4XX 0.20699 0.05031 -0.00875 -0.20878 -0.20989 41 4YY -0.34697 0.02254 -0.01034 -0.15748 -0.23611 42 4ZZ 0.13681 -0.11988 0.08943 -0.19327 -0.22620 43 4XY -0.09684 -0.21671 0.08088 0.01711 -0.00213 44 4XZ 0.22452 0.10097 0.01176 -0.02480 -0.05854 45 4YZ -0.10426 -0.15472 0.07612 -0.00325 0.00134 46 4 C 1S -0.01121 0.05244 0.00346 -0.00752 0.00597 47 2S -0.01655 0.13996 0.47068 -0.08346 -0.51007 48 2PX 0.10293 0.01677 0.03593 -0.00222 -0.01969 49 2PY 0.08962 -0.04924 0.07313 -0.02396 -0.01148 50 2PZ 0.27580 -0.18203 0.08988 -0.03526 0.01066 51 3S 0.84988 -1.87463 -0.78854 0.28318 1.20040 52 3PX 0.52946 0.13835 -0.18416 -0.05474 0.05619 53 3PY 0.31549 -0.78452 -0.39637 0.12491 0.70358 54 3PZ 1.28124 -0.09328 0.10380 -0.13607 0.01125 55 4XX -0.22152 0.02917 -0.12555 0.04350 0.19440 56 4YY 0.07835 0.42937 -0.19486 -0.02269 0.12931 57 4ZZ 0.23205 -0.44641 0.11061 -0.02130 0.17015 58 4XY 0.21149 -0.01399 0.00611 -0.02072 0.00235 59 4XZ -0.10780 -0.32208 0.07068 0.00391 0.06554 60 4YZ 0.54199 -0.02147 0.00077 -0.05126 0.00917 61 5 C 1S 0.00575 -0.04767 0.01335 0.06889 -0.00436 62 2S 0.02871 0.16306 0.14020 -0.54253 0.10329 63 2PX 0.03802 0.00461 0.00164 -0.00790 0.01936 64 2PY 0.44707 0.07905 -0.04280 -0.04541 0.00252 65 2PZ 0.21718 -0.09190 -0.02586 -0.01093 0.04080 66 3S -0.17910 1.64762 -0.27453 -0.10510 -0.82664 67 3PX 0.11303 -0.28057 -0.01832 0.04149 0.09728 68 3PY 1.33924 0.32278 -0.14290 0.01292 -0.18946 69 3PZ 1.01398 -0.80442 0.07110 -0.01618 0.44409 70 4XX 0.00308 -0.28717 0.05645 0.28517 0.01106 71 4YY 0.71068 0.30247 -0.14089 0.27541 -0.07641 72 4ZZ -0.63744 -0.14575 0.01243 0.29863 -0.09149 73 4XY -0.11143 0.08613 -0.08449 0.00787 0.00549 74 4XZ -0.14634 -0.08853 0.03465 -0.01893 -0.01925 75 4YZ -0.34095 0.72397 -0.25532 0.01857 -0.02285 76 6 C 1S -0.00564 0.04788 -0.01332 0.06942 -0.01139 77 2S -0.02746 -0.16297 -0.13898 -0.54587 0.00666 78 2PX -0.04070 -0.00462 -0.00158 -0.00831 -0.02129 79 2PY 0.44626 0.07774 -0.04265 0.04490 -0.00118 80 2PZ -0.21798 0.09264 0.02596 -0.01085 -0.04435 81 3S 0.17843 -1.65167 0.27311 -0.10689 0.85644 82 3PX -0.11997 0.28005 0.01895 0.04139 -0.09120 83 3PY 1.33851 0.32533 -0.14348 -0.01400 -0.18451 84 3PZ -1.01447 0.80586 -0.07034 -0.01598 -0.43480 85 4XX -0.00142 0.28743 -0.05626 0.28729 -0.07259 86 4YY -0.71278 -0.30052 0.13987 0.27767 0.01807 87 4ZZ 0.63795 0.14405 -0.01247 0.30050 0.03146 88 4XY -0.10782 0.08987 -0.08580 -0.00803 0.00446 89 4XZ 0.14929 0.08469 -0.03307 -0.01860 0.01886 90 4YZ -0.33746 0.72646 -0.25547 -0.01849 -0.02544 91 7 H 1S 0.02603 0.18036 -0.09619 0.00120 0.01039 92 2S -0.07829 0.03482 0.14034 0.04053 -0.19147 93 8 H 1S -0.02056 0.00066 -0.00229 0.01159 0.00885 94 2S -0.03107 -0.00968 -0.08708 -0.08775 0.18718 95 9 H 1S 0.02041 -0.00084 0.00226 0.01177 -0.00040 96 2S 0.03141 0.00988 0.08700 -0.08766 -0.21011 97 10 H 1S -0.02509 -0.17992 0.09547 0.00165 -0.00146 98 2S 0.07821 -0.03425 -0.14091 0.04109 0.17812 99 11 H 1S 0.00788 0.30281 -0.09812 -0.02917 0.00097 100 2S -0.03133 0.04563 0.03467 0.05440 -0.11109 101 12 H 1S -0.00830 -0.30310 0.09813 -0.02937 0.00557 102 2S 0.03092 -0.04585 -0.03455 0.05504 0.09373 103 13 C 1S -0.00865 0.02353 0.04947 -0.00103 0.07263 104 2S -0.05394 -0.02563 0.04596 0.14310 -0.78661 105 2PX 0.00384 -0.12755 -0.41687 -0.04114 0.16406 106 2PY -0.01552 -0.09530 -0.24285 -0.03017 -0.09276 107 2PZ -0.00463 -0.08025 -0.17116 -0.00763 0.03336 108 3S 0.53405 -0.94971 -2.31286 -0.96515 2.73391 109 3PX 0.23532 -0.33729 -1.04108 -0.40287 1.40241 110 3PY -0.24866 0.06963 -0.08767 -0.10432 -0.42598 111 3PZ 0.29623 -0.39347 -1.26998 -0.28967 1.43987 112 4XX -0.00849 -0.14465 -0.40264 0.00110 0.44079 113 4YY 0.04272 0.13353 0.33286 -0.01293 0.46546 114 4ZZ -0.01729 0.05974 0.06846 0.01358 0.33012 115 4XY 0.06521 -0.10555 -0.36129 0.08683 -0.01198 116 4XZ 0.02074 -0.12269 -0.39881 -0.04661 0.13249 117 4YZ 0.06617 -0.08924 -0.24644 0.04966 -0.03234 118 14 C 1S 0.00828 -0.02363 -0.05003 -0.00121 -0.09056 119 2S 0.05599 0.02429 -0.04978 0.14527 0.90746 120 2PX -0.00021 0.12774 0.41638 -0.04116 -0.16971 121 2PY -0.01653 -0.09550 -0.24199 0.03030 -0.08634 122 2PZ 0.00661 0.08071 0.17144 -0.00813 -0.03586 123 3S -0.52260 0.95375 2.32340 -0.96093 -2.70581 124 3PX -0.23141 0.33897 1.04173 -0.39996 -1.40397 125 3PY -0.25378 0.07167 -0.08447 0.10508 -0.43183 126 3PZ -0.29183 0.39505 1.27380 -0.28706 -1.44414 127 4XX 0.01155 0.14594 0.40385 -0.00049 -0.51932 128 4YY -0.04439 -0.13413 -0.33515 -0.01419 -0.53026 129 4ZZ 0.01602 -0.05939 -0.06796 0.01268 -0.40226 130 4XY 0.06337 -0.10570 -0.35981 -0.08643 -0.01070 131 4XZ -0.01723 0.12434 0.40051 -0.04612 -0.13534 132 4YZ 0.06529 -0.08893 -0.24555 -0.04865 -0.03119 133 15 H 1S 0.06482 -0.05093 -0.12287 0.06288 -0.03808 134 2S 0.06288 -0.00524 -0.10025 0.01968 0.37970 135 16 H 1S -0.06486 0.05100 0.12279 0.06273 0.04621 136 2S -0.06283 0.00530 0.09909 0.02123 -0.39290 137 17 H 1S 0.00292 0.01542 0.13273 0.05123 -0.12460 138 2S 0.03097 0.10166 -0.07322 -0.06182 0.02153 139 18 H 1S -0.00316 -0.01552 -0.13262 0.05152 0.13269 140 2S -0.03063 -0.10189 0.07324 -0.06177 -0.03883 141 19 C 1S 0.00028 0.00001 -0.00008 -0.11865 0.00310 142 2S -0.00105 0.00023 0.00056 0.91799 -0.01137 143 2PX 0.00129 0.00004 -0.00018 0.14014 0.00024 144 2PY 0.05693 0.12727 0.36229 0.00002 0.04789 145 2PZ 0.00108 -0.00021 -0.00073 0.09758 0.00041 146 3S -0.00853 -0.00087 -0.00028 -1.96914 -0.03629 147 3PX 0.00118 0.00015 0.00061 0.53314 0.01096 148 3PY 0.02482 0.27287 0.80265 0.00058 0.40157 149 3PZ 0.00164 -0.00050 -0.00228 0.58528 0.00565 150 4XX 0.00100 -0.00009 -0.00042 -0.55069 0.00974 151 4YY -0.00196 -0.00060 -0.00116 -0.35522 0.01136 152 4ZZ 0.00095 0.00041 0.00085 -0.54002 0.00957 153 4XY -0.01553 -0.12653 -0.36446 -0.00003 0.04658 154 4XZ -0.00071 0.00027 0.00081 -0.04083 -0.00247 155 4YZ -0.02856 -0.11600 -0.31663 -0.00052 0.10762 156 20 O 1S 0.00738 0.00753 0.01153 -0.38213 0.40117 157 2S 0.06568 -0.14939 -0.41439 -0.38156 0.61579 158 2PX 0.01548 0.00308 0.00438 0.06186 -0.07526 159 2PY -0.00641 -0.00734 -0.03200 0.13276 -0.16307 160 2PZ 0.00687 -0.00395 -0.00167 0.01845 -0.00956 161 3S -0.34821 0.42388 1.31617 4.64672 -5.45501 162 3PX 0.06882 -0.48108 -1.42192 -0.20977 0.96017 163 3PY 0.09088 0.01517 0.08477 -0.91963 0.82014 164 3PZ 0.02023 -0.28139 -0.83769 -0.01506 0.38648 165 4XX -0.02193 0.19814 0.57660 -1.21890 1.14541 166 4YY 0.02482 -0.10524 -0.33403 -1.14762 1.26415 167 4ZZ 0.02437 0.04775 0.08243 -1.30741 1.39227 168 4XY 0.01496 0.16204 0.44355 -0.04236 -0.15893 169 4XZ -0.02943 0.11255 0.32859 0.07027 -0.22806 170 4YZ 0.02122 0.12762 0.33859 -0.08179 -0.06201 171 21 O 1S -0.00729 -0.00747 -0.01150 -0.38132 -0.40456 172 2S -0.06419 0.15058 0.41652 -0.38066 -0.62404 173 2PX -0.01591 -0.00322 -0.00496 0.06166 0.07160 174 2PY -0.00709 -0.00728 -0.03166 -0.13221 -0.16406 175 2PZ -0.00703 0.00393 0.00143 0.01891 0.00778 176 3S 0.34315 -0.42714 -1.32055 4.63648 5.51088 177 3PX -0.05717 0.48365 1.42489 -0.20936 -0.96804 178 3PY 0.09414 0.01595 0.08820 0.91777 0.83509 179 3PZ -0.01340 0.28218 0.83750 -0.01876 -0.39058 180 4XX 0.01802 -0.19900 -0.57799 -1.21576 -1.14799 181 4YY -0.02108 0.10658 0.33701 -1.14472 -1.27587 182 4ZZ -0.02458 -0.04810 -0.08366 -1.30522 -1.40150 183 4XY 0.02058 0.16246 0.44217 0.04276 -0.16420 184 4XZ 0.02691 -0.11388 -0.33069 0.07006 0.23650 185 4YZ 0.02535 0.12711 0.33578 0.08089 -0.06454 186 22 H 1S 0.00018 0.00008 0.00001 0.22631 -0.00004 187 2S 0.00070 -0.00002 -0.00050 0.02534 0.00233 188 23 H 1S 0.00018 0.00005 0.00021 0.22370 0.00139 189 2S 0.00045 0.00009 0.00031 -0.07294 0.00296 181 182 183 184 185 V V V V V Eigenvalues -- 4.12701 4.25498 4.27835 4.36930 4.37622 1 1 C 1S -0.12473 0.08888 -0.01400 -0.02267 0.16968 2 2S 0.72701 -0.45099 -0.02407 -0.01781 -0.45774 3 2PX -0.02850 0.04293 -0.01636 0.00742 0.02950 4 2PY -0.02674 -0.02323 -0.01470 -0.01681 -0.05200 5 2PZ 0.02928 0.09963 0.02362 0.05846 -0.08795 6 3S 0.38759 -0.46008 0.03916 0.04554 -1.42680 7 3PX -0.04946 -0.21292 0.11991 0.05521 0.06898 8 3PY -0.07366 0.02556 -0.07927 -0.01899 0.76886 9 3PZ -0.04804 -0.20515 0.09576 -0.16804 -0.05865 10 4XX -0.41909 0.25569 0.00057 -0.01293 0.54728 11 4YY -0.50331 0.35859 -0.03902 -0.07122 0.49777 12 4ZZ -0.37782 0.38579 0.04644 0.04765 0.38147 13 4XY 0.04192 -0.02759 -0.01748 -0.02519 -0.02104 14 4XZ 0.06803 -0.01571 0.02377 -0.01177 -0.10692 15 4YZ 0.00795 -0.09310 -0.02993 -0.04224 0.05621 16 2 C 1S -0.19192 0.24973 -0.07145 0.00479 0.14367 17 2S 1.22688 -1.24344 0.39521 0.03385 -0.98371 18 2PX 0.00655 0.04074 -0.02075 -0.01944 0.03374 19 2PY -0.02729 -0.00636 -0.00751 -0.00465 -0.04437 20 2PZ -0.00506 0.01809 0.01045 0.03127 0.00848 21 3S 0.45532 -1.14076 0.35762 -0.11969 -0.02810 22 3PX -0.13740 -0.13392 0.05608 0.01743 0.18864 23 3PY 0.05618 -0.07000 0.06742 0.00235 -0.12539 24 3PZ -0.04960 -0.04964 -0.06180 -0.14059 0.31625 25 4XX -0.77421 0.92904 -0.27275 0.01155 0.59470 26 4YY -0.67016 0.82100 -0.24322 -0.00075 0.67626 27 4ZZ -0.76823 0.92585 -0.28273 0.00203 0.56528 28 4XY 0.01096 -0.02727 0.00804 0.00428 -0.02092 29 4XZ 0.00603 -0.03440 -0.01200 -0.01942 -0.01316 30 4YZ 0.01123 -0.00392 0.00289 0.00600 -0.02923 31 3 C 1S -0.19020 0.24938 -0.07093 0.00943 -0.14460 32 2S 1.17421 -1.23920 0.39175 0.00110 0.99029 33 2PX 0.00494 0.04061 -0.02069 -0.01833 -0.03442 34 2PY 0.02770 0.00647 0.00769 0.00619 -0.04438 35 2PZ 0.00016 0.01796 0.01042 0.03153 -0.00755 36 3S 0.55601 -1.14583 0.35920 -0.11580 0.03187 37 3PX -0.07342 -0.13666 0.05777 0.02492 -0.18711 38 3PY -0.01835 0.06778 -0.06772 0.00303 -0.12765 39 3PZ -0.04734 -0.05165 -0.06049 -0.12999 -0.31860 40 4XX -0.75634 0.92652 -0.27058 0.03115 -0.59855 41 4YY -0.64891 0.81927 -0.24091 0.02141 -0.68007 42 4ZZ -0.74866 0.92412 -0.28091 0.02025 -0.56933 43 4XY -0.01150 0.02753 -0.00805 -0.00346 -0.02061 44 4XZ 0.01238 -0.03462 -0.01227 -0.02007 0.01264 45 4YZ -0.01185 0.00398 -0.00291 -0.00498 -0.02887 46 4 C 1S -0.12642 0.08853 -0.01280 -0.01637 -0.16930 47 2S 0.78277 -0.45167 -0.02911 -0.03318 0.44813 48 2PX -0.02686 0.04242 -0.01636 0.00877 -0.02946 49 2PY 0.02736 0.02309 0.01502 0.01863 -0.05116 50 2PZ 0.02838 0.09958 0.02319 0.05447 0.08996 51 3S 0.27296 -0.45285 0.03146 -0.00934 1.42256 52 3PX -0.05717 -0.21428 0.12129 0.05702 -0.06787 53 3PY 0.00469 -0.02218 0.07712 -0.00979 0.76801 54 3PZ -0.05041 -0.20484 0.09708 -0.17101 0.05285 55 4XX -0.44139 0.25480 0.00465 0.00677 -0.54176 56 4YY -0.52114 0.35804 -0.03450 -0.05254 -0.49591 57 4ZZ -0.39871 0.38514 0.05024 0.06130 -0.37458 58 4XY -0.04181 0.02691 0.01759 0.02533 -0.02021 59 4XZ 0.06095 -0.01616 0.02353 -0.01558 0.10563 60 4YZ -0.00849 0.09259 0.03038 0.04007 0.05854 61 5 C 1S -0.15437 -0.18104 -0.11724 -0.21178 -0.24220 62 2S 1.07850 0.98068 0.71280 1.11381 1.47110 63 2PX -0.02056 0.01319 -0.01117 -0.02494 -0.01231 64 2PY 0.04481 0.04014 0.03407 0.03114 -0.18563 65 2PZ -0.02825 0.09999 0.04981 0.08296 0.06350 66 3S 0.35299 0.81850 0.21385 0.81626 0.49753 67 3PX 0.05215 -0.00086 0.02616 0.03761 0.18608 68 3PY -0.06307 -0.03461 0.03552 -0.00459 0.10304 69 3PZ 0.06884 -0.21528 0.00071 -0.18911 0.37970 70 4XX -0.60745 -0.68874 -0.44640 -0.80318 -0.92340 71 4YY -0.57308 -0.61422 -0.42323 -0.71098 -1.17700 72 4ZZ -0.59482 -0.73945 -0.48462 -0.81092 -0.94799 73 4XY 0.00433 -0.02193 0.01067 0.00860 0.02059 74 4XZ -0.00494 -0.00618 -0.02275 -0.03172 -0.00849 75 4YZ 0.01710 -0.03765 -0.00939 0.00708 -0.02190 76 6 C 1S -0.15399 -0.18084 -0.11795 -0.22101 0.23397 77 2S 1.08360 0.97901 0.71702 1.17092 -1.42690 78 2PX -0.01823 0.01362 -0.01114 -0.02520 0.01218 79 2PY -0.04492 -0.04031 -0.03338 -0.02385 -0.18700 80 2PZ -0.02384 0.10016 0.04976 0.08549 -0.05973 81 3S 0.26892 0.82212 0.21432 0.83289 -0.46582 82 3PX 0.06080 -0.00263 0.02741 0.04390 -0.18591 83 3PY 0.08178 0.03383 -0.03467 0.00056 0.10202 84 3PZ 0.11268 -0.21816 0.00199 -0.17358 -0.38630 85 4XX -0.60271 -0.68818 -0.44918 -0.83840 0.89195 86 4YY -0.57846 -0.61291 -0.42660 -0.75663 1.14888 87 4ZZ -0.60133 -0.73868 -0.48685 -0.84742 0.91579 88 4XY -0.00500 0.02166 -0.01081 -0.00966 0.01888 89 4XZ -0.00686 -0.00664 -0.02270 -0.03183 0.00759 90 4YZ -0.01427 0.03761 0.00902 -0.00638 -0.02234 91 7 H 1S 0.07959 -0.03309 0.01646 0.01208 -0.07698 92 2S -0.09826 0.11200 0.01619 -0.00701 -0.11270 93 8 H 1S 0.07963 -0.07655 0.02161 0.01017 -0.08652 94 2S -0.23416 0.20496 -0.03125 0.07142 0.17554 95 9 H 1S 0.08053 -0.07597 0.02125 0.00721 0.08710 96 2S -0.21341 0.20412 -0.03058 0.07754 -0.17433 97 10 H 1S 0.08055 -0.03270 0.01574 0.00929 0.07719 98 2S -0.11683 0.11297 0.01673 -0.01037 0.11244 99 11 H 1S 0.05927 0.05584 0.05754 0.09860 0.06875 100 2S -0.17105 -0.08523 -0.08266 -0.15883 -0.30157 101 12 H 1S 0.05912 0.05591 0.05762 0.10126 -0.06496 102 2S -0.18125 -0.08436 -0.08374 -0.17017 0.29505 103 13 C 1S -0.18817 -0.15340 0.13829 0.22604 0.11127 104 2S 1.22296 0.87322 -0.57267 -1.15756 -0.93783 105 2PX -0.06403 -0.04288 0.00402 0.01076 0.02525 106 2PY -0.05932 -0.06915 -0.01448 0.01976 -0.06390 107 2PZ -0.03460 -0.01299 0.04344 0.07485 0.01603 108 3S 0.23707 0.33190 -0.44195 -1.15033 -0.04590 109 3PX -0.07678 -0.31563 0.00624 -0.06075 -0.10148 110 3PY 0.03860 0.08256 0.17045 -0.06015 -0.15650 111 3PZ -0.11650 -0.21636 -0.16351 -0.23971 0.28098 112 4XX -0.80063 -0.60871 0.46855 0.89794 0.58156 113 4YY -0.67717 -0.52408 0.41698 0.76736 0.60922 114 4ZZ -0.75243 -0.59996 0.50440 0.87195 0.49574 115 4XY -0.02408 -0.01976 0.02368 0.04082 0.04256 116 4XZ -0.03770 -0.08515 -0.01436 0.04534 0.02324 117 4YZ 0.00142 -0.01404 -0.00913 -0.00896 0.00039 118 14 C 1S -0.17932 -0.15332 0.13807 0.22893 -0.10297 119 2S 1.13219 0.87291 -0.57220 -1.18495 0.89476 120 2PX -0.04620 -0.04302 0.00406 0.01165 -0.02411 121 2PY 0.06867 0.06914 0.01469 -0.01746 -0.06447 122 2PZ -0.03130 -0.01326 0.04340 0.07508 -0.01281 123 3S 0.51664 0.33151 -0.43767 -1.13737 0.00840 124 3PX 0.06894 -0.31555 0.00646 -0.05926 0.10186 125 3PY 0.00496 -0.08224 -0.16961 0.06841 -0.15804 126 3PZ 0.03338 -0.21577 -0.16294 -0.22543 -0.28873 127 4XX -0.74911 -0.60835 0.46786 0.91427 -0.54870 128 4YY -0.62363 -0.52307 0.41653 0.78444 -0.58108 129 4ZZ -0.71297 -0.60002 0.50372 0.88528 -0.46360 130 4XY 0.02538 0.01951 -0.02390 -0.04216 0.04122 131 4XZ -0.02392 -0.08464 -0.01435 0.04653 -0.02162 132 4YZ 0.00112 0.01350 0.00969 0.00998 0.00134 133 15 H 1S 0.08278 0.04136 -0.08458 -0.07642 -0.03030 134 2S -0.17595 -0.28856 0.04849 0.18355 0.19233 135 16 H 1S 0.07841 0.04148 -0.08484 -0.07718 0.02673 136 2S -0.13581 -0.28761 0.04850 0.19079 -0.18645 137 17 H 1S 0.08458 -0.05179 0.01072 -0.00173 -0.04041 138 2S -0.17488 0.24129 -0.13178 -0.09435 0.20919 139 18 H 1S 0.07147 -0.05142 0.01051 -0.00332 0.04044 140 2S -0.17189 0.24046 -0.13125 -0.08753 -0.21275 141 19 C 1S 0.06182 -0.07075 -0.41377 0.20566 0.00336 142 2S -0.21640 0.57962 2.29153 -1.27370 -0.02110 143 2PX 0.00089 0.04656 0.11759 -0.05450 -0.00110 144 2PY -0.00254 0.00007 0.00039 -0.00017 -0.00572 145 2PZ 0.01466 0.07123 0.10608 -0.02555 -0.00042 146 3S -0.69137 -0.54464 2.11408 -1.42227 -0.02022 147 3PX 0.23053 0.38923 -0.06317 0.12451 0.00142 148 3PY -0.02025 0.00071 0.00015 0.00166 -0.14272 149 3PZ 0.10582 0.17537 0.00888 0.02962 -0.00015 150 4XX 0.19120 -0.33003 -1.56713 0.86482 0.01442 151 4YY 0.20643 -0.32958 -1.77528 0.94767 0.01504 152 4ZZ 0.19659 -0.33512 -1.59756 0.79574 0.01313 153 4XY -0.00238 -0.00006 -0.00022 0.00023 -0.00727 154 4XZ -0.04887 -0.06978 -0.04415 0.04927 0.00087 155 4YZ -0.00549 0.00010 0.00030 -0.00018 -0.01874 156 20 O 1S -0.04618 -0.08702 0.06501 -0.12171 -0.06309 157 2S -0.10375 -0.20725 -0.04157 -0.12864 -0.01779 158 2PX -0.03654 -0.01245 0.04371 0.04595 0.03899 159 2PY 0.01520 0.01683 -0.05276 0.08517 0.03942 160 2PZ -0.02455 -0.00968 0.03546 0.01258 0.00826 161 3S 0.73729 1.36883 -0.68147 1.71535 0.58881 162 3PX -0.10363 -0.13768 0.04671 -0.12292 0.08007 163 3PY -0.20196 -0.40219 -0.08898 -0.18853 -0.04493 164 3PZ -0.02518 -0.01172 0.06453 0.00606 0.04731 165 4XX -0.06567 -0.19230 0.18014 -0.47827 -0.28654 166 4YY -0.14592 -0.20818 0.43377 -0.46953 -0.21588 167 4ZZ -0.13590 -0.28153 0.18901 -0.44153 -0.22590 168 4XY 0.06858 0.02903 -0.14988 0.02620 -0.03918 169 4XZ 0.08846 0.09844 0.02448 -0.11428 -0.04686 170 4YZ 0.02515 -0.02474 -0.14157 0.02591 -0.02969 171 21 O 1S -0.00479 -0.08752 0.06515 -0.12272 0.06020 172 2S -0.03938 -0.20791 -0.04113 -0.12709 0.01506 173 2PX -0.04403 -0.01198 0.04361 0.04670 -0.03764 174 2PY 0.00139 -0.01711 0.05319 -0.08587 0.03684 175 2PZ -0.02529 -0.00942 0.03525 0.01296 -0.00793 176 3S 0.17189 1.37417 -0.68354 1.71808 -0.54679 177 3PX -0.00333 -0.13861 0.04726 -0.11785 -0.08216 178 3PY 0.11633 0.40241 0.08919 0.18754 -0.04088 179 3PZ 0.01460 -0.01345 0.06426 0.00747 -0.04593 180 4XX 0.05184 -0.19374 0.18057 -0.48448 0.27382 181 4YY -0.01577 -0.20984 0.43555 -0.47328 0.20415 182 4ZZ 0.00761 -0.28368 0.18855 -0.44502 0.21520 183 4XY -0.05152 -0.02856 0.15003 -0.02515 -0.03973 184 4XZ 0.06462 0.09854 0.02392 -0.11574 0.04278 185 4YZ -0.01843 0.02438 0.14038 -0.02491 -0.03037 186 22 H 1S -0.00554 0.05120 0.08134 -0.03241 -0.00084 187 2S 0.03148 -0.11706 -0.44397 0.22470 0.00342 188 23 H 1S 0.02868 0.11255 0.09401 0.02803 0.00029 189 2S 0.06859 -0.05042 -0.51383 0.22481 0.00369 186 187 188 189 V V V V Eigenvalues -- 4.45449 4.52196 4.62415 4.88032 1 1 C 1S -0.32697 -0.10681 0.03407 0.41148 2 2S 1.72436 0.36818 -0.58513 -0.88732 3 2PX 0.00814 -0.01286 0.01195 0.04133 4 2PY 0.09097 0.06637 -0.03212 -0.22584 5 2PZ -0.01529 -0.05117 0.01119 0.00385 6 3S 2.20503 1.02941 -0.16665 -5.62531 7 3PX 0.03814 0.12721 0.34238 -0.04677 8 3PY -0.20216 -0.39205 0.04532 2.04788 9 3PZ -0.06172 0.20926 0.03536 -0.06040 10 4XX -1.23901 -0.27246 0.28384 1.24525 11 4YY -1.25547 -0.37592 0.23010 1.26551 12 4ZZ -1.33658 -0.45988 0.34466 1.32923 13 4XY -0.04450 0.04599 -0.05405 0.04322 14 4XZ -0.10237 0.04662 0.00138 0.05228 15 4YZ 0.01513 0.10109 -0.03186 0.01126 16 2 C 1S 0.15124 -0.30500 -0.07739 -0.16950 17 2S -0.77914 1.37297 0.37928 0.42184 18 2PX 0.05542 -0.06752 -0.03162 0.01915 19 2PY 0.02291 0.05307 0.00944 -0.01031 20 2PZ 0.05076 -0.03658 0.00489 0.00588 21 3S -1.16616 2.35302 0.76415 3.93353 22 3PX -0.17304 0.16168 0.16763 0.72019 23 3PY -0.10078 -0.37703 0.00349 -0.65211 24 3PZ -0.13138 -0.01120 -0.07262 0.67922 25 4XX 0.63227 -1.06925 -0.28284 -0.52485 26 4YY 0.51776 -1.23156 -0.33842 -0.58594 27 4ZZ 0.63587 -1.05649 -0.28149 -0.53311 28 4XY 0.08260 -0.00393 -0.03241 -0.10135 29 4XZ 0.08253 0.02519 -0.02651 -0.07263 30 4YZ 0.07005 -0.02181 0.00887 -0.09234 31 3 C 1S 0.15136 0.30479 0.07850 0.16936 32 2S -0.77989 -1.37147 -0.38395 -0.42126 33 2PX 0.05526 0.06742 0.03219 -0.01919 34 2PY -0.02263 0.05351 0.00950 -0.01045 35 2PZ 0.05089 0.03653 -0.00479 -0.00631 36 3S -1.16746 -2.34923 -0.77424 -3.93142 37 3PX -0.17193 -0.15953 -0.17012 -0.71892 38 3PY 0.10047 -0.37866 0.00417 -0.65621 39 3PZ -0.13281 0.01156 0.07315 -0.67411 40 4XX 0.63392 1.06810 0.28710 0.52507 41 4YY 0.51723 1.23085 0.34186 0.58410 42 4ZZ 0.63618 1.05543 0.28629 0.53295 43 4XY -0.08175 -0.00451 -0.03303 -0.10147 44 4XZ 0.08307 -0.02535 0.02723 0.07310 45 4YZ -0.06945 -0.02220 0.00826 -0.09182 46 4 C 1S -0.32778 0.10799 -0.03623 -0.41154 47 2S 1.72453 -0.37409 0.59613 0.88227 48 2PX 0.00872 0.01209 -0.01319 -0.03879 49 2PY -0.09053 0.06670 -0.03283 -0.22528 50 2PZ -0.01444 0.05098 -0.01035 -0.00434 51 3S 2.20997 -1.03903 0.17983 5.63461 52 3PX 0.03949 -0.12511 -0.34488 0.04319 53 3PY 0.20077 -0.39326 0.04362 2.04430 54 3PZ -0.06373 -0.20649 -0.03558 0.05722 55 4XX -1.24167 0.27621 -0.29273 -1.24206 56 4YY -1.25699 0.38109 -0.23897 -1.26514 57 4ZZ -1.33663 0.46446 -0.35382 -1.32751 58 4XY 0.04496 0.04542 -0.05358 0.04333 59 4XZ -0.10229 -0.04683 -0.00147 -0.05342 60 4YZ -0.01513 0.10107 -0.03255 0.01117 61 5 C 1S 0.02292 -0.20358 0.17606 0.00646 62 2S -0.13953 0.95694 -0.77332 -0.14843 63 2PX -0.01724 0.01865 -0.00590 -0.02443 64 2PY -0.07247 -0.09278 0.08503 -0.03524 65 2PZ -0.09550 0.11213 -0.09929 0.00920 66 3S -0.59188 2.37192 -1.76912 -2.29726 67 3PX 0.01485 -0.13788 0.02999 0.35693 68 3PY 0.11042 0.49740 -0.59716 -0.05510 69 3PZ 0.16988 -0.74303 0.31497 1.18821 70 4XX 0.10160 -0.72265 0.61482 0.02452 71 4YY 0.11180 -0.92746 0.79139 0.11972 72 4ZZ 0.20393 -0.78345 0.66152 0.14715 73 4XY 0.01818 -0.03756 -0.02802 0.03373 74 4XZ 0.02928 -0.02054 0.03165 0.02333 75 4YZ 0.13028 -0.08934 0.07581 0.12490 76 6 C 1S 0.02578 0.20294 -0.17533 -0.00713 77 2S -0.15400 -0.95404 0.77075 0.15003 78 2PX -0.01781 -0.01845 0.00549 0.02503 79 2PY 0.07047 -0.09308 0.08559 -0.03514 80 2PZ -0.09672 -0.11141 0.09822 -0.00824 81 3S -0.61473 -2.36906 1.76214 2.30094 82 3PX 0.01687 0.13613 -0.02772 -0.35967 83 3PY -0.10360 0.49830 -0.59853 -0.05999 84 3PZ 0.17404 0.74071 -0.31197 -1.19033 85 4XX 0.11227 0.72064 -0.61209 -0.02644 86 4YY 0.12510 0.92478 -0.78899 -0.12157 87 4ZZ 0.21450 0.78092 -0.65849 -0.14982 88 4XY -0.01835 -0.03865 -0.02719 0.03431 89 4XZ 0.03034 0.02101 -0.03115 -0.02398 90 4YZ -0.13090 -0.08913 0.07518 0.12457 91 7 H 1S 0.05788 0.03993 -0.03700 -0.06078 92 2S -0.32529 -0.00436 0.00911 -0.07756 93 8 H 1S -0.00758 0.02402 0.00108 -0.13032 94 2S 0.14832 -0.27463 -0.00135 -0.14584 95 9 H 1S -0.00745 -0.02395 -0.00113 0.13029 96 2S 0.15022 0.27434 0.00170 0.14562 97 10 H 1S 0.05736 -0.04003 0.03743 0.05996 98 2S -0.32635 0.00594 -0.01260 0.07463 99 11 H 1S 0.03109 0.06588 -0.05514 -0.00442 100 2S 0.02848 0.03009 0.04723 -0.18010 101 12 H 1S 0.03010 -0.06562 0.05505 0.00519 102 2S 0.02932 -0.03018 -0.04645 0.18081 103 13 C 1S 0.04964 0.06680 0.32507 -0.15735 104 2S -0.01668 -0.26641 -1.32985 -0.05999 105 2PX 0.00534 0.01006 -0.00809 0.06039 106 2PY -0.02095 -0.02257 -0.11142 0.01877 107 2PZ 0.01117 -0.02884 0.10319 -0.02983 108 3S -0.62106 -0.44325 -3.84728 4.39735 109 3PX -0.00416 0.57441 -0.19609 0.36080 110 3PY -0.07693 -0.02367 0.90376 -0.88560 111 3PZ -0.23291 0.47225 -0.72307 1.52723 112 4XX 0.08399 0.23711 1.17414 -0.25288 113 4YY 0.11786 0.29593 1.35379 -0.44985 114 4ZZ 0.13212 0.22358 1.14218 -0.37769 115 4XY 0.01874 0.00458 0.01015 -0.00144 116 4XZ 0.01845 0.05673 0.01993 -0.00180 117 4YZ -0.02325 0.01982 0.05974 -0.02547 118 14 C 1S 0.05131 -0.06690 -0.32652 0.15873 119 2S -0.02599 0.26569 1.33413 0.05920 120 2PX 0.00739 -0.01044 0.00844 -0.05880 121 2PY 0.02171 -0.02296 -0.11142 0.02010 122 2PZ 0.01147 0.02946 -0.10277 0.02973 123 3S -0.62373 0.44576 3.85943 -4.41419 124 3PX 0.00335 -0.57506 0.19636 -0.35942 125 3PY 0.07548 -0.02461 0.90396 -0.89237 126 3PZ -0.23100 -0.47195 0.71876 -1.52835 127 4XX 0.09083 -0.23653 -1.17885 0.25494 128 4YY 0.12472 -0.29576 -1.35786 0.45247 129 4ZZ 0.13793 -0.22382 -1.14731 0.38192 130 4XY -0.01881 0.00407 0.01023 -0.00154 131 4XZ 0.01904 -0.05664 -0.02038 0.00229 132 4YZ 0.02321 0.02029 0.06074 -0.02537 133 15 H 1S 0.00423 0.08010 -0.03467 -0.02162 134 2S 0.00713 0.31084 0.12975 0.16728 135 16 H 1S 0.00379 -0.08027 0.03423 0.02102 136 2S 0.00862 -0.31004 -0.13315 -0.16642 137 17 H 1S -0.01569 -0.02121 -0.01761 -0.12112 138 2S 0.17043 -0.31846 -0.18501 -0.10555 139 18 H 1S -0.01580 0.02108 0.01763 0.12102 140 2S 0.16998 0.31706 0.18765 0.10671 141 19 C 1S -0.05309 0.00050 -0.00027 -0.00028 142 2S 0.17608 -0.00213 0.00147 0.00015 143 2PX 0.04184 -0.00031 0.00008 0.00039 144 2PY -0.00010 -0.01216 -0.03440 0.05930 145 2PZ 0.00165 -0.00005 0.00013 -0.00018 146 3S 0.36935 -0.00373 0.00256 0.00292 147 3PX -0.17795 0.00127 -0.00059 -0.00224 148 3PY -0.00047 -0.03175 -0.20017 0.06987 149 3PZ 0.06529 -0.00006 -0.00050 0.00086 150 4XX -0.17340 0.00182 -0.00118 -0.00050 151 4YY -0.17491 0.00202 -0.00127 -0.00088 152 4ZZ -0.18286 0.00174 -0.00080 -0.00099 153 4XY -0.00004 0.01176 -0.00188 -0.00646 154 4XZ 0.01082 -0.00005 0.00005 0.00007 155 4YZ -0.00031 0.00178 -0.02198 0.04154 156 20 O 1S -0.01847 0.01423 -0.10268 0.13831 157 2S -0.05956 0.07228 -0.16632 0.37871 158 2PX 0.01417 0.01017 0.05530 -0.05424 159 2PY 0.00410 0.00808 0.05593 -0.05524 160 2PZ 0.01667 -0.00512 0.01966 -0.00421 161 3S 0.34408 -0.43249 1.78046 -2.68743 162 3PX -0.11928 0.15471 -0.20540 0.68265 163 3PY -0.03704 0.04531 -0.22685 0.38865 164 3PZ -0.07816 0.09920 0.01199 0.15146 165 4XX -0.04533 -0.01450 -0.40165 0.36437 166 4YY -0.03367 0.04417 -0.35166 0.44674 167 4ZZ -0.07954 0.04646 -0.36117 0.47931 168 4XY -0.00981 -0.03478 -0.05522 -0.04155 169 4XZ 0.01124 -0.03321 -0.10801 -0.01603 170 4YZ -0.01436 -0.02455 -0.04681 0.00049 171 21 O 1S -0.01671 -0.01450 0.10317 -0.13810 172 2S -0.05595 -0.07252 0.16697 -0.37870 173 2PX 0.01350 -0.00998 -0.05537 0.05396 174 2PY -0.00325 0.00797 0.05598 -0.05527 175 2PZ 0.01679 0.00505 -0.02004 0.00456 176 3S 0.32071 0.43619 -1.78831 2.68621 177 3PX -0.11411 -0.15511 0.20629 -0.68317 178 3PY 0.03290 0.04482 -0.22726 0.38806 179 3PZ -0.07626 -0.09870 -0.01038 -0.15359 180 4XX -0.04091 0.01368 0.40360 -0.36373 181 4YY -0.02783 -0.04583 0.35294 -0.44531 182 4ZZ -0.07350 -0.04730 0.36313 -0.47888 183 4XY 0.01090 -0.03482 -0.05500 -0.04142 184 4XZ 0.00974 0.03293 0.10844 0.01645 185 4YZ 0.01477 -0.02465 -0.04704 0.00090 186 22 H 1S 0.02549 -0.00016 0.00001 0.00013 187 2S 0.02581 0.00011 -0.00028 0.00076 188 23 H 1S -0.02053 0.00019 -0.00015 -0.00035 189 2S -0.10779 0.00069 0.00030 -0.00109 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05467 2 2S -0.05974 0.32308 3 2PX 0.00074 -0.00843 0.34582 4 2PY -0.00346 0.00005 0.01565 0.41084 5 2PZ -0.00389 0.00809 0.03183 -0.01756 0.38944 6 3S -0.20317 0.29752 0.05028 -0.00217 -0.00214 7 3PX -0.00482 0.00565 0.19564 -0.02398 -0.03508 8 3PY 0.01022 0.00351 -0.02356 0.13571 -0.00840 9 3PZ 0.00693 -0.01346 -0.04142 0.00631 0.16670 10 4XX -0.01173 -0.01214 -0.00042 -0.00646 -0.00953 11 4YY -0.01807 0.00155 0.00372 0.02237 -0.00176 12 4ZZ -0.01361 -0.00734 -0.00154 -0.01066 0.00869 13 4XY -0.00127 0.00277 -0.00729 0.00081 -0.00242 14 4XZ -0.00237 0.00510 -0.00240 -0.00441 -0.00533 15 4YZ 0.00086 -0.00187 -0.00276 0.00173 -0.01162 16 2 C 1S 0.01215 -0.02282 0.03921 0.02868 0.04135 17 2S -0.02362 0.03871 -0.08035 -0.05278 -0.08482 18 2PX -0.04997 0.10803 -0.12478 -0.09457 -0.15421 19 2PY -0.02252 0.04716 -0.09174 -0.02996 -0.06727 20 2PZ -0.04290 0.08742 -0.13999 -0.07649 -0.11724 21 3S 0.00852 0.01731 -0.07375 -0.10973 -0.10795 22 3PX -0.00909 0.03281 -0.06538 -0.04678 -0.07676 23 3PY -0.00507 0.00915 -0.05253 0.00534 -0.03242 24 3PZ -0.00706 0.02648 -0.07383 -0.03881 -0.05196 25 4XX -0.00169 0.00228 0.00717 -0.00337 -0.00616 26 4YY 0.00069 -0.00218 0.00180 0.00990 0.00178 27 4ZZ -0.00110 0.00156 -0.00550 -0.00219 0.00902 28 4XY -0.00316 0.00587 -0.00385 0.00277 -0.00629 29 4XZ -0.00447 0.00883 -0.00520 -0.00593 -0.00317 30 4YZ -0.00272 0.00493 -0.00611 0.00263 -0.00328 31 3 C 1S -0.00189 0.00435 -0.00264 -0.00959 -0.00496 32 2S 0.00480 -0.00902 0.01167 0.01832 0.01197 33 2PX 0.00240 -0.01110 0.01486 0.00609 0.01140 34 2PY 0.00964 -0.02530 0.02793 0.03504 0.01528 35 2PZ 0.00293 -0.00854 0.00904 0.00562 0.01037 36 3S -0.00271 -0.01160 -0.02478 0.08240 0.03818 37 3PX -0.00086 -0.00507 0.01031 0.00169 0.01458 38 3PY 0.00626 -0.02049 0.01474 0.05291 0.01590 39 3PZ 0.00000 -0.00622 0.00130 0.00800 0.01122 40 4XX 0.00018 -0.00049 -0.00280 0.00108 0.00180 41 4YY -0.00056 0.00095 0.00026 -0.00187 -0.00221 42 4ZZ -0.00025 0.00058 0.00153 -0.00062 -0.00104 43 4XY -0.00121 0.00274 -0.00388 -0.00367 -0.00442 44 4XZ 0.00025 -0.00084 0.00051 0.00074 0.00103 45 4YZ -0.00097 0.00194 -0.00469 -0.00265 -0.00334 46 4 C 1S -0.00504 0.00708 0.00430 -0.01065 -0.00299 47 2S 0.00708 -0.02095 -0.00899 0.02957 0.00959 48 2PX 0.00413 -0.00858 -0.09247 0.02066 0.02478 49 2PY 0.01064 -0.02952 -0.02128 0.03515 0.01347 50 2PZ -0.00294 0.00947 0.02483 -0.01344 -0.05667 51 3S 0.02939 -0.03212 -0.01823 0.03375 -0.02114 52 3PX 0.00386 -0.00861 -0.08361 0.02547 0.03490 53 3PY 0.01108 -0.00757 -0.00735 -0.01259 -0.02107 54 3PZ -0.00209 0.00873 0.02026 -0.01324 -0.04209 55 4XX -0.00045 -0.00036 -0.00084 0.00101 0.00129 56 4YY -0.00101 0.00092 0.00139 -0.00155 -0.00149 57 4ZZ -0.00043 -0.00021 0.00054 0.00066 -0.00019 58 4XY -0.00023 0.00047 -0.00012 -0.00084 -0.00086 59 4XZ 0.00005 0.00044 -0.00145 0.00002 0.00089 60 4YZ 0.00042 -0.00064 -0.00092 0.00070 -0.00216 61 5 C 1S -0.00345 0.00804 0.00009 -0.01162 0.00982 62 2S 0.00795 -0.01930 -0.00026 0.02711 -0.03052 63 2PX -0.00483 0.01315 -0.02746 -0.00556 0.01475 64 2PY 0.01195 -0.03184 -0.00042 0.03393 -0.03470 65 2PZ -0.00343 0.00982 0.00718 -0.00559 0.01668 66 3S -0.00286 -0.01623 -0.00148 0.08830 0.03729 67 3PX 0.00026 0.00633 -0.03549 -0.00017 0.00168 68 3PY 0.00466 -0.01440 -0.01159 0.04891 0.01361 69 3PZ 0.00733 -0.00319 0.01323 0.00029 -0.03849 70 4XX -0.00016 0.00030 0.00049 -0.00017 -0.00080 71 4YY -0.00096 0.00202 0.00185 -0.00403 0.00274 72 4ZZ -0.00005 -0.00003 -0.00149 0.00030 0.00227 73 4XY 0.00003 -0.00006 0.00756 -0.00075 -0.00579 74 4XZ -0.00024 0.00055 0.00156 -0.00068 0.00011 75 4YZ 0.00214 -0.00452 -0.00325 0.00619 -0.00754 76 6 C 1S 0.01666 -0.03064 -0.00915 0.03653 -0.06782 77 2S -0.03342 0.05815 0.02021 -0.07251 0.14328 78 2PX 0.00526 -0.01103 0.15028 -0.00739 -0.12105 79 2PY -0.03430 0.07239 0.00631 -0.05294 0.15338 80 2PZ 0.07067 -0.14302 -0.08679 0.14352 -0.20820 81 3S 0.01230 0.01076 0.01437 -0.09721 0.06816 82 3PX -0.00730 0.00903 0.09525 -0.01672 -0.05669 83 3PY -0.00650 0.01395 -0.00115 0.00845 0.08952 84 3PZ 0.00364 -0.02962 -0.03721 0.04925 -0.03065 85 4XX 0.00180 -0.00358 -0.00309 0.00260 -0.00517 86 4YY 0.00113 -0.00311 -0.00066 0.01277 -0.00336 87 4ZZ -0.00397 0.00734 0.00295 -0.00909 -0.00196 88 4XY 0.00099 -0.00208 0.00561 -0.00044 -0.00345 89 4XZ -0.00094 0.00192 -0.01014 -0.00238 0.00191 90 4YZ 0.00488 -0.00903 -0.00321 -0.00243 -0.00949 91 7 H 1S -0.05963 0.11326 0.02915 0.26542 -0.01029 92 2S -0.01353 0.02787 0.02109 0.24378 0.00373 93 8 H 1S 0.00805 -0.02413 0.02532 0.00439 0.01200 94 2S 0.01166 -0.02894 0.06779 0.00589 0.01124 95 9 H 1S -0.00193 0.00849 -0.02251 -0.00519 -0.00441 96 2S -0.00284 0.00838 -0.02808 -0.01420 -0.00628 97 10 H 1S -0.00297 0.00892 0.00743 -0.00989 -0.00756 98 2S -0.00444 0.01568 0.02013 -0.02741 -0.02479 99 11 H 1S -0.00740 0.01734 -0.00138 -0.01598 0.03514 100 2S -0.01187 0.02438 -0.00324 -0.03130 0.07235 101 12 H 1S 0.01302 -0.02849 -0.01037 0.00391 -0.04542 102 2S 0.01810 -0.03318 -0.02037 -0.00147 -0.09871 103 13 C 1S -0.00072 0.00035 -0.01828 0.00704 0.00871 104 2S -0.00098 -0.00876 0.03101 -0.00894 -0.01678 105 2PX 0.00952 -0.01441 -0.12620 0.04542 0.07379 106 2PY -0.00235 0.00197 0.04778 -0.02408 -0.02353 107 2PZ -0.01198 0.01801 0.11142 -0.03347 -0.07259 108 3S 0.01442 0.00147 0.07199 -0.04661 -0.02331 109 3PX -0.00057 0.00114 -0.07261 0.03157 0.06272 110 3PY -0.00116 -0.00412 0.04509 0.00453 -0.03027 111 3PZ -0.00008 0.00933 0.07315 -0.02244 -0.02850 112 4XX -0.00162 0.00305 0.00439 -0.00270 -0.00559 113 4YY 0.00000 -0.00092 -0.00232 0.00302 0.00140 114 4ZZ 0.00010 -0.00084 -0.00196 0.00000 0.00340 115 4XY 0.00078 -0.00190 -0.00248 -0.00121 0.00199 116 4XZ 0.00137 -0.00320 -0.00708 0.00248 0.00320 117 4YZ -0.00065 0.00160 0.00085 0.00115 -0.00073 118 14 C 1S -0.00141 0.00415 0.00536 -0.00563 -0.00350 119 2S 0.00391 -0.00556 -0.01401 0.00924 0.00895 120 2PX -0.00506 0.01581 0.00029 -0.00529 -0.00392 121 2PY 0.00288 -0.00629 -0.02763 0.01975 0.01449 122 2PZ 0.00559 -0.01404 -0.01046 0.00602 0.00763 123 3S -0.00099 -0.02094 -0.01323 0.04653 0.00204 124 3PX -0.00407 0.01185 0.00521 -0.00655 -0.01929 125 3PY -0.00162 -0.00295 0.00116 0.01661 -0.00557 126 3PZ 0.00153 -0.01290 -0.00416 0.00430 -0.00764 127 4XX -0.00023 0.00008 -0.00049 -0.00042 0.00004 128 4YY 0.00003 -0.00008 0.00042 0.00009 -0.00052 129 4ZZ -0.00020 0.00095 -0.00037 -0.00067 0.00015 130 4XY 0.00052 -0.00065 -0.00640 0.00276 0.00373 131 4XZ -0.00015 0.00062 0.00236 -0.00109 -0.00176 132 4YZ -0.00064 0.00066 0.00624 -0.00217 -0.00381 133 15 H 1S 0.00685 -0.01433 -0.02567 0.00276 0.02516 134 2S 0.00829 -0.01406 -0.05440 0.01146 0.04921 135 16 H 1S -0.00318 0.00740 0.02242 -0.01024 -0.01411 136 2S -0.00524 0.01010 0.04075 -0.01974 -0.03261 137 17 H 1S 0.00838 -0.01881 0.00898 0.00218 0.03433 138 2S 0.01322 -0.02522 0.00111 0.00918 0.08108 139 18 H 1S -0.00380 0.00999 -0.00713 -0.00992 -0.01476 140 2S -0.00510 0.01103 -0.00312 -0.01988 -0.02860 141 19 C 1S 0.00028 -0.00001 -0.00268 0.00043 0.00112 142 2S -0.00014 0.00062 0.00609 -0.00158 -0.00191 143 2PX 0.00129 -0.00220 -0.01042 0.00208 0.00415 144 2PY -0.00060 0.00155 0.00817 0.00010 -0.00165 145 2PZ 0.00019 -0.00075 -0.00806 0.00258 0.00311 146 3S -0.00158 -0.00044 0.01825 -0.00374 -0.00535 147 3PX 0.00093 -0.00053 -0.00448 0.00182 0.00434 148 3PY -0.00015 -0.00003 0.00899 -0.00252 -0.00444 149 3PZ 0.00128 -0.00193 -0.02003 0.00472 0.01112 150 4XX 0.00051 -0.00047 -0.00299 0.00047 0.00128 151 4YY 0.00014 -0.00012 -0.00036 0.00024 0.00048 152 4ZZ -0.00044 0.00054 0.00309 -0.00072 -0.00137 153 4XY -0.00041 0.00081 0.00284 -0.00082 -0.00127 154 4XZ -0.00011 0.00010 0.00002 0.00016 -0.00016 155 4YZ 0.00058 -0.00096 -0.00313 0.00061 0.00148 156 20 O 1S -0.00056 0.00280 0.00822 -0.00079 -0.00141 157 2S 0.00205 -0.00586 -0.01864 0.00135 0.00589 158 2PX -0.01155 0.02101 0.07873 -0.01613 -0.03130 159 2PY 0.00264 -0.00426 -0.01289 -0.00023 0.00597 160 2PZ 0.01221 -0.01666 -0.07337 0.01981 0.03644 161 3S -0.00112 -0.01134 -0.04392 0.00469 -0.00328 162 3PX -0.00700 0.01693 0.06448 -0.01365 -0.02222 163 3PY 0.00185 -0.00160 -0.00627 -0.00132 0.00674 164 3PZ 0.01033 -0.01373 -0.06574 0.02041 0.03683 165 4XX -0.00003 0.00017 0.00369 -0.00142 -0.00142 166 4YY 0.00011 0.00076 0.00011 0.00058 0.00076 167 4ZZ 0.00048 0.00039 -0.00166 0.00016 0.00227 168 4XY 0.00044 -0.00104 -0.00361 0.00076 0.00102 169 4XZ 0.00019 -0.00057 -0.00202 0.00027 0.00073 170 4YZ -0.00045 0.00073 0.00159 0.00006 -0.00083 171 21 O 1S -0.00016 -0.00109 -0.00135 0.00089 0.00024 172 2S -0.00038 0.00242 0.00715 -0.00296 -0.00435 173 2PX 0.00176 -0.00955 -0.00961 0.00743 0.00556 174 2PY -0.00023 0.00084 0.00589 -0.00656 -0.00369 175 2PZ 0.00005 0.00509 -0.01022 0.00562 0.00649 176 3S 0.00344 0.00326 -0.00350 -0.00342 0.01371 177 3PX 0.00099 -0.00880 -0.00803 0.00690 0.00068 178 3PY 0.00064 0.00057 0.00039 -0.00556 0.00000 179 3PZ -0.00069 0.00628 -0.00732 0.00359 0.00274 180 4XX 0.00018 -0.00058 -0.00022 0.00019 -0.00007 181 4YY -0.00029 -0.00009 0.00110 -0.00015 -0.00129 182 4ZZ -0.00051 0.00031 0.00209 -0.00056 -0.00164 183 4XY -0.00007 -0.00026 0.00044 -0.00019 -0.00040 184 4XZ -0.00005 0.00012 0.00053 -0.00018 -0.00026 185 4YZ -0.00003 0.00017 0.00088 -0.00037 -0.00046 186 22 H 1S 0.00181 -0.00196 -0.01290 0.00223 0.00541 187 2S 0.00265 -0.00253 -0.02647 0.00463 0.00993 188 23 H 1S -0.00157 0.00148 0.01021 -0.00219 -0.00532 189 2S -0.00326 0.00405 0.02590 -0.00691 -0.01682 6 7 8 9 10 6 3S 0.32136 7 3PX 0.04007 0.12666 8 3PY -0.01389 -0.02271 0.05694 9 3PZ -0.02684 -0.04723 0.00541 0.08828 10 4XX -0.00980 0.00183 -0.00221 -0.00353 0.00133 11 4YY 0.00359 0.00020 0.00681 -0.00058 -0.00046 12 4ZZ -0.00796 -0.00161 -0.00298 0.00362 0.00020 13 4XY 0.00151 -0.00338 0.00114 0.00015 -0.00008 14 4XZ 0.00393 0.00021 -0.00142 -0.00170 0.00004 15 4YZ -0.00186 0.00011 0.00100 -0.00387 0.00033 16 2 C 1S 0.00112 0.00397 0.00528 0.00449 -0.00259 17 2S 0.01231 -0.01662 -0.01401 -0.01587 0.00402 18 2PX 0.07433 -0.05309 -0.01069 -0.05687 -0.00747 19 2PY 0.03005 -0.04221 -0.01121 -0.02855 0.00442 20 2PZ 0.09144 -0.04406 -0.01877 -0.03650 0.00675 21 3S -0.01712 0.00028 -0.02303 -0.02311 0.00614 22 3PX 0.01368 -0.02785 -0.00352 -0.02684 -0.00258 23 3PY -0.00030 -0.02741 -0.00046 -0.00824 0.00224 24 3PZ 0.02144 -0.02581 -0.00489 -0.01345 0.00357 25 4XX 0.00505 0.00613 -0.00241 -0.00448 0.00073 26 4YY -0.00186 -0.00035 0.00361 0.00134 -0.00035 27 4ZZ -0.00131 -0.00496 0.00011 0.00444 -0.00054 28 4XY 0.00414 -0.00212 0.00228 -0.00309 -0.00041 29 4XZ 0.00781 -0.00208 -0.00119 -0.00136 -0.00035 30 4YZ 0.00491 -0.00287 0.00165 -0.00071 0.00010 31 3 C 1S 0.00219 -0.00023 -0.00382 -0.00503 0.00051 32 2S -0.00826 0.00397 0.00934 0.00995 -0.00110 33 2PX 0.01158 0.01385 -0.02031 0.02697 -0.00068 34 2PY -0.02671 0.01654 0.01277 0.01807 -0.00271 35 2PZ -0.01367 0.00811 -0.01084 0.00735 -0.00118 36 3S -0.01587 -0.02801 0.03053 0.03658 -0.00304 37 3PX 0.00842 0.00844 -0.01051 0.01742 -0.00017 38 3PY -0.01897 0.00306 0.01618 0.01172 -0.00183 39 3PZ -0.00936 0.00183 -0.00183 0.00767 -0.00063 40 4XX -0.00076 -0.00327 -0.00022 0.00034 -0.00002 41 4YY 0.00053 0.00146 -0.00028 -0.00023 0.00007 42 4ZZ 0.00052 0.00160 0.00041 -0.00108 0.00010 43 4XY 0.00102 -0.00196 -0.00017 -0.00238 -0.00016 44 4XZ -0.00071 0.00041 -0.00069 0.00111 -0.00006 45 4YZ 0.00245 -0.00207 -0.00067 -0.00104 0.00025 46 4 C 1S 0.02941 0.00402 -0.01114 -0.00217 -0.00046 47 2S -0.03221 -0.00893 0.00767 0.00891 -0.00035 48 2PX -0.01766 -0.08340 0.00739 0.02032 -0.00081 49 2PY -0.03373 -0.02582 -0.01248 0.01342 -0.00099 50 2PZ -0.02135 0.03472 0.02108 -0.04224 0.00127 51 3S -0.04647 -0.01680 0.00611 -0.00707 0.00000 52 3PX -0.01645 -0.07179 0.00703 0.02807 -0.00137 53 3PY -0.00604 -0.00696 -0.01479 -0.01030 0.00016 54 3PZ -0.00738 0.02779 0.01034 -0.02470 0.00058 55 4XX 0.00000 -0.00137 -0.00015 0.00060 0.00004 56 4YY 0.00078 0.00124 0.00036 -0.00112 -0.00004 57 4ZZ 0.00030 0.00066 0.00042 0.00003 0.00011 58 4XY 0.00063 -0.00059 -0.00057 -0.00071 0.00008 59 4XZ -0.00001 -0.00123 -0.00015 0.00156 -0.00005 60 4YZ -0.00200 -0.00052 0.00079 -0.00183 0.00003 61 5 C 1S 0.00804 0.00174 -0.00399 0.00626 0.00016 62 2S -0.01983 -0.00126 0.01037 -0.01609 -0.00029 63 2PX 0.01677 -0.03383 -0.00999 0.02858 -0.00032 64 2PY -0.02941 -0.01296 -0.00257 -0.02782 -0.00145 65 2PZ 0.04859 0.00892 -0.00362 0.02006 0.00066 66 3S -0.00779 -0.01684 0.02521 0.01861 -0.00205 67 3PX -0.00132 -0.03185 -0.00191 0.01723 -0.00053 68 3PY -0.01466 -0.01965 0.00862 0.00804 -0.00195 69 3PZ 0.00937 0.01587 0.00075 -0.01740 0.00103 70 4XX 0.00062 0.00074 -0.00003 -0.00009 0.00009 71 4YY 0.00159 0.00110 -0.00098 -0.00002 -0.00013 72 4ZZ 0.00054 -0.00132 -0.00056 0.00212 0.00002 73 4XY 0.00029 0.00564 -0.00062 -0.00360 0.00019 74 4XZ 0.00088 0.00193 -0.00001 0.00040 0.00001 75 4YZ -0.00709 -0.00128 0.00317 -0.00343 0.00021 76 6 C 1S -0.01014 0.00208 0.01121 -0.01421 0.00284 77 2S 0.03273 -0.00409 -0.02660 0.03855 -0.00605 78 2PX 0.00775 0.10444 -0.01568 -0.06420 0.00467 79 2PY 0.05102 0.00028 -0.00843 0.06969 -0.00302 80 2PZ -0.15912 -0.03312 0.05941 -0.07002 0.00808 81 3S -0.02580 0.00638 -0.01917 0.00580 -0.00151 82 3PX 0.02025 0.06652 -0.01389 -0.03033 0.00230 83 3PY 0.00614 -0.01316 0.00141 0.04081 -0.00255 84 3PZ -0.02744 -0.02190 0.01443 -0.00686 0.00114 85 4XX -0.00276 -0.00122 0.00110 -0.00081 0.00032 86 4YY -0.00273 -0.00147 0.00401 -0.00098 -0.00013 87 4ZZ 0.00742 0.00342 -0.00304 -0.00196 0.00004 88 4XY -0.00166 0.00455 -0.00009 -0.00309 0.00018 89 4XZ -0.00087 -0.00566 0.00035 0.00215 -0.00011 90 4YZ -0.01109 -0.00075 -0.00047 -0.00398 0.00054 91 7 H 1S 0.11144 -0.00113 0.08561 -0.00499 -0.00863 92 2S 0.02926 -0.01036 0.07515 0.00746 -0.00609 93 8 H 1S -0.00944 0.02664 -0.01174 0.00534 0.00871 94 2S -0.00028 0.04671 -0.01521 -0.00595 0.00753 95 9 H 1S -0.00640 -0.01980 0.00875 -0.01331 -0.00019 96 2S -0.00176 -0.02449 0.00054 -0.01442 -0.00023 97 10 H 1S 0.00667 0.00962 0.01037 -0.00645 0.00013 98 2S 0.01836 0.02065 0.00291 -0.01787 0.00014 99 11 H 1S 0.03847 -0.00135 -0.00599 0.02947 -0.00010 100 2S 0.04495 -0.00667 -0.01492 0.04556 -0.00104 101 12 H 1S -0.05225 0.00410 0.00756 -0.02132 0.00256 102 2S -0.05281 0.00719 0.00793 -0.04074 0.00437 103 13 C 1S 0.00465 -0.00445 0.00241 0.00789 -0.00147 104 2S 0.00013 0.01191 -0.00643 -0.01309 0.00270 105 2PX -0.01960 -0.08527 0.02020 0.05761 -0.00417 106 2PY 0.00443 0.03095 -0.00371 -0.03337 0.00306 107 2PZ 0.05262 0.08027 -0.02777 -0.05270 0.00435 108 3S 0.02081 0.03935 -0.02127 -0.02868 0.00388 109 3PX -0.00686 -0.05271 0.01286 0.04391 -0.00379 110 3PY 0.00343 0.03206 -0.00175 -0.02538 0.00210 111 3PZ 0.02620 0.04866 -0.01590 -0.02769 0.00240 112 4XX 0.00844 0.00391 -0.00326 -0.00473 -0.00014 113 4YY -0.00228 -0.00161 0.00115 0.00182 -0.00010 114 4ZZ -0.00502 -0.00165 0.00237 0.00234 0.00010 115 4XY -0.00041 -0.00180 -0.00177 0.00140 0.00007 116 4XZ -0.00480 -0.00515 0.00206 0.00283 0.00012 117 4YZ 0.00129 0.00195 0.00070 0.00063 -0.00008 118 14 C 1S 0.00088 0.00515 -0.00003 -0.00375 0.00013 119 2S -0.00693 -0.01201 0.00267 0.00821 -0.00023 120 2PX -0.00892 0.01395 0.01663 -0.00036 -0.00089 121 2PY -0.01039 -0.02167 0.00087 0.02607 -0.00136 122 2PZ -0.00904 -0.02685 -0.01146 -0.00236 0.00127 123 3S -0.01390 -0.01414 0.00524 0.00610 -0.00021 124 3PX -0.00086 0.01419 0.00825 -0.00678 -0.00025 125 3PY -0.00873 0.00465 0.00522 0.00576 -0.00029 126 3PZ -0.00608 -0.01210 -0.00629 -0.00818 0.00133 127 4XX 0.00020 -0.00078 -0.00082 -0.00068 -0.00001 128 4YY 0.00080 0.00016 -0.00026 0.00013 0.00003 129 4ZZ -0.00051 0.00043 0.00107 0.00024 -0.00001 130 4XY -0.00092 -0.00450 0.00111 0.00313 -0.00022 131 4XZ -0.00075 0.00240 0.00101 -0.00158 0.00010 132 4YZ 0.00284 0.00484 -0.00151 -0.00306 0.00020 133 15 H 1S -0.03414 -0.02688 0.01212 0.01106 0.00040 134 2S -0.04283 -0.04767 0.01768 0.02894 -0.00098 135 16 H 1S 0.01032 0.02519 0.00325 -0.01108 0.00037 136 2S 0.01208 0.04049 0.00187 -0.02232 0.00137 137 17 H 1S -0.04227 -0.00533 0.00096 0.01672 -0.00302 138 2S -0.04765 -0.02074 0.00557 0.03517 -0.00457 139 18 H 1S 0.01522 -0.00178 0.00420 -0.00775 0.00155 140 2S 0.01528 0.00739 0.00108 -0.01747 0.00254 141 19 C 1S -0.00293 -0.00108 0.00079 0.00189 0.00002 142 2S 0.00252 0.00181 0.00083 -0.00615 0.00012 143 2PX -0.01160 -0.00395 0.00175 0.01306 0.00037 144 2PY 0.00293 0.00229 0.00472 -0.00494 -0.00018 145 2PZ 0.00624 -0.00501 -0.00609 0.00421 -0.00038 146 3S 0.00580 0.00822 -0.00204 -0.01171 0.00046 147 3PX 0.00091 -0.00202 -0.00177 0.00396 -0.00027 148 3PY -0.00510 0.00605 0.00217 -0.00393 0.00034 149 3PZ -0.01103 -0.01183 0.00602 0.01127 -0.00022 150 4XX -0.00400 -0.00189 0.00228 0.00194 0.00017 151 4YY -0.00133 0.00007 0.00050 0.00104 -0.00005 152 4ZZ 0.00530 0.00168 -0.00291 -0.00261 -0.00013 153 4XY 0.00143 0.00227 -0.00095 -0.00129 -0.00004 154 4XZ 0.00097 -0.00012 -0.00009 -0.00075 -0.00004 155 4YZ -0.00411 -0.00213 0.00114 0.00188 0.00013 156 20 O 1S -0.00185 0.00098 0.00407 -0.00554 0.00019 157 2S 0.00865 -0.00388 -0.01013 0.01133 -0.00027 158 2PX 0.06578 0.05416 -0.03196 -0.03900 -0.00351 159 2PY -0.03192 0.00453 -0.00287 0.02321 0.00035 160 2PZ -0.11623 -0.04673 0.05763 0.05406 0.00280 161 3S -0.00573 -0.01198 -0.00819 0.01859 -0.00086 162 3PX 0.05528 0.04345 -0.02679 -0.02991 -0.00207 163 3PY -0.01989 0.00350 -0.00228 0.01619 0.00011 164 3PZ -0.08567 -0.04291 0.04332 0.04690 0.00165 165 4XX -0.00044 0.00236 -0.00014 -0.00102 0.00030 166 4YY 0.00237 -0.00094 0.00035 -0.00102 -0.00009 167 4ZZ 0.00035 -0.00153 -0.00016 0.00100 -0.00014 168 4XY -0.00239 -0.00264 0.00120 0.00155 0.00013 169 4XZ 0.00020 -0.00146 -0.00030 0.00043 -0.00005 170 4YZ 0.00428 0.00099 -0.00179 -0.00137 -0.00018 171 21 O 1S 0.00555 -0.00061 -0.00262 0.00002 -0.00011 172 2S -0.01368 0.00427 0.00616 -0.00354 0.00043 173 2PX 0.01156 -0.01126 -0.01529 0.00759 -0.00040 174 2PY -0.00956 0.00748 -0.00015 -0.00941 0.00048 175 2PZ -0.00809 -0.00223 0.01351 0.01466 -0.00061 176 3S -0.01679 -0.00316 0.00700 0.01186 -0.00023 177 3PX 0.00392 -0.00952 -0.00951 0.00277 0.00001 178 3PY -0.00744 0.00316 0.00012 -0.00460 0.00030 179 3PZ -0.00713 0.00050 0.01250 0.01008 -0.00057 180 4XX -0.00102 -0.00050 0.00018 -0.00006 0.00009 181 4YY -0.00018 0.00094 0.00004 -0.00146 0.00005 182 4ZZ 0.00121 0.00192 -0.00049 -0.00113 0.00002 183 4XY 0.00064 0.00023 -0.00058 -0.00029 0.00002 184 4XZ -0.00004 0.00069 0.00013 -0.00025 0.00000 185 4YZ -0.00005 0.00067 0.00020 -0.00027 0.00004 186 22 H 1S -0.01775 -0.00711 0.00902 0.01072 0.00060 187 2S -0.03044 -0.01452 0.01643 0.01943 0.00072 188 23 H 1S 0.01984 0.00483 -0.01175 -0.00915 -0.00042 189 2S 0.03549 0.01505 -0.02199 -0.01786 -0.00049 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00082 0.00135 13 4XY 0.00010 -0.00014 0.00037 14 4XZ -0.00027 -0.00008 0.00001 0.00092 15 4YZ -0.00003 -0.00016 0.00021 0.00011 0.00070 16 2 C 1S 0.00157 -0.00095 -0.00251 -0.00444 -0.00253 17 2S -0.00349 0.00075 0.00484 0.00829 0.00489 18 2PX -0.00285 0.00234 0.00396 0.00463 0.00603 19 2PY -0.00923 0.00251 -0.00366 0.00549 -0.00265 20 2PZ -0.00281 -0.01058 0.00546 0.00259 0.00364 21 3S -0.00701 0.00181 0.00456 0.01044 0.00566 22 3PX -0.00216 0.00182 0.00188 0.00188 0.00342 23 3PY -0.00336 0.00063 -0.00171 0.00328 -0.00084 24 3PZ -0.00194 -0.00403 0.00257 0.00080 0.00174 25 4XX -0.00031 -0.00046 -0.00022 0.00008 -0.00002 26 4YY 0.00086 -0.00035 0.00014 -0.00026 0.00013 27 4ZZ -0.00036 0.00078 -0.00012 0.00003 -0.00035 28 4XY 0.00026 -0.00009 0.00014 0.00006 0.00019 29 4XZ -0.00015 -0.00012 0.00020 0.00017 0.00008 30 4YZ 0.00018 -0.00053 0.00022 -0.00002 0.00009 31 3 C 1S -0.00148 0.00049 -0.00078 -0.00009 -0.00077 32 2S 0.00327 -0.00117 0.00140 0.00018 0.00147 33 2PX 0.00084 -0.00145 0.00051 0.00131 0.00071 34 2PY 0.00797 -0.00239 0.00567 -0.00181 0.00483 35 2PZ 0.00091 -0.00036 0.00055 0.00129 0.00048 36 3S 0.00635 -0.00250 0.00176 0.00105 0.00149 37 3PX -0.00009 -0.00035 0.00020 0.00049 0.00030 38 3PY 0.00557 -0.00160 0.00252 -0.00248 0.00205 39 3PZ 0.00047 0.00014 0.00039 0.00059 0.00003 40 4XX -0.00010 0.00013 -0.00020 -0.00012 -0.00011 41 4YY 0.00007 -0.00006 0.00027 0.00026 0.00021 42 4ZZ -0.00022 0.00004 -0.00014 -0.00002 -0.00014 43 4XY -0.00017 0.00015 0.00007 0.00010 0.00016 44 4XZ 0.00006 -0.00005 0.00001 0.00007 0.00001 45 4YZ -0.00013 -0.00027 0.00011 0.00002 0.00009 46 4 C 1S -0.00100 -0.00043 0.00023 0.00005 -0.00042 47 2S 0.00091 -0.00020 -0.00047 0.00043 0.00064 48 2PX 0.00137 0.00055 0.00011 -0.00146 0.00091 49 2PY 0.00154 -0.00065 -0.00086 -0.00003 0.00071 50 2PZ -0.00147 -0.00019 0.00089 0.00088 0.00217 51 3S 0.00078 0.00028 -0.00063 -0.00001 0.00200 52 3PX 0.00124 0.00066 0.00058 -0.00121 0.00051 53 3PY -0.00036 -0.00042 -0.00058 0.00015 0.00080 54 3PZ -0.00111 0.00004 0.00072 0.00152 0.00184 55 4XX -0.00004 0.00011 -0.00008 -0.00005 -0.00003 56 4YY 0.00029 -0.00014 0.00012 0.00003 -0.00011 57 4ZZ -0.00014 0.00006 -0.00001 -0.00015 0.00007 58 4XY -0.00012 0.00001 -0.00019 0.00010 -0.00008 59 4XZ 0.00002 -0.00015 -0.00010 0.00052 -0.00004 60 4YZ 0.00011 -0.00007 -0.00008 0.00005 -0.00021 61 5 C 1S -0.00187 0.00094 0.00015 0.00030 0.00127 62 2S 0.00427 -0.00210 -0.00043 -0.00041 -0.00236 63 2PX 0.00042 -0.00267 -0.00262 0.00981 0.00011 64 2PY 0.00937 -0.00310 -0.00103 -0.00003 -0.00729 65 2PZ -0.00167 0.00144 0.00130 -0.00335 0.00080 66 3S 0.00662 -0.00240 -0.00051 -0.00278 -0.00375 67 3PX 0.00079 -0.00205 -0.00147 0.00743 0.00000 68 3PY 0.00498 -0.00131 -0.00025 -0.00020 -0.00249 69 3PZ -0.00023 0.00005 0.00072 -0.00208 0.00167 70 4XX -0.00016 0.00001 0.00003 0.00004 0.00020 71 4YY -0.00006 0.00022 -0.00004 0.00007 -0.00036 72 4ZZ -0.00026 0.00007 -0.00001 -0.00002 0.00030 73 4XY 0.00002 -0.00021 -0.00020 0.00050 0.00007 74 4XZ -0.00009 -0.00002 0.00005 0.00008 0.00004 75 4YZ 0.00018 0.00004 0.00011 -0.00006 0.00032 76 6 C 1S 0.00153 -0.00488 0.00080 -0.00093 0.00445 77 2S -0.00318 0.00856 -0.00159 0.00166 -0.00883 78 2PX 0.00023 -0.00446 -0.00483 0.01216 0.00295 79 2PY -0.01190 0.00931 0.00025 0.00082 0.00326 80 2PZ 0.00211 0.00180 0.00278 -0.00148 0.01020 81 3S -0.00606 0.00922 -0.00138 0.00061 -0.00574 82 3PX 0.00028 -0.00361 -0.00311 0.00880 0.00059 83 3PY -0.00265 0.00408 -0.00034 -0.00088 -0.00022 84 3PZ 0.00111 0.00108 0.00132 -0.00187 0.00216 85 4XX 0.00002 -0.00026 0.00010 -0.00004 0.00039 86 4YY 0.00092 -0.00046 0.00002 -0.00016 -0.00004 87 4ZZ -0.00075 0.00024 0.00001 0.00028 0.00029 88 4XY -0.00012 0.00020 0.00002 -0.00031 0.00012 89 4XZ -0.00034 0.00034 0.00023 0.00019 0.00006 90 4YZ -0.00037 0.00034 -0.00004 0.00029 0.00037 91 7 H 1S 0.01677 -0.01022 0.00140 -0.00130 0.00008 92 2S 0.01584 -0.00819 0.00087 -0.00258 -0.00019 93 8 H 1S -0.00254 -0.00278 -0.00087 0.00182 -0.00146 94 2S -0.00197 -0.00273 -0.00215 -0.00115 -0.00172 95 9 H 1S -0.00102 0.00142 -0.00089 -0.00020 -0.00056 96 2S -0.00211 0.00245 -0.00107 -0.00127 -0.00038 97 10 H 1S 0.00057 -0.00019 0.00066 0.00006 -0.00034 98 2S 0.00098 -0.00101 0.00087 0.00022 -0.00046 99 11 H 1S -0.00255 0.00067 0.00013 -0.00008 0.00105 100 2S -0.00367 0.00178 0.00005 -0.00024 0.00033 101 12 H 1S -0.00518 0.00640 0.00009 0.00310 0.00400 102 2S -0.00500 0.00363 0.00074 0.00292 0.00624 103 13 C 1S 0.00028 -0.00039 0.00028 0.00129 -0.00045 104 2S -0.00160 -0.00002 -0.00111 -0.00333 0.00099 105 2PX 0.00229 -0.00049 0.00251 0.00620 -0.00224 106 2PY -0.00251 0.00087 0.00079 -0.00364 -0.00017 107 2PZ -0.00133 -0.00189 -0.00218 -0.00209 0.00189 108 3S -0.00344 0.00009 -0.00163 -0.00495 0.00085 109 3PX 0.00237 -0.00058 0.00121 0.00421 -0.00214 110 3PY -0.00017 -0.00059 -0.00011 -0.00240 0.00065 111 3PZ -0.00107 -0.00055 -0.00148 -0.00235 0.00052 112 4XX -0.00005 -0.00014 0.00006 0.00030 0.00009 113 4YY 0.00021 0.00000 -0.00001 -0.00006 0.00001 114 4ZZ -0.00002 0.00011 0.00003 0.00002 -0.00014 115 4XY -0.00014 0.00012 0.00001 -0.00021 -0.00001 116 4XZ -0.00002 0.00012 0.00014 -0.00018 -0.00003 117 4YZ 0.00014 -0.00021 0.00001 0.00042 -0.00004 118 14 C 1S -0.00026 -0.00010 0.00035 0.00072 -0.00031 119 2S 0.00066 0.00039 -0.00041 -0.00135 0.00049 120 2PX 0.00042 -0.00158 0.00125 0.00592 -0.00114 121 2PY 0.00141 -0.00106 -0.00111 0.00190 0.00036 122 2PZ -0.00033 0.00162 -0.00073 -0.00550 0.00094 123 3S 0.00206 0.00039 -0.00068 -0.00322 0.00119 124 3PX 0.00036 -0.00172 0.00043 0.00479 -0.00038 125 3PY 0.00121 -0.00125 -0.00039 0.00211 0.00015 126 3PZ -0.00046 0.00099 -0.00051 -0.00336 0.00081 127 4XX -0.00005 0.00005 0.00006 -0.00014 0.00002 128 4YY -0.00001 -0.00004 -0.00005 -0.00004 0.00004 129 4ZZ 0.00001 -0.00003 0.00007 0.00028 -0.00009 130 4XY 0.00014 -0.00002 0.00008 0.00023 -0.00009 131 4XZ -0.00005 0.00003 0.00008 -0.00001 0.00000 132 4YZ -0.00011 -0.00006 -0.00010 -0.00014 0.00008 133 15 H 1S -0.00107 0.00181 0.00062 -0.00261 -0.00056 134 2S -0.00030 0.00229 0.00081 -0.00135 -0.00131 135 16 H 1S -0.00031 -0.00037 0.00026 0.00112 -0.00018 136 2S -0.00072 -0.00100 0.00005 0.00219 -0.00011 137 17 H 1S -0.00255 0.00843 -0.00190 0.00275 -0.00114 138 2S -0.00186 0.00854 -0.00226 -0.00057 -0.00289 139 18 H 1S -0.00151 -0.00038 -0.00080 0.00000 -0.00059 140 2S -0.00249 -0.00043 -0.00060 -0.00034 -0.00061 141 19 C 1S 0.00013 -0.00009 0.00000 0.00031 0.00001 142 2S -0.00019 0.00038 0.00017 -0.00096 0.00003 143 2PX 0.00001 -0.00031 -0.00016 0.00064 -0.00011 144 2PY 0.00013 0.00006 -0.00025 -0.00026 0.00011 145 2PZ 0.00013 -0.00008 0.00029 0.00017 -0.00016 146 3S -0.00025 0.00053 0.00005 -0.00223 0.00015 147 3PX -0.00006 0.00015 0.00009 -0.00060 -0.00008 148 3PY -0.00013 0.00009 -0.00014 -0.00032 0.00010 149 3PZ 0.00025 0.00016 0.00053 0.00012 -0.00038 150 4XX 0.00001 -0.00002 0.00004 0.00016 -0.00005 151 4YY 0.00004 0.00002 -0.00005 0.00002 0.00000 152 4ZZ -0.00004 -0.00003 -0.00001 -0.00007 0.00002 153 4XY 0.00001 -0.00002 0.00001 0.00008 -0.00001 154 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00001 155 4YZ -0.00003 0.00005 0.00002 -0.00015 0.00000 156 20 O 1S 0.00029 0.00015 -0.00008 -0.00020 0.00011 157 2S -0.00065 -0.00035 0.00028 0.00037 -0.00029 158 2PX 0.00069 -0.00008 -0.00129 0.00018 0.00049 159 2PY -0.00009 0.00005 -0.00019 -0.00022 -0.00027 160 2PZ 0.00064 0.00108 0.00014 -0.00127 -0.00030 161 3S -0.00060 0.00031 0.00065 0.00108 0.00038 162 3PX 0.00029 -0.00044 -0.00102 -0.00009 0.00020 163 3PY 0.00001 -0.00008 -0.00029 0.00017 -0.00031 164 3PZ 0.00074 0.00054 0.00034 -0.00021 -0.00059 165 4XX -0.00012 -0.00004 -0.00008 -0.00022 0.00002 166 4YY 0.00006 -0.00002 0.00003 -0.00004 -0.00003 167 4ZZ 0.00001 0.00001 0.00003 0.00005 -0.00009 168 4XY -0.00001 -0.00002 0.00003 0.00006 0.00001 169 4XZ -0.00004 0.00004 0.00006 -0.00005 -0.00001 170 4YZ 0.00004 -0.00008 0.00000 0.00018 0.00000 171 21 O 1S -0.00010 -0.00013 -0.00006 0.00004 0.00001 172 2S 0.00016 0.00027 0.00016 -0.00014 0.00006 173 2PX -0.00023 -0.00004 -0.00109 -0.00212 0.00051 174 2PY -0.00062 0.00040 0.00054 -0.00091 -0.00004 175 2PZ 0.00117 -0.00028 0.00043 0.00320 -0.00060 176 3S 0.00010 0.00061 0.00021 -0.00047 -0.00023 177 3PX -0.00017 0.00009 -0.00079 -0.00185 0.00050 178 3PY -0.00059 0.00051 0.00051 -0.00103 -0.00006 179 3PZ 0.00095 -0.00045 0.00041 0.00319 -0.00054 180 4XX 0.00000 0.00005 -0.00002 -0.00014 0.00002 181 4YY -0.00002 0.00001 0.00003 -0.00007 0.00002 182 4ZZ -0.00001 -0.00008 -0.00002 0.00015 -0.00001 183 4XY -0.00005 0.00002 -0.00002 -0.00012 0.00002 184 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00003 0.00001 0.00000 -0.00001 186 22 H 1S 0.00002 -0.00008 0.00012 0.00061 -0.00018 187 2S 0.00030 -0.00036 0.00023 0.00209 -0.00038 188 23 H 1S -0.00016 0.00001 0.00004 -0.00052 0.00010 189 2S -0.00040 -0.00045 -0.00057 0.00043 0.00050 16 17 18 19 20 16 2 C 1S 2.05100 17 2S -0.05375 0.30692 18 2PX 0.00240 -0.00245 0.39798 19 2PY -0.00194 0.00072 -0.00339 0.38096 20 2PZ 0.00105 0.00015 -0.00905 -0.00412 0.40076 21 3S -0.18776 0.28447 0.02676 -0.00508 0.02580 22 3PX -0.00086 -0.00375 0.18355 -0.00202 -0.00082 23 3PY 0.00039 0.00334 -0.00714 0.17533 0.00061 24 3PZ 0.00065 -0.00405 0.00128 -0.00167 0.17816 25 4XX -0.01705 -0.00185 -0.01252 0.00847 0.01239 26 4YY -0.01550 -0.00528 0.00117 -0.01531 0.00025 27 4ZZ -0.01728 -0.00136 0.00769 0.01007 -0.01554 28 4XY 0.00105 -0.00202 0.01341 -0.00045 -0.00111 29 4XZ 0.00094 -0.00229 0.01310 -0.00059 0.00699 30 4YZ 0.00104 -0.00194 -0.00125 -0.00057 0.01446 31 3 C 1S 0.01017 -0.01968 -0.00362 0.06208 -0.00220 32 2S -0.01967 0.03104 0.00762 -0.12803 0.00455 33 2PX -0.00337 0.00713 0.00292 -0.00100 0.00602 34 2PY -0.06210 0.12807 0.00228 -0.31525 -0.00094 35 2PZ -0.00205 0.00422 0.00604 0.00177 0.00494 36 3S 0.00589 0.01226 0.01009 -0.12434 0.00542 37 3PX -0.00172 0.00607 -0.00810 0.00091 0.00007 38 3PY -0.01334 0.04041 -0.01435 -0.14777 -0.00965 39 3PZ -0.00164 0.00460 -0.00153 0.00451 -0.00494 40 4XX 0.00214 -0.00499 -0.00010 0.00754 -0.00087 41 4YY -0.00694 0.01198 -0.00039 -0.00838 0.00007 42 4ZZ 0.00197 -0.00482 -0.00091 0.00769 -0.00014 43 4XY 0.00030 -0.00035 0.01102 0.00010 -0.00061 44 4XZ -0.00007 0.00025 -0.00046 0.00081 -0.00022 45 4YZ 0.00019 -0.00019 -0.00063 -0.00008 0.01104 46 4 C 1S -0.00188 0.00479 0.00243 -0.00961 0.00293 47 2S 0.00435 -0.00901 -0.01121 0.02522 -0.00860 48 2PX -0.00272 0.01179 0.01512 -0.02803 0.00907 49 2PY 0.00957 -0.01823 -0.00616 0.03488 -0.00565 50 2PZ -0.00496 0.01199 0.01148 -0.01525 0.01042 51 3S 0.00214 -0.00817 0.01144 0.02662 -0.01340 52 3PX -0.00031 0.00412 0.01403 -0.01660 0.00808 53 3PY 0.00379 -0.00930 0.02026 0.01279 0.01098 54 3PZ -0.00501 0.00992 0.02702 -0.01794 0.00724 55 4XX 0.00051 -0.00110 -0.00069 0.00267 -0.00119 56 4YY -0.00147 0.00325 0.00087 -0.00791 0.00092 57 4ZZ 0.00049 -0.00117 -0.00146 0.00237 -0.00037 58 4XY 0.00079 -0.00142 -0.00054 0.00572 -0.00057 59 4XZ -0.00010 0.00020 0.00130 0.00178 0.00130 60 4YZ 0.00077 -0.00148 -0.00072 0.00484 -0.00048 61 5 C 1S -0.00249 0.00453 0.00549 -0.00386 0.00490 62 2S 0.00472 -0.00800 -0.00805 0.00884 -0.00913 63 2PX -0.00748 0.01941 0.02215 0.01197 0.02581 64 2PY 0.00272 -0.00516 -0.01412 -0.01076 -0.01514 65 2PZ -0.00319 0.00419 0.00003 -0.02603 -0.00173 66 3S 0.01162 -0.02248 -0.06320 0.01743 -0.04071 67 3PX -0.00606 0.01499 0.02834 0.01291 0.02058 68 3PY 0.00267 -0.00495 -0.01149 -0.00711 -0.02325 69 3PZ -0.00144 0.00238 0.01774 -0.01499 0.00063 70 4XX -0.00033 0.00058 0.00042 -0.00003 0.00070 71 4YY -0.00017 0.00034 -0.00015 -0.00172 -0.00074 72 4ZZ 0.00007 -0.00013 0.00028 0.00136 0.00028 73 4XY -0.00021 0.00049 -0.00085 0.00105 0.00065 74 4XZ -0.00015 0.00022 -0.00008 0.00023 0.00056 75 4YZ -0.00014 0.00068 0.00109 0.00016 0.00106 76 6 C 1S -0.00302 0.00598 0.00643 0.00130 0.01255 77 2S 0.00555 -0.01488 -0.01680 -0.00343 -0.03247 78 2PX -0.00799 0.01896 -0.01257 0.00540 0.01894 79 2PY 0.00209 -0.00643 -0.00221 0.00363 -0.01260 80 2PZ -0.00992 0.02599 0.03754 0.00503 0.03965 81 3S 0.00564 -0.01010 0.00924 0.00907 -0.03355 82 3PX -0.00736 0.01557 -0.01507 0.00639 0.01947 83 3PY 0.00493 -0.01099 -0.01812 0.00464 -0.03861 84 3PZ -0.00442 0.00695 -0.00189 -0.00635 0.01643 85 4XX -0.00078 0.00116 0.00024 0.00061 0.00235 86 4YY 0.00063 -0.00138 -0.00253 -0.00102 -0.00283 87 4ZZ -0.00117 0.00184 0.00504 0.00142 0.00447 88 4XY 0.00036 -0.00064 -0.00159 -0.00166 -0.00138 89 4XZ -0.00099 0.00223 0.00471 0.00163 0.00488 90 4YZ -0.00080 0.00177 0.00287 0.00193 0.00255 91 7 H 1S 0.01136 -0.02241 -0.02508 -0.03044 -0.02050 92 2S 0.01374 -0.02486 -0.05055 -0.05660 -0.03952 93 8 H 1S -0.05303 0.10287 -0.24065 0.08108 0.08199 94 2S -0.00670 0.02160 -0.21555 0.06659 0.07402 95 9 H 1S 0.00847 -0.02064 0.02188 0.02702 -0.00919 96 2S 0.01107 -0.02341 0.03110 0.05134 -0.02193 97 10 H 1S -0.00761 0.01488 0.00399 -0.03606 0.00318 98 2S -0.00942 0.01896 0.01598 -0.05890 0.01367 99 11 H 1S -0.00072 0.00105 0.00221 -0.00131 0.00114 100 2S 0.00002 -0.00116 -0.00296 -0.00139 -0.00537 101 12 H 1S -0.00646 0.01460 0.02335 0.01028 0.02296 102 2S -0.00844 0.02028 0.04386 0.01550 0.04802 103 13 C 1S -0.00271 0.00397 0.00941 0.00139 -0.00365 104 2S 0.00487 -0.00811 -0.01999 -0.00325 0.00612 105 2PX -0.00745 0.02103 0.03127 0.00184 -0.00354 106 2PY 0.00400 -0.00834 -0.01489 -0.00352 0.00675 107 2PZ 0.00158 -0.00338 -0.01234 0.00394 -0.00907 108 3S 0.00912 -0.02015 -0.04572 -0.00878 0.02925 109 3PX -0.00569 0.00706 0.01037 -0.00279 -0.00011 110 3PY 0.00395 -0.00833 -0.02443 -0.00325 0.00653 111 3PZ 0.00104 -0.01020 -0.02383 0.00400 -0.00736 112 4XX -0.00112 0.00172 0.00415 0.00017 -0.00044 113 4YY 0.00000 -0.00057 -0.00078 -0.00028 -0.00047 114 4ZZ -0.00010 -0.00028 -0.00087 -0.00055 0.00031 115 4XY 0.00017 -0.00028 -0.00053 0.00024 -0.00040 116 4XZ -0.00016 0.00039 0.00028 0.00027 -0.00078 117 4YZ -0.00071 0.00116 0.00158 -0.00032 -0.00039 118 14 C 1S -0.00142 0.00293 0.00297 -0.00194 0.00317 119 2S 0.00242 -0.00519 -0.00485 0.00278 -0.00400 120 2PX -0.00914 0.01787 0.02053 -0.00821 0.01261 121 2PY -0.00138 0.00306 0.00102 -0.00064 0.00112 122 2PZ 0.00694 -0.01430 -0.01499 0.00632 -0.01245 123 3S 0.00642 -0.01112 -0.01609 0.00933 -0.02482 124 3PX -0.00707 0.01729 0.01946 -0.00384 0.01255 125 3PY -0.00164 0.00344 -0.00257 0.00127 0.00212 126 3PZ 0.00563 -0.00747 -0.00931 0.01055 -0.00774 127 4XX -0.00011 0.00018 0.00066 -0.00015 -0.00025 128 4YY 0.00001 0.00016 -0.00049 -0.00041 0.00037 129 4ZZ -0.00045 0.00082 0.00087 -0.00014 0.00102 130 4XY -0.00010 0.00060 0.00113 0.00036 -0.00010 131 4XZ -0.00024 0.00028 0.00019 -0.00039 0.00010 132 4YZ 0.00026 -0.00050 -0.00109 0.00037 -0.00017 133 15 H 1S 0.00389 -0.00808 -0.01118 -0.00194 0.00496 134 2S 0.00018 -0.00363 0.00153 0.00466 -0.01239 135 16 H 1S -0.00098 0.00228 0.00075 0.00088 0.00431 136 2S -0.00254 0.00564 0.00020 0.00310 0.01163 137 17 H 1S -0.05252 0.10175 0.04606 0.09049 -0.24824 138 2S -0.00591 0.02075 0.04590 0.07730 -0.22870 139 18 H 1S 0.00772 -0.01965 -0.00702 0.02939 0.02135 140 2S 0.00873 -0.01972 -0.01861 0.05377 0.03571 141 19 C 1S -0.00052 0.00073 0.00122 0.00086 0.00021 142 2S 0.00118 -0.00240 -0.00348 -0.00147 -0.00030 143 2PX -0.00159 0.00275 0.00353 0.00151 0.00031 144 2PY 0.00138 -0.00183 -0.00507 -0.00185 0.00207 145 2PZ -0.00062 0.00123 0.00347 0.00050 -0.00295 146 3S 0.00302 -0.00569 -0.00941 -0.00554 -0.00353 147 3PX 0.00035 -0.00121 0.00018 0.00084 -0.00434 148 3PY 0.00054 -0.00126 -0.00449 -0.00120 0.00231 149 3PZ -0.00102 0.00182 0.00529 -0.00039 -0.00130 150 4XX -0.00039 0.00084 0.00105 0.00014 0.00043 151 4YY 0.00009 -0.00030 -0.00034 -0.00004 0.00031 152 4ZZ 0.00019 -0.00037 -0.00068 0.00005 -0.00073 153 4XY -0.00009 -0.00009 -0.00042 -0.00019 0.00019 154 4XZ -0.00001 0.00014 0.00024 -0.00018 -0.00017 155 4YZ -0.00001 -0.00022 0.00016 0.00018 0.00002 156 20 O 1S 0.00060 -0.00179 -0.00411 -0.00108 0.00093 157 2S -0.00169 0.00340 0.00717 0.00243 -0.00066 158 2PX 0.00385 -0.01181 -0.02040 -0.00275 -0.00023 159 2PY -0.00147 -0.00273 0.00012 0.00173 0.00225 160 2PZ -0.00099 -0.00024 0.00687 -0.00109 0.00883 161 3S -0.00187 0.01276 0.03428 0.00671 -0.01099 162 3PX 0.00246 -0.01050 -0.02087 -0.00145 0.00186 163 3PY -0.00120 -0.00220 -0.00235 0.00028 0.00269 164 3PZ -0.00160 0.00100 0.00454 -0.00146 0.00843 165 4XX 0.00011 -0.00080 -0.00195 -0.00008 0.00082 166 4YY -0.00016 -0.00037 -0.00072 -0.00016 0.00036 167 4ZZ -0.00028 -0.00043 -0.00056 0.00011 0.00074 168 4XY -0.00012 0.00077 0.00117 0.00033 -0.00008 169 4XZ 0.00009 0.00011 0.00046 0.00008 0.00003 170 4YZ -0.00006 0.00038 0.00031 -0.00002 -0.00038 171 21 O 1S 0.00007 0.00046 0.00022 0.00032 -0.00051 172 2S -0.00013 -0.00090 -0.00098 -0.00015 0.00090 173 2PX 0.00428 -0.00751 -0.00825 0.00525 -0.00638 174 2PY -0.00033 -0.00176 -0.00031 -0.00188 0.00114 175 2PZ -0.00386 0.00768 0.00776 -0.00262 0.00708 176 3S -0.00006 -0.00453 -0.00331 -0.00397 0.00362 177 3PX 0.00349 -0.00532 -0.00579 0.00620 -0.00630 178 3PY 0.00001 -0.00192 0.00080 -0.00116 0.00052 179 3PZ -0.00423 0.00864 0.00917 -0.00254 0.00670 180 4XX 0.00021 -0.00033 -0.00047 0.00045 -0.00039 181 4YY 0.00004 0.00006 -0.00008 0.00007 -0.00021 182 4ZZ -0.00007 0.00036 0.00008 0.00030 0.00009 183 4XY 0.00016 -0.00025 -0.00033 0.00009 -0.00018 184 4XZ 0.00000 -0.00003 0.00003 -0.00006 -0.00005 185 4YZ -0.00001 0.00000 -0.00016 0.00002 0.00013 186 22 H 1S -0.00163 0.00329 0.00441 0.00023 0.00216 187 2S -0.00373 0.00778 0.01081 0.00095 0.00650 188 23 H 1S 0.00095 -0.00167 -0.00220 0.00015 -0.00344 189 2S 0.00071 -0.00096 -0.00357 0.00352 -0.00058 21 22 23 24 25 21 3S 0.31893 22 3PX 0.01464 0.08802 23 3PY -0.00345 -0.00309 0.08801 24 3PZ 0.01316 0.00391 0.00032 0.08261 25 4XX 0.00002 -0.00582 0.00336 0.00497 0.00158 26 4YY -0.00490 0.00067 -0.00597 0.00025 -0.00038 27 4ZZ -0.00112 0.00333 0.00422 -0.00651 -0.00064 28 4XY -0.00176 0.00629 -0.00076 -0.00031 -0.00046 29 4XZ -0.00094 0.00583 -0.00072 0.00316 -0.00019 30 4YZ -0.00169 -0.00048 -0.00026 0.00660 0.00041 31 3 C 1S 0.00591 -0.00176 0.01332 -0.00168 0.00214 32 2S 0.01220 0.00619 -0.04034 0.00471 -0.00499 33 2PX 0.00947 -0.00826 0.01495 -0.00167 0.00001 34 2PY 0.12438 -0.00033 -0.14766 -0.00416 -0.00754 35 2PZ 0.00526 0.00016 0.01002 -0.00490 -0.00085 36 3S -0.01457 0.00587 -0.02690 0.00508 -0.00737 37 3PX 0.00582 -0.00848 0.00768 -0.00216 0.00025 38 3PY 0.02705 -0.00740 -0.06738 -0.00648 -0.00374 39 3PZ 0.00507 -0.00210 0.00665 -0.00489 -0.00069 40 4XX -0.00732 0.00020 0.00374 -0.00069 0.00007 41 4YY 0.01354 -0.00049 -0.00466 -0.00018 -0.00011 42 4ZZ -0.00385 -0.00031 0.00355 0.00046 0.00030 43 4XY -0.00037 0.00549 -0.00012 0.00001 -0.00036 44 4XZ 0.00020 -0.00056 0.00110 -0.00041 0.00000 45 4YZ -0.00060 -0.00007 0.00023 0.00510 0.00036 46 4 C 1S -0.00277 -0.00085 -0.00626 -0.00002 0.00018 47 2S -0.01154 -0.00513 0.02045 -0.00625 -0.00047 48 2PX -0.02382 0.01058 -0.01503 0.00150 -0.00286 49 2PY -0.08231 -0.00180 0.05280 -0.00812 -0.00106 50 2PZ 0.03801 0.01456 -0.01590 0.01121 0.00176 51 3S -0.01561 0.00845 0.01895 -0.00923 -0.00076 52 3PX -0.02720 0.00856 -0.00313 0.00194 -0.00332 53 3PY -0.03047 0.01054 0.01616 0.00186 0.00022 54 3PZ 0.03622 0.01739 -0.01165 0.00758 0.00030 55 4XX -0.00305 -0.00017 0.00182 -0.00063 -0.00002 56 4YY 0.00633 -0.00007 -0.00554 0.00048 -0.00010 57 4ZZ -0.00251 -0.00036 0.00159 0.00013 0.00013 58 4XY -0.00180 -0.00021 0.00255 -0.00039 0.00020 59 4XZ 0.00108 0.00047 0.00247 0.00059 -0.00012 60 4YZ -0.00151 -0.00031 0.00207 -0.00004 0.00011 61 5 C 1S 0.01101 0.00371 -0.00295 0.00225 0.00004 62 2S -0.02143 -0.00577 0.00794 -0.00430 -0.00001 63 2PX 0.03394 0.00717 0.02524 0.00643 -0.00108 64 2PY -0.02035 -0.01900 -0.00630 -0.00966 -0.00124 65 2PZ 0.01429 -0.00239 -0.02627 -0.00020 -0.00012 66 3S -0.05993 -0.03416 0.01483 -0.02038 -0.00073 67 3PX 0.02810 0.01158 0.02163 0.00705 -0.00161 68 3PY -0.02034 -0.01031 0.00155 -0.01284 -0.00215 69 3PZ 0.00654 0.00933 -0.01448 0.00090 0.00044 70 4XX 0.00149 0.00037 -0.00008 0.00037 0.00005 71 4YY 0.00220 -0.00043 -0.00207 -0.00021 -0.00001 72 4ZZ -0.00175 0.00043 0.00162 -0.00014 -0.00002 73 4XY 0.00324 -0.00045 0.00098 0.00009 0.00035 74 4XZ 0.00141 -0.00007 0.00038 0.00036 0.00004 75 4YZ 0.00129 0.00134 0.00024 0.00093 -0.00003 76 6 C 1S 0.00925 0.00544 0.00313 0.00791 0.00050 77 2S -0.01547 -0.01247 -0.00802 -0.01587 -0.00156 78 2PX 0.07186 -0.00594 0.01937 0.00193 0.00689 79 2PY 0.00405 0.00988 0.00269 -0.00407 -0.00068 80 2PZ 0.03456 0.03803 0.01521 0.02715 -0.00038 81 3S 0.01361 0.00682 -0.00947 -0.00763 -0.00082 82 3PX 0.05352 -0.00986 0.01431 0.00425 0.00449 83 3PY -0.02453 -0.00577 0.00583 -0.01811 -0.00180 84 3PZ -0.00467 0.00323 -0.00053 0.00733 -0.00038 85 4XX 0.00141 0.00046 0.00067 0.00119 0.00004 86 4YY -0.00382 -0.00143 0.00032 -0.00146 -0.00017 87 4ZZ 0.00341 0.00259 0.00009 0.00170 0.00033 88 4XY -0.00022 -0.00036 -0.00153 -0.00047 0.00022 89 4XZ 0.00290 0.00265 0.00111 0.00260 -0.00026 90 4YZ 0.00359 0.00253 0.00203 0.00165 0.00007 91 7 H 1S -0.06790 -0.02171 -0.00685 -0.01826 -0.00142 92 2S -0.06616 -0.02999 -0.01498 -0.02395 -0.00283 93 8 H 1S 0.08683 -0.11170 0.04103 0.03107 0.01249 94 2S 0.00691 -0.09926 0.03083 0.02735 0.01273 95 9 H 1S -0.03354 0.01650 0.01296 -0.00161 -0.00137 96 2S -0.04094 0.01959 0.01876 -0.00941 -0.00082 97 10 H 1S 0.05242 0.00033 -0.03712 0.00343 -0.00018 98 2S 0.05680 0.00487 -0.04877 0.00761 0.00005 99 11 H 1S 0.00325 0.00083 -0.00084 -0.00042 -0.00017 100 2S -0.00248 -0.00290 -0.00041 -0.00452 -0.00075 101 12 H 1S 0.03599 0.02400 0.01237 0.01413 0.00097 102 2S 0.04447 0.03438 0.01488 0.02617 0.00188 103 13 C 1S 0.01355 0.00900 0.00306 -0.00350 -0.00172 104 2S -0.02568 -0.01563 -0.00505 0.00497 0.00279 105 2PX 0.02399 0.00535 0.01953 -0.00239 -0.00832 106 2PY -0.02821 -0.00831 -0.00940 0.00936 0.00306 107 2PZ -0.01136 -0.01219 -0.00397 -0.01169 0.00579 108 3S -0.03378 -0.02488 -0.01815 0.01235 0.00640 109 3PX 0.01350 0.00201 0.00976 -0.00159 -0.00503 110 3PY -0.01613 -0.00980 -0.00523 0.00396 0.00302 111 3PZ -0.01552 -0.01208 -0.00505 -0.00669 0.00408 112 4XX -0.00013 0.00098 -0.00010 -0.00177 0.00011 113 4YY 0.00050 0.00033 -0.00002 -0.00016 -0.00012 114 4ZZ 0.00127 -0.00016 0.00008 0.00153 -0.00012 115 4XY -0.00224 -0.00032 0.00047 -0.00055 -0.00007 116 4XZ -0.00113 -0.00038 0.00082 0.00054 -0.00034 117 4YZ 0.00426 0.00044 0.00060 -0.00006 -0.00012 118 14 C 1S 0.00595 0.00019 -0.00066 0.00252 -0.00005 119 2S -0.00828 -0.00014 0.00012 -0.00319 -0.00002 120 2PX 0.07048 0.00999 -0.00340 0.01325 -0.00194 121 2PY 0.01729 0.00029 0.00591 -0.00187 -0.00164 122 2PZ -0.05422 -0.00343 -0.00272 -0.01205 0.00042 123 3S -0.03410 -0.00348 0.00695 -0.01499 -0.00021 124 3PX 0.05025 0.00703 0.00103 0.00987 -0.00070 125 3PY 0.02019 0.00011 0.00603 0.00169 -0.00034 126 3PZ -0.03523 -0.00324 0.00231 -0.00668 0.00082 127 4XX -0.00151 0.00055 -0.00032 -0.00013 -0.00006 128 4YY -0.00012 -0.00069 -0.00017 0.00003 0.00006 129 4ZZ 0.00274 0.00042 0.00023 0.00085 -0.00004 130 4XY 0.00050 0.00024 0.00096 -0.00001 -0.00036 131 4XZ 0.00262 0.00040 -0.00097 0.00053 0.00007 132 4YZ -0.00114 -0.00072 -0.00019 -0.00029 0.00037 133 15 H 1S -0.02041 -0.00335 -0.00363 0.01083 -0.00046 134 2S -0.01368 0.00314 0.00326 0.00317 -0.00294 135 16 H 1S 0.01348 -0.00096 -0.00006 0.00450 0.00131 136 2S 0.02571 -0.00199 0.00093 0.00878 0.00231 137 17 H 1S 0.08141 0.01833 0.04075 -0.11047 -0.00814 138 2S -0.00053 0.01922 0.03364 -0.09916 -0.00879 139 18 H 1S -0.02286 -0.00085 0.01687 0.01558 0.00167 140 2S -0.01517 -0.00642 0.02223 0.02142 0.00394 141 19 C 1S 0.00424 0.00138 0.00116 0.00021 -0.00024 142 2S -0.00996 -0.00220 -0.00351 0.00021 0.00052 143 2PX 0.01798 0.00203 0.00572 0.00204 -0.00088 144 2PY -0.00983 -0.00527 -0.00194 0.00154 0.00083 145 2PZ 0.00094 0.00145 0.00078 -0.00508 -0.00076 146 3S -0.01948 -0.00450 -0.00773 -0.00195 0.00114 147 3PX -0.00119 0.00006 0.00040 -0.00256 -0.00040 148 3PY 0.00208 -0.00061 -0.00246 0.00281 0.00063 149 3PZ 0.00830 0.00243 0.00109 0.00138 -0.00131 150 4XX 0.00329 0.00026 0.00072 0.00123 -0.00021 151 4YY 0.00068 0.00027 0.00014 0.00040 0.00003 152 4ZZ -0.00341 -0.00063 -0.00057 -0.00169 0.00014 153 4XY 0.00145 0.00038 -0.00061 -0.00043 0.00010 154 4XZ -0.00079 -0.00011 -0.00030 -0.00023 -0.00001 155 4YZ 0.00085 0.00073 0.00020 0.00097 -0.00014 156 20 O 1S -0.00219 -0.00083 -0.00367 0.00013 0.00047 157 2S -0.00184 -0.00156 0.00832 -0.00018 -0.00087 158 2PX -0.01843 -0.00084 -0.01470 -0.01808 0.00443 159 2PY 0.03823 0.01490 0.00287 0.00695 -0.00092 160 2PZ 0.04388 0.01321 0.00688 0.03447 -0.00299 161 3S 0.01964 0.01488 0.01320 -0.00338 -0.00278 162 3PX -0.01808 -0.00555 -0.01028 -0.01335 0.00369 163 3PY 0.02559 0.00868 0.00160 0.00498 -0.00048 164 3PZ 0.03365 0.00805 0.00731 0.02568 -0.00296 165 4XX -0.00062 -0.00104 -0.00024 0.00084 0.00027 166 4YY -0.00307 -0.00110 -0.00040 -0.00027 0.00005 167 4ZZ -0.00072 -0.00010 0.00005 0.00016 -0.00006 168 4XY 0.00083 -0.00003 0.00078 0.00048 -0.00020 169 4XZ -0.00095 -0.00006 0.00012 -0.00008 -0.00009 170 4YZ -0.00074 -0.00031 -0.00005 -0.00135 0.00002 171 21 O 1S -0.00420 -0.00127 0.00142 -0.00040 -0.00006 172 2S 0.01104 0.00351 -0.00393 0.00096 0.00032 173 2PX -0.03908 -0.00560 0.00660 -0.00620 0.00050 174 2PY 0.00750 0.00763 -0.00782 0.00583 0.00005 175 2PZ 0.03483 0.00239 0.00425 0.00261 -0.00101 176 3S 0.01151 0.00296 -0.00447 0.00266 -0.00020 177 3PX -0.02929 -0.00345 0.00504 -0.00488 0.00039 178 3PY 0.00407 0.00585 -0.00578 0.00429 -0.00011 179 3PZ 0.03549 0.00337 0.00301 0.00370 -0.00093 180 4XX -0.00095 -0.00013 0.00018 -0.00019 0.00003 181 4YY 0.00005 0.00020 -0.00049 0.00015 0.00005 182 4ZZ 0.00082 -0.00015 0.00028 -0.00006 0.00009 183 4XY -0.00174 -0.00031 0.00015 -0.00013 0.00007 184 4XZ 0.00059 0.00009 -0.00019 0.00008 0.00001 185 4YZ 0.00030 -0.00009 -0.00001 -0.00001 0.00006 186 22 H 1S 0.01661 0.00176 0.00373 0.00558 -0.00089 187 2S 0.03279 0.00481 0.00750 0.01047 -0.00173 188 23 H 1S -0.01400 -0.00201 -0.00255 -0.00735 0.00047 189 2S -0.01654 -0.00278 -0.00021 -0.01018 0.00146 26 27 28 29 30 26 4YY 0.00124 27 4ZZ -0.00030 0.00155 28 4XY 0.00020 0.00025 0.00088 29 4XZ 0.00004 0.00007 0.00045 0.00068 30 4YZ 0.00016 -0.00056 0.00001 0.00025 0.00094 31 3 C 1S -0.00694 0.00197 -0.00026 -0.00007 -0.00016 32 2S 0.01199 -0.00481 0.00027 0.00025 0.00015 33 2PX -0.00050 -0.00089 -0.01101 -0.00042 0.00063 34 2PY 0.00837 -0.00770 -0.00002 -0.00081 -0.00015 35 2PZ 0.00001 -0.00008 0.00061 -0.00019 -0.01104 36 3S 0.01356 -0.00380 0.00027 0.00018 0.00056 37 3PX -0.00054 -0.00029 -0.00549 -0.00053 0.00007 38 3PY 0.00465 -0.00356 -0.00018 -0.00110 0.00019 39 3PZ -0.00021 0.00050 -0.00001 -0.00039 -0.00510 40 4XX -0.00011 0.00030 0.00036 -0.00001 -0.00036 41 4YY -0.00006 -0.00022 -0.00008 -0.00009 -0.00006 42 4ZZ -0.00022 0.00015 -0.00024 0.00002 0.00044 43 4XY 0.00008 0.00024 0.00071 0.00038 -0.00011 44 4XZ -0.00009 0.00002 -0.00038 -0.00004 -0.00019 45 4YZ 0.00006 -0.00044 -0.00011 0.00019 0.00079 46 4 C 1S -0.00055 -0.00026 0.00122 0.00025 0.00096 47 2S 0.00092 0.00059 -0.00276 -0.00083 -0.00193 48 2PX 0.00029 0.00154 0.00390 0.00048 0.00470 49 2PY 0.00183 0.00064 -0.00367 -0.00072 -0.00261 50 2PZ -0.00217 -0.00105 0.00445 0.00101 0.00334 51 3S 0.00052 0.00052 -0.00103 -0.00070 -0.00243 52 3PX 0.00148 0.00162 0.00195 0.00039 0.00208 53 3PY 0.00027 -0.00041 -0.00016 0.00069 -0.00066 54 3PZ -0.00021 -0.00106 0.00239 0.00110 0.00104 55 4XX 0.00008 0.00010 0.00016 -0.00006 -0.00025 56 4YY 0.00007 -0.00022 0.00017 0.00006 0.00013 57 4ZZ -0.00006 0.00003 -0.00015 -0.00005 0.00027 58 4XY -0.00027 0.00014 0.00007 -0.00002 0.00011 59 4XZ 0.00026 -0.00002 -0.00010 0.00007 -0.00002 60 4YZ -0.00021 0.00014 0.00016 -0.00001 0.00009 61 5 C 1S -0.00014 -0.00008 -0.00013 0.00035 -0.00015 62 2S 0.00030 -0.00005 0.00057 -0.00062 0.00071 63 2PX 0.00200 -0.00064 0.00069 0.00101 0.00034 64 2PY 0.00188 -0.00111 0.00045 -0.00125 -0.00083 65 2PZ 0.00030 -0.00034 -0.00075 -0.00045 -0.00112 66 3S 0.00097 0.00173 -0.00140 -0.00268 0.00056 67 3PX 0.00164 -0.00002 0.00114 0.00112 0.00025 68 3PY 0.00182 0.00062 -0.00016 -0.00106 -0.00134 69 3PZ 0.00015 -0.00116 0.00091 0.00009 -0.00059 70 4XX 0.00001 -0.00006 0.00000 0.00001 -0.00005 71 4YY -0.00008 0.00005 0.00006 0.00005 0.00003 72 4ZZ 0.00001 0.00007 -0.00017 0.00000 -0.00011 73 4XY -0.00002 -0.00034 -0.00007 -0.00005 -0.00007 74 4XZ 0.00000 -0.00004 -0.00014 0.00001 -0.00012 75 4YZ 0.00010 -0.00017 0.00020 -0.00009 0.00018 76 6 C 1S 0.00054 -0.00202 0.00033 -0.00033 0.00038 77 2S -0.00141 0.00406 -0.00089 0.00076 -0.00118 78 2PX 0.00096 -0.00811 -0.00110 -0.00123 -0.00118 79 2PY -0.00174 0.00402 -0.00156 0.00131 -0.00065 80 2PZ 0.00333 -0.00590 0.00275 -0.00329 0.00234 81 3S -0.00271 0.00359 0.00112 0.00064 -0.00100 82 3PX 0.00035 -0.00485 -0.00146 -0.00039 -0.00059 83 3PY -0.00008 0.00320 -0.00111 -0.00069 -0.00164 84 3PZ 0.00117 -0.00143 0.00001 -0.00108 0.00111 85 4XX 0.00005 -0.00015 0.00000 -0.00006 0.00008 86 4YY 0.00033 -0.00008 0.00010 -0.00022 0.00006 87 4ZZ -0.00027 -0.00011 0.00006 0.00031 0.00005 88 4XY -0.00007 -0.00019 -0.00007 -0.00012 -0.00007 89 4XZ -0.00003 0.00018 0.00012 0.00023 0.00018 90 4YZ -0.00004 -0.00024 0.00003 -0.00008 0.00002 91 7 H 1S 0.00658 -0.00194 0.00378 -0.00066 0.00323 92 2S 0.00720 -0.00214 0.00169 -0.00265 0.00160 93 8 H 1S -0.00580 -0.00647 -0.00969 -0.00739 0.00269 94 2S -0.00453 -0.00692 -0.00869 -0.00618 0.00291 95 9 H 1S 0.00266 0.00150 0.00741 0.00093 -0.00277 96 2S -0.00055 0.00322 0.00693 0.00090 -0.00313 97 10 H 1S -0.00013 -0.00078 0.00164 0.00030 0.00117 98 2S 0.00019 -0.00198 0.00246 0.00101 0.00162 99 11 H 1S -0.00013 0.00083 -0.00090 0.00029 -0.00065 100 2S -0.00040 0.00189 -0.00192 0.00039 -0.00165 101 12 H 1S 0.00010 -0.00216 0.00056 -0.00053 0.00062 102 2S -0.00018 -0.00345 0.00128 0.00032 0.00147 103 13 C 1S 0.00008 0.00057 0.00042 0.00054 -0.00005 104 2S -0.00035 -0.00121 -0.00077 -0.00123 0.00028 105 2PX 0.00315 0.00500 0.00071 0.00113 0.00064 106 2PY -0.00105 -0.00163 -0.00042 -0.00048 -0.00046 107 2PZ -0.00203 -0.00304 -0.00017 -0.00010 -0.00105 108 3S -0.00171 -0.00363 -0.00164 -0.00127 0.00106 109 3PX 0.00226 0.00276 0.00003 0.00072 0.00048 110 3PY -0.00047 -0.00237 -0.00068 -0.00089 0.00004 111 3PZ -0.00150 -0.00188 -0.00070 -0.00057 -0.00071 112 4XX -0.00007 -0.00011 0.00012 0.00015 -0.00011 113 4YY 0.00008 0.00003 0.00001 -0.00004 0.00003 114 4ZZ 0.00007 0.00010 -0.00006 -0.00001 0.00001 115 4XY -0.00004 0.00011 -0.00003 -0.00003 -0.00003 116 4XZ 0.00012 0.00031 0.00001 -0.00005 0.00003 117 4YZ 0.00008 0.00002 0.00006 0.00010 0.00001 118 14 C 1S -0.00001 -0.00028 0.00002 0.00023 0.00007 119 2S 0.00001 0.00064 0.00013 -0.00037 -0.00006 120 2PX 0.00121 -0.00011 -0.00008 0.00143 0.00058 121 2PY 0.00105 0.00046 -0.00036 -0.00013 0.00091 122 2PZ -0.00042 0.00045 -0.00033 -0.00088 -0.00038 123 3S 0.00005 0.00088 0.00097 -0.00143 -0.00116 124 3PX 0.00059 -0.00057 0.00047 0.00105 0.00042 125 3PY 0.00067 -0.00052 -0.00062 -0.00010 0.00057 126 3PZ -0.00068 0.00019 0.00029 -0.00074 -0.00023 127 4XX 0.00003 -0.00001 -0.00009 0.00003 -0.00004 128 4YY -0.00001 -0.00004 0.00001 -0.00004 0.00005 129 4ZZ 0.00000 0.00001 0.00005 0.00007 0.00003 130 4XY 0.00013 0.00023 0.00005 0.00003 0.00006 131 4XZ -0.00004 -0.00005 -0.00001 0.00002 0.00000 132 4YZ -0.00014 -0.00019 -0.00001 -0.00003 -0.00008 133 15 H 1S 0.00025 0.00070 -0.00045 -0.00083 0.00028 134 2S 0.00062 0.00281 0.00002 -0.00043 -0.00035 135 16 H 1S -0.00056 -0.00056 0.00027 0.00017 -0.00014 136 2S -0.00076 -0.00153 -0.00011 0.00031 0.00039 137 17 H 1S -0.00516 0.01347 0.00126 -0.00364 -0.01043 138 2S -0.00347 0.01375 0.00190 -0.00249 -0.00950 139 18 H 1S 0.00191 -0.00097 -0.00171 0.00056 0.00767 140 2S -0.00145 -0.00097 -0.00217 0.00037 0.00753 141 19 C 1S -0.00001 0.00004 -0.00001 0.00012 0.00002 142 2S -0.00018 -0.00015 0.00001 -0.00017 -0.00012 143 2PX 0.00027 0.00045 0.00004 0.00025 0.00021 144 2PY 0.00007 -0.00034 -0.00027 -0.00027 0.00009 145 2PZ 0.00008 0.00035 0.00006 0.00017 0.00000 146 3S -0.00043 -0.00054 0.00000 -0.00041 -0.00026 147 3PX -0.00007 0.00044 0.00003 0.00002 0.00005 148 3PY -0.00011 -0.00051 -0.00028 -0.00014 0.00008 149 3PZ 0.00028 0.00096 0.00006 0.00025 0.00022 150 4XX 0.00010 0.00016 0.00000 0.00005 0.00004 151 4YY -0.00002 -0.00003 0.00000 -0.00002 0.00003 152 4ZZ -0.00006 -0.00011 0.00000 -0.00003 -0.00007 153 4XY -0.00005 -0.00013 -0.00003 0.00001 -0.00001 154 4XZ 0.00002 0.00001 0.00000 0.00000 -0.00001 155 4YZ 0.00003 0.00010 0.00001 0.00002 0.00003 156 20 O 1S -0.00003 -0.00033 -0.00018 -0.00009 -0.00007 157 2S 0.00022 0.00087 0.00029 0.00010 0.00020 158 2PX -0.00175 -0.00388 -0.00039 -0.00068 -0.00056 159 2PY -0.00030 -0.00020 0.00001 0.00038 0.00047 160 2PZ 0.00120 0.00246 0.00010 0.00040 0.00126 161 3S 0.00004 0.00200 0.00128 0.00064 -0.00008 162 3PX -0.00129 -0.00299 -0.00051 -0.00056 -0.00033 163 3PY -0.00013 -0.00026 -0.00007 0.00024 0.00033 164 3PZ 0.00133 0.00216 0.00000 0.00034 0.00111 165 4XX -0.00006 -0.00013 -0.00006 -0.00004 0.00002 166 4YY 0.00004 0.00001 -0.00002 -0.00002 0.00001 167 4ZZ 0.00003 0.00003 -0.00002 0.00001 0.00003 168 4XY 0.00008 0.00018 0.00002 0.00003 0.00002 169 4XZ 0.00002 0.00007 0.00001 -0.00001 0.00001 170 4YZ 0.00000 -0.00005 0.00001 0.00000 -0.00003 171 21 O 1S -0.00001 0.00007 0.00016 -0.00004 -0.00004 172 2S -0.00007 -0.00029 -0.00038 0.00007 -0.00003 173 2PX -0.00034 0.00006 0.00045 -0.00063 -0.00010 174 2PY -0.00019 -0.00038 -0.00010 0.00021 -0.00014 175 2PZ 0.00024 0.00037 0.00012 0.00028 0.00049 176 3S 0.00021 0.00000 -0.00126 0.00011 0.00058 177 3PX -0.00032 0.00015 0.00050 -0.00051 -0.00022 178 3PY -0.00019 -0.00006 -0.00011 0.00019 -0.00006 179 3PZ 0.00031 0.00026 0.00023 0.00040 0.00036 180 4XX -0.00003 0.00003 0.00003 -0.00003 -0.00004 181 4YY -0.00003 -0.00004 0.00002 -0.00001 -0.00004 182 4ZZ -0.00003 -0.00007 0.00003 0.00001 -0.00004 183 4XY -0.00004 -0.00002 0.00003 -0.00003 -0.00002 184 4XZ 0.00000 -0.00001 -0.00002 0.00001 -0.00001 185 4YZ -0.00004 -0.00002 0.00000 -0.00001 -0.00001 186 22 H 1S 0.00038 0.00060 0.00003 0.00024 0.00022 187 2S 0.00081 0.00097 0.00004 0.00053 0.00042 188 23 H 1S -0.00025 -0.00035 0.00001 -0.00011 -0.00027 189 2S -0.00041 -0.00128 -0.00006 -0.00018 -0.00046 31 32 33 34 35 31 3 C 1S 2.05101 32 2S -0.05376 0.30692 33 2PX 0.00239 -0.00245 0.39794 34 2PY 0.00196 -0.00074 0.00346 0.38099 35 2PZ 0.00103 0.00019 -0.00910 0.00410 0.40076 36 3S -0.18784 0.28461 0.02695 0.00522 0.02575 37 3PX -0.00089 -0.00370 0.18361 0.00203 -0.00092 38 3PY -0.00039 -0.00337 0.00715 0.17541 -0.00065 39 3PZ 0.00064 -0.00401 0.00127 0.00165 0.17811 40 4XX -0.01704 -0.00187 -0.01230 -0.00849 0.01247 41 4YY -0.01551 -0.00526 0.00103 0.01531 0.00016 42 4ZZ -0.01728 -0.00136 0.00763 -0.01008 -0.01552 43 4XY -0.00106 0.00204 -0.01343 -0.00061 0.00118 44 4XZ 0.00095 -0.00231 0.01321 0.00066 0.00692 45 4YZ -0.00104 0.00193 0.00132 -0.00067 -0.01447 46 4 C 1S 0.01214 -0.02362 -0.05016 0.02217 -0.04279 47 2S -0.02280 0.03868 0.10839 -0.04644 0.08719 48 2PX 0.03941 -0.08066 -0.12642 0.09111 -0.14036 49 2PY -0.02841 0.05224 0.09397 -0.02886 0.07551 50 2PZ 0.04131 -0.08477 -0.15464 0.06630 -0.11696 51 3S 0.00111 0.01236 0.07473 -0.02931 0.09131 52 3PX 0.00400 -0.01664 -0.05350 0.04200 -0.04432 53 3PY -0.00526 0.01390 0.01050 -0.01088 0.01862 54 3PZ 0.00450 -0.01591 -0.05704 0.02823 -0.03642 55 4XX -0.00263 0.00408 -0.00739 -0.00443 0.00684 56 4YY 0.00160 -0.00354 -0.00294 0.00917 -0.00288 57 4ZZ -0.00094 0.00073 0.00232 -0.00249 -0.01057 58 4XY 0.00249 -0.00480 -0.00398 -0.00377 -0.00539 59 4XZ -0.00446 0.00833 0.00474 -0.00545 0.00258 60 4YZ 0.00250 -0.00483 -0.00598 -0.00273 -0.00361 61 5 C 1S -0.00302 0.00597 0.00643 -0.00126 0.01254 62 2S 0.00554 -0.01490 -0.01679 0.00331 -0.03241 63 2PX -0.00802 0.01904 -0.01247 -0.00546 0.01882 64 2PY -0.00216 0.00654 0.00218 0.00363 0.01272 65 2PZ -0.00989 0.02592 0.03749 -0.00478 0.03956 66 3S 0.00565 -0.01011 0.00923 -0.00909 -0.03373 67 3PX -0.00741 0.01565 -0.01489 -0.00649 0.01935 68 3PY -0.00497 0.01110 0.01808 0.00477 0.03857 69 3PZ -0.00440 0.00689 -0.00200 0.00639 0.01645 70 4XX -0.00077 0.00115 0.00022 -0.00059 0.00234 71 4YY 0.00063 -0.00138 -0.00252 0.00099 -0.00282 72 4ZZ -0.00117 0.00184 0.00505 -0.00140 0.00447 73 4XY -0.00037 0.00066 0.00162 -0.00166 0.00142 74 4XZ -0.00099 0.00224 0.00475 -0.00161 0.00489 75 4YZ 0.00079 -0.00175 -0.00284 0.00190 -0.00252 76 6 C 1S -0.00249 0.00453 0.00547 0.00391 0.00487 77 2S 0.00471 -0.00800 -0.00799 -0.00893 -0.00908 78 2PX -0.00746 0.01940 0.02216 -0.01179 0.02578 79 2PY -0.00275 0.00526 0.01428 -0.01072 0.01524 80 2PZ -0.00319 0.00420 -0.00013 0.02610 -0.00183 81 3S 0.01160 -0.02249 -0.06319 -0.01784 -0.04043 82 3PX -0.00604 0.01495 0.02839 -0.01271 0.02050 83 3PY -0.00270 0.00505 0.01172 -0.00706 0.02323 84 3PZ -0.00143 0.00239 0.01767 0.01510 0.00049 85 4XX -0.00034 0.00058 0.00041 0.00002 0.00070 86 4YY -0.00017 0.00034 -0.00015 0.00173 -0.00075 87 4ZZ 0.00007 -0.00013 0.00029 -0.00136 0.00029 88 4XY 0.00021 -0.00050 0.00084 0.00104 -0.00064 89 4XZ -0.00016 0.00022 -0.00007 -0.00024 0.00057 90 4YZ 0.00014 -0.00068 -0.00109 0.00015 -0.00106 91 7 H 1S -0.00760 0.01488 0.00383 0.03608 0.00308 92 2S -0.00942 0.01895 0.01581 0.05900 0.01350 93 8 H 1S 0.00848 -0.02065 0.02198 -0.02693 -0.00908 94 2S 0.01110 -0.02345 0.03129 -0.05127 -0.02169 95 9 H 1S -0.05304 0.10291 -0.24012 -0.08189 0.08287 96 2S -0.00670 0.02162 -0.21508 -0.06727 0.07466 97 10 H 1S 0.01134 -0.02237 -0.02517 0.03024 -0.02049 98 2S 0.01372 -0.02483 -0.05070 0.05622 -0.03945 99 11 H 1S -0.00645 0.01458 0.02341 -0.01013 0.02291 100 2S -0.00843 0.02028 0.04396 -0.01523 0.04789 101 12 H 1S -0.00072 0.00106 0.00221 0.00134 0.00113 102 2S 0.00003 -0.00116 -0.00298 0.00139 -0.00538 103 13 C 1S -0.00142 0.00292 0.00297 0.00194 0.00316 104 2S 0.00242 -0.00518 -0.00485 -0.00279 -0.00402 105 2PX -0.00919 0.01793 0.02068 0.00825 0.01271 106 2PY 0.00142 -0.00315 -0.00112 -0.00066 -0.00118 107 2PZ 0.00699 -0.01435 -0.01514 -0.00638 -0.01255 108 3S 0.00636 -0.01103 -0.01602 -0.00924 -0.02472 109 3PX -0.00711 0.01733 0.01958 0.00385 0.01261 110 3PY 0.00171 -0.00353 0.00237 0.00111 -0.00217 111 3PZ 0.00565 -0.00749 -0.00930 -0.01053 -0.00782 112 4XX -0.00011 0.00019 0.00066 0.00017 -0.00025 113 4YY 0.00001 0.00017 -0.00048 0.00040 0.00037 114 4ZZ -0.00045 0.00081 0.00086 0.00015 0.00102 115 4XY 0.00010 -0.00060 -0.00114 0.00036 0.00008 116 4XZ -0.00024 0.00028 0.00019 0.00039 0.00009 117 4YZ -0.00026 0.00050 0.00109 0.00037 0.00018 118 14 C 1S -0.00274 0.00401 0.00950 -0.00137 -0.00363 119 2S 0.00491 -0.00817 -0.02015 0.00322 0.00607 120 2PX -0.00750 0.02110 0.03139 -0.00177 -0.00341 121 2PY -0.00401 0.00837 0.01495 -0.00358 -0.00676 122 2PZ 0.00160 -0.00337 -0.01244 -0.00400 -0.00915 123 3S 0.00927 -0.02036 -0.04632 0.00851 0.02924 124 3PX -0.00572 0.00709 0.01039 0.00291 0.00001 125 3PY -0.00394 0.00829 0.02442 -0.00333 -0.00652 126 3PZ 0.00108 -0.01025 -0.02409 -0.00418 -0.00741 127 4XX -0.00113 0.00174 0.00421 -0.00017 -0.00042 128 4YY 0.00001 -0.00059 -0.00081 0.00028 -0.00048 129 4ZZ -0.00010 -0.00029 -0.00089 0.00056 0.00030 130 4XY -0.00017 0.00029 0.00053 0.00024 0.00040 131 4XZ -0.00017 0.00040 0.00030 -0.00028 -0.00078 132 4YZ 0.00071 -0.00116 -0.00157 -0.00032 0.00039 133 15 H 1S -0.00099 0.00228 0.00078 -0.00087 0.00430 134 2S -0.00257 0.00567 0.00034 -0.00303 0.01159 135 16 H 1S 0.00391 -0.00813 -0.01126 0.00193 0.00495 136 2S 0.00021 -0.00369 0.00144 -0.00473 -0.01239 137 17 H 1S 0.00770 -0.01963 -0.00694 -0.02937 0.02144 138 2S 0.00871 -0.01968 -0.01854 -0.05376 0.03585 139 18 H 1S -0.05252 0.10173 0.04579 -0.09090 -0.24813 140 2S -0.00589 0.02070 0.04558 -0.07766 -0.22866 141 19 C 1S -0.00053 0.00074 0.00124 -0.00086 0.00022 142 2S 0.00119 -0.00242 -0.00352 0.00147 -0.00032 143 2PX -0.00161 0.00277 0.00358 -0.00151 0.00035 144 2PY -0.00139 0.00185 0.00515 -0.00189 -0.00206 145 2PZ -0.00062 0.00124 0.00347 -0.00049 -0.00293 146 3S 0.00305 -0.00574 -0.00953 0.00552 -0.00361 147 3PX 0.00035 -0.00121 0.00019 -0.00085 -0.00433 148 3PY -0.00054 0.00127 0.00454 -0.00121 -0.00231 149 3PZ -0.00103 0.00183 0.00535 0.00040 -0.00124 150 4XX -0.00040 0.00084 0.00106 -0.00014 0.00044 151 4YY 0.00009 -0.00030 -0.00035 0.00004 0.00031 152 4ZZ 0.00019 -0.00037 -0.00069 -0.00005 -0.00074 153 4XY 0.00009 0.00009 0.00043 -0.00019 -0.00019 154 4XZ -0.00001 0.00014 0.00024 0.00018 -0.00017 155 4YZ 0.00001 0.00022 -0.00017 0.00018 -0.00003 156 20 O 1S 0.00008 0.00045 0.00021 -0.00033 -0.00051 157 2S -0.00014 -0.00089 -0.00096 0.00018 0.00091 158 2PX 0.00432 -0.00757 -0.00837 -0.00531 -0.00646 159 2PY 0.00030 0.00182 0.00036 -0.00184 -0.00111 160 2PZ -0.00392 0.00772 0.00789 0.00268 0.00719 161 3S -0.00006 -0.00452 -0.00331 0.00402 0.00363 162 3PX 0.00352 -0.00536 -0.00587 -0.00624 -0.00635 163 3PY -0.00004 0.00197 -0.00074 -0.00112 -0.00050 164 3PZ -0.00428 0.00868 0.00927 0.00258 0.00681 165 4XX 0.00021 -0.00033 -0.00047 -0.00045 -0.00039 166 4YY 0.00004 0.00006 -0.00007 -0.00007 -0.00022 167 4ZZ -0.00008 0.00037 0.00009 -0.00030 0.00009 168 4XY -0.00016 0.00025 0.00033 0.00010 0.00018 169 4XZ 0.00000 -0.00003 0.00003 0.00006 -0.00005 170 4YZ 0.00001 0.00000 0.00016 0.00001 -0.00013 171 21 O 1S 0.00061 -0.00180 -0.00416 0.00109 0.00091 172 2S -0.00171 0.00343 0.00726 -0.00245 -0.00061 173 2PX 0.00391 -0.01188 -0.02062 0.00279 -0.00039 174 2PY 0.00147 0.00276 -0.00010 0.00176 -0.00225 175 2PZ -0.00102 -0.00032 0.00690 0.00108 0.00897 176 3S -0.00192 0.01285 0.03465 -0.00671 -0.01095 177 3PX 0.00250 -0.01056 -0.02108 0.00146 0.00177 178 3PY 0.00119 0.00223 0.00240 0.00031 -0.00269 179 3PZ -0.00162 0.00096 0.00455 0.00146 0.00856 180 4XX 0.00011 -0.00080 -0.00196 0.00008 0.00082 181 4YY -0.00016 -0.00037 -0.00073 0.00016 0.00037 182 4ZZ -0.00028 -0.00043 -0.00057 -0.00011 0.00075 183 4XY 0.00012 -0.00078 -0.00118 0.00033 0.00007 184 4XZ 0.00009 0.00012 0.00046 -0.00008 0.00003 185 4YZ 0.00006 -0.00038 -0.00031 -0.00002 0.00038 186 22 H 1S -0.00165 0.00331 0.00447 -0.00023 0.00220 187 2S -0.00377 0.00782 0.01094 -0.00093 0.00659 188 23 H 1S 0.00096 -0.00168 -0.00223 -0.00016 -0.00347 189 2S 0.00073 -0.00095 -0.00363 -0.00351 -0.00063 36 37 38 39 40 36 3S 0.31972 37 3PX 0.01486 0.08811 38 3PY 0.00347 0.00305 0.08807 39 3PZ 0.01327 0.00391 -0.00034 0.08261 40 4XX -0.00002 -0.00574 -0.00338 0.00499 0.00157 41 4YY -0.00488 0.00061 0.00597 0.00021 -0.00038 42 4ZZ -0.00112 0.00331 -0.00422 -0.00650 -0.00063 43 4XY 0.00179 -0.00630 -0.00082 0.00035 0.00046 44 4XZ -0.00095 0.00588 0.00075 0.00313 -0.00019 45 4YZ 0.00168 0.00051 -0.00030 -0.00661 -0.00041 46 4 C 1S 0.00859 -0.00906 0.00499 -0.00703 -0.00173 47 2S 0.01724 0.03281 -0.00895 0.02638 0.00236 48 2PX -0.07469 -0.06648 0.05200 -0.07412 0.00707 49 2PY 0.10912 0.04636 0.00586 0.03821 0.00339 50 2PZ -0.10787 -0.07683 0.03201 -0.05175 -0.00623 51 3S -0.01740 0.01350 0.00049 0.02117 0.00513 52 3PX 0.00016 -0.02825 0.02713 -0.02596 0.00603 53 3PY 0.02271 0.00330 -0.00033 0.00468 0.00241 54 3PZ -0.02294 -0.02674 0.00817 -0.01331 -0.00450 55 4XX 0.00620 -0.00255 -0.00224 0.00361 0.00072 56 4YY -0.00706 -0.00220 0.00332 -0.00197 -0.00031 57 4ZZ 0.00179 0.00182 -0.00061 -0.00402 -0.00046 58 4XY -0.00450 -0.00189 -0.00176 -0.00255 0.00022 59 4XZ 0.01053 0.00194 -0.00328 0.00081 0.00008 60 4YZ -0.00556 -0.00339 -0.00088 -0.00172 0.00002 61 5 C 1S 0.00925 0.00543 -0.00310 0.00789 0.00051 62 2S -0.01543 -0.01244 0.00799 -0.01580 -0.00157 63 2PX 0.07224 -0.00593 -0.01954 0.00186 0.00684 64 2PY -0.00336 -0.00984 0.00257 0.00419 0.00073 65 2PZ 0.03443 0.03808 -0.01495 0.02701 -0.00032 66 3S 0.01383 0.00687 0.00950 -0.00762 -0.00085 67 3PX 0.05392 -0.00976 -0.01448 0.00424 0.00445 68 3PY 0.02507 0.00574 0.00580 0.01812 0.00182 69 3PZ -0.00499 0.00316 0.00060 0.00724 -0.00035 70 4XX 0.00141 0.00046 -0.00065 0.00118 0.00005 71 4YY -0.00382 -0.00143 -0.00034 -0.00145 -0.00017 72 4ZZ 0.00338 0.00259 -0.00009 0.00169 0.00033 73 4XY 0.00025 0.00039 -0.00153 0.00049 -0.00021 74 4XZ 0.00293 0.00269 -0.00110 0.00261 -0.00026 75 4YZ -0.00356 -0.00252 0.00201 -0.00162 -0.00007 76 6 C 1S 0.01100 0.00368 0.00299 0.00222 0.00005 77 2S -0.02129 -0.00568 -0.00800 -0.00421 -0.00001 78 2PX 0.03366 0.00713 -0.02515 0.00634 -0.00104 79 2PY 0.02030 0.01902 -0.00636 0.00959 0.00123 80 2PZ 0.01428 -0.00256 0.02636 -0.00032 -0.00013 81 3S -0.05997 -0.03407 -0.01501 -0.02022 -0.00074 82 3PX 0.02795 0.01166 -0.02153 0.00700 -0.00157 83 3PY 0.02051 0.01037 0.00148 0.01280 0.00212 84 3PZ 0.00656 0.00922 0.01452 0.00081 0.00043 85 4XX 0.00151 0.00036 0.00007 0.00037 0.00005 86 4YY 0.00219 -0.00043 0.00208 -0.00021 -0.00001 87 4ZZ -0.00178 0.00043 -0.00162 -0.00015 -0.00002 88 4XY -0.00328 0.00045 0.00097 -0.00009 -0.00035 89 4XZ 0.00144 -0.00005 -0.00038 0.00037 0.00004 90 4YZ -0.00129 -0.00134 0.00023 -0.00092 0.00003 91 7 H 1S 0.05237 0.00018 0.03713 0.00332 -0.00016 92 2S 0.05678 0.00471 0.04879 0.00749 0.00005 93 8 H 1S -0.03374 0.01648 -0.01290 -0.00165 -0.00131 94 2S -0.04136 0.01955 -0.01876 -0.00943 -0.00076 95 9 H 1S 0.08679 -0.11151 -0.04143 0.03145 0.01238 96 2S 0.00666 -0.09917 -0.03120 0.02758 0.01261 97 10 H 1S -0.06785 -0.02177 0.00669 -0.01818 -0.00141 98 2S -0.06615 -0.03001 0.01475 -0.02384 -0.00284 99 11 H 1S 0.03590 0.02404 -0.01225 0.01403 0.00099 100 2S 0.04444 0.03443 -0.01474 0.02606 0.00189 101 12 H 1S 0.00315 0.00081 0.00086 -0.00048 -0.00017 102 2S -0.00271 -0.00293 0.00043 -0.00458 -0.00077 103 13 C 1S 0.00596 0.00021 0.00067 0.00254 -0.00005 104 2S -0.00831 -0.00017 -0.00016 -0.00324 -0.00003 105 2PX 0.07108 0.01023 0.00350 0.01346 -0.00192 106 2PY -0.01750 -0.00040 0.00607 0.00178 0.00165 107 2PZ -0.05495 -0.00374 0.00266 -0.01227 0.00041 108 3S -0.03426 -0.00355 -0.00705 -0.01507 -0.00024 109 3PX 0.05081 0.00720 -0.00098 0.01001 -0.00068 110 3PY -0.02065 -0.00029 0.00597 -0.00179 0.00035 111 3PZ -0.03572 -0.00337 -0.00236 -0.00683 0.00081 112 4XX -0.00153 0.00053 0.00034 -0.00014 -0.00006 113 4YY -0.00013 -0.00068 0.00015 0.00003 0.00006 114 4ZZ 0.00279 0.00043 -0.00022 0.00086 -0.00004 115 4XY -0.00052 -0.00026 0.00096 -0.00001 0.00036 116 4XZ 0.00263 0.00042 0.00097 0.00053 0.00007 117 4YZ 0.00118 0.00074 -0.00018 0.00031 -0.00037 118 14 C 1S 0.01377 0.00913 -0.00304 -0.00347 -0.00172 119 2S -0.02602 -0.01582 0.00502 0.00491 0.00280 120 2PX 0.02462 0.00575 -0.01944 -0.00202 -0.00832 121 2PY 0.02818 0.00844 -0.00955 -0.00940 -0.00304 122 2PZ -0.01187 -0.01252 0.00381 -0.01193 0.00578 123 3S -0.03473 -0.02542 0.01800 0.01222 0.00641 124 3PX 0.01392 0.00219 -0.00963 -0.00141 -0.00500 125 3PY 0.01624 0.00990 -0.00525 -0.00392 -0.00298 126 3PZ -0.01595 -0.01237 0.00488 -0.00683 0.00405 127 4XX -0.00012 0.00098 0.00010 -0.00177 0.00011 128 4YY 0.00045 0.00033 0.00002 -0.00017 -0.00012 129 4ZZ 0.00135 -0.00015 -0.00006 0.00155 -0.00012 130 4XY 0.00226 0.00031 0.00048 0.00055 0.00007 131 4XZ -0.00111 -0.00035 -0.00083 0.00056 -0.00035 132 4YZ -0.00431 -0.00046 0.00060 0.00006 0.00012 133 15 H 1S 0.01367 -0.00088 0.00009 0.00452 0.00130 134 2S 0.02604 -0.00184 -0.00086 0.00882 0.00229 135 16 H 1S -0.02039 -0.00335 0.00373 0.01092 -0.00046 136 2S -0.01355 0.00323 -0.00318 0.00331 -0.00294 137 17 H 1S -0.02265 -0.00071 -0.01687 0.01567 0.00167 138 2S -0.01490 -0.00631 -0.02224 0.02154 0.00393 139 18 H 1S 0.08147 0.01830 -0.04094 -0.11037 -0.00815 140 2S -0.00057 0.01917 -0.03377 -0.09909 -0.00878 141 19 C 1S 0.00429 0.00140 -0.00117 0.00023 -0.00024 142 2S -0.01004 -0.00227 0.00354 0.00018 0.00052 143 2PX 0.01819 0.00216 -0.00577 0.00214 -0.00088 144 2PY 0.00990 0.00534 -0.00198 -0.00155 -0.00083 145 2PZ 0.00085 0.00142 -0.00080 -0.00508 -0.00076 146 3S -0.01972 -0.00465 0.00773 -0.00205 0.00113 147 3PX -0.00121 0.00006 -0.00043 -0.00255 -0.00040 148 3PY -0.00207 0.00065 -0.00247 -0.00280 -0.00064 149 3PZ 0.00852 0.00256 -0.00105 0.00148 -0.00131 150 4XX 0.00336 0.00030 -0.00071 0.00126 -0.00021 151 4YY 0.00069 0.00027 -0.00014 0.00040 0.00003 152 4ZZ -0.00347 -0.00067 0.00056 -0.00171 0.00014 153 4XY -0.00145 -0.00038 -0.00061 0.00044 -0.00009 154 4XZ -0.00080 -0.00012 0.00031 -0.00024 -0.00001 155 4YZ -0.00088 -0.00074 0.00020 -0.00098 0.00014 156 20 O 1S -0.00423 -0.00127 -0.00143 -0.00041 -0.00006 157 2S 0.01111 0.00352 0.00396 0.00097 0.00032 158 2PX -0.03964 -0.00584 -0.00677 -0.00636 0.00051 159 2PY -0.00730 -0.00757 -0.00791 -0.00577 -0.00006 160 2PZ 0.03574 0.00286 -0.00413 0.00287 -0.00101 161 3S 0.01165 0.00304 0.00450 0.00273 -0.00021 162 3PX -0.02974 -0.00364 -0.00516 -0.00500 0.00040 163 3PY -0.00388 -0.00580 -0.00584 -0.00426 0.00010 164 3PZ 0.03625 0.00373 -0.00292 0.00393 -0.00093 165 4XX -0.00096 -0.00013 -0.00018 -0.00019 0.00003 166 4YY 0.00004 0.00020 0.00049 0.00015 0.00005 167 4ZZ 0.00084 -0.00015 -0.00028 -0.00006 0.00009 168 4XY 0.00177 0.00032 0.00015 0.00014 -0.00007 169 4XZ 0.00060 0.00009 0.00019 0.00008 0.00001 170 4YZ -0.00032 0.00008 -0.00002 0.00000 -0.00005 171 21 O 1S -0.00226 -0.00089 0.00369 0.00009 0.00047 172 2S -0.00173 -0.00144 -0.00836 -0.00009 -0.00088 173 2PX -0.01911 -0.00132 0.01460 -0.01845 0.00443 174 2PY -0.03828 -0.01502 0.00290 -0.00686 0.00089 175 2PZ 0.04492 0.01382 -0.00671 0.03487 -0.00296 176 3S 0.02001 0.01524 -0.01326 -0.00326 -0.00278 177 3PX -0.01863 -0.00595 0.01019 -0.01361 0.00368 178 3PY -0.02560 -0.00874 0.00162 -0.00491 0.00045 179 3PZ 0.03447 0.00852 -0.00717 0.02602 -0.00293 180 4XX -0.00063 -0.00105 0.00024 0.00084 0.00027 181 4YY -0.00310 -0.00112 0.00041 -0.00026 0.00005 182 4ZZ -0.00074 -0.00011 -0.00004 0.00016 -0.00005 183 4XY -0.00086 0.00001 0.00078 -0.00049 0.00020 184 4XZ -0.00095 -0.00006 -0.00012 -0.00008 -0.00009 185 4YZ 0.00078 0.00033 -0.00005 0.00137 -0.00002 186 22 H 1S 0.01690 0.00193 -0.00372 0.00571 -0.00089 187 2S 0.03335 0.00513 -0.00745 0.01070 -0.00173 188 23 H 1S -0.01429 -0.00217 0.00251 -0.00747 0.00046 189 2S -0.01703 -0.00305 0.00013 -0.01039 0.00146 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00030 0.00154 43 4XY -0.00021 -0.00025 0.00088 44 4XZ 0.00004 0.00007 -0.00046 0.00068 45 4YZ -0.00016 0.00056 0.00001 -0.00025 0.00094 46 4 C 1S 0.00072 -0.00110 0.00314 -0.00448 0.00269 47 2S -0.00224 0.00155 -0.00584 0.00886 -0.00487 48 2PX 0.00191 -0.00547 0.00388 -0.00530 0.00604 49 2PY -0.00985 0.00215 0.00288 0.00587 0.00271 50 2PZ 0.00185 0.00903 0.00623 -0.00316 0.00326 51 3S -0.00191 -0.00133 -0.00410 0.00782 -0.00486 52 3PX -0.00029 -0.00491 0.00215 -0.00213 0.00283 53 3PY -0.00359 -0.00013 0.00233 0.00116 0.00168 54 3PZ 0.00136 0.00443 0.00305 -0.00135 0.00070 55 4XX -0.00035 -0.00054 0.00041 -0.00035 -0.00010 56 4YY 0.00086 -0.00036 -0.00026 -0.00015 -0.00018 57 4ZZ -0.00034 0.00078 0.00009 -0.00012 0.00053 58 4XY -0.00014 0.00012 0.00014 -0.00020 0.00022 59 4XZ -0.00025 0.00003 -0.00006 0.00017 0.00002 60 4YZ -0.00013 0.00036 0.00019 -0.00008 0.00009 61 5 C 1S 0.00054 -0.00202 -0.00033 -0.00033 -0.00039 62 2S -0.00140 0.00406 0.00089 0.00077 0.00119 63 2PX 0.00097 -0.00806 0.00114 -0.00126 0.00116 64 2PY 0.00173 -0.00407 -0.00157 -0.00132 -0.00066 65 2PZ 0.00329 -0.00592 -0.00277 -0.00329 -0.00236 66 3S -0.00270 0.00361 -0.00111 0.00065 0.00101 67 3PX 0.00037 -0.00482 0.00148 -0.00041 0.00058 68 3PY 0.00007 -0.00322 -0.00109 0.00068 -0.00164 69 3PZ 0.00116 -0.00145 -0.00002 -0.00108 -0.00111 70 4XX 0.00005 -0.00016 0.00000 -0.00006 -0.00008 71 4YY 0.00033 -0.00008 -0.00010 -0.00022 -0.00006 72 4ZZ -0.00027 -0.00011 -0.00006 0.00031 -0.00005 73 4XY 0.00007 0.00019 -0.00007 0.00012 -0.00007 74 4XZ -0.00004 0.00018 -0.00012 0.00023 -0.00018 75 4YZ 0.00004 0.00024 0.00003 0.00008 0.00002 76 6 C 1S -0.00014 -0.00008 0.00013 0.00035 0.00015 77 2S 0.00030 -0.00004 -0.00057 -0.00062 -0.00071 78 2PX 0.00200 -0.00069 -0.00071 0.00101 -0.00034 79 2PY -0.00186 0.00111 0.00046 0.00125 -0.00082 80 2PZ 0.00032 -0.00034 0.00075 -0.00046 0.00111 81 3S 0.00097 0.00173 0.00138 -0.00268 -0.00056 82 3PX 0.00163 -0.00006 -0.00116 0.00112 -0.00024 83 3PY -0.00182 -0.00060 -0.00014 0.00106 -0.00133 84 3PZ 0.00016 -0.00115 -0.00090 0.00008 0.00058 85 4XX 0.00001 -0.00007 0.00000 0.00001 0.00005 86 4YY -0.00008 0.00005 -0.00006 0.00005 -0.00003 87 4ZZ 0.00001 0.00007 0.00017 0.00000 0.00011 88 4XY 0.00002 0.00034 -0.00007 0.00005 -0.00007 89 4XZ 0.00001 -0.00004 0.00014 0.00001 0.00012 90 4YZ -0.00009 0.00017 0.00021 0.00009 0.00018 91 7 H 1S -0.00014 -0.00077 -0.00164 0.00031 -0.00117 92 2S 0.00017 -0.00197 -0.00246 0.00102 -0.00164 93 8 H 1S 0.00263 0.00148 -0.00744 0.00096 0.00275 94 2S -0.00058 0.00320 -0.00694 0.00093 0.00313 95 9 H 1S -0.00574 -0.00642 0.00975 -0.00747 -0.00275 96 2S -0.00448 -0.00685 0.00874 -0.00626 -0.00297 97 10 H 1S 0.00655 -0.00192 -0.00383 -0.00064 -0.00325 98 2S 0.00718 -0.00212 -0.00175 -0.00263 -0.00164 99 11 H 1S 0.00009 -0.00216 -0.00056 -0.00053 -0.00063 100 2S -0.00019 -0.00345 -0.00127 0.00032 -0.00147 101 12 H 1S -0.00012 0.00083 0.00090 0.00028 0.00065 102 2S -0.00037 0.00188 0.00192 0.00038 0.00165 103 13 C 1S -0.00001 -0.00028 -0.00002 0.00023 -0.00006 104 2S 0.00002 0.00065 -0.00013 -0.00037 0.00006 105 2PX 0.00120 -0.00012 0.00006 0.00144 -0.00058 106 2PY -0.00106 -0.00045 -0.00034 0.00012 0.00092 107 2PZ -0.00041 0.00047 0.00035 -0.00089 0.00039 108 3S 0.00008 0.00088 -0.00097 -0.00143 0.00115 109 3PX 0.00057 -0.00059 -0.00048 0.00105 -0.00042 110 3PY -0.00068 0.00053 -0.00060 0.00010 0.00057 111 3PZ -0.00067 0.00020 -0.00027 -0.00074 0.00023 112 4XX 0.00003 -0.00001 0.00009 0.00003 0.00003 113 4YY -0.00001 -0.00003 -0.00001 -0.00004 -0.00005 114 4ZZ 0.00000 0.00001 -0.00005 0.00007 -0.00003 115 4XY -0.00013 -0.00023 0.00005 -0.00003 0.00006 116 4XZ -0.00004 -0.00005 0.00001 0.00002 0.00000 117 4YZ 0.00014 0.00019 -0.00001 0.00003 -0.00008 118 14 C 1S 0.00008 0.00057 -0.00043 0.00055 0.00005 119 2S -0.00035 -0.00121 0.00079 -0.00125 -0.00028 120 2PX 0.00315 0.00498 -0.00077 0.00117 -0.00064 121 2PY 0.00104 0.00161 -0.00045 0.00050 -0.00046 122 2PZ -0.00202 -0.00303 0.00022 -0.00013 0.00105 123 3S -0.00171 -0.00360 0.00170 -0.00132 -0.00107 124 3PX 0.00225 0.00272 -0.00007 0.00075 -0.00048 125 3PY 0.00045 0.00235 -0.00070 0.00091 0.00005 126 3PZ -0.00148 -0.00186 0.00073 -0.00060 0.00070 127 4XX -0.00007 -0.00011 -0.00012 0.00015 0.00011 128 4YY 0.00008 0.00003 -0.00001 -0.00004 -0.00003 129 4ZZ 0.00007 0.00010 0.00006 -0.00001 -0.00001 130 4XY 0.00004 -0.00011 -0.00003 0.00003 -0.00003 131 4XZ 0.00012 0.00031 -0.00001 -0.00005 -0.00003 132 4YZ -0.00008 -0.00002 0.00006 -0.00010 0.00001 133 15 H 1S -0.00056 -0.00055 -0.00026 0.00016 0.00014 134 2S -0.00075 -0.00152 0.00013 0.00030 -0.00039 135 16 H 1S 0.00025 0.00071 0.00045 -0.00083 -0.00028 136 2S 0.00061 0.00282 -0.00003 -0.00042 0.00036 137 17 H 1S 0.00188 -0.00095 0.00173 0.00057 -0.00767 138 2S -0.00146 -0.00094 0.00222 0.00036 -0.00752 139 18 H 1S -0.00513 0.01345 -0.00126 -0.00362 0.01047 140 2S -0.00346 0.01372 -0.00190 -0.00246 0.00954 141 19 C 1S -0.00001 0.00004 0.00001 0.00012 -0.00002 142 2S -0.00018 -0.00015 -0.00001 -0.00018 0.00012 143 2PX 0.00027 0.00045 -0.00004 0.00025 -0.00022 144 2PY -0.00008 0.00034 -0.00028 0.00027 0.00009 145 2PZ 0.00008 0.00035 -0.00007 0.00018 0.00000 146 3S -0.00042 -0.00053 0.00002 -0.00042 0.00026 147 3PX -0.00007 0.00044 -0.00003 0.00002 -0.00005 148 3PY 0.00011 0.00051 -0.00029 0.00014 0.00008 149 3PZ 0.00027 0.00095 -0.00006 0.00026 -0.00022 150 4XX 0.00010 0.00016 0.00000 0.00006 -0.00004 151 4YY -0.00002 -0.00003 0.00000 -0.00002 -0.00003 152 4ZZ -0.00005 -0.00011 0.00000 -0.00003 0.00007 153 4XY 0.00005 0.00013 -0.00003 -0.00001 -0.00001 154 4XZ 0.00002 0.00001 0.00000 0.00000 0.00001 155 4YZ -0.00003 -0.00010 0.00001 -0.00002 0.00003 156 20 O 1S -0.00001 0.00007 -0.00016 -0.00004 0.00004 157 2S -0.00007 -0.00029 0.00038 0.00007 0.00003 158 2PX -0.00035 0.00006 -0.00044 -0.00064 0.00010 159 2PY 0.00020 0.00038 -0.00010 -0.00020 -0.00015 160 2PZ 0.00024 0.00036 -0.00013 0.00030 -0.00049 161 3S 0.00021 0.00001 0.00124 0.00011 -0.00058 162 3PX -0.00033 0.00015 -0.00049 -0.00052 0.00022 163 3PY 0.00020 0.00006 -0.00011 -0.00018 -0.00006 164 3PZ 0.00031 0.00025 -0.00024 0.00041 -0.00037 165 4XX -0.00003 0.00003 -0.00003 -0.00003 0.00004 166 4YY -0.00003 -0.00004 -0.00002 -0.00001 0.00004 167 4ZZ -0.00003 -0.00007 -0.00002 0.00001 0.00004 168 4XY 0.00004 0.00002 0.00003 0.00003 -0.00002 169 4XZ 0.00000 -0.00001 0.00002 0.00001 0.00001 170 4YZ 0.00004 0.00002 0.00000 0.00001 -0.00001 171 21 O 1S -0.00002 -0.00033 0.00018 -0.00010 0.00007 172 2S 0.00022 0.00087 -0.00029 0.00011 -0.00020 173 2PX -0.00174 -0.00387 0.00042 -0.00071 0.00056 174 2PY 0.00032 0.00022 0.00002 -0.00038 0.00046 175 2PZ 0.00118 0.00243 -0.00013 0.00042 -0.00126 176 3S 0.00002 0.00200 -0.00130 0.00066 0.00009 177 3PX -0.00128 -0.00298 0.00054 -0.00059 0.00032 178 3PY 0.00015 0.00028 -0.00007 -0.00023 0.00033 179 3PZ 0.00132 0.00214 -0.00002 0.00036 -0.00111 180 4XX -0.00006 -0.00013 0.00006 -0.00004 -0.00002 181 4YY 0.00004 0.00001 0.00002 -0.00002 -0.00001 182 4ZZ 0.00003 0.00002 0.00002 0.00001 -0.00003 183 4XY -0.00008 -0.00018 0.00002 -0.00003 0.00002 184 4XZ 0.00002 0.00008 -0.00001 -0.00001 -0.00001 185 4YZ 0.00000 0.00005 0.00001 0.00000 -0.00003 186 22 H 1S 0.00038 0.00060 -0.00003 0.00025 -0.00022 187 2S 0.00080 0.00096 -0.00005 0.00055 -0.00043 188 23 H 1S -0.00025 -0.00035 0.00000 -0.00011 0.00027 189 2S -0.00041 -0.00128 0.00007 -0.00019 0.00046 46 47 48 49 50 46 4 C 1S 2.05468 47 2S -0.05968 0.32295 48 2PX 0.00074 -0.00852 0.34595 49 2PY 0.00346 -0.00010 -0.01588 0.41077 50 2PZ -0.00390 0.00818 0.03181 0.01766 0.38937 51 3S -0.20354 0.29785 0.05080 0.00254 -0.00241 52 3PX -0.00483 0.00571 0.19491 0.02397 -0.03475 53 3PY -0.01027 -0.00344 0.02372 0.13612 0.00824 54 3PZ 0.00701 -0.01350 -0.04113 -0.00629 0.16673 55 4XX -0.01176 -0.01208 -0.00046 0.00648 -0.00963 56 4YY -0.01805 0.00152 0.00385 -0.02237 -0.00166 57 4ZZ -0.01360 -0.00734 -0.00153 0.01068 0.00867 58 4XY 0.00129 -0.00280 0.00729 0.00095 0.00234 59 4XZ -0.00234 0.00506 -0.00255 0.00434 -0.00536 60 4YZ -0.00086 0.00186 0.00271 0.00185 0.01161 61 5 C 1S 0.01663 -0.03058 -0.00889 -0.03661 -0.06778 62 2S -0.03338 0.05807 0.01972 0.07270 0.14317 63 2PX 0.00490 -0.01039 0.14992 0.00819 -0.11984 64 2PY 0.03435 -0.07251 -0.00531 -0.05327 -0.15415 65 2PZ 0.07060 -0.14287 -0.08551 -0.14395 -0.20823 66 3S 0.01241 0.01061 0.01352 0.09719 0.06836 67 3PX -0.00740 0.00925 0.09486 0.01701 -0.05615 68 3PY 0.00645 -0.01394 0.00150 0.00826 -0.08978 69 3PZ 0.00360 -0.02956 -0.03660 -0.04936 -0.03080 70 4XX 0.00181 -0.00360 -0.00299 -0.00262 -0.00521 71 4YY 0.00111 -0.00307 -0.00063 -0.01278 -0.00331 72 4ZZ -0.00397 0.00734 0.00286 0.00910 -0.00195 73 4XY -0.00098 0.00206 -0.00560 -0.00040 0.00340 74 4XZ -0.00091 0.00186 -0.01015 0.00233 0.00182 75 4YZ -0.00489 0.00905 0.00316 -0.00237 0.00951 76 6 C 1S -0.00345 0.00803 0.00003 0.01164 0.00981 77 2S 0.00793 -0.01928 -0.00011 -0.02714 -0.03053 78 2PX -0.00478 0.01289 -0.02736 0.00531 0.01451 79 2PY -0.01196 0.03191 0.00007 0.03400 0.03481 80 2PZ -0.00340 0.00979 0.00714 0.00558 0.01662 81 3S -0.00289 -0.01620 -0.00095 -0.08823 0.03731 82 3PX 0.00029 0.00619 -0.03532 -0.00017 0.00153 83 3PY -0.00463 0.01441 0.01099 0.04887 -0.01349 84 3PZ 0.00735 -0.00319 0.01307 -0.00036 -0.03840 85 4XX -0.00016 0.00031 0.00056 0.00018 -0.00085 86 4YY -0.00097 0.00204 0.00178 0.00405 0.00280 87 4ZZ -0.00004 -0.00004 -0.00150 -0.00031 0.00225 88 4XY -0.00002 0.00003 -0.00756 -0.00080 0.00576 89 4XZ -0.00023 0.00054 0.00156 0.00066 0.00006 90 4YZ -0.00214 0.00452 0.00320 0.00622 0.00756 91 7 H 1S -0.00297 0.00891 0.00728 0.00987 -0.00753 92 2S -0.00441 0.01564 0.01954 0.02730 -0.02463 93 8 H 1S -0.00193 0.00850 -0.02275 0.00512 -0.00447 94 2S -0.00282 0.00836 -0.02855 0.01411 -0.00633 95 9 H 1S 0.00806 -0.02413 0.02538 -0.00425 0.01193 96 2S 0.01169 -0.02900 0.06763 -0.00564 0.01126 97 10 H 1S -0.05959 0.11319 0.02995 -0.26539 -0.00972 98 2S -0.01345 0.02775 0.02167 -0.24373 0.00427 99 11 H 1S 0.01300 -0.02847 -0.01029 -0.00401 -0.04547 100 2S 0.01809 -0.03316 -0.02043 0.00120 -0.09865 101 12 H 1S -0.00739 0.01731 -0.00151 0.01602 0.03516 102 2S -0.01184 0.02433 -0.00345 0.03137 0.07238 103 13 C 1S -0.00143 0.00418 0.00539 0.00570 -0.00354 104 2S 0.00393 -0.00563 -0.01405 -0.00942 0.00902 105 2PX -0.00512 0.01593 0.00028 0.00530 -0.00395 106 2PY -0.00287 0.00634 0.02764 0.02003 -0.01458 107 2PZ 0.00567 -0.01420 -0.01044 -0.00609 0.00763 108 3S -0.00086 -0.02103 -0.01344 -0.04701 0.00223 109 3PX -0.00416 0.01202 0.00550 0.00667 -0.01953 110 3PY 0.00162 0.00288 -0.00134 0.01669 0.00569 111 3PZ 0.00162 -0.01306 -0.00431 -0.00445 -0.00761 112 4XX -0.00024 0.00009 -0.00045 0.00045 -0.00001 113 4YY 0.00004 -0.00008 0.00037 -0.00011 -0.00050 114 4ZZ -0.00021 0.00096 -0.00032 0.00069 0.00012 115 4XY -0.00052 0.00066 0.00638 0.00279 -0.00373 116 4XZ -0.00014 0.00061 0.00228 0.00107 -0.00173 117 4YZ 0.00064 -0.00066 -0.00621 -0.00217 0.00381 118 14 C 1S -0.00067 0.00029 -0.01856 -0.00722 0.00888 119 2S -0.00105 -0.00872 0.03168 0.00929 -0.01720 120 2PX 0.00975 -0.01487 -0.12662 -0.04606 0.07431 121 2PY 0.00237 -0.00209 -0.04764 -0.02428 0.02350 122 2PZ -0.01218 0.01840 0.11167 0.03385 -0.07287 123 3S 0.01442 0.00143 0.07222 0.04712 -0.02336 124 3PX -0.00060 0.00114 -0.07223 -0.03179 0.06281 125 3PY 0.00116 0.00411 -0.04478 0.00469 0.03016 126 3PZ -0.00011 0.00940 0.07298 0.02253 -0.02839 127 4XX -0.00163 0.00310 0.00435 0.00273 -0.00565 128 4YY 0.00002 -0.00095 -0.00231 -0.00308 0.00141 129 4ZZ 0.00010 -0.00083 -0.00190 0.00003 0.00343 130 4XY -0.00079 0.00194 0.00251 -0.00125 -0.00202 131 4XZ 0.00141 -0.00326 -0.00715 -0.00252 0.00322 132 4YZ 0.00066 -0.00163 -0.00089 0.00119 0.00074 133 15 H 1S -0.00319 0.00743 0.02221 0.01025 -0.01401 134 2S -0.00525 0.01017 0.04043 0.01980 -0.03251 135 16 H 1S 0.00694 -0.01449 -0.02565 -0.00268 0.02528 136 2S 0.00844 -0.01430 -0.05450 -0.01141 0.04955 137 17 H 1S -0.00377 0.00997 -0.00701 0.00983 -0.01472 138 2S -0.00509 0.01101 -0.00300 0.01971 -0.02849 139 18 H 1S 0.00838 -0.01881 0.00906 -0.00207 0.03433 140 2S 0.01322 -0.02522 0.00134 -0.00900 0.08113 141 19 C 1S 0.00028 -0.00001 -0.00268 -0.00043 0.00112 142 2S -0.00014 0.00066 0.00611 0.00160 -0.00191 143 2PX 0.00130 -0.00224 -0.01044 -0.00210 0.00415 144 2PY 0.00063 -0.00159 -0.00827 0.00011 0.00166 145 2PZ 0.00020 -0.00077 -0.00810 -0.00261 0.00314 146 3S -0.00158 -0.00046 0.01819 0.00376 -0.00526 147 3PX 0.00095 -0.00054 -0.00447 -0.00181 0.00434 148 3PY 0.00017 -0.00001 -0.00911 -0.00258 0.00449 149 3PZ 0.00129 -0.00195 -0.02001 -0.00474 0.01108 150 4XX 0.00051 -0.00047 -0.00300 -0.00048 0.00128 151 4YY 0.00014 -0.00011 -0.00033 -0.00023 0.00047 152 4ZZ -0.00043 0.00053 0.00306 0.00072 -0.00136 153 4XY 0.00041 -0.00082 -0.00283 -0.00082 0.00127 154 4XZ -0.00011 0.00010 0.00002 -0.00017 -0.00016 155 4YZ -0.00059 0.00097 0.00313 0.00062 -0.00148 156 20 O 1S -0.00016 -0.00109 -0.00133 -0.00090 0.00024 157 2S -0.00038 0.00245 0.00710 0.00301 -0.00434 158 2PX 0.00177 -0.00965 -0.00933 -0.00743 0.00548 159 2PY 0.00022 -0.00083 -0.00596 -0.00667 0.00377 160 2PZ 0.00006 0.00517 -0.01037 -0.00570 0.00661 161 3S 0.00342 0.00327 -0.00356 0.00344 0.01374 162 3PX 0.00100 -0.00887 -0.00782 -0.00690 0.00062 163 3PY -0.00065 -0.00056 -0.00041 -0.00563 0.00004 164 3PZ -0.00070 0.00637 -0.00741 -0.00364 0.00281 165 4XX 0.00019 -0.00059 -0.00022 -0.00019 -0.00006 166 4YY -0.00029 -0.00009 0.00109 0.00015 -0.00128 167 4ZZ -0.00051 0.00032 0.00210 0.00058 -0.00165 168 4XY 0.00007 0.00027 -0.00045 -0.00020 0.00041 169 4XZ -0.00005 0.00012 0.00052 0.00018 -0.00026 170 4YZ 0.00003 -0.00017 -0.00087 -0.00037 0.00046 171 21 O 1S -0.00058 0.00285 0.00829 0.00080 -0.00141 172 2S 0.00208 -0.00595 -0.01878 -0.00137 0.00589 173 2PX -0.01169 0.02118 0.07871 0.01624 -0.03118 174 2PY -0.00263 0.00424 0.01254 -0.00037 -0.00579 175 2PZ 0.01232 -0.01668 -0.07293 -0.01987 0.03624 176 3S -0.00096 -0.01156 -0.04431 -0.00472 -0.00340 177 3PX -0.00715 0.01710 0.06449 0.01371 -0.02210 178 3PY -0.00183 0.00159 0.00594 -0.00147 -0.00660 179 3PZ 0.01042 -0.01378 -0.06537 -0.02050 0.03671 180 4XX -0.00004 0.00019 0.00370 0.00143 -0.00142 181 4YY 0.00009 0.00077 0.00010 -0.00060 0.00077 182 4ZZ 0.00046 0.00040 -0.00163 -0.00015 0.00226 183 4XY -0.00045 0.00105 0.00360 0.00077 -0.00101 184 4XZ 0.00019 -0.00059 -0.00203 -0.00028 0.00073 185 4YZ 0.00045 -0.00074 -0.00159 0.00007 0.00082 186 22 H 1S 0.00183 -0.00197 -0.01292 -0.00225 0.00541 187 2S 0.00267 -0.00254 -0.02647 -0.00467 0.00988 188 23 H 1S -0.00158 0.00148 0.01018 0.00220 -0.00531 189 2S -0.00330 0.00406 0.02590 0.00695 -0.01683 51 52 53 54 55 51 3S 0.32284 52 3PX 0.04030 0.12578 53 3PY 0.01444 0.02276 0.05743 54 3PZ -0.02721 -0.04675 -0.00556 0.08825 55 4XX -0.00976 0.00181 0.00221 -0.00357 0.00133 56 4YY 0.00357 0.00024 -0.00682 -0.00056 -0.00047 57 4ZZ -0.00797 -0.00159 0.00299 0.00361 0.00020 58 4XY -0.00153 0.00339 0.00119 -0.00018 0.00009 59 4XZ 0.00390 0.00016 0.00139 -0.00169 0.00004 60 4YZ 0.00183 -0.00011 0.00103 0.00387 -0.00033 61 5 C 1S -0.01013 0.00211 -0.01121 -0.01423 0.00285 62 2S 0.03266 -0.00415 0.02656 0.03854 -0.00607 63 2PX 0.00884 0.10428 0.01599 -0.06376 0.00459 64 2PY -0.05108 0.00037 -0.00862 -0.07017 0.00305 65 2PZ -0.15915 -0.03266 -0.05955 -0.07014 0.00812 66 3S -0.02635 0.00604 0.01889 0.00610 -0.00152 67 3PX 0.02074 0.06644 0.01399 -0.03013 0.00224 68 3PY -0.00609 0.01344 0.00132 -0.04091 0.00257 69 3PZ -0.02727 -0.02171 -0.01434 -0.00701 0.00115 70 4XX -0.00277 -0.00116 -0.00110 -0.00085 0.00032 71 4YY -0.00270 -0.00147 -0.00402 -0.00095 -0.00014 72 4ZZ 0.00744 0.00335 0.00306 -0.00194 0.00005 73 4XY 0.00166 -0.00451 -0.00008 0.00305 -0.00018 74 4XZ -0.00095 -0.00563 -0.00037 0.00211 -0.00010 75 4YZ 0.01109 0.00073 -0.00046 0.00400 -0.00054 76 6 C 1S 0.00805 0.00171 0.00402 0.00628 0.00017 77 2S -0.01989 -0.00114 -0.01045 -0.01611 -0.00030 78 2PX 0.01691 -0.03351 0.01011 0.02797 -0.00039 79 2PY 0.02956 0.01262 -0.00233 0.02812 0.00147 80 2PZ 0.04838 0.00866 0.00355 0.02012 0.00068 81 3S -0.00788 -0.01662 -0.02524 0.01855 -0.00207 82 3PX -0.00119 -0.03144 0.00190 0.01679 -0.00058 83 3PY 0.01459 0.01919 0.00863 -0.00774 0.00196 84 3PZ 0.00925 0.01560 -0.00082 -0.01724 0.00104 85 4XX 0.00063 0.00080 0.00003 -0.00012 0.00010 86 4YY 0.00161 0.00106 0.00098 0.00002 -0.00013 87 4ZZ 0.00052 -0.00134 0.00057 0.00211 0.00002 88 4XY -0.00033 -0.00564 -0.00064 0.00360 -0.00019 89 4XZ 0.00086 0.00194 -0.00001 0.00037 0.00001 90 4YZ 0.00710 0.00126 0.00318 0.00345 -0.00021 91 7 H 1S 0.00674 0.00959 -0.01037 -0.00639 0.00014 92 2S 0.01837 0.02031 -0.00298 -0.01767 0.00014 93 8 H 1S -0.00632 -0.01997 -0.00874 -0.01339 -0.00020 94 2S -0.00175 -0.02494 -0.00048 -0.01445 -0.00024 95 9 H 1S -0.00946 0.02642 0.01182 0.00535 0.00872 96 2S -0.00034 0.04615 0.01537 -0.00579 0.00752 97 10 H 1S 0.11145 -0.00084 -0.08575 -0.00484 -0.00864 98 2S 0.02909 -0.01020 -0.07526 0.00764 -0.00611 99 11 H 1S -0.05217 0.00410 -0.00754 -0.02134 0.00256 100 2S -0.05281 0.00707 -0.00797 -0.04065 0.00439 101 12 H 1S 0.03840 -0.00148 0.00603 0.02948 -0.00010 102 2S 0.04489 -0.00685 0.01501 0.04555 -0.00104 103 13 C 1S 0.00095 0.00525 0.00002 -0.00381 0.00013 104 2S -0.00705 -0.01213 -0.00266 0.00834 -0.00024 105 2PX -0.00867 0.01454 -0.01678 -0.00057 -0.00089 106 2PY 0.01014 0.02142 0.00083 -0.02626 0.00141 107 2PZ -0.00940 -0.02746 0.01160 -0.00230 0.00127 108 3S -0.01401 -0.01461 -0.00517 0.00641 -0.00024 109 3PX -0.00047 0.01486 -0.00831 -0.00703 -0.00025 110 3PY 0.00859 -0.00503 0.00526 -0.00573 0.00031 111 3PZ -0.00634 -0.01261 0.00636 -0.00808 0.00133 112 4XX 0.00022 -0.00076 0.00084 -0.00073 -0.00001 113 4YY 0.00079 0.00012 0.00025 0.00017 0.00003 114 4ZZ -0.00051 0.00050 -0.00109 0.00022 -0.00001 115 4XY 0.00093 0.00445 0.00113 -0.00311 0.00022 116 4XZ -0.00079 0.00234 -0.00104 -0.00155 0.00010 117 4YZ -0.00286 -0.00478 -0.00154 0.00304 -0.00021 118 14 C 1S 0.00460 -0.00444 -0.00249 0.00797 -0.00149 119 2S 0.00026 0.01202 0.00663 -0.01328 0.00275 120 2PX -0.02019 -0.08486 -0.02083 0.05762 -0.00418 121 2PY -0.00396 -0.03054 -0.00349 0.03340 -0.00310 122 2PZ 0.05336 0.07974 0.02827 -0.05268 0.00442 123 3S 0.02094 0.03889 0.02161 -0.02860 0.00394 124 3PX -0.00675 -0.05194 -0.01308 0.04364 -0.00382 125 3PY -0.00326 -0.03154 -0.00169 0.02521 -0.00210 126 3PZ 0.02632 0.04808 0.01611 -0.02747 0.00243 127 4XX 0.00856 0.00388 0.00329 -0.00477 -0.00014 128 4YY -0.00231 -0.00162 -0.00115 0.00183 -0.00011 129 4ZZ -0.00508 -0.00157 -0.00240 0.00235 0.00010 130 4XY 0.00046 0.00184 -0.00180 -0.00142 -0.00007 131 4XZ -0.00493 -0.00519 -0.00210 0.00286 0.00012 132 4YZ -0.00135 -0.00201 0.00070 -0.00063 0.00008 133 15 H 1S 0.01034 0.02511 -0.00332 -0.01097 0.00038 134 2S 0.01213 0.04037 -0.00197 -0.02219 0.00138 135 16 H 1S -0.03478 -0.02685 -0.01238 0.01106 0.00040 136 2S -0.04370 -0.04758 -0.01801 0.02901 -0.00100 137 17 H 1S 0.01504 -0.00164 -0.00430 -0.00759 0.00156 138 2S 0.01510 0.00748 -0.00121 -0.01723 0.00255 139 18 H 1S -0.04233 -0.00511 -0.00098 0.01667 -0.00302 140 2S -0.04784 -0.02045 -0.00561 0.03514 -0.00460 141 19 C 1S -0.00295 -0.00104 -0.00078 0.00189 0.00002 142 2S 0.00249 0.00173 -0.00091 -0.00617 0.00012 143 2PX -0.01171 -0.00381 -0.00172 0.01319 0.00038 144 2PY -0.00299 -0.00232 0.00486 0.00499 0.00019 145 2PZ 0.00631 -0.00508 0.00618 0.00421 -0.00037 146 3S 0.00571 0.00793 0.00201 -0.01165 0.00046 147 3PX 0.00097 -0.00201 0.00184 0.00401 -0.00026 148 3PY 0.00508 -0.00612 0.00216 0.00397 -0.00033 149 3PZ -0.01126 -0.01170 -0.00613 0.01128 -0.00021 150 4XX -0.00407 -0.00187 -0.00233 0.00195 0.00017 151 4YY -0.00132 0.00011 -0.00049 0.00103 -0.00005 152 4ZZ 0.00536 0.00162 0.00295 -0.00261 -0.00013 153 4XY -0.00144 -0.00226 -0.00097 0.00128 0.00005 154 4XZ 0.00099 -0.00012 0.00009 -0.00077 -0.00004 155 4YZ 0.00420 0.00211 0.00116 -0.00190 -0.00013 156 20 O 1S 0.00556 -0.00062 0.00261 0.00000 -0.00011 157 2S -0.01371 0.00429 -0.00615 -0.00350 0.00042 158 2PX 0.01196 -0.01123 0.01569 0.00761 -0.00041 159 2PY 0.00975 -0.00746 -0.00024 0.00962 -0.00050 160 2PZ -0.00861 -0.00202 -0.01398 0.01483 -0.00062 161 3S -0.01695 -0.00307 -0.00702 0.01199 -0.00024 162 3PX 0.00419 -0.00952 0.00980 0.00276 0.00001 163 3PY 0.00760 -0.00312 0.00005 0.00471 -0.00031 164 3PZ -0.00744 0.00076 -0.01286 0.01018 -0.00058 165 4XX -0.00104 -0.00052 -0.00018 -0.00005 0.00009 166 4YY -0.00018 0.00093 -0.00004 -0.00147 0.00005 167 4ZZ 0.00124 0.00194 0.00050 -0.00114 0.00002 168 4XY -0.00066 -0.00022 -0.00059 0.00029 -0.00002 169 4XZ -0.00003 0.00069 -0.00012 -0.00025 0.00001 170 4YZ 0.00008 -0.00065 0.00022 0.00026 -0.00005 171 21 O 1S -0.00181 0.00097 -0.00413 -0.00557 0.00018 172 2S 0.00854 -0.00388 0.01024 0.01137 -0.00024 173 2PX 0.06708 0.05388 0.03251 -0.03902 -0.00362 174 2PY 0.03178 -0.00498 -0.00346 -0.02320 -0.00033 175 2PZ -0.11798 -0.04584 -0.05821 0.05429 0.00283 176 3S -0.00600 -0.01194 0.00838 0.01871 -0.00082 177 3PX 0.05627 0.04317 0.02720 -0.02991 -0.00214 178 3PY 0.01977 -0.00388 -0.00270 -0.01613 -0.00010 179 3PZ -0.08696 -0.04215 -0.04379 0.04703 0.00168 180 4XX -0.00045 0.00235 0.00014 -0.00101 0.00031 181 4YY 0.00237 -0.00096 -0.00038 -0.00103 -0.00009 182 4ZZ 0.00039 -0.00150 0.00017 0.00098 -0.00014 183 4XY 0.00243 0.00262 0.00122 -0.00154 -0.00013 184 4XZ 0.00019 -0.00147 0.00029 0.00043 -0.00004 185 4YZ -0.00436 -0.00098 -0.00181 0.00139 0.00019 186 22 H 1S -0.01804 -0.00697 -0.00916 0.01079 0.00061 187 2S -0.03092 -0.01419 -0.01670 0.01947 0.00073 188 23 H 1S 0.02014 0.00463 0.01192 -0.00920 -0.00042 189 2S 0.03616 0.01482 0.02235 -0.01799 -0.00051 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00082 0.00135 58 4XY -0.00010 0.00014 0.00037 59 4XZ -0.00026 -0.00008 -0.00002 0.00093 60 4YZ 0.00002 0.00016 0.00021 -0.00010 0.00070 61 5 C 1S 0.00152 -0.00488 -0.00078 -0.00089 -0.00446 62 2S -0.00315 0.00856 0.00155 0.00160 0.00885 63 2PX 0.00019 -0.00441 0.00487 0.01221 -0.00290 64 2PY 0.01190 -0.00935 0.00023 -0.00076 0.00320 65 2PZ 0.00205 0.00180 -0.00272 -0.00142 -0.01022 66 3S -0.00604 0.00923 0.00137 0.00057 0.00578 67 3PX 0.00029 -0.00360 0.00313 0.00884 -0.00054 68 3PY 0.00265 -0.00410 -0.00032 0.00094 -0.00023 69 3PZ 0.00109 0.00107 -0.00130 -0.00188 -0.00218 70 4XX 0.00002 -0.00026 -0.00009 -0.00004 -0.00040 71 4YY 0.00092 -0.00047 -0.00002 -0.00016 0.00004 72 4ZZ -0.00075 0.00025 -0.00001 0.00028 -0.00029 73 4XY 0.00012 -0.00020 0.00002 0.00031 0.00012 74 4XZ -0.00034 0.00034 -0.00023 0.00019 -0.00006 75 4YZ 0.00036 -0.00034 -0.00004 -0.00029 0.00036 76 6 C 1S -0.00187 0.00095 -0.00014 0.00030 -0.00126 77 2S 0.00428 -0.00211 0.00041 -0.00041 0.00235 78 2PX 0.00050 -0.00270 0.00262 0.00984 -0.00003 79 2PY -0.00939 0.00311 -0.00096 0.00010 -0.00728 80 2PZ -0.00168 0.00145 -0.00129 -0.00336 -0.00080 81 3S 0.00664 -0.00242 0.00047 -0.00280 0.00372 82 3PX 0.00083 -0.00207 0.00146 0.00745 0.00004 83 3PY -0.00499 0.00131 -0.00021 0.00024 -0.00248 84 3PZ -0.00024 0.00006 -0.00072 -0.00207 -0.00167 85 4XX -0.00016 0.00001 -0.00003 0.00005 -0.00020 86 4YY -0.00006 0.00022 0.00003 0.00006 0.00037 87 4ZZ -0.00026 0.00007 0.00001 -0.00002 -0.00030 88 4XY -0.00002 0.00020 -0.00020 -0.00050 0.00006 89 4XZ -0.00009 -0.00002 -0.00005 0.00008 -0.00004 90 4YZ -0.00018 -0.00004 0.00011 0.00006 0.00032 91 7 H 1S 0.00056 -0.00019 -0.00066 0.00005 0.00034 92 2S 0.00097 -0.00100 -0.00088 0.00020 0.00046 93 8 H 1S -0.00101 0.00141 0.00089 -0.00021 0.00056 94 2S -0.00210 0.00244 0.00108 -0.00128 0.00038 95 9 H 1S -0.00253 -0.00278 0.00093 0.00177 0.00146 96 2S -0.00195 -0.00272 0.00220 -0.00123 0.00170 97 10 H 1S 0.01677 -0.01023 -0.00149 -0.00129 -0.00015 98 2S 0.01585 -0.00819 -0.00096 -0.00255 0.00012 99 11 H 1S -0.00519 0.00641 -0.00004 0.00311 -0.00397 100 2S -0.00501 0.00363 -0.00068 0.00295 -0.00620 101 12 H 1S -0.00256 0.00067 -0.00012 -0.00008 -0.00105 102 2S -0.00367 0.00179 -0.00005 -0.00025 -0.00033 103 13 C 1S -0.00027 -0.00010 -0.00035 0.00071 0.00032 104 2S 0.00068 0.00039 0.00042 -0.00134 -0.00050 105 2PX 0.00041 -0.00160 -0.00126 0.00597 0.00117 106 2PY -0.00144 0.00109 -0.00112 -0.00196 0.00037 107 2PZ -0.00032 0.00164 0.00074 -0.00554 -0.00098 108 3S 0.00211 0.00036 0.00068 -0.00318 -0.00121 109 3PX 0.00035 -0.00173 -0.00043 0.00483 0.00040 110 3PY -0.00123 0.00128 -0.00039 -0.00215 0.00014 111 3PZ -0.00045 0.00100 0.00052 -0.00339 -0.00084 112 4XX -0.00006 0.00005 -0.00006 -0.00014 -0.00002 113 4YY -0.00001 -0.00004 0.00005 -0.00004 -0.00004 114 4ZZ 0.00001 -0.00003 -0.00007 0.00028 0.00009 115 4XY -0.00014 0.00002 0.00008 -0.00023 -0.00009 116 4XZ -0.00005 0.00003 -0.00008 -0.00001 0.00000 117 4YZ 0.00011 0.00006 -0.00010 0.00014 0.00008 118 14 C 1S 0.00030 -0.00040 -0.00030 0.00133 0.00046 119 2S -0.00163 0.00000 0.00115 -0.00340 -0.00102 120 2PX 0.00230 -0.00053 -0.00256 0.00628 0.00228 121 2PY 0.00254 -0.00092 0.00081 0.00370 -0.00019 122 2PZ -0.00132 -0.00191 0.00224 -0.00212 -0.00192 123 3S -0.00349 0.00014 0.00169 -0.00509 -0.00089 124 3PX 0.00239 -0.00061 -0.00125 0.00427 0.00217 125 3PY 0.00015 0.00058 -0.00010 0.00243 0.00066 126 3PZ -0.00106 -0.00054 0.00151 -0.00240 -0.00053 127 4XX -0.00006 -0.00014 -0.00006 0.00030 -0.00009 128 4YY 0.00022 0.00000 0.00001 -0.00006 -0.00001 129 4ZZ -0.00002 0.00011 -0.00004 0.00002 0.00014 130 4XY 0.00014 -0.00012 0.00001 0.00021 -0.00001 131 4XZ -0.00002 0.00013 -0.00014 -0.00018 0.00003 132 4YZ -0.00015 0.00022 0.00001 -0.00042 -0.00004 133 15 H 1S -0.00031 -0.00036 -0.00026 0.00112 0.00019 134 2S -0.00072 -0.00099 -0.00004 0.00219 0.00013 135 16 H 1S -0.00109 0.00185 -0.00064 -0.00265 0.00057 136 2S -0.00032 0.00232 -0.00084 -0.00136 0.00134 137 17 H 1S -0.00149 -0.00038 0.00082 0.00000 0.00059 138 2S -0.00247 -0.00044 0.00063 -0.00035 0.00061 139 18 H 1S -0.00253 0.00841 0.00190 0.00277 0.00117 140 2S -0.00183 0.00852 0.00224 -0.00057 0.00291 141 19 C 1S 0.00013 -0.00009 0.00000 0.00032 -0.00001 142 2S -0.00020 0.00038 -0.00017 -0.00097 -0.00003 143 2PX 0.00001 -0.00032 0.00016 0.00065 0.00012 144 2PY -0.00013 -0.00006 -0.00026 0.00026 0.00011 145 2PZ 0.00013 -0.00008 -0.00029 0.00018 0.00016 146 3S -0.00025 0.00055 -0.00005 -0.00226 -0.00015 147 3PX -0.00006 0.00014 -0.00009 -0.00061 0.00007 148 3PY 0.00013 -0.00010 -0.00015 0.00032 0.00011 149 3PZ 0.00024 0.00015 -0.00053 0.00013 0.00038 150 4XX 0.00001 -0.00002 -0.00004 0.00016 0.00005 151 4YY 0.00004 0.00002 0.00005 0.00002 0.00000 152 4ZZ -0.00004 -0.00003 0.00001 -0.00008 -0.00002 153 4XY -0.00001 0.00002 0.00001 -0.00008 -0.00001 154 4XZ 0.00001 -0.00001 -0.00003 0.00000 -0.00001 155 4YZ 0.00003 -0.00005 0.00002 0.00015 0.00000 156 20 O 1S -0.00010 -0.00013 0.00006 0.00004 -0.00001 157 2S 0.00015 0.00027 -0.00016 -0.00014 -0.00006 158 2PX -0.00023 -0.00004 0.00110 -0.00215 -0.00053 159 2PY 0.00063 -0.00042 0.00055 0.00094 -0.00003 160 2PZ 0.00119 -0.00029 -0.00043 0.00325 0.00062 161 3S 0.00009 0.00061 -0.00022 -0.00047 0.00023 162 3PX -0.00017 0.00009 0.00079 -0.00187 -0.00052 163 3PY 0.00060 -0.00053 0.00051 0.00105 -0.00005 164 3PZ 0.00096 -0.00046 -0.00042 0.00324 0.00055 165 4XX 0.00000 0.00005 0.00002 -0.00014 -0.00002 166 4YY -0.00002 0.00001 -0.00003 -0.00007 -0.00002 167 4ZZ -0.00001 -0.00008 0.00002 0.00015 0.00001 168 4XY 0.00005 -0.00002 -0.00002 0.00012 0.00002 169 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 170 4YZ 0.00000 -0.00003 0.00001 0.00000 -0.00001 171 21 O 1S 0.00029 0.00015 0.00008 -0.00020 -0.00011 172 2S -0.00065 -0.00035 -0.00028 0.00037 0.00029 173 2PX 0.00071 -0.00006 0.00130 0.00015 -0.00049 174 2PY 0.00009 -0.00005 -0.00018 0.00021 -0.00027 175 2PZ 0.00064 0.00108 -0.00016 -0.00124 0.00031 176 3S -0.00061 0.00031 -0.00066 0.00112 -0.00038 177 3PX 0.00030 -0.00043 0.00103 -0.00012 -0.00020 178 3PY -0.00001 0.00008 -0.00028 -0.00018 -0.00031 179 3PZ 0.00074 0.00053 -0.00035 -0.00018 0.00059 180 4XX -0.00012 -0.00004 0.00008 -0.00022 -0.00002 181 4YY 0.00006 -0.00002 -0.00003 -0.00004 0.00003 182 4ZZ 0.00001 0.00001 -0.00003 0.00005 0.00009 183 4XY 0.00001 0.00002 0.00003 -0.00006 0.00001 184 4XZ -0.00004 0.00004 -0.00006 -0.00005 0.00001 185 4YZ -0.00004 0.00008 0.00000 -0.00018 0.00000 186 22 H 1S 0.00002 -0.00009 -0.00012 0.00062 0.00019 187 2S 0.00030 -0.00038 -0.00023 0.00212 0.00039 188 23 H 1S -0.00016 0.00001 -0.00003 -0.00053 -0.00011 189 2S -0.00040 -0.00045 0.00058 0.00041 -0.00051 61 62 63 64 65 61 5 C 1S 2.05290 62 2S -0.06243 0.32641 63 2PX 0.00120 -0.00249 0.35137 64 2PY -0.00072 0.00235 0.00301 0.41844 65 2PZ -0.00196 -0.00561 0.02613 -0.00190 0.40130 66 3S -0.15990 0.24669 -0.00745 0.00483 0.03920 67 3PX -0.00065 0.00160 0.23060 0.01277 -0.02658 68 3PY 0.00402 -0.01763 0.02452 0.13750 0.00442 69 3PZ -0.00770 0.02465 -0.03209 -0.00832 0.11782 70 4XX -0.01190 -0.01401 -0.00015 -0.00198 0.00191 71 4YY -0.01704 -0.00280 -0.00100 0.01252 0.00369 72 4ZZ -0.01813 -0.00104 0.00465 -0.01511 -0.00039 73 4XY 0.00120 -0.00225 0.00334 0.00183 -0.00710 74 4XZ -0.00287 0.00612 -0.00249 -0.00619 0.00566 75 4YZ 0.00198 -0.00330 -0.00808 0.00121 -0.01537 76 6 C 1S 0.01781 -0.03443 0.00511 -0.08052 -0.00202 77 2S -0.03444 0.05851 -0.00527 0.16452 0.00834 78 2PX 0.00480 -0.00470 0.21352 0.00119 -0.06250 79 2PY 0.08053 -0.16447 0.00123 -0.31363 -0.00569 80 2PZ -0.00216 0.00862 -0.06271 0.00588 0.03488 81 3S -0.00601 0.03404 -0.05317 0.12690 -0.01833 82 3PX 0.00265 -0.00356 0.14875 0.01146 -0.04026 83 3PY 0.01410 -0.04371 0.00507 -0.08989 -0.00010 84 3PZ 0.00166 -0.00861 -0.02918 0.01941 0.04377 85 4XX 0.00236 -0.00499 0.00134 -0.00692 0.00080 86 4YY -0.00661 0.01170 0.00010 0.00535 -0.00110 87 4ZZ 0.00323 -0.00729 0.00021 -0.01169 -0.00024 88 4XY 0.00006 -0.00016 -0.01388 -0.00084 -0.00042 89 4XZ 0.00037 -0.00099 0.00088 -0.00155 -0.00028 90 4YZ 0.00025 0.00027 -0.00012 0.00123 -0.01350 91 7 H 1S -0.00832 0.01827 0.00034 0.03383 -0.00233 92 2S -0.01147 0.02491 0.00510 0.06526 -0.01212 93 8 H 1S -0.00112 0.00147 -0.00656 -0.00144 -0.00178 94 2S -0.00165 0.00231 -0.03245 -0.00759 0.00421 95 9 H 1S 0.00205 -0.00448 0.03318 0.00305 -0.00503 96 2S 0.00241 -0.00553 0.02381 -0.00196 -0.00150 97 10 H 1S 0.01136 -0.02339 -0.00180 0.03567 0.02617 98 2S 0.01221 -0.02371 -0.00828 0.06922 0.04315 99 11 H 1S -0.06056 0.11359 0.08643 -0.13524 0.21035 100 2S -0.01331 0.02593 0.08249 -0.11931 0.19552 101 12 H 1S 0.01252 -0.02586 -0.00156 -0.04241 -0.02240 102 2S 0.01479 -0.02558 -0.01477 -0.08397 -0.05028 103 13 C 1S -0.00084 0.00210 0.01379 0.00274 -0.00633 104 2S 0.00129 -0.00197 -0.03170 -0.00472 0.01164 105 2PX -0.00298 0.00654 0.08574 0.01650 -0.03433 106 2PY -0.00007 -0.00092 -0.01727 -0.00687 0.00214 107 2PZ 0.00292 -0.00543 -0.08255 -0.01471 0.03140 108 3S 0.00290 -0.01502 -0.05616 -0.01018 0.04399 109 3PX -0.00201 0.00135 0.07853 0.02008 -0.02250 110 3PY -0.00048 0.00488 -0.03697 -0.00689 0.00070 111 3PZ 0.00096 -0.00674 -0.04830 -0.00666 0.02862 112 4XX -0.00002 -0.00001 -0.00176 -0.00044 0.00038 113 4YY -0.00014 0.00016 -0.00047 0.00068 0.00062 114 4ZZ -0.00031 0.00059 0.00434 0.00054 -0.00212 115 4XY 0.00021 -0.00074 -0.00022 -0.00012 0.00081 116 4XZ -0.00008 -0.00005 -0.00013 0.00042 0.00047 117 4YZ -0.00008 0.00083 0.00028 -0.00006 -0.00108 118 14 C 1S -0.00165 0.00241 0.00385 0.00032 -0.00426 119 2S 0.00153 -0.00638 -0.01233 0.00072 0.01445 120 2PX -0.00518 0.01631 0.01507 0.00213 -0.02329 121 2PY -0.00104 0.00411 0.01123 0.00421 -0.00468 122 2PZ 0.00577 -0.01955 -0.00235 0.00188 0.02068 123 3S 0.00803 -0.00366 -0.02223 -0.00558 0.00253 124 3PX -0.00419 0.01719 0.02282 0.00415 -0.03755 125 3PY -0.00170 0.01091 0.00470 -0.00251 -0.02239 126 3PZ 0.00765 -0.00865 -0.01056 -0.00063 0.00119 127 4XX 0.00007 -0.00034 0.00276 0.00045 0.00008 128 4YY -0.00024 -0.00012 -0.00199 0.00046 0.00137 129 4ZZ -0.00112 0.00104 0.00218 -0.00012 -0.00227 130 4XY 0.00000 -0.00024 0.00519 0.00114 -0.00094 131 4XZ 0.00026 -0.00036 -0.00572 -0.00013 0.00240 132 4YZ -0.00006 0.00025 -0.00510 -0.00092 0.00166 133 15 H 1S -0.00037 -0.00078 0.02121 0.00270 -0.00652 134 2S -0.00065 -0.00244 0.04966 0.01034 -0.00921 135 16 H 1S -0.00198 0.00557 -0.01976 -0.00505 -0.00143 136 2S -0.00270 0.01084 -0.02414 -0.00552 -0.01452 137 17 H 1S -0.00049 0.00033 -0.00179 0.00218 -0.00004 138 2S -0.00106 -0.00014 -0.01302 0.00388 0.00673 139 18 H 1S -0.00793 0.01926 -0.02132 -0.01515 -0.02293 140 2S -0.01143 0.02843 -0.06194 -0.02267 -0.03943 141 19 C 1S -0.00034 0.00090 0.00461 0.00075 -0.00101 142 2S 0.00056 -0.00215 -0.01316 -0.00225 0.00217 143 2PX -0.00061 0.00204 0.00884 0.00201 -0.00031 144 2PY -0.00003 0.00059 -0.00296 -0.00027 0.00150 145 2PZ 0.00123 -0.00251 -0.01086 0.00057 -0.00126 146 3S 0.00235 -0.00312 -0.02698 -0.00130 0.00530 147 3PX -0.00192 0.00140 -0.01850 -0.00129 0.00298 148 3PY 0.00019 0.00021 -0.00460 -0.00034 -0.00108 149 3PZ -0.00036 -0.00030 -0.01426 0.00214 -0.00353 150 4XX -0.00034 0.00015 0.00204 0.00043 -0.00054 151 4YY -0.00001 0.00006 0.00105 0.00016 -0.00046 152 4ZZ 0.00026 -0.00003 -0.00164 -0.00036 0.00031 153 4XY -0.00004 -0.00022 -0.00179 -0.00016 0.00051 154 4XZ 0.00020 -0.00013 -0.00076 -0.00013 0.00024 155 4YZ 0.00004 0.00032 0.00215 0.00010 -0.00053 156 20 O 1S 0.00021 -0.00027 -0.00029 0.00000 0.00028 157 2S 0.00022 -0.00044 0.00282 0.00105 0.00013 158 2PX 0.00079 -0.00237 -0.02965 -0.00217 0.01124 159 2PY -0.00026 0.00150 0.00837 0.00270 -0.00148 160 2PZ -0.00166 0.00483 0.03856 0.00443 -0.01355 161 3S -0.00296 0.00496 -0.01025 -0.00464 -0.00515 162 3PX 0.00102 -0.00351 -0.02572 -0.00140 0.01296 163 3PY 0.00105 -0.00007 0.01606 0.00349 -0.00285 164 3PZ -0.00208 0.00442 0.04190 0.00613 -0.01415 165 4XX 0.00041 -0.00028 -0.00176 -0.00022 0.00093 166 4YY 0.00015 -0.00032 -0.00069 0.00031 0.00075 167 4ZZ 0.00035 -0.00028 0.00337 0.00072 -0.00077 168 4XY -0.00006 0.00014 0.00108 0.00012 -0.00055 169 4XZ -0.00002 -0.00004 -0.00040 -0.00005 0.00013 170 4YZ 0.00011 -0.00001 -0.00025 0.00000 0.00001 171 21 O 1S 0.00007 0.00078 0.00340 -0.00021 -0.00149 172 2S 0.00091 -0.00133 -0.00931 0.00049 0.00057 173 2PX 0.00025 0.00744 0.02456 -0.00037 -0.00707 174 2PY 0.00058 0.00020 -0.00234 -0.00334 0.00220 175 2PZ -0.00193 -0.00858 -0.01013 0.00402 -0.00208 176 3S -0.00463 -0.00373 -0.01773 -0.00091 0.01870 177 3PX 0.00187 0.00461 0.01579 0.00012 -0.00846 178 3PY -0.00051 -0.00094 -0.00960 -0.00262 0.00728 179 3PZ -0.00210 -0.00338 -0.00187 0.00373 -0.00624 180 4XX 0.00035 -0.00057 -0.00007 0.00017 0.00002 181 4YY 0.00026 0.00019 -0.00172 -0.00004 -0.00053 182 4ZZ 0.00021 0.00085 0.00043 -0.00016 -0.00188 183 4XY 0.00009 0.00035 0.00058 -0.00016 -0.00058 184 4XZ 0.00010 -0.00004 -0.00191 -0.00012 0.00036 185 4YZ -0.00005 -0.00052 -0.00169 0.00001 0.00024 186 22 H 1S -0.00080 0.00089 0.00911 0.00160 -0.00180 187 2S -0.00084 0.00138 0.03139 0.00480 -0.00851 188 23 H 1S 0.00112 -0.00204 -0.01248 -0.00171 0.00235 189 2S 0.00232 -0.00178 0.01504 -0.00481 0.00371 66 67 68 69 70 66 3S 0.24337 67 3PX -0.00882 0.15967 68 3PY 0.00215 0.02030 0.05885 69 3PZ 0.01810 -0.03452 -0.00842 0.04986 70 4XX -0.00972 -0.00032 0.00011 -0.00028 0.00077 71 4YY -0.00297 -0.00081 0.00290 0.00080 0.00015 72 4ZZ 0.00100 0.00244 -0.00343 -0.00036 0.00021 73 4XY -0.00449 0.00323 -0.00001 -0.00219 0.00013 74 4XZ 0.00507 -0.00186 -0.00216 0.00233 -0.00015 75 4YZ -0.00610 -0.00344 -0.00027 -0.00286 0.00008 76 6 C 1S -0.00607 0.00266 -0.01414 0.00173 0.00236 77 2S 0.03415 -0.00360 0.04380 -0.00880 -0.00499 78 2PX -0.05265 0.14876 -0.00397 -0.02902 0.00120 79 2PY -0.12724 -0.01036 -0.09010 -0.01933 0.00693 80 2PZ -0.01804 -0.04043 0.00003 0.04379 0.00078 81 3S -0.01283 -0.03099 0.01611 -0.00113 -0.00340 82 3PX -0.03089 0.10504 0.00177 -0.02491 0.00076 83 3PY -0.01623 -0.00115 -0.01584 -0.01041 0.00161 84 3PZ -0.00104 -0.02495 0.01032 0.01960 0.00030 85 4XX -0.00339 0.00084 -0.00159 0.00029 0.00032 86 4YY 0.01116 0.00055 0.00235 0.00058 -0.00044 87 4ZZ -0.00844 -0.00047 -0.00477 0.00014 0.00033 88 4XY -0.00112 -0.00939 -0.00173 0.00198 0.00004 89 4XZ -0.00175 0.00113 -0.00031 -0.00062 0.00000 90 4YZ -0.00433 0.00159 -0.00053 -0.00289 -0.00005 91 7 H 1S 0.05608 0.00158 0.03319 -0.00043 -0.00039 92 2S 0.06000 0.00642 0.04587 -0.00435 -0.00089 93 8 H 1S 0.02173 -0.01206 -0.00512 -0.00955 0.00017 94 2S 0.02139 -0.03308 -0.00999 -0.00108 0.00010 95 9 H 1S -0.01447 0.02811 0.00250 0.00439 0.00077 96 2S -0.01314 0.01666 0.00036 0.00718 0.00041 97 10 H 1S -0.06041 -0.00127 -0.00104 0.01693 0.00000 98 2S -0.05667 -0.00681 0.00477 0.02165 0.00033 99 11 H 1S 0.11452 0.03141 -0.04023 0.06220 -0.00331 100 2S 0.05238 0.02979 -0.02611 0.04668 -0.00010 101 12 H 1S -0.05644 0.00061 -0.02001 0.00139 0.00089 102 2S -0.06154 -0.00479 -0.03690 -0.00006 0.00152 103 13 C 1S 0.00122 0.01026 0.00121 -0.00551 -0.00011 104 2S -0.00297 -0.02293 -0.00410 0.00993 0.00029 105 2PX 0.02272 0.07371 0.02358 -0.04020 -0.00026 106 2PY 0.01379 -0.02088 -0.00588 0.00138 -0.00042 107 2PZ -0.01909 -0.07370 -0.02764 0.03312 0.00059 108 3S -0.01984 -0.04714 -0.01384 0.02670 0.00070 109 3PX 0.01488 0.06338 0.02252 -0.02937 -0.00020 110 3PY 0.00739 -0.03117 -0.00756 0.00872 -0.00011 111 3PZ -0.00782 -0.04478 -0.01342 0.02143 0.00042 112 4XX -0.00017 -0.00197 -0.00086 0.00062 0.00000 113 4YY 0.00009 -0.00014 0.00062 0.00053 0.00001 114 4ZZ 0.00078 0.00366 0.00055 -0.00186 -0.00005 115 4XY 0.00093 -0.00091 0.00041 -0.00015 -0.00004 116 4XZ 0.00192 0.00016 0.00078 -0.00086 -0.00002 117 4YZ -0.00072 0.00072 -0.00085 -0.00052 0.00003 118 14 C 1S 0.00037 0.00534 0.00228 -0.00267 -0.00059 119 2S 0.00156 -0.01274 -0.00070 0.00757 0.00050 120 2PX -0.01665 0.02684 -0.00625 -0.00680 0.00065 121 2PY -0.01400 0.01832 0.00674 -0.00007 0.00025 122 2PZ 0.00616 -0.01298 0.01500 0.01139 -0.00030 123 3S 0.01024 -0.02368 0.00209 0.00859 0.00023 124 3PX -0.01498 0.02832 -0.00597 -0.01098 0.00004 125 3PY 0.00016 0.01059 -0.00084 -0.00678 -0.00002 126 3PZ 0.00417 -0.01405 0.00437 0.00457 -0.00031 127 4XX -0.00210 0.00110 0.00057 0.00111 -0.00002 128 4YY -0.00058 -0.00116 -0.00009 0.00059 0.00002 129 4ZZ 0.00278 0.00223 -0.00009 -0.00240 -0.00004 130 4XY 0.00130 0.00396 0.00135 -0.00203 -0.00001 131 4XZ 0.00071 -0.00361 -0.00077 0.00097 0.00008 132 4YZ -0.00034 -0.00463 -0.00189 0.00175 0.00003 133 15 H 1S 0.01213 0.01794 0.01036 -0.00955 -0.00037 134 2S 0.01685 0.03844 0.01817 -0.01731 -0.00049 135 16 H 1S 0.00735 -0.01479 -0.01301 -0.00215 0.00022 136 2S 0.00646 -0.01423 -0.01690 -0.00597 0.00007 137 17 H 1S 0.01417 0.00068 0.01243 -0.00280 -0.00014 138 2S 0.02234 -0.00716 0.01650 -0.00298 -0.00035 139 18 H 1S 0.02325 -0.01542 -0.02532 -0.01107 -0.00101 140 2S 0.02768 -0.04126 -0.03329 -0.01122 -0.00135 141 19 C 1S 0.00049 0.00385 -0.00007 -0.00106 -0.00017 142 2S 0.00330 -0.01057 -0.00109 0.00144 0.00013 143 2PX -0.00291 0.00895 0.00184 -0.00129 -0.00032 144 2PY -0.00700 -0.00125 -0.00219 0.00365 0.00001 145 2PZ -0.00966 -0.00619 0.00209 0.00255 0.00095 146 3S 0.00314 -0.02333 -0.00235 0.00580 0.00013 147 3PX -0.00092 -0.01256 -0.00098 0.00434 -0.00015 148 3PY -0.00632 -0.00259 -0.00183 0.00331 0.00008 149 3PZ 0.00179 -0.00504 0.00212 -0.00322 0.00034 150 4XX 0.00151 0.00223 0.00037 -0.00153 -0.00001 151 4YY 0.00021 0.00111 0.00016 -0.00055 -0.00005 152 4ZZ -0.00186 -0.00218 -0.00039 0.00169 0.00006 153 4XY 0.00126 -0.00112 0.00016 -0.00004 0.00002 154 4XZ 0.00004 -0.00068 -0.00014 0.00027 0.00001 155 4YZ -0.00142 0.00133 0.00003 0.00044 -0.00001 156 20 O 1S -0.00234 -0.00023 -0.00012 0.00240 0.00007 157 2S 0.00791 0.00161 0.00126 -0.00657 -0.00029 158 2PX -0.00660 -0.02585 -0.00229 0.01656 -0.00008 159 2PY -0.00931 0.00790 0.00285 0.00256 0.00010 160 2PZ -0.01337 0.03877 0.00037 -0.00917 -0.00014 161 3S 0.00597 -0.00312 -0.00115 -0.00544 -0.00045 162 3PX -0.00257 -0.02332 -0.00207 0.01258 0.00006 163 3PY -0.00785 0.01237 0.00280 -0.00009 0.00008 164 3PZ -0.00569 0.03935 0.00402 -0.01252 -0.00018 165 4XX -0.00030 -0.00164 -0.00067 0.00066 0.00001 166 4YY 0.00094 -0.00073 0.00017 -0.00002 0.00000 167 4ZZ 0.00007 0.00240 0.00092 -0.00085 0.00000 168 4XY -0.00013 0.00112 0.00004 -0.00059 0.00002 169 4XZ 0.00063 -0.00016 0.00037 -0.00022 0.00000 170 4YZ 0.00033 -0.00029 0.00019 -0.00001 0.00000 171 21 O 1S 0.00388 0.00015 -0.00072 -0.00262 0.00009 172 2S -0.00974 -0.00177 0.00046 0.00602 -0.00010 173 2PX -0.02439 0.00674 -0.00279 0.01072 -0.00094 174 2PY 0.00490 -0.00746 -0.00332 0.00458 0.00026 175 2PZ 0.05174 0.00929 0.01193 -0.03450 0.00008 176 3S -0.00979 -0.00556 0.00257 0.00957 -0.00009 177 3PX -0.02069 0.00340 -0.00208 0.00917 -0.00060 178 3PY 0.00314 -0.01092 -0.00251 0.00561 0.00022 179 3PZ 0.03378 0.01261 0.00747 -0.02583 0.00009 180 4XX 0.00105 -0.00027 0.00037 -0.00030 -0.00001 181 4YY 0.00008 -0.00147 -0.00040 0.00041 0.00001 182 4ZZ -0.00073 0.00040 -0.00061 -0.00028 0.00000 183 4XY -0.00087 -0.00006 -0.00032 0.00032 -0.00006 184 4XZ -0.00085 -0.00131 -0.00046 0.00067 0.00004 185 4YZ 0.00219 -0.00083 0.00031 -0.00102 0.00000 186 22 H 1S 0.00459 0.01007 0.00179 -0.00574 -0.00021 187 2S 0.00663 0.02988 0.00472 -0.01445 -0.00016 188 23 H 1S -0.00875 -0.01217 -0.00071 0.00718 0.00062 189 2S -0.01709 0.00293 -0.00193 0.00980 0.00052 71 72 73 74 75 71 4YY 0.00105 72 4ZZ -0.00056 0.00113 73 4XY 0.00009 -0.00018 0.00075 74 4XZ -0.00020 0.00018 0.00004 0.00059 75 4YZ 0.00007 -0.00018 0.00029 -0.00035 0.00144 76 6 C 1S -0.00661 0.00323 -0.00002 0.00037 -0.00023 77 2S 0.01171 -0.00730 0.00008 -0.00099 -0.00031 78 2PX 0.00022 0.00017 0.01386 0.00083 0.00012 79 2PY -0.00537 0.01169 -0.00071 0.00154 0.00129 80 2PZ -0.00105 -0.00029 0.00043 -0.00035 0.01350 81 3S 0.01117 -0.00844 0.00105 -0.00178 0.00429 82 3PX 0.00063 -0.00047 0.00936 0.00110 -0.00159 83 3PY -0.00236 0.00476 -0.00166 0.00033 -0.00051 84 3PZ 0.00058 0.00011 -0.00197 -0.00062 0.00289 85 4XX -0.00044 0.00033 -0.00003 -0.00001 0.00004 86 4YY -0.00016 -0.00010 -0.00011 0.00011 0.00005 87 4ZZ -0.00010 0.00038 0.00021 0.00005 0.00002 88 4XY 0.00011 -0.00020 0.00008 0.00014 0.00044 89 4XZ 0.00011 0.00005 -0.00014 0.00001 0.00021 90 4YZ -0.00005 -0.00002 0.00044 -0.00022 0.00103 91 7 H 1S -0.00131 -0.00069 -0.00008 -0.00035 0.00191 92 2S -0.00129 -0.00095 -0.00053 -0.00097 0.00240 93 8 H 1S -0.00030 0.00020 0.00181 0.00060 -0.00038 94 2S -0.00062 0.00058 0.00156 0.00052 -0.00042 95 9 H 1S -0.00019 -0.00037 -0.00093 -0.00148 -0.00004 96 2S -0.00027 0.00037 -0.00245 -0.00267 0.00017 97 10 H 1S 0.00780 -0.00400 0.00092 -0.00189 0.00538 98 2S 0.00840 -0.00656 0.00112 -0.00214 0.00311 99 11 H 1S -0.00363 0.00639 -0.00492 0.00694 -0.01269 100 2S -0.00316 0.00655 -0.00464 0.00516 -0.01226 101 12 H 1S 0.00185 0.00093 0.00342 -0.00005 0.00840 102 2S -0.00137 0.00231 0.00370 0.00028 0.00886 103 13 C 1S -0.00009 0.00011 0.00000 0.00005 0.00002 104 2S 0.00018 -0.00031 -0.00018 0.00000 0.00036 105 2PX 0.00034 -0.00056 0.00047 0.00112 -0.00012 106 2PY -0.00081 0.00159 -0.00117 -0.00064 0.00010 107 2PZ -0.00024 0.00051 0.00021 -0.00091 0.00025 108 3S 0.00124 -0.00085 -0.00055 -0.00040 -0.00066 109 3PX 0.00035 -0.00028 0.00063 0.00047 -0.00116 110 3PY -0.00077 0.00070 -0.00012 -0.00009 0.00089 111 3PZ -0.00006 0.00039 -0.00038 -0.00063 -0.00068 112 4XX -0.00001 0.00007 0.00013 0.00001 -0.00002 113 4YY 0.00000 -0.00003 -0.00008 -0.00003 0.00004 114 4ZZ 0.00001 -0.00003 0.00006 0.00006 -0.00004 115 4XY -0.00011 0.00022 -0.00033 -0.00020 -0.00002 116 4XZ -0.00006 0.00006 -0.00029 -0.00004 0.00009 117 4YZ 0.00011 -0.00019 0.00032 0.00023 0.00000 118 14 C 1S 0.00002 -0.00085 0.00097 0.00064 -0.00005 119 2S -0.00049 0.00067 -0.00168 -0.00125 0.00002 120 2PX 0.00241 -0.00420 0.00568 0.00436 -0.00018 121 2PY 0.00099 -0.00180 0.00164 0.00115 0.00003 122 2PZ -0.00236 0.00343 -0.00541 -0.00473 0.00023 123 3S -0.00218 0.00263 -0.00335 -0.00251 0.00137 124 3PX 0.00167 -0.00279 0.00471 0.00261 0.00072 125 3PY -0.00003 -0.00098 0.00240 0.00143 0.00053 126 3PZ -0.00148 0.00194 -0.00305 -0.00297 0.00103 127 4XX -0.00003 0.00031 -0.00019 -0.00012 -0.00004 128 4YY 0.00011 -0.00014 0.00003 0.00005 0.00002 129 4ZZ -0.00001 -0.00015 0.00022 0.00011 -0.00002 130 4XY 0.00006 0.00003 -0.00004 -0.00004 0.00001 131 4XZ 0.00006 -0.00029 0.00012 0.00017 0.00000 132 4YZ -0.00001 0.00007 0.00001 0.00001 -0.00002 133 15 H 1S -0.00033 0.00058 -0.00134 -0.00031 -0.00005 134 2S -0.00053 0.00101 -0.00199 -0.00078 -0.00072 135 16 H 1S 0.00039 -0.00082 0.00147 0.00126 0.00001 136 2S 0.00068 -0.00192 0.00328 0.00196 0.00044 137 17 H 1S 0.00013 0.00052 -0.00086 -0.00008 -0.00089 138 2S -0.00002 0.00088 -0.00266 -0.00017 -0.00162 139 18 H 1S 0.00035 -0.00143 0.00044 -0.00077 0.00075 140 2S 0.00045 -0.00236 0.00075 -0.00043 0.00216 141 19 C 1S 0.00005 -0.00003 0.00018 0.00019 -0.00006 142 2S -0.00020 0.00014 -0.00055 -0.00034 0.00018 143 2PX 0.00015 -0.00041 0.00044 0.00044 -0.00014 144 2PY -0.00006 -0.00017 0.00019 0.00027 -0.00011 145 2PZ -0.00001 -0.00048 -0.00013 0.00011 0.00020 146 3S -0.00024 0.00048 -0.00121 -0.00084 0.00032 147 3PX 0.00014 -0.00012 -0.00058 0.00011 0.00023 148 3PY 0.00014 -0.00022 0.00035 0.00019 0.00014 149 3PZ 0.00007 -0.00100 -0.00007 0.00053 0.00032 150 4XX -0.00001 -0.00014 0.00011 0.00009 -0.00001 151 4YY -0.00001 -0.00006 0.00005 0.00002 -0.00001 152 4ZZ 0.00003 0.00017 -0.00010 -0.00010 0.00000 153 4XY 0.00000 -0.00011 0.00014 0.00005 -0.00003 154 4XZ 0.00001 0.00003 -0.00003 -0.00001 0.00001 155 4YZ 0.00002 0.00012 -0.00016 -0.00007 0.00003 156 20 O 1S 0.00001 -0.00005 0.00022 -0.00004 -0.00009 157 2S -0.00009 0.00018 -0.00063 -0.00005 0.00005 158 2PX 0.00028 -0.00033 0.00150 -0.00023 -0.00068 159 2PY 0.00042 -0.00047 0.00015 0.00015 -0.00004 160 2PZ 0.00003 -0.00096 -0.00061 0.00072 0.00048 161 3S -0.00021 -0.00021 -0.00068 0.00046 0.00103 162 3PX 0.00022 -0.00023 0.00100 -0.00022 -0.00074 163 3PY 0.00037 -0.00029 0.00035 -0.00003 -0.00025 164 3PZ 0.00011 -0.00074 -0.00026 0.00068 0.00023 165 4XX -0.00001 0.00000 -0.00001 -0.00003 -0.00002 166 4YY -0.00001 0.00003 -0.00008 -0.00005 -0.00004 167 4ZZ 0.00000 0.00004 -0.00002 -0.00004 -0.00007 168 4XY 0.00001 -0.00002 -0.00002 0.00002 0.00004 169 4XZ -0.00001 0.00001 -0.00008 0.00000 0.00001 170 4YZ 0.00003 -0.00001 0.00010 0.00002 -0.00002 171 21 O 1S 0.00016 0.00048 -0.00015 -0.00024 0.00006 172 2S -0.00030 -0.00106 0.00044 0.00046 0.00006 173 2PX 0.00032 0.00324 -0.00260 -0.00175 0.00026 174 2PY 0.00040 0.00101 -0.00057 -0.00064 0.00007 175 2PZ -0.00068 -0.00403 0.00306 0.00179 -0.00010 176 3S -0.00011 -0.00151 0.00008 0.00142 -0.00087 177 3PX 0.00005 0.00246 -0.00211 -0.00164 0.00058 178 3PY 0.00033 0.00066 -0.00079 -0.00035 0.00000 179 3PZ -0.00017 -0.00342 0.00301 0.00178 -0.00004 180 4XX -0.00011 0.00007 -0.00013 -0.00015 0.00003 181 4YY 0.00004 0.00003 -0.00001 -0.00004 0.00009 182 4ZZ 0.00003 -0.00003 0.00018 0.00008 0.00004 183 4XY 0.00000 0.00014 -0.00010 -0.00007 0.00004 184 4XZ 0.00003 -0.00004 0.00003 0.00006 0.00001 185 4YZ -0.00007 -0.00012 0.00005 0.00002 0.00001 186 22 H 1S 0.00000 -0.00058 0.00049 0.00046 -0.00007 187 2S 0.00004 -0.00119 0.00152 0.00099 -0.00027 188 23 H 1S -0.00005 0.00043 -0.00054 -0.00047 0.00010 189 2S -0.00009 0.00143 0.00007 -0.00077 -0.00042 76 77 78 79 80 76 6 C 1S 2.05290 77 2S -0.06247 0.32652 78 2PX 0.00119 -0.00245 0.35107 79 2PY 0.00074 -0.00241 -0.00324 0.41854 80 2PZ -0.00194 -0.00563 0.02624 0.00197 0.40135 81 3S -0.15981 0.24654 -0.00725 -0.00483 0.03919 82 3PX -0.00067 0.00165 0.23026 -0.01226 -0.02657 83 3PY -0.00406 0.01770 -0.02393 0.13722 -0.00458 84 3PZ -0.00773 0.02470 -0.03196 0.00810 0.11780 85 4XX -0.01189 -0.01403 -0.00016 0.00197 0.00185 86 4YY -0.01706 -0.00277 -0.00096 -0.01248 0.00381 87 4ZZ -0.01812 -0.00106 0.00460 0.01512 -0.00044 88 4XY -0.00117 0.00218 -0.00332 0.00189 0.00711 89 4XZ -0.00286 0.00612 -0.00257 0.00619 0.00556 90 4YZ -0.00199 0.00333 0.00808 0.00135 0.01540 91 7 H 1S 0.01138 -0.02345 -0.00158 -0.03570 0.02627 92 2S 0.01223 -0.02373 -0.00779 -0.06934 0.04329 93 8 H 1S 0.00201 -0.00440 0.03328 -0.00285 -0.00524 94 2S 0.00239 -0.00550 0.02424 0.00210 -0.00186 95 9 H 1S -0.00111 0.00145 -0.00644 0.00141 -0.00180 96 2S -0.00165 0.00229 -0.03226 0.00741 0.00415 97 10 H 1S -0.00832 0.01827 0.00062 -0.03384 -0.00232 98 2S -0.01147 0.02489 0.00571 -0.06520 -0.01214 99 11 H 1S 0.01253 -0.02586 -0.00169 0.04237 -0.02248 100 2S 0.01477 -0.02555 -0.01494 0.08375 -0.05043 101 12 H 1S -0.06054 0.11356 0.08584 0.13595 0.21020 102 2S -0.01327 0.02583 0.08193 0.12003 0.19541 103 13 C 1S -0.00163 0.00240 0.00379 -0.00030 -0.00422 104 2S 0.00150 -0.00633 -0.01235 -0.00072 0.01435 105 2PX -0.00515 0.01630 0.01494 -0.00216 -0.02312 106 2PY 0.00108 -0.00421 -0.01113 0.00418 0.00473 107 2PZ 0.00572 -0.01949 -0.00234 -0.00171 0.02051 108 3S 0.00796 -0.00361 -0.02126 0.00507 0.00215 109 3PX -0.00416 0.01721 0.02238 -0.00410 -0.03724 110 3PY 0.00174 -0.01100 -0.00445 -0.00226 0.02226 111 3PZ 0.00762 -0.00863 -0.01023 0.00061 0.00105 112 4XX 0.00006 -0.00032 0.00274 -0.00043 0.00006 113 4YY -0.00024 -0.00011 -0.00196 -0.00046 0.00134 114 4ZZ -0.00111 0.00103 0.00211 0.00011 -0.00221 115 4XY 0.00000 0.00023 -0.00516 0.00110 0.00095 116 4XZ 0.00026 -0.00036 -0.00565 0.00011 0.00236 117 4YZ 0.00005 -0.00024 0.00506 -0.00089 -0.00167 118 14 C 1S -0.00084 0.00212 0.01383 -0.00271 -0.00635 119 2S 0.00129 -0.00199 -0.03175 0.00460 0.01164 120 2PX -0.00301 0.00662 0.08512 -0.01606 -0.03414 121 2PY 0.00005 0.00092 0.01673 -0.00669 -0.00197 122 2PZ 0.00292 -0.00546 -0.08189 0.01424 0.03117 123 3S 0.00292 -0.01512 -0.05650 0.01035 0.04413 124 3PX -0.00204 0.00143 0.07796 -0.01965 -0.02239 125 3PY 0.00048 -0.00489 0.03651 -0.00640 -0.00060 126 3PZ 0.00097 -0.00675 -0.04787 0.00642 0.02840 127 4XX -0.00002 -0.00001 -0.00175 0.00044 0.00037 128 4YY -0.00014 0.00016 -0.00047 -0.00069 0.00063 129 4ZZ -0.00031 0.00060 0.00432 -0.00052 -0.00212 130 4XY -0.00021 0.00074 0.00019 -0.00013 -0.00079 131 4XZ -0.00008 -0.00005 -0.00012 -0.00043 0.00047 132 4YZ 0.00008 -0.00082 -0.00023 -0.00005 0.00105 133 15 H 1S -0.00193 0.00549 -0.01959 0.00483 -0.00132 134 2S -0.00263 0.01074 -0.02398 0.00516 -0.01426 135 16 H 1S -0.00037 -0.00079 0.02118 -0.00256 -0.00652 136 2S -0.00064 -0.00245 0.04968 -0.00999 -0.00926 137 17 H 1S -0.00792 0.01927 -0.02153 0.01500 -0.02284 138 2S -0.01141 0.02839 -0.06207 0.02224 -0.03925 139 18 H 1S -0.00049 0.00034 -0.00190 -0.00216 -0.00001 140 2S -0.00105 -0.00016 -0.01322 -0.00389 0.00679 141 19 C 1S -0.00034 0.00091 0.00459 -0.00073 -0.00101 142 2S 0.00056 -0.00215 -0.01310 0.00218 0.00219 143 2PX -0.00062 0.00205 0.00878 -0.00196 -0.00031 144 2PY 0.00004 -0.00060 0.00289 -0.00025 -0.00148 145 2PZ 0.00122 -0.00250 -0.01085 -0.00061 -0.00122 146 3S 0.00236 -0.00315 -0.02674 0.00115 0.00528 147 3PX -0.00192 0.00139 -0.01849 0.00121 0.00300 148 3PY -0.00019 -0.00022 0.00445 -0.00035 0.00109 149 3PZ -0.00037 -0.00027 -0.01436 -0.00219 -0.00347 150 4XX -0.00034 0.00015 0.00202 -0.00042 -0.00053 151 4YY -0.00001 0.00006 0.00102 -0.00015 -0.00045 152 4ZZ 0.00026 -0.00003 -0.00161 0.00035 0.00030 153 4XY 0.00004 0.00022 0.00177 -0.00014 -0.00050 154 4XZ 0.00020 -0.00013 -0.00076 0.00012 0.00024 155 4YZ -0.00004 -0.00032 -0.00214 0.00009 0.00052 156 20 O 1S 0.00007 0.00077 0.00338 0.00022 -0.00148 157 2S 0.00090 -0.00132 -0.00922 -0.00052 0.00056 158 2PX 0.00026 0.00735 0.02440 0.00046 -0.00701 159 2PY -0.00060 -0.00023 0.00229 -0.00334 -0.00217 160 2PZ -0.00194 -0.00847 -0.01017 -0.00404 -0.00200 161 3S -0.00466 -0.00368 -0.01780 0.00092 0.01864 162 3PX 0.00189 0.00453 0.01574 -0.00005 -0.00840 163 3PY 0.00050 0.00093 0.00957 -0.00262 -0.00727 164 3PZ -0.00211 -0.00329 -0.00193 -0.00373 -0.00615 165 4XX 0.00036 -0.00057 -0.00007 -0.00016 0.00001 166 4YY 0.00027 0.00019 -0.00169 0.00003 -0.00053 167 4ZZ 0.00021 0.00083 0.00043 0.00015 -0.00187 168 4XY -0.00009 -0.00034 -0.00058 -0.00016 0.00058 169 4XZ 0.00010 -0.00004 -0.00190 0.00011 0.00036 170 4YZ 0.00005 0.00052 0.00169 0.00002 -0.00025 171 21 O 1S 0.00021 -0.00027 -0.00028 0.00000 0.00028 172 2S 0.00022 -0.00044 0.00277 -0.00104 0.00016 173 2PX 0.00079 -0.00239 -0.02922 0.00201 0.01109 174 2PY 0.00026 -0.00148 -0.00811 0.00263 0.00140 175 2PZ -0.00166 0.00488 0.03793 -0.00421 -0.01334 176 3S -0.00294 0.00494 -0.01026 0.00456 -0.00512 177 3PX 0.00101 -0.00352 -0.02540 0.00125 0.01286 178 3PY -0.00105 0.00008 -0.01580 0.00335 0.00279 179 3PZ -0.00208 0.00446 0.04133 -0.00590 -0.01395 180 4XX 0.00041 -0.00027 -0.00174 0.00020 0.00092 181 4YY 0.00015 -0.00032 -0.00069 -0.00032 0.00075 182 4ZZ 0.00035 -0.00028 0.00334 -0.00070 -0.00076 183 4XY 0.00006 -0.00014 -0.00106 0.00011 0.00055 184 4XZ -0.00002 -0.00004 -0.00040 0.00005 0.00013 185 4YZ -0.00011 0.00001 0.00026 0.00000 -0.00002 186 22 H 1S -0.00080 0.00092 0.00903 -0.00155 -0.00178 187 2S -0.00085 0.00144 0.03116 -0.00463 -0.00847 188 23 H 1S 0.00112 -0.00206 -0.01238 0.00166 0.00232 189 2S 0.00232 -0.00181 0.01513 0.00488 0.00361 81 82 83 84 85 81 3S 0.24295 82 3PX -0.00871 0.15930 83 3PY -0.00213 -0.01963 0.05856 84 3PZ 0.01825 -0.03437 0.00817 0.04971 85 4XX -0.00975 -0.00031 -0.00011 -0.00029 0.00077 86 4YY -0.00293 -0.00082 -0.00288 0.00084 0.00015 87 4ZZ 0.00100 0.00244 0.00342 -0.00038 0.00021 88 4XY 0.00446 -0.00322 -0.00002 0.00218 -0.00013 89 4XZ 0.00502 -0.00190 0.00217 0.00232 -0.00015 90 4YZ 0.00613 0.00344 -0.00023 0.00287 -0.00008 91 7 H 1S -0.06040 -0.00126 0.00106 0.01693 0.00000 92 2S -0.05662 -0.00668 -0.00482 0.02164 0.00033 93 8 H 1S -0.01435 0.02823 -0.00235 0.00427 0.00075 94 2S -0.01295 0.01704 -0.00036 0.00690 0.00038 95 9 H 1S 0.02177 -0.01198 0.00500 -0.00960 0.00019 96 2S 0.02153 -0.03290 0.00967 -0.00123 0.00011 97 10 H 1S 0.05612 0.00181 -0.03319 -0.00044 -0.00040 98 2S 0.06005 0.00682 -0.04585 -0.00440 -0.00090 99 11 H 1S -0.05648 0.00061 0.01996 0.00137 0.00092 100 2S -0.06152 -0.00471 0.03673 -0.00017 0.00155 101 12 H 1S 0.11449 0.03118 0.04046 0.06216 -0.00335 102 2S 0.05238 0.02954 0.02632 0.04666 -0.00015 103 13 C 1S 0.00024 0.00528 -0.00219 -0.00257 -0.00058 104 2S 0.00177 -0.01268 0.00057 0.00743 0.00048 105 2PX -0.01723 0.02658 0.00660 -0.00642 0.00071 106 2PY 0.01346 -0.01816 0.00663 0.00033 -0.00026 107 2PZ 0.00685 -0.01279 -0.01522 0.01101 -0.00037 108 3S 0.01059 -0.02283 -0.00261 0.00813 0.00020 109 3PX -0.01532 0.02791 0.00631 -0.01067 0.00009 110 3PY -0.00014 -0.01040 -0.00092 0.00670 0.00000 111 3PZ 0.00455 -0.01374 -0.00462 0.00432 -0.00035 112 4XX -0.00208 0.00109 -0.00055 0.00110 -0.00002 113 4YY -0.00054 -0.00113 0.00007 0.00056 0.00002 114 4ZZ 0.00271 0.00218 0.00012 -0.00233 -0.00004 115 4XY -0.00130 -0.00393 0.00131 0.00202 0.00002 116 4XZ 0.00068 -0.00356 0.00075 0.00097 0.00008 117 4YZ 0.00036 0.00460 -0.00184 -0.00175 -0.00003 118 14 C 1S 0.00111 0.01031 -0.00112 -0.00547 -0.00011 119 2S -0.00279 -0.02300 0.00394 0.00986 0.00029 120 2PX 0.02243 0.07322 -0.02297 -0.03980 -0.00026 121 2PY -0.01333 0.02031 -0.00570 -0.00142 0.00043 122 2PZ -0.01881 -0.07320 0.02695 0.03274 0.00060 123 3S -0.01934 -0.04744 0.01357 0.02654 0.00069 124 3PX 0.01471 0.06290 -0.02194 -0.02908 -0.00020 125 3PY -0.00740 0.03073 -0.00715 -0.00859 0.00011 126 3PZ -0.00756 -0.04443 0.01298 0.02114 0.00042 127 4XX -0.00019 -0.00194 0.00085 0.00062 0.00000 128 4YY 0.00013 -0.00015 -0.00063 0.00052 0.00001 129 4ZZ 0.00073 0.00364 -0.00050 -0.00183 -0.00005 130 4XY -0.00094 0.00088 0.00043 0.00017 0.00004 131 4XZ 0.00191 0.00016 -0.00078 -0.00084 -0.00003 132 4YZ 0.00075 -0.00068 -0.00086 0.00049 -0.00004 133 15 H 1S 0.00689 -0.01469 0.01290 -0.00194 0.00024 134 2S 0.00587 -0.01416 0.01677 -0.00566 0.00011 135 16 H 1S 0.01200 0.01795 -0.01018 -0.00946 -0.00038 136 2S 0.01667 0.03845 -0.01782 -0.01720 -0.00051 137 17 H 1S 0.02311 -0.01563 0.02529 -0.01098 -0.00100 138 2S 0.02747 -0.04138 0.03307 -0.01112 -0.00133 139 18 H 1S 0.01413 0.00061 -0.01233 -0.00275 -0.00015 140 2S 0.02231 -0.00731 -0.01642 -0.00291 -0.00037 141 19 C 1S 0.00049 0.00381 0.00009 -0.00105 -0.00017 142 2S 0.00319 -0.01049 0.00105 0.00147 0.00012 143 2PX -0.00281 0.00887 -0.00175 -0.00133 -0.00031 144 2PY 0.00691 0.00121 -0.00218 -0.00360 -0.00001 145 2PZ -0.00950 -0.00617 -0.00216 0.00251 0.00095 146 3S 0.00310 -0.02311 0.00216 0.00575 0.00012 147 3PX -0.00082 -0.01256 0.00091 0.00428 -0.00015 148 3PY 0.00631 0.00250 -0.00183 -0.00328 -0.00008 149 3PZ 0.00168 -0.00513 -0.00207 -0.00310 0.00034 150 4XX 0.00146 0.00221 -0.00034 -0.00149 -0.00001 151 4YY 0.00022 0.00109 -0.00015 -0.00055 -0.00005 152 4ZZ -0.00182 -0.00215 0.00035 0.00165 0.00006 153 4XY -0.00126 0.00110 0.00017 0.00004 -0.00002 154 4XZ 0.00004 -0.00068 0.00013 0.00026 0.00001 155 4YZ 0.00141 -0.00132 0.00002 -0.00043 0.00002 156 20 O 1S 0.00382 0.00013 0.00072 -0.00260 0.00009 157 2S -0.00967 -0.00170 -0.00047 0.00599 -0.00010 158 2PX -0.02384 0.00658 0.00265 0.01038 -0.00095 159 2PY -0.00441 0.00745 -0.00339 -0.00479 -0.00026 160 2PZ 0.05116 0.00926 -0.01166 -0.03396 0.00010 161 3S -0.00960 -0.00563 -0.00253 0.00952 -0.00010 162 3PX -0.02025 0.00334 0.00196 0.00890 -0.00061 163 3PY -0.00283 0.01093 -0.00253 -0.00575 -0.00022 164 3PZ 0.03329 0.01254 -0.00721 -0.02540 0.00011 165 4XX 0.00105 -0.00026 -0.00038 -0.00031 -0.00002 166 4YY 0.00004 -0.00145 0.00040 0.00042 0.00001 167 4ZZ -0.00074 0.00040 0.00061 -0.00028 0.00001 168 4XY 0.00085 0.00006 -0.00031 -0.00031 0.00006 169 4XZ -0.00085 -0.00131 0.00046 0.00067 0.00004 170 4YZ -0.00217 0.00082 0.00031 0.00100 0.00000 171 21 O 1S -0.00236 -0.00021 0.00012 0.00240 0.00007 172 2S 0.00793 0.00157 -0.00127 -0.00656 -0.00030 173 2PX -0.00609 -0.02547 0.00195 0.01612 -0.00007 174 2PY 0.00900 -0.00761 0.00276 -0.00252 -0.00010 175 2PZ -0.01384 0.03814 0.00018 -0.00869 -0.00014 176 3S 0.00597 -0.00316 0.00114 -0.00544 -0.00045 177 3PX -0.00216 -0.02303 0.00177 0.01226 0.00006 178 3PY 0.00765 -0.01210 0.00268 0.00010 -0.00008 179 3PZ -0.00606 0.03880 -0.00353 -0.01211 -0.00018 180 4XX -0.00030 -0.00163 0.00066 0.00066 0.00001 181 4YY 0.00093 -0.00073 -0.00017 -0.00002 0.00000 182 4ZZ 0.00007 0.00238 -0.00091 -0.00084 0.00000 183 4XY 0.00014 -0.00110 0.00003 0.00058 -0.00002 184 4XZ 0.00063 -0.00017 -0.00037 -0.00022 0.00000 185 4YZ -0.00035 0.00030 0.00020 0.00002 0.00000 186 22 H 1S 0.00444 0.00999 -0.00164 -0.00562 -0.00021 187 2S 0.00633 0.02966 -0.00437 -0.01419 -0.00015 188 23 H 1S -0.00854 -0.01206 0.00055 0.00704 0.00062 189 2S -0.01668 0.00305 0.00177 0.00951 0.00052 86 87 88 89 90 86 4YY 0.00105 87 4ZZ -0.00056 0.00113 88 4XY -0.00009 0.00019 0.00075 89 4XZ -0.00020 0.00018 -0.00004 0.00059 90 4YZ -0.00006 0.00018 0.00029 0.00035 0.00145 91 7 H 1S 0.00778 -0.00398 -0.00096 -0.00188 -0.00540 92 2S 0.00838 -0.00655 -0.00115 -0.00215 -0.00315 93 8 H 1S -0.00018 -0.00037 0.00094 -0.00149 0.00002 94 2S -0.00025 0.00039 0.00247 -0.00268 -0.00019 95 9 H 1S -0.00032 0.00019 -0.00180 0.00060 0.00038 96 2S -0.00063 0.00058 -0.00153 0.00051 0.00041 97 10 H 1S -0.00132 -0.00069 0.00009 -0.00034 -0.00191 98 2S -0.00130 -0.00093 0.00054 -0.00097 -0.00241 99 11 H 1S 0.00181 0.00095 -0.00343 0.00000 -0.00841 100 2S -0.00141 0.00232 -0.00369 0.00034 -0.00885 101 12 H 1S -0.00356 0.00637 0.00494 0.00687 0.01274 102 2S -0.00309 0.00655 0.00468 0.00509 0.01231 103 13 C 1S 0.00002 -0.00084 -0.00097 0.00063 0.00005 104 2S -0.00048 0.00066 0.00168 -0.00124 -0.00003 105 2PX 0.00237 -0.00420 -0.00572 0.00436 0.00020 106 2PY -0.00099 0.00181 0.00167 -0.00117 0.00003 107 2PZ -0.00233 0.00343 0.00545 -0.00473 -0.00025 108 3S -0.00215 0.00263 0.00336 -0.00251 -0.00137 109 3PX 0.00164 -0.00281 -0.00476 0.00264 -0.00071 110 3PY 0.00003 0.00101 0.00243 -0.00146 0.00052 111 3PZ -0.00147 0.00196 0.00308 -0.00297 -0.00104 112 4XX -0.00003 0.00031 0.00020 -0.00012 0.00004 113 4YY 0.00011 -0.00014 -0.00003 0.00005 -0.00002 114 4ZZ -0.00001 -0.00015 -0.00022 0.00011 0.00002 115 4XY -0.00006 -0.00003 -0.00003 0.00003 0.00001 116 4XZ 0.00006 -0.00028 -0.00012 0.00017 0.00000 117 4YZ 0.00001 -0.00007 0.00001 -0.00001 -0.00002 118 14 C 1S -0.00009 0.00011 0.00000 0.00005 -0.00002 119 2S 0.00017 -0.00030 0.00018 0.00000 -0.00036 120 2PX 0.00034 -0.00057 -0.00048 0.00113 0.00013 121 2PY 0.00079 -0.00158 -0.00118 0.00064 0.00010 122 2PZ -0.00024 0.00052 -0.00021 -0.00092 -0.00027 123 3S 0.00122 -0.00082 0.00060 -0.00042 0.00065 124 3PX 0.00036 -0.00030 -0.00066 0.00048 0.00117 125 3PY 0.00077 -0.00069 -0.00013 0.00009 0.00089 126 3PZ -0.00006 0.00040 0.00040 -0.00064 0.00067 127 4XX -0.00001 0.00006 -0.00013 0.00001 0.00002 128 4YY -0.00001 -0.00003 0.00008 -0.00003 -0.00004 129 4ZZ 0.00001 -0.00003 -0.00007 0.00007 0.00004 130 4XY 0.00010 -0.00022 -0.00033 0.00020 -0.00002 131 4XZ -0.00006 0.00006 0.00029 -0.00004 -0.00009 132 4YZ -0.00011 0.00020 0.00032 -0.00023 0.00000 133 15 H 1S 0.00039 -0.00082 -0.00147 0.00126 0.00000 134 2S 0.00067 -0.00193 -0.00328 0.00196 -0.00043 135 16 H 1S -0.00032 0.00058 0.00135 -0.00032 0.00005 136 2S -0.00052 0.00102 0.00201 -0.00080 0.00073 137 17 H 1S 0.00035 -0.00144 -0.00046 -0.00075 -0.00075 138 2S 0.00045 -0.00237 -0.00078 -0.00041 -0.00216 139 18 H 1S 0.00014 0.00052 0.00085 -0.00008 0.00089 140 2S 0.00000 0.00089 0.00266 -0.00018 0.00163 141 19 C 1S 0.00005 -0.00003 -0.00018 0.00019 0.00006 142 2S -0.00020 0.00014 0.00055 -0.00033 -0.00017 143 2PX 0.00015 -0.00041 -0.00044 0.00044 0.00013 144 2PY 0.00006 0.00017 0.00019 -0.00027 -0.00011 145 2PZ -0.00001 -0.00048 0.00013 0.00011 -0.00020 146 3S -0.00024 0.00049 0.00123 -0.00085 -0.00032 147 3PX 0.00014 -0.00012 0.00058 0.00011 -0.00023 148 3PY -0.00014 0.00022 0.00035 -0.00019 0.00014 149 3PZ 0.00007 -0.00100 0.00007 0.00054 -0.00032 150 4XX -0.00001 -0.00014 -0.00012 0.00009 0.00001 151 4YY -0.00001 -0.00006 -0.00005 0.00002 0.00001 152 4ZZ 0.00003 0.00017 0.00010 -0.00010 0.00000 153 4XY 0.00000 0.00011 0.00014 -0.00005 -0.00003 154 4XZ 0.00001 0.00002 0.00003 -0.00001 -0.00001 155 4YZ -0.00002 -0.00012 -0.00016 0.00007 0.00003 156 20 O 1S 0.00016 0.00048 0.00015 -0.00024 -0.00006 157 2S -0.00030 -0.00106 -0.00044 0.00045 -0.00006 158 2PX 0.00033 0.00326 0.00263 -0.00176 -0.00027 159 2PY -0.00040 -0.00103 -0.00059 0.00064 0.00007 160 2PZ -0.00070 -0.00405 -0.00312 0.00181 0.00011 161 3S -0.00011 -0.00151 -0.00008 0.00141 0.00087 162 3PX 0.00006 0.00247 0.00214 -0.00164 -0.00058 163 3PY -0.00033 -0.00068 -0.00081 0.00036 0.00000 164 3PZ -0.00018 -0.00344 -0.00306 0.00180 0.00005 165 4XX -0.00011 0.00007 0.00013 -0.00015 -0.00003 166 4YY 0.00004 0.00003 0.00001 -0.00003 -0.00009 167 4ZZ 0.00003 -0.00003 -0.00018 0.00008 -0.00004 168 4XY 0.00000 -0.00014 -0.00011 0.00007 0.00004 169 4XZ 0.00003 -0.00004 -0.00003 0.00006 -0.00001 170 4YZ 0.00007 0.00012 0.00005 -0.00002 0.00001 171 21 O 1S 0.00001 -0.00005 -0.00022 -0.00004 0.00009 172 2S -0.00008 0.00018 0.00063 -0.00006 -0.00005 173 2PX 0.00027 -0.00033 -0.00151 -0.00022 0.00068 174 2PY -0.00042 0.00046 0.00016 -0.00015 -0.00004 175 2PZ 0.00003 -0.00096 0.00061 0.00072 -0.00048 176 3S -0.00020 -0.00020 0.00068 0.00047 -0.00103 177 3PX 0.00022 -0.00023 -0.00101 -0.00022 0.00074 178 3PY -0.00037 0.00029 0.00035 0.00003 -0.00026 179 3PZ 0.00011 -0.00074 0.00026 0.00068 -0.00022 180 4XX -0.00001 0.00000 0.00001 -0.00003 0.00002 181 4YY -0.00001 0.00003 0.00009 -0.00005 0.00003 182 4ZZ 0.00001 0.00004 0.00002 -0.00004 0.00008 183 4XY 0.00000 0.00002 -0.00002 -0.00002 0.00004 184 4XZ -0.00001 0.00001 0.00009 0.00000 -0.00001 185 4YZ -0.00003 0.00001 0.00010 -0.00002 -0.00002 186 22 H 1S 0.00000 -0.00058 -0.00050 0.00046 0.00007 187 2S 0.00003 -0.00120 -0.00154 0.00099 0.00027 188 23 H 1S -0.00005 0.00043 0.00055 -0.00047 -0.00010 189 2S -0.00009 0.00143 -0.00006 -0.00077 0.00042 91 92 93 94 95 91 7 H 1S 0.21701 92 2S 0.17504 0.16266 93 8 H 1S -0.00982 -0.00553 0.21515 94 2S -0.00814 -0.00536 0.17265 0.16157 95 9 H 1S -0.00553 -0.01281 -0.03046 -0.03248 0.21515 96 2S -0.01271 -0.01818 -0.03245 -0.02946 0.17256 97 10 H 1S 0.00061 -0.00374 -0.00554 -0.01274 -0.00985 98 2S -0.00376 -0.00784 -0.01274 -0.01808 -0.00562 99 11 H 1S -0.00954 -0.02001 -0.00067 -0.00010 0.00065 100 2S -0.01776 -0.02620 -0.00015 -0.00010 -0.00207 101 12 H 1S -0.02216 -0.02548 0.00061 0.00212 -0.00069 102 2S -0.02659 -0.03101 -0.00211 0.00078 -0.00018 103 13 C 1S 0.00441 0.00465 -0.00698 -0.00916 0.00027 104 2S -0.00819 -0.00748 0.01343 0.01874 -0.00114 105 2PX 0.01945 0.02746 -0.02975 -0.06526 -0.00610 106 2PY -0.01572 -0.02228 0.01263 0.02506 0.00256 107 2PZ -0.00948 -0.01887 0.01812 0.03833 0.00289 108 3S -0.02719 -0.03152 0.03401 0.05175 -0.00128 109 3PX 0.01931 0.02437 -0.01536 -0.03639 -0.00419 110 3PY 0.00259 0.00023 0.01805 0.02912 -0.00379 111 3PZ -0.00813 -0.01329 0.01851 0.03379 0.00352 112 4XX -0.00013 -0.00139 -0.00122 -0.00024 -0.00017 113 4YY 0.00157 0.00224 -0.00019 -0.00028 0.00034 114 4ZZ -0.00060 -0.00042 -0.00003 -0.00117 -0.00023 115 4XY -0.00163 -0.00029 -0.00007 0.00026 0.00129 116 4XZ -0.00014 0.00071 -0.00104 -0.00237 0.00025 117 4YZ 0.00151 0.00107 -0.00078 -0.00199 -0.00125 118 14 C 1S -0.00203 -0.00349 0.00026 -0.00060 -0.00703 119 2S 0.00335 0.00605 -0.00113 -0.00006 0.01352 120 2PX 0.00324 -0.00451 -0.00612 -0.02463 -0.02973 121 2PY 0.01142 0.02036 -0.00254 -0.01144 -0.01258 122 2PZ -0.00344 0.00693 0.00288 0.02005 0.01809 123 3S 0.02095 0.02905 -0.00116 0.00509 0.03432 124 3PX 0.00192 -0.00369 -0.00425 -0.01861 -0.01527 125 3PY 0.01060 0.01298 0.00387 -0.00174 -0.01793 126 3PZ -0.00358 0.00135 0.00358 0.01353 0.01855 127 4XX -0.00031 0.00019 -0.00018 0.00079 -0.00124 128 4YY 0.00015 0.00013 0.00035 0.00016 -0.00018 129 4ZZ -0.00012 -0.00077 -0.00025 -0.00139 -0.00002 130 4XY 0.00130 0.00175 -0.00130 -0.00285 0.00007 131 4XZ -0.00048 -0.00133 0.00026 0.00030 -0.00105 132 4YZ -0.00085 -0.00147 0.00125 0.00248 0.00077 133 15 H 1S -0.00695 -0.00348 0.00179 0.00048 0.00327 134 2S -0.00261 0.00339 -0.01073 -0.01858 0.00961 135 16 H 1S -0.00293 -0.01141 0.00331 0.00095 0.00182 136 2S -0.00713 -0.01830 0.00971 0.00677 -0.01069 137 17 H 1S -0.01233 -0.00771 -0.02494 -0.05103 0.01640 138 2S -0.01029 -0.00295 -0.05472 -0.06145 0.03250 139 18 H 1S -0.00713 -0.01801 0.01626 0.02910 -0.02494 140 2S -0.01379 -0.02625 0.03231 0.04448 -0.05469 141 19 C 1S 0.00019 0.00106 -0.00058 -0.00167 -0.00058 142 2S -0.00083 -0.00374 0.00167 0.00472 0.00167 143 2PX -0.00041 0.00383 -0.00283 -0.00992 -0.00283 144 2PY 0.00115 -0.00445 0.00386 0.00535 -0.00388 145 2PZ 0.00169 0.00533 -0.00283 -0.00196 -0.00283 146 3S -0.00181 -0.00481 0.00390 0.01172 0.00388 147 3PX 0.00064 0.00240 -0.00165 -0.00098 -0.00166 148 3PY -0.00147 -0.00245 0.00400 0.00582 -0.00402 149 3PZ 0.00142 0.00331 -0.00522 -0.00982 -0.00521 150 4XX -0.00019 -0.00023 -0.00076 -0.00267 -0.00076 151 4YY 0.00012 0.00039 0.00017 0.00015 0.00018 152 4ZZ 0.00007 0.00002 0.00058 0.00217 0.00057 153 4XY -0.00002 -0.00013 0.00061 0.00114 -0.00061 154 4XZ 0.00018 -0.00009 -0.00013 0.00004 -0.00013 155 4YZ -0.00030 0.00069 -0.00052 -0.00081 0.00051 156 20 O 1S 0.00079 -0.00326 0.00263 0.00431 -0.00056 157 2S -0.00174 0.00705 -0.00482 -0.00888 0.00210 158 2PX 0.00470 -0.00289 0.01961 0.04633 0.00110 159 2PY -0.00294 0.01474 -0.00105 -0.00149 -0.00065 160 2PZ -0.00105 0.00672 -0.01193 -0.03322 -0.00336 161 3S -0.00295 0.01100 -0.02064 -0.02748 0.00241 162 3PX 0.00308 -0.00265 0.01810 0.03789 0.00059 163 3PY -0.00190 0.00962 0.00064 -0.00021 0.00047 164 3PZ 0.00214 0.00934 -0.00981 -0.02975 -0.00364 165 4XX -0.00082 -0.00094 0.00140 0.00180 0.00006 166 4YY 0.00072 -0.00042 0.00032 0.00050 0.00016 167 4ZZ 0.00018 0.00035 0.00015 0.00003 0.00032 168 4XY -0.00014 0.00011 -0.00091 -0.00218 -0.00014 169 4XZ -0.00013 0.00015 -0.00041 -0.00056 0.00004 170 4YZ 0.00060 0.00029 0.00003 0.00031 -0.00022 171 21 O 1S 0.00039 0.00076 -0.00057 -0.00132 0.00264 172 2S -0.00139 -0.00259 0.00212 0.00442 -0.00484 173 2PX 0.00158 0.01150 0.00103 0.00974 0.01962 174 2PY -0.00465 -0.00196 0.00062 0.00542 0.00096 175 2PZ 0.00579 -0.00034 -0.00334 -0.01912 -0.01182 176 3S -0.00193 -0.00137 0.00244 0.00513 -0.02077 177 3PX 0.00102 0.00846 0.00054 0.00729 0.01813 178 3PY -0.00429 -0.00226 -0.00050 0.00345 -0.00073 179 3PZ 0.00497 -0.00075 -0.00363 -0.01807 -0.00970 180 4XX -0.00020 -0.00004 0.00006 0.00015 0.00140 181 4YY -0.00010 -0.00019 0.00016 0.00050 0.00032 182 4ZZ -0.00007 -0.00032 0.00032 0.00021 0.00016 183 4XY -0.00021 -0.00006 0.00014 0.00059 0.00091 184 4XZ -0.00006 -0.00018 0.00004 0.00013 -0.00041 185 4YZ -0.00016 -0.00049 0.00022 0.00014 -0.00003 186 22 H 1S -0.00073 -0.00001 -0.00338 -0.01188 -0.00338 187 2S -0.00010 0.00121 -0.00658 -0.02268 -0.00658 188 23 H 1S 0.00036 0.00083 0.00173 0.00872 0.00172 189 2S -0.00074 -0.00024 0.00604 0.01612 0.00606 96 97 98 99 100 96 2S 0.16136 97 10 H 1S -0.00821 0.21703 98 2S -0.00546 0.17504 0.16273 99 11 H 1S 0.00216 -0.02215 -0.02547 0.21673 100 2S 0.00076 -0.02658 -0.03097 0.17557 0.16520 101 12 H 1S -0.00013 -0.00953 -0.01997 -0.02271 -0.02647 102 2S -0.00010 -0.01775 -0.02613 -0.02647 -0.03381 103 13 C 1S -0.00057 -0.00208 -0.00359 0.00013 0.00044 104 2S -0.00009 0.00344 0.00626 -0.00118 -0.00236 105 2PX -0.02466 0.00329 -0.00465 -0.00100 0.00538 106 2PY 0.01156 -0.01164 -0.02070 0.00156 0.00267 107 2PZ 0.02012 -0.00347 0.00712 -0.00052 -0.00588 108 3S 0.00488 0.02127 0.02964 0.00654 0.00625 109 3PX -0.01858 0.00191 -0.00390 0.00178 0.00834 110 3PY 0.00190 -0.01074 -0.01311 -0.00388 -0.00715 111 3PZ 0.01350 -0.00357 0.00152 0.00452 0.00316 112 4XX 0.00080 -0.00033 0.00018 -0.00006 0.00000 113 4YY 0.00014 0.00016 0.00014 -0.00001 -0.00015 114 4ZZ -0.00137 -0.00012 -0.00079 0.00001 -0.00001 115 4XY 0.00283 -0.00131 -0.00176 0.00052 0.00127 116 4XZ 0.00027 -0.00047 -0.00133 0.00019 0.00049 117 4YZ -0.00246 0.00085 0.00146 -0.00048 -0.00105 118 14 C 1S -0.00923 0.00448 0.00476 -0.00073 -0.00156 119 2S 0.01888 -0.00835 -0.00771 0.00275 0.00386 120 2PX -0.06523 0.01958 0.02766 -0.00829 -0.01892 121 2PY -0.02492 0.01585 0.02262 -0.00246 -0.00515 122 2PZ 0.03822 -0.00949 -0.01897 0.00679 0.01664 123 3S 0.05211 -0.02751 -0.03192 -0.00169 -0.00006 124 3PX -0.03622 0.01947 0.02451 -0.01413 -0.02325 125 3PY -0.02888 -0.00271 -0.00034 -0.00750 -0.01198 126 3PZ 0.03374 -0.00811 -0.01326 -0.00331 0.00088 127 4XX -0.00027 -0.00013 -0.00142 0.00079 0.00095 128 4YY -0.00026 0.00160 0.00229 -0.00016 -0.00026 129 4ZZ -0.00117 -0.00061 -0.00044 -0.00040 -0.00053 130 4XY -0.00026 0.00167 0.00029 0.00017 0.00054 131 4XZ -0.00238 -0.00015 0.00072 -0.00033 -0.00062 132 4YZ 0.00198 -0.00155 -0.00110 0.00016 -0.00028 133 15 H 1S 0.00088 -0.00292 -0.01149 0.00195 0.00509 134 2S 0.00659 -0.00713 -0.01845 0.00551 0.01157 135 16 H 1S 0.00052 -0.00711 -0.00366 -0.00265 -0.00629 136 2S -0.01850 -0.00280 0.00325 -0.01014 -0.01681 137 17 H 1S 0.02926 -0.00711 -0.01802 0.00343 0.00994 138 2S 0.04465 -0.01375 -0.02627 0.00743 0.01785 139 18 H 1S -0.05093 -0.01232 -0.00770 -0.00909 -0.02147 140 2S -0.06126 -0.01028 -0.00292 -0.02186 -0.03677 141 19 C 1S -0.00167 0.00019 0.00108 0.00048 -0.00038 142 2S 0.00473 -0.00084 -0.00382 -0.00133 0.00011 143 2PX -0.00994 -0.00042 0.00389 0.00124 -0.00114 144 2PY -0.00535 -0.00119 0.00452 0.00042 -0.00048 145 2PZ -0.00195 0.00169 0.00538 -0.00399 0.00134 146 3S 0.01170 -0.00184 -0.00488 -0.00299 -0.00114 147 3PX -0.00099 0.00063 0.00242 -0.00126 -0.00186 148 3PY -0.00584 0.00148 0.00250 -0.00177 -0.00320 149 3PZ -0.00980 0.00140 0.00330 -0.00564 -0.00315 150 4XX -0.00268 -0.00020 -0.00024 -0.00004 -0.00025 151 4YY 0.00016 0.00012 0.00039 -0.00008 -0.00016 152 4ZZ 0.00216 0.00007 0.00003 0.00005 0.00029 153 4XY -0.00113 0.00002 0.00013 -0.00023 -0.00012 154 4XZ 0.00004 0.00018 -0.00009 -0.00003 -0.00006 155 4YZ 0.00081 0.00031 -0.00069 0.00036 0.00002 156 20 O 1S -0.00130 0.00039 0.00075 -0.00016 -0.00057 157 2S 0.00438 -0.00141 -0.00260 0.00090 0.00257 158 2PX 0.00989 0.00157 0.01169 -0.00122 -0.00126 159 2PY -0.00556 0.00474 0.00200 0.00017 -0.00224 160 2PZ -0.01918 0.00586 -0.00040 0.00070 -0.00606 161 3S 0.00508 -0.00194 -0.00134 -0.00225 -0.00312 162 3PX 0.00741 0.00101 0.00859 0.00032 0.00138 163 3PY -0.00356 0.00437 0.00228 0.00054 -0.00084 164 3PZ -0.01811 0.00503 -0.00082 0.00089 -0.00319 165 4XX 0.00016 -0.00020 -0.00004 0.00006 -0.00010 166 4YY 0.00050 -0.00010 -0.00019 0.00015 0.00042 167 4ZZ 0.00020 -0.00008 -0.00033 0.00017 0.00062 168 4XY -0.00060 0.00022 0.00006 -0.00011 -0.00014 169 4XZ 0.00012 -0.00006 -0.00018 0.00005 0.00028 170 4YZ -0.00014 0.00016 0.00049 -0.00010 0.00003 171 21 O 1S 0.00432 0.00082 -0.00331 0.00039 0.00026 172 2S -0.00888 -0.00179 0.00715 -0.00267 -0.00280 173 2PX 0.04630 0.00485 -0.00272 0.00634 0.00369 174 2PY 0.00129 0.00298 -0.01501 0.00229 -0.00174 175 2PZ -0.03298 -0.00114 0.00675 -0.01026 -0.00159 176 3S -0.02759 -0.00309 0.01117 0.00568 0.00760 177 3PX 0.03788 0.00323 -0.00250 0.00183 -0.00018 178 3PY 0.00002 0.00196 -0.00976 0.00284 0.00060 179 3PZ -0.02954 0.00210 0.00937 -0.00876 -0.00454 180 4XX 0.00180 -0.00083 -0.00095 -0.00019 0.00012 181 4YY 0.00050 0.00073 -0.00042 -0.00063 -0.00097 182 4ZZ 0.00005 0.00019 0.00035 -0.00065 -0.00094 183 4XY 0.00218 0.00015 -0.00010 0.00007 -0.00004 184 4XZ -0.00056 -0.00014 0.00015 -0.00023 -0.00035 185 4YZ -0.00030 -0.00061 -0.00029 -0.00046 0.00004 186 22 H 1S -0.01190 -0.00075 -0.00005 0.00029 -0.00137 187 2S -0.02269 -0.00012 0.00116 0.00013 -0.00166 188 23 H 1S 0.00871 0.00037 0.00086 -0.00110 0.00239 189 2S 0.01612 -0.00070 -0.00015 0.00632 0.00798 101 102 103 104 105 101 12 H 1S 0.21675 102 2S 0.17562 0.16531 103 13 C 1S -0.00072 -0.00157 2.05239 104 2S 0.00272 0.00385 -0.06330 0.33295 105 2PX -0.00831 -0.01908 0.01190 -0.01686 0.33753 106 2PY 0.00250 0.00523 0.00495 -0.01426 -0.03626 107 2PZ 0.00684 0.01684 0.01328 -0.02340 -0.01380 108 3S -0.00175 -0.00001 -0.17515 0.27968 -0.10176 109 3PX -0.01413 -0.02337 0.02424 -0.04604 0.15754 110 3PY 0.00758 0.01215 0.00732 -0.00694 -0.05334 111 3PZ -0.00324 0.00105 0.00436 -0.01653 -0.06144 112 4XX 0.00078 0.00095 -0.01232 -0.01133 0.01309 113 4YY -0.00016 -0.00025 -0.01621 -0.00289 -0.00580 114 4ZZ -0.00039 -0.00054 -0.01567 -0.00392 -0.00402 115 4XY -0.00017 -0.00053 0.00027 -0.00021 0.00402 116 4XZ -0.00034 -0.00063 -0.00307 0.00768 0.01167 117 4YZ -0.00015 0.00028 0.00383 -0.00773 0.00969 118 14 C 1S 0.00011 0.00041 0.01724 -0.03615 0.01069 119 2S -0.00118 -0.00234 -0.03613 0.06736 -0.02065 120 2PX -0.00101 0.00523 0.01051 -0.02035 0.11836 121 2PY -0.00156 -0.00269 -0.07645 0.15999 0.01183 122 2PZ -0.00053 -0.00578 -0.01065 0.02081 -0.07537 123 3S 0.00669 0.00651 0.00521 0.01875 -0.04572 124 3PX 0.00173 0.00818 0.00068 0.00022 0.07618 125 3PY 0.00393 0.00714 -0.00299 0.02123 0.01244 126 3PZ 0.00450 0.00324 -0.00682 0.01694 -0.04278 127 4XX -0.00007 -0.00001 0.00317 -0.00756 -0.00128 128 4YY -0.00001 -0.00015 -0.00713 0.01307 0.00071 129 4ZZ 0.00001 -0.00002 0.00343 -0.00782 0.00288 130 4XY -0.00053 -0.00129 0.00005 -0.00030 0.01084 131 4XZ 0.00019 0.00049 0.00090 -0.00216 -0.00075 132 4YZ 0.00049 0.00107 0.00092 -0.00193 -0.00358 133 15 H 1S -0.00264 -0.00632 -0.06535 0.12989 -0.05634 134 2S -0.01011 -0.01686 -0.01555 0.03889 -0.02341 135 16 H 1S 0.00198 0.00513 0.01588 -0.03605 0.01216 136 2S 0.00556 0.01164 0.01795 -0.03749 0.01816 137 17 H 1S -0.00908 -0.02150 0.00569 -0.01049 0.02117 138 2S -0.02182 -0.03677 0.00242 -0.00505 0.01885 139 18 H 1S 0.00344 0.00996 -0.00152 0.00199 -0.00276 140 2S 0.00746 0.01793 -0.00333 0.00568 -0.01422 141 19 C 1S 0.00047 -0.00039 -0.00311 0.00635 0.00976 142 2S -0.00131 0.00014 0.00649 -0.01762 -0.02312 143 2PX 0.00123 -0.00118 -0.01200 0.03092 0.02518 144 2PY -0.00042 0.00050 0.00203 -0.00503 -0.04018 145 2PZ -0.00396 0.00137 -0.00831 0.01986 0.02877 146 3S -0.00295 -0.00105 0.00909 -0.01056 -0.04968 147 3PX -0.00125 -0.00182 -0.00934 0.01622 0.01006 148 3PY 0.00174 0.00317 0.00094 -0.00327 -0.03916 149 3PZ -0.00563 -0.00320 -0.00653 0.01300 0.02441 150 4XX -0.00004 -0.00027 -0.00184 0.00459 0.00845 151 4YY -0.00008 -0.00016 0.00222 -0.00480 -0.00928 152 4ZZ 0.00005 0.00031 -0.00079 0.00132 0.00455 153 4XY 0.00024 0.00012 0.00101 -0.00235 -0.00156 154 4XZ -0.00003 -0.00006 0.00001 0.00031 0.00399 155 4YZ -0.00036 -0.00002 -0.00010 0.00034 -0.00301 156 20 O 1S 0.00038 0.00028 0.00547 -0.00737 -0.03170 157 2S -0.00266 -0.00283 -0.00961 0.01106 0.07308 158 2PX 0.00636 0.00394 0.06146 -0.13449 -0.20282 159 2PY -0.00232 0.00166 0.02521 -0.05063 -0.10325 160 2PZ -0.01023 -0.00195 0.02887 -0.05288 -0.16647 161 3S 0.00566 0.00750 0.01096 -0.02101 0.06133 162 3PX 0.00187 0.00004 0.02958 -0.06875 -0.11434 163 3PY -0.00288 -0.00068 0.01995 -0.03911 -0.07236 164 3PZ -0.00873 -0.00481 0.01283 -0.02121 -0.07398 165 4XX -0.00019 0.00013 -0.00453 0.00744 -0.00362 166 4YY -0.00062 -0.00097 -0.00101 0.00077 0.00519 167 4ZZ -0.00065 -0.00095 0.00009 -0.00106 0.00024 168 4XY -0.00007 0.00002 -0.00491 0.00961 0.01095 169 4XZ -0.00023 -0.00035 -0.00448 0.00707 0.00479 170 4YZ 0.00045 -0.00003 -0.00225 0.00410 0.00966 171 21 O 1S -0.00016 -0.00057 -0.00133 0.00428 0.00714 172 2S 0.00091 0.00258 0.00605 -0.01387 -0.01896 173 2PX -0.00121 -0.00116 -0.00963 0.02137 -0.04221 174 2PY -0.00017 0.00218 0.02235 -0.05345 -0.03090 175 2PZ 0.00070 -0.00618 0.00162 -0.00110 0.03243 176 3S -0.00225 -0.00313 -0.00554 0.00047 -0.04059 177 3PX 0.00032 0.00145 -0.00697 0.01541 -0.03308 178 3PY -0.00054 0.00080 0.01361 -0.03593 -0.02509 179 3PZ 0.00088 -0.00331 0.00189 -0.00338 0.03573 180 4XX 0.00006 -0.00010 0.00037 0.00003 -0.00165 181 4YY 0.00015 0.00042 0.00140 -0.00232 -0.00105 182 4ZZ 0.00017 0.00062 0.00103 -0.00132 0.00209 183 4XY 0.00011 0.00014 0.00076 -0.00171 -0.00249 184 4XZ 0.00005 0.00028 -0.00007 0.00022 0.00083 185 4YZ 0.00010 -0.00003 0.00072 -0.00180 -0.00158 186 22 H 1S 0.00027 -0.00145 -0.00548 0.01459 0.02194 187 2S 0.00009 -0.00184 -0.00469 0.01459 0.04409 188 23 H 1S -0.00109 0.00247 -0.00256 0.00417 0.00931 189 2S 0.00630 0.00808 -0.00116 -0.00017 0.01079 106 107 108 109 110 106 2PY 0.42594 107 2PZ -0.02689 0.38069 108 3S 0.01207 -0.01151 0.31525 109 3PX -0.04242 -0.07451 -0.07901 0.10240 110 3PY 0.13231 0.02282 -0.00046 -0.03498 0.06110 111 3PZ 0.01275 0.15791 0.01030 -0.05217 0.02526 112 4XX 0.00881 0.01388 -0.00970 0.00299 0.00243 113 4YY -0.01525 -0.00330 -0.00219 0.00054 -0.00269 114 4ZZ 0.01290 -0.00975 -0.00265 -0.00103 0.00227 115 4XY 0.00524 0.00881 -0.00206 0.00018 0.00255 116 4XZ 0.00774 0.00478 0.00141 0.00138 0.00045 117 4YZ -0.00736 0.00974 -0.01147 0.00394 -0.00171 118 14 C 1S 0.07628 -0.01113 0.00532 0.00076 0.00282 119 2S -0.15966 0.02167 0.01865 0.00011 -0.02097 120 2PX -0.01272 -0.07543 -0.04495 0.07613 -0.01278 121 2PY -0.33064 -0.02736 0.12947 0.01626 -0.10925 122 2PZ 0.02944 0.10028 0.06572 -0.04361 0.01752 123 3S -0.12879 0.06725 -0.03714 -0.01857 0.00399 124 3PX -0.01669 -0.04369 -0.01807 0.04064 -0.01751 125 3PY -0.10931 -0.01676 -0.00344 0.01729 -0.02776 126 3PZ 0.03566 0.06716 0.03544 -0.03486 0.01608 127 4XX 0.01412 0.00014 -0.00426 -0.00043 0.00488 128 4YY -0.00921 0.00063 0.01240 -0.00167 -0.00429 129 4ZZ 0.00942 -0.00458 -0.00907 0.00264 0.00214 130 4XY -0.00539 -0.00329 -0.00605 0.00612 -0.00237 131 4XZ 0.00383 0.00036 -0.00255 0.00019 0.00240 132 4YZ 0.00085 0.01347 -0.00364 -0.00428 0.00333 133 15 H 1S 0.15357 -0.20613 0.12515 -0.01565 0.03271 134 2S 0.12847 -0.17891 0.03194 0.00909 0.02135 135 16 H 1S 0.03814 -0.00125 -0.06756 0.00388 0.02511 136 2S 0.06510 0.01121 -0.05742 0.00103 0.02683 137 17 H 1S -0.00923 -0.00702 -0.03550 0.00897 -0.01340 138 2S 0.00030 -0.02066 -0.02807 0.00970 -0.01199 139 18 H 1S 0.00036 0.00434 0.01339 -0.00288 0.00241 140 2S 0.00631 0.01421 0.01860 -0.01409 0.00928 141 19 C 1S -0.01069 0.00309 0.00656 0.00687 -0.00771 142 2S 0.03346 -0.00860 -0.01041 -0.01235 0.01749 143 2PX -0.01749 0.02151 0.04362 0.01847 -0.00360 144 2PY -0.02322 -0.03336 0.01539 -0.03410 -0.02809 145 2PZ -0.02035 0.00125 0.03385 0.02400 -0.00382 146 3S 0.05841 -0.00158 0.01163 -0.02290 0.02964 147 3PX -0.01644 0.01579 0.02206 0.00331 -0.00185 148 3PY -0.00039 -0.02521 0.00711 -0.01576 0.00044 149 3PZ -0.01915 -0.00335 0.00643 0.01431 -0.00852 150 4XX 0.00154 0.00637 0.00069 0.00302 -0.00033 151 4YY -0.00531 -0.00651 -0.00461 -0.00376 -0.00243 152 4ZZ 0.00186 0.00192 0.00345 0.00196 0.00177 153 4XY 0.00098 -0.00363 -0.00070 0.00320 0.00264 154 4XZ -0.00027 0.00206 -0.00205 0.00056 -0.00021 155 4YZ 0.00271 0.00154 -0.00038 -0.00018 0.00271 156 20 O 1S -0.00865 -0.02053 0.03372 0.00145 -0.00805 157 2S 0.03060 0.04633 -0.08816 -0.00806 0.01704 158 2PX -0.11584 -0.17668 -0.04548 -0.03633 -0.01416 159 2PY -0.02564 -0.05517 -0.06750 0.00667 0.04476 160 2PZ -0.05469 -0.04716 -0.07025 -0.07128 -0.02360 161 3S -0.03356 0.04529 -0.13644 -0.00750 0.00467 162 3PX -0.06315 -0.08892 -0.01142 -0.02003 -0.00315 163 3PY -0.02452 -0.04431 -0.05087 0.00482 0.02669 164 3PZ -0.03371 -0.04031 -0.04605 -0.02905 -0.01989 165 4XX 0.00842 0.00708 0.00771 -0.00392 0.00342 166 4YY 0.00024 0.00221 0.00225 0.00020 -0.00247 167 4ZZ 0.00425 -0.00964 0.00101 0.00272 0.00072 168 4XY -0.00395 0.00955 0.00514 0.00202 -0.00285 169 4XZ 0.00270 -0.00343 0.00466 0.00132 0.00028 170 4YZ -0.00388 0.00042 0.00378 0.00474 -0.00156 171 21 O 1S -0.00149 0.00605 -0.01987 0.00181 0.00725 172 2S 0.01683 -0.01118 0.04143 -0.00387 -0.01077 173 2PX -0.04051 0.02725 0.03613 -0.04171 -0.01488 174 2PY 0.06250 -0.01006 -0.11868 0.01216 0.07701 175 2PZ -0.04464 -0.04473 -0.01483 0.03480 -0.03594 176 3S -0.02933 -0.04438 0.07944 -0.01069 -0.03948 177 3PX -0.02405 0.02978 0.02528 -0.03347 -0.00729 178 3PY 0.04590 -0.00700 -0.07712 0.00543 0.05304 179 3PZ -0.03805 -0.04458 -0.01782 0.03300 -0.02926 180 4XX 0.00381 0.00367 0.00033 -0.00094 0.00176 181 4YY 0.00302 0.00144 -0.00661 -0.00017 0.00410 182 4ZZ 0.00292 -0.00067 -0.00179 0.00074 0.00103 183 4XY 0.00649 0.00054 0.00089 -0.00272 0.00121 184 4XZ -0.00109 0.00048 -0.00010 0.00052 0.00042 185 4YZ 0.00419 -0.00021 -0.00069 -0.00054 0.00067 186 22 H 1S 0.00660 0.01390 0.01139 0.01165 0.00159 187 2S -0.00701 0.00354 -0.00422 0.02482 -0.01077 188 23 H 1S 0.00481 0.00493 0.02000 0.00750 0.00881 189 2S -0.00337 0.00780 0.02009 0.00855 0.00641 111 112 113 114 115 111 3PZ 0.08061 112 4XX 0.00388 0.00316 113 4YY -0.00028 -0.00089 0.00139 114 4ZZ -0.00337 -0.00084 -0.00022 0.00178 115 4XY 0.00295 0.00074 -0.00012 -0.00051 0.00143 116 4XZ -0.00051 0.00022 -0.00076 0.00044 0.00039 117 4YZ 0.00164 0.00053 0.00018 -0.00025 0.00044 118 14 C 1S -0.00680 0.00316 -0.00714 0.00343 -0.00007 119 2S 0.01699 -0.00754 0.01307 -0.00783 0.00032 120 2PX -0.04272 -0.00134 0.00078 0.00283 -0.01084 121 2PY -0.03495 -0.01411 0.00918 -0.00945 -0.00535 122 2PZ 0.06706 0.00022 0.00046 -0.00441 0.00330 123 3S 0.03586 -0.00424 0.01241 -0.00909 0.00608 124 3PX -0.03479 -0.00048 -0.00162 0.00259 -0.00609 125 3PY -0.01580 -0.00489 0.00430 -0.00218 -0.00234 126 3PZ 0.03818 0.00171 -0.00154 -0.00204 0.00335 127 4XX 0.00169 0.00059 -0.00038 0.00023 -0.00015 128 4YY -0.00147 -0.00037 -0.00009 -0.00033 0.00004 129 4ZZ -0.00212 0.00023 -0.00032 0.00078 0.00011 130 4XY -0.00336 0.00015 -0.00004 -0.00011 0.00010 131 4XZ 0.00159 -0.00004 0.00021 0.00021 -0.00040 132 4YZ 0.00618 0.00058 -0.00001 -0.00034 0.00037 133 15 H 1S -0.07217 -0.01128 -0.00362 0.01020 -0.00441 134 2S -0.06410 -0.00914 -0.00255 0.01093 -0.00401 135 16 H 1S -0.00070 0.00285 0.00101 0.00189 0.00157 136 2S 0.00189 0.00418 -0.00259 0.00377 -0.00002 137 17 H 1S -0.00572 0.00060 0.00006 0.00008 0.00042 138 2S -0.00873 -0.00134 0.00028 0.00122 0.00077 139 18 H 1S 0.00388 0.00031 -0.00043 -0.00020 -0.00087 140 2S 0.00903 0.00062 -0.00061 -0.00044 -0.00106 141 19 C 1S 0.00061 -0.00025 0.00103 -0.00119 0.00164 142 2S 0.00289 0.00097 -0.00265 0.00269 -0.00384 143 2PX 0.01085 -0.00418 0.00351 -0.00366 0.00472 144 2PY -0.02038 -0.00068 -0.00262 0.00462 -0.00901 145 2PZ -0.00579 -0.00246 0.00287 -0.00316 0.00476 146 3S 0.01471 -0.00043 -0.00223 0.00204 -0.00276 147 3PX 0.00654 0.00010 0.00150 -0.00330 0.00230 148 3PY -0.00504 -0.00298 0.00084 0.00223 -0.00377 149 3PZ -0.00763 -0.00305 0.00138 0.00063 0.00112 150 4XX 0.00216 -0.00058 -0.00008 0.00041 -0.00012 151 4YY -0.00309 -0.00038 0.00021 0.00054 -0.00002 152 4ZZ 0.00080 0.00113 -0.00012 -0.00111 0.00029 153 4XY 0.00079 0.00004 0.00054 -0.00055 0.00034 154 4XZ 0.00027 0.00063 -0.00029 -0.00015 -0.00031 155 4YZ 0.00218 -0.00105 0.00045 0.00032 0.00025 156 20 O 1S 0.00804 -0.00503 0.00174 0.00089 -0.00508 157 2S -0.02078 0.01226 -0.00393 -0.00146 0.01166 158 2PX -0.04123 0.00370 0.00914 -0.00737 -0.00842 159 2PY -0.00072 -0.01479 0.01656 -0.00205 0.01280 160 2PZ -0.01163 -0.03222 0.00674 0.02529 -0.01220 161 3S -0.02894 0.01066 0.00062 -0.00317 0.01563 162 3PX -0.01654 0.00502 0.00519 -0.00725 -0.00292 163 3PY -0.00345 -0.01012 0.01107 -0.00087 0.00725 164 3PZ -0.01707 -0.02215 0.00419 0.01727 -0.00709 165 4XX 0.00390 -0.00040 -0.00021 0.00026 0.00036 166 4YY 0.00034 0.00084 -0.00085 0.00008 -0.00097 167 4ZZ -0.00327 -0.00018 0.00008 0.00011 -0.00002 168 4XY 0.00168 -0.00019 -0.00031 -0.00001 0.00010 169 4XZ -0.00249 0.00025 -0.00022 -0.00020 0.00026 170 4YZ -0.00078 0.00110 -0.00011 -0.00117 0.00029 171 21 O 1S -0.00070 0.00016 -0.00106 -0.00048 0.00010 172 2S 0.00576 -0.00014 0.00150 0.00122 0.00001 173 2PX -0.00145 0.00170 -0.00319 -0.00296 0.00621 174 2PY 0.02491 -0.00151 0.00469 0.00049 -0.00355 175 2PZ -0.03066 -0.00175 -0.00146 0.00387 0.00344 176 3S -0.01191 -0.00360 0.00271 0.00183 0.00004 177 3PX 0.00495 0.00093 -0.00158 -0.00215 0.00400 178 3PY 0.01735 -0.00135 0.00347 0.00040 -0.00199 179 3PZ -0.02913 -0.00171 -0.00041 0.00319 0.00093 180 4XX 0.00251 -0.00007 0.00015 -0.00002 0.00037 181 4YY 0.00181 0.00015 0.00001 0.00002 -0.00044 182 4ZZ -0.00099 0.00028 -0.00015 0.00002 0.00013 183 4XY -0.00011 0.00037 -0.00050 0.00019 0.00038 184 4XZ 0.00046 -0.00004 0.00026 -0.00015 -0.00003 185 4YZ 0.00006 0.00010 -0.00026 0.00034 0.00028 186 22 H 1S 0.00748 -0.00356 0.00047 0.00120 0.00003 187 2S -0.00341 -0.00591 0.00086 0.00371 -0.00039 188 23 H 1S 0.00181 0.00253 0.00006 -0.00353 0.00160 189 2S 0.00228 0.00604 0.00013 -0.00658 0.00270 116 117 118 119 120 116 4XZ 0.00159 117 4YZ 0.00014 0.00160 118 14 C 1S 0.00091 -0.00086 2.05239 119 2S -0.00218 0.00180 -0.06321 0.33273 120 2PX -0.00068 0.00359 0.01190 -0.01680 0.33747 121 2PY -0.00384 0.00066 -0.00485 0.01411 0.03629 122 2PZ 0.00033 -0.01350 0.01327 -0.02347 -0.01421 123 3S -0.00260 0.00352 -0.17556 0.27999 -0.10210 124 3PX 0.00024 0.00427 0.02424 -0.04603 0.15740 125 3PY -0.00239 0.00325 -0.00726 0.00678 0.05297 126 3PZ 0.00157 -0.00618 0.00424 -0.01637 -0.06147 127 4XX -0.00004 -0.00058 -0.01233 -0.01129 0.01302 128 4YY 0.00021 0.00001 -0.01621 -0.00286 -0.00584 129 4ZZ 0.00021 0.00035 -0.01565 -0.00393 -0.00394 130 4XY 0.00040 0.00037 -0.00028 0.00025 -0.00396 131 4XZ 0.00003 -0.00009 -0.00303 0.00761 0.01175 132 4YZ 0.00009 0.00063 -0.00381 0.00769 -0.00962 133 15 H 1S 0.00292 -0.01271 0.01591 -0.03608 0.01203 134 2S 0.00302 -0.00965 0.01802 -0.03756 0.01817 135 16 H 1S 0.00089 0.00747 -0.06528 0.12975 -0.05569 136 2S 0.00172 0.00699 -0.01550 0.03879 -0.02292 137 17 H 1S 0.00133 0.00044 -0.00152 0.00198 -0.00268 138 2S 0.00243 -0.00085 -0.00334 0.00569 -0.01406 139 18 H 1S -0.00020 0.00057 0.00570 -0.01050 0.02107 140 2S -0.00040 0.00092 0.00241 -0.00504 0.01875 141 19 C 1S -0.00002 0.00153 -0.00310 0.00634 0.00977 142 2S 0.00080 -0.00356 0.00647 -0.01759 -0.02315 143 2PX -0.00317 0.00401 -0.01198 0.03087 0.02532 144 2PY 0.00049 -0.00589 -0.00206 0.00511 0.04031 145 2PZ -0.00295 0.00277 -0.00829 0.01980 0.02855 146 3S -0.00122 -0.00470 0.00907 -0.01053 -0.04968 147 3PX -0.00131 0.00126 -0.00934 0.01622 0.01009 148 3PY -0.00153 -0.00264 -0.00098 0.00333 0.03920 149 3PZ 0.00099 0.00197 -0.00650 0.01294 0.02429 150 4XX 0.00079 0.00025 -0.00184 0.00457 0.00849 151 4YY -0.00013 0.00014 0.00222 -0.00480 -0.00927 152 4ZZ -0.00050 -0.00019 -0.00079 0.00133 0.00449 153 4XY -0.00079 -0.00004 -0.00101 0.00235 0.00159 154 4XZ 0.00039 -0.00018 0.00002 0.00029 0.00398 155 4YZ 0.00005 0.00036 0.00008 -0.00032 0.00307 156 20 O 1S -0.00456 -0.00341 -0.00133 0.00429 0.00713 157 2S 0.01048 0.00751 0.00606 -0.01390 -0.01891 158 2PX -0.02381 -0.01067 -0.00968 0.02152 -0.04238 159 2PY -0.01197 0.00924 -0.02234 0.05340 0.03124 160 2PZ 0.00559 0.00212 0.00179 -0.00154 0.03257 161 3S 0.00836 0.01288 -0.00558 0.00047 -0.04058 162 3PX -0.01494 -0.00631 -0.00699 0.01549 -0.03320 163 3PY -0.00825 0.00558 -0.01358 0.03586 0.02540 164 3PZ 0.00557 0.00291 0.00202 -0.00372 0.03585 165 4XX 0.00040 0.00001 0.00037 0.00004 -0.00164 166 4YY 0.00057 -0.00073 0.00140 -0.00230 -0.00104 167 4ZZ -0.00038 -0.00031 0.00104 -0.00134 0.00208 168 4XY 0.00107 0.00043 -0.00076 0.00171 0.00250 169 4XZ 0.00033 -0.00017 -0.00006 0.00021 0.00083 170 4YZ -0.00026 0.00002 -0.00072 0.00180 0.00159 171 21 O 1S 0.00019 0.00019 0.00544 -0.00734 -0.03167 172 2S -0.00045 -0.00029 -0.00957 0.01101 0.07296 173 2PX -0.00011 0.00508 0.06140 -0.13428 -0.20339 174 2PY -0.00116 -0.00267 -0.02504 0.05029 0.10242 175 2PZ 0.00244 0.00231 0.02891 -0.05299 -0.16622 176 3S -0.00182 -0.00030 0.01114 -0.02113 0.06148 177 3PX 0.00016 0.00271 0.02950 -0.06859 -0.11483 178 3PY -0.00086 -0.00189 -0.01988 0.03897 0.07207 179 3PZ 0.00143 0.00230 0.01287 -0.02134 -0.07392 180 4XX 0.00007 -0.00014 -0.00454 0.00745 -0.00358 181 4YY 0.00011 -0.00024 -0.00101 0.00075 0.00510 182 4ZZ -0.00010 0.00040 0.00007 -0.00102 0.00026 183 4XY 0.00009 0.00019 0.00488 -0.00957 -0.01096 184 4XZ -0.00008 0.00024 -0.00449 0.00710 0.00483 185 4YZ 0.00015 -0.00004 0.00225 -0.00410 -0.00966 186 22 H 1S 0.00095 0.00140 -0.00547 0.01456 0.02211 187 2S 0.00289 0.00325 -0.00465 0.01452 0.04433 188 23 H 1S -0.00255 -0.00075 -0.00257 0.00419 0.00918 189 2S -0.00457 -0.00055 -0.00118 -0.00012 0.01053 121 122 123 124 125 121 2PY 0.42599 122 2PZ 0.02669 0.38058 123 3S -0.01242 -0.01098 0.31625 124 3PX 0.04212 -0.07422 -0.07923 0.10210 125 3PY 0.13231 -0.02242 0.00035 0.03460 0.06091 126 3PZ -0.01243 0.15799 0.01062 -0.05195 -0.02490 127 4XX -0.00878 0.01401 -0.00970 0.00299 -0.00243 128 4YY 0.01524 -0.00339 -0.00214 0.00051 0.00270 129 4ZZ -0.01293 -0.00972 -0.00268 -0.00101 -0.00229 130 4XY 0.00522 -0.00874 0.00204 -0.00018 0.00254 131 4XZ -0.00767 0.00482 0.00136 0.00141 -0.00045 132 4YZ -0.00755 -0.00974 0.01146 -0.00394 -0.00175 133 15 H 1S -0.03833 -0.00096 -0.06777 0.00390 -0.02513 134 2S -0.06528 0.01155 -0.05775 0.00121 -0.02681 135 16 H 1S -0.15412 -0.20592 0.12506 -0.01559 -0.03305 136 2S -0.12893 -0.17872 0.03185 0.00901 -0.02166 137 17 H 1S -0.00032 0.00427 0.01342 -0.00280 -0.00236 138 2S -0.00619 0.01405 0.01867 -0.01389 -0.00915 139 18 H 1S 0.00919 -0.00692 -0.03549 0.00880 0.01333 140 2S -0.00046 -0.02055 -0.02788 0.00945 0.01186 141 19 C 1S 0.01071 0.00305 0.00650 0.00687 0.00769 142 2S -0.03350 -0.00848 -0.01024 -0.01237 -0.01744 143 2PX 0.01760 0.02135 0.04354 0.01858 0.00366 144 2PY -0.02306 0.03351 -0.01526 0.03418 -0.02807 145 2PZ 0.02046 0.00104 0.03395 0.02385 0.00393 146 3S -0.05838 -0.00141 0.01182 -0.02286 -0.02955 147 3PX 0.01651 0.01571 0.02207 0.00336 0.00189 148 3PY -0.00029 0.02531 -0.00704 0.01578 0.00044 149 3PZ 0.01912 -0.00359 0.00649 0.01422 0.00851 150 4XX -0.00152 0.00635 0.00070 0.00304 0.00035 151 4YY 0.00531 -0.00654 -0.00463 -0.00377 0.00243 152 4ZZ -0.00187 0.00196 0.00345 0.00196 -0.00180 153 4XY 0.00100 0.00363 0.00071 -0.00321 0.00264 154 4XZ 0.00027 0.00204 -0.00205 0.00057 0.00019 155 4YZ 0.00267 -0.00150 0.00041 0.00023 0.00269 156 20 O 1S 0.00151 0.00607 -0.01989 0.00179 -0.00727 157 2S -0.01688 -0.01121 0.04148 -0.00378 0.01084 158 2PX 0.04073 0.02722 0.03608 -0.04194 0.01479 159 2PY 0.06280 0.00957 0.11866 -0.01177 0.07717 160 2PZ 0.04417 -0.04514 -0.01541 0.03511 0.03558 161 3S 0.02928 -0.04450 0.07946 -0.01068 0.03948 162 3PX 0.02422 0.02972 0.02530 -0.03361 0.00726 163 3PY 0.04611 0.00661 0.07702 -0.00511 0.05315 164 3PZ 0.03759 -0.04492 -0.01832 0.03324 0.02897 165 4XX -0.00379 0.00368 0.00037 -0.00094 -0.00174 166 4YY -0.00299 0.00144 -0.00661 -0.00016 -0.00409 167 4ZZ -0.00297 -0.00067 -0.00182 0.00075 -0.00104 168 4XY 0.00650 -0.00057 -0.00089 0.00273 0.00121 169 4XZ 0.00107 0.00047 -0.00011 0.00052 -0.00042 170 4YZ 0.00420 0.00019 0.00069 0.00054 0.00067 171 21 O 1S 0.00855 -0.02052 0.03380 0.00146 0.00805 172 2S -0.03036 0.04639 -0.08825 -0.00810 -0.01706 173 2PX 0.11494 -0.17667 -0.04584 -0.03643 0.01396 174 2PY -0.02522 0.05502 0.06733 -0.00677 0.04481 175 2PZ 0.05457 -0.04793 -0.07015 -0.07154 0.02345 176 3S 0.03366 0.04501 -0.13685 -0.00746 -0.00472 177 3PX 0.06272 -0.08887 -0.01156 -0.02006 0.00307 178 3PY -0.02426 0.04421 0.05080 -0.00476 0.02676 179 3PZ 0.03365 -0.04085 -0.04603 -0.02931 0.01972 180 4XX -0.00837 0.00709 0.00775 -0.00389 -0.00340 181 4YY -0.00026 0.00222 0.00225 0.00017 0.00245 182 4ZZ -0.00426 -0.00959 0.00105 0.00271 -0.00073 183 4XY -0.00399 -0.00952 -0.00513 -0.00202 -0.00286 184 4XZ -0.00269 -0.00338 0.00467 0.00132 -0.00028 185 4YZ -0.00389 -0.00047 -0.00375 -0.00474 -0.00156 186 22 H 1S -0.00654 0.01384 0.01141 0.01172 -0.00153 187 2S 0.00701 0.00343 -0.00428 0.02486 0.01078 188 23 H 1S -0.00478 0.00503 0.02006 0.00750 -0.00880 189 2S 0.00343 0.00798 0.02004 0.00854 -0.00642 126 127 128 129 130 126 3PZ 0.08064 127 4XX 0.00391 0.00316 128 4YY -0.00029 -0.00089 0.00139 129 4ZZ -0.00337 -0.00084 -0.00022 0.00178 130 4XY -0.00295 -0.00074 0.00012 0.00051 0.00143 131 4XZ -0.00049 0.00022 -0.00076 0.00043 -0.00040 132 4YZ -0.00166 -0.00053 -0.00018 0.00025 0.00044 133 15 H 1S -0.00060 0.00287 0.00094 0.00195 -0.00158 134 2S 0.00191 0.00423 -0.00266 0.00382 0.00002 135 16 H 1S -0.07221 -0.01131 -0.00357 0.01018 0.00437 136 2S -0.06408 -0.00919 -0.00251 0.01092 0.00395 137 17 H 1S 0.00381 0.00032 -0.00044 -0.00019 0.00088 138 2S 0.00889 0.00063 -0.00063 -0.00042 0.00108 139 18 H 1S -0.00562 0.00059 0.00006 0.00008 -0.00042 140 2S -0.00855 -0.00135 0.00028 0.00122 -0.00079 141 19 C 1S 0.00057 -0.00025 0.00102 -0.00118 -0.00163 142 2S 0.00296 0.00097 -0.00263 0.00267 0.00384 143 2PX 0.01078 -0.00418 0.00348 -0.00363 -0.00473 144 2PY 0.02050 0.00068 0.00258 -0.00460 -0.00903 145 2PZ -0.00581 -0.00247 0.00283 -0.00311 -0.00471 146 3S 0.01477 -0.00044 -0.00220 0.00201 0.00274 147 3PX 0.00650 0.00010 0.00149 -0.00329 -0.00230 148 3PY 0.00510 0.00298 -0.00085 -0.00222 -0.00376 149 3PZ -0.00761 -0.00306 0.00136 0.00066 -0.00110 150 4XX 0.00217 -0.00058 -0.00008 0.00041 0.00012 151 4YY -0.00312 -0.00037 0.00021 0.00054 0.00003 152 4ZZ 0.00082 0.00113 -0.00011 -0.00111 -0.00029 153 4XY -0.00079 -0.00004 -0.00054 0.00054 0.00034 154 4XZ 0.00027 0.00063 -0.00028 -0.00016 0.00031 155 4YZ -0.00218 0.00106 -0.00045 -0.00033 0.00025 156 20 O 1S -0.00064 0.00016 -0.00107 -0.00048 -0.00010 157 2S 0.00562 -0.00014 0.00150 0.00122 0.00000 158 2PX -0.00156 0.00168 -0.00320 -0.00293 -0.00620 159 2PY -0.02535 0.00150 -0.00470 -0.00046 -0.00354 160 2PZ -0.03058 -0.00176 -0.00145 0.00389 -0.00342 161 3S -0.01211 -0.00364 0.00273 0.00185 -0.00004 162 3PX 0.00488 0.00092 -0.00158 -0.00214 -0.00398 163 3PY -0.01768 0.00135 -0.00348 -0.00038 -0.00197 164 3PZ -0.02910 -0.00171 -0.00042 0.00321 -0.00092 165 4XX 0.00252 -0.00007 0.00015 -0.00002 -0.00037 166 4YY 0.00182 0.00015 0.00001 0.00002 0.00044 167 4ZZ -0.00099 0.00028 -0.00016 0.00002 -0.00013 168 4XY 0.00011 -0.00037 0.00051 -0.00020 0.00038 169 4XZ 0.00045 -0.00003 0.00026 -0.00015 0.00003 170 4YZ -0.00008 -0.00010 0.00026 -0.00034 0.00028 171 21 O 1S 0.00801 -0.00503 0.00176 0.00087 0.00505 172 2S -0.02068 0.01226 -0.00397 -0.00142 -0.01161 173 2PX -0.04145 0.00363 0.00923 -0.00741 0.00834 174 2PY 0.00056 0.01465 -0.01644 0.00207 0.01289 175 2PZ -0.01158 -0.03229 0.00679 0.02528 0.01211 176 3S -0.02897 0.01068 0.00055 -0.00311 -0.01559 177 3PX -0.01666 0.00498 0.00524 -0.00727 0.00288 178 3PY 0.00331 0.01003 -0.01100 0.00089 0.00731 179 3PZ -0.01699 -0.02221 0.00421 0.01729 0.00705 180 4XX 0.00390 -0.00039 -0.00021 0.00026 -0.00036 181 4YY 0.00035 0.00083 -0.00084 0.00008 0.00097 182 4ZZ -0.00325 -0.00018 0.00008 0.00010 0.00001 183 4XY -0.00169 0.00018 0.00031 0.00001 0.00009 184 4XZ -0.00248 0.00025 -0.00022 -0.00020 -0.00026 185 4YZ 0.00077 -0.00111 0.00011 0.00117 0.00028 186 22 H 1S 0.00748 -0.00355 0.00046 0.00121 -0.00003 187 2S -0.00338 -0.00590 0.00083 0.00373 0.00040 188 23 H 1S 0.00187 0.00254 0.00006 -0.00354 -0.00161 189 2S 0.00229 0.00605 0.00013 -0.00659 -0.00271 131 132 133 134 135 131 4XZ 0.00159 132 4YZ -0.00013 0.00160 133 15 H 1S 0.00088 -0.00744 0.21604 134 2S 0.00170 -0.00694 0.16228 0.14637 135 16 H 1S 0.00288 0.01276 -0.01280 -0.00987 0.21607 136 2S 0.00301 0.00972 -0.00984 -0.00855 0.16240 137 17 H 1S -0.00021 -0.00058 -0.00150 0.01628 -0.00304 138 2S -0.00042 -0.00094 0.01426 0.03192 -0.00533 139 18 H 1S 0.00134 -0.00042 -0.00302 -0.00882 -0.00150 140 2S 0.00245 0.00088 -0.00532 -0.01628 0.01435 141 19 C 1S -0.00001 -0.00154 -0.00691 -0.00755 -0.00690 142 2S 0.00077 0.00359 0.01916 0.02164 0.01914 143 2PX -0.00314 -0.00403 -0.01886 -0.02673 -0.01880 144 2PY -0.00046 -0.00592 0.02866 0.02974 -0.02869 145 2PZ -0.00292 -0.00277 -0.01701 -0.03171 -0.01683 146 3S -0.00124 0.00472 0.02720 0.02323 0.02716 147 3PX -0.00130 -0.00128 -0.01424 -0.02022 -0.01423 148 3PY 0.00156 -0.00264 0.02139 0.01945 -0.02138 149 3PZ 0.00101 -0.00196 -0.00417 -0.00542 -0.00400 150 4XX 0.00080 -0.00025 -0.00043 0.00135 -0.00042 151 4YY -0.00013 -0.00013 0.00097 0.00177 0.00097 152 4ZZ -0.00050 0.00019 -0.00222 -0.00455 -0.00223 153 4XY 0.00079 -0.00003 -0.00022 -0.00070 0.00021 154 4XZ 0.00039 0.00018 -0.00075 -0.00007 -0.00076 155 4YZ -0.00006 0.00036 0.00082 0.00124 -0.00084 156 20 O 1S 0.00019 -0.00018 0.01345 0.01333 -0.00292 157 2S -0.00045 0.00029 -0.02795 -0.02646 0.00829 158 2PX -0.00008 -0.00509 0.00897 0.00266 -0.02763 159 2PY 0.00118 -0.00266 -0.01576 -0.01734 -0.01755 160 2PZ 0.00245 -0.00226 0.05137 0.09449 -0.00037 161 3S -0.00182 0.00029 -0.06771 -0.05765 0.01577 162 3PX 0.00018 -0.00272 -0.00309 -0.01338 -0.01967 163 3PY 0.00087 -0.00188 -0.00868 -0.00730 -0.01358 164 3PZ 0.00143 -0.00227 0.03945 0.06788 0.00163 165 4XX 0.00008 0.00014 0.00262 0.00067 -0.00003 166 4YY 0.00011 0.00024 0.00072 0.00163 0.00040 167 4ZZ -0.00010 -0.00040 0.00526 0.00432 -0.00054 168 4XY -0.00009 0.00018 -0.00284 -0.00282 -0.00082 169 4XZ -0.00008 -0.00024 0.00413 0.00183 -0.00104 170 4YZ -0.00015 -0.00005 -0.00293 -0.00465 -0.00095 171 21 O 1S -0.00458 0.00339 -0.00292 -0.00165 0.01342 172 2S 0.01052 -0.00746 0.00828 0.00599 -0.02788 173 2PX -0.02387 0.01053 -0.02754 -0.04798 0.00878 174 2PY 0.01190 0.00931 0.01759 0.04031 0.01592 175 2PZ 0.00554 -0.00208 -0.00064 0.00931 0.05146 176 3S 0.00845 -0.01287 0.01576 0.00515 -0.06760 177 3PX -0.01498 0.00622 -0.01962 -0.03185 -0.00321 178 3PY 0.00822 0.00562 0.01360 0.02811 0.00881 179 3PZ 0.00554 -0.00286 0.00142 0.00945 0.03957 180 4XX 0.00040 -0.00001 -0.00003 0.00065 0.00261 181 4YY 0.00056 0.00074 0.00040 0.00171 0.00074 182 4ZZ -0.00038 0.00031 -0.00055 -0.00131 0.00525 183 4XY -0.00107 0.00043 0.00082 -0.00016 0.00284 184 4XZ 0.00033 0.00017 -0.00105 -0.00135 0.00412 185 4YZ 0.00026 0.00003 0.00095 0.00129 0.00295 186 22 H 1S 0.00096 -0.00139 0.00055 0.00429 0.00061 187 2S 0.00290 -0.00323 0.00152 0.01223 0.00162 188 23 H 1S -0.00254 0.00073 -0.00858 -0.02037 -0.00862 189 2S -0.00457 0.00051 -0.01989 -0.03459 -0.02002 136 137 138 139 140 136 2S 0.14662 137 17 H 1S -0.00889 0.21654 138 2S -0.01634 0.17846 0.17060 139 18 H 1S 0.01629 -0.02780 -0.03245 0.21652 140 2S 0.03202 -0.03248 -0.03830 0.17845 0.17062 141 19 C 1S -0.00755 0.00041 -0.00042 0.00041 -0.00043 142 2S 0.02164 -0.00113 0.00171 -0.00112 0.00174 143 2PX -0.02662 0.00199 -0.00077 0.00198 -0.00078 144 2PY -0.02984 -0.00318 -0.00110 0.00319 0.00110 145 2PZ -0.03152 0.00231 -0.00148 0.00229 -0.00149 146 3S 0.02324 -0.00243 0.00192 -0.00238 0.00204 147 3PX -0.02021 0.00249 0.00222 0.00249 0.00223 148 3PY -0.01945 -0.00306 -0.00232 0.00307 0.00233 149 3PZ -0.00523 0.00331 0.00393 0.00327 0.00389 150 4XX 0.00137 0.00048 0.00066 0.00047 0.00066 151 4YY 0.00176 -0.00026 -0.00007 -0.00027 -0.00009 152 4ZZ -0.00457 -0.00013 -0.00073 -0.00012 -0.00071 153 4XY 0.00070 -0.00051 -0.00117 0.00051 0.00117 154 4XZ -0.00008 0.00009 0.00012 0.00009 0.00011 155 4YZ -0.00128 0.00032 0.00113 -0.00032 -0.00113 156 20 O 1S -0.00166 -0.00221 -0.00085 0.00069 0.00084 157 2S 0.00601 0.00398 0.00152 -0.00152 -0.00207 158 2PX -0.04810 -0.01410 -0.02453 0.00197 0.00651 159 2PY -0.04018 -0.00072 -0.00298 0.00107 -0.00302 160 2PZ 0.00981 0.00413 0.02403 -0.00100 -0.00716 161 3S 0.00521 0.01754 0.01034 -0.00489 -0.00366 162 3PX -0.03192 -0.01312 -0.02101 0.00323 0.00692 163 3PY -0.02802 -0.00172 -0.00317 0.00032 -0.00349 164 3PZ 0.00980 0.00291 0.01732 -0.00052 -0.00666 165 4XX 0.00066 -0.00112 -0.00076 0.00031 0.00063 166 4YY 0.00170 -0.00044 0.00005 0.00012 0.00026 167 4ZZ -0.00130 -0.00039 -0.00003 -0.00005 -0.00062 168 4XY 0.00016 0.00073 0.00090 -0.00001 -0.00024 169 4XZ -0.00135 0.00024 0.00042 -0.00005 -0.00011 170 4YZ -0.00132 0.00006 -0.00090 0.00011 0.00018 171 21 O 1S 0.01327 0.00069 0.00084 -0.00221 -0.00085 172 2S -0.02632 -0.00152 -0.00208 0.00397 0.00150 173 2PX 0.00233 0.00195 0.00647 -0.01404 -0.02452 174 2PY 0.01761 -0.00108 0.00295 0.00075 0.00312 175 2PZ 0.09477 -0.00092 -0.00703 0.00399 0.02388 176 3S -0.05744 -0.00489 -0.00367 0.01757 0.01030 177 3PX -0.01361 0.00321 0.00689 -0.01309 -0.02099 178 3PY 0.00750 -0.00032 0.00342 0.00176 0.00328 179 3PZ 0.06814 -0.00044 -0.00652 0.00278 0.01718 180 4XX 0.00067 0.00030 0.00062 -0.00112 -0.00075 181 4YY 0.00166 0.00012 0.00026 -0.00045 0.00005 182 4ZZ 0.00428 -0.00004 -0.00061 -0.00040 -0.00005 183 4XY 0.00281 0.00001 0.00024 -0.00073 -0.00090 184 4XZ 0.00182 -0.00005 -0.00011 0.00024 0.00043 185 4YZ 0.00467 -0.00011 -0.00019 -0.00006 0.00090 186 22 H 1S 0.00439 0.00172 0.00214 0.00170 0.00212 187 2S 0.01239 0.00247 0.00205 0.00242 0.00197 188 23 H 1S -0.02046 -0.00016 -0.00276 -0.00014 -0.00273 189 2S -0.03480 -0.00289 -0.00974 -0.00286 -0.00972 141 142 143 144 145 141 19 C 1S 2.04980 142 2S -0.06536 0.34401 143 2PX -0.01492 0.02579 0.42287 144 2PY -0.00002 0.00001 -0.00001 0.29284 145 2PZ -0.01460 0.02455 -0.04369 0.00039 0.43104 146 3S -0.14934 0.25956 0.04542 0.00012 0.05340 147 3PX -0.01093 0.02311 0.14853 0.00001 -0.00974 148 3PY -0.00004 0.00008 0.00000 0.07000 0.00019 149 3PZ -0.01239 0.02353 -0.00997 0.00016 0.14570 150 4XX -0.01772 0.00002 0.02229 -0.00002 -0.01163 151 4YY -0.01306 -0.01042 -0.01641 -0.00011 -0.01534 152 4ZZ -0.01776 -0.00018 -0.00757 0.00014 0.02512 153 4XY 0.00000 0.00001 -0.00003 -0.02187 0.00002 154 4XZ 0.00064 -0.00104 -0.01452 0.00002 -0.00907 155 4YZ -0.00002 0.00004 0.00001 -0.01961 0.00016 156 20 O 1S 0.00369 -0.00203 0.01650 -0.02839 0.01437 157 2S -0.00667 0.00266 -0.03944 0.06751 -0.03500 158 2PX -0.02608 0.05222 -0.05709 0.12971 -0.05468 159 2PY 0.06003 -0.13219 0.14831 -0.21933 0.13737 160 2PZ -0.02283 0.04712 -0.05327 0.13288 -0.05004 161 3S 0.01952 -0.05231 -0.03145 0.03838 -0.02385 162 3PX -0.00698 0.01543 -0.03630 0.05172 -0.01456 163 3PY 0.03593 -0.07770 0.08670 -0.13331 0.08037 164 3PZ -0.00605 0.01346 -0.01380 0.06387 -0.04026 165 4XX 0.00026 -0.00094 0.01060 -0.00240 -0.00016 166 4YY -0.00706 0.01316 -0.01149 0.01027 -0.01070 167 4ZZ 0.00047 -0.00078 0.00014 -0.00118 0.00873 168 4XY 0.00317 -0.00597 -0.00323 -0.00256 0.00393 169 4XZ -0.00132 0.00175 0.00249 0.00092 0.00293 170 4YZ 0.00360 -0.00671 0.00523 -0.00512 -0.00272 171 21 O 1S 0.00370 -0.00205 0.01651 0.02848 0.01424 172 2S -0.00670 0.00271 -0.03946 -0.06773 -0.03471 173 2PX -0.02609 0.05226 -0.05704 -0.12996 -0.05412 174 2PY -0.06019 0.13257 -0.14864 -0.22046 -0.13671 175 2PZ -0.02260 0.04662 -0.05261 -0.13227 -0.04874 176 3S 0.01952 -0.05235 -0.03139 -0.03842 -0.02360 177 3PX -0.00699 0.01545 -0.03628 -0.05177 -0.01430 178 3PY -0.03599 0.07786 -0.08682 -0.13386 -0.08000 179 3PZ -0.00592 0.01318 -0.01339 -0.06357 -0.03958 180 4XX 0.00026 -0.00094 0.01060 0.00240 -0.00017 181 4YY -0.00709 0.01321 -0.01153 -0.01035 -0.01064 182 4ZZ 0.00050 -0.00083 0.00018 0.00125 0.00870 183 4XY -0.00317 0.00598 0.00325 -0.00258 -0.00390 184 4XZ -0.00130 0.00172 0.00247 -0.00090 0.00295 185 4YZ -0.00356 0.00665 -0.00517 -0.00507 0.00284 186 22 H 1S -0.05933 0.12322 0.26710 -0.00015 -0.08277 187 2S -0.01122 0.03314 0.21772 -0.00019 -0.09064 188 23 H 1S -0.06040 0.12453 -0.05683 0.00067 0.27250 189 2S -0.01088 0.03268 -0.06618 0.00055 0.22329 146 147 148 149 150 146 3S 0.23463 147 3PX 0.02197 0.05957 148 3PY 0.00009 0.00001 0.02656 149 3PZ 0.02054 -0.00317 0.00007 0.06178 150 4XX 0.00147 0.00582 0.00000 -0.00074 0.00330 151 4YY -0.01323 -0.00598 -0.00003 -0.00436 -0.00116 152 4ZZ 0.00424 -0.00035 0.00003 0.00461 -0.00163 153 4XY 0.00000 -0.00001 -0.00392 0.00001 0.00000 154 4XZ -0.00349 -0.00444 0.00000 -0.00334 -0.00037 155 4YZ 0.00005 0.00001 -0.00253 0.00003 0.00000 156 20 O 1S 0.02933 -0.00267 -0.00279 -0.00223 0.00247 157 2S -0.07435 0.00614 0.00249 0.00505 -0.00520 158 2PX 0.03459 -0.00005 0.05040 -0.05116 -0.02301 159 2PY -0.09850 0.05008 -0.01538 0.04778 -0.00199 160 2PZ 0.01356 -0.04774 0.06273 0.03266 0.00928 161 3S -0.13507 0.01161 -0.00404 0.01372 -0.00881 162 3PX 0.00973 0.00208 0.02179 -0.02875 -0.01518 163 3PY -0.05966 0.02869 -0.00618 0.02793 -0.00167 164 3PZ -0.00876 -0.02640 0.03400 0.02291 0.00881 165 4XX 0.00106 0.00307 -0.00031 0.00048 0.00102 166 4YY 0.00994 -0.00365 0.00079 -0.00368 0.00008 167 4ZZ 0.00112 -0.00010 0.00033 0.00201 -0.00048 168 4XY -0.00486 -0.00189 -0.00195 0.00268 0.00079 169 4XZ 0.00072 0.00167 -0.00029 0.00114 -0.00002 170 4YZ -0.00478 0.00278 -0.00252 -0.00287 -0.00005 171 21 O 1S 0.02931 -0.00268 0.00280 -0.00225 0.00248 172 2S -0.07430 0.00617 -0.00251 0.00508 -0.00521 173 2PX 0.03460 -0.00007 -0.05064 -0.05106 -0.02302 174 2PY 0.09862 -0.05030 -0.01580 -0.04761 0.00203 175 2PZ 0.01329 -0.04751 -0.06266 0.03339 0.00928 176 3S -0.13509 0.01167 0.00405 0.01372 -0.00883 177 3PX 0.00974 0.00207 -0.02192 -0.02874 -0.01519 178 3PY 0.05966 -0.02880 -0.00639 -0.02783 0.00170 179 3PZ -0.00889 -0.02626 -0.03399 0.02334 0.00882 180 4XX 0.00105 0.00308 0.00032 0.00048 0.00102 181 4YY 0.00998 -0.00367 -0.00082 -0.00366 0.00008 182 4ZZ 0.00109 -0.00008 -0.00031 0.00199 -0.00048 183 4XY 0.00486 0.00190 -0.00196 -0.00267 -0.00080 184 4XZ 0.00070 0.00166 0.00031 0.00114 -0.00001 185 4YZ 0.00475 -0.00276 -0.00251 0.00291 0.00004 186 22 H 1S 0.10339 0.09170 -0.00001 -0.01105 0.01972 187 2S 0.02272 0.06406 -0.00003 -0.00659 0.02108 188 23 H 1S 0.11835 -0.00597 0.00023 0.08570 -0.01166 189 2S 0.04236 -0.00768 0.00016 0.05272 -0.01535 151 152 153 154 155 151 4YY 0.00350 152 4ZZ -0.00151 0.00354 153 4XY 0.00000 -0.00001 0.00262 154 4XZ 0.00050 0.00011 0.00000 0.00108 155 4YZ 0.00000 0.00001 0.00101 0.00000 0.00270 156 20 O 1S -0.00623 0.00221 0.00420 -0.00159 0.00447 157 2S 0.01487 -0.00450 -0.00995 0.00388 -0.01071 158 2PX 0.01429 0.00590 0.00552 0.00058 -0.01718 159 2PY 0.00443 -0.00020 0.02069 -0.01275 0.02071 160 2PZ 0.01612 -0.02733 -0.01785 -0.00356 0.01099 161 3S 0.02338 -0.00773 -0.00817 0.00179 -0.00916 162 3PX 0.00765 0.00640 0.00630 0.00051 -0.01054 163 3PY 0.00351 -0.00055 0.01299 -0.00774 0.01313 164 3PZ 0.01026 -0.01964 -0.01103 -0.00271 0.00930 165 4XX -0.00060 -0.00043 -0.00007 -0.00044 0.00043 166 4YY -0.00034 0.00003 -0.00086 0.00098 -0.00098 167 4ZZ -0.00037 0.00075 0.00035 -0.00029 0.00012 168 4XY -0.00054 -0.00001 -0.00050 0.00026 0.00044 169 4XZ -0.00030 0.00038 -0.00010 -0.00002 -0.00034 170 4YZ -0.00058 0.00083 0.00069 0.00021 -0.00043 171 21 O 1S -0.00626 0.00224 -0.00421 -0.00157 -0.00443 172 2S 0.01495 -0.00458 0.00997 0.00384 0.01061 173 2PX 0.01442 0.00580 -0.00554 0.00061 0.01715 174 2PY -0.00424 -0.00006 0.02081 0.01265 0.02068 175 2PZ 0.01606 -0.02728 0.01776 -0.00370 -0.01134 176 3S 0.02344 -0.00778 0.00818 0.00176 0.00899 177 3PX 0.00773 0.00634 -0.00632 0.00053 0.01055 178 3PY -0.00340 0.00038 0.01306 0.00767 0.01310 179 3PZ 0.01022 -0.01961 0.01097 -0.00280 -0.00954 180 4XX -0.00061 -0.00043 0.00006 -0.00044 -0.00043 181 4YY -0.00034 0.00002 0.00087 0.00098 0.00097 182 4ZZ -0.00038 0.00076 -0.00036 -0.00029 -0.00011 183 4XY 0.00054 0.00001 -0.00051 -0.00026 0.00044 184 4XZ -0.00030 0.00037 0.00010 -0.00001 0.00034 185 4YZ 0.00058 -0.00082 0.00068 -0.00022 -0.00044 186 22 H 1S -0.01172 -0.01119 -0.00001 -0.00762 -0.00001 187 2S -0.00622 -0.01556 0.00000 -0.00624 -0.00004 188 23 H 1S -0.01301 0.02109 -0.00001 -0.00339 0.00010 189 2S -0.00899 0.02318 -0.00002 -0.00124 0.00011 156 157 158 159 160 156 20 O 1S 2.07541 157 2S -0.17780 0.50327 158 2PX -0.01395 0.02883 0.62454 159 2PY -0.03942 0.07406 0.02642 0.66728 160 2PZ -0.00301 0.00224 -0.13103 0.04417 0.73988 161 3S -0.24350 0.59037 0.06587 0.21682 0.03699 162 3PX -0.01055 0.02131 0.37882 0.03520 -0.15330 163 3PY -0.02640 0.05039 0.03469 0.42556 0.04412 164 3PZ -0.00297 0.00283 -0.13979 0.04887 0.48866 165 4XX -0.01573 -0.00175 -0.01477 0.00519 0.00402 166 4YY -0.01269 -0.00830 0.00189 -0.04109 -0.00274 167 4ZZ -0.01353 -0.00644 0.00459 0.00589 -0.00564 168 4XY 0.00163 -0.00362 -0.02691 -0.00868 0.00453 169 4XZ -0.00360 0.00772 -0.00112 -0.00085 -0.00856 170 4YZ 0.00138 -0.00288 0.00434 -0.00241 -0.03007 171 21 O 1S 0.00084 -0.00165 -0.00623 -0.01111 -0.00792 172 2S -0.00165 0.00417 0.01094 0.02962 0.01620 173 2PX -0.00621 0.01095 -0.01124 -0.00058 -0.00299 174 2PY 0.01110 -0.02958 0.00050 0.13490 0.00540 175 2PZ -0.00800 0.01636 -0.00293 -0.00608 0.00049 176 3S -0.01230 0.02577 0.05090 0.05846 0.05617 177 3PX -0.00840 0.01770 -0.00987 0.00035 0.00971 178 3PY 0.00483 -0.01324 0.00204 0.10229 0.00761 179 3PZ -0.00895 0.01878 0.00190 -0.00164 0.01153 180 4XX 0.00026 -0.00029 -0.00279 0.00293 -0.00120 181 4YY 0.00033 -0.00122 0.00035 -0.00229 0.00091 182 4ZZ -0.00027 0.00074 -0.00133 0.00178 -0.00318 183 4XY -0.00086 0.00210 -0.00025 -0.00351 -0.00019 184 4XZ 0.00019 -0.00065 -0.00108 0.00286 -0.00092 185 4YZ -0.00065 0.00152 -0.00001 -0.00165 0.00078 186 22 H 1S 0.01071 -0.02518 -0.06021 0.01452 0.03222 187 2S 0.00580 -0.01405 -0.10847 0.03650 0.08645 188 23 H 1S 0.00873 -0.02070 0.01940 0.01255 -0.07695 189 2S 0.00316 -0.00757 0.05969 0.03085 -0.14731 161 162 163 164 165 161 3S 0.74512 162 3PX 0.04493 0.24057 163 3PY 0.14145 0.03085 0.27345 164 3PZ 0.02882 -0.13281 0.04016 0.33241 165 4XX -0.00293 -0.00865 0.00266 0.00368 0.00107 166 4YY -0.01796 -0.00018 -0.02584 -0.00340 -0.00036 167 4ZZ -0.00707 0.00334 0.00372 -0.00365 0.00001 168 4XY -0.00570 -0.01617 -0.00625 0.00504 0.00039 169 4XZ 0.00733 0.00009 -0.00082 -0.00517 0.00006 170 4YZ -0.00384 0.00539 -0.00214 -0.01909 -0.00021 171 21 O 1S -0.01231 -0.00841 -0.00484 -0.00890 0.00026 172 2S 0.02580 0.01770 0.01328 0.01868 -0.00029 173 2PX 0.05068 -0.00981 -0.00203 0.00189 -0.00279 174 2PY -0.05845 -0.00037 0.10228 0.00118 -0.00292 175 2PZ 0.05682 0.00971 -0.00817 0.01151 -0.00120 176 3S 0.07868 0.04182 0.02966 0.04720 -0.00096 177 3PX 0.04166 -0.00887 -0.00074 0.00648 -0.00141 178 3PY -0.02965 0.00076 0.07541 0.00299 -0.00148 179 3PZ 0.04763 0.00646 -0.00336 0.01727 -0.00072 180 4XX -0.00095 -0.00141 0.00148 -0.00072 0.00049 181 4YY -0.00490 -0.00038 -0.00033 -0.00011 -0.00029 182 4ZZ 0.00120 -0.00062 0.00092 -0.00212 -0.00002 183 4XY 0.00282 -0.00063 -0.00260 -0.00005 0.00009 184 4XZ -0.00052 -0.00050 0.00169 -0.00044 0.00005 185 4YZ 0.00225 0.00058 -0.00135 0.00023 0.00001 186 22 H 1S -0.04578 -0.04887 0.00768 0.03366 0.00710 187 2S -0.01745 -0.07888 0.02158 0.07754 0.00685 188 23 H 1S -0.04069 0.02278 0.00641 -0.06640 -0.00221 189 2S -0.01505 0.05450 0.01808 -0.11123 -0.00344 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00022 0.00074 168 4XY 0.00035 -0.00032 0.00160 169 4XZ -0.00004 0.00011 0.00002 0.00047 170 4YZ 0.00012 0.00014 0.00002 0.00031 0.00150 171 21 O 1S 0.00033 -0.00027 0.00086 0.00019 0.00064 172 2S -0.00123 0.00074 -0.00210 -0.00064 -0.00152 173 2PX 0.00036 -0.00130 0.00024 -0.00108 0.00001 174 2PY 0.00229 -0.00178 -0.00352 -0.00285 -0.00168 175 2PZ 0.00088 -0.00319 0.00021 -0.00090 -0.00079 176 3S -0.00491 0.00121 -0.00283 -0.00051 -0.00221 177 3PX -0.00037 -0.00061 0.00062 -0.00051 -0.00059 178 3PY 0.00033 -0.00091 -0.00260 -0.00168 -0.00136 179 3PZ -0.00012 -0.00213 0.00006 -0.00043 -0.00023 180 4XX -0.00029 -0.00002 -0.00009 0.00005 -0.00001 181 4YY 0.00084 -0.00029 -0.00012 -0.00015 -0.00014 182 4ZZ -0.00029 0.00023 0.00001 0.00007 0.00004 183 4XY 0.00011 0.00000 -0.00029 0.00002 -0.00013 184 4XZ -0.00015 0.00007 -0.00002 0.00004 0.00002 185 4YZ 0.00014 -0.00003 -0.00013 -0.00002 -0.00033 186 22 H 1S -0.00035 -0.00215 -0.00208 0.00130 -0.00013 187 2S -0.00299 -0.00267 0.00153 0.00018 -0.00106 188 23 H 1S 0.00004 0.00562 -0.00039 0.00271 -0.00163 189 2S -0.00204 0.00580 -0.00119 0.00244 0.00286 171 172 173 174 175 171 21 O 1S 2.07541 172 2S -0.17778 0.50318 173 2PX -0.01394 0.02882 0.62448 174 2PY 0.03942 -0.07404 -0.02692 0.66665 175 2PZ -0.00313 0.00246 -0.13117 -0.04397 0.74057 176 3S -0.24357 0.59044 0.06565 -0.21689 0.03758 177 3PX -0.01049 0.02121 0.37887 -0.03585 -0.15330 178 3PY 0.02641 -0.05040 -0.03535 0.42504 -0.04401 179 3PZ -0.00302 0.00291 -0.13979 -0.04871 0.48942 180 4XX -0.01574 -0.00174 -0.01475 -0.00516 0.00402 181 4YY -0.01269 -0.00829 0.00185 0.04107 -0.00271 182 4ZZ -0.01351 -0.00648 0.00461 -0.00589 -0.00577 183 4XY -0.00164 0.00365 0.02690 -0.00869 -0.00453 184 4XZ -0.00360 0.00771 -0.00122 0.00085 -0.00855 185 4YZ -0.00138 0.00288 -0.00434 -0.00249 0.03007 186 22 H 1S 0.01072 -0.02519 -0.06026 -0.01438 0.03236 187 2S 0.00582 -0.01410 -0.10857 -0.03614 0.08674 188 23 H 1S 0.00872 -0.02066 0.01948 -0.01285 -0.07699 189 2S 0.00315 -0.00754 0.05996 -0.03139 -0.14758 176 177 178 179 180 176 3S 0.74547 177 3PX 0.04469 0.24067 178 3PY -0.14153 -0.03147 0.27307 179 3PZ 0.02917 -0.13279 -0.04004 0.33307 180 4XX -0.00292 -0.00864 -0.00263 0.00368 0.00107 181 4YY -0.01796 -0.00022 0.02581 -0.00339 -0.00035 182 4ZZ -0.00711 0.00337 -0.00371 -0.00374 0.00001 183 4XY 0.00572 0.01618 -0.00627 -0.00504 -0.00039 184 4XZ 0.00733 0.00003 0.00083 -0.00516 0.00007 185 4YZ 0.00388 -0.00538 -0.00219 0.01911 0.00021 186 22 H 1S -0.04582 -0.04892 -0.00754 0.03378 0.00710 187 2S -0.01753 -0.07896 -0.02126 0.07776 0.00685 188 23 H 1S -0.04059 0.02286 -0.00665 -0.06647 -0.00221 189 2S -0.01489 0.05472 -0.01845 -0.11149 -0.00344 181 182 183 184 185 181 4YY 0.00294 182 4ZZ -0.00022 0.00074 183 4XY -0.00035 0.00032 0.00160 184 4XZ -0.00004 0.00011 -0.00002 0.00047 185 4YZ -0.00012 -0.00015 0.00002 -0.00031 0.00150 186 22 H 1S -0.00035 -0.00214 0.00208 0.00129 0.00013 187 2S -0.00298 -0.00266 -0.00153 0.00018 0.00107 188 23 H 1S 0.00006 0.00560 0.00040 0.00271 0.00166 189 2S -0.00206 0.00580 0.00121 0.00244 -0.00284 186 187 188 189 186 22 H 1S 0.22400 187 2S 0.17784 0.17555 188 23 H 1S -0.04369 -0.08693 0.22489 189 2S -0.08445 -0.11491 0.17966 0.18219 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05467 2 2S -0.01309 0.32308 3 2PX 0.00000 0.00000 0.34582 4 2PY 0.00000 0.00000 0.00000 0.41084 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38944 6 3S -0.03744 0.24166 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11147 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09498 10 4XX -0.00093 -0.00862 0.00000 0.00000 0.00000 11 4YY -0.00143 0.00110 0.00000 0.00000 0.00000 12 4ZZ -0.00108 -0.00521 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00019 -0.00054 -0.00022 -0.00052 17 2S -0.00019 0.00498 0.01074 0.00392 0.01033 18 2PX -0.00069 0.01444 0.01078 0.00812 0.02173 19 2PY -0.00017 0.00350 0.00788 -0.00062 0.00526 20 2PZ -0.00054 0.01065 0.01972 0.00598 0.00704 21 3S 0.00041 0.00497 0.01142 0.00943 0.01523 22 3PX -0.00068 0.01139 0.00019 0.00506 0.01363 23 3PY -0.00021 0.00176 0.00568 0.00070 0.00320 24 3PZ -0.00048 0.00837 0.01311 0.00382 -0.00157 25 4XX -0.00002 0.00031 -0.00064 0.00033 0.00100 26 4YY 0.00000 -0.00017 -0.00017 -0.00005 -0.00016 27 4ZZ -0.00001 0.00019 0.00087 0.00019 -0.00057 28 4XY -0.00003 0.00048 0.00027 0.00004 0.00064 29 4XZ -0.00006 0.00117 0.00060 0.00061 0.00029 30 4YZ -0.00002 0.00036 0.00062 0.00003 0.00017 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00003 -0.00008 -0.00002 33 2PX 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 34 2PY 0.00000 -0.00011 -0.00012 -0.00028 -0.00006 35 2PZ 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 36 3S -0.00001 -0.00049 0.00053 -0.00364 -0.00075 37 3PX -0.00001 -0.00026 0.00000 -0.00009 -0.00036 38 3PY 0.00008 -0.00217 -0.00081 -0.00459 -0.00080 39 3PZ 0.00000 -0.00029 -0.00003 -0.00040 0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00008 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00008 0.00000 -0.00021 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S 0.00008 -0.00095 0.00000 -0.00130 0.00000 52 3PX 0.00000 0.00000 -0.00154 0.00001 0.00000 53 3PY 0.00012 -0.00071 0.00000 0.00135 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 0.00000 -0.00025 -0.00017 63 2PX 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 64 2PY 0.00000 -0.00029 0.00000 -0.00052 -0.00037 65 2PZ 0.00000 -0.00005 -0.00001 -0.00006 -0.00007 66 3S -0.00002 -0.00098 -0.00001 -0.00537 0.00137 67 3PX 0.00000 -0.00010 -0.00129 0.00000 -0.00002 68 3PY 0.00009 -0.00208 -0.00019 -0.00544 0.00123 69 3PZ -0.00009 0.00028 -0.00013 0.00003 0.00062 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00006 0.00003 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00003 0.00001 0.00008 0.00005 76 6 C 1S 0.00000 -0.00043 -0.00005 -0.00055 -0.00190 77 2S -0.00047 0.00993 0.00080 0.00832 0.03069 78 2PX -0.00003 0.00043 0.01265 -0.00022 0.00677 79 2PY -0.00051 0.00830 0.00019 -0.00038 0.02498 80 2PZ -0.00198 0.03063 0.00486 0.02338 0.04364 81 3S 0.00071 0.00355 0.00056 0.01104 0.01445 82 3PX 0.00014 -0.00078 0.02012 -0.00052 0.00330 83 3PY -0.00037 0.00353 -0.00004 0.00111 0.01516 84 3PZ -0.00039 0.01399 0.00217 0.00834 0.00289 85 4XX 0.00000 -0.00029 0.00002 -0.00016 -0.00059 86 4YY 0.00001 -0.00038 -0.00002 -0.00023 -0.00063 87 4ZZ -0.00011 0.00176 0.00021 0.00191 -0.00047 88 4XY 0.00000 0.00006 0.00035 0.00000 0.00017 89 4XZ -0.00001 0.00010 0.00117 0.00012 0.00013 90 4YZ -0.00012 0.00138 0.00016 -0.00003 0.00187 91 7 H 1S -0.00196 0.03107 0.00110 0.09766 0.00011 92 2S -0.00125 0.01328 0.00057 0.06443 -0.00003 93 8 H 1S 0.00000 -0.00018 -0.00040 -0.00001 -0.00006 94 2S 0.00016 -0.00314 -0.00724 -0.00007 -0.00038 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00006 0.00019 0.00012 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00000 0.00007 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00019 0.00035 101 12 H 1S 0.00000 -0.00018 -0.00004 0.00000 -0.00062 102 2S 0.00023 -0.00335 -0.00058 0.00001 -0.01010 103 13 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2S 0.00000 -0.00011 0.00061 0.00006 0.00021 105 2PX 0.00000 0.00029 0.00354 0.00055 0.00159 106 2PY 0.00000 0.00001 0.00058 -0.00002 0.00018 107 2PZ 0.00000 0.00023 0.00240 0.00026 0.00061 108 3S 0.00016 0.00014 0.00587 0.00138 0.00122 109 3PX 0.00002 -0.00022 0.00826 0.00199 0.00699 110 3PY -0.00001 -0.00029 0.00285 0.00017 0.00123 111 3PZ 0.00000 0.00115 0.00815 0.00091 0.00034 112 4XX 0.00000 0.00005 0.00011 0.00003 0.00012 113 4YY 0.00000 0.00000 -0.00002 0.00000 -0.00001 114 4ZZ 0.00000 -0.00001 -0.00003 0.00000 -0.00002 115 4XY 0.00000 0.00002 0.00004 0.00000 0.00002 116 4XZ 0.00000 0.00005 0.00019 0.00003 0.00004 117 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 120 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 122 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 123 3S 0.00000 -0.00034 -0.00018 -0.00074 -0.00002 124 3PX 0.00001 -0.00040 -0.00010 -0.00022 -0.00035 125 3PY -0.00001 -0.00012 0.00004 -0.00049 0.00012 126 3PZ 0.00000 -0.00028 -0.00008 -0.00009 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00006 134 2S 0.00004 -0.00069 -0.00192 -0.00001 -0.00229 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00002 0.00006 0.00005 0.00006 137 17 H 1S 0.00000 -0.00013 -0.00006 0.00000 -0.00047 138 2S 0.00018 -0.00264 -0.00005 -0.00009 -0.00805 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00007 0.00001 0.00015 0.00016 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00004 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00004 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00004 -0.00031 0.00000 0.00000 162 3PX 0.00000 -0.00025 -0.00161 -0.00003 -0.00010 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00003 -0.00028 -0.00001 0.00007 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00005 0.00001 -0.00001 6 7 8 9 10 6 3S 0.32136 7 3PX 0.00000 0.12666 8 3PY 0.00000 0.00000 0.05694 9 3PZ 0.00000 0.00000 0.00000 0.08828 10 4XX -0.00617 0.00000 0.00000 0.00000 0.00133 11 4YY 0.00226 0.00000 0.00000 0.00000 -0.00015 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 C 1S 0.00005 -0.00030 -0.00022 -0.00031 -0.00002 17 2S 0.00353 0.00577 0.00270 0.00502 0.00055 18 2PX 0.01151 0.00016 0.00116 0.01010 -0.00067 19 2PY 0.00258 0.00457 -0.00148 0.00281 0.00044 20 2PZ 0.01290 0.00782 0.00185 -0.00110 0.00109 21 3S -0.00854 -0.00011 0.00514 0.00847 0.00150 22 3PX 0.00551 -0.00485 0.00063 0.00793 -0.00055 23 3PY -0.00007 0.00494 -0.00018 0.00135 0.00041 24 3PZ 0.00786 0.00763 0.00080 -0.00309 0.00106 25 4XX 0.00124 -0.00131 0.00044 0.00133 0.00006 26 4YY -0.00040 0.00010 -0.00035 -0.00035 -0.00003 27 4ZZ -0.00031 0.00157 -0.00002 -0.00082 -0.00010 28 4XY 0.00018 0.00001 0.00015 0.00016 -0.00003 29 4XZ 0.00056 0.00001 0.00006 -0.00001 -0.00004 30 4YZ 0.00019 0.00015 0.00010 0.00000 0.00001 31 3 C 1S 0.00001 0.00000 0.00005 0.00003 0.00000 32 2S -0.00035 -0.00020 -0.00099 -0.00047 0.00000 33 2PX 0.00025 0.00000 0.00112 -0.00066 0.00000 34 2PY -0.00118 -0.00091 -0.00111 -0.00091 -0.00001 35 2PZ -0.00027 -0.00020 0.00054 0.00003 0.00000 36 3S -0.00222 0.00316 -0.00709 -0.00376 -0.00009 37 3PX 0.00095 0.00042 0.00196 -0.00144 0.00000 38 3PY -0.00441 -0.00057 -0.00396 -0.00200 -0.00015 39 3PZ -0.00096 -0.00015 0.00031 0.00050 -0.00002 40 4XX -0.00002 0.00009 0.00002 -0.00001 0.00000 41 4YY 0.00003 -0.00009 0.00003 0.00001 0.00000 42 4ZZ 0.00002 -0.00006 -0.00003 0.00002 0.00000 43 4XY 0.00002 0.00000 0.00001 0.00006 0.00000 44 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 45 4YZ 0.00004 0.00005 0.00003 0.00000 0.00000 46 4 C 1S 0.00008 0.00000 0.00012 0.00000 0.00000 47 2S -0.00095 0.00000 -0.00072 0.00000 0.00000 48 2PX 0.00000 -0.00153 0.00000 0.00000 0.00000 49 2PY -0.00130 -0.00001 0.00134 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00078 0.00000 51 3S -0.00513 -0.00001 -0.00142 0.00000 0.00000 52 3PX 0.00001 -0.00792 0.00001 0.00000 0.00000 53 3PY -0.00140 -0.00001 0.00556 0.00000 0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00272 0.00000 55 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00003 0.00000 -0.00004 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 C 1S 0.00005 0.00000 0.00008 0.00008 0.00000 62 2S -0.00120 -0.00002 -0.00150 -0.00140 0.00000 63 2PX -0.00011 -0.00123 -0.00017 -0.00029 0.00000 64 2PY -0.00179 -0.00022 0.00029 -0.00251 0.00000 65 2PZ -0.00178 -0.00009 -0.00033 -0.00032 0.00000 66 3S -0.00138 -0.00053 -0.00708 0.00315 -0.00007 67 3PX 0.00004 -0.00546 -0.00010 -0.00052 0.00000 68 3PY -0.00412 -0.00098 -0.00231 0.00216 -0.00019 69 3PZ -0.00159 -0.00048 0.00020 -0.00026 -0.00006 70 4XX 0.00002 0.00000 0.00000 -0.00001 0.00000 71 4YY 0.00011 0.00002 0.00014 0.00000 0.00000 72 4ZZ 0.00003 -0.00002 0.00007 0.00011 0.00000 73 4XY 0.00000 0.00018 -0.00001 0.00003 0.00000 74 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 75 4YZ 0.00023 0.00001 0.00021 0.00006 0.00000 76 6 C 1S -0.00058 0.00004 -0.00064 -0.00151 0.00000 77 2S 0.01079 -0.00035 0.00673 0.01821 -0.00048 78 2PX -0.00030 0.02206 -0.00049 0.00374 0.00003 79 2PY 0.00579 0.00001 -0.00111 0.01180 -0.00018 80 2PZ 0.03374 0.00193 0.01006 0.00661 -0.00092 81 3S -0.01412 0.00061 0.00537 0.00303 -0.00036 82 3PX -0.00195 0.03528 -0.00068 0.00279 -0.00009 83 3PY 0.00172 -0.00065 0.00057 0.01092 -0.00051 84 3PZ 0.01435 0.00201 0.00386 -0.00033 -0.00042 85 4XX -0.00065 -0.00005 -0.00022 -0.00030 0.00002 86 4YY -0.00069 -0.00011 -0.00053 -0.00039 -0.00001 87 4ZZ 0.00228 0.00030 0.00079 -0.00064 0.00001 88 4XY 0.00002 0.00031 0.00000 0.00006 0.00000 89 4XZ -0.00002 0.00072 -0.00001 0.00003 0.00000 90 4YZ 0.00076 0.00001 0.00004 0.00015 -0.00005 91 7 H 1S 0.04206 -0.00006 0.04385 0.00007 -0.00105 92 2S 0.02063 -0.00061 0.04353 -0.00012 -0.00215 93 8 H 1S -0.00069 -0.00492 0.00023 -0.00031 0.00013 94 2S -0.00007 -0.01871 0.00065 0.00075 0.00094 95 9 H 1S -0.00002 0.00018 -0.00010 0.00004 0.00000 96 2S -0.00007 0.00159 -0.00004 0.00029 0.00000 97 10 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 98 2S 0.00027 0.00003 -0.00012 0.00001 0.00000 99 11 H 1S 0.00010 0.00000 0.00005 0.00020 0.00000 100 2S 0.00152 -0.00010 0.00100 0.00246 0.00000 101 12 H 1S -0.00352 0.00020 -0.00006 -0.00375 0.00001 102 2S -0.01309 0.00079 -0.00015 -0.01604 0.00030 103 13 C 1S 0.00005 -0.00013 -0.00003 -0.00015 0.00000 104 2S 0.00001 0.00228 0.00045 0.00161 0.00005 105 2PX 0.00160 0.00970 0.00127 0.00642 0.00011 106 2PY 0.00013 0.00195 -0.00014 0.00135 0.00004 107 2PZ 0.00276 0.00894 0.00113 0.00063 0.00009 108 3S 0.00490 0.01267 0.00249 0.00593 0.00037 109 3PX 0.00221 0.01082 0.00206 0.01243 0.00061 110 3PY 0.00040 0.00514 -0.00031 0.00262 0.00016 111 3PZ 0.00542 0.01378 0.00164 -0.00148 0.00033 112 4XX 0.00080 0.00063 0.00026 0.00065 0.00000 113 4YY -0.00014 -0.00023 -0.00004 -0.00017 0.00000 114 4ZZ -0.00037 -0.00027 -0.00014 -0.00017 0.00000 115 4XY 0.00001 0.00007 0.00005 0.00005 0.00000 116 4XZ 0.00020 0.00033 0.00007 0.00004 0.00000 117 4YZ 0.00002 0.00007 0.00001 0.00000 0.00000 118 14 C 1S 0.00000 0.00002 0.00000 0.00001 0.00000 119 2S -0.00011 -0.00040 -0.00010 -0.00018 0.00000 120 2PX 0.00012 -0.00026 0.00056 -0.00001 0.00000 121 2PY -0.00016 -0.00073 -0.00003 -0.00056 0.00000 122 2PZ -0.00008 -0.00049 0.00025 0.00000 0.00000 123 3S -0.00103 -0.00143 -0.00062 -0.00040 0.00000 124 3PX 0.00009 -0.00091 0.00134 -0.00060 0.00001 125 3PY -0.00103 0.00075 -0.00061 -0.00060 -0.00001 126 3PZ -0.00039 -0.00107 0.00065 -0.00014 0.00003 127 4XX 0.00000 -0.00002 0.00003 0.00001 0.00000 128 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 129 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 130 4XY 0.00001 0.00008 0.00003 0.00005 0.00000 131 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00000 132 4YZ 0.00002 0.00008 0.00002 0.00001 0.00000 133 15 H 1S -0.00103 -0.00154 -0.00003 -0.00084 0.00000 134 2S -0.00651 -0.00840 -0.00011 -0.00673 -0.00004 135 16 H 1S 0.00001 0.00005 -0.00001 0.00003 0.00000 136 2S 0.00023 0.00090 -0.00007 0.00065 0.00000 137 17 H 1S -0.00296 0.00041 -0.00002 -0.00286 -0.00001 138 2S -0.01209 0.00353 -0.00020 -0.01327 -0.00035 139 18 H 1S 0.00005 0.00001 -0.00004 0.00006 0.00000 140 2S 0.00060 -0.00019 -0.00008 0.00102 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00002 0.00003 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00008 0.00031 0.00003 -0.00001 0.00000 147 3PX -0.00003 0.00018 -0.00007 -0.00001 0.00000 148 3PY -0.00007 0.00024 0.00000 -0.00001 0.00000 149 3PZ 0.00001 0.00004 0.00001 0.00016 0.00000 150 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00006 -0.00011 0.00002 -0.00005 0.00000 158 2PX -0.00054 -0.00154 -0.00007 -0.00020 0.00000 159 2PY -0.00002 0.00001 -0.00001 -0.00001 0.00000 160 2PZ -0.00015 -0.00024 -0.00002 0.00016 0.00000 161 3S -0.00022 -0.00129 0.00006 -0.00032 -0.00001 162 3PX -0.00470 -0.00858 -0.00045 -0.00111 0.00005 163 3PY -0.00012 0.00006 -0.00008 -0.00004 0.00000 164 3PZ -0.00115 -0.00159 -0.00011 0.00150 0.00001 165 4XX -0.00001 0.00017 0.00000 0.00001 0.00000 166 4YY 0.00002 -0.00003 0.00000 0.00001 0.00000 167 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00007 -0.00003 -0.00007 -0.00002 0.00000 177 3PX -0.00003 0.00019 -0.00019 0.00001 0.00000 178 3PY -0.00005 0.00006 0.00000 0.00001 0.00000 179 3PZ -0.00001 0.00000 -0.00004 0.00003 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00004 -0.00006 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 189 2S 0.00047 0.00051 0.00030 -0.00022 0.00000 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00027 0.00135 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00092 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 2 C 1S 0.00001 -0.00001 -0.00002 -0.00006 -0.00002 17 2S -0.00027 0.00009 0.00039 0.00110 0.00036 18 2PX -0.00028 0.00037 0.00028 0.00053 0.00062 19 2PY -0.00005 0.00022 0.00005 0.00056 0.00003 20 2PZ -0.00025 -0.00067 0.00056 0.00024 0.00018 21 3S -0.00150 0.00043 0.00020 0.00075 0.00022 22 3PX -0.00062 0.00057 0.00001 0.00001 0.00018 23 3PY -0.00032 0.00011 0.00011 0.00017 0.00005 24 3PZ -0.00050 -0.00075 0.00014 -0.00001 -0.00001 25 4XX -0.00003 -0.00008 -0.00002 0.00001 0.00000 26 4YY 0.00002 -0.00003 0.00000 -0.00003 0.00000 27 4ZZ -0.00003 0.00004 -0.00002 0.00000 -0.00002 28 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 29 4XZ -0.00002 -0.00001 0.00002 0.00002 0.00001 30 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00030 -0.00007 0.00003 0.00001 0.00003 37 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 38 3PY 0.00057 -0.00013 0.00011 -0.00006 0.00008 39 3PZ 0.00003 0.00000 0.00001 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PY -0.00004 -0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 63 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 64 2PY 0.00013 -0.00002 0.00000 0.00000 0.00010 65 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 66 3S 0.00045 -0.00011 0.00000 -0.00001 0.00012 67 3PX -0.00002 0.00003 0.00005 0.00015 0.00000 68 3PY 0.00069 -0.00016 0.00000 0.00000 0.00016 69 3PZ 0.00003 0.00000 0.00001 0.00000 0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 -0.00014 0.00000 -0.00001 -0.00011 77 2S -0.00039 0.00205 0.00004 0.00009 0.00135 78 2PX -0.00001 0.00032 0.00030 0.00140 0.00015 79 2PY -0.00022 0.00195 0.00000 0.00004 -0.00004 80 2PZ -0.00039 -0.00043 0.00014 0.00010 0.00200 81 3S -0.00154 0.00283 0.00002 0.00001 0.00039 82 3PX -0.00002 0.00032 0.00021 0.00112 0.00001 83 3PY -0.00035 0.00106 0.00000 -0.00002 -0.00002 84 3PZ -0.00044 -0.00035 0.00003 0.00002 0.00008 85 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00003 86 4YY 0.00004 -0.00011 0.00000 -0.00001 0.00000 87 4ZZ -0.00017 0.00006 0.00000 0.00002 -0.00008 88 4XY 0.00000 -0.00001 0.00000 -0.00003 0.00000 89 4XZ -0.00002 0.00003 0.00003 -0.00003 0.00000 90 4YZ 0.00001 -0.00009 0.00000 -0.00002 0.00002 91 7 H 1S 0.00760 -0.00121 0.00008 0.00000 0.00000 92 2S 0.00683 -0.00288 0.00001 0.00000 0.00000 93 8 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 94 2S -0.00014 -0.00020 -0.00002 -0.00003 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00008 0.00000 0.00002 0.00000 102 2S -0.00032 0.00043 0.00000 0.00008 -0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00001 0.00005 0.00001 105 2PX -0.00002 0.00001 0.00004 0.00017 0.00003 106 2PY 0.00000 0.00001 0.00000 0.00004 0.00000 107 2PZ -0.00001 -0.00001 0.00002 0.00003 0.00001 108 3S -0.00022 0.00001 0.00004 0.00021 0.00001 109 3PX -0.00034 0.00010 0.00004 0.00027 0.00007 110 3PY -0.00001 -0.00004 0.00000 0.00008 -0.00001 111 3PZ -0.00010 -0.00004 0.00005 0.00003 0.00000 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00003 0.00000 0.00001 0.00002 0.00001 124 3PX -0.00001 0.00004 0.00001 0.00005 0.00001 125 3PY 0.00004 -0.00004 0.00001 -0.00003 0.00000 126 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00012 0.00000 0.00004 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00010 0.00000 0.00002 0.00000 138 2S -0.00012 0.00099 -0.00001 -0.00002 -0.00002 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05100 17 2S -0.01178 0.30692 18 2PX 0.00000 0.00000 0.39798 19 2PY 0.00000 0.00000 0.00000 0.38096 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40076 21 3S -0.03460 0.23106 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10458 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09989 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10151 25 4XX -0.00135 -0.00131 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00375 0.00000 0.00000 0.00000 27 4ZZ -0.00137 -0.00096 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00013 0.00000 -0.00105 0.00000 32 2S -0.00013 0.00358 0.00000 0.02285 0.00000 33 2PX 0.00000 0.00000 0.00018 0.00000 0.00000 34 2PY -0.00105 0.02286 0.00000 0.07741 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00030 36 3S 0.00026 0.00333 0.00000 0.02731 0.00000 37 3PX 0.00000 -0.00001 -0.00147 0.00000 0.00000 38 3PY -0.00140 0.01994 -0.00001 0.03438 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00090 40 4XX 0.00000 -0.00023 0.00000 -0.00060 0.00000 41 4YY -0.00011 0.00254 0.00000 0.00254 0.00000 42 4ZZ 0.00000 -0.00022 0.00000 -0.00061 0.00000 43 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00002 -0.00011 -0.00002 48 2PX 0.00000 -0.00003 -0.00002 -0.00012 -0.00002 49 2PY 0.00000 -0.00008 -0.00003 -0.00027 -0.00002 50 2PZ 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 51 3S 0.00001 -0.00035 0.00025 -0.00117 -0.00026 52 3PX 0.00000 -0.00021 -0.00001 -0.00092 -0.00020 53 3PY 0.00005 -0.00098 0.00112 -0.00110 0.00055 54 3PZ 0.00003 -0.00047 -0.00067 -0.00090 0.00003 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 63 2PX 0.00000 -0.00001 -0.00001 0.00001 -0.00002 64 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 3S 0.00002 -0.00039 -0.00066 -0.00021 -0.00073 67 3PX 0.00002 -0.00038 -0.00015 0.00024 -0.00056 68 3PY 0.00001 -0.00015 -0.00021 0.00008 -0.00073 69 3PZ 0.00001 -0.00010 -0.00048 -0.00047 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00018 78 2PX 0.00000 -0.00006 0.00003 0.00000 -0.00012 79 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 80 2PZ 0.00000 -0.00014 -0.00024 0.00000 -0.00039 81 3S 0.00003 -0.00046 0.00026 -0.00002 -0.00164 82 3PX 0.00006 -0.00106 0.00022 0.00002 -0.00145 83 3PY 0.00000 -0.00005 -0.00005 0.00013 -0.00019 84 3PZ 0.00007 -0.00081 0.00014 -0.00003 -0.00163 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00004 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00002 0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00015 -0.00027 -0.00010 92 2S 0.00016 -0.00232 -0.00262 -0.00423 -0.00163 93 8 H 1S -0.00167 0.02761 0.07896 0.00971 0.00840 94 2S -0.00061 0.01020 0.05160 0.00582 0.00553 95 9 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00002 96 2S 0.00014 -0.00233 -0.00148 -0.00476 -0.00033 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00003 0.00028 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 0.00013 0.00001 0.00026 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 105 2PX 0.00000 -0.00003 -0.00012 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 -0.00046 -0.00140 0.00001 -0.00006 109 3PX 0.00004 -0.00053 -0.00092 -0.00001 0.00000 110 3PY 0.00000 -0.00001 -0.00006 -0.00005 0.00000 111 3PZ 0.00000 -0.00005 -0.00016 0.00000 -0.00010 112 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00009 -0.00018 -0.00005 0.00002 124 3PX 0.00002 -0.00047 -0.00062 -0.00008 0.00003 125 3PY 0.00000 0.00005 -0.00005 -0.00001 0.00000 126 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 134 2S 0.00000 -0.00009 0.00004 0.00003 0.00015 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00002 0.00000 -0.00001 -0.00002 137 17 H 1S -0.00166 0.02734 0.00238 0.01178 0.08347 138 2S -0.00054 0.00981 0.00173 0.00734 0.05607 139 18 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 140 2S 0.00010 -0.00189 -0.00014 -0.00485 -0.00167 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.31893 22 3PX 0.00000 0.08802 23 3PY 0.00000 0.00000 0.08801 24 3PZ 0.00000 0.00000 0.00000 0.08261 25 4XX 0.00001 0.00000 0.00000 0.00000 0.00158 26 4YY -0.00309 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00071 0.00000 0.00000 0.00000 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00027 0.00000 -0.00140 0.00000 0.00000 32 2S 0.00332 0.00001 0.01991 0.00000 -0.00023 33 2PX 0.00000 -0.00150 0.00001 0.00000 0.00000 34 2PY 0.02732 0.00000 0.03436 0.00000 -0.00060 35 2PZ 0.00000 0.00000 0.00001 -0.00089 0.00000 36 3S -0.00701 0.00001 0.01566 0.00000 -0.00139 37 3PX -0.00001 -0.00408 0.00001 0.00000 0.00000 38 3PY 0.01574 -0.00001 0.01499 -0.00001 -0.00141 39 3PZ 0.00000 0.00000 0.00001 -0.00235 0.00000 40 4XX -0.00138 0.00000 -0.00141 0.00000 0.00000 41 4YY 0.00385 0.00000 0.00190 0.00000 -0.00001 42 4ZZ -0.00072 0.00000 -0.00134 0.00000 0.00000 43 4XY 0.00000 0.00075 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00070 0.00000 46 4 C 1S -0.00001 -0.00001 0.00008 0.00000 0.00000 47 2S -0.00049 -0.00027 -0.00216 -0.00029 0.00000 48 2PX 0.00052 -0.00001 -0.00083 -0.00004 0.00000 49 2PY -0.00362 -0.00010 -0.00455 -0.00041 0.00000 50 2PZ -0.00075 -0.00036 -0.00080 0.00005 0.00000 51 3S -0.00219 0.00096 -0.00439 -0.00095 -0.00002 52 3PX 0.00310 0.00041 -0.00059 -0.00016 0.00009 53 3PY -0.00705 0.00198 -0.00391 0.00032 0.00002 54 3PZ -0.00373 -0.00146 -0.00198 0.00049 -0.00001 55 4XX -0.00009 0.00000 -0.00015 -0.00002 0.00000 56 4YY 0.00030 0.00000 0.00057 0.00003 0.00000 57 4ZZ -0.00007 -0.00001 -0.00013 0.00000 0.00000 58 4XY 0.00004 0.00000 0.00011 0.00001 0.00000 59 4XZ 0.00001 0.00000 -0.00006 0.00000 0.00000 60 4YZ 0.00003 0.00001 0.00008 0.00000 0.00000 61 5 C 1S 0.00001 0.00001 0.00001 0.00001 0.00000 62 2S -0.00037 -0.00015 -0.00024 -0.00019 0.00000 63 2PX -0.00035 -0.00004 0.00046 -0.00018 0.00000 64 2PY -0.00024 -0.00035 0.00007 -0.00030 0.00000 65 2PZ -0.00026 0.00006 -0.00083 0.00001 0.00000 66 3S -0.00462 -0.00259 -0.00130 -0.00266 -0.00001 67 3PX -0.00213 0.00003 0.00187 -0.00091 0.00002 68 3PY -0.00178 -0.00089 -0.00004 -0.00191 -0.00005 69 3PZ -0.00085 -0.00120 -0.00215 -0.00013 -0.00001 70 4XX 0.00002 0.00001 0.00000 0.00001 0.00000 71 4YY 0.00003 -0.00001 0.00004 -0.00001 0.00000 72 4ZZ -0.00003 0.00001 -0.00006 -0.00001 0.00000 73 4XY -0.00002 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00000 75 4YZ -0.00001 -0.00002 0.00000 -0.00002 0.00000 76 6 C 1S 0.00004 0.00005 0.00000 0.00012 0.00000 77 2S -0.00071 -0.00085 0.00004 -0.00186 0.00000 78 2PX -0.00204 0.00009 0.00005 -0.00014 -0.00001 79 2PY 0.00001 0.00003 0.00008 -0.00002 0.00000 80 2PZ -0.00169 -0.00283 0.00007 -0.00269 0.00000 81 3S 0.00201 0.00099 0.00009 -0.00190 -0.00003 82 3PX -0.00776 -0.00005 0.00013 -0.00104 -0.00018 83 3PY -0.00023 -0.00005 0.00086 -0.00029 -0.00001 84 3PZ 0.00116 -0.00079 -0.00001 -0.00201 0.00004 85 4XX 0.00005 0.00002 0.00000 0.00012 0.00000 86 4YY -0.00010 -0.00006 0.00000 -0.00011 0.00000 87 4ZZ 0.00018 0.00022 0.00000 0.00020 0.00000 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 89 4XZ 0.00008 0.00004 0.00000 0.00015 0.00000 90 4YZ -0.00001 -0.00001 -0.00005 -0.00001 0.00000 91 7 H 1S -0.00420 -0.00192 -0.00088 -0.00129 -0.00001 92 2S -0.01555 -0.00615 -0.00443 -0.00391 -0.00021 93 8 H 1S 0.03245 0.05178 0.00694 0.00450 0.00483 94 2S 0.00484 0.05225 0.00592 0.00450 0.00527 95 9 H 1S -0.00223 -0.00135 -0.00207 -0.00004 0.00000 96 2S -0.01006 -0.00360 -0.00673 -0.00055 -0.00006 97 10 H 1S 0.00008 0.00000 0.00024 0.00001 0.00000 98 2S 0.00143 0.00011 0.00299 0.00013 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 -0.00003 0.00001 -0.00009 0.00000 101 12 H 1S 0.00007 0.00009 0.00001 0.00010 0.00000 102 2S 0.00126 0.00120 0.00015 0.00171 0.00001 103 13 C 1S 0.00003 0.00007 0.00000 0.00000 0.00000 104 2S -0.00058 -0.00117 0.00001 -0.00002 0.00000 105 2PX -0.00073 -0.00048 0.00005 -0.00002 0.00003 106 2PY -0.00002 -0.00002 -0.00013 0.00000 0.00000 107 2PZ -0.00002 -0.00008 0.00000 -0.00016 0.00000 108 3S -0.00313 -0.00502 0.00008 -0.00017 0.00021 109 3PX -0.00273 -0.00069 0.00010 -0.00005 0.00050 110 3PY -0.00008 -0.00010 -0.00048 0.00000 0.00001 111 3PZ -0.00021 -0.00035 0.00000 -0.00061 0.00003 112 4XX 0.00000 0.00010 0.00000 0.00001 0.00000 113 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00002 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00007 0.00000 0.00000 0.00001 0.00000 120 2PX -0.00077 -0.00032 -0.00007 0.00003 0.00000 121 2PY 0.00010 0.00001 -0.00003 0.00000 0.00000 122 2PZ -0.00004 -0.00001 0.00000 -0.00006 0.00000 123 3S -0.00163 -0.00036 -0.00038 0.00010 0.00000 124 3PX -0.00522 -0.00125 0.00012 0.00015 0.00002 125 3PY 0.00111 0.00001 -0.00010 -0.00001 -0.00001 126 3PZ -0.00024 -0.00005 -0.00002 -0.00031 0.00000 127 4XX -0.00002 0.00002 0.00001 0.00000 0.00000 128 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 129 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00028 -0.00015 -0.00003 -0.00020 0.00000 134 2S -0.00130 0.00058 0.00012 -0.00024 -0.00009 135 16 H 1S 0.00003 -0.00001 0.00000 -0.00001 0.00000 136 2S 0.00074 -0.00011 -0.00004 -0.00020 0.00001 137 17 H 1S 0.03043 0.00134 0.00749 0.05245 -0.00099 138 2S -0.00037 0.00160 0.00702 0.05344 -0.00308 139 18 H 1S -0.00145 -0.00001 -0.00261 -0.00125 0.00000 140 2S -0.00363 -0.00018 -0.00787 -0.00393 0.00024 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00002 -0.00002 0.00001 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00005 0.00015 0.00001 0.00000 0.00000 162 3PX 0.00014 0.00015 0.00003 0.00005 0.00000 163 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 164 3PZ -0.00003 -0.00003 0.00000 0.00005 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00001 0.00001 0.00001 0.00000 0.00000 177 3PX 0.00006 0.00003 0.00002 0.00000 0.00000 178 3PY 0.00000 0.00002 0.00001 0.00000 0.00000 179 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00001 0.00000 -0.00001 0.00000 26 27 28 29 30 26 4YY 0.00124 27 4ZZ -0.00010 0.00155 28 4XY 0.00000 0.00000 0.00088 29 4XZ 0.00000 0.00000 0.00000 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 31 3 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 32 2S 0.00254 -0.00022 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00109 0.00000 0.00000 34 2PY 0.00254 -0.00061 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00109 36 3S 0.00385 -0.00072 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00075 0.00000 0.00000 38 3PY 0.00190 -0.00134 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00070 40 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00002 -0.00002 0.00000 0.00000 0.00000 42 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00001 49 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 50 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 51 3S 0.00002 0.00002 0.00002 -0.00001 0.00004 52 3PX -0.00010 -0.00006 0.00000 0.00000 0.00005 53 3PY 0.00003 -0.00003 0.00001 0.00002 0.00003 54 3PZ 0.00001 0.00002 0.00006 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00003 0.00001 -0.00002 -0.00001 67 3PX -0.00004 0.00000 0.00000 -0.00001 0.00000 68 3PY 0.00003 0.00002 0.00000 -0.00002 0.00001 69 3PZ -0.00001 0.00005 0.00002 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00002 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00005 0.00000 0.00003 0.00000 81 3S -0.00007 0.00019 0.00000 0.00002 0.00000 82 3PX -0.00002 0.00042 0.00000 0.00001 0.00000 83 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00004 84 3PZ -0.00009 0.00017 0.00000 0.00006 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00004 -0.00001 0.00003 0.00000 0.00002 92 2S 0.00065 -0.00015 0.00006 -0.00005 0.00005 93 8 H 1S -0.00088 -0.00092 0.00167 0.00109 0.00014 94 2S -0.00162 -0.00245 0.00036 0.00022 0.00004 95 9 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 96 2S -0.00006 0.00021 0.00028 -0.00001 0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00002 -0.00005 0.00000 0.00000 0.00000 109 3PX -0.00010 -0.00012 0.00000 0.00001 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 124 3PX -0.00001 0.00001 0.00001 0.00000 0.00000 125 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00005 0.00000 0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00081 0.00539 0.00004 0.00028 0.00200 138 2S -0.00125 0.00574 0.00001 0.00005 0.00044 139 18 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 140 2S -0.00015 -0.00007 0.00001 0.00000 0.00030 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05101 32 2S -0.01178 0.30692 33 2PX 0.00000 0.00000 0.39794 34 2PY 0.00000 0.00000 0.00000 0.38099 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40076 36 3S -0.03461 0.23118 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10461 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09994 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10148 40 4XX -0.00135 -0.00133 0.00000 0.00000 0.00000 41 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 42 4ZZ -0.00137 -0.00096 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00019 -0.00070 -0.00017 -0.00054 47 2S -0.00019 0.00497 0.01455 0.00340 0.01060 48 2PX -0.00055 0.01083 0.01110 0.00776 0.01983 49 2PY -0.00022 0.00383 0.00801 -0.00063 0.00583 50 2PZ -0.00052 0.01030 0.02185 0.00512 0.00699 51 3S 0.00005 0.00355 0.01163 0.00249 0.01286 52 3PX -0.00030 0.00580 0.00026 0.00451 0.00790 53 3PY -0.00022 0.00265 0.00113 -0.00145 0.00181 54 3PZ -0.00031 0.00502 0.01016 0.00275 -0.00111 55 4XX -0.00003 0.00056 -0.00067 0.00043 0.00111 56 4YY 0.00001 -0.00028 -0.00028 -0.00004 -0.00025 57 4ZZ -0.00001 0.00009 0.00037 0.00021 -0.00067 58 4XY -0.00002 0.00039 0.00028 0.00006 0.00055 59 4XZ -0.00007 0.00111 0.00055 0.00055 0.00024 60 4YZ -0.00002 0.00035 0.00061 0.00004 0.00018 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00018 63 2PX 0.00000 -0.00006 0.00003 0.00000 -0.00012 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 65 2PZ 0.00000 -0.00014 -0.00024 0.00000 -0.00039 66 3S 0.00003 -0.00046 0.00026 -0.00002 -0.00165 67 3PX 0.00006 -0.00107 0.00021 0.00002 -0.00144 68 3PY 0.00000 -0.00005 -0.00006 0.00014 -0.00021 69 3PZ 0.00007 -0.00081 0.00015 -0.00003 -0.00163 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00002 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 2PX 0.00000 -0.00001 -0.00001 0.00001 -0.00002 79 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 3S 0.00002 -0.00039 -0.00066 -0.00022 -0.00072 82 3PX 0.00002 -0.00038 -0.00015 0.00023 -0.00056 83 3PY 0.00001 -0.00015 -0.00022 0.00008 -0.00074 84 3PZ 0.00001 -0.00010 -0.00048 -0.00048 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00003 0.00028 0.00002 93 8 H 1S 0.00000 -0.00013 -0.00014 -0.00032 -0.00002 94 2S 0.00014 -0.00234 -0.00150 -0.00474 -0.00032 95 9 H 1S -0.00167 0.02763 0.07861 0.00990 0.00860 96 2S -0.00061 0.01021 0.05136 0.00593 0.00565 97 10 H 1S 0.00000 -0.00012 -0.00016 -0.00027 -0.00010 98 2S 0.00016 -0.00232 -0.00264 -0.00418 -0.00163 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00013 0.00001 0.00026 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00009 -0.00018 -0.00005 0.00002 109 3PX 0.00002 -0.00047 -0.00062 -0.00008 0.00003 110 3PY 0.00000 0.00005 -0.00005 -0.00001 0.00000 111 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 120 2PX 0.00000 -0.00003 -0.00012 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00002 -0.00047 -0.00143 0.00001 -0.00006 124 3PX 0.00005 -0.00054 -0.00093 -0.00001 0.00000 125 3PY 0.00000 -0.00002 -0.00006 -0.00005 0.00000 126 3PZ 0.00000 -0.00005 -0.00017 0.00000 -0.00010 127 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00002 0.00000 -0.00001 -0.00002 135 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 136 2S 0.00000 -0.00009 0.00004 0.00003 0.00015 137 17 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 138 2S 0.00010 -0.00188 -0.00013 -0.00484 -0.00168 139 18 H 1S -0.00166 0.02733 0.00236 0.01189 0.08338 140 2S -0.00054 0.00978 0.00171 0.00741 0.05602 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.31972 37 3PX 0.00000 0.08811 38 3PY 0.00000 0.00000 0.08807 39 3PZ 0.00000 0.00000 0.00000 0.08261 40 4XX -0.00001 0.00000 0.00000 0.00000 0.00157 41 4YY -0.00307 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00070 0.00000 0.00000 0.00000 -0.00021 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00041 -0.00068 -0.00021 -0.00048 -0.00002 47 2S 0.00495 0.01144 0.00170 0.00833 0.00032 48 2PX 0.01162 0.00032 0.00559 0.01320 -0.00064 49 2PY 0.00927 0.00498 0.00078 0.00372 0.00033 50 2PZ 0.01519 0.01369 0.00311 -0.00158 0.00101 51 3S -0.00867 0.00546 -0.00011 0.00775 0.00126 52 3PX -0.00007 -0.00483 0.00485 0.00770 -0.00130 53 3PY 0.00501 0.00059 -0.00013 0.00076 0.00043 54 3PZ 0.00840 0.00793 0.00132 -0.00306 0.00134 55 4XX 0.00152 -0.00055 0.00040 0.00107 0.00006 56 4YY -0.00150 -0.00063 -0.00031 -0.00051 -0.00003 57 4ZZ 0.00042 0.00058 0.00011 -0.00075 -0.00008 58 4XY 0.00019 0.00001 0.00012 0.00013 -0.00002 59 4XZ 0.00075 0.00001 0.00017 -0.00001 0.00001 60 4YZ 0.00022 0.00018 0.00005 -0.00001 0.00000 61 5 C 1S 0.00004 0.00005 0.00000 0.00012 0.00000 62 2S -0.00071 -0.00085 0.00004 -0.00185 0.00000 63 2PX -0.00205 0.00009 0.00006 -0.00014 -0.00001 64 2PY 0.00001 0.00003 0.00007 -0.00002 0.00000 65 2PZ -0.00168 -0.00284 0.00008 -0.00268 0.00000 66 3S 0.00204 0.00100 0.00010 -0.00190 -0.00003 67 3PX -0.00782 -0.00005 0.00015 -0.00104 -0.00018 68 3PY -0.00026 -0.00006 0.00085 -0.00032 -0.00001 69 3PZ 0.00125 -0.00078 -0.00001 -0.00198 0.00004 70 4XX 0.00005 0.00002 0.00000 0.00012 0.00000 71 4YY -0.00010 -0.00006 0.00000 -0.00011 0.00000 72 4ZZ 0.00018 0.00022 0.00000 0.00020 0.00000 73 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 74 4XZ 0.00008 0.00004 0.00000 0.00015 0.00000 75 4YZ -0.00001 -0.00001 -0.00005 -0.00001 0.00000 76 6 C 1S 0.00001 0.00001 0.00001 0.00001 0.00000 77 2S -0.00037 -0.00015 -0.00024 -0.00019 0.00000 78 2PX -0.00035 -0.00004 0.00046 -0.00017 0.00000 79 2PY -0.00025 -0.00035 0.00007 -0.00030 0.00000 80 2PZ -0.00026 0.00007 -0.00083 0.00001 0.00000 81 3S -0.00463 -0.00258 -0.00133 -0.00263 -0.00001 82 3PX -0.00211 0.00004 0.00186 -0.00089 0.00002 83 3PY -0.00181 -0.00090 -0.00004 -0.00191 -0.00005 84 3PZ -0.00085 -0.00118 -0.00217 -0.00012 -0.00001 85 4XX 0.00002 0.00000 0.00000 0.00001 0.00000 86 4YY 0.00003 -0.00001 0.00004 -0.00001 0.00000 87 4ZZ -0.00003 0.00001 -0.00006 -0.00001 0.00000 88 4XY -0.00002 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00000 90 4YZ -0.00001 -0.00002 0.00000 -0.00002 0.00000 91 7 H 1S 0.00008 0.00000 0.00024 0.00001 0.00000 92 2S 0.00143 0.00010 0.00300 0.00013 0.00000 93 8 H 1S -0.00224 -0.00136 -0.00205 -0.00004 0.00000 94 2S -0.01016 -0.00362 -0.00671 -0.00054 -0.00006 95 9 H 1S 0.03244 0.05157 0.00708 0.00461 0.00477 96 2S 0.00467 0.05207 0.00605 0.00459 0.00522 97 10 H 1S -0.00420 -0.00194 -0.00085 -0.00129 -0.00001 98 2S -0.01555 -0.00620 -0.00435 -0.00390 -0.00021 99 11 H 1S 0.00007 0.00009 0.00001 0.00010 0.00000 100 2S 0.00126 0.00120 0.00015 0.00170 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 -0.00003 0.00001 -0.00010 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00007 0.00000 0.00000 0.00001 0.00000 105 2PX -0.00078 -0.00032 -0.00007 0.00003 0.00000 106 2PY 0.00010 0.00001 -0.00003 0.00000 0.00000 107 2PZ -0.00004 -0.00001 0.00000 -0.00006 0.00000 108 3S -0.00163 -0.00037 -0.00039 0.00011 0.00000 109 3PX -0.00527 -0.00128 0.00012 0.00015 0.00002 110 3PY 0.00114 0.00003 -0.00010 -0.00001 -0.00001 111 3PZ -0.00025 -0.00005 -0.00002 -0.00032 0.00000 112 4XX -0.00002 0.00002 0.00001 0.00000 0.00000 113 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 -0.00001 0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00003 0.00007 0.00000 0.00000 0.00000 119 2S -0.00060 -0.00120 0.00001 -0.00002 0.00000 120 2PX -0.00076 -0.00052 0.00005 -0.00001 0.00003 121 2PY -0.00002 -0.00002 -0.00014 0.00000 0.00000 122 2PZ -0.00002 -0.00009 0.00000 -0.00016 0.00000 123 3S -0.00325 -0.00516 0.00009 -0.00016 0.00021 124 3PX -0.00282 -0.00076 0.00010 -0.00004 0.00050 125 3PY -0.00008 -0.00011 -0.00049 0.00000 0.00001 126 3PZ -0.00021 -0.00036 0.00000 -0.00063 0.00003 127 4XX 0.00000 0.00010 0.00000 0.00001 0.00000 128 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 129 4ZZ 0.00002 -0.00001 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00003 -0.00001 0.00000 -0.00001 0.00000 134 2S 0.00075 -0.00010 -0.00004 -0.00021 0.00001 135 16 H 1S -0.00029 -0.00015 -0.00003 -0.00020 0.00000 136 2S -0.00129 0.00060 0.00012 -0.00025 -0.00009 137 17 H 1S -0.00144 -0.00001 -0.00261 -0.00126 0.00000 138 2S -0.00356 -0.00018 -0.00787 -0.00397 0.00024 139 18 H 1S 0.03046 0.00133 0.00756 0.05237 -0.00099 140 2S -0.00040 0.00158 0.00708 0.05338 -0.00307 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00002 -0.00002 0.00001 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00001 0.00001 0.00000 0.00000 162 3PX 0.00006 0.00003 0.00002 0.00000 0.00000 163 3PY 0.00000 0.00002 0.00001 0.00000 0.00000 164 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00005 0.00015 0.00001 0.00000 0.00000 177 3PX 0.00015 0.00016 0.00003 0.00005 0.00000 178 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 179 3PZ -0.00003 -0.00003 0.00000 0.00006 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 -0.00001 0.00000 -0.00001 0.00000 41 42 43 44 45 41 4YY 0.00124 42 4ZZ -0.00010 0.00154 43 4XY 0.00000 0.00000 0.00088 44 4XZ 0.00000 0.00000 0.00000 0.00068 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 46 4 C 1S 0.00000 -0.00001 -0.00003 -0.00007 -0.00002 47 2S -0.00017 0.00019 0.00047 0.00118 0.00035 48 2PX -0.00018 0.00086 0.00027 0.00062 0.00061 49 2PY -0.00004 0.00019 0.00004 0.00059 0.00004 50 2PZ -0.00016 -0.00057 0.00063 0.00029 0.00016 51 3S -0.00041 -0.00032 0.00018 0.00056 0.00019 52 3PX 0.00008 0.00156 0.00001 0.00002 0.00015 53 3PY -0.00034 -0.00002 0.00015 0.00006 0.00010 54 3PZ -0.00035 -0.00082 0.00016 -0.00001 0.00000 55 4XX -0.00003 -0.00010 -0.00003 -0.00004 0.00001 56 4YY 0.00002 -0.00003 0.00000 -0.00002 0.00000 57 4ZZ -0.00003 0.00004 -0.00001 -0.00001 -0.00003 58 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 59 4XZ -0.00003 0.00000 0.00001 0.00002 0.00000 60 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00005 0.00000 0.00003 0.00000 66 3S -0.00007 0.00019 0.00000 0.00002 0.00000 67 3PX -0.00002 0.00042 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00004 69 3PZ -0.00009 0.00017 0.00000 0.00006 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00003 0.00001 -0.00002 -0.00001 82 3PX -0.00004 0.00000 0.00000 -0.00001 0.00000 83 3PY 0.00003 0.00002 0.00000 -0.00002 0.00001 84 3PZ -0.00001 0.00005 0.00002 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 94 2S -0.00006 0.00021 0.00028 -0.00001 0.00004 95 9 H 1S -0.00087 -0.00091 0.00169 0.00111 0.00015 96 2S -0.00160 -0.00243 0.00037 0.00023 0.00004 97 10 H 1S 0.00004 -0.00001 0.00003 0.00000 0.00002 98 2S 0.00065 -0.00014 0.00007 -0.00006 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 3PX -0.00001 0.00001 0.00001 0.00000 0.00000 110 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00002 -0.00005 0.00000 0.00000 0.00000 124 3PX -0.00010 -0.00012 0.00000 0.00001 0.00000 125 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00005 0.00000 0.00001 0.00000 137 17 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 138 2S -0.00015 -0.00007 0.00001 0.00000 0.00030 139 18 H 1S -0.00081 0.00538 0.00004 0.00027 0.00201 140 2S -0.00124 0.00573 0.00001 0.00004 0.00044 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05468 47 2S -0.01307 0.32295 48 2PX 0.00000 0.00000 0.34595 49 2PY 0.00000 0.00000 0.00000 0.41077 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38937 51 3S -0.03750 0.24194 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11105 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07756 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09499 55 4XX -0.00093 -0.00858 0.00000 0.00000 0.00000 56 4YY -0.00143 0.00108 0.00000 0.00000 0.00000 57 4ZZ -0.00108 -0.00521 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00043 -0.00004 -0.00055 -0.00189 62 2S -0.00047 0.00991 0.00076 0.00836 0.03063 63 2PX -0.00002 0.00040 0.01267 -0.00024 0.00655 64 2PY -0.00052 0.00834 0.00016 -0.00035 0.02516 65 2PZ -0.00197 0.03056 0.00468 0.02350 0.04361 66 3S 0.00071 0.00350 0.00052 0.01107 0.01449 67 3PX 0.00014 -0.00079 0.02006 -0.00052 0.00320 68 3PY -0.00037 0.00353 -0.00005 0.00108 0.01525 69 3PZ -0.00038 0.01395 0.00208 0.00839 0.00291 70 4XX 0.00000 -0.00029 0.00002 -0.00016 -0.00059 71 4YY 0.00001 -0.00038 -0.00002 -0.00024 -0.00062 72 4ZZ -0.00011 0.00176 0.00020 0.00191 -0.00047 73 4XY 0.00000 0.00006 0.00035 0.00000 0.00016 74 4XZ -0.00001 0.00010 0.00118 0.00011 0.00012 75 4YZ -0.00012 0.00139 0.00015 -0.00003 0.00187 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 0.00000 -0.00025 -0.00017 78 2PX 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 79 2PY 0.00000 -0.00029 0.00000 -0.00053 -0.00037 80 2PZ 0.00000 -0.00005 -0.00001 -0.00006 -0.00007 81 3S -0.00002 -0.00098 -0.00001 -0.00537 0.00137 82 3PX 0.00000 -0.00010 -0.00129 0.00000 -0.00001 83 3PY 0.00009 -0.00209 -0.00018 -0.00546 0.00122 84 3PZ -0.00009 0.00028 -0.00013 0.00003 0.00061 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00002 0.00000 0.00006 0.00003 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00003 0.00001 0.00008 0.00005 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00002 0.00000 0.00007 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00006 0.00019 0.00011 0.00001 95 9 H 1S 0.00000 -0.00018 -0.00040 -0.00001 -0.00006 96 2S 0.00016 -0.00315 -0.00723 -0.00006 -0.00038 97 10 H 1S -0.00196 0.03105 0.00116 0.09762 0.00009 98 2S -0.00124 0.01323 0.00060 0.06440 -0.00003 99 11 H 1S 0.00000 -0.00018 -0.00004 0.00000 -0.00062 100 2S 0.00023 -0.00334 -0.00058 0.00001 -0.01008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00019 0.00035 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 105 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 107 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 108 3S 0.00000 -0.00034 -0.00018 -0.00075 -0.00002 109 3PX 0.00001 -0.00040 -0.00010 -0.00023 -0.00036 110 3PY -0.00001 -0.00011 0.00005 -0.00050 0.00012 111 3PZ 0.00000 -0.00028 -0.00008 -0.00010 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 119 2S 0.00000 -0.00011 0.00065 0.00007 0.00023 120 2PX 0.00000 0.00030 0.00366 0.00058 0.00165 121 2PY 0.00000 0.00002 0.00060 -0.00003 0.00019 122 2PZ 0.00000 0.00024 0.00249 0.00027 0.00063 123 3S 0.00017 0.00014 0.00597 0.00142 0.00125 124 3PX 0.00002 -0.00022 0.00825 0.00203 0.00708 125 3PY -0.00001 -0.00029 0.00285 0.00018 0.00124 126 3PZ 0.00000 0.00117 0.00823 0.00093 0.00034 127 4XX 0.00000 0.00006 0.00012 0.00003 0.00013 128 4YY 0.00000 0.00000 -0.00002 0.00000 -0.00001 129 4ZZ 0.00000 -0.00001 -0.00003 0.00000 -0.00002 130 4XY 0.00000 0.00002 0.00004 0.00000 0.00002 131 4XZ 0.00000 0.00005 0.00020 0.00003 0.00004 132 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00002 0.00006 0.00005 0.00007 135 16 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00006 136 2S 0.00004 -0.00071 -0.00194 -0.00001 -0.00234 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00007 0.00001 0.00014 0.00016 139 18 H 1S 0.00000 -0.00013 -0.00006 0.00000 -0.00047 140 2S 0.00018 -0.00264 -0.00006 -0.00008 -0.00804 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00004 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00004 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00005 -0.00033 0.00000 0.00000 177 3PX 0.00000 -0.00026 -0.00165 -0.00003 -0.00010 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ 0.00000 -0.00003 -0.00029 -0.00001 0.00007 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00005 0.00001 -0.00001 51 52 53 54 55 51 3S 0.32284 52 3PX 0.00000 0.12578 53 3PY 0.00000 0.00000 0.05743 54 3PZ 0.00000 0.00000 0.00000 0.08825 55 4XX -0.00615 0.00000 0.00000 0.00000 0.00133 56 4YY 0.00225 0.00000 0.00000 0.00000 -0.00016 57 4ZZ -0.00502 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00058 0.00004 -0.00064 -0.00151 0.00000 62 2S 0.01076 -0.00035 0.00674 0.01819 -0.00048 63 2PX -0.00034 0.02206 -0.00049 0.00363 0.00003 64 2PY 0.00582 -0.00001 -0.00113 0.01192 -0.00018 65 2PZ 0.03373 0.00186 0.01012 0.00662 -0.00092 66 3S -0.01441 0.00057 0.00531 0.00319 -0.00036 67 3PX -0.00195 0.03527 -0.00068 0.00271 -0.00009 68 3PY 0.00171 -0.00065 0.00053 0.01098 -0.00051 69 3PZ 0.01426 0.00195 0.00385 -0.00033 -0.00043 70 4XX -0.00065 -0.00004 -0.00022 -0.00031 0.00002 71 4YY -0.00068 -0.00011 -0.00053 -0.00038 -0.00001 72 4ZZ 0.00228 0.00029 0.00080 -0.00064 0.00001 73 4XY 0.00002 0.00031 0.00000 0.00006 0.00000 74 4XZ -0.00002 0.00072 -0.00001 0.00003 0.00000 75 4YZ 0.00076 0.00001 0.00004 0.00015 -0.00005 76 6 C 1S 0.00005 0.00000 0.00008 0.00008 0.00000 77 2S -0.00120 -0.00002 -0.00151 -0.00140 0.00000 78 2PX -0.00011 -0.00123 -0.00016 -0.00027 0.00000 79 2PY -0.00180 -0.00020 0.00026 -0.00254 0.00000 80 2PZ -0.00177 -0.00008 -0.00032 -0.00032 0.00000 81 3S -0.00140 -0.00050 -0.00710 0.00314 -0.00008 82 3PX 0.00004 -0.00541 -0.00009 -0.00048 0.00000 83 3PY -0.00410 -0.00091 -0.00233 0.00208 -0.00019 84 3PZ -0.00156 -0.00045 0.00022 -0.00027 -0.00006 85 4XX 0.00002 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00011 0.00002 0.00014 0.00000 0.00000 87 4ZZ 0.00002 -0.00002 0.00007 0.00011 0.00000 88 4XY 0.00000 0.00019 -0.00001 0.00003 0.00000 89 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 90 4YZ 0.00023 0.00001 0.00021 0.00006 0.00000 91 7 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 92 2S 0.00027 0.00002 -0.00012 0.00001 0.00000 93 8 H 1S -0.00002 0.00019 -0.00010 0.00004 0.00000 94 2S -0.00007 0.00162 -0.00004 0.00029 0.00000 95 9 H 1S -0.00069 -0.00489 0.00022 -0.00031 0.00013 96 2S -0.00009 -0.01851 0.00062 0.00072 0.00094 97 10 H 1S 0.04206 -0.00005 0.04391 0.00006 -0.00105 98 2S 0.02051 -0.00062 0.04359 -0.00011 -0.00215 99 11 H 1S -0.00351 0.00020 -0.00007 -0.00376 0.00001 100 2S -0.01308 0.00077 -0.00016 -0.01600 0.00030 101 12 H 1S 0.00010 0.00000 0.00005 0.00020 0.00000 102 2S 0.00152 -0.00010 0.00101 0.00245 0.00000 103 13 C 1S 0.00000 0.00002 0.00000 0.00001 0.00000 104 2S -0.00011 -0.00041 -0.00011 -0.00018 0.00000 105 2PX 0.00012 -0.00027 0.00057 -0.00001 0.00000 106 2PY -0.00016 -0.00072 -0.00002 -0.00057 0.00000 107 2PZ -0.00008 -0.00051 0.00025 0.00000 0.00000 108 3S -0.00104 -0.00148 -0.00062 -0.00042 0.00000 109 3PX 0.00005 -0.00095 0.00135 -0.00063 0.00001 110 3PY -0.00102 0.00082 -0.00061 -0.00060 -0.00001 111 3PZ -0.00042 -0.00113 0.00067 -0.00014 0.00003 112 4XX 0.00000 -0.00002 0.00003 0.00002 0.00000 113 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 114 4ZZ -0.00001 0.00001 -0.00003 0.00000 0.00000 115 4XY 0.00001 0.00008 0.00003 0.00005 0.00000 116 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00000 117 4YZ 0.00002 0.00008 0.00002 0.00001 0.00000 118 14 C 1S 0.00005 -0.00013 -0.00003 -0.00016 0.00000 119 2S 0.00002 0.00233 0.00047 0.00166 0.00005 120 2PX 0.00167 0.00969 0.00133 0.00650 0.00011 121 2PY 0.00012 0.00195 -0.00013 0.00137 0.00004 122 2PZ 0.00284 0.00899 0.00116 0.00063 0.00010 123 3S 0.00499 0.01261 0.00255 0.00598 0.00038 124 3PX 0.00219 0.01056 0.00210 0.01242 0.00062 125 3PY 0.00038 0.00507 -0.00030 0.00261 0.00017 126 3PZ 0.00550 0.01368 0.00167 -0.00151 0.00034 127 4XX 0.00083 0.00063 0.00026 0.00067 0.00000 128 4YY -0.00015 -0.00023 -0.00004 -0.00017 0.00000 129 4ZZ -0.00038 -0.00026 -0.00015 -0.00017 0.00000 130 4XY 0.00001 0.00007 0.00005 0.00005 0.00000 131 4XZ 0.00021 0.00033 0.00007 0.00004 0.00000 132 4YZ 0.00002 0.00007 0.00001 0.00000 0.00000 133 15 H 1S 0.00001 0.00005 -0.00001 0.00003 0.00000 134 2S 0.00023 0.00090 -0.00008 0.00066 0.00000 135 16 H 1S -0.00107 -0.00156 -0.00002 -0.00085 0.00000 136 2S -0.00671 -0.00843 -0.00011 -0.00680 -0.00004 137 17 H 1S 0.00005 0.00001 -0.00004 0.00006 0.00000 138 2S 0.00059 -0.00020 -0.00009 0.00101 0.00001 139 18 H 1S -0.00297 0.00040 -0.00002 -0.00285 -0.00001 140 2S -0.01213 0.00350 -0.00019 -0.01325 -0.00035 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00002 0.00003 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00008 0.00030 0.00003 -0.00001 0.00000 147 3PX -0.00004 0.00018 -0.00007 -0.00001 0.00000 148 3PY -0.00008 0.00025 0.00000 -0.00001 0.00000 149 3PZ 0.00001 0.00004 0.00001 0.00016 0.00000 150 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 -0.00003 -0.00007 -0.00002 0.00000 162 3PX -0.00004 0.00019 -0.00020 0.00001 0.00000 163 3PY -0.00006 0.00006 0.00000 0.00002 0.00000 164 3PZ -0.00001 0.00000 -0.00004 0.00003 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00006 -0.00011 0.00002 -0.00005 0.00000 173 2PX -0.00057 -0.00157 -0.00008 -0.00020 0.00000 174 2PY -0.00002 0.00001 -0.00001 -0.00001 0.00000 175 2PZ -0.00016 -0.00024 -0.00002 0.00016 0.00000 176 3S -0.00024 -0.00130 0.00007 -0.00032 -0.00001 177 3PX -0.00486 -0.00863 -0.00046 -0.00112 0.00006 178 3PY -0.00012 0.00007 -0.00010 -0.00004 0.00000 179 3PZ -0.00118 -0.00158 -0.00012 0.00153 0.00001 180 4XX -0.00001 0.00018 0.00000 0.00001 0.00000 181 4YY 0.00002 -0.00003 0.00000 0.00001 0.00000 182 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00004 -0.00006 -0.00002 0.00000 0.00000 188 23 H 1S 0.00001 0.00001 0.00001 -0.00001 0.00000 189 2S 0.00049 0.00051 0.00031 -0.00022 0.00000 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00027 0.00135 58 4XY 0.00000 0.00000 0.00037 59 4XZ 0.00000 0.00000 0.00000 0.00093 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 61 5 C 1S 0.00001 -0.00014 0.00000 -0.00001 -0.00011 62 2S -0.00038 0.00205 0.00004 0.00008 0.00136 63 2PX -0.00001 0.00031 0.00030 0.00141 0.00014 64 2PY -0.00022 0.00197 0.00000 0.00004 -0.00004 65 2PZ -0.00038 -0.00043 0.00013 0.00009 0.00201 66 3S -0.00153 0.00283 0.00002 0.00001 0.00040 67 3PX -0.00002 0.00031 0.00021 0.00113 0.00001 68 3PY -0.00035 0.00107 0.00000 -0.00002 -0.00002 69 3PZ -0.00044 -0.00035 0.00003 0.00002 0.00008 70 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00003 71 4YY 0.00004 -0.00011 0.00000 -0.00001 0.00000 72 4ZZ -0.00017 0.00006 0.00000 0.00002 -0.00007 73 4XY 0.00000 -0.00001 0.00000 -0.00004 0.00000 74 4XZ -0.00002 0.00003 0.00003 -0.00003 0.00000 75 4YZ 0.00001 -0.00009 0.00000 -0.00002 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 78 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 79 2PY 0.00013 -0.00002 0.00000 0.00000 0.00010 80 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 81 3S 0.00045 -0.00012 0.00000 -0.00001 0.00012 82 3PX -0.00002 0.00003 0.00005 0.00015 0.00000 83 3PY 0.00069 -0.00016 0.00000 0.00000 0.00016 84 3PZ 0.00003 0.00000 0.00001 0.00000 0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 96 2S -0.00014 -0.00020 -0.00002 -0.00004 -0.00001 97 10 H 1S 0.00759 -0.00121 0.00009 0.00000 0.00000 98 2S 0.00684 -0.00288 0.00001 0.00000 0.00000 99 11 H 1S -0.00001 0.00008 0.00000 0.00002 0.00000 100 2S -0.00032 0.00043 0.00000 0.00008 -0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 0.00000 0.00001 0.00002 0.00001 109 3PX -0.00001 0.00004 0.00001 0.00005 0.00001 110 3PY 0.00004 -0.00004 0.00001 -0.00004 0.00000 111 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00001 0.00006 0.00001 120 2PX -0.00002 0.00001 0.00004 0.00017 0.00003 121 2PY 0.00000 0.00001 0.00000 0.00004 0.00000 122 2PZ -0.00001 -0.00001 0.00003 0.00003 0.00001 123 3S -0.00022 0.00001 0.00004 0.00022 0.00001 124 3PX -0.00034 0.00010 0.00005 0.00027 0.00008 125 3PY 0.00000 -0.00004 0.00000 0.00008 -0.00001 126 3PZ -0.00010 -0.00004 0.00005 0.00003 0.00000 127 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00001 0.00012 0.00000 0.00004 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00010 0.00000 0.00002 0.00000 140 2S -0.00012 0.00099 -0.00001 -0.00002 -0.00002 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05290 62 2S -0.01368 0.32641 63 2PX 0.00000 0.00000 0.35137 64 2PY 0.00000 0.00000 0.00000 0.41844 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40130 66 3S -0.02946 0.20038 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.13139 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07834 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06713 70 4XX -0.00094 -0.00995 0.00000 0.00000 0.00000 71 4YY -0.00135 -0.00199 0.00000 0.00000 0.00000 72 4ZZ -0.00143 -0.00074 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00056 0.00000 -0.00294 0.00000 77 2S -0.00056 0.01080 0.00000 0.04305 0.00000 78 2PX 0.00000 0.00000 0.02208 0.00000 0.00000 79 2PY -0.00294 0.04304 0.00000 0.10010 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00361 81 3S -0.00036 0.01166 0.00003 0.03149 0.00000 82 3PX 0.00000 0.00000 0.03435 0.00001 0.00000 83 3PY -0.00177 0.02411 0.00000 0.01667 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.01011 85 4XX 0.00000 -0.00041 0.00000 -0.00089 0.00000 86 4YY -0.00028 0.00364 0.00000 0.00212 0.00000 87 4ZZ 0.00000 -0.00060 0.00000 -0.00151 0.00000 88 4XY 0.00000 0.00000 0.00229 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00223 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00000 0.00050 0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00014 -0.00003 -0.00002 95 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 96 2S 0.00000 -0.00010 -0.00043 0.00001 0.00002 97 10 H 1S 0.00000 -0.00017 0.00000 -0.00045 -0.00024 98 2S 0.00017 -0.00250 0.00005 -0.00616 -0.00277 99 11 H 1S -0.00200 0.03126 0.01056 0.02557 0.06199 100 2S -0.00123 0.01237 0.00723 0.01617 0.04130 101 12 H 1S 0.00000 -0.00018 0.00000 -0.00059 -0.00014 102 2S 0.00020 -0.00269 -0.00027 -0.00832 -0.00221 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 108 3S 0.00000 -0.00014 -0.00037 -0.00006 -0.00044 109 3PX 0.00000 -0.00002 -0.00051 -0.00022 -0.00042 110 3PY 0.00000 -0.00007 0.00041 0.00003 0.00001 111 3PZ 0.00000 -0.00017 -0.00090 -0.00011 -0.00066 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 120 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00004 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00005 123 3S 0.00001 -0.00008 -0.00037 0.00000 -0.00006 124 3PX 0.00002 -0.00069 -0.00038 0.00000 -0.00176 125 3PY 0.00000 0.00001 0.00000 -0.00003 0.00002 126 3PZ 0.00005 -0.00054 -0.00049 0.00000 -0.00007 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00002 0.00001 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00003 -0.00004 0.00000 0.00007 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00014 0.00015 0.00002 0.00027 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 -0.00011 0.00000 -0.00001 147 3PX 0.00000 -0.00001 0.00027 0.00000 0.00002 148 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00004 0.00000 -0.00003 177 3PX 0.00000 -0.00002 -0.00012 0.00000 -0.00005 178 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 179 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00002 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00018 -0.00001 0.00000 66 67 68 69 70 66 3S 0.24337 67 3PX 0.00000 0.15967 68 3PY 0.00000 0.00000 0.05885 69 3PZ 0.00000 0.00000 0.00000 0.04986 70 4XX -0.00612 0.00000 0.00000 0.00000 0.00077 71 4YY -0.00187 0.00000 0.00000 0.00000 0.00005 72 4ZZ 0.00063 0.00000 0.00000 0.00000 0.00007 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00037 0.00000 -0.00177 0.00000 0.00000 77 2S 0.01170 0.00000 0.02416 0.00000 -0.00041 78 2PX -0.00003 0.03435 0.00000 0.00000 0.00000 79 2PY 0.03157 -0.00001 0.01671 -0.00001 -0.00089 80 2PZ 0.00000 0.00000 0.00000 0.01011 0.00000 81 3S -0.00720 0.00004 0.00972 0.00000 -0.00083 82 3PX -0.00004 0.05897 0.00000 0.00000 0.00000 83 3PY 0.00979 0.00000 0.00138 -0.00001 -0.00069 84 3PZ 0.00000 0.00000 0.00001 0.01100 0.00000 85 4XX -0.00082 0.00000 -0.00069 0.00000 0.00002 86 4YY 0.00380 0.00000 0.00099 0.00000 -0.00006 87 4ZZ -0.00205 0.00000 -0.00206 0.00000 0.00001 88 4XY 0.00000 0.00148 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 91 7 H 1S 0.00015 0.00000 0.00035 0.00000 0.00000 92 2S 0.00210 -0.00002 0.00381 0.00015 0.00000 93 8 H 1S 0.00005 0.00007 -0.00002 0.00005 0.00000 94 2S 0.00064 0.00168 -0.00041 0.00005 0.00000 95 9 H 1S -0.00014 -0.00076 -0.00001 -0.00010 0.00000 96 2S -0.00100 -0.00216 -0.00001 -0.00077 0.00001 97 10 H 1S -0.00427 0.00001 0.00016 -0.00188 0.00000 98 2S -0.01445 0.00014 -0.00161 -0.00527 0.00002 99 11 H 1S 0.04329 0.00533 0.01057 0.02547 -0.00051 100 2S 0.03696 0.00572 0.00775 0.02160 -0.00004 101 12 H 1S -0.00399 0.00002 -0.00343 0.00011 0.00000 102 2S -0.01570 -0.00033 -0.01387 -0.00001 0.00010 103 13 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 104 2S -0.00003 -0.00037 -0.00006 -0.00025 0.00000 105 2PX -0.00015 -0.00048 -0.00026 -0.00075 0.00000 106 2PY -0.00008 0.00023 0.00003 0.00002 0.00000 107 2PZ -0.00019 -0.00137 -0.00047 -0.00077 0.00000 108 3S -0.00100 -0.00283 -0.00076 -0.00248 0.00000 109 3PX -0.00089 -0.00133 -0.00147 -0.00324 0.00000 110 3PY -0.00041 0.00204 0.00007 0.00088 0.00000 111 3PZ -0.00073 -0.00494 -0.00135 -0.00257 0.00001 112 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 114 4ZZ 0.00001 0.00007 0.00001 0.00004 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 117 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 118 14 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 119 2S 0.00003 -0.00051 0.00000 -0.00047 0.00000 120 2PX 0.00027 -0.00044 0.00000 -0.00032 0.00000 121 2PY 0.00000 0.00001 0.00009 0.00000 0.00000 122 2PZ 0.00016 -0.00061 -0.00001 -0.00066 0.00000 123 3S 0.00094 -0.00259 0.00000 -0.00145 0.00000 124 3PX 0.00164 -0.00108 -0.00001 -0.00220 0.00000 125 3PY 0.00000 0.00002 -0.00008 0.00002 0.00000 126 3PZ 0.00070 -0.00281 -0.00001 -0.00099 -0.00002 127 4XX -0.00004 0.00003 0.00000 -0.00006 0.00000 128 4YY -0.00001 -0.00003 0.00000 -0.00002 0.00000 129 4ZZ 0.00007 0.00012 0.00000 0.00015 0.00000 130 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 131 4XZ -0.00001 0.00007 0.00000 0.00004 0.00000 132 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 133 15 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 134 2S 0.00014 0.00032 0.00023 0.00036 0.00000 135 16 H 1S 0.00001 -0.00004 0.00002 0.00001 0.00000 136 2S 0.00016 -0.00035 0.00019 0.00036 0.00000 137 17 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 138 2S 0.00028 0.00008 0.00029 0.00009 0.00000 139 18 H 1S 0.00006 0.00005 0.00004 0.00011 0.00000 140 2S 0.00090 0.00113 0.00040 0.00088 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 -0.00011 0.00000 -0.00001 0.00000 143 2PX 0.00001 -0.00013 -0.00001 -0.00001 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 146 3S 0.00007 -0.00137 -0.00003 -0.00012 0.00000 147 3PX 0.00005 0.00159 0.00003 0.00022 0.00000 148 3PY 0.00008 0.00008 -0.00003 0.00004 0.00000 149 3PZ 0.00004 -0.00026 0.00002 -0.00002 0.00000 150 4XX 0.00001 0.00003 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00000 0.00001 0.00000 158 2PX 0.00000 0.00005 0.00000 0.00002 0.00000 159 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 160 2PZ -0.00001 0.00006 0.00000 0.00001 0.00000 161 3S 0.00004 -0.00005 -0.00001 0.00006 0.00000 162 3PX 0.00004 0.00066 0.00005 0.00028 0.00000 163 3PY 0.00007 -0.00030 -0.00003 0.00000 0.00000 164 3PZ -0.00005 0.00087 0.00006 0.00009 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00003 -0.00002 0.00000 -0.00004 0.00000 173 2PX 0.00008 -0.00007 -0.00001 0.00008 0.00000 174 2PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 175 2PZ 0.00011 0.00007 -0.00002 0.00011 0.00000 176 3S -0.00022 -0.00031 -0.00002 -0.00034 0.00000 177 3PX 0.00092 -0.00031 -0.00004 0.00066 0.00000 178 3PY 0.00002 -0.00021 -0.00005 -0.00007 0.00000 179 3PZ 0.00095 0.00091 -0.00009 0.00061 0.00000 180 4XX 0.00001 -0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00001 0.00003 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00019 0.00000 0.00003 0.00000 188 23 H 1S -0.00004 -0.00021 0.00000 0.00000 0.00000 189 2S -0.00080 0.00033 -0.00005 -0.00001 0.00001 71 72 73 74 75 71 4YY 0.00105 72 4ZZ -0.00019 0.00113 73 4XY 0.00000 0.00000 0.00075 74 4XZ 0.00000 0.00000 0.00000 0.00059 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 76 6 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 77 2S 0.00364 -0.00060 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00229 0.00000 0.00000 79 2PY 0.00213 -0.00151 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00223 81 3S 0.00380 -0.00205 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00147 0.00000 0.00000 83 3PY 0.00100 -0.00205 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 85 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 97 10 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 98 2S 0.00090 -0.00058 0.00000 -0.00001 0.00015 99 11 H 1S -0.00075 0.00213 0.00049 0.00107 0.00302 100 2S -0.00118 0.00264 0.00011 0.00019 0.00069 101 12 H 1S 0.00002 0.00000 0.00001 0.00000 0.00007 102 2S -0.00016 0.00018 0.00006 0.00000 0.00033 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 123 3S -0.00003 0.00007 0.00000 0.00004 0.00000 124 3PX -0.00004 0.00015 0.00000 0.00005 0.00000 125 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 126 3PZ -0.00005 0.00013 0.00000 0.00012 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05290 77 2S -0.01369 0.32652 78 2PX 0.00000 0.00000 0.35107 79 2PY 0.00000 0.00000 0.00000 0.41854 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40135 81 3S -0.02945 0.20025 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.13119 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07818 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.06712 85 4XX -0.00094 -0.00997 0.00000 0.00000 0.00000 86 4YY -0.00135 -0.00197 0.00000 0.00000 0.00000 87 4ZZ -0.00143 -0.00075 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00017 0.00000 -0.00045 -0.00024 92 2S 0.00017 -0.00250 0.00005 -0.00616 -0.00279 93 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00000 -0.00009 -0.00043 0.00001 0.00003 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00014 -0.00003 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00000 0.00050 0.00004 99 11 H 1S 0.00000 -0.00018 0.00000 -0.00059 -0.00014 100 2S 0.00020 -0.00269 -0.00028 -0.00829 -0.00223 101 12 H 1S -0.00200 0.03125 0.01041 0.02583 0.06188 102 2S -0.00123 0.01233 0.00713 0.01635 0.04124 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 105 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00004 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00005 108 3S 0.00001 -0.00008 -0.00035 0.00000 -0.00005 109 3PX 0.00002 -0.00069 -0.00037 0.00000 -0.00173 110 3PY 0.00000 0.00001 0.00000 -0.00003 0.00001 111 3PZ 0.00005 -0.00053 -0.00048 0.00000 -0.00006 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 123 3S 0.00000 -0.00014 -0.00037 -0.00006 -0.00045 124 3PX 0.00000 -0.00002 -0.00051 -0.00022 -0.00042 125 3PY 0.00000 -0.00007 0.00040 0.00003 0.00001 126 3PZ 0.00000 -0.00017 -0.00089 -0.00011 -0.00065 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00003 -0.00004 0.00000 0.00007 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00002 0.00001 0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00014 0.00015 0.00002 0.00027 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 -0.00011 0.00000 -0.00001 147 3PX 0.00000 -0.00001 0.00027 0.00000 0.00002 148 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00001 -0.00004 0.00000 -0.00003 162 3PX 0.00000 -0.00002 -0.00012 0.00000 -0.00005 163 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 164 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00002 0.00000 0.00001 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00002 0.00018 -0.00001 0.00000 81 82 83 84 85 81 3S 0.24295 82 3PX 0.00000 0.15930 83 3PY 0.00000 0.00000 0.05856 84 3PZ 0.00000 0.00000 0.00000 0.04971 85 4XX -0.00614 0.00000 0.00000 0.00000 0.00077 86 4YY -0.00185 0.00000 0.00000 0.00000 0.00005 87 4ZZ 0.00063 0.00000 0.00000 0.00000 0.00007 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00427 0.00001 0.00016 -0.00188 0.00000 92 2S -0.01444 0.00015 -0.00163 -0.00528 0.00002 93 8 H 1S -0.00014 -0.00076 -0.00001 -0.00009 0.00000 94 2S -0.00098 -0.00220 -0.00001 -0.00074 0.00001 95 9 H 1S 0.00005 0.00007 -0.00002 0.00005 0.00000 96 2S 0.00064 0.00168 -0.00040 0.00005 0.00000 97 10 H 1S 0.00015 0.00000 0.00035 0.00000 0.00000 98 2S 0.00210 -0.00002 0.00381 0.00015 0.00000 99 11 H 1S -0.00399 0.00002 -0.00341 0.00010 0.00000 100 2S -0.01569 -0.00033 -0.01378 -0.00003 0.00011 101 12 H 1S 0.04327 0.00526 0.01068 0.02543 -0.00052 102 2S 0.03696 0.00563 0.00785 0.02157 -0.00005 103 13 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 104 2S 0.00004 -0.00051 0.00000 -0.00046 0.00000 105 2PX 0.00028 -0.00044 0.00000 -0.00030 0.00000 106 2PY 0.00000 0.00001 0.00009 0.00000 0.00000 107 2PZ 0.00017 -0.00059 -0.00001 -0.00064 0.00000 108 3S 0.00097 -0.00248 0.00000 -0.00136 0.00000 109 3PX 0.00167 -0.00107 -0.00001 -0.00213 0.00000 110 3PY 0.00000 0.00002 -0.00008 0.00002 0.00000 111 3PZ 0.00076 -0.00274 -0.00001 -0.00093 -0.00002 112 4XX -0.00004 0.00003 0.00000 -0.00006 0.00000 113 4YY -0.00001 -0.00003 0.00000 -0.00002 0.00000 114 4ZZ 0.00007 0.00011 0.00000 0.00015 0.00000 115 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4XZ -0.00001 0.00006 0.00000 0.00004 0.00000 117 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 118 14 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 119 2S -0.00003 -0.00038 -0.00006 -0.00025 0.00000 120 2PX -0.00015 -0.00048 -0.00025 -0.00074 0.00000 121 2PY -0.00008 0.00022 0.00003 0.00002 0.00000 122 2PZ -0.00019 -0.00136 -0.00046 -0.00075 0.00000 123 3S -0.00098 -0.00286 -0.00075 -0.00246 0.00000 124 3PX -0.00089 -0.00134 -0.00144 -0.00321 0.00000 125 3PY -0.00041 0.00202 0.00007 0.00087 0.00000 126 3PZ -0.00070 -0.00490 -0.00131 -0.00252 0.00001 127 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 128 4YY 0.00000 0.00000 0.00001 -0.00001 0.00000 129 4ZZ 0.00001 0.00007 0.00001 0.00004 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 132 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 133 15 H 1S 0.00001 -0.00004 0.00001 0.00001 0.00000 134 2S 0.00014 -0.00034 0.00019 0.00034 0.00000 135 16 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 136 2S 0.00014 0.00032 0.00023 0.00036 0.00000 137 17 H 1S 0.00006 0.00005 0.00004 0.00010 0.00000 138 2S 0.00089 0.00113 0.00039 0.00087 0.00000 139 18 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 140 2S 0.00028 0.00008 0.00029 0.00009 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 -0.00011 0.00000 -0.00001 0.00000 143 2PX 0.00001 -0.00013 -0.00001 -0.00001 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 146 3S 0.00007 -0.00135 -0.00003 -0.00011 0.00000 147 3PX 0.00005 0.00159 0.00003 0.00022 0.00000 148 3PY 0.00008 0.00008 -0.00003 0.00003 0.00000 149 3PZ 0.00003 -0.00026 0.00002 -0.00002 0.00000 150 4XX 0.00001 0.00003 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 -0.00002 0.00000 -0.00004 0.00000 158 2PX 0.00008 -0.00007 -0.00001 0.00008 0.00000 159 2PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 160 2PZ 0.00011 0.00007 -0.00002 0.00011 0.00000 161 3S -0.00021 -0.00032 -0.00002 -0.00034 0.00000 162 3PX 0.00090 -0.00031 -0.00004 0.00063 0.00000 163 3PY 0.00002 -0.00021 -0.00005 -0.00007 0.00000 164 3PZ 0.00093 0.00089 -0.00009 0.00060 0.00000 165 4XX 0.00001 -0.00001 0.00000 0.00001 0.00000 166 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00002 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00001 0.00000 173 2PX 0.00000 0.00005 0.00000 0.00002 0.00000 174 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 0.00006 0.00000 0.00001 0.00000 176 3S 0.00004 -0.00005 -0.00001 0.00006 0.00000 177 3PX 0.00003 0.00065 0.00004 0.00027 0.00000 178 3PY 0.00007 -0.00029 -0.00003 0.00000 0.00000 179 3PZ -0.00005 0.00085 0.00005 0.00009 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00018 0.00000 0.00003 0.00000 188 23 H 1S -0.00004 -0.00021 0.00000 0.00000 0.00000 189 2S -0.00078 0.00034 -0.00004 -0.00001 0.00001 86 87 88 89 90 86 4YY 0.00105 87 4ZZ -0.00019 0.00113 88 4XY 0.00000 0.00000 0.00075 89 4XZ 0.00000 0.00000 0.00000 0.00059 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 91 7 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 92 2S 0.00089 -0.00058 0.00001 -0.00001 0.00016 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00002 0.00000 0.00001 0.00000 0.00007 100 2S -0.00016 0.00018 0.00006 0.00000 0.00033 101 12 H 1S -0.00074 0.00212 0.00049 0.00105 0.00305 102 2S -0.00115 0.00264 0.00011 0.00018 0.00070 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 108 3S -0.00003 0.00007 0.00000 0.00004 0.00000 109 3PX -0.00004 0.00014 0.00000 0.00005 0.00000 110 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 111 3PZ -0.00005 0.00013 0.00000 0.00012 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 125 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21701 92 2S 0.11523 0.16266 93 8 H 1S 0.00000 -0.00016 0.21515 94 2S -0.00024 -0.00079 0.11366 0.16157 95 9 H 1S 0.00000 0.00000 -0.00005 -0.00186 0.21515 96 2S 0.00000 -0.00011 -0.00186 -0.00656 0.11360 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 -0.00011 -0.00017 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 -0.00095 0.00000 0.00000 0.00000 102 2S -0.00099 -0.00529 0.00000 0.00001 0.00000 103 13 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00029 0.00000 0.00002 0.00000 105 2PX -0.00002 -0.00083 0.00000 0.00013 0.00000 106 2PY -0.00002 -0.00070 0.00000 0.00001 0.00000 107 2PZ -0.00001 -0.00038 0.00000 0.00001 0.00000 108 3S -0.00064 -0.00411 0.00002 0.00066 0.00000 109 3PX -0.00093 -0.00398 0.00004 0.00134 0.00000 110 3PY 0.00013 0.00004 0.00001 0.00012 0.00000 111 3PZ -0.00026 -0.00145 0.00001 0.00016 0.00000 112 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 121 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 123 3S 0.00002 0.00049 0.00000 0.00003 0.00002 124 3PX 0.00000 0.00008 0.00000 0.00026 0.00004 125 3PY 0.00003 0.00052 0.00000 -0.00001 0.00001 126 3PZ 0.00000 0.00002 0.00000 0.00002 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 134 2S -0.00006 0.00042 -0.00001 -0.00028 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00006 0.00000 0.00002 -0.00001 137 17 H 1S -0.00001 -0.00026 -0.00052 -0.00799 0.00000 138 2S -0.00035 -0.00048 -0.00857 -0.02543 0.00042 139 18 H 1S 0.00000 0.00000 0.00000 0.00038 -0.00052 140 2S 0.00000 -0.00016 0.00042 0.00394 -0.00856 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 148 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00004 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 161 3S 0.00000 0.00033 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00016 0.00000 -0.00002 0.00000 163 3PY 0.00000 0.00027 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.16136 97 10 H 1S -0.00024 0.21703 98 2S -0.00081 0.11523 0.16273 99 11 H 1S 0.00000 -0.00001 -0.00095 0.21673 100 2S 0.00001 -0.00099 -0.00528 0.11558 0.16520 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00095 102 2S 0.00000 0.00000 -0.00013 -0.00095 -0.00562 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00001 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 108 3S 0.00002 0.00002 0.00051 0.00000 0.00006 109 3PX 0.00026 0.00000 0.00008 0.00000 -0.00007 110 3PY -0.00001 0.00004 0.00054 0.00000 0.00011 111 3PZ 0.00003 0.00000 0.00002 0.00001 0.00008 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 119 2S 0.00002 -0.00001 -0.00030 0.00000 0.00002 120 2PX 0.00013 -0.00002 -0.00085 0.00000 0.00004 121 2PY 0.00001 -0.00002 -0.00073 0.00000 0.00000 122 2PZ 0.00001 -0.00001 -0.00039 0.00000 0.00010 123 3S 0.00067 -0.00066 -0.00422 0.00000 0.00000 124 3PX 0.00134 -0.00096 -0.00403 0.00004 0.00059 125 3PY 0.00012 0.00014 0.00006 0.00001 0.00014 126 3PZ 0.00016 -0.00027 -0.00147 -0.00003 0.00006 127 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00008 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00002 0.00000 -0.00006 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 136 2S -0.00028 -0.00006 0.00041 0.00000 -0.00010 137 17 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 138 2S 0.00395 0.00000 -0.00016 0.00000 0.00002 139 18 H 1S -0.00797 -0.00001 -0.00026 0.00000 0.00000 140 2S -0.02535 -0.00035 -0.00047 0.00000 -0.00017 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00003 0.00000 -0.00002 147 3PX 0.00000 0.00000 -0.00004 0.00000 0.00007 148 3PY 0.00000 0.00000 -0.00003 0.00000 0.00005 149 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 162 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00004 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00002 0.00000 -0.00001 174 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 176 3S 0.00000 0.00000 0.00034 0.00000 0.00010 177 3PX -0.00002 -0.00001 0.00015 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00028 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00009 -0.00001 -0.00011 180 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 189 2S 0.00000 0.00000 0.00000 0.00004 0.00043 101 102 103 104 105 101 12 H 1S 0.21675 102 2S 0.11561 0.16531 103 13 C 1S 0.00000 0.00000 2.05239 104 2S 0.00000 0.00002 -0.01387 0.33295 105 2PX 0.00000 0.00004 0.00000 0.00000 0.33753 106 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 -0.03227 0.22718 0.00000 109 3PX 0.00004 0.00059 0.00000 0.00000 0.08976 110 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 111 3PZ -0.00003 0.00007 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00097 -0.00805 0.00000 113 4YY 0.00000 0.00000 -0.00128 -0.00206 0.00000 114 4ZZ 0.00000 0.00000 -0.00124 -0.00278 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 -0.00048 0.00000 119 2S 0.00000 0.00000 -0.00048 0.01121 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.01085 121 2PY 0.00000 0.00000 -0.00236 0.03856 0.00000 122 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 123 3S 0.00000 0.00006 0.00030 0.00610 0.00001 124 3PX 0.00000 -0.00007 0.00000 0.00000 0.01668 125 3PY 0.00000 0.00011 -0.00036 0.01146 0.00000 126 3PZ 0.00001 0.00008 0.00000 -0.00002 0.00000 127 4XX 0.00000 0.00000 0.00000 -0.00055 0.00000 128 4YY 0.00000 0.00000 -0.00025 0.00375 0.00000 129 4ZZ 0.00000 0.00000 0.00000 -0.00056 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00160 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00218 0.03594 0.00456 134 2S 0.00000 -0.00010 -0.00144 0.01860 0.00135 135 16 H 1S 0.00000 0.00000 0.00000 -0.00020 -0.00002 136 2S 0.00000 0.00001 0.00021 -0.00355 -0.00019 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 138 2S 0.00000 -0.00017 0.00001 -0.00013 -0.00059 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00002 0.00000 0.00003 0.00010 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00015 -0.00033 143 2PX 0.00000 0.00000 0.00000 -0.00044 -0.00050 144 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00039 145 2PZ 0.00000 0.00000 0.00000 -0.00020 -0.00049 146 3S 0.00000 -0.00002 0.00008 -0.00084 -0.00345 147 3PX 0.00000 0.00006 0.00023 -0.00265 -0.00096 148 3PY 0.00000 0.00005 0.00001 -0.00022 -0.00232 149 3PZ -0.00001 -0.00008 0.00011 -0.00152 -0.00255 150 4XX 0.00000 0.00000 0.00000 0.00005 0.00015 151 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00006 152 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00006 153 4XY 0.00000 0.00000 0.00000 0.00002 0.00002 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 156 20 O 1S 0.00000 0.00000 0.00000 -0.00007 -0.00056 157 2S 0.00000 0.00000 -0.00002 0.00108 0.01018 158 2PX 0.00000 -0.00001 -0.00029 0.01435 0.02393 159 2PY 0.00000 0.00000 -0.00005 0.00207 0.00655 160 2PZ 0.00000 0.00000 -0.00008 0.00336 0.01641 161 3S 0.00000 0.00010 0.00048 -0.00587 0.01416 162 3PX 0.00000 0.00000 -0.00272 0.02787 0.01701 163 3PY 0.00000 0.00000 -0.00070 0.00608 0.00987 164 3PZ -0.00001 -0.00012 -0.00070 0.00512 0.01567 165 4XX 0.00000 0.00000 -0.00013 0.00172 -0.00071 166 4YY 0.00000 0.00000 0.00000 0.00008 0.00073 167 4ZZ 0.00000 0.00000 0.00000 -0.00014 0.00005 168 4XY 0.00000 0.00000 -0.00009 0.00096 0.00124 169 4XZ 0.00000 0.00000 -0.00013 0.00110 0.00084 170 4YZ 0.00000 0.00000 -0.00002 0.00024 0.00094 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00002 -0.00004 173 2PX 0.00000 0.00000 0.00000 -0.00004 0.00007 174 2PY 0.00000 0.00000 0.00000 -0.00015 -0.00011 175 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 176 3S 0.00000 -0.00001 -0.00001 0.00002 -0.00108 177 3PX 0.00000 0.00000 0.00003 -0.00080 0.00055 178 3PY 0.00000 0.00000 0.00010 -0.00306 -0.00166 179 3PZ 0.00000 -0.00001 -0.00001 0.00011 -0.00087 180 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 181 4YY 0.00000 0.00000 0.00000 -0.00003 -0.00002 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00018 0.00072 188 23 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 189 2S 0.00004 0.00043 0.00000 0.00000 0.00015 106 107 108 109 110 106 2PY 0.42594 107 2PZ 0.00000 0.38069 108 3S 0.00000 0.00000 0.31525 109 3PX 0.00000 0.00000 0.00000 0.10240 110 3PY 0.07538 0.00000 0.00000 0.00000 0.06110 111 3PZ 0.00000 0.08997 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00611 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00138 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00167 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00235 0.00000 0.00030 0.00000 -0.00034 119 2S 0.03848 0.00001 0.00607 0.00000 0.01131 120 2PX 0.00000 0.00000 -0.00001 0.01667 0.00000 121 2PY 0.10020 -0.00003 0.03135 0.00000 0.02174 122 2PZ 0.00003 0.00919 -0.00004 0.00000 0.00002 123 3S 0.03118 0.00004 -0.02015 0.00001 -0.00240 124 3PX 0.00001 0.00000 -0.00001 0.02205 0.00001 125 3PY 0.02175 -0.00002 -0.00206 -0.00001 0.00336 126 3PZ 0.00004 0.01470 -0.00005 0.00000 0.00003 127 4XX -0.00164 0.00000 -0.00098 0.00000 -0.00204 128 4YY 0.00346 0.00000 0.00406 0.00000 0.00181 129 4ZZ -0.00109 0.00000 -0.00208 0.00000 -0.00090 130 4XY 0.00000 0.00000 0.00000 0.00094 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00199 0.00000 0.00000 0.00000 133 15 H 1S 0.03091 0.06238 0.04743 0.00175 0.00911 134 2S 0.01846 0.03865 0.02257 -0.00115 0.00671 135 16 H 1S -0.00043 0.00001 -0.00425 -0.00007 -0.00397 136 2S -0.00600 -0.00045 -0.01364 -0.00004 -0.00974 137 17 H 1S 0.00000 0.00000 -0.00052 -0.00043 -0.00011 138 2S 0.00000 0.00020 -0.00274 -0.00190 -0.00041 139 18 H 1S 0.00000 0.00000 0.00004 0.00003 -0.00002 140 2S -0.00003 -0.00003 0.00068 0.00103 -0.00049 141 19 C 1S 0.00000 0.00000 0.00006 0.00017 0.00008 142 2S -0.00019 -0.00009 -0.00083 -0.00202 -0.00116 143 2PX -0.00017 -0.00036 -0.00303 -0.00176 -0.00021 144 2PY 0.00000 -0.00023 0.00043 -0.00202 -0.00076 145 2PZ -0.00014 -0.00001 -0.00168 -0.00251 -0.00016 146 3S -0.00164 -0.00008 0.00248 -0.00663 -0.00348 147 3PX -0.00098 -0.00165 -0.00639 -0.00060 -0.00029 148 3PY -0.00001 -0.00107 0.00083 -0.00251 0.00007 149 3PZ -0.00081 0.00008 -0.00133 -0.00402 -0.00097 150 4XX -0.00001 0.00010 0.00006 0.00041 0.00002 151 4YY 0.00000 -0.00003 -0.00025 -0.00046 0.00007 152 4ZZ -0.00001 0.00001 0.00022 0.00029 -0.00010 153 4XY 0.00000 0.00003 0.00002 -0.00011 -0.00005 154 4XZ 0.00000 0.00002 -0.00008 0.00003 0.00001 155 4YZ 0.00000 -0.00001 0.00001 0.00001 -0.00004 156 20 O 1S -0.00006 -0.00021 0.00129 0.00010 -0.00020 157 2S 0.00163 0.00384 -0.02005 -0.00274 0.00222 158 2PX 0.00735 0.01741 0.00490 0.00154 0.00089 159 2PY -0.00060 0.00208 0.00279 -0.00042 0.00439 160 2PZ 0.00207 0.00052 0.00451 0.00699 0.00089 161 3S -0.00297 0.00622 -0.06393 -0.00381 0.00091 162 3PX 0.00862 0.01884 0.00459 -0.00041 0.00053 163 3PY -0.00380 0.00360 0.00783 -0.00080 0.01046 164 3PZ 0.00274 -0.00327 0.01101 0.00753 0.00198 165 4XX 0.00113 0.00147 0.00236 -0.00116 0.00058 166 4YY 0.00000 0.00018 0.00056 0.00007 -0.00020 167 4ZZ 0.00031 -0.00022 0.00027 0.00104 0.00011 168 4XY 0.00028 0.00093 0.00022 0.00003 0.00030 169 4XZ 0.00026 -0.00006 0.00031 0.00003 0.00001 170 4YZ 0.00016 0.00000 0.00010 0.00018 0.00010 171 21 O 1S 0.00000 0.00000 -0.00011 0.00002 -0.00011 172 2S -0.00006 -0.00001 0.00177 -0.00025 0.00113 173 2PX -0.00015 -0.00004 -0.00071 0.00032 -0.00073 174 2PY -0.00033 -0.00002 -0.00380 0.00059 -0.00445 175 2PZ -0.00010 0.00001 0.00017 -0.00062 -0.00105 176 3S 0.00128 -0.00071 0.01109 -0.00162 0.00978 177 3PX -0.00159 -0.00072 -0.00303 -0.00020 -0.00155 178 3PY -0.00387 -0.00028 -0.01510 0.00115 -0.01121 179 3PZ -0.00151 -0.00042 0.00128 -0.00257 -0.00373 180 4XX -0.00004 0.00002 0.00002 -0.00005 -0.00025 181 4YY -0.00006 0.00001 -0.00054 -0.00002 -0.00060 182 4ZZ -0.00002 0.00000 -0.00009 0.00006 -0.00013 183 4XY 0.00012 0.00000 -0.00003 0.00003 0.00007 184 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00001 185 4YZ 0.00005 0.00000 0.00001 0.00002 0.00002 186 22 H 1S 0.00000 0.00000 0.00008 0.00028 -0.00001 187 2S 0.00003 0.00002 -0.00026 0.00326 0.00036 188 23 H 1S 0.00000 0.00000 0.00021 0.00016 -0.00008 189 2S 0.00002 0.00016 0.00161 0.00084 -0.00028 111 112 113 114 115 111 3PZ 0.08061 112 4XX 0.00000 0.00316 113 4YY 0.00000 -0.00030 0.00139 114 4ZZ 0.00000 -0.00028 -0.00007 0.00178 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00143 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 -0.00025 0.00000 0.00000 119 2S 0.00002 -0.00054 0.00375 -0.00057 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00160 121 2PY -0.00004 -0.00164 0.00345 -0.00110 0.00000 122 2PZ 0.01468 0.00000 0.00000 0.00000 0.00000 123 3S 0.00006 -0.00097 0.00406 -0.00208 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00093 125 3PY -0.00003 -0.00205 0.00181 -0.00091 0.00000 126 3PZ 0.02072 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00003 -0.00005 0.00000 0.00000 128 4YY 0.00000 -0.00005 -0.00004 -0.00004 0.00000 129 4ZZ 0.00000 0.00000 -0.00004 0.00004 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00095 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.03023 -0.00153 -0.00079 0.00351 0.00031 134 2S 0.03031 -0.00326 -0.00096 0.00444 0.00007 135 16 H 1S 0.00005 0.00000 0.00001 0.00001 0.00000 136 2S -0.00030 0.00025 -0.00028 0.00026 0.00000 137 17 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 138 2S 0.00054 -0.00004 0.00000 0.00002 0.00000 139 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 140 2S -0.00021 0.00000 0.00000 0.00000 -0.00001 141 19 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00034 0.00001 -0.00001 0.00002 0.00003 143 2PX -0.00113 0.00007 -0.00002 0.00005 0.00005 144 2PY -0.00086 -0.00001 0.00000 0.00002 0.00001 145 2PZ 0.00014 0.00004 -0.00001 0.00002 0.00004 146 3S 0.00304 -0.00003 -0.00012 0.00013 0.00006 147 3PX -0.00184 -0.00001 -0.00018 0.00048 0.00008 148 3PY -0.00057 -0.00022 0.00003 0.00013 -0.00008 149 3PZ -0.00010 0.00039 -0.00012 -0.00004 0.00004 150 4XX 0.00028 -0.00001 0.00000 0.00000 0.00000 151 4YY -0.00027 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00006 0.00001 0.00000 0.00000 0.00000 153 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 155 4YZ -0.00002 0.00001 0.00000 0.00000 0.00000 156 20 O 1S 0.00032 -0.00008 0.00000 0.00001 -0.00005 157 2S -0.00421 0.00188 -0.00018 -0.00010 0.00099 158 2PX 0.00404 -0.00049 -0.00055 0.00073 0.00080 159 2PY 0.00003 0.00125 0.00018 0.00008 0.00036 160 2PZ -0.00074 0.00423 -0.00024 -0.00017 0.00090 161 3S -0.00875 0.00301 0.00012 -0.00067 0.00113 162 3PX 0.00429 -0.00138 -0.00164 0.00256 0.00016 163 3PY 0.00034 0.00182 -0.00051 0.00012 0.00089 164 3PZ -0.00515 0.00620 -0.00079 -0.00163 0.00051 165 4XX 0.00103 -0.00008 -0.00003 0.00006 0.00005 166 4YY 0.00007 0.00013 -0.00004 0.00001 0.00002 167 4ZZ -0.00046 -0.00004 0.00001 0.00000 0.00000 168 4XY 0.00006 -0.00003 0.00001 0.00000 -0.00001 169 4XZ 0.00017 0.00005 -0.00003 0.00000 0.00004 170 4YZ 0.00002 0.00016 0.00000 -0.00001 -0.00002 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00022 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00003 0.00000 0.00001 0.00000 0.00001 174 2PY 0.00073 0.00000 0.00002 0.00000 0.00001 175 2PZ -0.00035 0.00000 0.00000 0.00000 0.00001 176 3S -0.00108 -0.00010 0.00012 0.00004 0.00000 177 3PX -0.00039 -0.00002 0.00012 0.00007 0.00009 178 3PY 0.00221 -0.00010 0.00031 0.00002 0.00013 179 3PZ -0.00260 0.00005 0.00002 -0.00003 0.00003 180 4XX 0.00013 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00013 0.00000 0.00000 0.00000 0.00001 182 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 184 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 187 2S -0.00016 -0.00010 0.00001 0.00003 0.00000 188 23 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 189 2S 0.00032 0.00009 0.00000 -0.00014 -0.00001 116 117 118 119 120 116 4XZ 0.00159 117 4YZ 0.00000 0.00160 118 14 C 1S 0.00000 0.00000 2.05239 119 2S 0.00000 0.00000 -0.01385 0.33273 120 2PX 0.00000 0.00000 0.00000 0.00000 0.33747 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00199 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.03235 0.22742 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.08968 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00095 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00098 -0.00802 0.00000 128 4YY 0.00000 0.00000 -0.00128 -0.00203 0.00000 129 4ZZ 0.00000 0.00000 -0.00124 -0.00279 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 -0.00017 0.00000 0.00000 0.00000 133 15 H 1S 0.00030 0.00329 0.00000 -0.00020 -0.00002 134 2S 0.00007 0.00059 0.00021 -0.00355 -0.00019 135 16 H 1S 0.00000 0.00005 -0.00218 0.03589 0.00446 136 2S 0.00001 0.00025 -0.00144 0.01855 0.00131 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00000 0.00000 0.00003 0.00010 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 0.00000 0.00001 -0.00013 -0.00058 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00002 0.00000 -0.00015 -0.00033 143 2PX 0.00006 0.00004 0.00000 -0.00044 -0.00050 144 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00039 145 2PZ 0.00004 0.00001 0.00000 -0.00020 -0.00048 146 3S -0.00005 0.00007 0.00008 -0.00084 -0.00345 147 3PX 0.00008 0.00004 0.00023 -0.00265 -0.00096 148 3PY -0.00005 -0.00004 0.00001 -0.00022 -0.00234 149 3PZ -0.00002 0.00002 0.00011 -0.00150 -0.00253 150 4XX 0.00001 0.00000 0.00000 0.00005 0.00015 151 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00006 152 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00006 153 4XY 0.00001 0.00000 0.00000 0.00002 0.00002 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00008 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 156 20 O 1S -0.00007 -0.00002 0.00000 0.00000 0.00000 157 2S 0.00138 0.00038 0.00000 -0.00002 -0.00004 158 2PX 0.00353 0.00079 0.00000 -0.00004 0.00007 159 2PY 0.00089 0.00016 0.00000 -0.00015 -0.00012 160 2PZ -0.00022 -0.00003 0.00000 0.00000 -0.00004 161 3S 0.00094 0.00055 -0.00001 0.00002 -0.00108 162 3PX 0.00129 0.00045 0.00003 -0.00081 0.00055 163 3PY 0.00059 0.00041 0.00010 -0.00305 -0.00168 164 3PZ 0.00032 0.00006 -0.00001 0.00011 -0.00086 165 4XX 0.00009 0.00000 0.00000 0.00000 -0.00001 166 4YY 0.00007 0.00001 0.00000 -0.00003 -0.00002 167 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00015 -0.00003 0.00000 0.00002 0.00002 169 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 0.00001 0.00001 171 21 O 1S 0.00000 0.00000 0.00000 -0.00007 -0.00055 172 2S 0.00000 0.00000 -0.00002 0.00108 0.01015 173 2PX 0.00000 0.00001 -0.00029 0.01431 0.02400 174 2PY 0.00000 0.00001 -0.00004 0.00204 0.00644 175 2PZ 0.00000 0.00000 -0.00008 0.00336 0.01639 176 3S -0.00002 0.00001 0.00049 -0.00589 0.01419 177 3PX 0.00000 0.00008 -0.00271 0.02780 0.01715 178 3PY -0.00003 0.00007 -0.00069 0.00601 0.00976 179 3PZ 0.00001 -0.00002 -0.00070 0.00515 0.01569 180 4XX 0.00000 0.00000 -0.00013 0.00172 -0.00071 181 4YY 0.00000 0.00000 0.00000 0.00008 0.00071 182 4ZZ 0.00000 0.00000 0.00000 -0.00014 0.00005 183 4XY 0.00000 0.00000 -0.00009 0.00095 0.00123 184 4XZ 0.00000 0.00000 -0.00013 0.00110 0.00085 185 4YZ 0.00000 0.00000 -0.00002 0.00024 0.00093 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 -0.00001 0.00000 0.00018 0.00072 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00006 0.00000 0.00000 0.00000 0.00015 121 122 123 124 125 121 2PY 0.42599 122 2PZ 0.00000 0.38058 123 3S 0.00000 0.00000 0.31625 124 3PX 0.00000 0.00000 0.00000 0.10210 125 3PY 0.07538 0.00000 0.00000 0.00000 0.06091 126 3PZ 0.00000 0.09002 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00611 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00135 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00169 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00043 0.00000 -0.00425 -0.00007 -0.00395 134 2S -0.00600 -0.00047 -0.01370 -0.00005 -0.00971 135 16 H 1S 0.03112 0.06226 0.04738 0.00173 0.00924 136 2S 0.01859 0.03859 0.02251 -0.00113 0.00684 137 17 H 1S 0.00000 0.00000 0.00004 0.00003 -0.00002 138 2S -0.00003 -0.00003 0.00068 0.00102 -0.00048 139 18 H 1S 0.00000 0.00000 -0.00052 -0.00043 -0.00011 140 2S 0.00000 0.00020 -0.00273 -0.00186 -0.00041 141 19 C 1S 0.00000 0.00000 0.00006 0.00017 0.00008 142 2S -0.00019 -0.00009 -0.00082 -0.00202 -0.00116 143 2PX -0.00017 -0.00036 -0.00302 -0.00178 -0.00022 144 2PY 0.00000 -0.00023 0.00043 -0.00204 -0.00075 145 2PZ -0.00014 -0.00001 -0.00167 -0.00248 -0.00017 146 3S -0.00165 -0.00007 0.00252 -0.00662 -0.00349 147 3PX -0.00099 -0.00164 -0.00639 -0.00061 -0.00030 148 3PY -0.00001 -0.00108 0.00083 -0.00254 0.00006 149 3PZ -0.00081 0.00008 -0.00134 -0.00398 -0.00097 150 4XX -0.00001 0.00010 0.00006 0.00041 0.00003 151 4YY 0.00000 -0.00003 -0.00025 -0.00046 0.00007 152 4ZZ -0.00001 0.00001 0.00022 0.00029 -0.00011 153 4XY 0.00000 0.00003 0.00002 -0.00011 -0.00005 154 4XZ 0.00000 0.00002 -0.00008 0.00003 0.00001 155 4YZ 0.00000 -0.00001 0.00001 0.00001 -0.00004 156 20 O 1S 0.00000 0.00000 -0.00011 0.00002 -0.00011 157 2S -0.00006 -0.00001 0.00177 -0.00024 0.00114 158 2PX -0.00015 -0.00004 -0.00071 0.00032 -0.00072 159 2PY -0.00034 -0.00002 -0.00380 0.00058 -0.00447 160 2PZ -0.00010 0.00000 0.00018 -0.00062 -0.00103 161 3S 0.00128 -0.00070 0.01109 -0.00162 0.00979 162 3PX -0.00160 -0.00071 -0.00303 -0.00020 -0.00154 163 3PY -0.00390 -0.00026 -0.01509 0.00109 -0.01129 164 3PZ -0.00147 -0.00044 0.00130 -0.00255 -0.00365 165 4XX -0.00004 0.00002 0.00002 -0.00005 -0.00025 166 4YY -0.00006 0.00001 -0.00054 -0.00002 -0.00060 167 4ZZ -0.00002 0.00000 -0.00009 0.00006 -0.00013 168 4XY 0.00012 0.00000 -0.00003 0.00003 0.00007 169 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00001 170 4YZ 0.00005 0.00000 0.00001 0.00002 0.00002 171 21 O 1S -0.00006 -0.00021 0.00129 0.00010 -0.00020 172 2S 0.00161 0.00385 -0.02005 -0.00276 0.00221 173 2PX 0.00723 0.01742 0.00494 0.00156 0.00088 174 2PY -0.00059 0.00206 0.00276 -0.00042 0.00441 175 2PZ 0.00205 0.00054 0.00450 0.00703 0.00088 176 3S -0.00295 0.00619 -0.06408 -0.00379 0.00091 177 3PX 0.00850 0.01886 0.00464 -0.00039 0.00051 178 3PY -0.00377 0.00357 0.00776 -0.00079 0.01050 179 3PZ 0.00272 -0.00329 0.01102 0.00762 0.00195 180 4XX 0.00112 0.00148 0.00237 -0.00116 0.00057 181 4YY 0.00000 0.00018 0.00056 0.00006 -0.00020 182 4ZZ 0.00031 -0.00022 0.00028 0.00104 0.00011 183 4XY 0.00028 0.00092 0.00022 0.00003 0.00030 184 4XZ 0.00026 -0.00007 0.00031 0.00003 0.00001 185 4YZ 0.00016 0.00000 0.00010 0.00018 0.00010 186 22 H 1S 0.00000 0.00000 0.00008 0.00028 -0.00001 187 2S 0.00003 0.00002 -0.00026 0.00327 0.00036 188 23 H 1S 0.00000 0.00000 0.00021 0.00016 -0.00008 189 2S 0.00002 0.00016 0.00161 0.00084 -0.00028 126 127 128 129 130 126 3PZ 0.08064 127 4XX 0.00000 0.00316 128 4YY 0.00000 -0.00030 0.00139 129 4ZZ 0.00000 -0.00028 -0.00007 0.00178 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00143 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00004 0.00000 0.00001 0.00001 0.00000 134 2S -0.00030 0.00026 -0.00028 0.00026 0.00000 135 16 H 1S 0.03022 -0.00153 -0.00078 0.00350 0.00030 136 2S 0.03028 -0.00328 -0.00094 0.00443 0.00006 137 17 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00021 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 140 2S 0.00053 -0.00005 0.00000 0.00002 0.00000 141 19 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 142 2S 0.00034 0.00001 -0.00001 0.00002 0.00003 143 2PX -0.00112 0.00007 -0.00002 0.00005 0.00005 144 2PY -0.00087 -0.00001 0.00000 0.00002 0.00001 145 2PZ 0.00013 0.00004 -0.00001 0.00002 0.00004 146 3S 0.00304 -0.00004 -0.00012 0.00013 0.00006 147 3PX -0.00182 -0.00001 -0.00018 0.00048 0.00008 148 3PY -0.00058 -0.00022 0.00003 0.00013 -0.00007 149 3PZ -0.00010 0.00039 -0.00012 -0.00005 0.00004 150 4XX 0.00028 -0.00001 0.00000 0.00000 0.00000 151 4YY -0.00027 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00006 0.00001 0.00000 0.00000 0.00000 153 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 155 4YZ -0.00002 0.00001 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00021 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00003 0.00000 0.00001 0.00000 0.00001 159 2PY 0.00073 0.00000 0.00002 0.00000 0.00001 160 2PZ -0.00036 0.00000 0.00000 0.00000 0.00001 161 3S -0.00108 -0.00010 0.00012 0.00004 0.00000 162 3PX -0.00038 -0.00002 0.00012 0.00007 0.00009 163 3PY 0.00222 -0.00010 0.00031 0.00002 0.00013 164 3PZ -0.00263 0.00005 0.00002 -0.00003 0.00003 165 4XX 0.00013 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00013 0.00000 0.00000 0.00000 0.00001 167 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 169 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00031 -0.00008 0.00000 0.00001 -0.00005 172 2S -0.00420 0.00188 -0.00018 -0.00010 0.00098 173 2PX 0.00407 -0.00048 -0.00055 0.00073 0.00079 174 2PY 0.00002 0.00123 0.00018 0.00008 0.00037 175 2PZ -0.00074 0.00424 -0.00024 -0.00017 0.00089 176 3S -0.00877 0.00301 0.00010 -0.00066 0.00112 177 3PX 0.00433 -0.00137 -0.00165 0.00257 0.00016 178 3PY 0.00033 0.00179 -0.00050 0.00012 0.00090 179 3PZ -0.00511 0.00622 -0.00079 -0.00163 0.00050 180 4XX 0.00103 -0.00008 -0.00003 0.00006 0.00005 181 4YY 0.00008 0.00013 -0.00004 0.00001 0.00002 182 4ZZ -0.00046 -0.00004 0.00001 0.00000 0.00000 183 4XY 0.00006 -0.00003 0.00001 0.00000 -0.00001 184 4XZ 0.00017 0.00005 -0.00003 0.00000 0.00004 185 4YZ 0.00002 0.00016 0.00000 -0.00001 -0.00002 186 22 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 187 2S -0.00016 -0.00010 0.00001 0.00003 0.00000 188 23 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 189 2S 0.00033 0.00009 0.00000 -0.00014 -0.00001 131 132 133 134 135 131 4XZ 0.00159 132 4YZ 0.00000 0.00160 133 15 H 1S 0.00000 0.00005 0.21604 134 2S 0.00001 0.00025 0.10682 0.14637 135 16 H 1S 0.00030 0.00332 0.00000 -0.00028 0.21607 136 2S 0.00007 0.00060 -0.00027 -0.00122 0.10691 137 17 H 1S 0.00000 0.00000 0.00000 0.00070 0.00000 138 2S 0.00000 0.00000 0.00061 0.00596 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 140 2S 0.00003 0.00000 -0.00001 -0.00053 0.00062 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00002 0.00000 0.00020 0.00000 143 2PX 0.00006 0.00004 0.00000 0.00022 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00016 0.00000 145 2PZ 0.00003 0.00001 0.00000 0.00028 0.00000 146 3S -0.00005 0.00007 0.00013 0.00116 0.00013 147 3PX 0.00008 0.00005 0.00017 0.00152 0.00017 148 3PY -0.00006 -0.00004 0.00017 0.00096 0.00017 149 3PZ -0.00002 0.00002 0.00005 0.00044 0.00005 150 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 -0.00004 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00013 0.00000 157 2S 0.00000 0.00000 -0.00006 -0.00187 0.00000 158 2PX 0.00000 0.00001 -0.00002 -0.00010 0.00000 159 2PY 0.00000 0.00001 0.00000 -0.00007 0.00000 160 2PZ 0.00000 0.00000 -0.00016 -0.00409 0.00000 161 3S -0.00002 0.00000 -0.00271 -0.01152 0.00001 162 3PX 0.00000 0.00008 0.00024 0.00269 0.00003 163 3PY -0.00003 0.00007 -0.00007 -0.00016 0.00003 164 3PZ 0.00001 -0.00002 -0.00345 -0.01552 0.00000 165 4XX 0.00000 0.00000 0.00003 0.00007 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00013 0.00000 167 4ZZ 0.00000 0.00000 0.00007 0.00049 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 169 4XZ 0.00000 0.00000 0.00007 0.00010 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 171 21 O 1S -0.00007 -0.00002 0.00000 0.00000 0.00000 172 2S 0.00139 0.00037 0.00000 0.00002 -0.00006 173 2PX 0.00354 0.00078 0.00000 0.00009 -0.00002 174 2PY 0.00088 0.00016 0.00000 0.00014 0.00000 175 2PZ -0.00022 -0.00003 0.00000 -0.00002 -0.00016 176 3S 0.00095 0.00055 0.00001 0.00012 -0.00270 177 3PX 0.00130 0.00044 0.00003 0.00075 0.00025 178 3PY 0.00059 0.00041 0.00003 0.00117 -0.00008 179 3PZ 0.00032 0.00006 0.00000 -0.00025 -0.00347 180 4XX 0.00009 0.00000 0.00000 0.00000 0.00003 181 4YY 0.00007 0.00001 0.00000 0.00002 0.00000 182 4ZZ -0.00001 0.00000 0.00000 -0.00001 0.00007 183 4XY 0.00015 -0.00003 0.00000 0.00000 0.00000 184 4XZ 0.00002 0.00000 0.00000 0.00000 0.00007 185 4YZ -0.00001 0.00000 0.00000 -0.00001 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 -0.00001 0.00000 0.00018 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 189 2S -0.00006 0.00000 -0.00001 -0.00040 -0.00001 136 137 138 139 140 136 2S 0.14662 137 17 H 1S -0.00002 0.21654 138 2S -0.00053 0.11748 0.17060 139 18 H 1S 0.00070 -0.00003 -0.00163 0.21652 140 2S 0.00598 -0.00163 -0.00786 0.11747 0.17062 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00020 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00022 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00016 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00028 0.00000 0.00000 0.00000 0.00000 146 3S 0.00116 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00152 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00096 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00042 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ -0.00004 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00009 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00014 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 3S 0.00012 0.00000 0.00003 0.00000 0.00000 162 3PX 0.00075 0.00000 0.00014 0.00000 -0.00001 163 3PY 0.00118 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00026 0.00000 -0.00005 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 172 2S -0.00186 0.00000 0.00000 0.00000 0.00000 173 2PX -0.00009 0.00000 0.00000 0.00000 0.00001 174 2PY -0.00008 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00411 0.00000 0.00000 0.00000 0.00000 176 3S -0.01148 0.00000 0.00000 0.00000 0.00003 177 3PX 0.00274 0.00000 -0.00001 0.00000 0.00014 178 3PY -0.00017 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.01559 0.00000 0.00000 0.00000 -0.00005 180 4XX 0.00007 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00013 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00049 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00010 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00019 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00041 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 C 1S 2.04980 142 2S -0.01432 0.34401 143 2PX 0.00000 0.00000 0.42287 144 2PY 0.00000 0.00000 0.00000 0.29284 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.43104 146 3S -0.02752 0.21084 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.08462 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.03988 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.08301 150 4XX -0.00140 0.00002 0.00000 0.00000 0.00000 151 4YY -0.00103 -0.00740 0.00000 0.00000 0.00000 152 4ZZ -0.00140 -0.00013 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00002 -0.00013 -0.00043 -0.00011 157 2S -0.00001 0.00023 0.00267 0.00847 0.00220 158 2PX -0.00005 0.00271 0.00006 0.01043 0.00221 159 2PY -0.00022 0.01274 0.01192 0.02343 0.01028 160 2PZ -0.00004 0.00228 0.00215 0.00994 -0.00024 161 3S 0.00079 -0.01383 0.00373 0.00843 0.00263 162 3PX -0.00032 0.00322 -0.00349 0.00952 0.00134 163 3PY -0.00307 0.03009 0.01596 0.01946 0.01377 164 3PZ -0.00026 0.00262 0.00127 0.01094 -0.00441 165 4XX 0.00000 -0.00011 -0.00012 -0.00038 0.00001 166 4YY -0.00016 0.00280 0.00198 0.00187 0.00172 167 4ZZ 0.00000 -0.00008 -0.00001 -0.00018 -0.00006 168 4XY -0.00007 0.00078 0.00002 0.00037 0.00042 169 4XZ -0.00001 0.00011 0.00001 0.00010 0.00003 170 4YZ -0.00007 0.00081 0.00055 0.00070 0.00006 171 21 O 1S 0.00000 -0.00002 -0.00013 -0.00043 -0.00011 172 2S -0.00001 0.00024 0.00267 0.00853 0.00217 173 2PX -0.00005 0.00272 0.00006 0.01048 0.00217 174 2PY -0.00022 0.01282 0.01199 0.02371 0.01017 175 2PZ -0.00004 0.00224 0.00211 0.00984 -0.00027 176 3S 0.00079 -0.01385 0.00372 0.00846 0.00258 177 3PX -0.00032 0.00323 -0.00349 0.00955 0.00131 178 3PY -0.00309 0.03023 0.01602 0.01973 0.01362 179 3PZ -0.00025 0.00254 0.00123 0.01082 -0.00440 180 4XX 0.00000 -0.00011 -0.00012 -0.00038 0.00001 181 4YY -0.00016 0.00282 0.00200 0.00190 0.00170 182 4ZZ 0.00000 -0.00009 -0.00001 -0.00019 -0.00005 183 4XY -0.00007 0.00078 0.00002 0.00038 0.00041 184 4XZ -0.00001 0.00011 0.00001 0.00009 0.00004 185 4YZ -0.00007 0.00080 0.00054 0.00069 0.00007 186 22 H 1S -0.00188 0.03311 0.09481 0.00000 0.00678 187 2S -0.00102 0.01566 0.05634 0.00000 0.00541 188 23 H 1S -0.00191 0.03351 0.00262 0.00000 0.09858 189 2S -0.00099 0.01545 0.00223 0.00000 0.05883 146 147 148 149 150 146 3S 0.23463 147 3PX 0.00000 0.05957 148 3PY 0.00000 0.00000 0.02656 149 3PZ 0.00000 0.00000 0.00000 0.06178 150 4XX 0.00092 0.00000 0.00000 0.00000 0.00330 151 4YY -0.00833 0.00000 0.00000 0.00000 -0.00039 152 4ZZ 0.00267 0.00000 0.00000 0.00000 -0.00054 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00106 0.00009 -0.00018 0.00007 0.00001 157 2S -0.01617 -0.00109 0.00082 -0.00083 -0.00029 158 2PX 0.00194 0.00000 0.00435 0.00221 0.00000 159 2PY 0.01023 0.00432 0.00066 0.00384 0.00015 160 2PZ 0.00071 0.00207 0.00504 0.00250 0.00036 161 3S -0.06127 -0.00310 -0.00201 -0.00342 -0.00170 162 3PX 0.00206 0.00066 0.00504 0.00334 -0.00114 163 3PY 0.02340 0.00663 -0.00008 0.00601 0.00054 164 3PZ -0.00172 0.00306 0.00731 0.00764 0.00143 165 4XX 0.00026 -0.00037 -0.00011 -0.00009 0.00004 166 4YY 0.00292 0.00085 0.00023 0.00080 0.00001 167 4ZZ 0.00028 0.00002 0.00012 -0.00022 -0.00004 168 4XY 0.00029 0.00014 0.00004 0.00012 0.00000 169 4XZ 0.00002 0.00006 -0.00001 0.00005 0.00000 170 4YZ 0.00026 0.00012 0.00005 0.00024 0.00001 171 21 O 1S 0.00106 0.00009 -0.00018 0.00007 0.00001 172 2S -0.01617 -0.00109 0.00083 -0.00083 -0.00029 173 2PX 0.00194 0.00000 0.00438 0.00219 0.00000 174 2PY 0.01026 0.00435 0.00069 0.00380 0.00016 175 2PZ 0.00069 0.00204 0.00500 0.00258 0.00036 176 3S -0.06130 -0.00312 -0.00201 -0.00339 -0.00170 177 3PX 0.00206 0.00066 0.00508 0.00330 -0.00114 178 3PY 0.02345 0.00667 -0.00007 0.00595 0.00055 179 3PZ -0.00173 0.00302 0.00727 0.00783 0.00142 180 4XX 0.00026 -0.00037 -0.00012 -0.00009 0.00004 181 4YY 0.00294 0.00085 0.00024 0.00079 0.00001 182 4ZZ 0.00027 0.00002 0.00011 -0.00022 -0.00004 183 4XY 0.00029 0.00015 0.00004 0.00012 0.00000 184 4XZ 0.00002 0.00006 -0.00001 0.00005 0.00000 185 4YZ 0.00026 0.00012 0.00005 0.00024 0.00001 186 22 H 1S 0.03865 0.04596 0.00000 0.00128 0.00854 187 2S 0.01593 0.03645 0.00000 0.00087 0.00897 188 23 H 1S 0.04427 0.00039 0.00000 0.04373 -0.00141 189 2S 0.02970 0.00057 0.00000 0.03053 -0.00537 151 152 153 154 155 151 4YY 0.00350 152 4ZZ -0.00050 0.00354 153 4XY 0.00000 0.00000 0.00262 154 4XZ 0.00000 0.00000 0.00000 0.00108 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00270 156 20 O 1S -0.00008 0.00001 -0.00005 -0.00001 -0.00005 157 2S 0.00202 -0.00023 0.00106 0.00021 0.00106 158 2PX 0.00150 0.00022 -0.00010 0.00001 0.00134 159 2PY -0.00052 0.00001 0.00247 0.00099 0.00230 160 2PZ 0.00158 0.00009 0.00139 -0.00001 -0.00007 161 3S 0.00623 -0.00146 0.00079 0.00009 0.00083 162 3PX 0.00185 0.00110 0.00045 -0.00002 0.00086 163 3PY -0.00092 0.00018 0.00100 0.00063 0.00094 164 3PZ 0.00231 -0.00131 0.00090 0.00012 0.00078 165 4XX -0.00011 -0.00003 0.00000 0.00000 -0.00005 166 4YY -0.00006 0.00001 0.00015 0.00015 0.00016 167 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 168 4XY 0.00010 0.00000 -0.00001 0.00000 0.00007 169 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00010 0.00000 0.00011 0.00000 0.00000 171 21 O 1S -0.00008 0.00001 -0.00005 -0.00001 -0.00005 172 2S 0.00205 -0.00023 0.00106 0.00020 0.00104 173 2PX 0.00152 0.00022 -0.00010 0.00001 0.00133 174 2PY -0.00051 0.00000 0.00250 0.00098 0.00229 175 2PZ 0.00156 0.00010 0.00138 -0.00001 -0.00005 176 3S 0.00626 -0.00147 0.00080 0.00009 0.00081 177 3PX 0.00187 0.00108 0.00046 -0.00002 0.00086 178 3PY -0.00090 0.00012 0.00101 0.00062 0.00093 179 3PZ 0.00228 -0.00129 0.00089 0.00013 0.00082 180 4XX -0.00011 -0.00003 0.00000 0.00000 -0.00005 181 4YY -0.00006 0.00000 0.00016 0.00015 0.00016 182 4ZZ -0.00006 0.00003 -0.00005 0.00000 0.00000 183 4XY 0.00010 0.00000 -0.00001 0.00000 0.00007 184 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00010 0.00000 0.00011 0.00000 0.00001 186 22 H 1S -0.00135 -0.00148 0.00000 0.00097 0.00000 187 2S -0.00217 -0.00549 0.00000 0.00019 0.00000 188 23 H 1S -0.00150 0.00939 0.00000 0.00025 0.00000 189 2S -0.00314 0.00993 0.00000 0.00002 0.00000 156 157 158 159 160 156 20 O 1S 2.07541 157 2S -0.04155 0.50327 158 2PX 0.00000 0.00000 0.62454 159 2PY 0.00000 0.00000 0.00000 0.66728 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.73988 161 3S -0.04073 0.45083 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18999 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21343 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24507 165 4XX -0.00053 -0.00096 0.00000 0.00000 0.00000 166 4YY -0.00043 -0.00454 0.00000 0.00000 0.00000 167 4ZZ -0.00045 -0.00352 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 0.00038 0.00000 -0.00113 0.00000 177 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 178 3PY 0.00003 -0.00069 0.00000 -0.00623 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00006 -0.00022 -0.00004 0.00002 187 2S 0.00006 -0.00103 -0.00525 -0.00120 0.00081 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 189 2S 0.00003 -0.00054 0.00081 -0.00099 -0.00692 161 162 163 164 165 161 3S 0.74512 162 3PX 0.00000 0.24057 163 3PY 0.00000 0.00000 0.27345 164 3PZ 0.00000 0.00000 0.00000 0.33241 165 4XX -0.00205 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01256 0.00000 0.00000 0.00000 -0.00012 167 4ZZ -0.00494 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 172 2S 0.00038 0.00000 -0.00069 0.00000 0.00000 173 2PX 0.00000 -0.00008 0.00000 0.00000 0.00000 174 2PY -0.00113 0.00000 -0.00623 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00010 0.00000 176 3S 0.00626 0.00000 -0.00531 0.00002 -0.00002 177 3PX 0.00000 -0.00071 0.00000 0.00000 0.00000 178 3PY -0.00531 0.00000 -0.02436 0.00000 -0.00008 179 3PZ -0.00002 0.00000 0.00000 0.00137 0.00000 180 4XX -0.00002 0.00000 -0.00008 0.00000 0.00000 181 4YY -0.00028 0.00000 0.00005 0.00000 0.00000 182 4ZZ 0.00002 0.00000 -0.00005 0.00000 0.00000 183 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 186 22 H 1S -0.00191 -0.00484 -0.00052 0.00065 0.00011 187 2S -0.00357 -0.01999 -0.00371 0.00381 0.00085 188 23 H 1S -0.00166 0.00063 -0.00042 -0.00634 -0.00001 189 2S -0.00304 0.00387 -0.00306 -0.02745 -0.00028 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00007 0.00074 168 4XY 0.00000 0.00000 0.00160 169 4XZ 0.00000 0.00000 0.00000 0.00047 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00028 0.00002 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 178 3PY 0.00005 -0.00005 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00030 -0.00022 -0.00008 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00020 0.00070 0.00002 0.00005 -0.00014 171 172 173 174 175 171 21 O 1S 2.07541 172 2S -0.04154 0.50318 173 2PX 0.00000 0.00000 0.62448 174 2PY 0.00000 0.00000 0.00000 0.66665 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.74057 176 3S -0.04074 0.45088 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.19001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21317 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.24545 180 4XX -0.00053 -0.00095 0.00000 0.00000 0.00000 181 4YY -0.00043 -0.00454 0.00000 0.00000 0.00000 182 4ZZ -0.00045 -0.00354 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00006 -0.00022 -0.00004 0.00002 187 2S 0.00006 -0.00103 -0.00526 -0.00119 0.00080 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 189 2S 0.00003 -0.00054 0.00081 -0.00102 -0.00691 176 177 178 179 180 176 3S 0.74547 177 3PX 0.00000 0.24067 178 3PY 0.00000 0.00000 0.27307 179 3PZ 0.00000 0.00000 0.00000 0.33307 180 4XX -0.00204 0.00000 0.00000 0.00000 0.00107 181 4YY -0.01256 0.00000 0.00000 0.00000 -0.00012 182 4ZZ -0.00497 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00192 -0.00485 -0.00051 0.00064 0.00011 187 2S -0.00359 -0.02001 -0.00366 0.00377 0.00085 188 23 H 1S -0.00166 0.00063 -0.00044 -0.00632 -0.00001 189 2S -0.00301 0.00388 -0.00315 -0.02743 -0.00028 181 182 183 184 185 181 4YY 0.00294 182 4ZZ -0.00007 0.00074 183 4XY 0.00000 0.00000 0.00160 184 4XZ 0.00000 0.00000 0.00000 0.00047 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00030 -0.00022 -0.00008 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00020 0.00070 0.00002 0.00005 -0.00014 186 187 188 189 186 22 H 1S 0.22400 187 2S 0.11707 0.17555 188 23 H 1S -0.00074 -0.01251 0.22489 189 2S -0.01216 -0.04514 0.11827 0.18219 Gross orbital populations: 1 1 1 C 1S 1.99270 2 2S 0.69868 3 2PX 0.59896 4 2PY 0.72309 5 2PZ 0.69141 6 3S 0.61066 7 3PX 0.33245 8 3PY 0.25178 9 3PZ 0.24595 10 4XX -0.01475 11 4YY 0.01143 12 4ZZ -0.00548 13 4XY 0.00336 14 4XZ 0.00802 15 4YZ 0.00664 16 2 C 1S 1.99218 17 2S 0.68158 18 2PX 0.70674 19 2PY 0.68384 20 2PZ 0.71053 21 3S 0.58558 22 3PX 0.30498 23 3PY 0.27422 24 3PZ 0.30533 25 4XX 0.00412 26 4YY -0.00232 27 4ZZ 0.00483 28 4XY 0.00711 29 4XZ 0.00552 30 4YZ 0.00737 31 3 C 1S 1.99218 32 2S 0.68159 33 2PX 0.70667 34 2PY 0.68388 35 2PZ 0.71052 36 3S 0.58554 37 3PX 0.30452 38 3PY 0.27455 39 3PZ 0.30527 40 4XX 0.00404 41 4YY -0.00230 42 4ZZ 0.00480 43 4XY 0.00714 44 4XZ 0.00557 45 4YZ 0.00737 46 4 C 1S 1.99271 47 2S 0.69850 48 2PX 0.59941 49 2PY 0.72289 50 2PZ 0.69126 51 3S 0.61126 52 3PX 0.33088 53 3PY 0.25266 54 3PZ 0.24600 55 4XX -0.01461 56 4YY 0.01138 57 4ZZ -0.00548 58 4XY 0.00337 59 4XZ 0.00809 60 4YZ 0.00663 61 5 C 1S 1.99196 62 2S 0.70661 63 2PX 0.59863 64 2PY 0.75620 65 2PZ 0.72080 66 3S 0.50235 67 3PX 0.42041 68 3PY 0.20094 69 3PZ 0.20151 70 4XX -0.02142 71 4YY 0.00173 72 4ZZ 0.00461 73 4XY 0.00631 74 4XZ 0.00455 75 4YZ 0.01279 76 6 C 1S 1.99196 77 2S 0.70674 78 2PX 0.59829 79 2PY 0.75633 80 2PZ 0.72088 81 3S 0.50216 82 3PX 0.42021 83 3PY 0.20082 84 3PZ 0.20178 85 4XX -0.02144 86 4YY 0.00176 87 4ZZ 0.00457 88 4XY 0.00633 89 4XZ 0.00454 90 4YZ 0.01282 91 7 H 1S 0.53341 92 2S 0.34215 93 8 H 1S 0.52954 94 2S 0.32380 95 9 H 1S 0.52958 96 2S 0.32372 97 10 H 1S 0.53343 98 2S 0.34198 99 11 H 1S 0.53257 100 2S 0.34514 101 12 H 1S 0.53258 102 2S 0.34513 103 13 C 1S 1.99225 104 2S 0.70235 105 2PX 0.58531 106 2PY 0.74341 107 2PZ 0.65554 108 3S 0.50983 109 3PX 0.23620 110 3PY 0.18768 111 3PZ 0.26708 112 4XX -0.00297 113 4YY 0.00291 114 4ZZ 0.00054 115 4XY 0.01100 116 4XZ 0.01196 117 4YZ 0.01183 118 14 C 1S 1.99225 119 2S 0.70211 120 2PX 0.58533 121 2PY 0.74356 122 2PZ 0.65550 123 3S 0.51037 124 3PX 0.23576 125 3PY 0.18791 126 3PZ 0.26727 127 4XX -0.00290 128 4YY 0.00295 129 4ZZ 0.00053 130 4XY 0.01097 131 4XZ 0.01200 132 4YZ 0.01184 133 15 H 1S 0.52994 134 2S 0.31307 135 16 H 1S 0.52997 136 2S 0.31312 137 17 H 1S 0.53314 138 2S 0.33838 139 18 H 1S 0.53313 140 2S 0.33847 141 19 C 1S 1.99193 142 2S 0.71108 143 2PX 0.72222 144 2PY 0.53127 145 2PZ 0.73361 146 3S 0.44964 147 3PX 0.23321 148 3PY 0.09994 149 3PZ 0.24486 150 4XX 0.01358 151 4YY 0.00355 152 4ZZ 0.01409 153 4XY 0.01870 154 4XZ 0.00700 155 4YZ 0.01898 156 20 O 1S 1.99233 157 2S 0.89867 158 2PX 0.91215 159 2PY 0.96587 160 2PZ 1.03867 161 3S 1.00466 162 3PX 0.49627 163 3PY 0.56224 164 3PZ 0.59216 165 4XX 0.00338 166 4YY -0.00136 167 4ZZ -0.00673 168 4XY 0.00813 169 4XZ 0.00368 170 4YZ 0.00634 171 21 O 1S 1.99233 172 2S 0.89858 173 2PX 0.91206 174 2PY 0.96518 175 2PZ 1.03949 176 3S 1.00486 177 3PX 0.49626 178 3PY 0.56183 179 3PZ 0.59299 180 4XX 0.00339 181 4YY -0.00132 182 4ZZ -0.00680 183 4XY 0.00812 184 4XZ 0.00369 185 4YZ 0.00632 186 22 H 1S 0.54084 187 2S 0.31526 188 23 H 1S 0.54209 189 2S 0.31357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022504 0.365000 -0.038356 -0.021091 -0.042978 0.503741 2 C 0.365000 5.075013 0.335984 -0.038239 -0.029097 -0.027325 3 C -0.038356 0.335984 5.076251 0.364321 -0.027263 -0.029067 4 C -0.021091 -0.038239 0.364321 5.023617 0.502741 -0.042837 5 C -0.042978 -0.029097 -0.027263 0.502741 4.888429 0.566959 6 C 0.503741 -0.027325 -0.029067 -0.042837 0.566959 4.886175 7 H 0.361565 -0.049177 0.005363 0.000238 0.007184 -0.038643 8 H -0.033730 0.366504 -0.035613 0.002265 0.002198 -0.005451 9 H 0.002219 -0.035498 0.366433 -0.033557 -0.005473 0.002217 10 H 0.000245 0.005365 -0.049109 0.361507 -0.038630 0.007193 11 H 0.005869 -0.000145 0.005058 -0.049667 0.367747 -0.050680 12 H -0.049715 0.005064 -0.000148 0.005873 -0.050778 0.367706 13 C 0.176497 -0.020053 -0.010877 -0.011223 -0.029567 -0.013428 14 C -0.010948 -0.010797 -0.020677 0.177817 -0.014134 -0.029286 15 H -0.030060 -0.001411 0.000406 0.001989 0.001124 0.000380 16 H 0.001982 0.000385 -0.001409 -0.030508 0.000421 0.001114 17 H -0.038197 0.358936 -0.029481 0.001750 0.000765 0.004095 18 H 0.001783 -0.029531 0.358862 -0.038242 0.004118 0.000763 19 C 0.001024 -0.000042 -0.000043 0.001022 0.000259 0.000255 20 O -0.023286 0.000541 0.000171 -0.000214 0.001993 0.002283 21 O -0.000199 0.000167 0.000566 -0.023657 0.002353 0.001933 22 H -0.000121 0.000003 0.000004 -0.000123 0.000238 0.000233 23 H 0.001140 -0.000030 -0.000031 0.001157 -0.000618 -0.000573 7 8 9 10 11 12 1 C 0.361565 -0.033730 0.002219 0.000245 0.005869 -0.049715 2 C -0.049177 0.366504 -0.035498 0.005365 -0.000145 0.005064 3 C 0.005363 -0.035613 0.366433 -0.049109 0.005058 -0.000148 4 C 0.000238 0.002265 -0.033557 0.361507 -0.049667 0.005873 5 C 0.007184 0.002198 -0.005473 -0.038630 0.367747 -0.050778 6 C -0.038643 -0.005451 0.002217 0.007193 -0.050680 0.367706 7 H 0.610135 -0.001202 -0.000114 -0.000009 -0.000140 -0.007242 8 H -0.001202 0.604033 -0.010329 -0.000113 0.000000 0.000013 9 H -0.000114 -0.010329 0.603707 -0.001223 0.000012 0.000000 10 H -0.000009 -0.000113 -0.001223 0.610210 -0.007235 -0.000139 11 H -0.000140 0.000000 0.000012 -0.007235 0.613079 -0.007522 12 H -0.007242 0.000013 0.000000 -0.000139 -0.007522 0.613266 13 C -0.013388 0.002514 0.000314 0.001267 0.000171 0.000985 14 C 0.001230 0.000316 0.002544 -0.013671 0.000969 0.000176 15 H 0.000284 -0.000287 0.000019 -0.000062 0.000011 -0.000103 16 H -0.000060 0.000019 -0.000288 0.000261 -0.000104 0.000011 17 H -0.001101 -0.042509 0.004740 -0.000165 0.000016 -0.000179 18 H -0.000164 0.004737 -0.042402 -0.001096 -0.000179 0.000016 19 C -0.000097 0.000002 0.000002 -0.000100 0.000018 0.000017 20 O 0.000905 -0.000024 0.000000 -0.000014 -0.000017 -0.000047 21 O -0.000014 0.000000 -0.000025 0.000924 -0.000033 -0.000017 22 H 0.000001 0.000000 0.000000 0.000001 -0.000003 -0.000003 23 H -0.000001 0.000001 0.000001 -0.000001 0.000483 0.000485 13 14 15 16 17 18 1 C 0.176497 -0.010948 -0.030060 0.001982 -0.038197 0.001783 2 C -0.020053 -0.010797 -0.001411 0.000385 0.358936 -0.029531 3 C -0.010877 -0.020677 0.000406 -0.001409 -0.029481 0.358862 4 C -0.011223 0.177817 0.001989 -0.030508 0.001750 -0.038242 5 C -0.029567 -0.014134 0.001124 0.000421 0.000765 0.004118 6 C -0.013428 -0.029286 0.000380 0.001114 0.004095 0.000763 7 H -0.013388 0.001230 0.000284 -0.000060 -0.001101 -0.000164 8 H 0.002514 0.000316 -0.000287 0.000019 -0.042509 0.004737 9 H 0.000314 0.002544 0.000019 -0.000288 0.004740 -0.042402 10 H 0.001267 -0.013671 -0.000062 0.000261 -0.000165 -0.001096 11 H 0.000171 0.000969 0.000011 -0.000104 0.000016 -0.000179 12 H 0.000985 0.000176 -0.000103 0.000011 -0.000179 0.000016 13 C 4.919699 0.444524 0.360259 -0.042031 -0.006016 0.001124 14 C 0.444524 4.920343 -0.042072 0.360268 0.001124 -0.005967 15 H 0.360259 -0.042072 0.576059 -0.001774 0.007272 -0.000561 16 H -0.042031 0.360268 -0.001774 0.576509 -0.000563 0.007304 17 H -0.006016 0.001124 0.007272 -0.000563 0.622092 -0.011162 18 H 0.001124 -0.005967 -0.000561 0.007304 -0.011162 0.622086 19 C -0.061501 -0.061459 0.005448 0.005442 -0.000009 -0.000009 20 O 0.248599 -0.040547 -0.035753 0.002084 0.000124 -0.000003 21 O -0.040530 0.248118 0.002086 -0.035744 -0.000003 0.000125 22 H 0.004515 0.004520 0.000188 0.000191 0.000000 0.000000 23 H 0.003060 0.003053 -0.000423 -0.000425 -0.000002 -0.000002 19 20 21 22 23 1 C 0.001024 -0.023286 -0.000199 -0.000121 0.001140 2 C -0.000042 0.000541 0.000167 0.000003 -0.000030 3 C -0.000043 0.000171 0.000566 0.000004 -0.000031 4 C 0.001022 -0.000214 -0.023657 -0.000123 0.001157 5 C 0.000259 0.001993 0.002353 0.000238 -0.000618 6 C 0.000255 0.002283 0.001933 0.000233 -0.000573 7 H -0.000097 0.000905 -0.000014 0.000001 -0.000001 8 H 0.000002 -0.000024 0.000000 0.000000 0.000001 9 H 0.000002 0.000000 -0.000025 0.000000 0.000001 10 H -0.000100 -0.000014 0.000924 0.000001 -0.000001 11 H 0.000018 -0.000017 -0.000033 -0.000003 0.000483 12 H 0.000017 -0.000047 -0.000017 -0.000003 0.000485 13 C -0.061501 0.248599 -0.040530 0.004515 0.003060 14 C -0.061459 -0.040547 0.248118 0.004520 0.003053 15 H 0.005448 -0.035753 0.002086 0.000188 -0.000423 16 H 0.005442 0.002084 -0.035744 0.000191 -0.000425 17 H -0.000009 0.000124 -0.000003 0.000000 -0.000002 18 H -0.000009 -0.000003 0.000125 0.000000 -0.000002 19 C 4.657834 0.261512 0.261902 0.356520 0.365674 20 O 0.261512 8.184007 -0.044114 -0.036574 -0.045167 21 O 0.261902 -0.044114 8.184939 -0.036627 -0.045186 22 H 0.356520 -0.036574 -0.036627 0.633681 -0.070545 23 H 0.365674 -0.045167 -0.045186 -0.070545 0.643614 Mulliken charges: 1 1 C -0.154890 2 C -0.271617 3 C -0.271344 4 C -0.154940 5 C -0.107989 6 C -0.107757 7 H 0.124447 8 H 0.146657 9 H 0.146702 10 H 0.124593 11 H 0.122293 12 H 0.122282 13 C 0.085088 14 C 0.084556 15 H 0.156983 16 H 0.156917 17 H 0.128472 18 H 0.128401 19 C 0.206330 20 O -0.476457 21 O -0.476965 22 H 0.143902 23 H 0.144337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030443 2 C 0.003511 3 C 0.003758 4 C -0.030346 5 C 0.014304 6 C 0.014525 13 C 0.242071 14 C 0.241473 19 C 0.494569 20 O -0.476457 21 O -0.476965 APT charges: 1 1 C -0.558941 2 C -0.930902 3 C -0.930529 4 C -0.559050 5 C -0.462401 6 C -0.462115 7 H 0.481168 8 H 0.570781 9 H 0.570353 10 H 0.480630 11 H 0.497818 12 H 0.498017 13 C -0.385659 14 C -0.385444 15 H 0.479891 16 H 0.479732 17 H 0.397262 18 H 0.397507 19 C -0.599118 20 O -0.285705 21 O -0.287403 22 H 0.646322 23 H 0.347787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077773 2 C 0.037141 3 C 0.037331 4 C -0.078420 5 C 0.035418 6 C 0.035901 13 C 0.094232 14 C 0.094289 19 C 0.394991 20 O -0.285705 21 O -0.287403 Electronic spatial extent (au): = 1474.7958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3430 Y= 0.0002 Z= -0.6494 Tot= 0.7344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6521 YY= -66.7102 ZZ= -61.9194 XY= 0.0047 XZ= 3.1637 YZ= 0.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2249 YY= -2.2830 ZZ= 2.5079 XY= 0.0047 XZ= 3.1637 YZ= 0.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2785 YYY= -0.0015 ZZZ= -2.9954 XYY= -4.5676 XXY= 0.0319 XXZ= 2.0736 XZZ= 10.4714 YZZ= 0.0273 YYZ= -1.5503 XYZ= 0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0729 YYYY= -452.9675 ZZZZ= -381.1369 XXXY= 0.1174 XXXZ= 17.6063 YYYX= -0.0527 YYYZ= 0.0146 ZZZX= 5.1379 ZZZY= -0.0234 XXYY= -277.0102 XXZZ= -254.1734 YYZZ= -135.1044 XXYZ= 0.0253 YYXZ= 0.5717 ZZXY= -0.0126 N-N= 6.498004527356D+02 E-N=-2.464492949967D+03 KE= 4.957195779816D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169941 29.026110 2 O -19.169663 29.026113 3 O -10.285970 15.888263 4 O -10.244756 15.883749 5 O -10.244305 15.893107 6 O -10.190783 15.889723 7 O -10.190672 15.888368 8 O -10.185243 15.882663 9 O -10.185065 15.889166 10 O -10.170807 15.876121 11 O -10.170192 15.886483 12 O -1.102119 2.296799 13 O -1.008573 2.782540 14 O -0.831868 1.382563 15 O -0.761868 1.705855 16 O -0.736807 1.478025 17 O -0.727649 1.489152 18 O -0.639312 1.852400 19 O -0.611340 1.796602 20 O -0.602449 1.408537 21 O -0.588173 1.418603 22 O -0.528346 1.314488 23 O -0.501110 1.199080 24 O -0.493990 1.080009 25 O -0.474385 1.367581 26 O -0.457340 1.104603 27 O -0.446240 1.539711 28 O -0.429711 1.485244 29 O -0.406067 1.383773 30 O -0.392990 1.218332 31 O -0.392848 1.326444 32 O -0.384780 1.552201 33 O -0.366012 1.700868 34 O -0.349987 1.998622 35 O -0.343683 1.473882 36 O -0.336415 1.999989 37 O -0.320369 1.436041 38 O -0.317620 1.405075 39 O -0.279630 1.491612 40 O -0.202846 1.435979 41 O -0.188883 1.705313 42 V 0.004245 1.586204 43 V 0.009076 1.603748 44 V 0.081324 0.915731 45 V 0.109399 1.192762 46 V 0.111311 1.785267 47 V 0.118024 0.946913 48 V 0.130351 1.014853 49 V 0.137556 1.796893 50 V 0.141328 1.193333 51 V 0.152742 1.363217 52 V 0.169080 1.286753 53 V 0.170305 1.252860 54 V 0.178682 1.372129 55 V 0.182955 1.637554 56 V 0.198343 1.219683 57 V 0.200285 1.218388 58 V 0.207898 2.429107 59 V 0.236340 1.342528 60 V 0.245062 1.448015 61 V 0.248075 1.261386 62 V 0.295813 1.502818 63 V 0.310518 1.640754 64 V 0.321454 1.629077 65 V 0.356344 2.522931 66 V 0.426956 1.913579 67 V 0.460332 2.009244 68 V 0.478696 1.843763 69 V 0.491234 1.775695 70 V 0.506031 1.812542 71 V 0.523528 2.441030 72 V 0.534877 1.810155 73 V 0.539035 2.642182 74 V 0.564983 2.075183 75 V 0.576843 1.892619 76 V 0.579695 2.347195 77 V 0.583144 2.154809 78 V 0.603733 1.943530 79 V 0.611876 1.956724 80 V 0.644312 2.593584 81 V 0.649820 2.616375 82 V 0.679443 2.419423 83 V 0.705764 2.288643 84 V 0.727395 2.406351 85 V 0.735365 2.437231 86 V 0.758354 2.568531 87 V 0.785851 2.297826 88 V 0.802657 2.608713 89 V 0.807520 2.371829 90 V 0.832847 2.438506 91 V 0.842718 2.738734 92 V 0.843077 2.625718 93 V 0.850181 2.585315 94 V 0.853244 2.523708 95 V 0.861827 2.808836 96 V 0.871070 2.506497 97 V 0.883138 2.699568 98 V 0.886862 2.710619 99 V 0.887490 2.383033 100 V 0.898095 2.662495 101 V 0.927076 2.656828 102 V 0.948722 2.568078 103 V 0.958219 2.569647 104 V 0.965071 2.760187 105 V 1.006318 2.555287 106 V 1.026479 2.505778 107 V 1.036088 2.536358 108 V 1.060623 3.100854 109 V 1.117961 2.743292 110 V 1.119689 2.519681 111 V 1.152776 2.693394 112 V 1.154888 2.426220 113 V 1.206682 2.893690 114 V 1.215084 2.496255 115 V 1.237133 2.355221 116 V 1.244306 2.418231 117 V 1.293869 2.441896 118 V 1.363465 3.115584 119 V 1.420570 2.561096 120 V 1.445278 2.640502 121 V 1.460009 2.684423 122 V 1.467436 2.629554 123 V 1.484171 2.598527 124 V 1.538297 2.771774 125 V 1.539856 2.782873 126 V 1.606570 2.804379 127 V 1.614898 2.785777 128 V 1.692830 2.934045 129 V 1.698035 2.848781 130 V 1.736572 2.948657 131 V 1.762940 2.889566 132 V 1.764668 3.115656 133 V 1.772443 3.013794 134 V 1.854209 3.096937 135 V 1.864902 3.194048 136 V 1.869266 3.293965 137 V 1.911921 3.216194 138 V 1.944697 3.309052 139 V 1.966134 3.378174 140 V 1.983811 3.903077 141 V 1.985138 3.495611 142 V 1.995514 3.567551 143 V 2.007998 3.590905 144 V 2.024263 3.607871 145 V 2.055127 3.500734 146 V 2.081869 3.439227 147 V 2.123331 3.499339 148 V 2.130545 3.488203 149 V 2.171316 3.688629 150 V 2.179025 3.635830 151 V 2.257186 3.667133 152 V 2.258392 3.544552 153 V 2.283290 3.559285 154 V 2.289783 3.633687 155 V 2.293687 3.624782 156 V 2.329327 3.678135 157 V 2.363338 3.697917 158 V 2.398831 3.790248 159 V 2.427056 3.796697 160 V 2.455559 3.790809 161 V 2.460819 3.836927 162 V 2.482205 3.897616 163 V 2.515477 3.998851 164 V 2.548857 3.985005 165 V 2.574964 4.363128 166 V 2.606186 4.300738 167 V 2.625132 4.325458 168 V 2.667991 4.203205 169 V 2.679087 4.361462 170 V 2.688582 4.245243 171 V 2.735975 4.294067 172 V 2.781097 4.350872 173 V 2.781686 4.534133 174 V 2.842761 4.409907 175 V 2.893529 4.668616 176 V 2.926682 4.718963 177 V 3.086218 4.775492 178 V 3.106889 4.992294 179 V 4.011016 10.869924 180 V 4.119825 10.787497 181 V 4.127010 10.119341 182 V 4.254976 10.399793 183 V 4.278349 10.244718 184 V 4.369300 10.483300 185 V 4.376220 10.216014 186 V 4.454492 10.392489 187 V 4.521960 10.549482 188 V 4.624155 10.652500 189 V 4.880322 11.562676 Total kinetic energy from orbitals= 4.957195779816D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 173.487 -0.044 170.805 -25.637 -0.163 165.305 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 -0.016231878 0.005909723 -0.010437216 2 6 0.000002730 0.000001924 -0.000001114 3 6 0.000002988 -0.000003627 -0.000000983 4 6 -0.016244484 -0.005905456 -0.010471226 5 6 0.000000167 -0.000014282 0.000005162 6 6 0.000001420 0.000010561 0.000009068 7 1 -0.000009508 0.000002543 -0.000004233 8 1 0.000000097 0.000003164 0.000001349 9 1 0.000000669 -0.000002951 0.000000799 10 1 -0.000003894 -0.000002768 0.000000324 11 1 0.000004878 0.000000360 0.000003171 12 1 0.000003952 0.000000291 0.000002479 13 6 0.016219560 -0.005919343 0.010434374 14 6 0.016222370 0.005917567 0.010465033 15 1 0.000004336 -0.000003839 0.000005705 16 1 0.000012912 0.000006501 0.000010964 17 1 0.000001719 0.000003045 -0.000001286 18 1 0.000001611 -0.000002764 -0.000001921 19 6 0.000015735 -0.000001948 -0.000013506 20 8 -0.000003293 0.000007191 -0.000000801 21 8 0.000000730 -0.000004159 -0.000005996 22 1 -0.000000835 -0.000000392 -0.000001654 23 1 -0.000001985 -0.000001341 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.016244484 RMS 0.004861008 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019808928 RMS 0.002256748 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 --- -0.04377 -0.00058 0.00086 0.00162 0.00363 Eigenvalues --- 0.01394 0.01424 0.01581 0.01599 0.02205 Eigenvalues --- 0.02379 0.02492 0.02558 0.02888 0.03180 Eigenvalues --- 0.03649 0.04066 0.04278 0.04602 0.04678 Eigenvalues --- 0.04800 0.05336 0.05668 0.05971 0.07109 Eigenvalues --- 0.07297 0.08342 0.08421 0.08519 0.08915 Eigenvalues --- 0.09935 0.10312 0.10533 0.11564 0.11763 Eigenvalues --- 0.11807 0.13130 0.14931 0.18400 0.18453 Eigenvalues --- 0.24488 0.25007 0.26769 0.27333 0.28745 Eigenvalues --- 0.32115 0.32284 0.32354 0.32676 0.33074 Eigenvalues --- 0.33263 0.33541 0.34750 0.35146 0.35355 Eigenvalues --- 0.35425 0.35623 0.36089 0.36129 0.36990 Eigenvalues --- 0.38536 0.41307 0.44315 Eigenvectors required to have negative eigenvalues: R13 R4 R17 D69 D67 1 -0.59986 -0.59803 0.13518 0.13253 -0.13233 D76 D73 D44 D11 D43 1 -0.12021 0.11969 -0.10891 0.10876 -0.10505 RFO step: Lambda0=1.073579706D-02 Lambda=-3.97128682D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02766072 RMS(Int)= 0.00359482 Iteration 2 RMS(Cart)= 0.00569003 RMS(Int)= 0.00057253 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00057250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87163 -0.00025 0.00000 0.00086 0.00081 2.87243 R2 2.67324 -0.00030 0.00000 -0.01450 -0.01458 2.65867 R3 2.05789 0.00000 0.00000 0.00072 0.00072 2.05861 R4 4.14175 -0.01979 0.00000 -0.09528 -0.09499 4.04676 R5 2.94406 -0.00068 0.00000 -0.00002 0.00019 2.94425 R6 2.07567 0.00000 0.00000 -0.00093 -0.00093 2.07474 R7 2.07499 0.00000 0.00000 0.00042 0.00042 2.07540 R8 2.87208 -0.00025 0.00000 -0.00807 -0.00785 2.86423 R9 2.07554 0.00000 0.00000 0.00155 0.00155 2.07710 R10 2.07499 0.00000 0.00000 -0.00009 -0.00009 2.07490 R11 2.67409 -0.00030 0.00000 -0.03058 -0.03028 2.64380 R12 2.05799 0.00000 0.00000 -0.00128 -0.00128 2.05671 R13 4.12372 -0.01981 0.00000 0.24497 0.24443 4.36815 R14 2.61610 -0.00068 0.00000 0.01627 0.01650 2.63260 R15 2.05533 0.00000 0.00000 0.00073 0.00073 2.05606 R16 2.05541 0.00000 0.00000 -0.00079 -0.00079 2.05462 R17 2.69221 0.00133 0.00000 -0.03012 -0.03015 2.66206 R18 2.05075 0.00000 0.00000 -0.00063 -0.00063 2.05012 R19 2.62784 -0.00001 0.00000 0.01078 0.01073 2.63857 R20 2.05103 0.00000 0.00000 -0.00579 -0.00579 2.04524 R21 2.62920 -0.00002 0.00000 -0.01380 -0.01352 2.61568 R22 2.68650 0.00001 0.00000 -0.00349 -0.00386 2.68264 R23 2.68588 0.00001 0.00000 0.00727 0.00703 2.69291 R24 2.07492 0.00000 0.00000 0.00074 0.00074 2.07566 R25 2.07369 0.00000 0.00000 -0.00013 -0.00013 2.07356 A1 2.06534 0.00061 0.00000 0.00482 0.00404 2.06938 A2 2.01487 -0.00027 0.00000 -0.00366 -0.00340 2.01147 A3 1.68800 -0.00038 0.00000 0.00555 0.00563 1.69363 A4 2.06174 -0.00025 0.00000 -0.00100 -0.00067 2.06106 A5 1.75651 -0.00037 0.00000 0.01658 0.01704 1.77356 A6 1.76711 0.00061 0.00000 -0.02279 -0.02315 1.74395 A7 1.95788 -0.00034 0.00000 0.00294 0.00281 1.96070 A8 1.89249 0.00009 0.00000 -0.00407 -0.00413 1.88837 A9 1.91998 0.00013 0.00000 0.00129 0.00142 1.92140 A10 1.90764 0.00040 0.00000 0.00025 0.00025 1.90789 A11 1.93729 -0.00019 0.00000 -0.00086 -0.00079 1.93651 A12 1.84451 -0.00005 0.00000 0.00018 0.00016 1.84467 A13 1.95781 -0.00034 0.00000 0.00449 0.00465 1.96246 A14 1.90781 0.00040 0.00000 -0.00327 -0.00340 1.90442 A15 1.93717 -0.00019 0.00000 0.00131 0.00132 1.93849 A16 1.89220 0.00010 0.00000 -0.00101 -0.00095 1.89125 A17 1.92001 0.00013 0.00000 0.00243 0.00226 1.92227 A18 1.84482 -0.00006 0.00000 -0.00462 -0.00459 1.84023 A19 2.06403 0.00061 0.00000 0.02637 0.02391 2.08794 A20 2.01404 -0.00027 0.00000 0.01253 0.01107 2.02512 A21 1.69117 -0.00038 0.00000 -0.04942 -0.04890 1.64227 A22 2.06089 -0.00025 0.00000 0.01561 0.01407 2.07496 A23 1.75982 -0.00037 0.00000 -0.04537 -0.04487 1.71495 A24 1.76597 0.00061 0.00000 -0.00255 -0.00219 1.76378 A25 2.05605 -0.00037 0.00000 0.01129 0.01166 2.06771 A26 2.09976 0.00019 0.00000 -0.00355 -0.00375 2.09601 A27 2.10740 0.00011 0.00000 -0.00818 -0.00835 2.09905 A28 2.05682 -0.00037 0.00000 -0.00211 -0.00224 2.05458 A29 2.09949 0.00019 0.00000 0.00051 0.00034 2.09983 A30 2.10721 0.00011 0.00000 -0.00460 -0.00474 2.10247 A31 1.86590 0.00095 0.00000 0.03794 0.03768 1.90358 A32 1.65790 -0.00039 0.00000 -0.02395 -0.02419 1.63371 A33 1.88995 -0.00039 0.00000 -0.02170 -0.02178 1.86816 A34 2.14418 -0.00008 0.00000 0.00552 0.00561 2.14979 A35 1.88829 -0.00023 0.00000 -0.00291 -0.00232 1.88597 A36 1.98582 0.00016 0.00000 0.00205 0.00159 1.98741 A37 1.86994 0.00096 0.00000 -0.03706 -0.03726 1.83268 A38 1.66000 -0.00039 0.00000 -0.05649 -0.05462 1.60538 A39 1.88958 -0.00039 0.00000 -0.01714 -0.01684 1.87274 A40 2.14185 -0.00008 0.00000 0.04780 0.04490 2.18675 A41 1.88720 -0.00024 0.00000 0.01678 0.01567 1.90286 A42 1.98476 0.00016 0.00000 0.02021 0.01714 2.00190 A43 1.87504 0.00008 0.00000 0.00033 -0.00002 1.87502 A44 1.90970 -0.00013 0.00000 0.00376 0.00382 1.91351 A45 1.92164 0.00009 0.00000 0.00406 0.00418 1.92582 A46 1.90993 -0.00013 0.00000 -0.00050 -0.00040 1.90953 A47 1.92225 0.00009 0.00000 -0.00706 -0.00700 1.91525 A48 1.92457 0.00000 0.00000 -0.00053 -0.00055 1.92402 A49 1.87406 0.00017 0.00000 -0.00270 -0.00296 1.87110 A50 1.87421 0.00017 0.00000 -0.00525 -0.00476 1.86945 D1 -0.65448 -0.00030 0.00000 0.00069 0.00055 -0.65394 D2 1.45392 0.00004 0.00000 0.00012 -0.00015 1.45376 D3 -2.81998 0.00010 0.00000 -0.00125 -0.00151 -2.82149 D4 3.04246 -0.00037 0.00000 0.00079 0.00090 3.04335 D5 -1.13233 -0.00002 0.00000 0.00022 0.00020 -1.13213 D6 0.87696 0.00003 0.00000 -0.00115 -0.00116 0.87581 D7 1.19462 -0.00079 0.00000 0.02471 0.02509 1.21971 D8 -2.98017 -0.00044 0.00000 0.02414 0.02439 -2.95577 D9 -0.97088 -0.00039 0.00000 0.02277 0.02304 -0.94784 D10 0.69192 0.00028 0.00000 -0.00535 -0.00537 0.68655 D11 -2.65988 -0.00007 0.00000 -0.03860 -0.03842 -2.69830 D12 -3.01994 0.00035 0.00000 -0.00623 -0.00654 -3.02648 D13 -0.08856 0.00000 0.00000 -0.03948 -0.03959 -0.12814 D14 -1.11762 0.00075 0.00000 -0.02344 -0.02380 -1.14143 D15 1.81376 0.00040 0.00000 -0.05669 -0.05685 1.75691 D16 -1.12169 -0.00026 0.00000 -0.00419 -0.00387 -1.12556 D17 1.08723 -0.00019 0.00000 0.00393 0.00384 1.09107 D18 3.13055 -0.00028 0.00000 -0.00959 -0.00930 3.12124 D19 0.98243 0.00018 0.00000 0.00656 0.00647 0.98889 D20 -3.09184 0.00024 0.00000 0.01468 0.01418 -3.07766 D21 -1.04852 0.00016 0.00000 0.00116 0.00104 -1.04749 D22 3.10766 -0.00001 0.00000 0.00345 0.00353 3.11119 D23 -0.96661 0.00005 0.00000 0.01157 0.01125 -0.95536 D24 1.07670 -0.00004 0.00000 -0.00195 -0.00190 1.07481 D25 -0.00258 0.00000 0.00000 0.03515 0.03493 0.03235 D26 2.09675 0.00017 0.00000 0.03456 0.03442 2.13117 D27 -2.15830 0.00023 0.00000 0.02774 0.02757 -2.13073 D28 -2.10221 -0.00017 0.00000 0.03820 0.03814 -2.06407 D29 -0.00288 0.00000 0.00000 0.03761 0.03763 0.03475 D30 2.02525 0.00006 0.00000 0.03079 0.03078 2.05603 D31 2.15324 -0.00023 0.00000 0.03833 0.03825 2.19149 D32 -2.03061 -0.00006 0.00000 0.03775 0.03774 -1.99287 D33 -0.00248 0.00000 0.00000 0.03092 0.03089 0.02841 D34 0.65919 0.00030 0.00000 -0.06848 -0.06903 0.59016 D35 -3.04331 0.00037 0.00000 0.03229 0.03237 -3.01095 D36 -1.19530 0.00078 0.00000 0.00656 0.00676 -1.18855 D37 -1.44918 -0.00004 0.00000 -0.06654 -0.06707 -1.51626 D38 1.13150 0.00002 0.00000 0.03422 0.03433 1.16583 D39 2.97951 0.00044 0.00000 0.00849 0.00872 2.98823 D40 2.82450 -0.00010 0.00000 -0.06178 -0.06228 2.76222 D41 -0.87801 -0.00003 0.00000 0.03898 0.03912 -0.83889 D42 0.97000 0.00039 0.00000 0.01326 0.01351 0.98351 D43 -0.69543 -0.00028 0.00000 0.06770 0.06819 -0.62724 D44 2.65797 0.00007 0.00000 0.07095 0.07149 2.72946 D45 3.02215 -0.00035 0.00000 -0.03492 -0.03526 2.98689 D46 0.09237 0.00000 0.00000 -0.03167 -0.03196 0.06041 D47 1.11943 -0.00075 0.00000 -0.00930 -0.00952 1.10990 D48 -1.81036 -0.00040 0.00000 -0.00605 -0.00622 -1.81658 D49 1.12183 0.00025 0.00000 0.00485 0.00569 1.12752 D50 -1.08683 0.00019 0.00000 -0.00972 -0.00968 -1.09651 D51 -3.12976 0.00028 0.00000 -0.00356 -0.00287 -3.13263 D52 -0.98266 -0.00018 0.00000 0.00320 0.00275 -0.97992 D53 3.09187 -0.00024 0.00000 -0.01137 -0.01263 3.07924 D54 1.04893 -0.00015 0.00000 -0.00522 -0.00581 1.04312 D55 -3.10775 0.00001 0.00000 0.00320 0.00345 -3.10429 D56 0.96678 -0.00005 0.00000 -0.01138 -0.01192 0.95486 D57 -1.07615 0.00004 0.00000 -0.00522 -0.00511 -1.08126 D58 0.00157 0.00000 0.00000 -0.03173 -0.03147 -0.02989 D59 -2.92884 0.00034 0.00000 0.00103 0.00099 -2.92785 D60 2.93039 -0.00034 0.00000 -0.03439 -0.03419 2.89620 D61 -0.00003 0.00000 0.00000 -0.00164 -0.00173 -0.00175 D62 -0.00015 0.00000 0.00000 -0.00059 -0.00055 -0.00070 D63 1.88472 0.00019 0.00000 -0.07743 -0.07886 1.80586 D64 -2.03332 0.00008 0.00000 0.03017 0.03049 -2.00283 D65 -1.88039 -0.00019 0.00000 -0.00173 -0.00149 -1.88188 D66 0.00448 0.00000 0.00000 -0.07858 -0.07980 -0.07533 D67 2.36962 -0.00012 0.00000 0.02903 0.02955 2.39917 D68 2.03190 -0.00008 0.00000 -0.00770 -0.00758 2.02432 D69 -2.36641 0.00011 0.00000 -0.08455 -0.08590 -2.45231 D70 -0.00127 0.00000 0.00000 0.02305 0.02345 0.02218 D71 1.88771 0.00066 0.00000 0.02843 0.02818 1.91589 D72 -0.12869 -0.00014 0.00000 -0.00333 -0.00340 -0.13209 D73 -2.57641 0.00006 0.00000 -0.01066 -0.01105 -2.58746 D74 -1.88964 -0.00066 0.00000 0.00967 0.00995 -1.87969 D75 0.13075 0.00014 0.00000 -0.03406 -0.03440 0.09635 D76 2.57268 -0.00006 0.00000 0.07652 0.07586 2.64854 D77 0.20882 0.00025 0.00000 -0.01819 -0.01824 0.19058 D78 2.28073 0.00007 0.00000 -0.01652 -0.01662 2.26411 D79 -1.88460 0.00005 0.00000 -0.01218 -0.01215 -1.89676 D80 -0.20962 -0.00026 0.00000 0.03274 0.03268 -0.17694 D81 -2.28138 -0.00007 0.00000 0.02833 0.02835 -2.25303 D82 1.88342 -0.00005 0.00000 0.03381 0.03371 1.91713 Item Value Threshold Converged? Maximum Force 0.019809 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.126874 0.001800 NO RMS Displacement 0.029844 0.001200 NO Predicted change in Energy= 2.481737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016246 -1.332943 0.244774 2 6 0 2.063551 -0.768303 -0.701171 3 6 0 2.092936 0.789413 -0.690429 4 6 0 1.102290 1.380009 0.292996 5 6 0 0.829858 0.706910 1.488834 6 6 0 0.802740 -0.685875 1.475668 7 1 0 0.888446 -2.414045 0.204640 8 1 0 3.045308 -1.152141 -0.394221 9 1 0 3.100832 1.128492 -0.412386 10 1 0 0.982587 2.461243 0.259217 11 1 0 0.450494 1.254681 2.348961 12 1 0 0.404518 -1.237481 2.323775 13 6 0 -0.704568 -0.716328 -0.870757 14 6 0 -0.750491 0.691202 -0.905296 15 1 0 -0.448181 -1.323231 -1.732667 16 1 0 -0.476792 1.305114 -1.753563 17 1 0 1.899467 -1.151031 -1.717421 18 1 0 1.915162 1.194468 -1.695372 19 6 0 -2.471110 -0.027841 0.371336 20 8 0 -1.827125 -1.169048 -0.174711 21 8 0 -1.870401 1.123184 -0.216027 22 1 0 -3.539811 -0.050885 0.118721 23 1 0 -2.338989 0.000148 1.460275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520025 0.000000 3 C 2.557002 1.558030 0.000000 4 C 2.714745 2.554924 1.515688 0.000000 5 C 2.396544 2.914511 2.520191 1.399040 0.000000 6 C 1.406905 2.516956 2.921140 2.399234 1.393111 7 H 1.089370 2.215814 3.537526 3.801103 3.375344 8 H 2.134970 1.097906 2.182747 3.264870 3.451113 9 H 3.291811 2.181096 1.099153 2.134244 2.991604 10 H 3.794362 3.538473 2.220297 1.088363 2.147782 11 H 3.382820 3.999715 3.485969 2.160448 1.088020 12 H 2.169233 3.481784 4.005557 3.385589 2.158402 13 C 2.141454 2.773796 3.182106 3.002280 3.154004 14 C 2.922530 3.176579 2.853225 2.311527 2.868729 15 H 2.460673 2.771412 3.465083 3.716824 4.016581 16 H 3.630683 3.443825 2.828374 2.586022 3.546593 17 H 2.159486 1.098257 2.203965 3.329179 3.856952 18 H 3.310593 2.205205 1.097991 2.156106 3.399231 19 C 3.725717 4.718232 4.756655 3.841532 3.561608 20 O 2.878818 3.946532 4.412303 3.911255 3.653240 21 O 3.818067 4.391932 4.005559 3.026872 3.220441 22 H 4.734683 5.708290 5.752275 4.860754 4.641710 23 H 3.809485 4.964345 4.989030 3.887024 3.246832 6 7 8 9 10 6 C 0.000000 7 H 2.146958 0.000000 8 H 2.956857 2.569648 0.000000 9 H 3.483950 4.221960 2.281381 0.000000 10 H 3.378824 4.876502 4.211691 2.591185 0.000000 11 H 2.156960 4.271939 4.477823 3.829524 2.471020 12 H 1.087261 2.471684 3.790588 4.511598 4.275175 13 C 2.789017 2.564452 3.805075 4.253767 3.770979 14 C 3.158775 3.682476 4.250553 3.907285 2.737278 15 H 3.502062 2.594148 3.745020 4.511051 4.509650 16 H 4.003645 4.419341 4.504565 3.824833 2.741842 17 H 3.408078 2.512307 1.750375 2.888359 4.218564 18 H 3.850801 4.205421 2.911494 1.748205 2.508951 19 C 3.517194 4.124121 5.681637 5.744377 4.258654 20 O 3.142196 3.011354 4.877405 5.442421 4.611050 21 O 3.644203 4.505573 5.419692 4.975113 3.186816 22 H 4.593721 5.020097 6.696243 6.765438 5.175191 23 H 3.215793 4.221526 5.810127 5.862736 4.304926 11 12 13 14 15 11 H 0.000000 12 H 2.492713 0.000000 13 C 3.947863 3.421507 0.000000 14 C 3.514265 3.934560 1.408702 0.000000 15 H 4.910492 4.145982 1.084875 2.198608 0.000000 16 H 4.206316 4.885303 2.217534 1.082292 2.628585 17 H 4.941905 4.309712 2.772509 3.328009 2.354004 18 H 4.301803 4.934569 3.345761 2.825457 3.453345 19 C 3.753882 3.680284 2.266601 2.259943 3.193291 20 O 4.175036 3.350723 1.396270 2.270116 2.086261 21 O 3.461648 4.147119 2.274125 1.384160 3.210585 22 H 4.754051 4.672045 3.075790 3.062615 3.821607 23 H 3.185094 3.131164 2.935708 2.932031 3.939716 16 17 18 19 20 16 H 0.000000 17 H 3.417683 0.000000 18 H 2.395219 2.345655 0.000000 19 C 3.204570 4.972565 5.000471 0.000000 20 O 3.230736 4.033332 4.680100 1.419591 0.000000 21 O 2.083089 4.651682 4.064977 1.425028 2.293013 22 H 3.837482 5.845296 5.882055 1.098393 2.066322 23 H 3.936937 5.421021 5.429762 1.097282 2.074175 21 22 23 21 O 0.000000 22 H 2.068193 0.000000 23 H 2.071419 1.801207 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 -0.985123 1.345477 0.280747 2 6 0 -2.045041 0.829074 -0.678617 3 6 0 -2.107574 -0.727384 -0.710017 4 6 0 -1.128864 -1.365343 0.255614 5 6 0 -0.841115 -0.730845 1.468843 6 6 0 -0.784362 0.660893 1.493357 7 1 0 -0.834370 2.424309 0.269717 8 1 0 -3.018134 1.225236 -0.359959 9 1 0 -3.122216 -1.052371 -0.439793 10 1 0 -1.032237 -2.447564 0.192396 11 1 0 -0.472744 -1.309668 2.313269 12 1 0 -0.373743 1.180720 2.355510 13 6 0 0.721194 0.722880 -0.853572 14 6 0 0.737110 -0.683854 -0.926278 15 1 0 0.477031 1.358235 -1.698358 16 1 0 0.449659 -1.268593 -1.790459 17 1 0 -1.873737 1.235630 -1.684368 18 1 0 -1.939345 -1.108741 -1.725817 19 6 0 2.473767 -0.036417 0.366853 20 8 0 1.853745 1.132603 -0.147154 21 8 0 1.848174 -1.158069 -0.250588 22 1 0 3.542494 -0.029259 0.113402 23 1 0 2.342034 -0.091094 1.454827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330133 1.0057817 0.9403478 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 649.7163026268 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= 1.17D-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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.014938 -0.000213 0.008740 Ang= -1.98 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) = -500.492100556 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0095 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 -0.010457508 0.003625227 -0.007261963 2 6 0.000343319 -0.000048020 0.000239108 3 6 0.000441605 -0.000007910 -0.000065574 4 6 -0.010890441 -0.003619313 -0.007971017 5 6 -0.000465335 -0.000446727 0.000986885 6 6 0.000243625 0.000147974 0.000597221 7 1 0.000100668 0.000003268 0.000075558 8 1 0.000048460 0.000049111 0.000008578 9 1 -0.000018602 -0.000026005 -0.000069903 10 1 0.000225355 0.000126761 0.000119945 11 1 0.000091348 0.000019948 0.000033736 12 1 0.000063349 -0.000024646 0.000034771 13 6 0.010486362 -0.005254231 0.006800865 14 6 0.010448302 0.004879113 0.006608289 15 1 -0.000346656 0.000116195 -0.000217751 16 1 0.000108816 0.000065484 -0.000169538 17 1 0.000016522 0.000000313 0.000006422 18 1 -0.000026430 0.000004662 -0.000010515 19 6 -0.000087301 0.000130891 -0.000070427 20 8 0.000019505 0.000059109 -0.000095796 21 8 -0.000313628 0.000226701 0.000477129 22 1 0.000025761 -0.000000075 -0.000070359 23 1 -0.000057095 -0.000027830 0.000014337 ------------------------------------------------------------------- Cartesian Forces: Max 0.010890441 RMS 0.003261382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012770026 RMS 0.001430895 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 --- -0.04327 0.00029 0.00099 0.00160 0.00365 Eigenvalues --- 0.01392 0.01424 0.01586 0.01601 0.02205 Eigenvalues --- 0.02379 0.02491 0.02558 0.02897 0.03173 Eigenvalues --- 0.03648 0.04066 0.04275 0.04596 0.04674 Eigenvalues --- 0.04795 0.05323 0.05656 0.05972 0.07107 Eigenvalues --- 0.07297 0.08340 0.08418 0.08519 0.08907 Eigenvalues --- 0.09933 0.10312 0.10533 0.11564 0.11759 Eigenvalues --- 0.11802 0.13121 0.14920 0.18400 0.18440 Eigenvalues --- 0.24483 0.25003 0.26766 0.27330 0.28744 Eigenvalues --- 0.32115 0.32286 0.32369 0.32696 0.33076 Eigenvalues --- 0.33263 0.33541 0.34757 0.35144 0.35356 Eigenvalues --- 0.35425 0.35627 0.36091 0.36130 0.36988 Eigenvalues --- 0.38537 0.41306 0.44323 Eigenvectors required to have negative eigenvalues: R4 R13 D69 D67 R17 1 -0.61028 -0.58766 0.13591 -0.13486 0.13200 D73 D76 D44 D11 D43 1 0.12202 -0.11914 -0.10859 0.10857 -0.10623 RFO step: Lambda0=5.161615025D-03 Lambda=-1.68829163D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.02795022 RMS(Int)= 0.00399513 Iteration 2 RMS(Cart)= 0.00636307 RMS(Int)= 0.00065821 Iteration 3 RMS(Cart)= 0.00001026 RMS(Int)= 0.00065817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87243 0.00006 0.00000 -0.00851 -0.00820 2.86423 R2 2.65867 0.00038 0.00000 -0.03840 -0.03809 2.62058 R3 2.05861 -0.00002 0.00000 -0.00109 -0.00109 2.05752 R4 4.04676 -0.01217 0.00000 0.25032 0.24980 4.29656 R5 2.94425 -0.00034 0.00000 -0.00034 -0.00007 2.94418 R6 2.07474 0.00003 0.00000 0.00143 0.00143 2.07617 R7 2.07540 -0.00001 0.00000 -0.00005 -0.00005 2.07535 R8 2.86423 0.00016 0.00000 -0.00160 -0.00169 2.86254 R9 2.07710 -0.00004 0.00000 -0.00058 -0.00058 2.07652 R10 2.07490 0.00002 0.00000 0.00069 0.00069 2.07559 R11 2.64380 0.00085 0.00000 -0.02548 -0.02560 2.61820 R12 2.05671 0.00010 0.00000 0.00064 0.00064 2.05735 R13 4.36815 -0.01277 0.00000 0.00135 0.00159 4.36974 R14 2.63260 -0.00051 0.00000 0.02526 0.02547 2.65807 R15 2.05606 0.00000 0.00000 -0.00065 -0.00065 2.05541 R16 2.05462 0.00002 0.00000 0.00051 0.00051 2.05514 R17 2.66206 0.00187 0.00000 -0.04257 -0.04245 2.61961 R18 2.05012 0.00003 0.00000 -0.00621 -0.00621 2.04391 R19 2.63857 -0.00008 0.00000 -0.01126 -0.01091 2.62766 R20 2.04524 0.00020 0.00000 -0.00232 -0.00232 2.04291 R21 2.61568 0.00044 0.00000 0.00665 0.00670 2.62238 R22 2.68264 0.00030 0.00000 0.00627 0.00586 2.68849 R23 2.69291 0.00010 0.00000 -0.00136 -0.00192 2.69099 R24 2.07566 -0.00001 0.00000 0.00198 0.00198 2.07764 R25 2.07356 0.00001 0.00000 -0.00027 -0.00027 2.07329 A1 2.06938 0.00033 0.00000 0.02913 0.02669 2.09607 A2 2.01147 -0.00015 0.00000 0.01103 0.00939 2.02086 A3 1.69363 -0.00013 0.00000 -0.04630 -0.04572 1.64790 A4 2.06106 -0.00023 0.00000 0.01568 0.01392 2.07499 A5 1.77356 -0.00017 0.00000 -0.04502 -0.04442 1.72913 A6 1.74395 0.00040 0.00000 -0.00936 -0.00905 1.73490 A7 1.96070 -0.00012 0.00000 0.00594 0.00600 1.96670 A8 1.88837 0.00006 0.00000 -0.00353 -0.00342 1.88495 A9 1.92140 0.00006 0.00000 0.00379 0.00362 1.92502 A10 1.90789 0.00022 0.00000 -0.00334 -0.00349 1.90440 A11 1.93651 -0.00018 0.00000 0.00086 0.00094 1.93745 A12 1.84467 -0.00002 0.00000 -0.00459 -0.00458 1.84010 A13 1.96246 -0.00022 0.00000 0.00447 0.00409 1.96655 A14 1.90442 0.00021 0.00000 -0.00069 -0.00065 1.90377 A15 1.93849 -0.00008 0.00000 -0.00002 0.00015 1.93864 A16 1.89125 0.00012 0.00000 -0.00324 -0.00325 1.88800 A17 1.92227 0.00005 0.00000 0.00116 0.00138 1.92365 A18 1.84023 -0.00004 0.00000 -0.00223 -0.00229 1.83795 A19 2.08794 0.00028 0.00000 0.01604 0.01516 2.10309 A20 2.02512 -0.00015 0.00000 -0.00170 -0.00177 2.02335 A21 1.64227 -0.00006 0.00000 -0.01082 -0.01063 1.63165 A22 2.07496 -0.00017 0.00000 0.00246 0.00249 2.07745 A23 1.71495 -0.00019 0.00000 -0.00188 -0.00133 1.71362 A24 1.76378 0.00037 0.00000 -0.02380 -0.02422 1.73956 A25 2.06771 -0.00031 0.00000 0.00192 0.00150 2.06921 A26 2.09601 0.00016 0.00000 -0.00120 -0.00126 2.09475 A27 2.09905 0.00013 0.00000 -0.00734 -0.00736 2.09169 A28 2.05458 -0.00022 0.00000 0.01019 0.01034 2.06492 A29 2.09983 0.00011 0.00000 -0.00330 -0.00345 2.09638 A30 2.10247 0.00006 0.00000 -0.01041 -0.01053 2.09194 A31 1.90358 0.00039 0.00000 -0.02805 -0.02822 1.87535 A32 1.63371 0.00000 0.00000 -0.06309 -0.06115 1.57256 A33 1.86816 0.00000 0.00000 -0.03045 -0.03009 1.83808 A34 2.14979 -0.00013 0.00000 0.05273 0.04982 2.19961 A35 1.88597 -0.00027 0.00000 0.01709 0.01562 1.90158 A36 1.98741 0.00012 0.00000 0.02090 0.01690 2.00431 A37 1.83268 0.00067 0.00000 0.02702 0.02672 1.85940 A38 1.60538 -0.00033 0.00000 -0.04942 -0.04947 1.55591 A39 1.87274 -0.00019 0.00000 -0.03487 -0.03485 1.83789 A40 2.18675 -0.00005 0.00000 0.02365 0.02354 2.21028 A41 1.90286 -0.00022 0.00000 0.00345 0.00386 1.90672 A42 2.00190 0.00018 0.00000 0.00923 0.00735 2.00925 A43 1.87502 0.00028 0.00000 0.00184 0.00077 1.87579 A44 1.91351 -0.00014 0.00000 0.00091 0.00116 1.91467 A45 1.92582 -0.00003 0.00000 -0.00663 -0.00636 1.91946 A46 1.90953 -0.00018 0.00000 0.00437 0.00459 1.91413 A47 1.91525 0.00005 0.00000 0.00109 0.00139 1.91664 A48 1.92402 0.00001 0.00000 -0.00141 -0.00143 1.92259 A49 1.87110 0.00019 0.00000 -0.00397 -0.00405 1.86705 A50 1.86945 -0.00001 0.00000 -0.00271 -0.00351 1.86594 D1 -0.65394 -0.00036 0.00000 0.06566 0.06631 -0.58763 D2 1.45376 -0.00011 0.00000 0.06283 0.06339 1.51715 D3 -2.82149 -0.00007 0.00000 0.05742 0.05796 -2.76352 D4 3.04335 -0.00020 0.00000 -0.03871 -0.03871 3.00465 D5 -1.13213 0.00005 0.00000 -0.04154 -0.04162 -1.17375 D6 0.87581 0.00009 0.00000 -0.04695 -0.04705 0.82876 D7 1.21971 -0.00054 0.00000 -0.00682 -0.00696 1.21275 D8 -2.95577 -0.00030 0.00000 -0.00965 -0.00988 -2.96565 D9 -0.94784 -0.00026 0.00000 -0.01506 -0.01531 -0.96314 D10 0.68655 0.00033 0.00000 -0.07349 -0.07399 0.61256 D11 -2.69830 0.00011 0.00000 -0.09087 -0.09147 -2.78977 D12 -3.02648 0.00020 0.00000 0.03255 0.03298 -2.99350 D13 -0.12814 -0.00003 0.00000 0.01516 0.01550 -0.11264 D14 -1.14143 0.00048 0.00000 -0.00083 -0.00055 -1.14197 D15 1.75691 0.00025 0.00000 -0.01822 -0.01803 1.73888 D16 -1.12556 -0.00009 0.00000 -0.00672 -0.00735 -1.13290 D17 1.09107 -0.00010 0.00000 0.01205 0.01189 1.10296 D18 3.12124 0.00002 0.00000 0.00411 0.00368 3.12493 D19 0.98889 0.00017 0.00000 -0.00263 -0.00221 0.98668 D20 -3.07766 0.00016 0.00000 0.01613 0.01702 -3.06064 D21 -1.04749 0.00028 0.00000 0.00819 0.00882 -1.03867 D22 3.11119 0.00000 0.00000 -0.00401 -0.00414 3.10705 D23 -0.95536 -0.00001 0.00000 0.01476 0.01510 -0.94027 D24 1.07481 0.00011 0.00000 0.00682 0.00689 1.08170 D25 0.03235 0.00000 0.00000 -0.01286 -0.01260 0.01975 D26 2.13117 0.00014 0.00000 -0.01455 -0.01451 2.11666 D27 -2.13073 0.00016 0.00000 -0.01768 -0.01758 -2.14832 D28 -2.06407 -0.00015 0.00000 -0.00998 -0.00978 -2.07385 D29 0.03475 -0.00001 0.00000 -0.01166 -0.01168 0.02306 D30 2.05603 0.00001 0.00000 -0.01479 -0.01476 2.04127 D31 2.19149 -0.00016 0.00000 -0.00289 -0.00268 2.18882 D32 -1.99287 -0.00002 0.00000 -0.00457 -0.00458 -1.99745 D33 0.02841 0.00001 0.00000 -0.00771 -0.00766 0.02075 D34 0.59016 0.00026 0.00000 -0.03803 -0.03799 0.55216 D35 -3.01095 0.00010 0.00000 0.00043 0.00027 -3.01067 D36 -1.18855 0.00045 0.00000 -0.03248 -0.03286 -1.22141 D37 -1.51626 0.00006 0.00000 -0.03778 -0.03755 -1.55381 D38 1.16583 -0.00009 0.00000 0.00068 0.00072 1.16654 D39 2.98823 0.00026 0.00000 -0.03223 -0.03242 2.95581 D40 2.76222 0.00002 0.00000 -0.03393 -0.03376 2.72846 D41 -0.83889 -0.00013 0.00000 0.00452 0.00451 -0.83438 D42 0.98351 0.00022 0.00000 -0.02839 -0.02862 0.95489 D43 -0.62724 -0.00022 0.00000 0.03621 0.03628 -0.59096 D44 2.72946 -0.00010 0.00000 0.07154 0.07145 2.80091 D45 2.98689 -0.00007 0.00000 -0.00239 -0.00219 2.98470 D46 0.06041 0.00005 0.00000 0.03293 0.03298 0.09339 D47 1.10990 -0.00033 0.00000 0.02625 0.02657 1.13648 D48 -1.81658 -0.00021 0.00000 0.06158 0.06174 -1.75483 D49 1.12752 0.00008 0.00000 0.00321 0.00268 1.13020 D50 -1.09651 0.00009 0.00000 -0.01071 -0.01051 -1.10702 D51 -3.13263 0.00006 0.00000 0.00434 0.00352 -3.12911 D52 -0.97992 -0.00016 0.00000 -0.01062 -0.01040 -0.99032 D53 3.07924 -0.00015 0.00000 -0.02453 -0.02359 3.05565 D54 1.04312 -0.00018 0.00000 -0.00948 -0.00955 1.03357 D55 -3.10429 -0.00003 0.00000 -0.00569 -0.00579 -3.11008 D56 0.95486 -0.00002 0.00000 -0.01960 -0.01898 0.93588 D57 -1.08126 -0.00004 0.00000 -0.00456 -0.00494 -1.08620 D58 -0.02989 -0.00005 0.00000 0.02242 0.02219 -0.00771 D59 -2.92785 0.00017 0.00000 0.03879 0.03861 -2.88924 D60 2.89620 -0.00016 0.00000 -0.01219 -0.01214 2.88406 D61 -0.00175 0.00005 0.00000 0.00419 0.00427 0.00252 D62 -0.00070 0.00003 0.00000 0.00388 0.00383 0.00313 D63 1.80586 0.00010 0.00000 -0.02860 -0.02908 1.77678 D64 -2.00283 0.00001 0.00000 0.02886 0.02880 -1.97403 D65 -1.88188 -0.00020 0.00000 0.07963 0.08121 -1.80067 D66 -0.07533 -0.00013 0.00000 0.04716 0.04830 -0.02702 D67 2.39917 -0.00023 0.00000 0.10462 0.10618 2.50535 D68 2.02432 0.00009 0.00000 -0.03778 -0.03815 1.98617 D69 -2.45231 0.00016 0.00000 -0.07026 -0.07106 -2.52337 D70 0.02218 0.00007 0.00000 -0.01280 -0.01318 0.00901 D71 1.91589 0.00022 0.00000 0.01378 0.01353 1.92942 D72 -0.13209 -0.00010 0.00000 0.05383 0.05422 -0.07787 D73 -2.58746 0.00026 0.00000 -0.06708 -0.06638 -2.65384 D74 -1.87969 -0.00058 0.00000 -0.04816 -0.04793 -1.92762 D75 0.09635 0.00000 0.00000 -0.03276 -0.03282 0.06353 D76 2.64854 -0.00016 0.00000 0.02438 0.02474 2.67328 D77 0.19058 0.00017 0.00000 -0.07482 -0.07474 0.11583 D78 2.26411 0.00004 0.00000 -0.06802 -0.06814 2.19596 D79 -1.89676 -0.00005 0.00000 -0.07346 -0.07327 -1.97002 D80 -0.17694 -0.00009 0.00000 0.06656 0.06655 -0.11039 D81 -2.25303 0.00001 0.00000 0.06199 0.06216 -2.19087 D82 1.91713 0.00008 0.00000 0.06029 0.06014 1.97726 Item Value Threshold Converged? Maximum Force 0.012770 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.129431 0.001800 NO RMS Displacement 0.030102 0.001200 NO Predicted change in Energy= 1.894939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084738 -1.357793 0.284715 2 6 0 2.079576 -0.775230 -0.699265 3 6 0 2.079733 0.782762 -0.702187 4 6 0 1.105128 1.368693 0.298527 5 6 0 0.828222 0.704174 1.482304 6 6 0 0.821979 -0.702395 1.478234 7 1 0 0.946116 -2.436602 0.235449 8 1 0 3.080405 -1.134571 -0.423088 9 1 0 3.087112 1.142297 -0.450415 10 1 0 0.968273 2.447842 0.253984 11 1 0 0.397566 1.244949 2.322028 12 1 0 0.384526 -1.244332 2.313497 13 6 0 -0.740295 -0.694393 -0.897911 14 6 0 -0.752198 0.691793 -0.901137 15 1 0 -0.440817 -1.329937 -1.720247 16 1 0 -0.444197 1.337739 -1.711437 17 1 0 1.894870 -1.170809 -1.706990 18 1 0 1.874288 1.175871 -1.706998 19 6 0 -2.481911 -0.009837 0.371237 20 8 0 -1.834448 -1.153737 -0.173125 21 8 0 -1.843466 1.141582 -0.171379 22 1 0 -3.543515 -0.013654 0.085317 23 1 0 -2.384718 -0.008700 1.464060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515684 0.000000 3 C 2.558509 1.557995 0.000000 4 C 2.726597 2.557644 1.514793 0.000000 5 C 2.398276 2.917836 2.518821 1.385493 0.000000 6 C 1.386750 2.515622 2.922648 2.400268 1.406589 7 H 1.088794 2.217787 3.539569 3.809138 3.381275 8 H 2.129202 1.098662 2.180690 3.269370 3.476181 9 H 3.286391 2.180359 1.098848 2.130828 3.004986 10 H 3.807541 3.540038 2.218580 1.088704 2.137466 11 H 3.375961 4.004808 3.491300 2.147210 1.087675 12 H 2.149215 3.488550 4.009636 3.377465 2.164352 13 C 2.273643 2.828014 3.189490 3.015522 3.175163 14 C 2.996895 3.195598 2.840367 2.312368 2.859838 15 H 2.519518 2.775335 3.442836 3.707830 4.000550 16 H 3.686212 3.443626 2.774311 2.537976 3.495774 17 H 2.158278 1.098230 2.204596 3.330895 3.850311 18 H 3.318097 2.205553 1.098357 2.156598 3.389454 19 C 3.813851 4.747522 4.752794 3.843499 3.563883 20 O 2.961909 3.967326 4.398948 3.902079 3.644460 21 O 3.876761 4.398077 3.975172 2.994428 3.172367 22 H 4.823608 5.728413 5.733704 4.854506 4.645313 23 H 3.904873 5.019707 5.024974 3.928703 3.291125 6 7 8 9 10 6 C 0.000000 7 H 2.137147 0.000000 8 H 2.983671 2.585371 0.000000 9 H 3.500486 4.226439 2.277042 0.000000 10 H 3.382925 4.884529 4.213456 2.586524 0.000000 11 H 2.164316 4.267146 4.516127 3.864018 2.459565 12 H 1.087531 2.460726 3.843008 4.543036 4.267845 13 C 2.843735 2.676524 3.875172 4.268808 3.757620 14 C 3.175405 3.736703 4.272351 3.891838 2.716253 15 H 3.495532 2.640651 3.757632 4.491180 4.489403 16 H 3.992411 4.468667 4.493882 3.754799 2.662758 17 H 3.393546 2.505082 1.747916 2.889789 4.218843 18 H 3.844599 4.205302 2.905389 1.746731 2.506835 19 C 3.552572 4.202261 5.730213 5.746003 4.237653 20 O 3.160268 3.089371 4.921243 5.437869 4.583562 21 O 3.636766 4.555291 5.430353 4.938467 3.129397 22 H 4.633801 5.103921 6.737303 6.751922 5.142338 23 H 3.280902 4.301006 5.890372 5.910240 4.329137 11 12 13 14 15 11 H 0.000000 12 H 2.489330 0.000000 13 C 3.927312 3.446853 0.000000 14 C 3.466515 3.921045 1.386240 0.000000 15 H 4.865482 4.118205 1.081591 2.203472 0.000000 16 H 4.121409 4.853242 2.208859 1.081063 2.667693 17 H 4.930597 4.295446 2.797440 3.335513 2.341139 18 H 4.291681 4.923530 3.314898 2.789654 3.411592 19 C 3.697494 3.675978 2.261102 2.259011 3.206717 20 O 4.118418 3.333968 1.390498 2.259922 2.089699 21 O 3.354100 4.102577 2.261777 1.387704 3.236483 22 H 4.703092 4.680690 3.047653 3.043386 3.823532 23 H 3.169992 3.149134 2.958583 2.958035 3.957807 16 17 18 19 20 16 H 0.000000 17 H 3.429878 0.000000 18 H 2.324132 2.346770 0.000000 19 C 3.210261 4.982278 4.970054 0.000000 20 O 3.241397 4.032474 4.640535 1.422690 0.000000 21 O 2.090026 4.656222 4.022560 1.424012 2.295337 22 H 3.828885 5.841866 5.829232 1.099439 2.070626 23 H 3.957563 5.451690 5.440400 1.097138 2.072265 21 22 23 21 O 0.000000 22 H 2.071383 0.000000 23 H 2.071416 1.801046 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 -1.069589 1.360916 0.293449 2 6 0 -2.071078 0.791709 -0.691600 3 6 0 -2.079833 -0.766185 -0.706958 4 6 0 -1.104958 -1.365440 0.285569 5 6 0 -0.820231 -0.711943 1.473620 6 6 0 -0.806249 0.694558 1.480755 7 1 0 -0.925197 2.439308 0.252303 8 1 0 -3.068934 1.154312 -0.409001 9 1 0 -3.088287 -1.122194 -0.454478 10 1 0 -0.974211 -2.444932 0.231927 11 1 0 -0.389611 -1.261774 2.307460 12 1 0 -0.362881 1.227387 2.318754 13 6 0 0.747588 0.697002 -0.900928 14 6 0 0.751839 -0.689157 -0.915261 15 1 0 0.448727 1.340739 -1.717093 16 1 0 0.437433 -1.326900 -1.729589 17 1 0 -1.887741 1.194320 -1.696787 18 1 0 -1.880094 -1.152362 -1.715600 19 6 0 2.489858 -0.007227 0.356504 20 8 0 1.846799 1.144526 -0.176399 21 8 0 1.843171 -1.150749 -0.193008 22 1 0 3.550455 -0.006944 0.066845 23 1 0 2.396505 -0.016576 1.449623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9267045 1.0002999 0.9349190 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 648.8402380596 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= 1.13D-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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.010829 0.000050 -0.006380 Ang= 1.44 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) = -500.490217620 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -0.001663929 -0.000338707 -0.002211573 2 6 0.000291622 0.000111307 0.000009191 3 6 0.000443729 -0.000052876 0.000070557 4 6 -0.002278037 0.000044048 -0.002401309 5 6 -0.000496759 0.000534661 0.000605131 6 6 -0.000948243 -0.000341496 0.000597398 7 1 -0.000129037 -0.000072032 -0.000021094 8 1 -0.000044042 -0.000027365 -0.000039486 9 1 -0.000049860 0.000043907 0.000025334 10 1 0.000000343 0.000063149 0.000057403 11 1 0.000346854 0.000049937 0.000146141 12 1 0.000367484 -0.000072193 0.000153865 13 6 0.001377730 -0.001826312 0.000332178 14 6 0.002025762 0.002201096 0.000789634 15 1 0.000590610 -0.000135580 0.000201051 16 1 0.000288881 0.000048077 0.000116296 17 1 -0.000042968 -0.000000130 0.000093665 18 1 0.000005761 -0.000051992 0.000079152 19 6 0.000189902 -0.000006593 -0.000089806 20 8 -0.000071571 -0.000625572 0.000868177 21 8 -0.000072240 0.000459836 0.000697404 22 1 0.000001551 0.000006233 -0.000150842 23 1 -0.000133542 -0.000011402 0.000071534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401309 RMS 0.000752181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627206 RMS 0.000369810 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 --- -0.04036 0.00030 0.00097 0.00133 0.00366 Eigenvalues --- 0.01409 0.01423 0.01592 0.01601 0.02203 Eigenvalues --- 0.02379 0.02489 0.02559 0.02896 0.03063 Eigenvalues --- 0.03647 0.04065 0.04258 0.04586 0.04668 Eigenvalues --- 0.04782 0.05267 0.05615 0.05959 0.07102 Eigenvalues --- 0.07296 0.08336 0.08405 0.08518 0.08907 Eigenvalues --- 0.09930 0.10311 0.10530 0.11563 0.11748 Eigenvalues --- 0.11797 0.13106 0.14898 0.18385 0.18430 Eigenvalues --- 0.24477 0.25001 0.26740 0.27328 0.28727 Eigenvalues --- 0.32115 0.32286 0.32370 0.32694 0.33050 Eigenvalues --- 0.33256 0.33541 0.34755 0.35137 0.35356 Eigenvalues --- 0.35423 0.35628 0.36090 0.36129 0.36977 Eigenvalues --- 0.38532 0.41289 0.44351 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.59818 -0.58899 0.14955 -0.14570 -0.13131 D73 R17 D43 D10 D44 1 0.12847 0.12670 -0.10997 0.10694 -0.10535 RFO step: Lambda0=2.563355055D-04 Lambda=-4.20848048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03701513 RMS(Int)= 0.00133944 Iteration 2 RMS(Cart)= 0.00158258 RMS(Int)= 0.00059066 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00059065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86423 0.00026 0.00000 -0.00548 -0.00536 2.85887 R2 2.62058 0.00094 0.00000 -0.01321 -0.01296 2.60762 R3 2.05752 0.00009 0.00000 -0.00078 -0.00078 2.05674 R4 4.29656 -0.00251 0.00000 0.20400 0.20370 4.50026 R5 2.94418 0.00035 0.00000 0.00026 0.00063 2.94481 R6 2.07617 -0.00004 0.00000 0.00120 0.00120 2.07737 R7 2.07535 -0.00008 0.00000 -0.00016 -0.00016 2.07519 R8 2.86254 0.00030 0.00000 0.00371 0.00386 2.86641 R9 2.07652 -0.00003 0.00000 -0.00132 -0.00132 2.07521 R10 2.07559 -0.00009 0.00000 0.00004 0.00004 2.07563 R11 2.61820 0.00081 0.00000 0.00218 0.00202 2.62022 R12 2.05735 0.00006 0.00000 0.00111 0.00111 2.05846 R13 4.36974 -0.00263 0.00000 -0.15976 -0.15971 4.21003 R14 2.65807 0.00084 0.00000 0.00996 0.01005 2.66812 R15 2.05541 0.00000 0.00000 -0.00111 -0.00111 2.05429 R16 2.05514 0.00001 0.00000 0.00051 0.00051 2.05565 R17 2.61961 0.00160 0.00000 -0.00877 -0.00867 2.61094 R18 2.04391 0.00009 0.00000 -0.00388 -0.00388 2.04003 R19 2.62766 0.00045 0.00000 -0.01270 -0.01248 2.61518 R20 2.04291 0.00002 0.00000 0.00150 0.00150 2.04441 R21 2.62238 0.00035 0.00000 0.01300 0.01314 2.63552 R22 2.68849 0.00038 0.00000 0.00643 0.00602 2.69452 R23 2.69099 0.00042 0.00000 -0.00555 -0.00600 2.68499 R24 2.07764 0.00004 0.00000 0.00368 0.00368 2.08131 R25 2.07329 0.00006 0.00000 -0.00042 -0.00042 2.07287 A1 2.09607 -0.00011 0.00000 0.01564 0.01373 2.10980 A2 2.02086 0.00014 0.00000 0.01051 0.00999 2.03085 A3 1.64790 0.00003 0.00000 -0.03181 -0.03175 1.61615 A4 2.07499 -0.00001 0.00000 0.00897 0.00787 2.08286 A5 1.72913 -0.00014 0.00000 -0.04904 -0.04851 1.68062 A6 1.73490 0.00010 0.00000 0.00394 0.00409 1.73899 A7 1.96670 0.00015 0.00000 0.00357 0.00356 1.97025 A8 1.88495 -0.00006 0.00000 0.00223 0.00228 1.88723 A9 1.92502 -0.00008 0.00000 -0.00130 -0.00135 1.92367 A10 1.90440 0.00006 0.00000 -0.00117 -0.00124 1.90316 A11 1.93745 -0.00009 0.00000 0.00035 0.00042 1.93787 A12 1.84010 0.00002 0.00000 -0.00416 -0.00416 1.83594 A13 1.96655 0.00015 0.00000 0.00182 0.00185 1.96840 A14 1.90377 0.00007 0.00000 0.00285 0.00281 1.90658 A15 1.93864 -0.00013 0.00000 -0.00284 -0.00281 1.93583 A16 1.88800 -0.00007 0.00000 -0.00383 -0.00390 1.88410 A17 1.92365 -0.00005 0.00000 -0.00009 -0.00004 1.92361 A18 1.83795 0.00003 0.00000 0.00211 0.00211 1.84006 A19 2.10309 -0.00012 0.00000 -0.00644 -0.00746 2.09563 A20 2.02335 0.00014 0.00000 -0.00307 -0.00286 2.02048 A21 1.63165 0.00005 0.00000 0.03117 0.03132 1.66297 A22 2.07745 -0.00006 0.00000 -0.00460 -0.00454 2.07290 A23 1.71362 -0.00008 0.00000 0.01936 0.01966 1.73328 A24 1.73956 0.00011 0.00000 -0.01735 -0.01752 1.72204 A25 2.06921 -0.00006 0.00000 -0.00681 -0.00668 2.06253 A26 2.09475 0.00006 0.00000 0.00404 0.00395 2.09869 A27 2.09169 0.00003 0.00000 0.00033 0.00027 2.09196 A28 2.06492 -0.00008 0.00000 0.01033 0.01076 2.07567 A29 2.09638 0.00007 0.00000 -0.00098 -0.00137 2.09501 A30 2.09194 0.00005 0.00000 -0.00279 -0.00319 2.08875 A31 1.87535 0.00014 0.00000 -0.03882 -0.03878 1.83657 A32 1.57256 -0.00025 0.00000 -0.04283 -0.04131 1.53125 A33 1.83808 -0.00022 0.00000 -0.02955 -0.02923 1.80885 A34 2.19961 0.00002 0.00000 0.03802 0.03538 2.23499 A35 1.90158 -0.00002 0.00000 0.01338 0.01114 1.91273 A36 2.00431 0.00020 0.00000 0.01884 0.01634 2.02065 A37 1.85940 0.00016 0.00000 0.04120 0.04074 1.90015 A38 1.55591 -0.00016 0.00000 -0.00152 -0.00162 1.55429 A39 1.83789 -0.00015 0.00000 -0.03084 -0.03028 1.80761 A40 2.21028 -0.00003 0.00000 -0.00419 -0.00436 2.20593 A41 1.90672 -0.00009 0.00000 -0.00650 -0.00635 1.90037 A42 2.00925 0.00022 0.00000 0.00326 0.00323 2.01248 A43 1.87579 0.00059 0.00000 0.00464 0.00227 1.87806 A44 1.91467 -0.00019 0.00000 -0.00095 -0.00042 1.91426 A45 1.91946 -0.00011 0.00000 -0.00816 -0.00753 1.91193 A46 1.91413 -0.00018 0.00000 0.00312 0.00365 1.91778 A47 1.91664 -0.00011 0.00000 0.00433 0.00497 1.92161 A48 1.92259 0.00001 0.00000 -0.00278 -0.00284 1.91975 A49 1.86705 -0.00027 0.00000 0.00128 -0.00097 1.86608 A50 1.86594 -0.00019 0.00000 0.00378 0.00137 1.86730 D1 -0.58763 -0.00005 0.00000 0.06098 0.06122 -0.52641 D2 1.51715 0.00007 0.00000 0.06326 0.06346 1.58061 D3 -2.76352 0.00002 0.00000 0.05888 0.05907 -2.70445 D4 3.00465 -0.00007 0.00000 -0.02271 -0.02278 2.98187 D5 -1.17375 0.00005 0.00000 -0.02043 -0.02054 -1.19429 D6 0.82876 0.00000 0.00000 -0.02482 -0.02493 0.80383 D7 1.21275 -0.00022 0.00000 -0.01282 -0.01275 1.20000 D8 -2.96565 -0.00010 0.00000 -0.01054 -0.01051 -2.97616 D9 -0.96314 -0.00015 0.00000 -0.01493 -0.01490 -0.97804 D10 0.61256 -0.00003 0.00000 -0.05533 -0.05563 0.55694 D11 -2.78977 0.00015 0.00000 -0.02776 -0.02800 -2.81777 D12 -2.99350 0.00004 0.00000 0.03139 0.03143 -2.96207 D13 -0.11264 0.00021 0.00000 0.05896 0.05906 -0.05359 D14 -1.14197 0.00006 0.00000 0.00857 0.00873 -1.13324 D15 1.73888 0.00023 0.00000 0.03614 0.03636 1.77524 D16 -1.13290 0.00019 0.00000 -0.00020 -0.00071 -1.13362 D17 1.10296 0.00015 0.00000 0.01393 0.01394 1.11691 D18 3.12493 0.00026 0.00000 0.01658 0.01638 3.14130 D19 0.98668 0.00006 0.00000 -0.00078 -0.00039 0.98629 D20 -3.06064 0.00002 0.00000 0.01335 0.01427 -3.04637 D21 -1.03867 0.00012 0.00000 0.01600 0.01670 -1.02197 D22 3.10705 0.00003 0.00000 -0.00451 -0.00461 3.10245 D23 -0.94027 -0.00001 0.00000 0.00963 0.01005 -0.93021 D24 1.08170 0.00010 0.00000 0.01227 0.01249 1.09418 D25 0.01975 -0.00002 0.00000 -0.04689 -0.04677 -0.02702 D26 2.11666 0.00004 0.00000 -0.04860 -0.04857 2.06809 D27 -2.14832 0.00004 0.00000 -0.04596 -0.04594 -2.19426 D28 -2.07385 -0.00007 0.00000 -0.05119 -0.05109 -2.12494 D29 0.02306 -0.00002 0.00000 -0.05289 -0.05289 -0.02982 D30 2.04127 -0.00002 0.00000 -0.05026 -0.05026 1.99101 D31 2.18882 -0.00008 0.00000 -0.04565 -0.04556 2.14326 D32 -1.99745 -0.00002 0.00000 -0.04736 -0.04735 -2.04481 D33 0.02075 -0.00002 0.00000 -0.04473 -0.04472 -0.02397 D34 0.55216 0.00013 0.00000 0.03131 0.03130 0.58346 D35 -3.01067 0.00003 0.00000 -0.00529 -0.00537 -3.01604 D36 -1.22141 0.00021 0.00000 -0.00939 -0.00958 -1.23098 D37 -1.55381 0.00000 0.00000 0.02919 0.02927 -1.52454 D38 1.16654 -0.00010 0.00000 -0.00740 -0.00739 1.15915 D39 2.95581 0.00008 0.00000 -0.01150 -0.01160 2.94421 D40 2.72846 0.00003 0.00000 0.02886 0.02894 2.75740 D41 -0.83438 -0.00007 0.00000 -0.00774 -0.00772 -0.84210 D42 0.95489 0.00011 0.00000 -0.01184 -0.01193 0.94296 D43 -0.59096 -0.00008 0.00000 -0.02356 -0.02344 -0.61441 D44 2.80091 -0.00018 0.00000 -0.01272 -0.01271 2.78820 D45 2.98470 -0.00003 0.00000 0.01381 0.01394 2.99864 D46 0.09339 -0.00013 0.00000 0.02465 0.02467 0.11806 D47 1.13648 -0.00010 0.00000 0.02382 0.02401 1.16049 D48 -1.75483 -0.00020 0.00000 0.03465 0.03474 -1.72009 D49 1.13020 -0.00021 0.00000 -0.00655 -0.00621 1.12398 D50 -1.10702 -0.00016 0.00000 -0.01038 -0.01035 -1.11737 D51 -3.12911 -0.00032 0.00000 -0.00974 -0.01000 -3.13911 D52 -0.99032 -0.00009 0.00000 -0.00947 -0.00930 -0.99962 D53 3.05565 -0.00003 0.00000 -0.01329 -0.01344 3.04221 D54 1.03357 -0.00020 0.00000 -0.01266 -0.01309 1.02048 D55 -3.11008 -0.00004 0.00000 -0.00547 -0.00520 -3.11529 D56 0.93588 0.00002 0.00000 -0.00929 -0.00934 0.92654 D57 -1.08620 -0.00014 0.00000 -0.00866 -0.00899 -1.09519 D58 -0.00771 0.00006 0.00000 0.03723 0.03718 0.02948 D59 -2.88924 -0.00011 0.00000 0.00946 0.00939 -2.87986 D60 2.88406 0.00017 0.00000 0.02696 0.02704 2.91110 D61 0.00252 -0.00001 0.00000 -0.00081 -0.00076 0.00176 D62 0.00313 0.00001 0.00000 0.00104 0.00111 0.00424 D63 1.77678 -0.00009 0.00000 0.03090 0.03058 1.80736 D64 -1.97403 0.00014 0.00000 0.01898 0.01882 -1.95521 D65 -1.80067 0.00021 0.00000 0.07117 0.07234 -1.72833 D66 -0.02702 0.00011 0.00000 0.10103 0.10182 0.07479 D67 2.50535 0.00035 0.00000 0.08910 0.09005 2.59541 D68 1.98617 -0.00019 0.00000 -0.04673 -0.04684 1.93933 D69 -2.52337 -0.00029 0.00000 -0.01686 -0.01736 -2.54073 D70 0.00901 -0.00006 0.00000 -0.02879 -0.02913 -0.02012 D71 1.92942 0.00016 0.00000 0.04455 0.04431 1.97374 D72 -0.07787 0.00012 0.00000 0.09813 0.09830 0.02043 D73 -2.65384 -0.00017 0.00000 -0.01331 -0.01276 -2.66659 D74 -1.92762 -0.00009 0.00000 -0.08107 -0.08095 -2.00858 D75 0.06353 -0.00003 0.00000 -0.05210 -0.05217 0.01136 D76 2.67328 0.00010 0.00000 -0.06489 -0.06495 2.60833 D77 0.11583 -0.00009 0.00000 -0.12907 -0.12896 -0.01313 D78 2.19596 -0.00007 0.00000 -0.12314 -0.12347 2.07249 D79 -1.97002 -0.00025 0.00000 -0.13242 -0.13202 -2.10204 D80 -0.11039 0.00005 0.00000 0.11167 0.11157 0.00118 D81 -2.19087 0.00004 0.00000 0.10835 0.10868 -2.08219 D82 1.97726 0.00021 0.00000 0.10705 0.10667 2.08394 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.192105 0.001800 NO RMS Displacement 0.037476 0.001200 NO Predicted change in Energy=-1.383077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149370 -1.385019 0.309800 2 6 0 2.098964 -0.783706 -0.702824 3 6 0 2.068738 0.774303 -0.711450 4 6 0 1.066047 1.347747 0.271691 5 6 0 0.815960 0.695110 1.469217 6 6 0 0.842712 -0.716521 1.477349 7 1 0 1.009150 -2.463182 0.260022 8 1 0 3.116575 -1.121373 -0.460130 9 1 0 3.062514 1.156988 -0.443311 10 1 0 0.916150 2.425472 0.220734 11 1 0 0.373401 1.232887 2.303897 12 1 0 0.418053 -1.258396 2.319577 13 6 0 -0.770338 -0.676673 -0.908474 14 6 0 -0.734003 0.704027 -0.872323 15 1 0 -0.451944 -1.330063 -1.706666 16 1 0 -0.433713 1.359530 -1.678893 17 1 0 1.892670 -1.187432 -1.703008 18 1 0 1.871088 1.157050 -1.721831 19 6 0 -2.496654 0.017512 0.370077 20 8 0 -1.829215 -1.133191 -0.143277 21 8 0 -1.797105 1.163338 -0.095205 22 1 0 -3.535081 0.038259 0.003627 23 1 0 -2.486376 -0.010956 1.466573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512850 0.000000 3 C 2.559465 1.558326 0.000000 4 C 2.734302 2.561190 1.516837 0.000000 5 C 2.404651 2.924168 2.516154 1.386560 0.000000 6 C 1.379891 2.517109 2.918310 2.400977 1.411908 7 H 1.088382 2.221577 3.542286 3.811372 3.387371 8 H 2.128896 1.099296 2.180530 3.291927 3.509248 9 H 3.269418 2.182217 1.098152 2.129201 2.986318 10 H 3.818660 3.542715 2.218960 1.089291 2.136094 11 H 3.381122 4.010560 3.489525 2.150073 1.087085 12 H 2.142443 3.490803 4.005465 3.377236 2.167402 13 C 2.381434 2.878653 3.194449 2.977142 3.170417 14 C 3.051004 3.204339 2.808234 2.227852 2.808073 15 H 2.575532 2.795235 3.431130 3.659080 3.974310 16 H 3.740802 3.458414 2.746033 2.460527 3.451627 17 H 2.154747 1.098144 2.205129 3.318114 3.842692 18 H 3.333245 2.203823 1.098377 2.158376 3.392562 19 C 3.906945 4.786729 4.752393 3.804214 3.555370 20 O 3.023353 3.983192 4.376687 3.835335 3.597190 21 O 3.916614 4.397674 3.933935 2.892449 3.081358 22 H 4.905461 5.737348 5.697006 4.791346 4.637992 23 H 4.055221 5.131157 5.109743 3.986669 3.376975 6 7 8 9 10 6 C 0.000000 7 H 2.135513 0.000000 8 H 3.014662 2.600060 0.000000 9 H 3.482311 4.220973 2.279064 0.000000 10 H 3.384758 4.889696 4.229131 2.580094 0.000000 11 H 2.168784 4.271128 4.550538 3.845028 2.460976 12 H 1.087802 2.458185 3.876541 4.523362 4.268972 13 C 2.880221 2.779132 3.937875 4.274277 3.707108 14 C 3.166220 3.788404 4.281231 3.847437 2.623195 15 H 3.491493 2.699373 3.785727 4.486971 4.437409 16 H 3.987620 4.522651 4.499423 3.713662 2.562605 17 H 3.382136 2.502326 1.745581 2.907177 4.208022 18 H 3.847412 4.216249 2.886925 1.747601 2.508857 19 C 3.593914 4.296116 5.787455 5.732744 4.179450 20 O 3.152656 3.160354 4.955943 5.409617 4.509281 21 O 3.602142 4.599228 5.431144 4.872075 3.009078 22 H 4.680451 5.193552 6.767891 6.706681 5.055628 23 H 3.403052 4.437102 6.028123 5.983471 4.366403 11 12 13 14 15 11 H 0.000000 12 H 2.491733 0.000000 13 C 3.908182 3.488694 0.000000 14 C 3.405057 3.920021 1.381651 0.000000 15 H 4.830583 4.119789 1.079539 2.216576 0.000000 16 H 4.065721 4.854566 2.202949 1.081856 2.689799 17 H 4.921526 4.284942 2.825557 3.341717 2.348952 18 H 4.295964 4.927340 3.316809 2.777300 3.403299 19 C 3.667971 3.731489 2.257598 2.263139 3.210866 20 O 4.054443 3.336396 1.383891 2.259728 2.092801 21 O 3.235989 4.074665 2.258604 1.394655 3.259342 22 H 4.689841 4.761534 2.997809 3.009414 3.781949 23 H 3.229022 3.274054 3.004798 3.008728 3.993545 16 17 18 19 20 16 H 0.000000 17 H 3.449588 0.000000 18 H 2.314076 2.344657 0.000000 19 C 3.202345 5.001574 4.975118 0.000000 20 O 3.243332 4.035856 4.629177 1.425877 0.000000 21 O 2.098904 4.661072 4.012679 1.420835 2.297257 22 H 3.767640 5.820258 5.784078 1.101384 2.074574 23 H 3.998201 5.532304 5.524279 1.096913 2.069514 21 22 23 21 O 0.000000 22 H 2.072711 0.000000 23 H 2.072007 1.800671 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 -1.155948 1.372950 0.285201 2 6 0 -2.110541 0.735476 -0.700240 3 6 0 -2.054158 -0.821671 -0.677981 4 6 0 -1.027103 -1.358271 0.300800 5 6 0 -0.769893 -0.677310 1.480920 6 6 0 -0.820339 0.733556 1.461060 7 1 0 -1.034717 2.452049 0.211564 8 1 0 -3.129899 1.061114 -0.448606 9 1 0 -3.037143 -1.215223 -0.386785 10 1 0 -0.859830 -2.434178 0.269218 11 1 0 -0.305684 -1.190560 2.319275 12 1 0 -0.392132 1.299445 2.285512 13 6 0 0.756701 0.671821 -0.948256 14 6 0 0.744228 -0.708268 -0.883769 15 1 0 0.415229 1.303445 -1.754391 16 1 0 0.442818 -1.384957 -1.672221 17 1 0 -1.926318 1.122096 -1.711430 18 1 0 -1.865458 -1.221603 -1.683405 19 6 0 2.513723 0.032531 0.317025 20 8 0 1.819232 1.161319 -0.208948 21 8 0 1.826621 -1.133970 -0.114180 22 1 0 3.546662 0.021526 -0.065026 23 1 0 2.519635 0.083166 1.412753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9333721 1.0029157 0.9346020 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 649.1635965241 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.015386 -0.003018 -0.009403 Ang= 2.10 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) = -500.490106950 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.001639237 0.000251607 -0.001739452 2 6 0.000482666 -0.000001125 -0.000298164 3 6 -0.000147990 0.000029876 0.000266514 4 6 0.000784827 -0.000243703 0.000807004 5 6 0.000633637 -0.000392358 -0.000104591 6 6 -0.000348717 0.000891474 0.001231106 7 1 0.000628586 -0.000218835 0.000252432 8 1 -0.000061603 0.000042661 -0.000034284 9 1 0.000116884 -0.000078656 0.000040588 10 1 0.000068069 -0.000126745 -0.000011075 11 1 -0.000055970 0.000000137 -0.000021447 12 1 -0.000039799 0.000022177 -0.000046432 13 6 0.000873929 -0.000683914 0.000323505 14 6 -0.000477283 0.001770908 -0.000374466 15 1 0.000276902 -0.000038533 -0.000315736 16 1 -0.000493465 -0.000298777 -0.000260850 17 1 -0.000019468 0.000029533 -0.000077768 18 1 0.000001453 0.000014506 -0.000037173 19 6 -0.000239019 -0.000520776 -0.000099321 20 8 -0.000887710 -0.000469790 0.001322953 21 8 0.000229286 -0.000070648 -0.000151275 22 1 0.000115889 -0.000070112 -0.000315229 23 1 0.000198131 0.000161094 -0.000356838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770908 RMS 0.000538329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135621 RMS 0.000252543 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04023 -0.00011 0.00076 0.00315 0.00406 Eigenvalues --- 0.01413 0.01423 0.01595 0.01603 0.02204 Eigenvalues --- 0.02380 0.02487 0.02555 0.02909 0.03077 Eigenvalues --- 0.03646 0.04065 0.04258 0.04574 0.04662 Eigenvalues --- 0.04767 0.05268 0.05601 0.05963 0.07100 Eigenvalues --- 0.07296 0.08332 0.08404 0.08517 0.08901 Eigenvalues --- 0.09918 0.10310 0.10521 0.11561 0.11751 Eigenvalues --- 0.11798 0.13087 0.14875 0.18370 0.18413 Eigenvalues --- 0.24464 0.25001 0.26625 0.27317 0.28652 Eigenvalues --- 0.32115 0.32288 0.32362 0.32687 0.32949 Eigenvalues --- 0.33240 0.33540 0.34752 0.35129 0.35354 Eigenvalues --- 0.35423 0.35628 0.36087 0.36128 0.36975 Eigenvalues --- 0.38517 0.41227 0.44331 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60845 -0.58030 0.14993 -0.14690 -0.13293 R17 D73 D43 D10 D44 1 0.12504 0.12503 -0.11049 0.10659 -0.10531 RFO step: Lambda0=1.779705388D-06 Lambda=-7.47371369D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06995366 RMS(Int)= 0.02276862 Iteration 2 RMS(Cart)= 0.03059881 RMS(Int)= 0.00310273 Iteration 3 RMS(Cart)= 0.00133211 RMS(Int)= 0.00286409 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00286409 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00286409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85887 0.00032 0.00000 0.00431 0.00532 2.86419 R2 2.60762 0.00107 0.00000 0.01106 0.01025 2.61786 R3 2.05674 0.00012 0.00000 0.00212 0.00212 2.05886 R4 4.50026 -0.00078 0.00000 -0.18123 -0.18151 4.31874 R5 2.94481 -0.00019 0.00000 -0.00263 -0.00018 2.94463 R6 2.07737 -0.00008 0.00000 -0.00161 -0.00161 2.07576 R7 2.07519 0.00006 0.00000 0.00181 0.00181 2.07700 R8 2.86641 -0.00010 0.00000 -0.00511 -0.00423 2.86217 R9 2.07521 0.00009 0.00000 0.00195 0.00195 2.07716 R10 2.07563 0.00004 0.00000 -0.00089 -0.00089 2.07474 R11 2.62022 -0.00012 0.00000 -0.00819 -0.00867 2.61155 R12 2.05846 -0.00013 0.00000 -0.00102 -0.00102 2.05744 R13 4.21003 0.00114 0.00000 0.16547 0.16512 4.37515 R14 2.66812 -0.00057 0.00000 -0.00049 -0.00183 2.66628 R15 2.05429 0.00001 0.00000 0.00026 0.00026 2.05456 R16 2.05565 -0.00003 0.00000 -0.00162 -0.00162 2.05402 R17 2.61094 0.00097 0.00000 0.00352 0.00306 2.61400 R18 2.04003 0.00034 0.00000 0.00548 0.00548 2.04552 R19 2.61518 0.00109 0.00000 0.01017 0.01013 2.62531 R20 2.04441 -0.00012 0.00000 -0.00092 -0.00092 2.04350 R21 2.63552 -0.00041 0.00000 -0.01227 -0.01183 2.62369 R22 2.69452 -0.00034 0.00000 -0.00822 -0.00878 2.68574 R23 2.68499 0.00032 0.00000 0.00254 0.00209 2.68708 R24 2.08131 -0.00001 0.00000 0.00923 0.00923 2.09055 R25 2.07287 -0.00036 0.00000 -0.00267 -0.00267 2.07019 A1 2.10980 -0.00005 0.00000 0.01023 0.00943 2.11923 A2 2.03085 -0.00009 0.00000 -0.01025 -0.00909 2.02176 A3 1.61615 0.00014 0.00000 0.02537 0.02411 1.64027 A4 2.08286 0.00003 0.00000 -0.01062 -0.01139 2.07147 A5 1.68062 0.00017 0.00000 0.00547 0.00613 1.68675 A6 1.73899 -0.00001 0.00000 -0.00096 -0.00068 1.73831 A7 1.97025 -0.00019 0.00000 -0.00426 -0.00498 1.96528 A8 1.88723 0.00012 0.00000 0.00900 0.00922 1.89645 A9 1.92367 0.00004 0.00000 -0.00740 -0.00720 1.91647 A10 1.90316 -0.00008 0.00000 0.00510 0.00510 1.90827 A11 1.93787 0.00015 0.00000 -0.00031 0.00004 1.93791 A12 1.83594 -0.00002 0.00000 -0.00143 -0.00151 1.83443 A13 1.96840 0.00015 0.00000 0.00203 0.00127 1.96967 A14 1.90658 -0.00010 0.00000 -0.00187 -0.00189 1.90469 A15 1.93583 -0.00006 0.00000 -0.00014 0.00031 1.93614 A16 1.88410 -0.00004 0.00000 -0.00475 -0.00451 1.87959 A17 1.92361 0.00000 0.00000 0.00412 0.00435 1.92796 A18 1.84006 0.00004 0.00000 0.00026 0.00015 1.84021 A19 2.09563 0.00010 0.00000 0.00645 0.00557 2.10120 A20 2.02048 -0.00007 0.00000 0.00550 0.00671 2.02720 A21 1.66297 -0.00008 0.00000 -0.00038 -0.00198 1.66099 A22 2.07290 -0.00007 0.00000 0.00417 0.00314 2.07604 A23 1.73328 0.00014 0.00000 -0.04771 -0.04632 1.68696 A24 1.72204 0.00001 0.00000 0.01442 0.01455 1.73659 A25 2.06253 0.00016 0.00000 0.00414 0.00483 2.06736 A26 2.09869 -0.00008 0.00000 0.00119 0.00081 2.09950 A27 2.09196 -0.00009 0.00000 -0.00114 -0.00164 2.09032 A28 2.07567 -0.00021 0.00000 -0.00693 -0.00658 2.06910 A29 2.09501 0.00008 0.00000 0.00022 0.00001 2.09502 A30 2.08875 0.00014 0.00000 0.00421 0.00394 2.09269 A31 1.83657 0.00025 0.00000 0.03856 0.03819 1.87477 A32 1.53125 -0.00024 0.00000 -0.00241 -0.00255 1.52871 A33 1.80885 0.00004 0.00000 -0.03833 -0.03469 1.77416 A34 2.23499 -0.00008 0.00000 -0.01232 -0.01158 2.22341 A35 1.91273 -0.00004 0.00000 -0.00692 -0.01105 1.90168 A36 2.02065 0.00010 0.00000 0.01836 0.02091 2.04156 A37 1.90015 -0.00056 0.00000 -0.03847 -0.03890 1.86124 A38 1.55429 0.00047 0.00000 0.01563 0.01586 1.57016 A39 1.80761 0.00043 0.00000 -0.03970 -0.03718 1.77043 A40 2.20593 -0.00006 0.00000 0.01525 0.01562 2.22155 A41 1.90037 -0.00013 0.00000 0.00328 -0.00266 1.89772 A42 2.01248 0.00001 0.00000 0.01827 0.02073 2.03321 A43 1.87806 0.00050 0.00000 -0.00098 -0.01636 1.86170 A44 1.91426 -0.00023 0.00000 0.00838 0.01188 1.92614 A45 1.91193 -0.00009 0.00000 0.00193 0.00608 1.91802 A46 1.91778 -0.00008 0.00000 0.00361 0.00666 1.92444 A47 1.92161 -0.00038 0.00000 -0.00877 -0.00414 1.91747 A48 1.91975 0.00027 0.00000 -0.00401 -0.00426 1.91549 A49 1.86608 -0.00043 0.00000 -0.00060 -0.02036 1.84572 A50 1.86730 0.00010 0.00000 0.00244 -0.01667 1.85063 D1 -0.52641 -0.00002 0.00000 0.04546 0.04565 -0.48076 D2 1.58061 -0.00017 0.00000 0.05535 0.05524 1.63585 D3 -2.70445 -0.00010 0.00000 0.05473 0.05469 -2.64976 D4 2.98187 0.00031 0.00000 0.07930 0.07953 3.06140 D5 -1.19429 0.00016 0.00000 0.08919 0.08912 -1.10518 D6 0.80383 0.00022 0.00000 0.08857 0.08858 0.89240 D7 1.20000 0.00026 0.00000 0.06885 0.06941 1.26941 D8 -2.97616 0.00012 0.00000 0.07873 0.07900 -2.89716 D9 -0.97804 0.00018 0.00000 0.07811 0.07846 -0.89958 D10 0.55694 0.00003 0.00000 0.00689 0.00685 0.56378 D11 -2.81777 0.00012 0.00000 -0.00461 -0.00495 -2.82272 D12 -2.96207 -0.00034 0.00000 -0.02768 -0.02733 -2.98939 D13 -0.05359 -0.00025 0.00000 -0.03919 -0.03913 -0.09271 D14 -1.13324 -0.00024 0.00000 -0.02826 -0.02743 -1.16067 D15 1.77524 -0.00015 0.00000 -0.03977 -0.03923 1.73601 D16 -1.13362 0.00003 0.00000 0.02865 0.02867 -1.10495 D17 1.11691 -0.00009 0.00000 0.02147 0.02253 1.13944 D18 3.14130 -0.00004 0.00000 0.03696 0.04112 -3.10076 D19 0.98629 0.00002 0.00000 0.04366 0.04318 1.02947 D20 -3.04637 -0.00010 0.00000 0.03648 0.03704 -3.00933 D21 -1.02197 -0.00005 0.00000 0.05197 0.05563 -0.96635 D22 3.10245 0.00009 0.00000 0.03384 0.03279 3.13523 D23 -0.93021 -0.00003 0.00000 0.02666 0.02665 -0.90357 D24 1.09418 0.00002 0.00000 0.04215 0.04524 1.13942 D25 -0.02702 0.00005 0.00000 -0.05623 -0.05622 -0.08325 D26 2.06809 0.00003 0.00000 -0.06220 -0.06240 2.00570 D27 -2.19426 -0.00002 0.00000 -0.06307 -0.06315 -2.25741 D28 -2.12494 0.00007 0.00000 -0.06837 -0.06817 -2.19311 D29 -0.02982 0.00006 0.00000 -0.07433 -0.07435 -0.10417 D30 1.99101 0.00001 0.00000 -0.07521 -0.07510 1.91591 D31 2.14326 0.00007 0.00000 -0.06946 -0.06938 2.07388 D32 -2.04481 0.00005 0.00000 -0.07543 -0.07555 -2.12036 D33 -0.02397 0.00000 0.00000 -0.07631 -0.07631 -0.10028 D34 0.58346 0.00008 0.00000 0.02554 0.02532 0.60878 D35 -3.01604 -0.00002 0.00000 0.06336 0.06311 -2.95293 D36 -1.23098 -0.00006 0.00000 0.08053 0.07990 -1.15109 D37 -1.52454 0.00013 0.00000 0.02985 0.02997 -1.49457 D38 1.15915 0.00004 0.00000 0.06767 0.06775 1.22690 D39 2.94421 -0.00001 0.00000 0.08484 0.08454 3.02875 D40 2.75740 0.00011 0.00000 0.03001 0.03001 2.78741 D41 -0.84210 0.00001 0.00000 0.06782 0.06780 -0.77430 D42 0.94296 -0.00003 0.00000 0.08499 0.08459 1.02755 D43 -0.61441 -0.00008 0.00000 0.02879 0.02896 -0.58544 D44 2.78820 -0.00005 0.00000 0.01108 0.01150 2.79970 D45 2.99864 0.00002 0.00000 -0.01052 -0.01080 2.98783 D46 0.11806 0.00005 0.00000 -0.02822 -0.02826 0.08979 D47 1.16049 -0.00006 0.00000 0.00036 -0.00070 1.15979 D48 -1.72009 -0.00002 0.00000 -0.01734 -0.01816 -1.73825 D49 1.12398 0.00012 0.00000 0.02108 0.02023 1.14422 D50 -1.11737 0.00013 0.00000 0.00752 0.00656 -1.11081 D51 -3.13911 -0.00005 0.00000 -0.01151 -0.01489 3.12918 D52 -0.99962 0.00001 0.00000 0.02451 0.02391 -0.97571 D53 3.04221 0.00001 0.00000 0.01095 0.01024 3.05245 D54 1.02048 -0.00017 0.00000 -0.00808 -0.01122 1.00926 D55 -3.11529 0.00004 0.00000 0.02928 0.02940 -3.08589 D56 0.92654 0.00004 0.00000 0.01572 0.01573 0.94227 D57 -1.09519 -0.00014 0.00000 -0.00331 -0.00573 -1.10092 D58 0.02948 0.00002 0.00000 -0.04412 -0.04420 -0.01473 D59 -2.87986 -0.00006 0.00000 -0.03212 -0.03189 -2.91174 D60 2.91110 -0.00001 0.00000 -0.02613 -0.02647 2.88463 D61 0.00176 -0.00009 0.00000 -0.01413 -0.01415 -0.01239 D62 0.00424 -0.00011 0.00000 -0.03520 -0.03530 -0.03106 D63 1.80736 0.00003 0.00000 -0.03834 -0.03890 1.76847 D64 -1.95521 -0.00026 0.00000 0.02932 0.02772 -1.92749 D65 -1.72833 0.00004 0.00000 -0.05930 -0.05885 -1.78718 D66 0.07479 0.00018 0.00000 -0.06245 -0.06244 0.01235 D67 2.59541 -0.00011 0.00000 0.00521 0.00418 2.59958 D68 1.93933 0.00004 0.00000 -0.06332 -0.06164 1.87769 D69 -2.54073 0.00018 0.00000 -0.06647 -0.06523 -2.60596 D70 -0.02012 -0.00011 0.00000 0.00120 0.00139 -0.01873 D71 1.97374 0.00047 0.00000 0.22600 0.22461 2.19835 D72 0.02043 0.00019 0.00000 0.20345 0.20217 0.22260 D73 -2.66659 0.00024 0.00000 0.20912 0.20932 -2.45727 D74 -2.00858 0.00046 0.00000 -0.14387 -0.14209 -2.15067 D75 0.01136 -0.00002 0.00000 -0.20609 -0.20453 -0.19317 D76 2.60833 -0.00029 0.00000 -0.14722 -0.14690 2.46143 D77 -0.01313 -0.00020 0.00000 -0.32714 -0.32524 -0.33836 D78 2.07249 -0.00013 0.00000 -0.31863 -0.32027 1.75222 D79 -2.10204 0.00001 0.00000 -0.31711 -0.31408 -2.41613 D80 0.00118 0.00014 0.00000 0.32779 0.32687 0.32806 D81 -2.08219 0.00016 0.00000 0.31622 0.31856 -1.76363 D82 2.08394 0.00012 0.00000 0.32454 0.32224 2.40618 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.605373 0.001800 NO RMS Displacement 0.092464 0.001200 NO Predicted change in Energy=-7.537010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141367 -1.359249 0.283646 2 6 0 2.069682 -0.765808 -0.757171 3 6 0 2.111139 0.790984 -0.704656 4 6 0 1.131540 1.372174 0.293647 5 6 0 0.862161 0.709242 1.475934 6 6 0 0.876057 -0.701625 1.473703 7 1 0 1.012091 -2.440307 0.243432 8 1 0 3.080850 -1.162300 -0.593118 9 1 0 3.119519 1.114764 -0.410479 10 1 0 0.982183 2.449656 0.247796 11 1 0 0.428368 1.243439 2.317666 12 1 0 0.464040 -1.248906 2.317604 13 6 0 -0.757884 -0.707522 -0.807712 14 6 0 -0.761782 0.675313 -0.842136 15 1 0 -0.477284 -1.384106 -1.604691 16 1 0 -0.494835 1.310605 -1.675507 17 1 0 1.782230 -1.119271 -1.757401 18 1 0 1.944935 1.221622 -1.700809 19 6 0 -2.549887 0.001182 0.336137 20 8 0 -1.746624 -1.140006 0.067144 21 8 0 -1.769799 1.139236 -0.007678 22 1 0 -3.474376 -0.027158 -0.270780 23 1 0 -2.806725 0.033753 1.400605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515665 0.000000 3 C 2.557479 1.558229 0.000000 4 C 2.731459 2.560331 1.514598 0.000000 5 C 2.403781 2.936092 2.514280 1.381972 0.000000 6 C 1.385314 2.530940 2.915228 2.399676 1.410937 7 H 1.089503 2.218930 3.542319 3.814682 3.385439 8 H 2.137544 1.098444 2.183597 3.318090 3.564580 9 H 3.242782 2.181492 1.099184 2.124645 2.969625 10 H 3.812399 3.540031 2.221013 1.088750 2.133488 11 H 3.379289 4.023134 3.488677 2.146550 1.087224 12 H 2.146610 3.502243 4.001017 3.378167 2.168237 13 C 2.285380 2.828618 3.238430 3.017954 3.137962 14 C 3.004797 3.178245 2.878534 2.315229 2.830511 15 H 2.487261 2.754563 3.498716 3.713365 3.958089 16 H 3.693719 3.425139 2.829074 2.554692 3.483484 17 H 2.152712 1.099102 2.205794 3.292035 3.826806 18 H 3.353308 2.203609 1.097904 2.159197 3.395089 19 C 3.934321 4.808743 4.840681 3.928654 3.666409 20 O 2.904382 3.922207 4.382548 3.827032 3.494305 21 O 3.847361 4.351154 3.958375 2.926230 3.051755 22 H 4.836005 5.614157 5.661765 4.846769 4.732742 23 H 4.333069 5.392091 5.402861 4.304260 3.731312 6 7 8 9 10 6 C 0.000000 7 H 2.134265 0.000000 8 H 3.056973 2.571553 0.000000 9 H 3.447105 4.184183 2.284704 0.000000 10 H 3.382999 4.890057 4.261193 2.604509 0.000000 11 H 2.167019 4.267688 4.614749 3.834271 2.458869 12 H 1.086942 2.453974 3.915035 4.481177 4.269887 13 C 2.806181 2.690772 3.871530 4.302647 3.756288 14 C 3.153028 3.745954 4.266691 3.929879 2.716185 15 H 3.431300 2.597952 3.705779 4.539547 4.501053 16 H 3.980696 4.474650 4.480217 3.834346 2.679200 17 H 3.381658 2.518250 1.744654 2.931459 4.171106 18 H 3.862500 4.249705 2.863628 1.748147 2.496401 19 C 3.677646 4.319391 5.824294 5.825776 4.298645 20 O 3.008162 3.054892 4.872468 5.384372 4.512726 21 O 3.547367 4.540385 5.400796 4.905943 3.058737 22 H 4.735440 5.120165 6.660588 6.693502 5.124886 23 H 3.756196 4.695037 6.330009 6.290389 4.639115 11 12 13 14 15 11 H 0.000000 12 H 2.492600 0.000000 13 C 3.870585 3.399087 0.000000 14 C 3.423971 3.897335 1.383269 0.000000 15 H 4.807191 4.035935 1.082441 2.214415 0.000000 16 H 4.099055 4.838954 2.212487 1.081371 2.695698 17 H 4.901175 4.284869 2.742923 3.245033 2.280102 18 H 4.295183 4.944108 3.438669 2.891728 3.558961 19 C 3.786775 3.817418 2.240965 2.245016 3.159353 20 O 3.933986 3.156496 1.389252 2.256565 2.113254 21 O 3.201565 4.012504 2.252674 1.388395 3.253966 22 H 4.852410 4.868626 2.851407 2.859734 3.550097 23 H 3.573538 3.630979 3.102241 3.102141 4.058130 16 17 18 19 20 16 H 0.000000 17 H 3.331070 0.000000 18 H 2.441523 2.347223 0.000000 19 C 3.159832 4.940198 5.083507 0.000000 20 O 3.257192 3.972683 4.725521 1.421230 0.000000 21 O 2.106313 4.558431 4.083225 1.421940 2.280587 22 H 3.555353 5.570877 5.742244 1.106269 2.082726 23 H 4.054337 5.688671 5.797247 1.095499 2.068729 21 22 23 21 O 0.000000 22 H 2.082134 0.000000 23 H 2.068954 1.800831 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 -1.098940 1.366793 0.274697 2 6 0 -2.069128 0.771038 -0.725828 3 6 0 -2.115347 -0.785180 -0.661587 4 6 0 -1.100683 -1.364527 0.302166 5 6 0 -0.783202 -0.695338 1.468887 6 6 0 -0.791002 0.715535 1.457969 7 1 0 -0.966576 2.446964 0.222488 8 1 0 -3.071506 1.173235 -0.525688 9 1 0 -3.113093 -1.102418 -0.326821 10 1 0 -0.957912 -2.442958 0.257660 11 1 0 -0.319744 -1.226167 2.296825 12 1 0 -0.344490 1.266265 2.281843 13 6 0 0.754128 0.699364 -0.884457 14 6 0 0.750654 -0.683665 -0.909967 15 1 0 0.446091 1.372153 -1.674486 16 1 0 0.449122 -1.323006 -1.728310 17 1 0 -1.818758 1.116797 -1.738641 18 1 0 -1.989407 -1.222911 -1.660549 19 6 0 2.585621 -0.010321 0.194388 20 8 0 1.777619 1.132831 -0.051034 21 8 0 1.787934 -1.146923 -0.111792 22 1 0 3.486235 0.009883 -0.447730 23 1 0 2.883005 -0.037306 1.248406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9605475 1.0038038 0.9312290 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 649.9691992556 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= 1.08D-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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.010216 -0.002988 0.008547 Ang= -1.56 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) = -500.490301609 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057827 0.000306934 0.001884629 2 6 -0.000611528 0.000423958 0.000355742 3 6 -0.000157417 -0.000591946 -0.000047139 4 6 -0.000352055 0.000574402 -0.000226425 5 6 -0.000183765 -0.000202346 0.000360387 6 6 0.002415962 -0.000982318 -0.001479903 7 1 0.000012791 0.000241634 -0.000194062 8 1 0.000010089 0.000109696 0.000530336 9 1 -0.000072368 -0.000051251 -0.000165272 10 1 0.000168269 0.000096342 -0.000149844 11 1 -0.000070847 0.000015727 -0.000186615 12 1 -0.000053759 0.000014214 -0.000123691 13 6 0.003043564 -0.000722648 -0.001541470 14 6 0.000955867 -0.001937726 -0.001482108 15 1 -0.001075943 0.000484239 0.000266472 16 1 0.000631336 0.000149857 0.000122834 17 1 0.000186097 0.000176789 0.000011456 18 1 -0.000271559 -0.000058393 0.000096800 19 6 0.000885809 0.000409213 0.000364386 20 8 -0.004305702 -0.000667337 0.000733425 21 8 -0.004632110 0.002298869 0.002722870 22 1 0.001615831 0.000020613 -0.000943252 23 1 0.001919265 -0.000108521 -0.000909557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632110 RMS 0.001196715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003491959 RMS 0.000615645 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04022 0.00060 0.00081 0.00318 0.00430 Eigenvalues --- 0.01413 0.01424 0.01595 0.01603 0.02204 Eigenvalues --- 0.02381 0.02487 0.02553 0.02926 0.03074 Eigenvalues --- 0.03645 0.04065 0.04258 0.04569 0.04664 Eigenvalues --- 0.04761 0.05266 0.05600 0.05962 0.07099 Eigenvalues --- 0.07296 0.08331 0.08402 0.08522 0.08895 Eigenvalues --- 0.09855 0.10310 0.10443 0.11552 0.11755 Eigenvalues --- 0.11799 0.13033 0.14821 0.18338 0.18354 Eigenvalues --- 0.24418 0.24963 0.25896 0.27227 0.28145 Eigenvalues --- 0.32028 0.32122 0.32174 0.32306 0.32589 Eigenvalues --- 0.33219 0.33538 0.34760 0.35104 0.35343 Eigenvalues --- 0.35421 0.35627 0.36064 0.36106 0.36963 Eigenvalues --- 0.38458 0.40902 0.44283 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60906 -0.57921 0.15194 -0.14683 -0.13022 D73 R17 D43 D10 D34 1 0.12448 0.12401 -0.11079 0.10704 0.10566 RFO step: Lambda0=5.451329308D-06 Lambda=-5.63245825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02699768 RMS(Int)= 0.00076529 Iteration 2 RMS(Cart)= 0.00095694 RMS(Int)= 0.00027842 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00027842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86419 -0.00069 0.00000 -0.00176 -0.00168 2.86251 R2 2.61786 -0.00172 0.00000 -0.00446 -0.00456 2.61330 R3 2.05886 -0.00023 0.00000 -0.00097 -0.00097 2.05789 R4 4.31874 0.00129 0.00000 0.04612 0.04610 4.36484 R5 2.94463 -0.00071 0.00000 -0.00226 -0.00206 2.94256 R6 2.07576 0.00005 0.00000 0.00044 0.00044 2.07620 R7 2.07700 -0.00012 0.00000 -0.00096 -0.00096 2.07604 R8 2.86217 -0.00041 0.00000 0.00040 0.00048 2.86265 R9 2.07716 -0.00012 0.00000 -0.00073 -0.00073 2.07642 R10 2.07474 -0.00007 0.00000 0.00027 0.00027 2.07501 R11 2.61155 0.00017 0.00000 0.00261 0.00258 2.61413 R12 2.05744 0.00008 0.00000 0.00018 0.00018 2.05762 R13 4.37515 -0.00018 0.00000 -0.03770 -0.03771 4.33744 R14 2.66628 0.00047 0.00000 0.00097 0.00083 2.66711 R15 2.05456 -0.00011 0.00000 -0.00020 -0.00020 2.05435 R16 2.05402 -0.00008 0.00000 0.00037 0.00037 2.05439 R17 2.61400 0.00068 0.00000 0.00069 0.00070 2.61470 R18 2.04552 -0.00078 0.00000 -0.00240 -0.00240 2.04312 R19 2.62531 0.00192 0.00000 0.00412 0.00407 2.62938 R20 2.04350 0.00015 0.00000 0.00022 0.00022 2.04372 R21 2.62369 0.00349 0.00000 0.00856 0.00865 2.63234 R22 2.68574 -0.00115 0.00000 0.00008 0.00000 2.68573 R23 2.68708 -0.00164 0.00000 -0.00135 -0.00136 2.68572 R24 2.09055 -0.00083 0.00000 -0.00479 -0.00479 2.08576 R25 2.07019 -0.00134 0.00000 -0.00221 -0.00221 2.06798 A1 2.11923 -0.00034 0.00000 -0.00796 -0.00801 2.11122 A2 2.02176 0.00012 0.00000 0.00031 0.00044 2.02220 A3 1.64027 -0.00047 0.00000 -0.00657 -0.00668 1.63359 A4 2.07147 0.00014 0.00000 0.00561 0.00552 2.07698 A5 1.68675 0.00067 0.00000 0.00830 0.00835 1.69510 A6 1.73831 -0.00002 0.00000 0.00283 0.00282 1.74112 A7 1.96528 0.00040 0.00000 0.00341 0.00323 1.96851 A8 1.89645 -0.00029 0.00000 -0.00725 -0.00718 1.88927 A9 1.91647 0.00005 0.00000 0.00459 0.00463 1.92110 A10 1.90827 -0.00009 0.00000 -0.00258 -0.00255 1.90572 A11 1.93791 -0.00026 0.00000 -0.00104 -0.00098 1.93693 A12 1.83443 0.00018 0.00000 0.00256 0.00254 1.83697 A13 1.96967 0.00008 0.00000 0.00010 -0.00008 1.96959 A14 1.90469 -0.00012 0.00000 0.00002 0.00005 1.90474 A15 1.93614 0.00006 0.00000 -0.00004 0.00002 1.93616 A16 1.87959 0.00002 0.00000 0.00296 0.00300 1.88259 A17 1.92796 -0.00010 0.00000 -0.00270 -0.00263 1.92533 A18 1.84021 0.00005 0.00000 -0.00022 -0.00024 1.83997 A19 2.10120 -0.00048 0.00000 -0.00198 -0.00202 2.09918 A20 2.02720 0.00004 0.00000 -0.00258 -0.00247 2.02473 A21 1.66099 -0.00029 0.00000 -0.00775 -0.00789 1.65310 A22 2.07604 0.00039 0.00000 0.00203 0.00193 2.07797 A23 1.68696 0.00049 0.00000 0.01707 0.01720 1.70416 A24 1.73659 -0.00013 0.00000 -0.00389 -0.00392 1.73267 A25 2.06736 -0.00023 0.00000 -0.00011 -0.00007 2.06729 A26 2.09950 0.00002 0.00000 -0.00115 -0.00117 2.09833 A27 2.09032 0.00022 0.00000 0.00056 0.00052 2.09085 A28 2.06910 0.00040 0.00000 0.00154 0.00151 2.07061 A29 2.09502 -0.00026 0.00000 0.00000 0.00000 2.09502 A30 2.09269 -0.00020 0.00000 -0.00247 -0.00246 2.09022 A31 1.87477 -0.00044 0.00000 -0.01065 -0.01066 1.86410 A32 1.52871 0.00042 0.00000 0.00943 0.00936 1.53807 A33 1.77416 0.00097 0.00000 0.02247 0.02278 1.79694 A34 2.22341 0.00006 0.00000 -0.00188 -0.00177 2.22164 A35 1.90168 -0.00042 0.00000 0.00163 0.00116 1.90284 A36 2.04156 -0.00007 0.00000 -0.01015 -0.01005 2.03151 A37 1.86124 0.00023 0.00000 0.01094 0.01086 1.87211 A38 1.57016 -0.00051 0.00000 -0.01389 -0.01389 1.55627 A39 1.77043 0.00016 0.00000 0.01368 0.01382 1.78425 A40 2.22155 0.00000 0.00000 -0.00528 -0.00517 2.21638 A41 1.89772 0.00030 0.00000 0.00665 0.00608 1.90380 A42 2.03321 -0.00023 0.00000 -0.00659 -0.00629 2.02692 A43 1.86170 0.00272 0.00000 0.01631 0.01491 1.87661 A44 1.92614 -0.00108 0.00000 -0.01023 -0.00987 1.91627 A45 1.91802 -0.00119 0.00000 -0.00601 -0.00562 1.91240 A46 1.92444 -0.00116 0.00000 -0.00799 -0.00776 1.91668 A47 1.91747 -0.00101 0.00000 -0.00497 -0.00444 1.91302 A48 1.91549 0.00169 0.00000 0.01269 0.01266 1.92815 A49 1.84572 -0.00073 0.00000 0.01092 0.00894 1.85465 A50 1.85063 -0.00177 0.00000 0.00495 0.00318 1.85381 D1 -0.48076 -0.00025 0.00000 -0.02833 -0.02831 -0.50907 D2 1.63585 -0.00032 0.00000 -0.03439 -0.03439 1.60146 D3 -2.64976 -0.00023 0.00000 -0.03287 -0.03286 -2.68262 D4 3.06140 -0.00006 0.00000 -0.02422 -0.02422 3.03718 D5 -1.10518 -0.00013 0.00000 -0.03028 -0.03030 -1.13548 D6 0.89240 -0.00004 0.00000 -0.02877 -0.02877 0.86363 D7 1.26941 0.00018 0.00000 -0.02410 -0.02405 1.24536 D8 -2.89716 0.00011 0.00000 -0.03016 -0.03014 -2.92730 D9 -0.89958 0.00020 0.00000 -0.02864 -0.02861 -0.92819 D10 0.56378 0.00032 0.00000 0.01038 0.01034 0.57412 D11 -2.82272 0.00001 0.00000 0.00578 0.00571 -2.81702 D12 -2.98939 0.00011 0.00000 0.00487 0.00487 -2.98452 D13 -0.09271 -0.00020 0.00000 0.00027 0.00024 -0.09247 D14 -1.16067 0.00053 0.00000 0.01462 0.01472 -1.14595 D15 1.73601 0.00022 0.00000 0.01002 0.01009 1.74610 D16 -1.10495 0.00000 0.00000 -0.00637 -0.00638 -1.11133 D17 1.13944 0.00012 0.00000 -0.00700 -0.00696 1.13247 D18 -3.10076 0.00020 0.00000 -0.01409 -0.01360 -3.11436 D19 1.02947 -0.00033 0.00000 -0.01439 -0.01449 1.01498 D20 -3.00933 -0.00021 0.00000 -0.01501 -0.01507 -3.02440 D21 -0.96635 -0.00013 0.00000 -0.02211 -0.02171 -0.98805 D22 3.13523 -0.00002 0.00000 -0.00567 -0.00578 3.12945 D23 -0.90357 0.00011 0.00000 -0.00630 -0.00637 -0.90993 D24 1.13942 0.00018 0.00000 -0.01339 -0.01301 1.12642 D25 -0.08325 -0.00003 0.00000 0.02853 0.02856 -0.05469 D26 2.00570 -0.00004 0.00000 0.03233 0.03232 2.03802 D27 -2.25741 -0.00001 0.00000 0.03205 0.03207 -2.22534 D28 -2.19311 0.00014 0.00000 0.03726 0.03730 -2.15581 D29 -0.10417 0.00014 0.00000 0.04106 0.04106 -0.06311 D30 1.91591 0.00017 0.00000 0.04078 0.04081 1.95672 D31 2.07388 0.00013 0.00000 0.03627 0.03628 2.11017 D32 -2.12036 0.00012 0.00000 0.04008 0.04005 -2.08031 D33 -0.10028 0.00015 0.00000 0.03980 0.03980 -0.06048 D34 0.60878 -0.00002 0.00000 -0.01598 -0.01598 0.59280 D35 -2.95293 -0.00004 0.00000 -0.02189 -0.02191 -2.97484 D36 -1.15109 -0.00032 0.00000 -0.03091 -0.03096 -1.18205 D37 -1.49457 0.00006 0.00000 -0.01807 -0.01803 -1.51261 D38 1.22690 0.00005 0.00000 -0.02398 -0.02396 1.20294 D39 3.02875 -0.00024 0.00000 -0.03300 -0.03302 2.99573 D40 2.78741 0.00004 0.00000 -0.01805 -0.01804 2.76937 D41 -0.77430 0.00002 0.00000 -0.02396 -0.02397 -0.79827 D42 1.02755 -0.00026 0.00000 -0.03298 -0.03302 0.99452 D43 -0.58544 0.00011 0.00000 -0.00311 -0.00309 -0.58853 D44 2.79970 0.00006 0.00000 0.00005 0.00007 2.79978 D45 2.98783 0.00022 0.00000 0.00409 0.00409 2.99193 D46 0.08979 0.00017 0.00000 0.00725 0.00726 0.09705 D47 1.15979 -0.00003 0.00000 -0.00217 -0.00227 1.15752 D48 -1.73825 -0.00009 0.00000 0.00099 0.00089 -1.73736 D49 1.14422 -0.00016 0.00000 -0.00167 -0.00179 1.14242 D50 -1.11081 -0.00002 0.00000 0.00669 0.00654 -1.10428 D51 3.12918 0.00032 0.00000 0.01520 0.01485 -3.13915 D52 -0.97571 0.00030 0.00000 -0.00118 -0.00122 -0.97692 D53 3.05245 0.00044 0.00000 0.00718 0.00712 3.05956 D54 1.00926 0.00078 0.00000 0.01568 0.01543 1.02469 D55 -3.08589 -0.00021 0.00000 -0.00690 -0.00688 -3.09277 D56 0.94227 -0.00006 0.00000 0.00146 0.00145 0.94372 D57 -1.10092 0.00027 0.00000 0.00997 0.00976 -1.09116 D58 -0.01473 -0.00025 0.00000 0.00527 0.00523 -0.00949 D59 -2.91174 0.00007 0.00000 0.00951 0.00950 -2.90224 D60 2.88463 -0.00022 0.00000 0.00188 0.00184 2.88647 D61 -0.01239 0.00009 0.00000 0.00612 0.00611 -0.00628 D62 -0.03106 0.00015 0.00000 0.00870 0.00868 -0.02239 D63 1.76847 -0.00035 0.00000 -0.00326 -0.00332 1.76515 D64 -1.92749 -0.00027 0.00000 -0.01478 -0.01497 -1.94246 D65 -1.78718 -0.00007 0.00000 0.00583 0.00585 -1.78133 D66 0.01235 -0.00056 0.00000 -0.00613 -0.00614 0.00621 D67 2.59958 -0.00049 0.00000 -0.01765 -0.01779 2.58179 D68 1.87769 0.00086 0.00000 0.03023 0.03032 1.90801 D69 -2.60596 0.00037 0.00000 0.01827 0.01832 -2.58764 D70 -0.01873 0.00045 0.00000 0.00676 0.00667 -0.01206 D71 2.19835 -0.00093 0.00000 -0.06813 -0.06805 2.13030 D72 0.22260 -0.00073 0.00000 -0.06718 -0.06715 0.15545 D73 -2.45727 0.00004 0.00000 -0.04799 -0.04803 -2.50530 D74 -2.15067 -0.00040 0.00000 0.03608 0.03604 -2.11463 D75 -0.19317 0.00004 0.00000 0.05677 0.05681 -0.13636 D76 2.46143 0.00017 0.00000 0.04653 0.04642 2.50785 D77 -0.33836 0.00001 0.00000 0.09968 0.10006 -0.23830 D78 1.75222 -0.00036 0.00000 0.09414 0.09405 1.84627 D79 -2.41613 0.00028 0.00000 0.09942 0.09982 -2.31631 D80 0.32806 0.00003 0.00000 -0.09705 -0.09713 0.23093 D81 -1.76363 0.00035 0.00000 -0.09004 -0.08976 -1.85339 D82 2.40618 -0.00036 0.00000 -0.09748 -0.09764 2.30853 Item Value Threshold Converged? Maximum Force 0.003492 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.152219 0.001800 NO RMS Displacement 0.026975 0.001200 NO Predicted change in Energy=-3.096746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144199 -1.367490 0.292424 2 6 0 2.077603 -0.769562 -0.739946 3 6 0 2.092799 0.787203 -0.709465 4 6 0 1.115589 1.365476 0.293247 5 6 0 0.859778 0.702295 1.479996 6 6 0 0.880655 -0.708926 1.479543 7 1 0 1.017106 -2.448150 0.248644 8 1 0 3.091747 -1.144498 -0.544943 9 1 0 3.099649 1.132268 -0.436454 10 1 0 0.964791 2.442809 0.246305 11 1 0 0.428156 1.235914 2.323071 12 1 0 0.470152 -1.254966 2.325234 13 6 0 -0.760667 -0.703353 -0.832509 14 6 0 -0.753942 0.680176 -0.848461 15 1 0 -0.475757 -1.369085 -1.635354 16 1 0 -0.466509 1.320033 -1.671616 17 1 0 1.819815 -1.140836 -1.741249 18 1 0 1.903253 1.201029 -1.708731 19 6 0 -2.545399 0.009835 0.337807 20 8 0 -1.784429 -1.142363 0.001272 21 8 0 -1.784028 1.149914 -0.036894 22 1 0 -3.501421 0.000555 -0.213706 23 1 0 -2.726175 0.027436 1.416959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514777 0.000000 3 C 2.558579 1.557138 0.000000 4 C 2.733116 2.559560 1.514850 0.000000 5 C 2.403171 2.928754 2.514218 1.383337 0.000000 6 C 1.382900 2.522398 2.915382 2.401174 1.411375 7 H 1.088988 2.218022 3.541553 3.815158 3.386189 8 H 2.131632 1.098677 2.180925 3.302686 3.534502 9 H 3.256354 2.180285 1.098796 2.126816 2.979040 10 H 3.814799 3.539826 2.219669 1.088847 2.135980 11 H 3.378455 4.015555 3.488360 2.146983 1.087117 12 H 2.144602 3.494974 4.001605 3.378207 2.167281 13 C 2.309776 2.840551 3.221671 3.011265 3.154262 14 C 3.016205 3.182949 2.852142 2.295273 2.833071 15 H 2.518052 2.771431 3.479127 3.705362 3.972363 16 H 3.697920 3.421538 2.785624 2.523051 3.474665 17 H 2.154914 1.098593 2.203732 3.304044 3.833434 18 H 3.343363 2.202765 1.098049 2.157631 3.391984 19 C 3.938555 4.810525 4.818087 3.904175 3.657776 20 O 2.951663 3.950149 4.388767 3.845076 3.547001 21 O 3.875602 4.369309 3.951417 2.926301 3.080752 22 H 4.869240 5.656458 5.670969 4.841156 4.730869 23 H 4.264996 5.325760 5.321789 4.220454 3.649448 6 7 8 9 10 6 C 0.000000 7 H 2.135095 0.000000 8 H 3.029389 2.575544 0.000000 9 H 3.461932 4.198302 2.279363 0.000000 10 H 3.385467 4.891239 4.244854 2.596401 0.000000 11 H 2.167648 4.268774 4.581112 3.842212 2.461205 12 H 1.087136 2.456638 3.888815 4.498896 4.270849 13 C 2.835411 2.715453 3.888238 4.292832 3.746916 14 C 3.165614 3.758546 4.267421 3.901834 2.694333 15 H 3.460960 2.634856 3.737180 4.525224 4.488469 16 H 3.982628 4.481931 4.472638 3.778673 2.643420 17 H 3.382613 2.512586 1.746131 2.916756 4.186161 18 H 3.854702 4.234747 2.875486 1.747793 2.498979 19 C 3.682122 4.329096 5.821438 5.807401 4.271904 20 O 3.078283 3.100785 4.906674 5.405532 4.524567 21 O 3.585444 4.568801 5.412543 4.900027 3.050866 22 H 4.751110 5.160136 6.700054 6.701083 5.111092 23 H 3.681761 4.637416 6.250656 6.212569 4.563736 11 12 13 14 15 11 H 0.000000 12 H 2.491235 0.000000 13 C 3.889954 3.433735 0.000000 14 C 3.429988 3.913505 1.383637 0.000000 15 H 4.824127 4.073576 1.081172 2.212704 0.000000 16 H 4.094512 4.845902 2.210140 1.081489 2.689378 17 H 4.909618 4.286129 2.770575 3.276794 2.309320 18 H 4.293315 4.935440 3.389824 2.841133 3.502935 19 C 3.779758 3.826635 2.250232 2.250756 3.174618 20 O 3.992804 3.239848 1.391406 2.259557 2.107741 21 O 3.235830 4.055173 2.261608 1.392972 3.257607 22 H 4.837657 4.878109 2.896573 2.900592 3.612705 23 H 3.497322 3.561745 3.075285 3.073743 4.041196 16 17 18 19 20 16 H 0.000000 17 H 3.359762 0.000000 18 H 2.373038 2.343577 0.000000 19 C 3.174300 4.970071 5.039619 0.000000 20 O 3.255590 4.003368 4.691972 1.421229 0.000000 21 O 2.106445 4.597830 4.048912 1.421220 2.292596 22 H 3.616242 5.652584 5.734695 1.103735 2.073774 23 H 4.039331 5.657310 5.707789 1.094330 2.063851 21 22 23 21 O 0.000000 22 H 2.074060 0.000000 23 H 2.064289 1.805768 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 -1.118034 1.368779 0.274270 2 6 0 -2.078186 0.758718 -0.725972 3 6 0 -2.089665 -0.797670 -0.679020 4 6 0 -1.084360 -1.363984 0.302519 5 6 0 -0.797451 -0.688134 1.474924 6 6 0 -0.820942 0.722972 1.460475 7 1 0 -0.994182 2.449124 0.215880 8 1 0 -3.087315 1.134067 -0.507200 9 1 0 -3.088042 -1.141461 -0.375041 10 1 0 -0.932909 -2.441508 0.262595 11 1 0 -0.341973 -1.212306 2.311348 12 1 0 -0.388499 1.278393 2.288948 13 6 0 0.756614 0.695997 -0.895399 14 6 0 0.752014 -0.687632 -0.896880 15 1 0 0.448647 1.352922 -1.696984 16 1 0 0.443384 -1.336438 -1.705222 17 1 0 -1.848534 1.119993 -1.737727 18 1 0 -1.926723 -1.221537 -1.678770 19 6 0 2.573966 -0.002223 0.232991 20 8 0 1.801958 1.145232 -0.094491 21 8 0 1.804752 -1.147316 -0.108970 22 1 0 3.514546 0.002835 -0.344516 23 1 0 2.784187 -0.008350 1.306922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9486667 0.9991577 0.9281233 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 648.9726149777 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003009 0.002960 -0.002439 Ang= 0.56 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) = -500.490533077 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.000058408 0.000141217 -0.000104589 2 6 -0.000027019 -0.000143303 0.000053117 3 6 -0.000005332 0.000111557 -0.000001284 4 6 -0.000079432 -0.000159043 0.000048115 5 6 0.000024070 0.000047868 -0.000139695 6 6 0.000068921 -0.000050147 -0.000016567 7 1 -0.000087821 0.000022719 0.000017239 8 1 0.000006731 0.000011730 0.000056983 9 1 -0.000005618 0.000071579 -0.000089125 10 1 -0.000020760 -0.000000029 0.000053140 11 1 -0.000024739 -0.000007532 0.000002918 12 1 -0.000002394 -0.000016595 0.000024356 13 6 -0.000273757 0.000534857 0.000278493 14 6 -0.000216687 -0.000203276 -0.000235997 15 1 -0.000100800 -0.000048075 0.000035449 16 1 0.000107885 0.000024561 0.000089810 17 1 0.000092902 -0.000081042 0.000003110 18 1 -0.000084429 -0.000007956 0.000001639 19 6 -0.000299409 0.000208985 -0.000293311 20 8 0.000702514 -0.000028994 0.000084262 21 8 0.000550935 -0.000413537 0.000218254 22 1 -0.000218794 0.000044159 0.000024873 23 1 -0.000048559 -0.000059701 -0.000111190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702514 RMS 0.000175088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370280 RMS 0.000080575 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 --- -0.04023 0.00027 0.00215 0.00321 0.00421 Eigenvalues --- 0.01413 0.01424 0.01595 0.01603 0.02204 Eigenvalues --- 0.02381 0.02487 0.02555 0.02922 0.03079 Eigenvalues --- 0.03646 0.04065 0.04259 0.04574 0.04668 Eigenvalues --- 0.04767 0.05270 0.05604 0.05970 0.07100 Eigenvalues --- 0.07296 0.08332 0.08406 0.08528 0.08900 Eigenvalues --- 0.09892 0.10311 0.10479 0.11556 0.11753 Eigenvalues --- 0.11799 0.13061 0.14849 0.18356 0.18386 Eigenvalues --- 0.24452 0.24986 0.26179 0.27284 0.28380 Eigenvalues --- 0.32114 0.32244 0.32322 0.32405 0.32624 Eigenvalues --- 0.33222 0.33539 0.34763 0.35114 0.35347 Eigenvalues --- 0.35423 0.35628 0.36073 0.36113 0.36972 Eigenvalues --- 0.38487 0.41022 0.44309 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60929 -0.57916 0.15137 -0.14656 -0.13031 R17 D73 D43 D10 D44 1 0.12446 0.12401 -0.11078 0.10678 -0.10546 RFO step: Lambda0=7.912422592D-10 Lambda=-1.04871350D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03409303 RMS(Int)= 0.00075198 Iteration 2 RMS(Cart)= 0.00094438 RMS(Int)= 0.00019493 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00019493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86251 -0.00007 0.00000 0.00061 0.00063 2.86314 R2 2.61330 -0.00009 0.00000 0.00009 0.00011 2.61341 R3 2.05789 -0.00001 0.00000 -0.00005 -0.00005 2.05784 R4 4.36484 -0.00004 0.00000 -0.01413 -0.01414 4.35071 R5 2.94256 0.00010 0.00000 0.00126 0.00129 2.94386 R6 2.07620 0.00001 0.00000 0.00017 0.00017 2.07637 R7 2.07604 0.00000 0.00000 -0.00081 -0.00081 2.07523 R8 2.86265 -0.00004 0.00000 -0.00073 -0.00072 2.86193 R9 2.07642 0.00000 0.00000 -0.00016 -0.00016 2.07626 R10 2.07501 0.00001 0.00000 0.00094 0.00094 2.07596 R11 2.61413 -0.00014 0.00000 -0.00076 -0.00076 2.61337 R12 2.05762 0.00000 0.00000 0.00021 0.00021 2.05783 R13 4.33744 -0.00015 0.00000 0.00665 0.00662 4.34406 R14 2.66711 -0.00005 0.00000 0.00012 0.00014 2.66725 R15 2.05435 0.00001 0.00000 -0.00003 -0.00003 2.05432 R16 2.05439 0.00003 0.00000 0.00006 0.00006 2.05445 R17 2.61470 -0.00037 0.00000 -0.00157 -0.00176 2.61293 R18 2.04312 -0.00002 0.00000 0.00001 0.00001 2.04313 R19 2.62938 -0.00033 0.00000 0.00106 0.00105 2.63043 R20 2.04372 -0.00002 0.00000 0.00012 0.00012 2.04384 R21 2.63234 -0.00028 0.00000 -0.00426 -0.00434 2.62799 R22 2.68573 0.00011 0.00000 -0.00091 -0.00077 2.68497 R23 2.68572 -0.00009 0.00000 0.00050 0.00059 2.68630 R24 2.08576 0.00018 0.00000 0.00175 0.00175 2.08751 R25 2.06798 -0.00010 0.00000 -0.00016 -0.00016 2.06783 A1 2.11122 0.00005 0.00000 -0.00814 -0.00848 2.10273 A2 2.02220 -0.00001 0.00000 0.00279 0.00305 2.02525 A3 1.63359 0.00000 0.00000 0.01521 0.01502 1.64861 A4 2.07698 -0.00004 0.00000 0.00018 0.00019 2.07717 A5 1.69510 0.00000 0.00000 0.00231 0.00248 1.69758 A6 1.74112 0.00001 0.00000 -0.00493 -0.00488 1.73624 A7 1.96851 -0.00004 0.00000 0.00209 0.00099 1.96950 A8 1.88927 0.00002 0.00000 -0.00655 -0.00623 1.88304 A9 1.92110 -0.00001 0.00000 0.00360 0.00397 1.92507 A10 1.90572 0.00003 0.00000 -0.00152 -0.00118 1.90454 A11 1.93693 0.00003 0.00000 -0.00032 -0.00002 1.93691 A12 1.83697 -0.00002 0.00000 0.00246 0.00230 1.83927 A13 1.96959 -0.00006 0.00000 -0.00013 -0.00123 1.96836 A14 1.90474 0.00005 0.00000 0.00145 0.00179 1.90653 A15 1.93616 0.00002 0.00000 -0.00001 0.00028 1.93644 A16 1.88259 0.00000 0.00000 0.00672 0.00705 1.88963 A17 1.92533 0.00001 0.00000 -0.00510 -0.00475 1.92057 A18 1.83997 -0.00002 0.00000 -0.00280 -0.00296 1.83701 A19 2.09918 0.00005 0.00000 0.01118 0.01082 2.11000 A20 2.02473 0.00000 0.00000 -0.00153 -0.00130 2.02343 A21 1.65310 -0.00003 0.00000 -0.01226 -0.01244 1.64065 A22 2.07797 -0.00004 0.00000 -0.00246 -0.00248 2.07549 A23 1.70416 0.00001 0.00000 -0.00713 -0.00695 1.69721 A24 1.73267 0.00000 0.00000 0.00283 0.00289 1.73556 A25 2.06729 0.00001 0.00000 0.00215 0.00192 2.06921 A26 2.09833 0.00000 0.00000 -0.00254 -0.00244 2.09589 A27 2.09085 -0.00002 0.00000 -0.00079 -0.00068 2.09017 A28 2.07061 -0.00003 0.00000 -0.00195 -0.00217 2.06844 A29 2.09502 0.00001 0.00000 0.00268 0.00278 2.09781 A30 2.09022 0.00001 0.00000 0.00039 0.00050 2.09072 A31 1.86410 0.00000 0.00000 0.00563 0.00531 1.86941 A32 1.53807 0.00000 0.00000 0.00771 0.00781 1.54588 A33 1.79694 -0.00008 0.00000 -0.01344 -0.01321 1.78373 A34 2.22164 0.00003 0.00000 0.00129 0.00120 2.22284 A35 1.90284 0.00011 0.00000 -0.00032 -0.00032 1.90252 A36 2.03151 -0.00011 0.00000 -0.00198 -0.00189 2.02962 A37 1.87211 0.00005 0.00000 -0.00409 -0.00439 1.86771 A38 1.55627 -0.00008 0.00000 -0.01170 -0.01157 1.54470 A39 1.78425 -0.00008 0.00000 0.00185 0.00210 1.78635 A40 2.21638 0.00009 0.00000 0.00427 0.00416 2.22054 A41 1.90380 -0.00006 0.00000 -0.00128 -0.00136 1.90244 A42 2.02692 0.00003 0.00000 0.00550 0.00555 2.03246 A43 1.87661 -0.00029 0.00000 -0.00418 -0.00433 1.87227 A44 1.91627 0.00024 0.00000 0.00327 0.00333 1.91959 A45 1.91240 -0.00005 0.00000 0.00121 0.00123 1.91363 A46 1.91668 0.00015 0.00000 0.00361 0.00365 1.92033 A47 1.91302 0.00006 0.00000 -0.00112 -0.00107 1.91195 A48 1.92815 -0.00010 0.00000 -0.00282 -0.00282 1.92533 A49 1.85465 0.00003 0.00000 -0.00245 -0.00277 1.85189 A50 1.85381 0.00016 0.00000 -0.00162 -0.00213 1.85168 D1 -0.50907 -0.00005 0.00000 -0.06397 -0.06397 -0.57304 D2 1.60146 -0.00003 0.00000 -0.06905 -0.06909 1.53237 D3 -2.68262 -0.00005 0.00000 -0.06783 -0.06771 -2.75033 D4 3.03718 -0.00004 0.00000 -0.05050 -0.05055 2.98663 D5 -1.13548 -0.00002 0.00000 -0.05558 -0.05567 -1.19115 D6 0.86363 -0.00004 0.00000 -0.05436 -0.05429 0.80934 D7 1.24536 -0.00005 0.00000 -0.05321 -0.05333 1.19203 D8 -2.92730 -0.00003 0.00000 -0.05830 -0.05845 -2.98575 D9 -0.92819 -0.00005 0.00000 -0.05708 -0.05708 -0.98527 D10 0.57412 0.00004 0.00000 0.00925 0.00907 0.58319 D11 -2.81702 0.00001 0.00000 0.01431 0.01417 -2.80285 D12 -2.98452 0.00004 0.00000 -0.00413 -0.00419 -2.98871 D13 -0.09247 0.00001 0.00000 0.00093 0.00092 -0.09156 D14 -1.14595 0.00003 0.00000 -0.00848 -0.00838 -1.15433 D15 1.74610 0.00001 0.00000 -0.00341 -0.00327 1.74282 D16 -1.11133 -0.00002 0.00000 -0.02347 -0.02320 -1.13453 D17 1.13247 0.00001 0.00000 -0.01820 -0.01795 1.11453 D18 -3.11436 -0.00011 0.00000 -0.01944 -0.01911 -3.13347 D19 1.01498 0.00003 0.00000 -0.02859 -0.02858 0.98640 D20 -3.02440 0.00006 0.00000 -0.02331 -0.02333 -3.04773 D21 -0.98805 -0.00006 0.00000 -0.02455 -0.02449 -1.01254 D22 3.12945 -0.00001 0.00000 -0.02899 -0.02893 3.10052 D23 -0.90993 0.00002 0.00000 -0.02371 -0.02368 -0.93361 D24 1.12642 -0.00010 0.00000 -0.02495 -0.02483 1.10158 D25 -0.05469 0.00004 0.00000 0.08529 0.08527 0.03058 D26 2.03802 0.00004 0.00000 0.09467 0.09460 2.13262 D27 -2.22534 0.00006 0.00000 0.09213 0.09224 -2.13311 D28 -2.15581 0.00003 0.00000 0.09326 0.09331 -2.06250 D29 -0.06311 0.00003 0.00000 0.10264 0.10265 0.03954 D30 1.95672 0.00004 0.00000 0.10010 0.10028 2.05700 D31 2.11017 0.00002 0.00000 0.09136 0.09123 2.20140 D32 -2.08031 0.00002 0.00000 0.10074 0.10056 -1.97975 D33 -0.06048 0.00004 0.00000 0.09820 0.09820 0.03771 D34 0.59280 -0.00002 0.00000 -0.06536 -0.06537 0.52743 D35 -2.97484 -0.00001 0.00000 -0.04830 -0.04821 -3.02305 D36 -1.18205 -0.00002 0.00000 -0.05176 -0.05161 -1.23366 D37 -1.51261 -0.00004 0.00000 -0.07167 -0.07166 -1.58427 D38 1.20294 -0.00003 0.00000 -0.05460 -0.05450 1.14844 D39 2.99573 -0.00005 0.00000 -0.05806 -0.05790 2.93783 D40 2.76937 -0.00002 0.00000 -0.06940 -0.06955 2.69983 D41 -0.79827 -0.00001 0.00000 -0.05233 -0.05238 -0.85065 D42 0.99452 -0.00003 0.00000 -0.05579 -0.05578 0.93874 D43 -0.58853 -0.00002 0.00000 0.01016 0.01037 -0.57817 D44 2.79978 0.00001 0.00000 0.01564 0.01582 2.81560 D45 2.99193 -0.00004 0.00000 -0.00778 -0.00771 2.98421 D46 0.09705 -0.00001 0.00000 -0.00230 -0.00226 0.09479 D47 1.15752 -0.00003 0.00000 -0.00605 -0.00618 1.15133 D48 -1.73736 0.00000 0.00000 -0.00057 -0.00073 -1.73809 D49 1.14242 0.00008 0.00000 -0.02311 -0.02336 1.11906 D50 -1.10428 0.00001 0.00000 -0.02222 -0.02245 -1.12673 D51 -3.13915 0.00000 0.00000 -0.02529 -0.02563 3.11841 D52 -0.97692 0.00003 0.00000 -0.03075 -0.03075 -1.00767 D53 3.05956 -0.00004 0.00000 -0.02985 -0.02984 3.02973 D54 1.02469 -0.00005 0.00000 -0.03292 -0.03301 0.99168 D55 -3.09277 0.00007 0.00000 -0.02696 -0.02699 -3.11977 D56 0.94372 0.00000 0.00000 -0.02606 -0.02609 0.91763 D57 -1.09116 -0.00001 0.00000 -0.02913 -0.02926 -1.12042 D58 -0.00949 0.00000 0.00000 0.01647 0.01648 0.00699 D59 -2.90224 0.00002 0.00000 0.01108 0.01107 -2.89118 D60 2.88647 -0.00003 0.00000 0.01076 0.01079 2.89726 D61 -0.00628 0.00000 0.00000 0.00537 0.00537 -0.00091 D62 -0.02239 -0.00003 0.00000 0.03446 0.03448 0.01210 D63 1.76515 -0.00005 0.00000 0.01738 0.01726 1.78241 D64 -1.94246 0.00006 0.00000 0.03489 0.03479 -1.90767 D65 -1.78133 -0.00004 0.00000 0.01888 0.01902 -1.76231 D66 0.00621 -0.00005 0.00000 0.00180 0.00179 0.00800 D67 2.58179 0.00006 0.00000 0.01930 0.01933 2.60111 D68 1.90801 -0.00007 0.00000 0.02157 0.02169 1.92970 D69 -2.58764 -0.00009 0.00000 0.00450 0.00447 -2.58318 D70 -0.01206 0.00002 0.00000 0.02200 0.02200 0.00993 D71 2.13030 0.00012 0.00000 0.00484 0.00464 2.13494 D72 0.15545 0.00012 0.00000 0.00496 0.00499 0.16045 D73 -2.50530 0.00005 0.00000 0.00624 0.00631 -2.49899 D74 -2.11463 -0.00017 0.00000 -0.03543 -0.03520 -2.14982 D75 -0.13636 -0.00017 0.00000 -0.03966 -0.03968 -0.17604 D76 2.50785 -0.00005 0.00000 -0.02443 -0.02447 2.48338 D77 -0.23830 -0.00017 0.00000 -0.02902 -0.02901 -0.26732 D78 1.84627 -0.00003 0.00000 -0.02530 -0.02531 1.82097 D79 -2.31631 -0.00004 0.00000 -0.02593 -0.02589 -2.34220 D80 0.23093 0.00020 0.00000 0.04235 0.04238 0.27330 D81 -1.85339 0.00000 0.00000 0.03884 0.03888 -1.81451 D82 2.30853 0.00000 0.00000 0.04074 0.04074 2.34927 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.169790 0.001800 NO RMS Displacement 0.034066 0.001200 NO Predicted change in Energy=-6.162069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128880 -1.367431 0.290334 2 6 0 2.092822 -0.779644 -0.720050 3 6 0 2.078245 0.778041 -0.734671 4 6 0 1.134431 1.365275 0.293913 5 6 0 0.876267 0.703379 1.480403 6 6 0 0.869056 -0.708049 1.477885 7 1 0 0.984993 -2.445787 0.242541 8 1 0 3.103230 -1.127760 -0.464744 9 1 0 3.090319 1.151480 -0.526303 10 1 0 0.996488 2.444660 0.252308 11 1 0 0.457817 1.243584 2.325899 12 1 0 0.445963 -1.247524 2.321625 13 6 0 -0.755762 -0.682916 -0.841092 14 6 0 -0.758883 0.699716 -0.827145 15 1 0 -0.467627 -1.330134 -1.657810 16 1 0 -0.479607 1.362844 -1.634625 17 1 0 1.889511 -1.184101 -1.720572 18 1 0 1.829733 1.159148 -1.734575 19 6 0 -2.548449 -0.006411 0.334565 20 8 0 -1.777833 -1.146879 -0.017885 21 8 0 -1.773814 1.141759 0.014572 22 1 0 -3.492929 0.002781 -0.238281 23 1 0 -2.755883 -0.020321 1.408881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515108 0.000000 3 C 2.560269 1.557821 0.000000 4 C 2.732714 2.558771 1.514468 0.000000 5 C 2.401736 2.919137 2.521285 1.382937 0.000000 6 C 1.382957 2.516674 2.926774 2.402267 1.411449 7 H 1.088962 2.220337 3.541639 3.814336 3.385465 8 H 2.127356 1.098768 2.180718 3.266030 3.477935 9 H 3.295308 2.182150 1.098712 2.131656 3.021538 10 H 3.814580 3.541690 2.218546 1.088959 2.134181 11 H 3.378055 4.005559 3.494225 2.145131 1.087100 12 H 2.146368 3.490393 4.013503 3.378213 2.167681 13 C 2.302295 2.852794 3.190190 3.009344 3.158270 14 C 3.014218 3.214373 2.839715 2.298777 2.828163 15 H 2.519027 2.781786 3.431917 3.693378 3.973614 16 H 3.707709 3.470460 2.773900 2.514833 3.460736 17 H 2.157756 1.098164 2.204001 3.335807 3.851686 18 H 3.312862 2.203949 1.098549 2.154227 3.384214 19 C 3.921363 4.821980 4.812995 3.930239 3.680411 20 O 2.931318 3.950932 4.369031 3.858681 3.565468 21 O 3.846780 4.379764 3.941068 2.930168 3.060027 22 H 4.849540 5.660821 5.646716 4.853049 4.747060 23 H 4.261132 5.349659 5.347989 4.277567 3.704237 6 7 8 9 10 6 C 0.000000 7 H 2.135240 0.000000 8 H 2.990234 2.593140 0.000000 9 H 3.522588 4.238378 2.280108 0.000000 10 H 3.384945 4.890470 4.208885 2.581216 0.000000 11 H 2.167284 4.269632 4.517651 3.882474 2.456121 12 H 1.087170 2.459467 3.852177 4.567114 4.268182 13 C 2.831664 2.704108 3.902735 4.272755 3.748018 14 C 3.153593 3.752268 4.287997 3.887281 2.700255 15 H 3.465010 2.639341 3.770330 4.483046 4.476747 16 H 3.974319 4.491600 4.517572 3.743985 2.628632 17 H 3.390882 2.502762 1.747396 2.884988 4.225831 18 H 3.837867 4.197395 2.909332 1.746155 2.508893 19 C 3.671351 4.294675 5.817026 5.820438 4.310579 20 O 3.071794 3.064015 4.901512 5.407387 4.546319 21 O 3.542293 4.531387 5.400557 4.894122 3.070610 22 H 4.741036 5.126252 6.696172 6.688917 5.134035 23 H 3.690246 4.608404 6.250288 6.268662 4.636171 11 12 13 14 15 11 H 0.000000 12 H 2.491140 0.000000 13 C 3.900514 3.430117 0.000000 14 C 3.423133 3.893347 1.382706 0.000000 15 H 4.832226 4.083795 1.081176 2.212493 0.000000 16 H 4.071700 4.829350 2.211580 1.081554 2.693104 17 H 4.931261 4.292693 2.832338 3.370603 2.362491 18 H 4.286809 4.915247 3.297922 2.781266 3.388256 19 C 3.816481 3.802009 2.248011 2.247383 3.170429 20 O 4.025638 3.229350 1.391963 2.258998 2.107030 21 O 3.214464 3.994819 2.257881 1.390674 3.257797 22 H 4.870626 4.861199 2.885419 2.882271 3.597802 23 H 3.572988 3.548373 3.082514 3.083224 4.044294 16 17 18 19 20 16 H 0.000000 17 H 3.479516 0.000000 18 H 2.320460 2.344053 0.000000 19 C 3.167439 5.030509 4.980797 0.000000 20 O 3.255449 4.043505 4.612950 1.420823 0.000000 21 O 2.108009 4.673360 4.005667 1.421530 2.288871 22 H 3.588823 5.707585 5.648611 1.104663 2.076499 23 H 4.044441 5.720799 5.683338 1.094247 2.064310 21 22 23 21 O 0.000000 22 H 2.077633 0.000000 23 H 2.063731 1.804692 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 -1.097031 1.366059 0.294008 2 6 0 -2.091519 0.784206 -0.689858 3 6 0 -2.078097 -0.773377 -0.713614 4 6 0 -1.103706 -1.366623 0.282494 5 6 0 -0.809278 -0.711449 1.464262 6 6 0 -0.801510 0.699969 1.469407 7 1 0 -0.954176 2.444624 0.247883 8 1 0 -3.093539 1.131172 -0.402000 9 1 0 -3.083535 -1.147691 -0.476650 10 1 0 -0.967579 -2.445797 0.230687 11 1 0 -0.365553 -1.256494 2.293611 12 1 0 -0.352709 1.234595 2.302889 13 6 0 0.752022 0.687353 -0.898017 14 6 0 0.754941 -0.695336 -0.891892 15 1 0 0.439476 1.339213 -1.701968 16 1 0 0.450938 -1.353856 -1.694196 17 1 0 -1.918546 1.194197 -1.693827 18 1 0 -1.860281 -1.148953 -1.722726 19 6 0 2.579327 0.003775 0.218778 20 8 0 1.798864 1.146415 -0.103698 21 8 0 1.794800 -1.142367 -0.083914 22 1 0 3.505945 -0.002478 -0.382570 23 1 0 2.819343 0.011616 1.286349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522657 1.0006974 0.9290719 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 649.3185873340 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005894 -0.000661 0.001431 Ang= -0.70 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) = -500.490558250 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014913 0.000246513 0.000079883 2 6 -0.000020816 0.000011802 0.000310423 3 6 -0.000102142 -0.000090410 -0.000216967 4 6 -0.000053715 0.000155553 0.000173275 5 6 0.000191847 -0.000081209 0.000003310 6 6 0.000226990 -0.000031954 -0.000026317 7 1 0.000058464 0.000049328 -0.000039982 8 1 0.000017157 -0.000063924 -0.000105120 9 1 -0.000036188 -0.000075271 0.000148279 10 1 0.000069114 0.000023156 -0.000058055 11 1 0.000076244 0.000016756 0.000013757 12 1 -0.000105719 0.000021990 -0.000088162 13 6 -0.000047174 -0.000444508 -0.000332554 14 6 0.000804717 0.000171061 -0.000464047 15 1 -0.000121438 0.000122085 -0.000210000 16 1 0.000011720 -0.000050825 0.000112999 17 1 -0.000117950 0.000024875 0.000020396 18 1 0.000097445 0.000006316 -0.000005682 19 6 0.000146787 0.000214227 0.000124060 20 8 -0.000385505 -0.000341556 0.000562923 21 8 -0.001369093 0.000116353 0.000466346 22 1 0.000414703 0.000013789 -0.000294252 23 1 0.000259465 -0.000014148 -0.000174513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369093 RMS 0.000266851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857809 RMS 0.000136443 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 --- -0.04022 0.00062 0.00217 0.00323 0.00428 Eigenvalues --- 0.01413 0.01424 0.01595 0.01605 0.02204 Eigenvalues --- 0.02379 0.02487 0.02554 0.02936 0.03079 Eigenvalues --- 0.03647 0.04066 0.04258 0.04572 0.04667 Eigenvalues --- 0.04765 0.05269 0.05600 0.05966 0.07100 Eigenvalues --- 0.07296 0.08332 0.08405 0.08526 0.08900 Eigenvalues --- 0.09884 0.10311 0.10469 0.11555 0.11753 Eigenvalues --- 0.11799 0.13055 0.14842 0.18351 0.18383 Eigenvalues --- 0.24447 0.24988 0.26082 0.27275 0.28313 Eigenvalues --- 0.32113 0.32226 0.32284 0.32319 0.32613 Eigenvalues --- 0.33221 0.33539 0.34762 0.35112 0.35345 Eigenvalues --- 0.35423 0.35628 0.36069 0.36110 0.36971 Eigenvalues --- 0.38479 0.40982 0.44305 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60860 -0.57976 0.15160 -0.14692 -0.13006 R17 D73 D43 D44 D10 1 0.12435 0.12434 -0.11150 -0.10623 0.10617 RFO step: Lambda0=9.616731466D-08 Lambda=-4.25606039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01160949 RMS(Int)= 0.00008968 Iteration 2 RMS(Cart)= 0.00011758 RMS(Int)= 0.00001952 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.00024 0.00000 -0.00072 -0.00071 2.86243 R2 2.61341 -0.00013 0.00000 -0.00037 -0.00037 2.61304 R3 2.05784 -0.00006 0.00000 -0.00007 -0.00007 2.05777 R4 4.35071 0.00008 0.00000 -0.00104 -0.00104 4.34966 R5 2.94386 -0.00010 0.00000 -0.00057 -0.00056 2.94330 R6 2.07637 0.00001 0.00000 -0.00005 -0.00005 2.07632 R7 2.07523 -0.00001 0.00000 0.00025 0.00025 2.07548 R8 2.86193 0.00001 0.00000 0.00050 0.00051 2.86244 R9 2.07626 -0.00003 0.00000 0.00001 0.00001 2.07628 R10 2.07596 -0.00002 0.00000 -0.00034 -0.00034 2.07561 R11 2.61337 -0.00001 0.00000 0.00004 0.00004 2.61341 R12 2.05783 0.00002 0.00000 -0.00004 -0.00004 2.05779 R13 4.34406 0.00023 0.00000 0.00209 0.00209 4.34615 R14 2.66725 -0.00001 0.00000 -0.00014 -0.00015 2.66711 R15 2.05432 -0.00001 0.00000 -0.00004 -0.00004 2.05428 R16 2.05445 -0.00004 0.00000 -0.00016 -0.00016 2.05429 R17 2.61293 0.00038 0.00000 0.00135 0.00133 2.61426 R18 2.04313 0.00005 0.00000 0.00032 0.00032 2.04344 R19 2.63043 0.00037 0.00000 0.00084 0.00082 2.63125 R20 2.04384 -0.00011 0.00000 -0.00023 -0.00023 2.04361 R21 2.62799 0.00086 0.00000 0.00349 0.00349 2.63149 R22 2.68497 -0.00010 0.00000 -0.00001 0.00000 2.68497 R23 2.68630 -0.00040 0.00000 -0.00168 -0.00165 2.68465 R24 2.08751 -0.00020 0.00000 -0.00035 -0.00035 2.08716 R25 2.06783 -0.00022 0.00000 -0.00086 -0.00086 2.06697 A1 2.10273 -0.00004 0.00000 0.00248 0.00246 2.10519 A2 2.02525 -0.00004 0.00000 -0.00141 -0.00138 2.02387 A3 1.64861 -0.00003 0.00000 -0.00348 -0.00350 1.64511 A4 2.07717 0.00005 0.00000 -0.00001 -0.00001 2.07716 A5 1.69758 0.00017 0.00000 0.00040 0.00042 1.69800 A6 1.73624 -0.00010 0.00000 0.00052 0.00052 1.73677 A7 1.96950 0.00009 0.00000 -0.00003 -0.00012 1.96938 A8 1.88304 -0.00001 0.00000 0.00214 0.00216 1.88520 A9 1.92507 -0.00006 0.00000 -0.00170 -0.00167 1.92340 A10 1.90454 -0.00001 0.00000 0.00064 0.00066 1.90520 A11 1.93691 -0.00002 0.00000 -0.00033 -0.00031 1.93660 A12 1.83927 0.00001 0.00000 -0.00064 -0.00065 1.83862 A13 1.96836 -0.00002 0.00000 0.00086 0.00077 1.96913 A14 1.90653 -0.00003 0.00000 -0.00095 -0.00092 1.90560 A15 1.93644 0.00002 0.00000 0.00007 0.00010 1.93653 A16 1.88963 -0.00003 0.00000 -0.00287 -0.00284 1.88679 A17 1.92057 0.00004 0.00000 0.00166 0.00169 1.92226 A18 1.83701 0.00002 0.00000 0.00113 0.00112 1.83813 A19 2.11000 -0.00009 0.00000 -0.00338 -0.00341 2.10659 A20 2.02343 0.00002 0.00000 -0.00003 -0.00001 2.02343 A21 1.64065 -0.00009 0.00000 0.00229 0.00227 1.64292 A22 2.07549 0.00005 0.00000 0.00146 0.00145 2.07694 A23 1.69721 0.00010 0.00000 0.00155 0.00157 1.69877 A24 1.73556 0.00003 0.00000 0.00081 0.00082 1.73638 A25 2.06921 0.00001 0.00000 -0.00016 -0.00018 2.06903 A26 2.09589 -0.00002 0.00000 0.00058 0.00059 2.09648 A27 2.09017 0.00001 0.00000 0.00018 0.00018 2.09035 A28 2.06844 0.00002 0.00000 0.00054 0.00052 2.06896 A29 2.09781 -0.00003 0.00000 -0.00093 -0.00092 2.09689 A30 2.09072 0.00000 0.00000 -0.00042 -0.00042 2.09030 A31 1.86941 -0.00012 0.00000 -0.00104 -0.00106 1.86835 A32 1.54588 0.00010 0.00000 0.00007 0.00008 1.54596 A33 1.78373 0.00005 0.00000 0.00124 0.00127 1.78500 A34 2.22284 -0.00007 0.00000 -0.00211 -0.00212 2.22073 A35 1.90252 0.00005 0.00000 -0.00058 -0.00060 1.90192 A36 2.02962 0.00001 0.00000 0.00276 0.00277 2.03240 A37 1.86771 0.00001 0.00000 0.00087 0.00084 1.86855 A38 1.54470 -0.00004 0.00000 0.00184 0.00186 1.54656 A39 1.78635 0.00024 0.00000 0.00026 0.00030 1.78664 A40 2.22054 0.00002 0.00000 -0.00055 -0.00056 2.21998 A41 1.90244 -0.00015 0.00000 -0.00040 -0.00042 1.90202 A42 2.03246 0.00003 0.00000 -0.00071 -0.00070 2.03177 A43 1.87227 0.00058 0.00000 0.00096 0.00092 1.87319 A44 1.91959 -0.00030 0.00000 -0.00137 -0.00135 1.91824 A45 1.91363 -0.00017 0.00000 -0.00148 -0.00148 1.91215 A46 1.92033 -0.00026 0.00000 -0.00191 -0.00190 1.91843 A47 1.91195 -0.00020 0.00000 0.00023 0.00023 1.91218 A48 1.92533 0.00035 0.00000 0.00348 0.00348 1.92881 A49 1.85189 -0.00024 0.00000 -0.00257 -0.00266 1.84923 A50 1.85168 -0.00024 0.00000 -0.00240 -0.00245 1.84923 D1 -0.57304 -0.00006 0.00000 0.01755 0.01755 -0.55549 D2 1.53237 -0.00002 0.00000 0.01978 0.01978 1.55214 D3 -2.75033 -0.00005 0.00000 0.01932 0.01932 -2.73101 D4 2.98663 -0.00001 0.00000 0.01488 0.01487 3.00150 D5 -1.19115 0.00002 0.00000 0.01711 0.01710 -1.17405 D6 0.80934 0.00000 0.00000 0.01664 0.01665 0.82599 D7 1.19203 0.00012 0.00000 0.01637 0.01635 1.20838 D8 -2.98575 0.00015 0.00000 0.01860 0.01858 -2.96717 D9 -0.98527 0.00013 0.00000 0.01813 0.01813 -0.96714 D10 0.58319 0.00002 0.00000 -0.00171 -0.00173 0.58146 D11 -2.80285 0.00000 0.00000 -0.00548 -0.00549 -2.80834 D12 -2.98871 -0.00005 0.00000 0.00073 0.00073 -2.98798 D13 -0.09156 -0.00007 0.00000 -0.00303 -0.00303 -0.09459 D14 -1.15433 -0.00005 0.00000 0.00159 0.00160 -1.15273 D15 1.74282 -0.00007 0.00000 -0.00217 -0.00216 1.74066 D16 -1.13453 -0.00003 0.00000 0.00716 0.00718 -1.12735 D17 1.11453 -0.00009 0.00000 0.00470 0.00472 1.11925 D18 -3.13347 -0.00006 0.00000 0.00765 0.00769 -3.12578 D19 0.98640 -0.00005 0.00000 0.00908 0.00907 0.99547 D20 -3.04773 -0.00010 0.00000 0.00662 0.00662 -3.04112 D21 -1.01254 -0.00007 0.00000 0.00957 0.00959 -1.00296 D22 3.10052 0.00003 0.00000 0.00931 0.00931 3.10983 D23 -0.93361 -0.00003 0.00000 0.00685 0.00685 -0.92676 D24 1.10158 0.00001 0.00000 0.00980 0.00982 1.11140 D25 0.03058 0.00003 0.00000 -0.02389 -0.02389 0.00669 D26 2.13262 -0.00004 0.00000 -0.02762 -0.02762 2.10500 D27 -2.13311 -0.00003 0.00000 -0.02676 -0.02676 -2.15986 D28 -2.06250 0.00000 0.00000 -0.02700 -0.02699 -2.08950 D29 0.03954 -0.00008 0.00000 -0.03073 -0.03073 0.00881 D30 2.05700 -0.00006 0.00000 -0.02987 -0.02986 2.02714 D31 2.20140 0.00000 0.00000 -0.02641 -0.02642 2.17498 D32 -1.97975 -0.00007 0.00000 -0.03014 -0.03015 -2.00990 D33 0.03771 -0.00006 0.00000 -0.02929 -0.02929 0.00843 D34 0.52743 0.00000 0.00000 0.01808 0.01808 0.54551 D35 -3.02305 -0.00004 0.00000 0.01337 0.01337 -3.00968 D36 -1.23366 -0.00005 0.00000 0.01546 0.01547 -1.21820 D37 -1.58427 0.00007 0.00000 0.02071 0.02070 -1.56357 D38 1.14844 0.00003 0.00000 0.01599 0.01600 1.16443 D39 2.93783 0.00003 0.00000 0.01808 0.01809 2.95592 D40 2.69983 0.00004 0.00000 0.02007 0.02005 2.71988 D41 -0.85065 0.00000 0.00000 0.01535 0.01535 -0.83530 D42 0.93874 0.00000 0.00000 0.01744 0.01744 0.95618 D43 -0.57817 -0.00003 0.00000 -0.00236 -0.00235 -0.58051 D44 2.81560 -0.00002 0.00000 -0.00505 -0.00503 2.81056 D45 2.98421 0.00002 0.00000 0.00288 0.00288 2.98709 D46 0.09479 0.00003 0.00000 0.00019 0.00019 0.09498 D47 1.15133 -0.00010 0.00000 0.00057 0.00055 1.15189 D48 -1.73809 -0.00009 0.00000 -0.00212 -0.00213 -1.74023 D49 1.11906 -0.00003 0.00000 0.00746 0.00743 1.12649 D50 -1.12673 -0.00004 0.00000 0.00718 0.00716 -1.11957 D51 3.11841 -0.00009 0.00000 0.00745 0.00742 3.12583 D52 -1.00767 0.00006 0.00000 0.01022 0.01022 -0.99745 D53 3.02973 0.00005 0.00000 0.00994 0.00994 3.03967 D54 0.99168 0.00001 0.00000 0.01022 0.01020 1.00188 D55 -3.11977 -0.00002 0.00000 0.00807 0.00807 -3.11170 D56 0.91763 -0.00003 0.00000 0.00780 0.00779 0.92543 D57 -1.12042 -0.00008 0.00000 0.00807 0.00806 -1.11236 D58 0.00699 0.00004 0.00000 -0.00530 -0.00530 0.00169 D59 -2.89118 0.00006 0.00000 -0.00149 -0.00148 -2.89266 D60 2.89726 0.00002 0.00000 -0.00257 -0.00256 2.89470 D61 -0.00091 0.00004 0.00000 0.00125 0.00125 0.00035 D62 0.01210 0.00002 0.00000 -0.01086 -0.01086 0.00124 D63 1.78241 -0.00002 0.00000 -0.00791 -0.00793 1.77448 D64 -1.90767 -0.00020 0.00000 -0.01139 -0.01141 -1.91907 D65 -1.76231 0.00002 0.00000 -0.00908 -0.00907 -1.77138 D66 0.00800 -0.00001 0.00000 -0.00614 -0.00614 0.00186 D67 2.60111 -0.00020 0.00000 -0.00962 -0.00962 2.59149 D68 1.92970 0.00004 0.00000 -0.01018 -0.01017 1.91953 D69 -2.58318 0.00000 0.00000 -0.00724 -0.00724 -2.59041 D70 0.00993 -0.00018 0.00000 -0.01072 -0.01072 -0.00079 D71 2.13494 -0.00002 0.00000 0.01713 0.01709 2.15203 D72 0.16045 0.00008 0.00000 0.01793 0.01792 0.17836 D73 -2.49899 0.00013 0.00000 0.01855 0.01854 -2.48044 D74 -2.14982 0.00012 0.00000 -0.00205 -0.00202 -2.15184 D75 -0.17604 0.00018 0.00000 -0.00110 -0.00110 -0.17714 D76 2.48338 0.00003 0.00000 -0.00412 -0.00412 2.47926 D77 -0.26732 -0.00009 0.00000 -0.01899 -0.01900 -0.28632 D78 1.82097 -0.00023 0.00000 -0.02150 -0.02151 1.79946 D79 -2.34220 -0.00010 0.00000 -0.01900 -0.01900 -2.36120 D80 0.27330 -0.00002 0.00000 0.01252 0.01253 0.28584 D81 -1.81451 0.00014 0.00000 0.01468 0.01469 -1.79982 D82 2.34927 0.00000 0.00000 0.01143 0.01143 2.36070 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.055009 0.001800 NO RMS Displacement 0.011611 0.001200 NO Predicted change in Energy=-2.162017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134508 -1.366564 0.291193 2 6 0 2.086993 -0.776432 -0.728084 3 6 0 2.082007 0.781085 -0.729311 4 6 0 1.132491 1.366394 0.295511 5 6 0 0.878375 0.703388 1.482281 6 6 0 0.878395 -0.707981 1.479765 7 1 0 0.995102 -2.445520 0.244580 8 1 0 3.099310 -1.133625 -0.493853 9 1 0 3.093872 1.145529 -0.504606 10 1 0 0.992091 2.445408 0.253054 11 1 0 0.460015 1.241605 2.329064 12 1 0 0.459745 -1.249181 2.324506 13 6 0 -0.757648 -0.689819 -0.831207 14 6 0 -0.758540 0.693583 -0.827337 15 1 0 -0.474677 -1.341713 -1.646231 16 1 0 -0.477743 1.349803 -1.639757 17 1 0 1.863877 -1.170795 -1.728559 18 1 0 1.847930 1.172368 -1.728568 19 6 0 -2.553237 -0.002463 0.329999 20 8 0 -1.775349 -1.145492 0.002709 21 8 0 -1.777539 1.143443 0.008357 22 1 0 -3.487381 -0.001999 -0.259272 23 1 0 -2.775632 -0.005309 1.400941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514730 0.000000 3 C 2.559605 1.557526 0.000000 4 C 2.732962 2.559400 1.514737 0.000000 5 C 2.401874 2.921702 2.519109 1.382959 0.000000 6 C 1.382762 2.517934 2.923357 2.402094 1.411371 7 H 1.088923 2.219044 3.541300 3.814730 3.385432 8 H 2.128616 1.098743 2.180931 3.277433 3.494607 9 H 3.283750 2.181211 1.098718 2.129786 3.008594 10 H 3.814823 3.541426 2.218768 1.088938 2.135080 11 H 3.377929 4.008202 3.492362 2.145492 1.087080 12 H 2.145565 3.491380 4.009927 3.377964 2.167283 13 C 2.301743 2.847827 3.199622 3.011666 3.157503 14 C 3.013129 3.204350 2.843585 2.299883 2.830888 15 H 2.518671 2.779333 3.447267 3.699621 3.975019 16 H 3.702238 3.453968 2.775729 2.517615 3.464683 17 H 2.156316 1.098295 2.203613 3.327027 3.846202 18 H 3.321834 2.203621 1.098367 2.155550 3.386670 19 C 3.932142 4.821857 4.818877 3.931863 3.688081 20 O 2.932467 3.948157 4.373413 3.853678 3.556647 21 O 3.854887 4.377543 3.946081 2.932651 3.069199 22 H 4.850454 5.647405 5.643779 4.850103 4.752937 23 H 4.286461 5.364000 5.362187 4.286836 3.722987 6 7 8 9 10 6 C 0.000000 7 H 2.135028 0.000000 8 H 3.001467 2.587285 0.000000 9 H 3.504507 4.226316 2.279186 0.000000 10 H 3.385500 4.890937 4.219920 2.584806 0.000000 11 H 2.167311 4.269225 4.536128 3.869899 2.458061 12 H 1.087084 2.458440 3.863134 4.547212 4.268992 13 C 2.831530 2.704060 3.897037 4.278946 3.750581 14 C 3.157002 3.752098 4.281695 3.892235 2.702008 15 H 3.464718 2.637007 3.760939 4.497135 4.483412 16 H 3.975551 4.486031 4.502868 3.753229 2.635051 17 H 3.388025 2.504590 1.747048 2.894184 4.214704 18 H 3.843061 4.208295 2.899669 1.746762 2.505977 19 C 3.687251 4.308890 5.823191 5.822740 4.308985 20 O 3.068463 3.069849 4.899899 5.405132 4.540480 21 O 3.556234 4.541365 5.405637 4.898345 3.070154 22 H 4.752122 5.130041 6.687309 6.685051 5.130103 23 H 3.721810 4.637913 6.275212 6.277469 4.638900 11 12 13 14 15 11 H 0.000000 12 H 2.490790 0.000000 13 C 3.898771 3.428331 0.000000 14 C 3.427547 3.897777 1.383407 0.000000 15 H 4.832199 4.080252 1.081343 2.212147 0.000000 16 H 4.079539 4.832078 2.211822 1.081433 2.691526 17 H 4.924916 4.290112 2.812289 3.341433 2.346237 18 H 4.288995 4.921216 3.325963 2.799132 3.423724 19 C 3.824089 3.822358 2.246107 2.246073 3.165357 20 O 4.013354 3.224459 1.392397 2.259441 2.109325 21 O 3.225208 4.011812 2.259623 1.392523 3.257471 22 H 4.881391 4.879669 2.872568 2.872822 3.576992 23 H 3.589654 3.587179 3.085984 3.085828 4.045445 16 17 18 19 20 16 H 0.000000 17 H 3.441581 0.000000 18 H 2.334121 2.343217 0.000000 19 C 3.164844 5.011343 4.998820 0.000000 20 O 3.256988 4.030123 4.636587 1.420825 0.000000 21 O 2.109108 4.651074 4.020171 1.420655 2.288943 22 H 3.576455 5.671054 5.657165 1.104475 2.075395 23 H 4.045055 5.716395 5.705968 1.093794 2.062919 21 22 23 21 O 0.000000 22 H 2.075385 0.000000 23 H 2.062792 1.806352 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 -1.102713 1.366824 0.285334 2 6 0 -2.085610 0.776985 -0.704822 3 6 0 -2.081087 -0.780534 -0.706238 4 6 0 -1.101310 -1.366135 0.289521 5 6 0 -0.811404 -0.703237 1.468121 6 6 0 -0.811116 0.708133 1.465642 7 1 0 -0.964480 2.445744 0.234573 8 1 0 -3.090320 1.134444 -0.440215 9 1 0 -3.085828 -1.144711 -0.451184 10 1 0 -0.962545 -2.445185 0.242831 11 1 0 -0.367889 -1.241595 2.301913 12 1 0 -0.367079 1.249191 2.297411 13 6 0 0.754614 0.689603 -0.893533 14 6 0 0.755246 -0.693799 -0.889727 15 1 0 0.447414 1.341602 -1.699653 16 1 0 0.449941 -1.349916 -1.693341 17 1 0 -1.892605 1.171320 -1.711551 18 1 0 -1.877302 -1.171847 -1.712099 19 6 0 2.584158 0.001722 0.213077 20 8 0 1.797081 1.144972 -0.090619 21 8 0 1.798818 -1.143963 -0.085097 22 1 0 3.500140 0.001025 -0.404047 23 1 0 2.838691 0.004472 1.276839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525947 0.9994390 0.9278472 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 649.1603244300 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002010 0.000592 -0.000270 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583680 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000015768 0.000068837 -0.000089806 2 6 0.000002037 -0.000052766 0.000065529 3 6 -0.000027602 0.000064884 -0.000009737 4 6 -0.000037338 -0.000084904 -0.000031416 5 6 0.000065804 0.000029096 -0.000020786 6 6 0.000044911 0.000027113 0.000083198 7 1 -0.000011837 0.000007144 -0.000001506 8 1 -0.000002429 -0.000033924 -0.000045868 9 1 -0.000018356 0.000013119 0.000024005 10 1 -0.000003901 -0.000005334 0.000009484 11 1 -0.000001888 0.000002168 0.000007980 12 1 -0.000022145 -0.000001869 -0.000002364 13 6 0.000123356 0.000074111 0.000004957 14 6 0.000012346 0.000000040 -0.000130680 15 1 -0.000045442 -0.000017645 -0.000020518 16 1 -0.000012074 0.000005686 0.000023047 17 1 -0.000026488 -0.000016753 0.000017903 18 1 0.000031431 0.000018251 0.000003548 19 6 -0.000008936 -0.000059585 0.000032150 20 8 -0.000133553 -0.000036526 0.000100715 21 8 -0.000010032 0.000001473 0.000087687 22 1 0.000079014 0.000008448 -0.000064788 23 1 0.000018890 -0.000011063 -0.000042732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133553 RMS 0.000047245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097952 RMS 0.000023511 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 --- -0.04024 0.00060 0.00170 0.00329 0.00419 Eigenvalues --- 0.01413 0.01424 0.01594 0.01603 0.02207 Eigenvalues --- 0.02379 0.02487 0.02554 0.02933 0.03083 Eigenvalues --- 0.03646 0.04065 0.04259 0.04572 0.04669 Eigenvalues --- 0.04766 0.05268 0.05596 0.05968 0.07100 Eigenvalues --- 0.07296 0.08332 0.08406 0.08525 0.08897 Eigenvalues --- 0.09880 0.10311 0.10464 0.11554 0.11753 Eigenvalues --- 0.11799 0.13053 0.14840 0.18351 0.18383 Eigenvalues --- 0.24447 0.24990 0.26041 0.27266 0.28281 Eigenvalues --- 0.32111 0.32213 0.32231 0.32317 0.32609 Eigenvalues --- 0.33221 0.33539 0.34762 0.35111 0.35345 Eigenvalues --- 0.35423 0.35628 0.36068 0.36109 0.36971 Eigenvalues --- 0.38476 0.40963 0.44303 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60875 -0.57953 0.15119 -0.14714 -0.13021 D73 R17 D43 D34 D10 1 0.12539 0.12432 -0.11142 0.10674 0.10631 RFO step: Lambda0=2.589590526D-08 Lambda=-7.66144482D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00709930 RMS(Int)= 0.00004179 Iteration 2 RMS(Cart)= 0.00005123 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86243 -0.00006 0.00000 -0.00011 -0.00011 2.86232 R2 2.61304 0.00005 0.00000 0.00003 0.00002 2.61306 R3 2.05777 -0.00001 0.00000 0.00003 0.00003 2.05780 R4 4.34966 -0.00002 0.00000 -0.00013 -0.00013 4.34953 R5 2.94330 0.00006 0.00000 0.00029 0.00030 2.94360 R6 2.07632 0.00000 0.00000 -0.00005 -0.00005 2.07627 R7 2.07548 -0.00001 0.00000 0.00010 0.00010 2.07558 R8 2.86244 -0.00004 0.00000 -0.00026 -0.00026 2.86218 R9 2.07628 -0.00001 0.00000 0.00003 0.00003 2.07630 R10 2.07561 0.00000 0.00000 -0.00014 -0.00014 2.07547 R11 2.61341 -0.00003 0.00000 -0.00035 -0.00036 2.61306 R12 2.05779 -0.00001 0.00000 -0.00003 -0.00003 2.05776 R13 4.34615 0.00000 0.00000 0.00055 0.00055 4.34670 R14 2.66711 -0.00002 0.00000 0.00008 0.00007 2.66718 R15 2.05428 0.00001 0.00000 -0.00002 -0.00002 2.05426 R16 2.05429 0.00001 0.00000 -0.00002 -0.00002 2.05427 R17 2.61426 -0.00001 0.00000 -0.00008 -0.00008 2.61418 R18 2.04344 0.00001 0.00000 0.00008 0.00008 2.04352 R19 2.63125 0.00010 0.00000 0.00116 0.00116 2.63241 R20 2.04361 -0.00002 0.00000 0.00004 0.00004 2.04365 R21 2.63149 0.00003 0.00000 0.00049 0.00049 2.63198 R22 2.68497 -0.00009 0.00000 -0.00109 -0.00108 2.68389 R23 2.68465 0.00000 0.00000 0.00015 0.00014 2.68479 R24 2.08716 -0.00003 0.00000 0.00019 0.00019 2.08735 R25 2.06697 -0.00005 0.00000 -0.00048 -0.00048 2.06649 A1 2.10519 0.00001 0.00000 0.00155 0.00154 2.10673 A2 2.02387 -0.00001 0.00000 -0.00043 -0.00042 2.02345 A3 1.64511 -0.00001 0.00000 -0.00254 -0.00255 1.64256 A4 2.07716 0.00000 0.00000 -0.00021 -0.00022 2.07695 A5 1.69800 0.00004 0.00000 0.00018 0.00018 1.69818 A6 1.73677 -0.00002 0.00000 0.00018 0.00018 1.73694 A7 1.96938 -0.00001 0.00000 -0.00023 -0.00025 1.96912 A8 1.88520 0.00000 0.00000 0.00120 0.00121 1.88641 A9 1.92340 -0.00002 0.00000 -0.00101 -0.00100 1.92240 A10 1.90520 0.00002 0.00000 0.00056 0.00057 1.90577 A11 1.93660 0.00002 0.00000 0.00003 0.00004 1.93664 A12 1.83862 -0.00001 0.00000 -0.00053 -0.00053 1.83809 A13 1.96913 -0.00002 0.00000 0.00009 0.00007 1.96920 A14 1.90560 0.00002 0.00000 -0.00004 -0.00004 1.90557 A15 1.93653 0.00001 0.00000 0.00013 0.00014 1.93667 A16 1.88679 -0.00001 0.00000 -0.00124 -0.00124 1.88555 A17 1.92226 0.00001 0.00000 0.00076 0.00076 1.92302 A18 1.83813 -0.00001 0.00000 0.00026 0.00026 1.83839 A19 2.10659 0.00002 0.00000 -0.00107 -0.00107 2.10551 A20 2.02343 0.00000 0.00000 0.00040 0.00041 2.02383 A21 1.64292 -0.00002 0.00000 0.00251 0.00250 1.64542 A22 2.07694 -0.00002 0.00000 -0.00008 -0.00008 2.07686 A23 1.69877 0.00003 0.00000 -0.00032 -0.00032 1.69846 A24 1.73638 0.00000 0.00000 -0.00036 -0.00036 1.73602 A25 2.06903 0.00001 0.00000 -0.00024 -0.00024 2.06880 A26 2.09648 0.00000 0.00000 0.00039 0.00039 2.09687 A27 2.09035 -0.00001 0.00000 -0.00009 -0.00009 2.09026 A28 2.06896 -0.00002 0.00000 0.00013 0.00013 2.06909 A29 2.09689 0.00001 0.00000 -0.00040 -0.00040 2.09648 A30 2.09030 0.00001 0.00000 -0.00006 -0.00006 2.09025 A31 1.86835 -0.00001 0.00000 -0.00033 -0.00033 1.86802 A32 1.54596 0.00001 0.00000 -0.00088 -0.00088 1.54508 A33 1.78500 0.00001 0.00000 0.00058 0.00059 1.78559 A34 2.22073 0.00001 0.00000 0.00053 0.00053 2.22125 A35 1.90192 0.00002 0.00000 -0.00062 -0.00063 1.90129 A36 2.03240 -0.00003 0.00000 0.00054 0.00055 2.03295 A37 1.86855 0.00000 0.00000 0.00024 0.00024 1.86879 A38 1.54656 -0.00001 0.00000 0.00078 0.00078 1.54733 A39 1.78664 0.00001 0.00000 -0.00322 -0.00321 1.78344 A40 2.21998 0.00002 0.00000 0.00045 0.00045 2.22043 A41 1.90202 -0.00002 0.00000 -0.00042 -0.00044 1.90159 A42 2.03177 0.00000 0.00000 0.00101 0.00103 2.03279 A43 1.87319 0.00006 0.00000 -0.00085 -0.00091 1.87228 A44 1.91824 -0.00003 0.00000 -0.00021 -0.00020 1.91804 A45 1.91215 -0.00003 0.00000 0.00030 0.00032 1.91247 A46 1.91843 -0.00005 0.00000 -0.00028 -0.00027 1.91817 A47 1.91218 0.00000 0.00000 -0.00031 -0.00030 1.91188 A48 1.92881 0.00005 0.00000 0.00129 0.00129 1.93010 A49 1.84923 -0.00004 0.00000 -0.00224 -0.00231 1.84692 A50 1.84923 -0.00002 0.00000 -0.00260 -0.00267 1.84656 D1 -0.55549 -0.00002 0.00000 0.00965 0.00965 -0.54584 D2 1.55214 0.00000 0.00000 0.01104 0.01104 1.56318 D3 -2.73101 -0.00002 0.00000 0.01055 0.01055 -2.72046 D4 3.00150 -0.00001 0.00000 0.00740 0.00740 3.00890 D5 -1.17405 0.00001 0.00000 0.00878 0.00878 -1.16526 D6 0.82599 -0.00001 0.00000 0.00829 0.00829 0.83428 D7 1.20838 0.00002 0.00000 0.00859 0.00859 1.21697 D8 -2.96717 0.00004 0.00000 0.00997 0.00997 -2.95720 D9 -0.96714 0.00002 0.00000 0.00948 0.00949 -0.95765 D10 0.58146 0.00002 0.00000 -0.00137 -0.00137 0.58008 D11 -2.80834 0.00000 0.00000 -0.00285 -0.00286 -2.81119 D12 -2.98798 0.00001 0.00000 0.00092 0.00092 -2.98706 D13 -0.09459 -0.00001 0.00000 -0.00056 -0.00056 -0.09515 D14 -1.15273 0.00001 0.00000 0.00118 0.00118 -1.15155 D15 1.74066 -0.00001 0.00000 -0.00031 -0.00030 1.74036 D16 -1.12735 -0.00002 0.00000 0.00047 0.00048 -1.12687 D17 1.11925 -0.00001 0.00000 0.00063 0.00064 1.11989 D18 -3.12578 -0.00004 0.00000 0.00103 0.00105 -3.12473 D19 0.99547 -0.00001 0.00000 0.00159 0.00159 0.99706 D20 -3.04112 0.00000 0.00000 0.00175 0.00175 -3.03937 D21 -1.00296 -0.00003 0.00000 0.00215 0.00216 -1.00080 D22 3.10983 0.00000 0.00000 0.00146 0.00146 3.11129 D23 -0.92676 0.00001 0.00000 0.00162 0.00162 -0.92514 D24 1.11140 -0.00002 0.00000 0.00202 0.00203 1.11343 D25 0.00669 0.00000 0.00000 -0.01260 -0.01260 -0.00591 D26 2.10500 -0.00001 0.00000 -0.01414 -0.01414 2.09086 D27 -2.15986 0.00000 0.00000 -0.01377 -0.01377 -2.17363 D28 -2.08950 -0.00001 0.00000 -0.01436 -0.01436 -2.10386 D29 0.00881 -0.00002 0.00000 -0.01590 -0.01590 -0.00709 D30 2.02714 -0.00001 0.00000 -0.01553 -0.01553 2.01161 D31 2.17498 -0.00001 0.00000 -0.01408 -0.01408 2.16090 D32 -2.00990 -0.00003 0.00000 -0.01561 -0.01562 -2.02552 D33 0.00843 -0.00002 0.00000 -0.01524 -0.01524 -0.00682 D34 0.54551 0.00002 0.00000 0.00939 0.00939 0.55490 D35 -3.00968 0.00000 0.00000 0.00746 0.00746 -3.00222 D36 -1.21820 -0.00001 0.00000 0.00842 0.00842 -1.20978 D37 -1.56357 0.00001 0.00000 0.01024 0.01024 -1.55333 D38 1.16443 0.00000 0.00000 0.00830 0.00830 1.17274 D39 2.95592 -0.00001 0.00000 0.00927 0.00927 2.96518 D40 2.71988 0.00003 0.00000 0.01021 0.01021 2.73009 D41 -0.83530 0.00001 0.00000 0.00828 0.00828 -0.82703 D42 0.95618 0.00000 0.00000 0.00924 0.00924 0.96542 D43 -0.58051 -0.00002 0.00000 -0.00112 -0.00111 -0.58162 D44 2.81056 -0.00001 0.00000 -0.00138 -0.00138 2.80918 D45 2.98709 -0.00001 0.00000 0.00078 0.00078 2.98787 D46 0.09498 0.00001 0.00000 0.00051 0.00051 0.09549 D47 1.15189 -0.00002 0.00000 0.00142 0.00141 1.15330 D48 -1.74023 -0.00001 0.00000 0.00115 0.00115 -1.73908 D49 1.12649 0.00002 0.00000 0.00073 0.00072 1.12721 D50 -1.11957 0.00000 0.00000 -0.00010 -0.00011 -1.11968 D51 3.12583 0.00000 0.00000 -0.00106 -0.00108 3.12475 D52 -0.99745 0.00000 0.00000 0.00138 0.00138 -0.99607 D53 3.03967 -0.00002 0.00000 0.00055 0.00055 3.04022 D54 1.00188 -0.00002 0.00000 -0.00041 -0.00042 1.00146 D55 -3.11170 0.00002 0.00000 0.00164 0.00164 -3.11005 D56 0.92543 -0.00001 0.00000 0.00081 0.00081 0.92624 D57 -1.11236 -0.00001 0.00000 -0.00014 -0.00015 -1.11252 D58 0.00169 0.00000 0.00000 -0.00276 -0.00276 -0.00107 D59 -2.89266 0.00002 0.00000 -0.00123 -0.00123 -2.89390 D60 2.89470 -0.00001 0.00000 -0.00242 -0.00242 2.89227 D61 0.00035 0.00000 0.00000 -0.00089 -0.00089 -0.00055 D62 0.00124 0.00000 0.00000 -0.00199 -0.00199 -0.00075 D63 1.77448 0.00000 0.00000 -0.00053 -0.00053 1.77395 D64 -1.91907 0.00000 0.00000 0.00179 0.00178 -1.91730 D65 -1.77138 -0.00001 0.00000 -0.00078 -0.00077 -1.77216 D66 0.00186 -0.00001 0.00000 0.00068 0.00068 0.00255 D67 2.59149 -0.00002 0.00000 0.00300 0.00300 2.59448 D68 1.91953 0.00002 0.00000 -0.00176 -0.00175 1.91777 D69 -2.59041 0.00002 0.00000 -0.00030 -0.00029 -2.59071 D70 -0.00079 0.00002 0.00000 0.00201 0.00202 0.00123 D71 2.15203 0.00000 0.00000 0.01008 0.01007 2.16210 D72 0.17836 0.00000 0.00000 0.01042 0.01041 0.18877 D73 -2.48044 0.00001 0.00000 0.00950 0.00950 -2.47094 D74 -2.15184 -0.00002 0.00000 -0.01210 -0.01209 -2.16394 D75 -0.17714 -0.00002 0.00000 -0.01350 -0.01348 -0.19063 D76 2.47926 -0.00001 0.00000 -0.01160 -0.01159 2.46767 D77 -0.28632 -0.00001 0.00000 -0.01887 -0.01887 -0.30519 D78 1.79946 -0.00006 0.00000 -0.01983 -0.01984 1.77962 D79 -2.36120 -0.00003 0.00000 -0.01817 -0.01816 -2.37936 D80 0.28584 0.00003 0.00000 0.02005 0.02005 0.30589 D81 -1.79982 0.00006 0.00000 0.02097 0.02098 -1.77884 D82 2.36070 0.00003 0.00000 0.01975 0.01974 2.38044 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.038047 0.001800 NO RMS Displacement 0.007106 0.001200 NO Predicted change in Energy=-3.844037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137593 -1.365754 0.292534 2 6 0 2.083636 -0.775573 -0.732611 3 6 0 2.084443 0.782105 -0.727807 4 6 0 1.133030 1.367028 0.295272 5 6 0 0.881030 0.704823 1.482722 6 6 0 0.884066 -0.706583 1.481350 7 1 0 0.999414 -2.444947 0.247386 8 1 0 3.096737 -1.137984 -0.510219 9 1 0 3.096396 1.141861 -0.495993 10 1 0 0.991034 2.445786 0.252066 11 1 0 0.462287 1.242741 2.329491 12 1 0 0.468104 -1.247931 2.327309 13 6 0 -0.758247 -0.692147 -0.825382 14 6 0 -0.759280 0.691216 -0.824212 15 1 0 -0.476848 -1.346082 -1.639370 16 1 0 -0.480738 1.346282 -1.638367 17 1 0 1.849071 -1.165291 -1.732348 18 1 0 1.857113 1.178240 -1.726628 19 6 0 -2.556640 -0.002620 0.326425 20 8 0 -1.774169 -1.145663 0.012892 21 8 0 -1.774579 1.142109 0.015853 22 1 0 -3.480723 -0.002160 -0.278687 23 1 0 -2.795765 -0.003744 1.393498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514673 0.000000 3 C 2.559476 1.557685 0.000000 4 C 2.732787 2.559479 1.514600 0.000000 5 C 2.402012 2.923275 2.518058 1.382771 0.000000 6 C 1.382774 2.518998 2.921896 2.401797 1.411411 7 H 1.088940 2.218725 3.541490 3.814616 3.385428 8 H 2.129446 1.098714 2.181473 3.283298 3.503871 9 H 3.278234 2.181335 1.098732 2.128758 3.002360 10 H 3.814571 3.541260 2.218903 1.088921 2.134846 11 H 3.377791 4.009842 3.491511 2.145551 1.087069 12 H 2.145322 3.492303 4.008408 3.377767 2.167276 13 C 2.301672 2.844621 3.203721 3.012141 3.156914 14 C 3.012702 3.200318 2.846808 2.300174 2.830680 15 H 2.517749 2.775567 3.452584 3.700744 3.974607 16 H 3.701690 3.449445 2.779850 2.518657 3.465123 17 H 2.155582 1.098351 2.203826 3.322137 3.843320 18 H 3.326655 2.203808 1.098292 2.155926 3.387741 19 C 3.937847 4.821948 4.823573 3.935806 3.695278 20 O 2.933428 3.946569 4.376507 3.852942 3.554545 21 O 3.853138 4.373045 3.946477 2.929650 3.065157 22 H 4.849177 5.636161 5.638072 4.846733 4.756814 23 H 4.305636 5.378161 5.379027 4.303550 3.745511 6 7 8 9 10 6 C 0.000000 7 H 2.134920 0.000000 8 H 3.008050 2.584740 0.000000 9 H 3.495860 4.220798 2.279889 0.000000 10 H 3.385264 4.890742 4.225928 2.586960 0.000000 11 H 2.167281 4.268807 4.546661 3.864203 2.458167 12 H 1.087073 2.457890 3.869544 4.537627 4.268915 13 C 2.831681 2.704166 3.893456 4.281397 3.750667 14 C 3.157538 3.751912 4.279420 3.895773 2.701942 15 H 3.464093 2.635660 3.753505 4.501694 4.484469 16 H 3.976126 4.485569 4.499180 3.760677 2.636049 17 H 3.386665 2.505750 1.746716 2.899542 4.208800 18 H 3.845842 4.214245 2.895032 1.746886 2.504395 19 C 3.697010 4.314711 5.826637 5.826065 4.311173 20 O 3.068449 3.071789 4.898922 5.405011 4.538949 21 O 3.554397 4.540442 5.404192 4.897794 3.066592 22 H 4.758711 5.129872 6.678824 6.679409 5.125500 23 H 3.747381 4.655796 6.295413 6.292865 4.652194 11 12 13 14 15 11 H 0.000000 12 H 2.490680 0.000000 13 C 3.897014 3.428162 0.000000 14 C 3.426696 3.898570 1.383364 0.000000 15 H 4.830717 4.078862 1.081384 2.212427 0.000000 16 H 4.079695 4.832890 2.212046 1.081455 2.692366 17 H 4.921414 4.288906 2.800814 3.327886 2.334787 18 H 4.289732 4.924435 3.339266 2.810171 3.439068 19 C 3.831073 3.834504 2.244176 2.244076 3.161451 20 O 4.009095 3.224093 1.393011 2.259396 2.110255 21 O 3.219723 4.010580 2.259448 1.392783 3.258061 22 H 4.888732 4.892484 2.861264 2.860877 3.561018 23 H 3.611747 3.615640 3.090115 3.090061 4.046916 16 17 18 19 20 16 H 0.000000 17 H 3.427074 0.000000 18 H 2.345543 2.343552 0.000000 19 C 3.160587 5.000064 5.009059 0.000000 20 O 3.257209 4.021706 4.648943 1.420251 0.000000 21 O 2.110013 4.638010 4.028242 1.420732 2.287775 22 H 3.559064 5.645592 5.655296 1.104576 2.074836 23 H 4.046495 5.717920 5.725517 1.093539 2.062453 21 22 23 21 O 0.000000 22 H 2.075339 0.000000 23 H 2.062451 1.807033 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 -1.103775 1.366255 0.288534 2 6 0 -2.081514 0.779312 -0.708341 3 6 0 -2.083876 -0.778371 -0.706907 4 6 0 -1.102118 -1.366530 0.285178 5 6 0 -0.813029 -0.707211 1.465764 6 6 0 -0.814563 0.704198 1.467560 7 1 0 -0.965869 2.445403 0.241512 8 1 0 -3.086907 1.142269 -0.454135 9 1 0 -3.088622 -1.137600 -0.444892 10 1 0 -0.962696 -2.445335 0.235279 11 1 0 -0.369055 -1.247429 2.298092 12 1 0 -0.372213 1.243247 2.301515 13 6 0 0.756084 0.693176 -0.888574 14 6 0 0.755640 -0.690186 -0.890449 15 1 0 0.450523 1.349197 -1.692104 16 1 0 0.451498 -1.343164 -1.697085 17 1 0 -1.877351 1.170998 -1.713962 18 1 0 -1.887776 -1.172530 -1.713102 19 6 0 2.588262 -0.000740 0.205925 20 8 0 1.797778 1.143796 -0.080926 21 8 0 1.795777 -1.143977 -0.082962 22 1 0 3.493316 -0.000810 -0.427295 23 1 0 2.860062 -0.002220 1.265146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537528 0.9990709 0.9274117 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 649.1605098976 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001271 0.000200 0.000299 Ang= -0.15 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) = -500.490585601 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000013746 0.000016915 -0.000023529 2 6 -0.000016337 0.000005959 0.000001500 3 6 0.000007174 -0.000025040 -0.000002885 4 6 -0.000008572 0.000020277 0.000020891 5 6 0.000031046 0.000002366 0.000024648 6 6 -0.000010794 -0.000011087 -0.000024072 7 1 -0.000015380 0.000005639 -0.000000274 8 1 0.000000349 0.000009393 0.000013016 9 1 0.000001135 0.000002818 -0.000011565 10 1 0.000000613 0.000001717 -0.000009275 11 1 -0.000004977 -0.000001575 -0.000005963 12 1 0.000002534 -0.000002007 0.000005288 13 6 -0.000128744 -0.000058283 0.000052996 14 6 0.000180525 0.000070474 -0.000071087 15 1 -0.000051144 0.000000458 -0.000015223 16 1 0.000055199 0.000006099 0.000028012 17 1 0.000019134 -0.000006273 -0.000001424 18 1 -0.000019687 -0.000008987 0.000000487 19 6 0.000033462 0.000194529 0.000046865 20 8 0.000143753 -0.000121696 -0.000027220 21 8 -0.000265659 -0.000096201 0.000002812 22 1 0.000023238 0.000011944 -0.000006153 23 1 0.000009385 -0.000017440 0.000002154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265659 RMS 0.000058670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124622 RMS 0.000023073 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 --- -0.04027 0.00043 0.00175 0.00332 0.00445 Eigenvalues --- 0.01413 0.01424 0.01591 0.01602 0.02212 Eigenvalues --- 0.02379 0.02487 0.02554 0.02926 0.03085 Eigenvalues --- 0.03647 0.04065 0.04259 0.04572 0.04671 Eigenvalues --- 0.04766 0.05267 0.05584 0.05968 0.07099 Eigenvalues --- 0.07296 0.08332 0.08406 0.08520 0.08892 Eigenvalues --- 0.09875 0.10311 0.10464 0.11552 0.11753 Eigenvalues --- 0.11799 0.13050 0.14837 0.18349 0.18379 Eigenvalues --- 0.24446 0.24989 0.25987 0.27250 0.28239 Eigenvalues --- 0.32106 0.32169 0.32205 0.32316 0.32603 Eigenvalues --- 0.33221 0.33538 0.34761 0.35110 0.35344 Eigenvalues --- 0.35423 0.35628 0.36066 0.36108 0.36971 Eigenvalues --- 0.38472 0.40940 0.44300 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60913 -0.57902 0.15105 -0.14730 -0.13117 D73 R17 D43 D34 D10 1 0.12644 0.12421 -0.11142 0.10688 0.10651 RFO step: Lambda0=3.864928901D-09 Lambda=-2.03117343D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184637 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00001 0.00000 -0.00012 -0.00012 2.86220 R2 2.61306 -0.00001 0.00000 -0.00003 -0.00003 2.61304 R3 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05777 R4 4.34953 0.00000 0.00000 -0.00046 -0.00046 4.34907 R5 2.94360 -0.00001 0.00000 -0.00004 -0.00004 2.94355 R6 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R7 2.07558 0.00000 0.00000 -0.00005 -0.00005 2.07554 R8 2.86218 0.00001 0.00000 0.00010 0.00010 2.86227 R9 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07629 R10 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 R11 2.61306 0.00001 0.00000 0.00003 0.00003 2.61309 R12 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R13 4.34670 -0.00001 0.00000 0.00067 0.00067 4.34737 R14 2.66718 0.00001 0.00000 0.00003 0.00003 2.66721 R15 2.05426 0.00000 0.00000 0.00001 0.00001 2.05428 R16 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R17 2.61418 0.00006 0.00000 0.00010 0.00010 2.61428 R18 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 R19 2.63241 -0.00007 0.00000 -0.00042 -0.00042 2.63199 R20 2.04365 0.00000 0.00000 -0.00009 -0.00009 2.04357 R21 2.63198 0.00012 0.00000 0.00033 0.00033 2.63231 R22 2.68389 0.00011 0.00000 0.00066 0.00066 2.68454 R23 2.68479 -0.00012 0.00000 -0.00058 -0.00058 2.68422 R24 2.08735 -0.00001 0.00000 -0.00008 -0.00008 2.08726 R25 2.06649 0.00000 0.00000 0.00005 0.00005 2.06654 A1 2.10673 -0.00001 0.00000 -0.00048 -0.00048 2.10626 A2 2.02345 0.00001 0.00000 0.00023 0.00023 2.02367 A3 1.64256 0.00001 0.00000 0.00122 0.00122 1.64378 A4 2.07695 0.00000 0.00000 -0.00003 -0.00003 2.07691 A5 1.69818 0.00001 0.00000 -0.00006 -0.00006 1.69812 A6 1.73694 -0.00001 0.00000 -0.00048 -0.00048 1.73647 A7 1.96912 0.00000 0.00000 0.00004 0.00003 1.96916 A8 1.88641 0.00000 0.00000 -0.00038 -0.00038 1.88603 A9 1.92240 0.00000 0.00000 0.00031 0.00031 1.92271 A10 1.90577 -0.00001 0.00000 -0.00015 -0.00015 1.90562 A11 1.93664 0.00000 0.00000 0.00006 0.00006 1.93670 A12 1.83809 0.00000 0.00000 0.00011 0.00011 1.83820 A13 1.96920 0.00001 0.00000 -0.00001 -0.00001 1.96919 A14 1.90557 0.00000 0.00000 0.00007 0.00007 1.90564 A15 1.93667 -0.00001 0.00000 -0.00005 -0.00004 1.93663 A16 1.88555 0.00000 0.00000 0.00036 0.00036 1.88591 A17 1.92302 0.00000 0.00000 -0.00027 -0.00027 1.92276 A18 1.83839 0.00000 0.00000 -0.00010 -0.00010 1.83829 A19 2.10551 -0.00001 0.00000 0.00039 0.00039 2.10590 A20 2.02383 0.00001 0.00000 -0.00017 -0.00017 2.02367 A21 1.64542 -0.00001 0.00000 -0.00131 -0.00132 1.64411 A22 2.07686 0.00000 0.00000 0.00012 0.00012 2.07698 A23 1.69846 0.00001 0.00000 0.00035 0.00035 1.69881 A24 1.73602 0.00000 0.00000 0.00012 0.00012 1.73614 A25 2.06880 -0.00001 0.00000 0.00008 0.00008 2.06888 A26 2.09687 0.00000 0.00000 -0.00015 -0.00015 2.09672 A27 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A28 2.06909 0.00001 0.00000 -0.00010 -0.00010 2.06899 A29 2.09648 0.00000 0.00000 0.00015 0.00015 2.09664 A30 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A31 1.86802 -0.00003 0.00000 0.00018 0.00018 1.86820 A32 1.54508 0.00002 0.00000 0.00073 0.00073 1.54581 A33 1.78559 -0.00001 0.00000 -0.00079 -0.00079 1.78480 A34 2.22125 -0.00001 0.00000 -0.00028 -0.00028 2.22098 A35 1.90129 0.00004 0.00000 0.00028 0.00028 1.90157 A36 2.03295 -0.00002 0.00000 -0.00015 -0.00015 2.03280 A37 1.86879 0.00002 0.00000 -0.00023 -0.00023 1.86857 A38 1.54733 -0.00002 0.00000 -0.00089 -0.00089 1.54644 A39 1.78344 0.00004 0.00000 0.00134 0.00135 1.78478 A40 2.22043 0.00001 0.00000 0.00034 0.00034 2.22077 A41 1.90159 -0.00005 0.00000 -0.00010 -0.00011 1.90148 A42 2.03279 0.00002 0.00000 -0.00027 -0.00026 2.03253 A43 1.87228 0.00003 0.00000 0.00027 0.00027 1.87255 A44 1.91804 -0.00002 0.00000 -0.00003 -0.00003 1.91801 A45 1.91247 -0.00001 0.00000 -0.00042 -0.00042 1.91205 A46 1.91817 -0.00002 0.00000 -0.00026 -0.00026 1.91791 A47 1.91188 0.00000 0.00000 0.00048 0.00049 1.91236 A48 1.93010 0.00001 0.00000 -0.00004 -0.00004 1.93007 A49 1.84692 -0.00002 0.00000 0.00018 0.00017 1.84709 A50 1.84656 0.00001 0.00000 0.00068 0.00068 1.84724 D1 -0.54584 -0.00001 0.00000 -0.00351 -0.00351 -0.54935 D2 1.56318 -0.00001 0.00000 -0.00393 -0.00393 1.55925 D3 -2.72046 -0.00001 0.00000 -0.00385 -0.00385 -2.72431 D4 3.00890 0.00000 0.00000 -0.00278 -0.00278 3.00612 D5 -1.16526 -0.00001 0.00000 -0.00321 -0.00321 -1.16847 D6 0.83428 -0.00001 0.00000 -0.00312 -0.00312 0.83116 D7 1.21697 0.00001 0.00000 -0.00291 -0.00291 1.21405 D8 -2.95720 0.00000 0.00000 -0.00334 -0.00334 -2.96054 D9 -0.95765 0.00000 0.00000 -0.00325 -0.00325 -0.96090 D10 0.58008 0.00000 0.00000 0.00064 0.00064 0.58072 D11 -2.81119 0.00000 0.00000 0.00077 0.00077 -2.81042 D12 -2.98706 0.00000 0.00000 -0.00005 -0.00005 -2.98711 D13 -0.09515 0.00000 0.00000 0.00008 0.00008 -0.09507 D14 -1.15155 -0.00001 0.00000 -0.00066 -0.00066 -1.15221 D15 1.74036 -0.00001 0.00000 -0.00053 -0.00052 1.73983 D16 -1.12687 0.00001 0.00000 0.00084 0.00084 -1.12603 D17 1.11989 0.00000 0.00000 0.00085 0.00085 1.12074 D18 -3.12473 -0.00001 0.00000 0.00081 0.00081 -3.12392 D19 0.99706 0.00001 0.00000 0.00058 0.00058 0.99764 D20 -3.03937 0.00000 0.00000 0.00059 0.00059 -3.03877 D21 -1.00080 -0.00002 0.00000 0.00055 0.00055 -1.00025 D22 3.11129 0.00001 0.00000 0.00041 0.00041 3.11170 D23 -0.92514 0.00000 0.00000 0.00042 0.00042 -0.92471 D24 1.11343 -0.00002 0.00000 0.00038 0.00038 1.11381 D25 -0.00591 0.00001 0.00000 0.00447 0.00447 -0.00144 D26 2.09086 0.00001 0.00000 0.00497 0.00497 2.09583 D27 -2.17363 0.00001 0.00000 0.00486 0.00486 -2.16876 D28 -2.10386 0.00001 0.00000 0.00503 0.00503 -2.09882 D29 -0.00709 0.00001 0.00000 0.00553 0.00553 -0.00156 D30 2.01161 0.00001 0.00000 0.00542 0.00543 2.01704 D31 2.16090 0.00001 0.00000 0.00495 0.00495 2.16585 D32 -2.02552 0.00001 0.00000 0.00545 0.00545 -2.02007 D33 -0.00682 0.00001 0.00000 0.00534 0.00534 -0.00147 D34 0.55490 0.00000 0.00000 -0.00333 -0.00333 0.55157 D35 -3.00222 0.00000 0.00000 -0.00243 -0.00243 -3.00465 D36 -1.20978 0.00000 0.00000 -0.00301 -0.00301 -1.21278 D37 -1.55333 0.00000 0.00000 -0.00366 -0.00366 -1.55699 D38 1.17274 0.00000 0.00000 -0.00276 -0.00276 1.16998 D39 2.96518 0.00000 0.00000 -0.00333 -0.00333 2.96185 D40 2.73009 -0.00001 0.00000 -0.00360 -0.00360 2.72649 D41 -0.82703 0.00000 0.00000 -0.00270 -0.00270 -0.82973 D42 0.96542 -0.00001 0.00000 -0.00327 -0.00327 0.96215 D43 -0.58162 0.00000 0.00000 0.00046 0.00046 -0.58116 D44 2.80918 0.00001 0.00000 0.00077 0.00077 2.80996 D45 2.98787 -0.00001 0.00000 -0.00040 -0.00040 2.98747 D46 0.09549 0.00000 0.00000 -0.00009 -0.00009 0.09540 D47 1.15330 -0.00001 0.00000 -0.00079 -0.00079 1.15251 D48 -1.73908 0.00000 0.00000 -0.00048 -0.00048 -1.73956 D49 1.12721 0.00001 0.00000 0.00087 0.00087 1.12809 D50 -1.11968 -0.00001 0.00000 0.00089 0.00089 -1.11879 D51 3.12475 -0.00003 0.00000 0.00126 0.00126 3.12601 D52 -0.99607 0.00001 0.00000 0.00067 0.00067 -0.99540 D53 3.04022 0.00000 0.00000 0.00069 0.00069 3.04091 D54 1.00146 -0.00002 0.00000 0.00106 0.00106 1.00252 D55 -3.11005 0.00001 0.00000 0.00042 0.00042 -3.10963 D56 0.92624 0.00000 0.00000 0.00044 0.00044 0.92668 D57 -1.11252 -0.00002 0.00000 0.00081 0.00081 -1.11171 D58 -0.00107 0.00001 0.00000 0.00087 0.00087 -0.00020 D59 -2.89390 0.00000 0.00000 0.00071 0.00071 -2.89318 D60 2.89227 0.00000 0.00000 0.00054 0.00054 2.89281 D61 -0.00055 -0.00001 0.00000 0.00038 0.00038 -0.00017 D62 -0.00075 -0.00001 0.00000 -0.00051 -0.00051 -0.00126 D63 1.77395 -0.00002 0.00000 -0.00174 -0.00174 1.77221 D64 -1.91730 -0.00004 0.00000 -0.00190 -0.00190 -1.91920 D65 -1.77216 -0.00001 0.00000 -0.00152 -0.00152 -1.77368 D66 0.00255 -0.00001 0.00000 -0.00274 -0.00274 -0.00020 D67 2.59448 -0.00004 0.00000 -0.00291 -0.00291 2.59157 D68 1.91777 -0.00003 0.00000 -0.00121 -0.00121 1.91656 D69 -2.59071 -0.00003 0.00000 -0.00244 -0.00244 -2.59315 D70 0.00123 -0.00005 0.00000 -0.00260 -0.00260 -0.00137 D71 2.16210 -0.00001 0.00000 -0.00022 -0.00022 2.16188 D72 0.18877 0.00002 0.00000 -0.00017 -0.00017 0.18860 D73 -2.47094 0.00000 0.00000 0.00017 0.00017 -2.47077 D74 -2.16394 0.00003 0.00000 0.00383 0.00383 -2.16010 D75 -0.19063 0.00005 0.00000 0.00416 0.00416 -0.18646 D76 2.46767 0.00003 0.00000 0.00422 0.00422 2.47189 D77 -0.30519 0.00000 0.00000 0.00275 0.00275 -0.30244 D78 1.77962 -0.00002 0.00000 0.00259 0.00259 1.78221 D79 -2.37936 -0.00002 0.00000 0.00225 0.00225 -2.37711 D80 0.30589 -0.00003 0.00000 -0.00426 -0.00426 0.30162 D81 -1.77884 -0.00002 0.00000 -0.00424 -0.00424 -1.78308 D82 2.38044 -0.00002 0.00000 -0.00434 -0.00434 2.37610 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008931 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-1.013606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136945 -1.365988 0.291861 2 6 0 2.084752 -0.775650 -0.731469 3 6 0 2.083424 0.782009 -0.728423 4 6 0 1.133128 1.366786 0.295852 5 6 0 0.880955 0.704037 1.482983 6 6 0 0.883061 -0.707384 1.480896 7 1 0 0.998143 -2.445059 0.246014 8 1 0 3.097708 -1.136278 -0.505493 9 1 0 3.095403 1.143488 -0.499461 10 1 0 0.991487 2.445614 0.253081 11 1 0 0.462463 1.241805 2.329980 12 1 0 0.466312 -1.248868 2.326385 13 6 0 -0.758301 -0.691697 -0.826153 14 6 0 -0.759034 0.691718 -0.825058 15 1 0 -0.477695 -1.345508 -1.640537 16 1 0 -0.478915 1.346945 -1.638481 17 1 0 1.853769 -1.166865 -1.731429 18 1 0 1.853240 1.176664 -1.727200 19 6 0 -2.556079 -0.002048 0.327030 20 8 0 -1.773584 -1.145238 0.012513 21 8 0 -1.776104 1.142797 0.013054 22 1 0 -3.481767 -0.002831 -0.275541 23 1 0 -2.792345 -0.002734 1.394769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514609 0.000000 3 C 2.559432 1.557662 0.000000 4 C 2.732779 2.559493 1.514650 0.000000 5 C 2.401938 2.922738 2.518398 1.382789 0.000000 6 C 1.382759 2.518587 2.922371 2.401883 1.411424 7 H 1.088927 2.218810 3.541374 3.814560 3.385355 8 H 2.129115 1.098725 2.181351 3.281319 3.500684 9 H 3.280124 2.181361 1.098723 2.129063 3.004493 10 H 3.814574 3.541343 2.218842 1.088927 2.134940 11 H 3.377787 4.009291 3.491812 2.145480 1.087076 12 H 2.145404 3.491956 4.008911 3.377774 2.167278 13 C 2.301430 2.845868 3.202618 3.012267 3.157110 14 C 3.012706 3.201413 2.845533 2.300529 2.831390 15 H 2.518261 2.777998 3.452189 3.701471 3.975291 16 H 3.700977 3.449706 2.777218 2.518080 3.464984 17 H 2.155733 1.098327 2.203831 3.323940 3.844357 18 H 3.324870 2.203771 1.098314 2.155794 3.387328 19 C 3.937004 4.822467 4.822211 3.935089 3.694318 20 O 2.932226 3.946754 4.374904 3.852210 3.553685 21 O 3.854554 4.375038 3.946633 2.931515 3.068088 22 H 4.848984 5.638373 5.638478 4.847639 4.756618 23 H 4.302812 5.376278 5.375583 4.300296 3.741717 6 7 8 9 10 6 C 0.000000 7 H 2.134875 0.000000 8 H 3.005720 2.585700 0.000000 9 H 3.498857 4.222784 2.279775 0.000000 10 H 3.385364 4.890683 4.223926 2.586178 0.000000 11 H 2.167299 4.268821 4.543094 3.866235 2.458156 12 H 1.087077 2.457979 3.867358 4.541024 4.268911 13 C 2.831393 2.703501 3.894776 4.280849 3.750897 14 C 3.157750 3.751565 4.279971 3.894457 2.702380 15 H 3.464419 2.635561 3.757074 4.501575 4.485185 16 H 3.975646 4.484676 4.499143 3.756929 2.635748 17 H 3.387097 2.505226 1.746779 2.897780 4.210916 18 H 3.844836 4.212083 2.896717 1.746829 2.504868 19 C 3.695482 4.313625 5.826224 5.825340 4.310655 20 O 3.066859 3.070265 4.898765 5.404389 4.538470 21 O 3.556527 4.541302 5.405286 4.898393 3.068307 22 H 4.757435 5.128946 6.680350 6.680072 5.126825 23 H 3.743335 4.653213 6.291951 6.290271 4.649220 11 12 13 14 15 11 H 0.000000 12 H 2.490679 0.000000 13 C 3.897418 3.427625 0.000000 14 C 3.427669 3.898582 1.383416 0.000000 15 H 4.831468 4.078843 1.081402 2.212340 0.000000 16 H 4.079942 4.832377 2.212237 1.081409 2.692453 17 H 4.922648 4.289244 2.805035 3.332053 2.340064 18 H 4.289430 4.923244 3.335087 2.805889 3.435421 19 C 3.830219 3.832340 2.244427 2.244546 3.161627 20 O 4.008558 3.222092 1.392789 2.259479 2.109979 21 O 3.223217 4.012479 2.259548 1.392959 3.257589 22 H 4.888232 4.889781 2.862687 2.863152 3.562365 23 H 3.607947 3.611039 3.089417 3.089377 4.046446 16 17 18 19 20 16 H 0.000000 17 H 3.430640 0.000000 18 H 2.340046 2.343533 0.000000 19 C 3.161902 5.004080 5.005129 0.000000 20 O 3.257749 4.024860 4.644533 1.420599 0.000000 21 O 2.109963 4.642600 4.025142 1.420426 2.288036 22 H 3.563232 5.651772 5.653391 1.104532 2.075080 23 H 4.046504 5.719676 5.720064 1.093567 2.062479 21 22 23 21 O 0.000000 22 H 2.074858 0.000000 23 H 2.062552 1.806997 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 -1.103909 1.366659 0.285123 2 6 0 -2.082937 0.777049 -0.708810 3 6 0 -2.082540 -0.780610 -0.705939 4 6 0 -1.101767 -1.366117 0.288764 5 6 0 -0.812994 -0.703658 1.467689 6 6 0 -0.814235 0.707764 1.465788 7 1 0 -0.965864 2.445644 0.235148 8 1 0 -3.088276 1.138316 -0.451950 9 1 0 -3.087286 -1.141452 -0.446186 10 1 0 -0.962208 -2.445033 0.241591 11 1 0 -0.369165 -1.241790 2.301454 12 1 0 -0.371485 1.248887 2.298191 13 6 0 0.755839 0.691246 -0.890349 14 6 0 0.755696 -0.692169 -0.889396 15 1 0 0.450903 1.345327 -1.695721 16 1 0 0.450417 -1.347126 -1.693934 17 1 0 -1.882367 1.168218 -1.715329 18 1 0 -1.883248 -1.175311 -1.711319 19 6 0 2.587568 0.000300 0.207290 20 8 0 1.796578 1.144035 -0.083067 21 8 0 1.797609 -1.144001 -0.082798 22 1 0 3.494407 0.000542 -0.423291 23 1 0 2.856358 0.000719 1.267309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534787 0.9990816 0.9274492 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 649.1510876459 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001047 -0.000007 -0.000185 Ang= 0.12 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) = -500.490586453 A.U. after 8 cycles NFock= 8 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 -0.000010255 -0.000002063 0.000001685 2 6 0.000003594 0.000004080 -0.000001036 3 6 -0.000000699 0.000000256 0.000000027 4 6 0.000001043 -0.000001391 -0.000016384 5 6 -0.000002384 -0.000001554 -0.000001203 6 6 0.000006563 -0.000000091 0.000007520 7 1 -0.000000025 -0.000000947 -0.000002927 8 1 0.000000307 0.000001207 -0.000001501 9 1 -0.000000218 -0.000000394 -0.000001530 10 1 -0.000002794 -0.000001199 0.000001710 11 1 0.000001975 0.000000248 0.000001381 12 1 0.000001056 -0.000000084 -0.000000979 13 6 0.000057468 -0.000003668 0.000007846 14 6 -0.000057047 -0.000002787 0.000005785 15 1 0.000010902 -0.000001946 0.000004181 16 1 -0.000010532 -0.000001005 -0.000003003 17 1 -0.000002429 -0.000000162 -0.000000735 18 1 0.000000580 0.000000072 -0.000001016 19 6 0.000008222 -0.000053985 0.000002390 20 8 -0.000066301 0.000027788 -0.000013446 21 8 0.000058181 0.000038792 0.000008500 22 1 0.000000148 -0.000007798 0.000001985 23 1 0.000002647 0.000006631 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066301 RMS 0.000017411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035669 RMS 0.000006413 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 --- -0.04028 -0.00010 0.00166 0.00348 0.00503 Eigenvalues --- 0.01413 0.01426 0.01590 0.01606 0.02235 Eigenvalues --- 0.02380 0.02488 0.02554 0.02981 0.03088 Eigenvalues --- 0.03648 0.04065 0.04259 0.04572 0.04673 Eigenvalues --- 0.04766 0.05267 0.05577 0.05968 0.07099 Eigenvalues --- 0.07296 0.08332 0.08406 0.08517 0.08891 Eigenvalues --- 0.09875 0.10311 0.10513 0.11554 0.11753 Eigenvalues --- 0.11799 0.13066 0.14856 0.18350 0.18382 Eigenvalues --- 0.24449 0.24990 0.26004 0.27248 0.28247 Eigenvalues --- 0.32111 0.32203 0.32213 0.32316 0.32604 Eigenvalues --- 0.33221 0.33538 0.34761 0.35111 0.35344 Eigenvalues --- 0.35423 0.35628 0.36067 0.36109 0.36972 Eigenvalues --- 0.38473 0.40945 0.44302 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60938 -0.57858 0.15011 -0.14849 -0.13029 D73 R17 D43 D10 D34 1 0.12746 0.12414 -0.11140 0.10676 0.10619 RFO step: Lambda0=9.195111929D-10 Lambda=-9.61286188D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.10181444 RMS(Int)= 0.03101263 Iteration 2 RMS(Cart)= 0.02696134 RMS(Int)= 0.00251683 Iteration 3 RMS(Cart)= 0.00082576 RMS(Int)= 0.00239380 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00239380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86220 0.00000 0.00000 0.00468 0.00422 2.86641 R2 2.61304 0.00000 0.00000 0.00449 0.00536 2.61839 R3 2.05777 0.00000 0.00000 -0.00016 -0.00016 2.05761 R4 4.34907 -0.00001 0.00000 -0.14827 -0.14848 4.20060 R5 2.94355 0.00000 0.00000 -0.00012 -0.00145 2.94210 R6 2.07629 0.00000 0.00000 -0.00011 -0.00011 2.07618 R7 2.07554 0.00000 0.00000 -0.00241 -0.00241 2.07313 R8 2.86227 0.00000 0.00000 -0.00394 -0.00451 2.85776 R9 2.07629 0.00000 0.00000 0.00010 0.00010 2.07639 R10 2.07551 0.00000 0.00000 0.00254 0.00254 2.07805 R11 2.61309 0.00000 0.00000 -0.00309 -0.00213 2.61096 R12 2.05777 0.00000 0.00000 0.00011 0.00011 2.05788 R13 4.34737 0.00000 0.00000 0.14308 0.14294 4.49031 R14 2.66721 0.00000 0.00000 -0.00057 0.00134 2.66854 R15 2.05428 0.00000 0.00000 0.00065 0.00065 2.05492 R16 2.05428 0.00000 0.00000 -0.00054 -0.00054 2.05373 R17 2.61428 0.00000 0.00000 -0.00055 -0.00281 2.61147 R18 2.04355 0.00000 0.00000 0.00145 0.00145 2.04500 R19 2.63199 0.00002 0.00000 0.01795 0.01704 2.64903 R20 2.04357 0.00000 0.00000 -0.00168 -0.00168 2.04189 R21 2.63231 -0.00002 0.00000 -0.02346 -0.02369 2.60863 R22 2.68454 -0.00004 0.00000 -0.01423 -0.01310 2.67144 R23 2.68422 0.00003 0.00000 0.01711 0.01872 2.70294 R24 2.08726 0.00000 0.00000 -0.00072 -0.00072 2.08655 R25 2.06654 0.00000 0.00000 0.00147 0.00147 2.06801 A1 2.10626 0.00000 0.00000 -0.03736 -0.04298 2.06327 A2 2.02367 0.00000 0.00000 0.00064 0.00259 2.02627 A3 1.64378 0.00000 0.00000 0.05778 0.05694 1.70072 A4 2.07691 0.00000 0.00000 0.00458 0.00479 2.08170 A5 1.69812 0.00000 0.00000 0.04392 0.04536 1.74348 A6 1.73647 0.00000 0.00000 -0.02584 -0.02495 1.71152 A7 1.96916 0.00000 0.00000 0.00441 -0.00955 1.95961 A8 1.88603 0.00000 0.00000 -0.02010 -0.01644 1.86959 A9 1.92271 0.00000 0.00000 0.01078 0.01573 1.93844 A10 1.90562 0.00000 0.00000 -0.00188 0.00249 1.90811 A11 1.93670 0.00000 0.00000 -0.00364 0.00012 1.93682 A12 1.83820 0.00000 0.00000 0.01014 0.00808 1.84628 A13 1.96919 0.00000 0.00000 -0.00430 -0.01689 1.95230 A14 1.90564 0.00000 0.00000 0.00064 0.00535 1.91099 A15 1.93663 0.00000 0.00000 0.00373 0.00650 1.94313 A16 1.88591 0.00000 0.00000 0.02025 0.02437 1.91028 A17 1.92276 0.00000 0.00000 -0.01037 -0.00663 1.91613 A18 1.83829 0.00000 0.00000 -0.00965 -0.01156 1.82673 A19 2.10590 0.00000 0.00000 0.03501 0.02912 2.13502 A20 2.02367 0.00000 0.00000 -0.00147 0.00069 2.02436 A21 1.64411 0.00000 0.00000 -0.05882 -0.06029 1.58382 A22 2.07698 0.00000 0.00000 -0.00264 -0.00213 2.07485 A23 1.69881 0.00000 0.00000 -0.03874 -0.03716 1.66165 A24 1.73614 0.00000 0.00000 0.02454 0.02565 1.76179 A25 2.06888 0.00000 0.00000 0.01313 0.01053 2.07941 A26 2.09672 0.00000 0.00000 -0.01013 -0.00887 2.08785 A27 2.09026 0.00000 0.00000 -0.00228 -0.00085 2.08941 A28 2.06899 0.00000 0.00000 -0.01323 -0.01598 2.05301 A29 2.09664 0.00000 0.00000 0.01010 0.01138 2.10802 A30 2.09023 0.00000 0.00000 0.00296 0.00447 2.09470 A31 1.86820 0.00001 0.00000 0.03902 0.03452 1.90272 A32 1.54581 0.00000 0.00000 0.04426 0.04625 1.59206 A33 1.78480 0.00001 0.00000 -0.01661 -0.01326 1.77154 A34 2.22098 0.00000 0.00000 -0.01897 -0.02035 2.20062 A35 1.90157 -0.00001 0.00000 -0.00582 -0.00740 1.89416 A36 2.03280 0.00000 0.00000 -0.01413 -0.01408 2.01872 A37 1.86857 -0.00001 0.00000 -0.03841 -0.04338 1.82519 A38 1.54644 0.00000 0.00000 -0.04390 -0.04178 1.50467 A39 1.78478 -0.00001 0.00000 0.03018 0.03347 1.81825 A40 2.22077 0.00000 0.00000 0.01215 0.01048 2.23125 A41 1.90148 0.00001 0.00000 0.01059 0.00997 1.91145 A42 2.03253 -0.00001 0.00000 0.00872 0.00907 2.04160 A43 1.87255 0.00001 0.00000 0.00439 0.00359 1.87614 A44 1.91801 -0.00001 0.00000 -0.00078 -0.00042 1.91759 A45 1.91205 0.00000 0.00000 0.01389 0.01392 1.92597 A46 1.91791 0.00000 0.00000 0.00296 0.00341 1.92132 A47 1.91236 0.00000 0.00000 -0.01619 -0.01628 1.89609 A48 1.93007 0.00000 0.00000 -0.00403 -0.00408 1.92599 A49 1.84709 0.00000 0.00000 0.01476 0.01044 1.85753 A50 1.84724 -0.00001 0.00000 0.00247 -0.00011 1.84713 D1 -0.54935 0.00000 0.00000 -0.24006 -0.23943 -0.78878 D2 1.55925 0.00000 0.00000 -0.25339 -0.25315 1.30609 D3 -2.72431 0.00000 0.00000 -0.24677 -0.24453 -2.96883 D4 3.00612 0.00000 0.00000 -0.15890 -0.15991 2.84621 D5 -1.16847 0.00000 0.00000 -0.17224 -0.17363 -1.34211 D6 0.83116 0.00000 0.00000 -0.16562 -0.16501 0.66615 D7 1.21405 0.00000 0.00000 -0.15967 -0.16200 1.05205 D8 -2.96054 0.00000 0.00000 -0.17300 -0.17573 -3.13626 D9 -0.96090 0.00000 0.00000 -0.16638 -0.16710 -1.12801 D10 0.58072 0.00000 0.00000 0.05434 0.05161 0.63234 D11 -2.81042 0.00000 0.00000 0.05391 0.05162 -2.75880 D12 -2.98711 0.00000 0.00000 -0.03056 -0.03148 -3.01859 D13 -0.09507 0.00000 0.00000 -0.03100 -0.03148 -0.12654 D14 -1.15221 0.00000 0.00000 -0.03296 -0.03154 -1.18375 D15 1.73983 0.00000 0.00000 -0.03340 -0.03153 1.70830 D16 -1.12603 0.00000 0.00000 -0.09792 -0.09754 -1.22357 D17 1.12074 0.00000 0.00000 -0.09333 -0.09135 1.02940 D18 -3.12392 0.00000 0.00000 -0.09897 -0.09634 3.06293 D19 0.99764 0.00000 0.00000 -0.11755 -0.11893 0.87871 D20 -3.03877 0.00000 0.00000 -0.11296 -0.11273 3.13168 D21 -1.00025 0.00000 0.00000 -0.11860 -0.11772 -1.11797 D22 3.11170 0.00000 0.00000 -0.10727 -0.10828 3.00342 D23 -0.92471 0.00000 0.00000 -0.10268 -0.10209 -1.02680 D24 1.11381 0.00000 0.00000 -0.10832 -0.10708 1.00673 D25 -0.00144 0.00000 0.00000 0.30513 0.30397 0.30253 D26 2.09583 0.00000 0.00000 0.32836 0.32740 2.42323 D27 -2.16876 0.00000 0.00000 0.31915 0.32026 -1.84851 D28 -2.09882 0.00000 0.00000 0.32896 0.32901 -1.76981 D29 -0.00156 0.00000 0.00000 0.35220 0.35244 0.35088 D30 2.01704 0.00000 0.00000 0.34299 0.34529 2.36233 D31 2.16585 0.00000 0.00000 0.31984 0.31763 2.48348 D32 -2.02007 0.00000 0.00000 0.34308 0.34106 -1.67901 D33 -0.00147 0.00000 0.00000 0.33387 0.33391 0.33244 D34 0.55157 0.00000 0.00000 -0.23511 -0.23441 0.31716 D35 -3.00465 0.00000 0.00000 -0.15687 -0.15497 3.12356 D36 -1.21278 0.00000 0.00000 -0.15978 -0.15674 -1.36952 D37 -1.55699 0.00000 0.00000 -0.24706 -0.24696 -1.80395 D38 1.16998 0.00000 0.00000 -0.16882 -0.16752 1.00245 D39 2.96185 0.00000 0.00000 -0.17173 -0.16929 2.79256 D40 2.72649 0.00000 0.00000 -0.24133 -0.24310 2.48340 D41 -0.82973 0.00000 0.00000 -0.16308 -0.16366 -0.99339 D42 0.96215 0.00000 0.00000 -0.16600 -0.16543 0.79672 D43 -0.58116 0.00000 0.00000 0.04902 0.05163 -0.52953 D44 2.80996 0.00000 0.00000 0.04610 0.04809 2.85805 D45 2.98747 0.00000 0.00000 -0.03221 -0.03095 2.95652 D46 0.09540 0.00000 0.00000 -0.03513 -0.03449 0.06092 D47 1.15251 0.00000 0.00000 -0.03677 -0.03805 1.11446 D48 -1.73956 0.00000 0.00000 -0.03970 -0.04159 -1.78115 D49 1.12809 0.00000 0.00000 -0.09750 -0.09788 1.03020 D50 -1.11879 0.00000 0.00000 -0.08581 -0.08806 -1.20685 D51 3.12601 0.00001 0.00000 -0.08710 -0.08963 3.03637 D52 -0.99540 0.00000 0.00000 -0.11530 -0.11350 -1.10890 D53 3.04091 0.00000 0.00000 -0.10361 -0.10368 2.93723 D54 1.00252 0.00001 0.00000 -0.10489 -0.10525 0.89727 D55 -3.10963 0.00000 0.00000 -0.10814 -0.10709 3.06647 D56 0.92668 0.00000 0.00000 -0.09645 -0.09726 0.82942 D57 -1.11171 0.00001 0.00000 -0.09774 -0.09884 -1.21055 D58 -0.00020 0.00000 0.00000 0.03652 0.03634 0.03614 D59 -2.89318 0.00000 0.00000 0.03590 0.03529 -2.85789 D60 2.89281 0.00000 0.00000 0.03827 0.03871 2.93152 D61 -0.00017 0.00000 0.00000 0.03764 0.03766 0.03749 D62 -0.00126 0.00000 0.00000 0.13782 0.13743 0.13617 D63 1.77221 0.00000 0.00000 0.05243 0.05055 1.82276 D64 -1.91920 0.00001 0.00000 0.11665 0.11558 -1.80363 D65 -1.77368 0.00000 0.00000 0.05463 0.05625 -1.71742 D66 -0.00020 0.00000 0.00000 -0.03076 -0.03063 -0.03083 D67 2.59157 0.00001 0.00000 0.03346 0.03440 2.62597 D68 1.91656 0.00001 0.00000 0.13469 0.13515 2.05171 D69 -2.59315 0.00001 0.00000 0.04930 0.04826 -2.54489 D70 -0.00137 0.00002 0.00000 0.11352 0.11329 0.11191 D71 2.16188 -0.00001 0.00000 -0.09835 -0.10181 2.06006 D72 0.18860 -0.00001 0.00000 -0.13226 -0.13158 0.05702 D73 -2.47077 -0.00001 0.00000 -0.05983 -0.05941 -2.53018 D74 -2.16010 -0.00001 0.00000 -0.01902 -0.01567 -2.17577 D75 -0.18646 -0.00001 0.00000 -0.04410 -0.04495 -0.23141 D76 2.47189 0.00000 0.00000 0.01345 0.01259 2.48449 D77 -0.30244 0.00001 0.00000 0.10526 0.10464 -0.19780 D78 1.78221 0.00001 0.00000 0.11097 0.11064 1.89285 D79 -2.37711 0.00001 0.00000 0.11443 0.11435 -2.26277 D80 0.30162 0.00000 0.00000 -0.03810 -0.03767 0.26395 D81 -1.78308 0.00001 0.00000 -0.04142 -0.04124 -1.82432 D82 2.37610 0.00001 0.00000 -0.02788 -0.02799 2.34811 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.553028 0.001800 NO RMS Displacement 0.118964 0.001200 NO Predicted change in Energy=-1.141464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039269 -1.341277 0.274384 2 6 0 2.115195 -0.801131 -0.648344 3 6 0 2.042975 0.747012 -0.796518 4 6 0 1.222433 1.380346 0.304636 5 6 0 0.935223 0.721163 1.484456 6 6 0 0.815956 -0.685889 1.474580 7 1 0 0.842610 -2.410076 0.206775 8 1 0 3.084576 -1.079889 -0.212843 9 1 0 3.059232 1.164527 -0.781873 10 1 0 1.142171 2.465984 0.275724 11 1 0 0.580770 1.286138 2.343319 12 1 0 0.339971 -1.197031 2.307217 13 6 0 -0.718505 -0.626967 -0.883673 14 6 0 -0.790158 0.749922 -0.789996 15 1 0 -0.404774 -1.191292 -1.752120 16 1 0 -0.525917 1.480093 -1.541362 17 1 0 2.076431 -1.291649 -1.628862 18 1 0 1.637157 1.036571 -1.776680 19 6 0 -2.542898 -0.090652 0.328106 20 8 0 -1.778744 -1.179031 -0.151430 21 8 0 -1.784061 1.100438 0.101559 22 1 0 -3.502737 -0.037776 -0.215093 23 1 0 -2.719211 -0.193824 1.403214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516839 0.000000 3 C 2.552490 1.556894 0.000000 4 C 2.727947 2.542447 1.512263 0.000000 5 C 2.393482 2.873769 2.535867 1.381661 0.000000 6 C 1.385594 2.491608 2.952400 2.409009 1.412133 7 H 1.088843 2.222477 3.523447 3.810662 3.383150 8 H 2.118725 1.098666 2.182471 3.128597 3.277855 9 H 3.387475 2.184685 1.098778 2.144973 3.137552 10 H 3.808651 3.531957 2.217209 1.088984 2.132665 11 H 3.375503 3.957424 3.505321 2.139354 1.087419 12 H 2.154584 3.470374 4.038898 3.381116 2.170422 13 C 2.222860 2.848784 3.085641 3.034571 3.187523 14 C 2.975369 3.296500 2.833142 2.376169 2.854978 15 H 2.492885 2.778631 3.265221 3.673060 3.991052 16 H 3.702279 3.602352 2.773338 2.544481 3.444775 17 H 2.168067 1.097054 2.202284 3.406947 3.878984 18 H 3.196638 2.208803 1.099659 2.149896 3.350701 19 C 3.794584 4.812075 4.795486 4.042537 3.754133 20 O 2.854617 3.943665 4.327969 3.970576 3.694926 21 O 3.736714 4.402558 3.946853 3.026317 3.074208 22 H 4.750634 5.686087 5.631062 4.960688 4.812478 23 H 4.088652 5.286700 5.329390 4.384227 3.768115 6 7 8 9 10 6 C 0.000000 7 H 2.140295 0.000000 8 H 2.854693 2.640433 0.000000 9 H 3.680749 4.320721 2.315566 0.000000 10 H 3.387916 4.885740 4.072450 2.547042 0.000000 11 H 2.167697 4.277310 4.289650 3.990537 2.445845 12 H 1.086789 2.477092 3.727906 4.744873 4.264759 13 C 2.814143 2.608761 3.888261 4.182237 3.791129 14 C 3.125614 3.693924 4.323758 3.871662 2.795447 15 H 3.486719 2.622722 3.815409 4.300070 4.458795 16 H 3.948166 4.479092 4.621053 3.678274 2.656369 17 H 3.403983 2.478458 1.751088 2.777785 4.315100 18 H 3.769872 4.055216 3.003334 1.740204 2.549626 19 C 3.598695 4.105620 5.739310 5.847340 4.485406 20 O 3.101542 2.918096 4.864718 5.412553 4.690451 21 O 3.440384 4.385679 5.343810 4.923621 3.233864 22 H 4.682538 4.968685 6.669236 6.695238 5.299517 23 H 3.569961 4.362317 6.089392 6.325356 4.822456 11 12 13 14 15 11 H 0.000000 12 H 2.495078 0.000000 13 C 3.970083 3.409857 0.000000 14 C 3.461883 3.828909 1.381931 0.000000 15 H 4.886878 4.127093 1.082169 2.200572 0.000000 16 H 4.043900 4.767423 2.215705 1.080521 2.682423 17 H 4.965905 4.303134 2.967958 3.617878 2.486291 18 H 4.260590 4.832172 3.018934 2.635825 3.022161 19 C 3.964081 3.667682 2.254872 2.242501 3.179673 20 O 4.227072 3.245647 1.401807 2.259630 2.109539 21 O 3.263801 3.828159 2.256107 1.380425 3.254318 22 H 4.997325 4.740499 2.923370 2.882545 3.645604 23 H 3.736838 3.343985 3.069249 3.069539 4.038279 16 17 18 19 20 16 H 0.000000 17 H 3.802949 0.000000 18 H 2.220580 2.373904 0.000000 19 C 3.167075 5.158518 4.813898 0.000000 20 O 3.251527 4.130117 4.383915 1.413666 0.000000 21 O 2.103867 4.860024 3.903408 1.430333 2.293471 22 H 3.595049 5.890506 5.478256 1.104153 2.068494 23 H 4.035228 5.779004 5.532047 1.094345 2.066888 21 22 23 21 O 0.000000 22 H 2.085581 0.000000 23 H 2.060079 1.804767 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 -0.973990 1.333114 0.395607 2 6 0 -2.085123 0.912951 -0.547604 3 6 0 -2.059002 -0.614654 -0.847032 4 6 0 -1.231382 -1.372969 0.166350 5 6 0 -0.899327 -0.839584 1.396890 6 6 0 -0.741569 0.558252 1.520526 7 1 0 -0.749530 2.398106 0.427029 8 1 0 -3.036286 1.172218 -0.062696 9 1 0 -3.085787 -1.005839 -0.847210 10 1 0 -1.181759 -2.452274 0.030244 11 1 0 -0.541127 -1.494475 2.187643 12 1 0 -0.232844 0.973487 2.386488 13 6 0 0.736607 0.691178 -0.870441 14 6 0 0.772388 -0.689645 -0.912610 15 1 0 0.418868 1.345332 -1.671824 16 1 0 0.471082 -1.336069 -1.724322 17 1 0 -2.055179 1.495725 -1.476585 18 1 0 -1.683738 -0.817274 -1.860625 19 6 0 2.572631 -0.006731 0.236984 20 8 0 1.828056 1.142193 -0.115201 21 8 0 1.776284 -1.150492 -0.084730 22 1 0 3.518035 -0.030512 -0.332928 23 1 0 2.776147 -0.013502 1.312216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555659 1.0003700 0.9305189 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 649.6625745705 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= 1.15D-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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999037 -0.041856 0.001148 0.013096 Ang= -5.03 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) = -500.489557986 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.000956385 -0.001524201 -0.000389669 2 6 -0.000433401 0.002069370 -0.001142379 3 6 0.000843510 -0.002256920 -0.000423352 4 6 -0.001212472 0.001254627 -0.000174487 5 6 -0.000026464 -0.000650481 0.000672084 6 6 -0.000875445 0.001557646 -0.000052783 7 1 -0.000172489 0.000016442 0.000599551 8 1 0.000386299 0.000676633 -0.000357134 9 1 0.000375307 -0.000728925 0.001128121 10 1 0.000121558 0.000081330 0.000087803 11 1 -0.000076965 -0.000044688 -0.000052027 12 1 0.000000743 0.000051020 0.000160606 13 6 -0.002927096 -0.002219990 -0.000351423 14 6 0.004344188 0.002516139 -0.000731585 15 1 -0.001018227 -0.000107471 -0.000122334 16 1 0.000659180 0.000398400 0.000562329 17 1 -0.000591079 0.000443158 -0.000324731 18 1 0.000580289 -0.000423859 -0.000341785 19 6 -0.000495203 0.003685431 0.001519888 20 8 0.003716940 -0.002040544 0.000072385 21 8 -0.004435472 -0.002827979 -0.000055352 22 1 0.000383190 0.000664515 -0.000170714 23 1 -0.000103274 -0.000589655 -0.000113013 ------------------------------------------------------------------- Cartesian Forces: Max 0.004435472 RMS 0.001376995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710943 RMS 0.000582709 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04024 0.00091 0.00167 0.00348 0.00503 Eigenvalues --- 0.01413 0.01426 0.01591 0.01607 0.02238 Eigenvalues --- 0.02381 0.02487 0.02551 0.02988 0.03086 Eigenvalues --- 0.03635 0.04057 0.04257 0.04560 0.04666 Eigenvalues --- 0.04760 0.05264 0.05572 0.05957 0.07093 Eigenvalues --- 0.07296 0.08326 0.08386 0.08519 0.08859 Eigenvalues --- 0.09890 0.10310 0.10550 0.11557 0.11744 Eigenvalues --- 0.11790 0.13032 0.14844 0.18161 0.18319 Eigenvalues --- 0.24404 0.24738 0.26186 0.27167 0.28393 Eigenvalues --- 0.32114 0.32243 0.32322 0.32468 0.32626 Eigenvalues --- 0.33210 0.33535 0.34749 0.35096 0.35344 Eigenvalues --- 0.35420 0.35627 0.36073 0.36116 0.36928 Eigenvalues --- 0.38473 0.41000 0.44230 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D73 1 0.60538 0.58225 -0.15082 0.14707 -0.12906 D76 R17 D43 D44 D10 1 0.12852 -0.12387 0.11300 0.10799 -0.10494 RFO step: Lambda0=9.625733979D-06 Lambda=-1.29800279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04841919 RMS(Int)= 0.00146675 Iteration 2 RMS(Cart)= 0.00179081 RMS(Int)= 0.00044176 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00044176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86641 0.00107 0.00000 -0.00128 -0.00142 2.86500 R2 2.61839 0.00083 0.00000 -0.00195 -0.00181 2.61659 R3 2.05761 -0.00002 0.00000 -0.00022 -0.00022 2.05739 R4 4.20060 -0.00007 0.00000 0.08128 0.08132 4.28192 R5 2.94210 -0.00219 0.00000 -0.00416 -0.00447 2.93763 R6 2.07618 0.00003 0.00000 0.00034 0.00034 2.07652 R7 2.07313 0.00011 0.00000 0.00090 0.00090 2.07403 R8 2.85776 0.00151 0.00000 0.00552 0.00541 2.86317 R9 2.07639 0.00009 0.00000 -0.00012 -0.00012 2.07627 R10 2.07805 -0.00002 0.00000 -0.00104 -0.00104 2.07701 R11 2.61096 0.00033 0.00000 0.00132 0.00154 2.61250 R12 2.05788 0.00007 0.00000 0.00004 0.00004 2.05792 R13 4.49031 -0.00048 0.00000 -0.06996 -0.07003 4.42027 R14 2.66854 -0.00075 0.00000 -0.00186 -0.00148 2.66706 R15 2.05492 -0.00004 0.00000 -0.00039 -0.00039 2.05453 R16 2.05373 0.00010 0.00000 0.00049 0.00049 2.05422 R17 2.61147 0.00173 0.00000 0.00510 0.00472 2.61619 R18 2.04500 -0.00014 0.00000 -0.00088 -0.00088 2.04413 R19 2.64903 -0.00123 0.00000 -0.01137 -0.01154 2.63749 R20 2.04189 0.00004 0.00000 0.00041 0.00041 2.04229 R21 2.60863 0.00223 0.00000 0.01651 0.01647 2.62509 R22 2.67144 0.00271 0.00000 0.01264 0.01286 2.68430 R23 2.70294 -0.00205 0.00000 -0.01677 -0.01647 2.68647 R24 2.08655 -0.00022 0.00000 0.00004 0.00004 2.08658 R25 2.06801 -0.00004 0.00000 -0.00087 -0.00087 2.06714 A1 2.06327 -0.00036 0.00000 0.02075 0.01948 2.08275 A2 2.02627 0.00055 0.00000 0.00396 0.00425 2.03051 A3 1.70072 0.00022 0.00000 -0.02308 -0.02297 1.67775 A4 2.08170 -0.00011 0.00000 -0.00462 -0.00463 2.07708 A5 1.74348 -0.00023 0.00000 -0.02725 -0.02698 1.71650 A6 1.71152 -0.00014 0.00000 0.01006 0.01017 1.72169 A7 1.95961 0.00041 0.00000 0.01016 0.00770 1.96731 A8 1.86959 0.00019 0.00000 0.00527 0.00591 1.87550 A9 1.93844 0.00012 0.00000 -0.00590 -0.00499 1.93345 A10 1.90811 -0.00083 0.00000 -0.00829 -0.00744 1.90067 A11 1.93682 -0.00018 0.00000 -0.00109 -0.00051 1.93632 A12 1.84628 0.00027 0.00000 -0.00073 -0.00111 1.84517 A13 1.95230 0.00031 0.00000 0.01562 0.01340 1.96569 A14 1.91099 -0.00043 0.00000 -0.00665 -0.00576 1.90524 A15 1.94313 -0.00050 0.00000 -0.00604 -0.00559 1.93754 A16 1.91028 -0.00001 0.00000 -0.01363 -0.01284 1.89744 A17 1.91613 0.00030 0.00000 0.00164 0.00227 1.91840 A18 1.82673 0.00032 0.00000 0.00808 0.00772 1.83445 A19 2.13502 -0.00037 0.00000 -0.01198 -0.01294 2.12208 A20 2.02436 0.00044 0.00000 -0.00162 -0.00135 2.02301 A21 1.58382 0.00016 0.00000 0.02915 0.02878 1.61260 A22 2.07485 -0.00010 0.00000 0.00202 0.00204 2.07689 A23 1.66165 -0.00031 0.00000 0.01219 0.01247 1.67412 A24 1.76179 0.00024 0.00000 -0.00777 -0.00752 1.75427 A25 2.07941 0.00003 0.00000 -0.00437 -0.00480 2.07461 A26 2.08785 0.00003 0.00000 0.00366 0.00387 2.09171 A27 2.08941 -0.00003 0.00000 -0.00002 0.00023 2.08965 A28 2.05301 0.00031 0.00000 0.01107 0.01056 2.06357 A29 2.10802 -0.00006 0.00000 -0.00631 -0.00608 2.10195 A30 2.09470 -0.00020 0.00000 -0.00403 -0.00373 2.09097 A31 1.90272 -0.00079 0.00000 -0.01830 -0.01898 1.88374 A32 1.59206 0.00043 0.00000 -0.01582 -0.01546 1.57660 A33 1.77154 -0.00024 0.00000 -0.00847 -0.00782 1.76372 A34 2.20062 -0.00003 0.00000 0.01094 0.01075 2.21137 A35 1.89416 0.00064 0.00000 0.00838 0.00767 1.90183 A36 2.01872 -0.00029 0.00000 0.00703 0.00685 2.02557 A37 1.82519 0.00056 0.00000 0.02567 0.02480 1.84998 A38 1.50467 -0.00036 0.00000 0.01394 0.01415 1.51882 A39 1.81825 0.00064 0.00000 -0.00958 -0.00894 1.80931 A40 2.23125 0.00034 0.00000 0.00098 0.00065 2.23190 A41 1.91145 -0.00120 0.00000 -0.00941 -0.00971 1.90174 A42 2.04160 0.00056 0.00000 -0.00670 -0.00663 2.03496 A43 1.87614 0.00000 0.00000 -0.00180 -0.00202 1.87412 A44 1.91759 0.00022 0.00000 0.00061 0.00063 1.91822 A45 1.92597 -0.00026 0.00000 -0.01105 -0.01096 1.91501 A46 1.92132 -0.00061 0.00000 -0.00475 -0.00468 1.91664 A47 1.89609 0.00050 0.00000 0.01418 0.01422 1.91031 A48 1.92599 0.00014 0.00000 0.00276 0.00275 1.92874 A49 1.85753 -0.00013 0.00000 -0.00428 -0.00524 1.85229 A50 1.84713 0.00083 0.00000 0.00647 0.00586 1.85299 D1 -0.78878 0.00061 0.00000 0.10510 0.10507 -0.68370 D2 1.30609 -0.00005 0.00000 0.10434 0.10436 1.41046 D3 -2.96883 0.00044 0.00000 0.10341 0.10378 -2.86505 D4 2.84621 0.00046 0.00000 0.06561 0.06524 2.91145 D5 -1.34211 -0.00020 0.00000 0.06484 0.06453 -1.27758 D6 0.66615 0.00029 0.00000 0.06391 0.06395 0.73010 D7 1.05205 0.00037 0.00000 0.06544 0.06489 1.11694 D8 -3.13626 -0.00029 0.00000 0.06467 0.06418 -3.07209 D9 -1.12801 0.00021 0.00000 0.06374 0.06360 -1.06441 D10 0.63234 -0.00046 0.00000 -0.02769 -0.02822 0.60412 D11 -2.75880 -0.00023 0.00000 -0.02494 -0.02529 -2.78409 D12 -3.01859 -0.00012 0.00000 0.01585 0.01547 -3.00312 D13 -0.12654 0.00012 0.00000 0.01861 0.01840 -0.10814 D14 -1.18375 -0.00046 0.00000 0.00923 0.00937 -1.17438 D15 1.70830 -0.00023 0.00000 0.01198 0.01229 1.72059 D16 -1.22357 0.00056 0.00000 0.04045 0.04040 -1.18318 D17 1.02940 0.00049 0.00000 0.03957 0.03985 1.06925 D18 3.06293 0.00026 0.00000 0.04197 0.04243 3.10535 D19 0.87871 0.00019 0.00000 0.04879 0.04843 0.92715 D20 3.13168 0.00011 0.00000 0.04792 0.04789 -3.10362 D21 -1.11797 -0.00011 0.00000 0.05032 0.05046 -1.06751 D22 3.00342 -0.00002 0.00000 0.03940 0.03911 3.04253 D23 -1.02680 -0.00010 0.00000 0.03853 0.03857 -0.98823 D24 1.00673 -0.00033 0.00000 0.04093 0.04114 1.04788 D25 0.30253 -0.00033 0.00000 -0.12638 -0.12664 0.17589 D26 2.42323 -0.00044 0.00000 -0.13786 -0.13805 2.28518 D27 -1.84851 -0.00059 0.00000 -0.13548 -0.13528 -1.98379 D28 -1.76981 -0.00028 0.00000 -0.13384 -0.13389 -1.90370 D29 0.35088 -0.00038 0.00000 -0.14532 -0.14529 0.20559 D30 2.36233 -0.00053 0.00000 -0.14294 -0.14253 2.21980 D31 2.48348 -0.00001 0.00000 -0.12734 -0.12780 2.35568 D32 -1.67901 -0.00011 0.00000 -0.13882 -0.13921 -1.81822 D33 0.33244 -0.00026 0.00000 -0.13644 -0.13645 0.19599 D34 0.31716 0.00010 0.00000 0.09538 0.09546 0.41262 D35 3.12356 0.00000 0.00000 0.05759 0.05797 -3.10165 D36 -1.36952 0.00040 0.00000 0.06334 0.06390 -1.30562 D37 -1.80395 0.00044 0.00000 0.10284 0.10282 -1.70113 D38 1.00245 0.00034 0.00000 0.06505 0.06533 1.06779 D39 2.79256 0.00074 0.00000 0.07080 0.07126 2.86382 D40 2.48340 -0.00010 0.00000 0.09983 0.09948 2.58287 D41 -0.99339 -0.00021 0.00000 0.06204 0.06199 -0.93139 D42 0.79672 0.00020 0.00000 0.06780 0.06792 0.86463 D43 -0.52953 0.00015 0.00000 -0.02213 -0.02158 -0.55110 D44 2.85805 0.00004 0.00000 -0.01883 -0.01842 2.83963 D45 2.95652 0.00016 0.00000 0.01747 0.01776 2.97429 D46 0.06092 0.00005 0.00000 0.02078 0.02092 0.08183 D47 1.11446 0.00008 0.00000 0.01876 0.01856 1.13302 D48 -1.78115 -0.00003 0.00000 0.02207 0.02171 -1.75944 D49 1.03020 -0.00026 0.00000 0.03467 0.03480 1.06500 D50 -1.20685 -0.00059 0.00000 0.02668 0.02634 -1.18051 D51 3.03637 -0.00111 0.00000 0.03063 0.03020 3.06657 D52 -1.10890 0.00011 0.00000 0.04243 0.04287 -1.06604 D53 2.93723 -0.00021 0.00000 0.03444 0.03441 2.97164 D54 0.89727 -0.00073 0.00000 0.03840 0.03827 0.93554 D55 3.06647 0.00025 0.00000 0.03864 0.03897 3.10544 D56 0.82942 -0.00008 0.00000 0.03065 0.03051 0.85993 D57 -1.21055 -0.00059 0.00000 0.03460 0.03437 -1.17618 D58 0.03614 -0.00005 0.00000 -0.01003 -0.01003 0.02611 D59 -2.85789 -0.00030 0.00000 -0.01239 -0.01257 -2.87046 D60 2.93152 0.00007 0.00000 -0.01281 -0.01266 2.91887 D61 0.03749 -0.00018 0.00000 -0.01518 -0.01519 0.02230 D62 0.13617 -0.00029 0.00000 -0.05507 -0.05512 0.08105 D63 1.82276 -0.00018 0.00000 -0.01554 -0.01577 1.80700 D64 -1.80363 -0.00079 0.00000 -0.05258 -0.05265 -1.85628 D65 -1.71742 -0.00018 0.00000 -0.02402 -0.02378 -1.74120 D66 -0.03083 -0.00007 0.00000 0.01550 0.01557 -0.01526 D67 2.62597 -0.00067 0.00000 -0.02154 -0.02131 2.60466 D68 2.05171 -0.00064 0.00000 -0.06962 -0.06960 1.98211 D69 -2.54489 -0.00053 0.00000 -0.03009 -0.03024 -2.57513 D70 0.11191 -0.00114 0.00000 -0.06713 -0.06713 0.04478 D71 2.06006 -0.00014 0.00000 0.04826 0.04775 2.10782 D72 0.05702 0.00062 0.00000 0.06952 0.06977 0.12679 D73 -2.53018 0.00015 0.00000 0.02776 0.02789 -2.50229 D74 -2.17577 0.00038 0.00000 0.01347 0.01402 -2.16175 D75 -0.23141 0.00084 0.00000 0.03422 0.03395 -0.19746 D76 2.48449 0.00031 0.00000 0.00423 0.00417 2.48866 D77 -0.19780 -0.00022 0.00000 -0.04923 -0.04928 -0.24707 D78 1.89285 -0.00083 0.00000 -0.05569 -0.05576 1.83709 D79 -2.26277 -0.00068 0.00000 -0.05907 -0.05907 -2.32183 D80 0.26395 -0.00037 0.00000 0.01036 0.01030 0.27425 D81 -1.82432 -0.00029 0.00000 0.01341 0.01340 -1.81092 D82 2.34811 -0.00040 0.00000 0.00401 0.00393 2.35204 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.232413 0.001800 NO RMS Displacement 0.048241 0.001200 NO Predicted change in Energy=-8.823192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081933 -1.355454 0.280993 2 6 0 2.107711 -0.792658 -0.683149 3 6 0 2.063124 0.758857 -0.768980 4 6 0 1.182836 1.376624 0.298288 5 6 0 0.905615 0.715438 1.480330 6 6 0 0.836525 -0.694196 1.472519 7 1 0 0.905538 -2.428417 0.226604 8 1 0 3.100019 -1.101001 -0.325777 9 1 0 3.081790 1.155565 -0.658886 10 1 0 1.082222 2.460413 0.263497 11 1 0 0.519740 1.269412 2.332529 12 1 0 0.379395 -1.217378 2.308573 13 6 0 -0.740556 -0.652028 -0.867045 14 6 0 -0.776096 0.730538 -0.804703 15 1 0 -0.445536 -1.253510 -1.716320 16 1 0 -0.506983 1.436746 -1.577255 17 1 0 1.996260 -1.243920 -1.677390 18 1 0 1.733063 1.089206 -1.763950 19 6 0 -2.546263 -0.053540 0.336459 20 8 0 -1.769565 -1.168302 -0.078006 21 8 0 -1.786291 1.117258 0.066883 22 1 0 -3.493427 -0.023715 -0.230273 23 1 0 -2.744088 -0.120227 1.410236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516090 0.000000 3 C 2.556460 1.554526 0.000000 4 C 2.733995 2.554290 1.515126 0.000000 5 C 2.399602 2.898280 2.530041 1.382477 0.000000 6 C 1.384638 2.504498 2.939426 2.405628 1.411347 7 H 1.088725 2.224539 3.534106 3.815805 3.384619 8 H 2.122638 1.098848 2.175006 3.194319 3.372963 9 H 3.344849 2.178300 1.098717 2.138008 3.083130 10 H 3.815907 3.539807 2.218889 1.089005 2.134668 11 H 3.378577 3.983478 3.501723 2.142272 1.087212 12 H 2.150280 3.481072 4.026385 3.378699 2.167642 13 C 2.265892 2.857660 3.140196 3.028674 3.176478 14 C 2.997060 3.263624 2.839586 2.339108 2.837209 15 H 2.516508 2.792650 3.352678 3.691591 3.990105 16 H 3.711350 3.550534 2.778181 2.525225 3.444494 17 H 2.164186 1.097531 2.200180 3.381155 3.872955 18 H 3.253018 2.202250 1.099106 2.153644 3.368935 19 C 3.855108 4.821345 4.809202 3.994121 3.716884 20 O 2.880095 3.942153 4.345215 3.915982 3.624014 21 O 3.793001 4.401542 3.955390 2.989403 3.066863 22 H 4.792581 5.671782 5.637187 4.909965 4.777455 23 H 4.176052 5.326760 5.350800 4.347151 3.744808 6 7 8 9 10 6 C 0.000000 7 H 2.136490 0.000000 8 H 2.919378 2.623530 0.000000 9 H 3.606344 4.285451 2.281092 0.000000 10 H 3.387278 4.892160 4.135507 2.559626 0.000000 11 H 2.166962 4.272903 4.398101 3.940257 2.452705 12 H 1.087048 2.465368 3.788818 4.662575 4.266432 13 C 2.821794 2.657301 3.904429 4.233326 3.779938 14 C 3.133074 3.724309 4.313720 3.883967 2.754426 15 H 3.482127 2.642112 3.811539 4.400436 4.477381 16 H 3.955635 4.493173 4.584411 3.715071 2.638528 17 H 3.401339 2.493572 1.750876 2.823695 4.280722 18 H 3.802503 4.125624 2.955320 1.744888 2.532655 19 C 3.625511 4.191304 5.780678 5.841885 4.414882 20 O 3.069301 2.972684 4.876348 5.410492 4.627838 21 O 3.483725 4.454577 5.380602 4.922034 3.173498 22 H 4.700801 5.034105 6.681556 6.693869 5.229844 23 H 3.626860 4.477554 6.174889 6.312667 4.755561 11 12 13 14 15 11 H 0.000000 12 H 2.490862 0.000000 13 C 3.939233 3.414449 0.000000 14 C 3.436830 3.849938 1.384427 0.000000 15 H 4.867245 4.108720 1.081705 2.208340 0.000000 16 H 4.045809 4.788497 2.218543 1.080735 2.694549 17 H 4.957459 4.301495 2.914988 3.513691 2.442125 18 H 4.276186 4.872185 3.155175 2.710107 3.199513 19 C 3.890356 3.715270 2.251041 2.247335 3.172835 20 O 4.122384 3.211884 1.395701 2.262888 2.108172 21 O 3.236369 3.894342 2.257467 1.389139 3.255454 22 H 4.934130 4.782188 2.894573 2.877977 3.606989 23 H 3.665283 3.430292 3.079442 3.082652 4.042651 16 17 18 19 20 16 H 0.000000 17 H 3.669090 0.000000 18 H 2.274521 2.349519 0.000000 19 C 3.168898 5.109511 4.902062 0.000000 20 O 3.260082 4.092088 4.495237 1.420470 0.000000 21 O 2.107579 4.788041 3.967189 1.421618 2.290209 22 H 3.586942 5.806867 5.559402 1.104171 2.074840 23 H 4.043996 5.767757 5.619881 1.093883 2.064708 21 22 23 21 O 0.000000 22 H 2.074714 0.000000 23 H 2.062363 1.806126 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 -1.030951 1.352038 0.349993 2 6 0 -2.093362 0.856738 -0.611511 3 6 0 -2.074917 -0.688226 -0.782679 4 6 0 -1.172782 -1.375282 0.222165 5 6 0 -0.850540 -0.783517 1.429318 6 6 0 -0.760310 0.623370 1.495862 7 1 0 -0.839973 2.423881 0.348517 8 1 0 -3.069813 1.158499 -0.207840 9 1 0 -3.095769 -1.076523 -0.663237 10 1 0 -1.089720 -2.456811 0.125596 11 1 0 -0.447966 -1.388426 2.238051 12 1 0 -0.270639 1.093825 2.344725 13 6 0 0.745716 0.687796 -0.889564 14 6 0 0.762089 -0.696466 -0.903406 15 1 0 0.434754 1.338746 -1.695575 16 1 0 0.459437 -1.355675 -1.704551 17 1 0 -2.004670 1.360124 -1.582753 18 1 0 -1.779631 -0.968133 -1.803704 19 6 0 2.577096 0.000004 0.224067 20 8 0 1.805445 1.146176 -0.105446 21 8 0 1.791752 -1.143903 -0.085299 22 1 0 3.506435 -0.011624 -0.372078 23 1 0 2.807739 0.005207 1.293345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540976 1.0003693 0.9289403 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 649.3196068509 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.018563 -0.001914 -0.006327 Ang= 2.26 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) = -500.490336019 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293345 0.000371872 0.000426540 2 6 0.000089036 -0.000393996 0.000580227 3 6 -0.000291391 0.000681976 -0.000114855 4 6 -0.000196434 -0.000574454 -0.000008030 5 6 0.000258707 0.000262757 -0.000088623 6 6 -0.000017553 -0.000181754 -0.000335689 7 1 0.000117410 0.000000370 -0.000073110 8 1 0.000035883 -0.000389839 -0.000378775 9 1 -0.000045870 -0.000002721 0.000224296 10 1 -0.000073817 -0.000023019 -0.000046188 11 1 -0.000011648 0.000010083 -0.000004736 12 1 0.000050813 -0.000010783 -0.000004562 13 6 -0.000462463 0.000873958 -0.000049191 14 6 -0.000181083 -0.001063738 0.000230951 15 1 -0.000100322 -0.000063338 -0.000022704 16 1 0.000135827 -0.000086600 -0.000022838 17 1 -0.000308591 0.000083445 0.000056092 18 1 0.000244400 0.000280315 -0.000066670 19 6 0.000156955 -0.000341298 -0.000542927 20 8 0.000016176 0.000238056 0.000205141 21 8 0.000343447 0.000383043 0.000007243 22 1 -0.000039056 -0.000093795 0.000006425 23 1 -0.000013772 0.000039461 0.000021984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063738 RMS 0.000290085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703060 RMS 0.000129662 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04028 0.00096 0.00167 0.00349 0.00503 Eigenvalues --- 0.01413 0.01426 0.01593 0.01607 0.02239 Eigenvalues --- 0.02388 0.02488 0.02552 0.02993 0.03089 Eigenvalues --- 0.03647 0.04063 0.04258 0.04568 0.04673 Eigenvalues --- 0.04765 0.05275 0.05578 0.05965 0.07098 Eigenvalues --- 0.07297 0.08331 0.08399 0.08518 0.08883 Eigenvalues --- 0.09890 0.10311 0.10548 0.11559 0.11751 Eigenvalues --- 0.11797 0.13062 0.14862 0.18309 0.18364 Eigenvalues --- 0.24445 0.24900 0.26119 0.27241 0.28337 Eigenvalues --- 0.32114 0.32237 0.32319 0.32378 0.32621 Eigenvalues --- 0.33218 0.33537 0.34759 0.35106 0.35345 Eigenvalues --- 0.35422 0.35628 0.36071 0.36113 0.36956 Eigenvalues --- 0.38477 0.40995 0.44280 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60534 -0.58224 0.15151 -0.14726 -0.12870 D73 R17 D43 D44 D10 1 0.12780 0.12404 -0.11173 -0.10656 0.10640 RFO step: Lambda0=2.142588285D-06 Lambda=-3.33423134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04366730 RMS(Int)= 0.00106654 Iteration 2 RMS(Cart)= 0.00139969 RMS(Int)= 0.00025539 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00025539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86500 -0.00033 0.00000 -0.00261 -0.00264 2.86236 R2 2.61659 -0.00033 0.00000 -0.00346 -0.00338 2.61321 R3 2.05739 -0.00002 0.00000 0.00024 0.00024 2.05763 R4 4.28192 0.00027 0.00000 0.03820 0.03813 4.32004 R5 2.93763 0.00045 0.00000 0.00762 0.00751 2.94514 R6 2.07652 0.00002 0.00000 -0.00015 -0.00015 2.07638 R7 2.07403 -0.00006 0.00000 0.00074 0.00074 2.07478 R8 2.86317 -0.00036 0.00000 -0.00204 -0.00210 2.86107 R9 2.07627 -0.00002 0.00000 -0.00009 -0.00009 2.07618 R10 2.07701 0.00007 0.00000 -0.00048 -0.00048 2.07653 R11 2.61250 -0.00026 0.00000 -0.00040 -0.00027 2.61223 R12 2.05792 -0.00001 0.00000 0.00009 0.00009 2.05801 R13 4.42027 -0.00002 0.00000 -0.05475 -0.05474 4.36554 R14 2.66706 0.00006 0.00000 -0.00070 -0.00048 2.66657 R15 2.05453 0.00001 0.00000 -0.00022 -0.00022 2.05431 R16 2.05422 -0.00002 0.00000 -0.00010 -0.00010 2.05412 R17 2.61619 -0.00070 0.00000 -0.00381 -0.00406 2.61213 R18 2.04413 0.00003 0.00000 0.00003 0.00003 2.04416 R19 2.63749 -0.00017 0.00000 -0.00292 -0.00303 2.63446 R20 2.04229 -0.00001 0.00000 0.00108 0.00108 2.04338 R21 2.62509 -0.00023 0.00000 0.00364 0.00366 2.62875 R22 2.68430 -0.00046 0.00000 -0.00282 -0.00275 2.68155 R23 2.68647 0.00007 0.00000 0.00017 0.00033 2.68680 R24 2.08658 0.00003 0.00000 0.00085 0.00085 2.08743 R25 2.06714 0.00002 0.00000 -0.00047 -0.00047 2.06667 A1 2.08275 0.00010 0.00000 0.01446 0.01402 2.09677 A2 2.03051 -0.00012 0.00000 -0.00653 -0.00634 2.02417 A3 1.67775 -0.00005 0.00000 -0.02023 -0.02037 1.65738 A4 2.07708 0.00004 0.00000 0.00087 0.00094 2.07802 A5 1.71650 0.00005 0.00000 -0.00731 -0.00719 1.70931 A6 1.72169 -0.00002 0.00000 0.00812 0.00820 1.72989 A7 1.96731 -0.00006 0.00000 0.00260 0.00126 1.96856 A8 1.87550 -0.00001 0.00000 0.00626 0.00661 1.88211 A9 1.93345 -0.00005 0.00000 -0.00848 -0.00807 1.92538 A10 1.90067 0.00021 0.00000 0.00728 0.00765 1.90832 A11 1.93632 0.00000 0.00000 -0.00212 -0.00176 1.93455 A12 1.84517 -0.00007 0.00000 -0.00540 -0.00558 1.83959 A13 1.96569 -0.00015 0.00000 0.00178 0.00046 1.96616 A14 1.90524 0.00008 0.00000 0.00065 0.00110 1.90634 A15 1.93754 0.00016 0.00000 0.00118 0.00151 1.93905 A16 1.89744 0.00001 0.00000 -0.00599 -0.00562 1.89183 A17 1.91840 -0.00003 0.00000 0.00066 0.00110 1.91950 A18 1.83445 -0.00006 0.00000 0.00152 0.00131 1.83576 A19 2.12208 0.00016 0.00000 -0.00603 -0.00672 2.11536 A20 2.02301 -0.00016 0.00000 -0.00214 -0.00189 2.02111 A21 1.61260 -0.00004 0.00000 0.01582 0.01569 1.62829 A22 2.07689 -0.00001 0.00000 -0.00098 -0.00090 2.07599 A23 1.67412 0.00007 0.00000 0.01893 0.01903 1.69316 A24 1.75427 0.00001 0.00000 -0.01097 -0.01084 1.74343 A25 2.07461 -0.00007 0.00000 -0.00381 -0.00406 2.07055 A26 2.09171 0.00003 0.00000 0.00278 0.00291 2.09462 A27 2.08965 0.00003 0.00000 0.00085 0.00098 2.09062 A28 2.06357 -0.00001 0.00000 0.00264 0.00234 2.06591 A29 2.10195 -0.00001 0.00000 -0.00265 -0.00251 2.09944 A30 2.09097 0.00001 0.00000 -0.00011 0.00004 2.09102 A31 1.88374 -0.00007 0.00000 -0.01064 -0.01121 1.87252 A32 1.57660 0.00001 0.00000 -0.01709 -0.01688 1.55972 A33 1.76372 -0.00001 0.00000 0.01540 0.01585 1.77957 A34 2.21137 0.00002 0.00000 0.00514 0.00503 2.21640 A35 1.90183 0.00010 0.00000 -0.00054 -0.00071 1.90112 A36 2.02557 -0.00010 0.00000 0.00418 0.00432 2.02988 A37 1.84998 0.00013 0.00000 0.01456 0.01407 1.86406 A38 1.51882 -0.00008 0.00000 0.01140 0.01171 1.53054 A39 1.80931 -0.00009 0.00000 -0.01378 -0.01344 1.79587 A40 2.23190 -0.00003 0.00000 -0.00953 -0.00965 2.22225 A41 1.90174 0.00012 0.00000 0.00112 0.00105 1.90279 A42 2.03496 -0.00008 0.00000 0.00083 0.00089 2.03586 A43 1.87412 0.00003 0.00000 -0.00106 -0.00143 1.87269 A44 1.91822 -0.00004 0.00000 -0.00028 -0.00016 1.91806 A45 1.91501 -0.00001 0.00000 -0.00105 -0.00099 1.91402 A46 1.91664 0.00014 0.00000 0.00266 0.00280 1.91945 A47 1.91031 -0.00010 0.00000 -0.00141 -0.00137 1.90894 A48 1.92874 -0.00002 0.00000 0.00107 0.00107 1.92980 A49 1.85229 -0.00008 0.00000 -0.00534 -0.00613 1.84616 A50 1.85299 -0.00021 0.00000 -0.00831 -0.00877 1.84422 D1 -0.68370 -0.00002 0.00000 0.07004 0.07010 -0.61360 D2 1.41046 0.00019 0.00000 0.08480 0.08487 1.49532 D3 -2.86505 0.00007 0.00000 0.07747 0.07771 -2.78734 D4 2.91145 -0.00004 0.00000 0.04981 0.04974 2.96119 D5 -1.27758 0.00017 0.00000 0.06457 0.06451 -1.21307 D6 0.73010 0.00005 0.00000 0.05724 0.05735 0.78745 D7 1.11694 0.00004 0.00000 0.05278 0.05249 1.16943 D8 -3.07209 0.00025 0.00000 0.06755 0.06725 -3.00484 D9 -1.06441 0.00013 0.00000 0.06021 0.06009 -1.00432 D10 0.60412 0.00006 0.00000 -0.00990 -0.01015 0.59398 D11 -2.78409 0.00003 0.00000 -0.01042 -0.01068 -2.79477 D12 -3.00312 0.00004 0.00000 0.00909 0.00910 -2.99402 D13 -0.10814 0.00002 0.00000 0.00856 0.00856 -0.09958 D14 -1.17438 0.00006 0.00000 0.01447 0.01466 -1.15972 D15 1.72059 0.00003 0.00000 0.01395 0.01413 1.73472 D16 -1.18318 -0.00007 0.00000 0.03133 0.03132 -1.15186 D17 1.06925 -0.00006 0.00000 0.02683 0.02706 1.09630 D18 3.10535 -0.00016 0.00000 0.02894 0.02923 3.13459 D19 0.92715 0.00003 0.00000 0.03995 0.03971 0.96686 D20 -3.10362 0.00004 0.00000 0.03544 0.03545 -3.06817 D21 -1.06751 -0.00006 0.00000 0.03756 0.03763 -1.02988 D22 3.04253 0.00008 0.00000 0.04105 0.04091 3.08344 D23 -0.98823 0.00009 0.00000 0.03655 0.03665 -0.95158 D24 1.04788 -0.00001 0.00000 0.03866 0.03883 1.08670 D25 0.17589 -0.00004 0.00000 -0.09633 -0.09630 0.07959 D26 2.28518 -0.00008 0.00000 -0.10230 -0.10234 2.18285 D27 -1.98379 -0.00002 0.00000 -0.09941 -0.09923 -2.08303 D28 -1.90370 -0.00012 0.00000 -0.11067 -0.11061 -2.01431 D29 0.20559 -0.00016 0.00000 -0.11664 -0.11665 0.08895 D30 2.21980 -0.00010 0.00000 -0.11375 -0.11354 2.10626 D31 2.35568 -0.00016 0.00000 -0.10724 -0.10737 2.24830 D32 -1.81822 -0.00019 0.00000 -0.11321 -0.11341 -1.93163 D33 0.19599 -0.00013 0.00000 -0.11031 -0.11030 0.08569 D34 0.41262 0.00009 0.00000 0.07890 0.07892 0.49154 D35 -3.10165 0.00005 0.00000 0.05201 0.05213 -3.04952 D36 -1.30562 0.00001 0.00000 0.04741 0.04762 -1.25800 D37 -1.70113 0.00008 0.00000 0.08107 0.08110 -1.62003 D38 1.06779 0.00004 0.00000 0.05418 0.05431 1.12210 D39 2.86382 0.00001 0.00000 0.04958 0.04980 2.91362 D40 2.58287 0.00017 0.00000 0.08222 0.08206 2.66493 D41 -0.93139 0.00013 0.00000 0.05533 0.05526 -0.87613 D42 0.86463 0.00009 0.00000 0.05073 0.05075 0.91539 D43 -0.55110 -0.00008 0.00000 -0.02127 -0.02108 -0.57218 D44 2.83963 -0.00004 0.00000 -0.02059 -0.02044 2.81919 D45 2.97429 -0.00001 0.00000 0.00671 0.00679 2.98108 D46 0.08183 0.00003 0.00000 0.00739 0.00743 0.08926 D47 1.13302 -0.00006 0.00000 0.00840 0.00824 1.14126 D48 -1.75944 -0.00002 0.00000 0.00907 0.00888 -1.75055 D49 1.06500 0.00017 0.00000 0.03950 0.03947 1.10447 D50 -1.18051 0.00021 0.00000 0.04345 0.04323 -1.13728 D51 3.06657 0.00032 0.00000 0.04067 0.04039 3.10696 D52 -1.06604 0.00001 0.00000 0.04108 0.04124 -1.02479 D53 2.97164 0.00005 0.00000 0.04504 0.04500 3.01664 D54 0.93554 0.00016 0.00000 0.04226 0.04216 0.97770 D55 3.10544 0.00000 0.00000 0.03938 0.03950 -3.13825 D56 0.85993 0.00004 0.00000 0.04333 0.04325 0.90318 D57 -1.17618 0.00015 0.00000 0.04055 0.04041 -1.13576 D58 0.02611 -0.00001 0.00000 -0.01311 -0.01316 0.01295 D59 -2.87046 0.00002 0.00000 -0.01221 -0.01225 -2.88271 D60 2.91887 -0.00005 0.00000 -0.01350 -0.01352 2.90535 D61 0.02230 -0.00002 0.00000 -0.01260 -0.01261 0.00969 D62 0.08105 -0.00003 0.00000 -0.04692 -0.04695 0.03410 D63 1.80700 -0.00005 0.00000 -0.02354 -0.02378 1.78321 D64 -1.85628 -0.00004 0.00000 -0.03859 -0.03874 -1.89502 D65 -1.74120 0.00000 0.00000 -0.01741 -0.01723 -1.75844 D66 -0.01526 -0.00002 0.00000 0.00596 0.00594 -0.00932 D67 2.60466 -0.00002 0.00000 -0.00908 -0.00902 2.59563 D68 1.98211 -0.00002 0.00000 -0.03445 -0.03434 1.94776 D69 -2.57513 -0.00004 0.00000 -0.01108 -0.01118 -2.58630 D70 0.04478 -0.00004 0.00000 -0.02613 -0.02614 0.01865 D71 2.10782 0.00008 0.00000 0.04582 0.04533 2.15315 D72 0.12679 0.00012 0.00000 0.05084 0.05083 0.17762 D73 -2.50229 0.00007 0.00000 0.03525 0.03528 -2.46701 D74 -2.16175 -0.00017 0.00000 -0.01952 -0.01907 -2.18082 D75 -0.19746 -0.00002 0.00000 -0.00909 -0.00909 -0.20655 D76 2.48866 -0.00001 0.00000 -0.02575 -0.02583 2.46283 D77 -0.24707 -0.00013 0.00000 -0.05677 -0.05688 -0.30396 D78 1.83709 0.00003 0.00000 -0.05435 -0.05445 1.78264 D79 -2.32183 -0.00002 0.00000 -0.05388 -0.05387 -2.37570 D80 0.27425 0.00009 0.00000 0.04067 0.04074 0.31499 D81 -1.81092 0.00004 0.00000 0.04014 0.04020 -1.77072 D82 2.35204 0.00004 0.00000 0.03802 0.03798 2.39001 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.204964 0.001800 NO RMS Displacement 0.043658 0.001200 NO Predicted change in Energy=-2.065372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116352 -1.361498 0.290996 2 6 0 2.093996 -0.783664 -0.711312 3 6 0 2.069067 0.774159 -0.749855 4 6 0 1.153852 1.368837 0.299416 5 6 0 0.900843 0.707684 1.486728 6 6 0 0.873135 -0.703128 1.482493 7 1 0 0.962178 -2.438202 0.240613 8 1 0 3.101079 -1.124707 -0.434240 9 1 0 3.085050 1.156533 -0.580616 10 1 0 1.028082 2.449918 0.260968 11 1 0 0.502533 1.253051 2.338611 12 1 0 0.445531 -1.237684 2.326862 13 6 0 -0.750654 -0.675194 -0.835672 14 6 0 -0.763466 0.706709 -0.806134 15 1 0 -0.466011 -1.305813 -1.667188 16 1 0 -0.484695 1.382155 -1.603185 17 1 0 1.908740 -1.202117 -1.709318 18 1 0 1.785920 1.140714 -1.746320 19 6 0 -2.559369 -0.022390 0.319863 20 8 0 -1.773611 -1.154441 -0.018738 21 8 0 -1.776449 1.132598 0.046847 22 1 0 -3.479759 -0.007375 -0.290745 23 1 0 -2.805378 -0.050434 1.385101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514695 0.000000 3 C 2.559701 1.558499 0.000000 4 C 2.730606 2.557089 1.514012 0.000000 5 C 2.399528 2.911892 2.524178 1.382334 0.000000 6 C 1.382849 2.511925 2.931895 2.402397 1.411091 7 H 1.088853 2.219160 3.539138 3.812315 3.384253 8 H 2.126307 1.098771 2.184114 3.247724 3.448017 9 H 3.312999 2.182576 1.098669 2.132851 3.040746 10 H 3.812557 3.540841 2.216661 1.089052 2.134024 11 H 3.377183 3.997873 3.495996 2.143814 1.087096 12 H 2.147109 3.486268 4.018653 3.377308 2.167393 13 C 2.286068 2.849432 3.171564 3.015565 3.167545 14 C 3.002481 3.224173 2.833895 2.310143 2.833221 15 H 2.518225 2.782080 3.405055 3.693946 3.983673 16 H 3.698501 3.483656 2.760350 2.510956 3.452852 17 H 2.157438 1.097924 2.202712 3.348831 3.857189 18 H 3.295459 2.206668 1.098853 2.153273 3.379864 19 C 3.912157 4.826662 4.816764 3.965342 3.723929 20 O 2.913880 3.946583 4.361217 3.877911 3.589797 21 O 3.827326 4.384884 3.943502 2.950637 3.069479 22 H 4.826625 5.643248 5.622370 4.869558 4.781254 23 H 4.277373 5.379260 5.384998 4.343793 3.784328 6 7 8 9 10 6 C 0.000000 7 H 2.135574 0.000000 8 H 2.969062 2.599153 0.000000 9 H 3.550679 4.254777 2.285988 0.000000 10 H 3.384942 4.888608 4.190296 2.571425 0.000000 11 H 2.167238 4.270623 4.482731 3.898794 2.454647 12 H 1.086993 2.461829 3.832542 4.599213 4.266813 13 C 2.830435 2.683353 3.898598 4.258275 3.759368 14 C 3.147049 3.736843 4.292680 3.881272 2.717927 15 H 3.475202 2.638509 3.778504 4.455763 4.478349 16 H 3.964028 4.481982 4.528639 3.720166 2.627485 17 H 3.392510 2.495219 1.747424 2.867212 4.242045 18 H 3.828598 4.175536 2.929733 1.745524 2.513471 19 C 3.687438 4.271267 5.815879 5.836111 4.357245 20 O 3.076141 3.033125 4.892457 5.409519 4.573743 21 O 3.528635 4.504247 5.396031 4.901883 3.105893 22 H 4.751435 5.091372 6.676560 6.673486 5.163652 23 H 3.737238 4.604972 6.272982 6.325974 4.712839 11 12 13 14 15 11 H 0.000000 12 H 2.491415 0.000000 13 C 3.919780 3.427663 0.000000 14 C 3.433753 3.880464 1.382278 0.000000 15 H 4.851008 4.097314 1.081721 2.209104 0.000000 16 H 4.065592 4.813953 2.211898 1.081309 2.688795 17 H 4.938724 4.293366 2.848382 3.405883 2.377387 18 H 4.283265 4.903492 3.249771 2.751668 3.326101 19 C 3.882954 3.812402 2.243405 2.241590 3.158749 20 O 4.066195 3.230071 1.394095 2.259263 2.109531 21 O 3.234262 3.969118 2.258142 1.391076 3.255919 22 H 4.935669 4.875800 2.861982 2.855484 3.558541 23 H 3.681104 3.586765 3.089344 3.089366 4.045378 16 17 18 19 20 16 H 0.000000 17 H 3.523955 0.000000 18 H 2.287898 2.346340 0.000000 19 C 3.158343 5.047111 4.950097 0.000000 20 O 3.256700 4.052165 4.574117 1.419016 0.000000 21 O 2.110334 4.702725 3.988231 1.421794 2.287981 22 H 3.552984 5.698743 5.582489 1.104620 2.073810 23 H 4.045705 5.755406 5.683718 1.093635 2.062556 21 22 23 21 O 0.000000 22 H 2.077202 0.000000 23 H 2.061355 1.806960 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 -1.075807 1.360608 0.311604 2 6 0 -2.085666 0.811209 -0.674624 3 6 0 -2.071761 -0.745458 -0.748882 4 6 0 -1.130396 -1.368959 0.259736 5 6 0 -0.838978 -0.736324 1.453761 6 6 0 -0.802440 0.674041 1.480436 7 1 0 -0.916315 2.437281 0.280980 8 1 0 -3.082133 1.151624 -0.360827 9 1 0 -3.084836 -1.125771 -0.558846 10 1 0 -1.012661 -2.449591 0.193361 11 1 0 -0.419684 -1.303109 2.281243 12 1 0 -0.347221 1.186887 2.323832 13 6 0 0.753454 0.689371 -0.883950 14 6 0 0.758333 -0.692898 -0.885866 15 1 0 0.448908 1.340276 -1.692464 16 1 0 0.452355 -1.348515 -1.689465 17 1 0 -1.926679 1.251098 -1.667931 18 1 0 -1.819870 -1.090955 -1.761137 19 6 0 2.590630 0.000259 0.203606 20 8 0 1.802622 1.144151 -0.086502 21 8 0 1.792822 -1.143766 -0.072451 22 1 0 3.492871 -0.006167 -0.433657 23 1 0 2.867499 0.002764 1.261611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543764 0.9987633 0.9274310 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 649.2481517467 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013840 0.001608 -0.004047 Ang= 1.66 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) = -500.490530514 A.U. after 12 cycles NFock= 12 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 0.000109221 -0.000515816 -0.000395206 2 6 -0.000237484 0.000526633 -0.000607608 3 6 0.000374367 -0.000692666 0.000119359 4 6 -0.000158560 0.000601717 -0.000328784 5 6 0.000003016 -0.000213738 0.000287779 6 6 -0.000211286 0.000202522 0.000416174 7 1 -0.000003184 -0.000024622 0.000116359 8 1 0.000054877 0.000287069 0.000030419 9 1 0.000024622 -0.000095908 0.000186627 10 1 -0.000074558 0.000005254 0.000028778 11 1 -0.000052776 -0.000017905 -0.000009291 12 1 -0.000061744 -0.000000798 0.000014177 13 6 0.000213319 -0.001375478 -0.000189295 14 6 0.000680303 0.001711176 -0.000355265 15 1 0.000058148 0.000009230 0.000063270 16 1 -0.000192440 0.000036957 0.000004237 17 1 -0.000093402 0.000000449 -0.000056409 18 1 0.000179779 -0.000192394 0.000003294 19 6 -0.000306057 0.000558654 0.000767216 20 8 0.000196216 -0.000324602 0.000177775 21 8 -0.000570599 -0.000576762 -0.000128039 22 1 0.000108632 0.000207746 -0.000075784 23 1 -0.000040411 -0.000116717 -0.000069783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711176 RMS 0.000387403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105340 RMS 0.000171834 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 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04024 0.00066 0.00184 0.00348 0.00502 Eigenvalues --- 0.01413 0.01426 0.01593 0.01608 0.02240 Eigenvalues --- 0.02382 0.02488 0.02554 0.02995 0.03090 Eigenvalues --- 0.03647 0.04065 0.04259 0.04571 0.04673 Eigenvalues --- 0.04767 0.05266 0.05573 0.05964 0.07098 Eigenvalues --- 0.07297 0.08332 0.08404 0.08517 0.08888 Eigenvalues --- 0.09879 0.10311 0.10533 0.11559 0.11753 Eigenvalues --- 0.11799 0.13068 0.14864 0.18360 0.18368 Eigenvalues --- 0.24450 0.24969 0.25987 0.27239 0.28230 Eigenvalues --- 0.32109 0.32187 0.32208 0.32317 0.32604 Eigenvalues --- 0.33220 0.33538 0.34760 0.35110 0.35344 Eigenvalues --- 0.35423 0.35627 0.36067 0.36109 0.36970 Eigenvalues --- 0.38471 0.40940 0.44301 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60844 -0.57938 0.15124 -0.14773 -0.12868 D73 R17 D43 D44 D10 1 0.12530 0.12406 -0.11202 -0.10667 0.10641 RFO step: Lambda0=3.756443324D-06 Lambda=-1.20113048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02774486 RMS(Int)= 0.00046871 Iteration 2 RMS(Cart)= 0.00059668 RMS(Int)= 0.00013228 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86236 0.00035 0.00000 -0.00032 -0.00033 2.86203 R2 2.61321 0.00047 0.00000 0.00051 0.00052 2.61372 R3 2.05763 0.00002 0.00000 0.00016 0.00016 2.05779 R4 4.32004 -0.00024 0.00000 0.01905 0.01905 4.33909 R5 2.94514 -0.00042 0.00000 -0.00148 -0.00148 2.94366 R6 2.07638 -0.00003 0.00000 -0.00013 -0.00013 2.07625 R7 2.07478 0.00007 0.00000 0.00068 0.00068 2.07546 R8 2.86107 0.00043 0.00000 0.00071 0.00071 2.86178 R9 2.07618 0.00002 0.00000 0.00015 0.00015 2.07633 R10 2.07653 -0.00011 0.00000 -0.00104 -0.00104 2.07549 R11 2.61223 0.00040 0.00000 0.00082 0.00083 2.61306 R12 2.05801 0.00001 0.00000 -0.00028 -0.00028 2.05773 R13 4.36554 -0.00004 0.00000 -0.00670 -0.00671 4.35883 R14 2.66657 -0.00001 0.00000 0.00092 0.00094 2.66751 R15 2.05431 0.00000 0.00000 0.00004 0.00004 2.05436 R16 2.05412 0.00004 0.00000 0.00017 0.00017 2.05429 R17 2.61213 0.00111 0.00000 0.00332 0.00321 2.61534 R18 2.04416 -0.00004 0.00000 -0.00056 -0.00056 2.04359 R19 2.63446 0.00033 0.00000 -0.00141 -0.00143 2.63303 R20 2.04338 -0.00003 0.00000 -0.00010 -0.00010 2.04328 R21 2.62875 0.00031 0.00000 0.00266 0.00262 2.63137 R22 2.68155 0.00069 0.00000 0.00315 0.00323 2.68478 R23 2.68680 -0.00012 0.00000 -0.00266 -0.00260 2.68420 R24 2.08743 -0.00004 0.00000 -0.00030 -0.00030 2.08713 R25 2.06667 -0.00006 0.00000 -0.00015 -0.00015 2.06652 A1 2.09677 -0.00009 0.00000 0.00858 0.00829 2.10505 A2 2.02417 0.00017 0.00000 -0.00069 -0.00052 2.02365 A3 1.65738 0.00004 0.00000 -0.01045 -0.01055 1.64683 A4 2.07802 -0.00006 0.00000 -0.00134 -0.00135 2.07667 A5 1.70931 -0.00009 0.00000 -0.00876 -0.00864 1.70068 A6 1.72989 0.00002 0.00000 0.00439 0.00443 1.73432 A7 1.96856 0.00010 0.00000 0.00118 0.00042 1.96898 A8 1.88211 0.00001 0.00000 0.00310 0.00331 1.88542 A9 1.92538 0.00003 0.00000 -0.00263 -0.00237 1.92301 A10 1.90832 -0.00025 0.00000 -0.00301 -0.00275 1.90557 A11 1.93455 0.00002 0.00000 0.00213 0.00233 1.93688 A12 1.83959 0.00008 0.00000 -0.00091 -0.00102 1.83857 A13 1.96616 0.00018 0.00000 0.00396 0.00321 1.96937 A14 1.90634 -0.00007 0.00000 -0.00072 -0.00048 1.90586 A15 1.93905 -0.00020 0.00000 -0.00255 -0.00235 1.93669 A16 1.89183 -0.00004 0.00000 -0.00591 -0.00566 1.88616 A17 1.91950 0.00006 0.00000 0.00293 0.00316 1.92266 A18 1.83576 0.00007 0.00000 0.00198 0.00187 1.83762 A19 2.11536 -0.00022 0.00000 -0.00814 -0.00837 2.10698 A20 2.02111 0.00022 0.00000 0.00266 0.00284 2.02395 A21 1.62829 0.00010 0.00000 0.01431 0.01416 1.64245 A22 2.07599 -0.00001 0.00000 0.00123 0.00123 2.07721 A23 1.69316 -0.00005 0.00000 0.00274 0.00286 1.69602 A24 1.74343 -0.00004 0.00000 -0.00669 -0.00665 1.73678 A25 2.07055 0.00008 0.00000 -0.00107 -0.00122 2.06933 A26 2.09462 -0.00003 0.00000 0.00163 0.00170 2.09632 A27 2.09062 -0.00005 0.00000 -0.00065 -0.00057 2.09005 A28 2.06591 0.00000 0.00000 0.00247 0.00232 2.06823 A29 2.09944 0.00000 0.00000 -0.00263 -0.00256 2.09688 A30 2.09102 0.00000 0.00000 -0.00073 -0.00065 2.09037 A31 1.87252 0.00006 0.00000 -0.00178 -0.00201 1.87051 A32 1.55972 -0.00005 0.00000 -0.01204 -0.01193 1.54779 A33 1.77957 0.00000 0.00000 0.00354 0.00368 1.78326 A34 2.21640 -0.00002 0.00000 0.00366 0.00357 2.21997 A35 1.90112 -0.00013 0.00000 0.00055 0.00057 1.90169 A36 2.02988 0.00015 0.00000 0.00210 0.00210 2.03199 A37 1.86406 -0.00016 0.00000 0.00206 0.00181 1.86586 A38 1.53054 0.00016 0.00000 0.01546 0.01554 1.54608 A39 1.79587 0.00014 0.00000 -0.00987 -0.00973 1.78614 A40 2.22225 0.00006 0.00000 0.00014 0.00002 2.22227 A41 1.90279 -0.00023 0.00000 -0.00171 -0.00170 1.90109 A42 2.03586 0.00012 0.00000 -0.00344 -0.00337 2.03249 A43 1.87269 -0.00003 0.00000 0.00003 0.00002 1.87271 A44 1.91806 0.00008 0.00000 0.00002 0.00003 1.91809 A45 1.91402 -0.00001 0.00000 -0.00154 -0.00154 1.91248 A46 1.91945 -0.00027 0.00000 -0.00267 -0.00265 1.91679 A47 1.90894 0.00019 0.00000 0.00400 0.00399 1.91292 A48 1.92980 0.00004 0.00000 0.00017 0.00017 1.92997 A49 1.84616 0.00007 0.00000 0.00204 0.00192 1.84808 A50 1.84422 0.00036 0.00000 0.00489 0.00473 1.84895 D1 -0.61360 0.00017 0.00000 0.05594 0.05592 -0.55768 D2 1.49532 -0.00008 0.00000 0.05502 0.05500 1.55032 D3 -2.78734 0.00004 0.00000 0.05429 0.05438 -2.73297 D4 2.96119 0.00015 0.00000 0.04048 0.04041 3.00160 D5 -1.21307 -0.00010 0.00000 0.03956 0.03948 -1.17359 D6 0.78745 0.00003 0.00000 0.03883 0.03886 0.82631 D7 1.16943 0.00008 0.00000 0.04108 0.04096 1.21039 D8 -3.00484 -0.00017 0.00000 0.04016 0.04004 -2.96480 D9 -1.00432 -0.00005 0.00000 0.03943 0.03942 -0.96490 D10 0.59398 -0.00010 0.00000 -0.01014 -0.01028 0.58370 D11 -2.79477 -0.00007 0.00000 -0.01425 -0.01436 -2.80913 D12 -2.99402 -0.00003 0.00000 0.00606 0.00600 -2.98802 D13 -0.09958 0.00000 0.00000 0.00195 0.00192 -0.09766 D14 -1.15972 -0.00008 0.00000 0.00548 0.00556 -1.15417 D15 1.73472 -0.00005 0.00000 0.00137 0.00148 1.73620 D16 -1.15186 0.00016 0.00000 0.02137 0.02156 -1.13030 D17 1.09630 0.00014 0.00000 0.02018 0.02034 1.11664 D18 3.13459 0.00028 0.00000 0.01988 0.02007 -3.12853 D19 0.96686 0.00006 0.00000 0.02629 0.02631 0.99317 D20 -3.06817 0.00004 0.00000 0.02510 0.02509 -3.04307 D21 -1.02988 0.00018 0.00000 0.02480 0.02482 -1.00506 D22 3.08344 -0.00002 0.00000 0.02364 0.02369 3.10713 D23 -0.95158 -0.00005 0.00000 0.02245 0.02247 -0.92911 D24 1.08670 0.00009 0.00000 0.02215 0.02220 1.10890 D25 0.07959 -0.00016 0.00000 -0.07122 -0.07125 0.00834 D26 2.18285 -0.00013 0.00000 -0.07660 -0.07666 2.10619 D27 -2.08303 -0.00021 0.00000 -0.07609 -0.07602 -2.15904 D28 -2.01431 -0.00006 0.00000 -0.07383 -0.07381 -2.08812 D29 0.08895 -0.00004 0.00000 -0.07922 -0.07922 0.00973 D30 2.10626 -0.00011 0.00000 -0.07870 -0.07858 2.02768 D31 2.24830 -0.00002 0.00000 -0.07217 -0.07228 2.17603 D32 -1.93163 0.00000 0.00000 -0.07755 -0.07768 -2.00930 D33 0.08569 -0.00007 0.00000 -0.07704 -0.07704 0.00865 D34 0.49154 0.00006 0.00000 0.05252 0.05251 0.54405 D35 -3.04952 0.00005 0.00000 0.04149 0.04154 -3.00798 D36 -1.25800 0.00009 0.00000 0.04170 0.04181 -1.21619 D37 -1.62003 0.00005 0.00000 0.05495 0.05496 -1.56507 D38 1.12210 0.00004 0.00000 0.04393 0.04399 1.16609 D39 2.91362 0.00008 0.00000 0.04413 0.04425 2.95787 D40 2.66493 -0.00004 0.00000 0.05430 0.05419 2.71912 D41 -0.87613 -0.00005 0.00000 0.04327 0.04323 -0.83291 D42 0.91539 0.00000 0.00000 0.04347 0.04349 0.95888 D43 -0.57218 0.00006 0.00000 -0.00690 -0.00675 -0.57894 D44 2.81919 0.00004 0.00000 -0.00640 -0.00627 2.81292 D45 2.98108 0.00002 0.00000 0.00424 0.00428 2.98536 D46 0.08926 0.00000 0.00000 0.00474 0.00476 0.09403 D47 1.14126 0.00010 0.00000 0.01010 0.01002 1.15128 D48 -1.75055 0.00008 0.00000 0.01061 0.01050 -1.74005 D49 1.10447 -0.00015 0.00000 0.01906 0.01890 1.12337 D50 -1.13728 -0.00024 0.00000 0.01306 0.01290 -1.12439 D51 3.10696 -0.00042 0.00000 0.01364 0.01346 3.12042 D52 -1.02479 0.00006 0.00000 0.02436 0.02435 -1.00044 D53 3.01664 -0.00003 0.00000 0.01836 0.01835 3.03499 D54 0.97770 -0.00020 0.00000 0.01894 0.01892 0.99661 D55 -3.13825 0.00009 0.00000 0.02398 0.02393 -3.11432 D56 0.90318 0.00000 0.00000 0.01798 0.01793 0.92111 D57 -1.13576 -0.00017 0.00000 0.01856 0.01850 -1.11726 D58 0.01295 0.00000 0.00000 -0.01311 -0.01310 -0.00015 D59 -2.88271 -0.00003 0.00000 -0.00874 -0.00876 -2.89148 D60 2.90535 0.00002 0.00000 -0.01328 -0.01325 2.89210 D61 0.00969 0.00000 0.00000 -0.00891 -0.00891 0.00077 D62 0.03410 -0.00005 0.00000 -0.02977 -0.02976 0.00434 D63 1.78321 0.00005 0.00000 -0.00738 -0.00746 1.77575 D64 -1.89502 -0.00004 0.00000 -0.01864 -0.01869 -1.91370 D65 -1.75844 -0.00003 0.00000 -0.01387 -0.01376 -1.77220 D66 -0.00932 0.00007 0.00000 0.00852 0.00853 -0.00079 D67 2.59563 -0.00002 0.00000 -0.00274 -0.00269 2.59294 D68 1.94776 -0.00008 0.00000 -0.02630 -0.02622 1.92154 D69 -2.58630 0.00003 0.00000 -0.00391 -0.00393 -2.59023 D70 0.01865 -0.00006 0.00000 -0.01517 -0.01515 0.00350 D71 2.15315 -0.00003 0.00000 0.00252 0.00237 2.15552 D72 0.17762 -0.00006 0.00000 0.00267 0.00270 0.18032 D73 -2.46701 -0.00005 0.00000 -0.00891 -0.00885 -2.47587 D74 -2.18082 0.00029 0.00000 0.02364 0.02380 -2.15702 D75 -0.20655 0.00008 0.00000 0.02062 0.02062 -0.18593 D76 2.46283 -0.00001 0.00000 0.01189 0.01188 2.47471 D77 -0.30396 0.00010 0.00000 0.01028 0.01024 -0.29371 D78 1.78264 -0.00019 0.00000 0.00709 0.00708 1.78972 D79 -2.37570 -0.00010 0.00000 0.00632 0.00631 -2.36939 D80 0.31499 -0.00010 0.00000 -0.01903 -0.01901 0.29598 D81 -1.77072 -0.00003 0.00000 -0.01756 -0.01756 -1.78828 D82 2.39001 -0.00003 0.00000 -0.01865 -0.01865 2.37137 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.142043 0.001800 NO RMS Displacement 0.027718 0.001200 NO Predicted change in Energy=-6.448088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131307 -1.364119 0.290318 2 6 0 2.085699 -0.776735 -0.728453 3 6 0 2.084395 0.780982 -0.729465 4 6 0 1.137781 1.368597 0.296208 5 6 0 0.881752 0.705946 1.482551 6 6 0 0.878390 -0.705635 1.480048 7 1 0 0.989302 -2.442748 0.243682 8 1 0 3.096957 -1.136715 -0.494108 9 1 0 3.097213 1.143279 -0.505449 10 1 0 0.998429 2.447693 0.253260 11 1 0 0.463670 1.244910 2.329044 12 1 0 0.457175 -1.245878 2.324123 13 6 0 -0.756228 -0.689821 -0.829871 14 6 0 -0.761131 0.694142 -0.826116 15 1 0 -0.473848 -1.340365 -1.646284 16 1 0 -0.483281 1.352963 -1.637209 17 1 0 1.861558 -1.170714 -1.728837 18 1 0 1.850930 1.173096 -1.728467 19 6 0 -2.554380 -0.006989 0.329463 20 8 0 -1.773012 -1.148373 0.005161 21 8 0 -1.777754 1.139868 0.014571 22 1 0 -3.483587 -0.005575 -0.267540 23 1 0 -2.784371 -0.012099 1.398546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514523 0.000000 3 C 2.559257 1.557718 0.000000 4 C 2.732730 2.559478 1.514389 0.000000 5 C 2.401847 2.921706 2.518927 1.382774 0.000000 6 C 1.383122 2.517961 2.923427 2.402331 1.411587 7 H 1.088936 2.218723 3.541000 3.814598 3.385357 8 H 2.128572 1.098702 2.181339 3.277127 3.494240 9 H 3.284064 2.181592 1.098746 2.129037 3.008600 10 H 3.814308 3.541589 2.218782 1.088904 2.135054 11 H 3.377748 4.008281 3.492343 2.145261 1.087118 12 H 2.145880 3.491476 4.010039 3.378038 2.167516 13 C 2.296146 2.845065 3.200388 3.015362 3.158867 14 C 3.010678 3.205848 2.848491 2.306592 2.833575 15 H 2.515454 2.776937 3.447503 3.702580 3.976763 16 H 3.701997 3.458483 2.782825 2.523131 3.466244 17 H 2.155843 1.098284 2.203978 3.327576 3.846412 18 H 3.321266 2.203857 1.098300 2.155484 3.386468 19 C 3.927801 4.820999 4.822910 3.940228 3.693900 20 O 2.926248 3.945372 4.375120 3.859088 3.559347 21 O 3.848197 4.376268 3.949504 2.938023 3.068587 22 H 4.842942 5.641283 5.642204 4.854194 4.756602 23 H 4.288200 5.369020 5.372363 4.301714 3.736723 6 7 8 9 10 6 C 0.000000 7 H 2.135057 0.000000 8 H 3.000860 2.586942 0.000000 9 H 3.504833 4.226592 2.280022 0.000000 10 H 3.385690 4.890459 4.220232 2.584962 0.000000 11 H 2.167352 4.268940 4.536136 3.870431 2.457954 12 H 1.087082 2.458434 3.863003 4.548005 4.268946 13 C 2.829833 2.696692 3.893519 4.279546 3.754463 14 C 3.156865 3.748141 4.283353 3.897611 2.708514 15 H 3.464879 2.632114 3.757610 4.496940 4.486118 16 H 3.976087 4.484827 4.508135 3.760955 2.639654 17 H 3.388194 2.503943 1.746975 2.894492 4.215041 18 H 3.843180 4.207862 2.900250 1.746391 2.505713 19 C 3.687258 4.300926 5.821698 5.827581 4.318996 20 O 3.066145 3.059849 4.895509 5.406615 4.546882 21 O 3.550860 4.532574 5.404109 4.902625 3.078079 22 H 4.750894 5.119365 6.680896 6.684564 5.135974 23 H 3.728734 4.634908 6.279882 6.289128 4.655302 11 12 13 14 15 11 H 0.000000 12 H 2.490801 0.000000 13 C 3.900010 3.424796 0.000000 14 C 3.429070 3.895119 1.383976 0.000000 15 H 4.833821 4.079199 1.081423 2.212335 0.000000 16 H 4.079162 4.830174 2.213427 1.081257 2.693359 17 H 4.925011 4.290038 2.809307 3.342318 2.343015 18 H 4.288711 4.921125 3.327943 2.804727 3.424738 19 C 3.830693 3.818767 2.245810 2.245593 3.163871 20 O 4.016339 3.218824 1.393341 2.260484 2.109966 21 O 3.223632 4.002589 2.259282 1.392461 3.257325 22 H 4.887412 4.876953 2.867559 2.865899 3.569471 23 H 3.604950 3.589780 3.088448 3.088915 4.046454 16 17 18 19 20 16 H 0.000000 17 H 3.446100 0.000000 18 H 2.342908 2.343834 0.000000 19 C 3.163340 5.009128 5.003442 0.000000 20 O 3.258445 4.027077 4.639788 1.420727 0.000000 21 O 2.109371 4.650038 4.025746 1.420418 2.288265 22 H 3.566995 5.662465 5.655143 1.104463 2.075192 23 H 4.046507 5.719053 5.715672 1.093554 2.062883 21 22 23 21 O 0.000000 22 H 2.074004 0.000000 23 H 2.062933 1.806872 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 -1.095647 1.365206 0.291727 2 6 0 -2.082331 0.786130 -0.700697 3 6 0 -2.085300 -0.771553 -0.710592 4 6 0 -1.109380 -1.367473 0.282301 5 6 0 -0.815404 -0.712318 1.464001 6 6 0 -0.808277 0.699241 1.469409 7 1 0 -0.952198 2.443720 0.246894 8 1 0 -3.084969 1.147331 -0.433496 9 1 0 -3.091780 -1.132552 -0.457767 10 1 0 -0.974346 -2.446656 0.228986 11 1 0 -0.373112 -1.257210 2.294240 12 1 0 -0.359988 1.233540 2.303261 13 6 0 0.754921 0.692560 -0.889472 14 6 0 0.756168 -0.691410 -0.893725 15 1 0 0.449491 1.348511 -1.693161 16 1 0 0.451862 -1.344840 -1.699668 17 1 0 -1.887801 1.185290 -1.705216 18 1 0 -1.883549 -1.158503 -1.718475 19 6 0 2.585805 -0.001515 0.210434 20 8 0 1.798000 1.143704 -0.083336 21 8 0 1.796795 -1.144557 -0.087065 22 1 0 3.496321 -0.001860 -0.414705 23 1 0 2.848379 -0.003146 1.271995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530791 0.9991579 0.9275303 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 649.1215388198 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006871 -0.001024 -0.001875 Ang= 0.82 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) = -500.490583482 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 -0.000041913 -0.000026344 0.000184230 2 6 0.000055279 0.000064037 0.000039100 3 6 0.000037883 0.000013058 -0.000098926 4 6 -0.000188447 -0.000083186 0.000080814 5 6 -0.000048811 -0.000057940 -0.000077194 6 6 -0.000012640 0.000099465 -0.000169313 7 1 0.000004895 -0.000000620 0.000008074 8 1 0.000015733 -0.000002463 -0.000025120 9 1 0.000020414 -0.000047701 0.000010675 10 1 0.000027697 0.000008276 0.000012846 11 1 0.000045209 -0.000000782 0.000005063 12 1 0.000042077 0.000009224 0.000006000 13 6 -0.000087326 0.000388220 0.000098220 14 6 -0.000142298 -0.000724423 0.000245659 15 1 -0.000059986 0.000000346 -0.000034233 16 1 0.000114425 0.000020861 -0.000022083 17 1 -0.000013048 0.000033673 -0.000013382 18 1 -0.000038284 0.000018670 -0.000029121 19 6 0.000077601 -0.000133513 -0.000391699 20 8 0.000104278 0.000158458 -0.000070458 21 8 0.000110735 0.000320828 0.000145367 22 1 -0.000059982 -0.000099440 0.000050218 23 1 0.000036506 0.000041296 0.000045264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724423 RMS 0.000139177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368266 RMS 0.000058962 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04014 0.00058 0.00186 0.00354 0.00493 Eigenvalues --- 0.01415 0.01428 0.01583 0.01612 0.02249 Eigenvalues --- 0.02400 0.02488 0.02554 0.03006 0.03093 Eigenvalues --- 0.03649 0.04065 0.04259 0.04572 0.04676 Eigenvalues --- 0.04768 0.05263 0.05569 0.05993 0.07098 Eigenvalues --- 0.07297 0.08331 0.08408 0.08517 0.08892 Eigenvalues --- 0.09907 0.10314 0.10541 0.11570 0.11752 Eigenvalues --- 0.11799 0.13077 0.14870 0.18379 0.18419 Eigenvalues --- 0.24463 0.24991 0.26051 0.27250 0.28270 Eigenvalues --- 0.32113 0.32224 0.32257 0.32323 0.32615 Eigenvalues --- 0.33221 0.33538 0.34760 0.35112 0.35344 Eigenvalues --- 0.35423 0.35627 0.36071 0.36110 0.36973 Eigenvalues --- 0.38476 0.40979 0.44309 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.60162 -0.58635 0.15080 -0.14824 -0.13139 D73 R17 D43 D10 D34 1 0.12911 0.12479 -0.11029 0.10821 0.10580 RFO step: Lambda0=1.613462259D-08 Lambda=-7.60388296D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00599602 RMS(Int)= 0.00001973 Iteration 2 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 0.00004 0.00000 0.00018 0.00018 2.86221 R2 2.61372 -0.00011 0.00000 -0.00081 -0.00081 2.61291 R3 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05779 R4 4.33909 0.00003 0.00000 0.00985 0.00985 4.34894 R5 2.94366 -0.00012 0.00000 0.00017 0.00017 2.94383 R6 2.07625 0.00001 0.00000 0.00003 0.00003 2.07627 R7 2.07546 0.00000 0.00000 0.00011 0.00011 2.07556 R8 2.86178 0.00003 0.00000 0.00046 0.00046 2.86224 R9 2.07633 0.00001 0.00000 -0.00004 -0.00004 2.07629 R10 2.07549 0.00004 0.00000 0.00002 0.00002 2.07550 R11 2.61306 -0.00011 0.00000 -0.00015 -0.00014 2.61292 R12 2.05773 0.00000 0.00000 0.00004 0.00004 2.05777 R13 4.35883 -0.00011 0.00000 -0.01098 -0.01098 4.34785 R14 2.66751 -0.00010 0.00000 -0.00019 -0.00018 2.66733 R15 2.05436 -0.00001 0.00000 -0.00009 -0.00009 2.05427 R16 2.05429 -0.00002 0.00000 -0.00002 -0.00002 2.05427 R17 2.61534 -0.00037 0.00000 -0.00153 -0.00154 2.61380 R18 2.04359 0.00001 0.00000 -0.00001 -0.00001 2.04358 R19 2.63303 -0.00026 0.00000 -0.00110 -0.00110 2.63193 R20 2.04328 0.00006 0.00000 0.00034 0.00034 2.04362 R21 2.63137 0.00000 0.00000 0.00094 0.00094 2.63231 R22 2.68478 -0.00019 0.00000 -0.00050 -0.00050 2.68428 R23 2.68420 0.00002 0.00000 0.00028 0.00028 2.68449 R24 2.08713 0.00002 0.00000 0.00019 0.00019 2.08733 R25 2.06652 0.00003 0.00000 0.00000 0.00000 2.06651 A1 2.10505 0.00000 0.00000 0.00144 0.00142 2.10648 A2 2.02365 -0.00002 0.00000 -0.00009 -0.00008 2.02357 A3 1.64683 -0.00002 0.00000 -0.00365 -0.00365 1.64318 A4 2.07667 0.00002 0.00000 0.00023 0.00023 2.07690 A5 1.70068 -0.00001 0.00000 -0.00213 -0.00212 1.69855 A6 1.73432 0.00002 0.00000 0.00205 0.00205 1.73637 A7 1.96898 -0.00001 0.00000 0.00009 0.00007 1.96905 A8 1.88542 0.00003 0.00000 0.00084 0.00084 1.88626 A9 1.92301 0.00001 0.00000 -0.00050 -0.00050 1.92251 A10 1.90557 0.00000 0.00000 0.00025 0.00026 1.90582 A11 1.93688 -0.00002 0.00000 -0.00017 -0.00016 1.93672 A12 1.83857 0.00000 0.00000 -0.00050 -0.00051 1.83807 A13 1.96937 -0.00003 0.00000 -0.00020 -0.00022 1.96915 A14 1.90586 -0.00002 0.00000 -0.00019 -0.00018 1.90568 A15 1.93669 0.00002 0.00000 0.00004 0.00005 1.93674 A16 1.88616 0.00003 0.00000 -0.00037 -0.00036 1.88580 A17 1.92266 -0.00001 0.00000 0.00010 0.00011 1.92277 A18 1.83762 0.00001 0.00000 0.00065 0.00064 1.83827 A19 2.10698 0.00004 0.00000 -0.00123 -0.00124 2.10575 A20 2.02395 -0.00005 0.00000 -0.00025 -0.00025 2.02371 A21 1.64245 -0.00002 0.00000 0.00188 0.00188 1.64433 A22 2.07721 0.00001 0.00000 -0.00010 -0.00010 2.07711 A23 1.69602 -0.00001 0.00000 0.00285 0.00285 1.69887 A24 1.73678 0.00003 0.00000 -0.00097 -0.00097 1.73581 A25 2.06933 -0.00002 0.00000 -0.00053 -0.00053 2.06879 A26 2.09632 0.00002 0.00000 0.00050 0.00051 2.09683 A27 2.09005 0.00001 0.00000 0.00020 0.00020 2.09025 A28 2.06823 0.00003 0.00000 0.00081 0.00081 2.06904 A29 2.09688 0.00000 0.00000 -0.00031 -0.00031 2.09657 A30 2.09037 -0.00002 0.00000 -0.00020 -0.00020 2.09017 A31 1.87051 -0.00003 0.00000 -0.00241 -0.00242 1.86809 A32 1.54779 0.00003 0.00000 -0.00210 -0.00209 1.54569 A33 1.78326 -0.00001 0.00000 0.00194 0.00195 1.78520 A34 2.21997 0.00001 0.00000 0.00093 0.00093 2.22090 A35 1.90169 0.00003 0.00000 -0.00025 -0.00026 1.90143 A36 2.03199 -0.00004 0.00000 0.00096 0.00096 2.03295 A37 1.86586 0.00007 0.00000 0.00289 0.00288 1.86874 A38 1.54608 -0.00007 0.00000 0.00004 0.00004 1.54612 A39 1.78614 -0.00007 0.00000 -0.00197 -0.00197 1.78418 A40 2.22227 -0.00003 0.00000 -0.00161 -0.00161 2.22066 A41 1.90109 0.00012 0.00000 0.00071 0.00070 1.90179 A42 2.03249 -0.00006 0.00000 0.00022 0.00022 2.03270 A43 1.87271 0.00003 0.00000 -0.00018 -0.00020 1.87251 A44 1.91809 -0.00004 0.00000 -0.00012 -0.00012 1.91797 A45 1.91248 -0.00002 0.00000 -0.00039 -0.00038 1.91209 A46 1.91679 0.00014 0.00000 0.00151 0.00152 1.91831 A47 1.91292 -0.00010 0.00000 -0.00096 -0.00095 1.91197 A48 1.92997 -0.00001 0.00000 0.00011 0.00011 1.93009 A49 1.84808 0.00001 0.00000 -0.00126 -0.00129 1.84680 A50 1.84895 -0.00021 0.00000 -0.00248 -0.00250 1.84645 D1 -0.55768 0.00001 0.00000 0.00983 0.00983 -0.54785 D2 1.55032 0.00002 0.00000 0.01076 0.01077 1.56109 D3 -2.73297 0.00003 0.00000 0.01036 0.01037 -2.72260 D4 3.00160 -0.00001 0.00000 0.00576 0.00576 3.00736 D5 -1.17359 0.00000 0.00000 0.00670 0.00669 -1.16689 D6 0.82631 0.00002 0.00000 0.00630 0.00630 0.83261 D7 1.21039 -0.00002 0.00000 0.00534 0.00534 1.21573 D8 -2.96480 -0.00001 0.00000 0.00628 0.00628 -2.95852 D9 -0.96490 0.00001 0.00000 0.00588 0.00588 -0.95902 D10 0.58370 0.00000 0.00000 -0.00292 -0.00292 0.58078 D11 -2.80913 0.00001 0.00000 -0.00161 -0.00162 -2.81074 D12 -2.98802 0.00000 0.00000 0.00121 0.00121 -2.98681 D13 -0.09766 0.00001 0.00000 0.00251 0.00251 -0.09514 D14 -1.15417 0.00003 0.00000 0.00240 0.00240 -1.15176 D15 1.73620 0.00004 0.00000 0.00370 0.00371 1.73990 D16 -1.13030 -0.00003 0.00000 0.00409 0.00409 -1.12622 D17 1.11664 -0.00001 0.00000 0.00377 0.00377 1.12042 D18 -3.12853 -0.00005 0.00000 0.00443 0.00444 -3.12409 D19 0.99317 -0.00003 0.00000 0.00447 0.00446 0.99763 D20 -3.04307 -0.00002 0.00000 0.00415 0.00415 -3.03892 D21 -1.00506 -0.00005 0.00000 0.00481 0.00482 -1.00024 D22 3.10713 -0.00001 0.00000 0.00465 0.00465 3.11177 D23 -0.92911 0.00000 0.00000 0.00433 0.00433 -0.92478 D24 1.10890 -0.00003 0.00000 0.00499 0.00500 1.11390 D25 0.00834 0.00001 0.00000 -0.01195 -0.01195 -0.00361 D26 2.10619 0.00002 0.00000 -0.01267 -0.01267 2.09352 D27 -2.15904 0.00003 0.00000 -0.01197 -0.01197 -2.17101 D28 -2.08812 -0.00001 0.00000 -0.01324 -0.01323 -2.10136 D29 0.00973 -0.00001 0.00000 -0.01395 -0.01395 -0.00423 D30 2.02768 0.00000 0.00000 -0.01325 -0.01325 2.01443 D31 2.17603 0.00000 0.00000 -0.01268 -0.01268 2.16335 D32 -2.00930 0.00000 0.00000 -0.01340 -0.01340 -2.02270 D33 0.00865 0.00001 0.00000 -0.01269 -0.01269 -0.00405 D34 0.54405 -0.00001 0.00000 0.00924 0.00924 0.55329 D35 -3.00798 -0.00001 0.00000 0.00512 0.00512 -3.00285 D36 -1.21619 0.00001 0.00000 0.00495 0.00495 -1.21124 D37 -1.56507 0.00002 0.00000 0.00985 0.00985 -1.55522 D38 1.16609 0.00002 0.00000 0.00573 0.00573 1.17182 D39 2.95787 0.00003 0.00000 0.00555 0.00556 2.96343 D40 2.71912 -0.00001 0.00000 0.00923 0.00922 2.72834 D41 -0.83291 -0.00001 0.00000 0.00511 0.00511 -0.82780 D42 0.95888 0.00001 0.00000 0.00493 0.00494 0.96381 D43 -0.57894 0.00000 0.00000 -0.00244 -0.00243 -0.58137 D44 2.81292 -0.00002 0.00000 -0.00323 -0.00323 2.80969 D45 2.98536 0.00002 0.00000 0.00185 0.00185 2.98720 D46 0.09403 0.00000 0.00000 0.00105 0.00105 0.09508 D47 1.15128 -0.00002 0.00000 0.00129 0.00129 1.15257 D48 -1.74005 -0.00003 0.00000 0.00049 0.00049 -1.73956 D49 1.12337 0.00002 0.00000 0.00480 0.00481 1.12818 D50 -1.12439 0.00006 0.00000 0.00590 0.00590 -1.11849 D51 3.12042 0.00014 0.00000 0.00583 0.00582 3.12625 D52 -1.00044 -0.00002 0.00000 0.00523 0.00524 -0.99520 D53 3.03499 0.00002 0.00000 0.00633 0.00633 3.04132 D54 0.99661 0.00011 0.00000 0.00626 0.00626 1.00287 D55 -3.11432 -0.00004 0.00000 0.00481 0.00481 -3.10950 D56 0.92111 0.00001 0.00000 0.00590 0.00590 0.92701 D57 -1.11726 0.00009 0.00000 0.00583 0.00583 -1.11143 D58 -0.00015 0.00000 0.00000 -0.00071 -0.00071 -0.00087 D59 -2.89148 -0.00002 0.00000 -0.00199 -0.00199 -2.89347 D60 2.89210 0.00002 0.00000 0.00012 0.00012 2.89222 D61 0.00077 0.00000 0.00000 -0.00116 -0.00116 -0.00038 D62 0.00434 0.00001 0.00000 -0.00579 -0.00579 -0.00145 D63 1.77575 -0.00003 0.00000 -0.00407 -0.00407 1.77168 D64 -1.91370 0.00001 0.00000 -0.00521 -0.00522 -1.91892 D65 -1.77220 0.00000 0.00000 -0.00139 -0.00139 -1.77359 D66 -0.00079 -0.00004 0.00000 0.00034 0.00034 -0.00045 D67 2.59294 0.00000 0.00000 -0.00081 -0.00081 2.59213 D68 1.92154 0.00000 0.00000 -0.00482 -0.00482 1.91672 D69 -2.59023 -0.00004 0.00000 -0.00310 -0.00310 -2.59333 D70 0.00350 0.00000 0.00000 -0.00425 -0.00425 -0.00075 D71 2.15552 0.00003 0.00000 0.00748 0.00747 2.16299 D72 0.18032 0.00005 0.00000 0.00939 0.00939 0.18971 D73 -2.47587 0.00004 0.00000 0.00633 0.00633 -2.46954 D74 -2.15702 -0.00012 0.00000 -0.00516 -0.00515 -2.16217 D75 -0.18593 -0.00003 0.00000 -0.00256 -0.00256 -0.18849 D76 2.47471 0.00001 0.00000 -0.00424 -0.00424 2.47047 D77 -0.29371 -0.00008 0.00000 -0.01113 -0.01113 -0.30485 D78 1.78972 0.00009 0.00000 -0.00948 -0.00948 1.78024 D79 -2.36939 0.00003 0.00000 -0.00966 -0.00966 -2.37905 D80 0.29598 0.00004 0.00000 0.00835 0.00835 0.30433 D81 -1.78828 -0.00001 0.00000 0.00775 0.00775 -1.78053 D82 2.37137 -0.00001 0.00000 0.00725 0.00725 2.37862 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.026574 0.001800 NO RMS Displacement 0.005997 0.001200 NO Predicted change in Energy=-3.811192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137266 -1.365794 0.292263 2 6 0 2.084066 -0.775500 -0.732037 3 6 0 2.083836 0.782303 -0.727823 4 6 0 1.133195 1.366925 0.296191 5 6 0 0.881406 0.704299 1.483366 6 6 0 0.884058 -0.707188 1.481365 7 1 0 0.998564 -2.444890 0.246573 8 1 0 3.097096 -1.137205 -0.508170 9 1 0 3.095854 1.142940 -0.497711 10 1 0 0.990951 2.445660 0.253068 11 1 0 0.462856 1.241945 2.330406 12 1 0 0.467841 -1.248724 2.327078 13 6 0 -0.758254 -0.692063 -0.825475 14 6 0 -0.759060 0.691099 -0.824625 15 1 0 -0.477538 -1.345950 -1.639780 16 1 0 -0.478681 1.346115 -1.638166 17 1 0 1.851047 -1.165827 -1.731885 18 1 0 1.854752 1.177983 -1.726442 19 6 0 -2.556681 -0.002153 0.325793 20 8 0 -1.773656 -1.145322 0.013151 21 8 0 -1.775635 1.142685 0.013816 22 1 0 -3.481094 -0.003017 -0.278792 23 1 0 -2.795223 -0.002607 1.393011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514618 0.000000 3 C 2.559470 1.557808 0.000000 4 C 2.732725 2.559569 1.514630 0.000000 5 C 2.401973 2.923048 2.518189 1.382699 0.000000 6 C 1.382693 2.518697 2.922081 2.401802 1.411491 7 H 1.088933 2.218751 3.541474 3.814515 3.385377 8 H 2.129291 1.098716 2.181617 3.282465 3.502376 9 H 3.279310 2.181521 1.098723 2.128962 3.003473 10 H 3.814463 3.541356 2.218851 1.088927 2.134941 11 H 3.377745 4.009609 3.491648 2.145461 1.087071 12 H 2.145299 3.492036 4.008607 3.377695 2.167299 13 C 2.301358 2.845080 3.203243 3.012499 3.157382 14 C 3.012358 3.200446 2.846006 2.300783 2.831630 15 H 2.518090 2.776910 3.452790 3.701640 3.975461 16 H 3.700310 3.448187 2.777247 2.517998 3.464928 17 H 2.155608 1.098340 2.203983 3.323137 3.843880 18 H 3.325771 2.203979 1.098309 2.155780 3.387425 19 C 3.937751 4.822199 4.822848 3.935789 3.695874 20 O 2.932572 3.946403 4.375502 3.852438 3.554150 21 O 3.854217 4.374131 3.946570 2.931094 3.067837 22 H 4.848970 5.636770 5.637978 4.847578 4.757825 23 H 4.305159 5.377793 5.377660 4.302453 3.745060 6 7 8 9 10 6 C 0.000000 7 H 2.134815 0.000000 8 H 3.006776 2.585249 0.000000 9 H 3.497393 4.221979 2.280170 0.000000 10 H 3.385350 4.890561 4.225193 2.586767 0.000000 11 H 2.167349 4.268735 4.545008 3.865323 2.458281 12 H 1.087073 2.457841 3.868340 4.539377 4.268915 13 C 2.831772 2.703350 3.893913 4.281217 3.750771 14 C 3.157949 3.751152 4.279344 3.895048 2.702304 15 H 3.464608 2.635313 3.755279 4.502003 4.485046 16 H 3.975499 4.483995 4.497772 3.757555 2.635448 17 H 3.386797 2.505400 1.746693 2.898816 4.209826 18 H 3.845275 4.213200 2.896153 1.746810 2.504319 19 C 3.697446 4.314279 5.826580 5.825851 4.310773 20 O 3.067745 3.070597 4.898578 5.404558 4.538255 21 O 3.556641 4.541040 5.404986 4.898271 3.067406 22 H 4.759051 5.128946 6.679190 6.679625 5.126215 23 H 3.747179 4.655307 6.294539 6.292209 4.650655 11 12 13 14 15 11 H 0.000000 12 H 2.490677 0.000000 13 C 3.897574 3.428086 0.000000 14 C 3.427934 3.898902 1.383163 0.000000 15 H 4.831555 4.079112 1.081417 2.212081 0.000000 16 H 4.080062 4.832417 2.211967 1.081438 2.692066 17 H 4.922057 4.288976 2.802585 3.329257 2.337356 18 H 4.289461 4.923764 3.337156 2.807551 3.437633 19 C 3.831951 3.834946 2.244044 2.243992 3.161029 20 O 4.008827 3.223237 1.392759 2.259141 2.110060 21 O 3.222930 4.012879 2.259596 1.392959 3.257720 22 H 4.890049 4.892487 2.861382 2.861678 3.560493 23 H 3.611467 3.615642 3.089704 3.089514 4.046487 16 17 18 19 20 16 H 0.000000 17 H 3.427282 0.000000 18 H 2.341147 2.343819 0.000000 19 C 3.161178 5.001623 5.006508 0.000000 20 O 3.257463 4.022939 4.646425 1.420461 0.000000 21 O 2.110099 4.639991 4.026096 1.420569 2.288008 22 H 3.561256 5.647595 5.653468 1.104565 2.074955 23 H 4.046412 5.718905 5.722503 1.093552 2.062380 21 22 23 21 O 0.000000 22 H 2.075294 0.000000 23 H 2.062385 1.807026 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 -1.103916 1.366432 0.286274 2 6 0 -2.081869 0.777932 -0.709388 3 6 0 -2.082850 -0.779874 -0.706676 4 6 0 -1.102076 -1.366293 0.287458 5 6 0 -0.813809 -0.705044 1.467080 6 6 0 -0.815308 0.706446 1.466513 7 1 0 -0.965736 2.445457 0.237429 8 1 0 -3.087328 1.140258 -0.454537 9 1 0 -3.087729 -1.139897 -0.446305 10 1 0 -0.962134 -2.445102 0.239004 11 1 0 -0.370210 -1.243871 2.300513 12 1 0 -0.373153 1.246804 2.299724 13 6 0 0.756234 0.692228 -0.889116 14 6 0 0.755877 -0.690935 -0.889616 15 1 0 0.451499 1.347148 -1.693900 16 1 0 0.450377 -1.344917 -1.694901 17 1 0 -1.878962 1.169048 -1.715473 18 1 0 -1.884514 -1.174761 -1.712166 19 6 0 2.588174 -0.000308 0.206386 20 8 0 1.797005 1.143818 -0.081255 21 8 0 1.797037 -1.144189 -0.082843 22 1 0 3.493816 0.000384 -0.425971 23 1 0 2.858991 -0.001101 1.265874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535109 0.9989874 0.9273721 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 649.1480272349 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002151 0.000307 -0.000816 Ang= 0.27 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) = -500.490586177 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000049473 -0.000045848 -0.000015369 2 6 -0.000015534 0.000057538 -0.000022200 3 6 -0.000004896 -0.000055439 -0.000007732 4 6 0.000038950 0.000035832 -0.000022940 5 6 -0.000011134 -0.000031200 0.000007298 6 6 -0.000031559 0.000024101 0.000025845 7 1 0.000001240 -0.000000718 0.000000047 8 1 0.000003452 0.000021608 0.000016282 9 1 0.000003518 -0.000008956 0.000003483 10 1 0.000006546 -0.000000801 0.000013189 11 1 -0.000003590 -0.000001620 0.000000034 12 1 -0.000000248 -0.000000952 0.000002640 13 6 0.000017240 -0.000123673 -0.000026019 14 6 0.000043208 0.000259307 -0.000086212 15 1 0.000011921 -0.000006714 0.000017807 16 1 -0.000009315 -0.000001719 0.000017477 17 1 0.000007546 0.000008806 -0.000006356 18 1 -0.000003039 -0.000022366 -0.000004743 19 6 -0.000020017 0.000031288 0.000132808 20 8 -0.000062171 -0.000042330 0.000020410 21 8 -0.000039246 -0.000116363 -0.000048832 22 1 0.000027846 0.000030321 -0.000013515 23 1 -0.000010190 -0.000010103 -0.000003400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259307 RMS 0.000047984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130991 RMS 0.000020783 Search for a saddle point. Step number 15 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03992 0.00060 0.00164 0.00339 0.00502 Eigenvalues --- 0.01414 0.01427 0.01580 0.01614 0.02261 Eigenvalues --- 0.02424 0.02487 0.02554 0.03029 0.03082 Eigenvalues --- 0.03650 0.04065 0.04259 0.04572 0.04685 Eigenvalues --- 0.04768 0.05264 0.05577 0.05992 0.07098 Eigenvalues --- 0.07297 0.08331 0.08411 0.08515 0.08889 Eigenvalues --- 0.09940 0.10317 0.10560 0.11596 0.11753 Eigenvalues --- 0.11800 0.13081 0.14875 0.18379 0.18491 Eigenvalues --- 0.24463 0.24991 0.26033 0.27241 0.28251 Eigenvalues --- 0.32112 0.32217 0.32252 0.32331 0.32623 Eigenvalues --- 0.33221 0.33538 0.34761 0.35112 0.35345 Eigenvalues --- 0.35423 0.35628 0.36072 0.36110 0.36973 Eigenvalues --- 0.38474 0.40987 0.44325 Eigenvectors required to have negative eigenvalues: R13 R4 D67 D69 D73 1 -0.59702 -0.59056 -0.15243 0.14642 0.13522 D76 R17 D10 D43 D1 1 -0.13012 0.12335 0.11041 -0.10955 -0.10576 RFO step: Lambda0=9.137399865D-11 Lambda=-7.51487727D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179882 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86221 0.00002 0.00000 0.00002 0.00002 2.86223 R2 2.61291 0.00003 0.00000 0.00014 0.00014 2.61305 R3 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R4 4.34894 0.00001 0.00000 -0.00044 -0.00044 4.34850 R5 2.94383 -0.00004 0.00000 -0.00026 -0.00026 2.94357 R6 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R7 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R8 2.86224 0.00002 0.00000 0.00000 0.00000 2.86224 R9 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.07550 0.00000 0.00000 0.00002 0.00002 2.07553 R11 2.61292 0.00003 0.00000 0.00013 0.00013 2.61305 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34785 0.00001 0.00000 0.00046 0.00046 4.34831 R14 2.66733 -0.00002 0.00000 -0.00008 -0.00008 2.66725 R15 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R16 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R17 2.61380 0.00013 0.00000 0.00043 0.00043 2.61423 R18 2.04358 -0.00001 0.00000 -0.00003 -0.00003 2.04355 R19 2.63193 0.00009 0.00000 0.00017 0.00017 2.63210 R20 2.04362 -0.00002 0.00000 -0.00006 -0.00006 2.04356 R21 2.63231 0.00000 0.00000 -0.00020 -0.00020 2.63212 R22 2.68428 0.00005 0.00000 0.00012 0.00012 2.68440 R23 2.68449 0.00000 0.00000 -0.00007 -0.00007 2.68441 R24 2.08733 -0.00001 0.00000 -0.00007 -0.00007 2.08725 R25 2.06651 0.00000 0.00000 0.00004 0.00004 2.06655 A1 2.10648 -0.00001 0.00000 -0.00042 -0.00042 2.10606 A2 2.02357 0.00002 0.00000 0.00013 0.00013 2.02370 A3 1.64318 0.00001 0.00000 0.00075 0.00075 1.64393 A4 2.07690 0.00000 0.00000 0.00005 0.00005 2.07696 A5 1.69855 -0.00001 0.00000 -0.00004 -0.00004 1.69851 A6 1.73637 0.00000 0.00000 -0.00014 -0.00014 1.73623 A7 1.96905 0.00002 0.00000 0.00013 0.00013 1.96917 A8 1.88626 0.00000 0.00000 -0.00030 -0.00030 1.88597 A9 1.92251 0.00001 0.00000 0.00023 0.00023 1.92274 A10 1.90582 -0.00002 0.00000 -0.00020 -0.00020 1.90562 A11 1.93672 -0.00001 0.00000 -0.00005 -0.00005 1.93667 A12 1.83807 0.00001 0.00000 0.00018 0.00018 1.83824 A13 1.96915 0.00001 0.00000 0.00002 0.00002 1.96917 A14 1.90568 -0.00001 0.00000 -0.00006 -0.00006 1.90563 A15 1.93674 -0.00001 0.00000 -0.00007 -0.00007 1.93667 A16 1.88580 0.00000 0.00000 0.00018 0.00018 1.88598 A17 1.92277 0.00001 0.00000 -0.00004 -0.00004 1.92273 A18 1.83827 0.00001 0.00000 -0.00003 -0.00003 1.83824 A19 2.10575 -0.00002 0.00000 0.00033 0.00033 2.10608 A20 2.02371 0.00002 0.00000 -0.00002 -0.00002 2.02369 A21 1.64433 0.00001 0.00000 -0.00040 -0.00040 1.64393 A22 2.07711 -0.00001 0.00000 -0.00015 -0.00015 2.07695 A23 1.69887 0.00000 0.00000 -0.00036 -0.00036 1.69851 A24 1.73581 -0.00001 0.00000 0.00040 0.00040 1.73621 A25 2.06879 0.00002 0.00000 0.00013 0.00013 2.06893 A26 2.09683 -0.00001 0.00000 -0.00015 -0.00015 2.09668 A27 2.09025 -0.00001 0.00000 -0.00001 -0.00001 2.09024 A28 2.06904 0.00000 0.00000 -0.00010 -0.00011 2.06893 A29 2.09657 0.00000 0.00000 0.00012 0.00012 2.09668 A30 2.09017 0.00000 0.00000 0.00007 0.00007 2.09024 A31 1.86809 0.00000 0.00000 0.00025 0.00025 1.86834 A32 1.54569 -0.00001 0.00000 0.00035 0.00035 1.54605 A33 1.78520 0.00001 0.00000 -0.00039 -0.00039 1.78481 A34 2.22090 0.00000 0.00000 0.00000 0.00000 2.22090 A35 1.90143 -0.00001 0.00000 0.00014 0.00014 1.90157 A36 2.03295 0.00001 0.00000 -0.00030 -0.00030 2.03264 A37 1.86874 -0.00002 0.00000 -0.00033 -0.00033 1.86842 A38 1.54612 0.00001 0.00000 -0.00007 -0.00007 1.54605 A39 1.78418 0.00003 0.00000 0.00066 0.00066 1.78484 A40 2.22066 0.00002 0.00000 0.00021 0.00021 2.22086 A41 1.90179 -0.00005 0.00000 -0.00023 -0.00023 1.90157 A42 2.03270 0.00003 0.00000 -0.00007 -0.00007 2.03263 A43 1.87251 -0.00001 0.00000 0.00010 0.00010 1.87261 A44 1.91797 0.00001 0.00000 -0.00001 -0.00001 1.91796 A45 1.91209 0.00001 0.00000 0.00010 0.00010 1.91219 A46 1.91831 -0.00005 0.00000 -0.00036 -0.00036 1.91796 A47 1.91197 0.00003 0.00000 0.00024 0.00024 1.91221 A48 1.93009 0.00001 0.00000 -0.00006 -0.00006 1.93003 A49 1.84680 0.00000 0.00000 0.00045 0.00045 1.84724 A50 1.84645 0.00008 0.00000 0.00079 0.00079 1.84724 D1 -0.54785 0.00001 0.00000 -0.00269 -0.00269 -0.55054 D2 1.56109 -0.00001 0.00000 -0.00306 -0.00306 1.55802 D3 -2.72260 0.00000 0.00000 -0.00290 -0.00290 -2.72549 D4 3.00736 0.00001 0.00000 -0.00211 -0.00211 3.00525 D5 -1.16689 -0.00001 0.00000 -0.00248 -0.00248 -1.16937 D6 0.83261 0.00000 0.00000 -0.00231 -0.00231 0.83030 D7 1.21573 0.00000 0.00000 -0.00236 -0.00236 1.21337 D8 -2.95852 -0.00001 0.00000 -0.00273 -0.00273 -2.96125 D9 -0.95902 0.00000 0.00000 -0.00256 -0.00256 -0.96158 D10 0.58078 -0.00002 0.00000 0.00020 0.00020 0.58098 D11 -2.81074 -0.00001 0.00000 0.00056 0.00056 -2.81018 D12 -2.98681 -0.00001 0.00000 -0.00039 -0.00039 -2.98720 D13 -0.09514 0.00000 0.00000 -0.00003 -0.00003 -0.09517 D14 -1.15176 -0.00002 0.00000 -0.00057 -0.00056 -1.15233 D15 1.73990 -0.00001 0.00000 -0.00020 -0.00020 1.73970 D16 -1.12622 0.00002 0.00000 -0.00089 -0.00089 -1.12711 D17 1.12042 0.00002 0.00000 -0.00071 -0.00071 1.11971 D18 -3.12409 0.00003 0.00000 -0.00097 -0.00097 -3.12506 D19 0.99763 0.00001 0.00000 -0.00118 -0.00118 0.99645 D20 -3.03892 0.00001 0.00000 -0.00100 -0.00100 -3.03992 D21 -1.00024 0.00001 0.00000 -0.00126 -0.00126 -1.00150 D22 3.11177 0.00001 0.00000 -0.00117 -0.00117 3.11060 D23 -0.92478 0.00000 0.00000 -0.00099 -0.00099 -0.92577 D24 1.11390 0.00001 0.00000 -0.00125 -0.00125 1.11265 D25 -0.00361 0.00000 0.00000 0.00369 0.00369 0.00007 D26 2.09352 -0.00001 0.00000 0.00389 0.00389 2.09741 D27 -2.17101 -0.00001 0.00000 0.00378 0.00378 -2.16723 D28 -2.10136 0.00001 0.00000 0.00411 0.00411 -2.09724 D29 -0.00423 0.00000 0.00000 0.00432 0.00432 0.00009 D30 2.01443 0.00000 0.00000 0.00421 0.00421 2.01864 D31 2.16335 0.00001 0.00000 0.00405 0.00404 2.16739 D32 -2.02270 0.00001 0.00000 0.00425 0.00425 -2.01846 D33 -0.00405 0.00000 0.00000 0.00414 0.00414 0.00009 D34 0.55329 -0.00001 0.00000 -0.00285 -0.00285 0.55043 D35 -3.00285 -0.00001 0.00000 -0.00249 -0.00249 -3.00534 D36 -1.21124 -0.00001 0.00000 -0.00224 -0.00224 -1.21349 D37 -1.55522 0.00000 0.00000 -0.00292 -0.00292 -1.55814 D38 1.17182 0.00000 0.00000 -0.00255 -0.00255 1.16927 D39 2.96343 0.00000 0.00000 -0.00231 -0.00231 2.96112 D40 2.72834 -0.00001 0.00000 -0.00296 -0.00296 2.72538 D41 -0.82780 -0.00001 0.00000 -0.00260 -0.00260 -0.83040 D42 0.96381 -0.00001 0.00000 -0.00236 -0.00236 0.96146 D43 -0.58137 0.00001 0.00000 0.00040 0.00040 -0.58097 D44 2.80969 0.00000 0.00000 0.00052 0.00052 2.81021 D45 2.98720 0.00001 0.00000 -0.00001 -0.00001 2.98720 D46 0.09508 0.00000 0.00000 0.00011 0.00011 0.09519 D47 1.15257 0.00002 0.00000 -0.00022 -0.00022 1.15235 D48 -1.73956 0.00001 0.00000 -0.00010 -0.00010 -1.73966 D49 1.12818 -0.00001 0.00000 -0.00116 -0.00116 1.12702 D50 -1.11849 -0.00002 0.00000 -0.00128 -0.00128 -1.11977 D51 3.12625 -0.00005 0.00000 -0.00124 -0.00124 3.12500 D52 -0.99520 0.00001 0.00000 -0.00136 -0.00136 -0.99656 D53 3.04132 -0.00001 0.00000 -0.00148 -0.00148 3.03983 D54 1.00287 -0.00004 0.00000 -0.00145 -0.00145 1.00142 D55 -3.10950 0.00002 0.00000 -0.00120 -0.00120 -3.11070 D56 0.92701 0.00000 0.00000 -0.00133 -0.00133 0.92569 D57 -1.11143 -0.00003 0.00000 -0.00129 -0.00129 -1.11272 D58 -0.00087 0.00000 0.00000 0.00088 0.00088 0.00002 D59 -2.89347 -0.00001 0.00000 0.00052 0.00052 -2.89296 D60 2.89222 0.00001 0.00000 0.00075 0.00075 2.89297 D61 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D62 -0.00145 -0.00001 0.00000 0.00151 0.00151 0.00006 D63 1.77168 -0.00001 0.00000 0.00124 0.00124 1.77293 D64 -1.91892 -0.00001 0.00000 0.00101 0.00101 -1.91791 D65 -1.77359 0.00001 0.00000 0.00083 0.00083 -1.77276 D66 -0.00045 0.00001 0.00000 0.00056 0.00056 0.00011 D67 2.59213 0.00000 0.00000 0.00032 0.00032 2.59246 D68 1.91672 0.00000 0.00000 0.00124 0.00124 1.91796 D69 -2.59333 0.00001 0.00000 0.00098 0.00098 -2.59235 D70 -0.00075 0.00000 0.00000 0.00074 0.00074 -0.00001 D71 2.16299 -0.00002 0.00000 -0.00252 -0.00252 2.16047 D72 0.18971 -0.00002 0.00000 -0.00267 -0.00268 0.18703 D73 -2.46954 -0.00002 0.00000 -0.00240 -0.00240 -2.47194 D74 -2.16217 0.00004 0.00000 0.00162 0.00162 -2.16055 D75 -0.18849 0.00001 0.00000 0.00148 0.00148 -0.18702 D76 2.47047 0.00001 0.00000 0.00137 0.00137 2.47184 D77 -0.30485 0.00003 0.00000 0.00364 0.00364 -0.30121 D78 1.78024 -0.00003 0.00000 0.00326 0.00326 1.78350 D79 -2.37905 -0.00001 0.00000 0.00324 0.00324 -2.37581 D80 0.30433 -0.00002 0.00000 -0.00313 -0.00313 0.30120 D81 -1.78053 0.00001 0.00000 -0.00298 -0.00297 -1.78350 D82 2.37862 0.00001 0.00000 -0.00282 -0.00282 2.37579 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008639 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-3.757011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136232 -1.365813 0.291961 2 6 0 2.084944 -0.775869 -0.730786 3 6 0 2.083442 0.781797 -0.728552 4 6 0 1.133668 1.366968 0.295952 5 6 0 0.881079 0.704328 1.483031 6 6 0 0.882394 -0.707117 1.480964 7 1 0 0.996944 -2.444816 0.246011 8 1 0 3.097710 -1.136266 -0.503598 9 1 0 3.095531 1.143496 -0.500420 10 1 0 0.992370 2.445841 0.253160 11 1 0 0.462792 1.242323 2.329988 12 1 0 0.465114 -1.248364 2.326345 13 6 0 -0.757973 -0.691211 -0.827002 14 6 0 -0.759242 0.692179 -0.824889 15 1 0 -0.476722 -1.344252 -1.641781 16 1 0 -0.479270 1.348188 -1.637726 17 1 0 1.854979 -1.167595 -1.730773 18 1 0 1.852628 1.175949 -1.727391 19 6 0 -2.556000 -0.002934 0.326838 20 8 0 -1.773917 -1.145782 0.010402 21 8 0 -1.776028 1.142324 0.013897 22 1 0 -3.482049 -0.002868 -0.275171 23 1 0 -2.791661 -0.004794 1.394714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559469 1.557668 0.000000 4 C 2.732785 2.559466 1.514630 0.000000 5 C 2.401923 2.922544 2.518488 1.382769 0.000000 6 C 1.382766 2.518470 2.922557 2.401920 1.411447 7 H 1.088926 2.218842 3.541367 3.814562 3.385373 8 H 2.129086 1.098725 2.181355 3.280690 3.499706 9 H 3.280755 2.181356 1.098723 2.129097 3.005120 10 H 3.814565 3.541367 2.218838 1.088928 2.134909 11 H 3.377787 4.009091 3.491885 2.145440 1.087078 12 H 2.145439 3.491869 4.009106 3.377783 2.167305 13 C 2.301125 2.845804 3.202044 3.012546 3.157574 14 C 3.012557 3.202095 2.845727 2.301028 2.831483 15 H 2.518222 2.777608 3.450871 3.701200 3.975520 16 H 3.701261 3.450993 2.777569 2.518141 3.464712 17 H 2.155769 1.098320 2.203808 3.324441 3.844622 18 H 3.324388 2.203812 1.098322 2.155762 3.387203 19 C 3.935890 4.822278 4.822248 3.935891 3.694660 20 O 2.932005 3.946771 4.375024 3.853505 3.555355 21 O 3.853483 4.375057 3.946736 2.931954 3.067640 22 H 4.848481 5.638841 5.638789 4.848451 4.756920 23 H 4.300788 5.375275 5.375279 4.300840 3.741614 6 7 8 9 10 6 C 0.000000 7 H 2.134908 0.000000 8 H 3.005044 2.586008 0.000000 9 H 3.499804 4.223412 2.279766 0.000000 10 H 3.385371 4.890664 4.223344 2.585976 0.000000 11 H 2.167307 4.268872 4.541992 3.866819 2.458073 12 H 1.087078 2.458074 3.866744 4.542102 4.268869 13 C 2.831566 2.703002 3.894735 4.280455 3.751205 14 C 3.157523 3.751233 4.280481 3.894642 2.702899 15 H 3.464777 2.635658 3.757032 4.500287 4.484845 16 H 3.975504 4.484925 4.500394 3.756935 2.635529 17 H 3.387214 2.505033 1.746803 2.897219 4.211532 18 H 3.844585 4.211466 2.897281 1.746802 2.505045 19 C 3.694649 4.311929 5.825677 5.825672 4.311943 20 O 3.067730 3.069311 4.898677 5.404928 4.539937 21 O 3.555268 4.539915 5.404915 4.898633 3.069272 22 H 4.756925 5.127974 6.680569 6.680527 5.127936 23 H 3.741574 4.650457 6.290351 6.290400 4.650554 11 12 13 14 15 11 H 0.000000 12 H 2.490691 0.000000 13 C 3.898128 3.427821 0.000000 14 C 3.427721 3.898080 1.383392 0.000000 15 H 4.831977 4.079494 1.081402 2.212279 0.000000 16 H 4.079392 4.831956 2.212260 1.081405 2.692444 17 H 4.922973 4.289341 2.805577 3.333697 2.340076 18 H 4.289333 4.922932 3.333500 2.805425 3.432872 19 C 3.830976 3.830960 2.244543 2.244548 3.161960 20 O 4.010784 3.222945 1.392847 2.259508 2.109932 21 O 3.222824 4.010677 2.259513 1.392856 3.257687 22 H 4.888673 4.888685 2.863376 2.863382 3.563555 23 H 3.608532 3.608460 3.089187 3.089197 4.046405 16 17 18 19 20 16 H 0.000000 17 H 3.433153 0.000000 18 H 2.339969 2.343547 0.000000 19 C 3.161937 5.004691 5.004561 0.000000 20 O 3.257656 4.025052 4.643510 1.420524 0.000000 21 O 2.109933 4.643685 4.024967 1.420530 2.288110 22 H 3.563507 5.653249 5.653081 1.104528 2.074975 23 H 4.046407 5.719444 5.719364 1.093572 2.062518 21 22 23 21 O 0.000000 22 H 2.074977 0.000000 23 H 2.062535 1.806975 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 -1.102840 1.366387 0.287017 2 6 0 -2.082775 0.778863 -0.707288 3 6 0 -2.082729 -0.778805 -0.707392 4 6 0 -1.102829 -1.366397 0.286909 5 6 0 -0.813629 -0.705775 1.466736 6 6 0 -0.813627 0.705672 1.466786 7 1 0 -0.963959 2.445328 0.238442 8 1 0 -3.087816 1.139864 -0.448894 9 1 0 -3.087769 -1.139902 -0.449136 10 1 0 -0.963951 -2.445336 0.238255 11 1 0 -0.370320 -1.245429 2.299796 12 1 0 -0.370317 1.245262 2.299888 13 6 0 0.755820 0.691698 -0.889993 14 6 0 0.755800 -0.691693 -0.889954 15 1 0 0.450574 1.346223 -1.694886 16 1 0 0.450612 -1.346221 -1.694870 17 1 0 -1.882926 1.171874 -1.713226 18 1 0 -1.882765 -1.171673 -1.713364 19 6 0 2.587411 0.000016 0.207651 20 8 0 1.797189 1.144066 -0.083187 21 8 0 1.797170 -1.144044 -0.083124 22 1 0 3.494735 -0.000011 -0.422227 23 1 0 2.855421 0.000054 1.267872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533939 0.9990643 0.9274435 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 649.1458599201 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 -0.000098 0.000063 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) = -500.490586541 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004981 -0.000001821 0.000002256 2 6 -0.000001659 0.000002102 -0.000002713 3 6 -0.000002064 -0.000002203 -0.000001905 4 6 0.000002912 0.000002733 0.000001745 5 6 0.000000671 -0.000004322 -0.000003026 6 6 -0.000002482 0.000003615 -0.000002472 7 1 0.000001314 -0.000000357 -0.000000046 8 1 -0.000000438 0.000000591 -0.000001239 9 1 -0.000000232 -0.000000426 -0.000000750 10 1 0.000001563 -0.000000241 0.000000451 11 1 0.000001712 -0.000000112 0.000000072 12 1 0.000001043 0.000000146 -0.000000229 13 6 -0.000000104 0.000005413 0.000001444 14 6 -0.000003781 -0.000001098 -0.000006000 15 1 -0.000000673 -0.000000570 0.000001431 16 1 0.000000093 0.000000669 0.000002423 17 1 -0.000001123 0.000000510 -0.000001224 18 1 -0.000000614 -0.000000846 -0.000000948 19 6 0.000001254 0.000001842 0.000001971 20 8 -0.000002616 -0.000003612 0.000002965 21 8 -0.000002042 -0.000003077 0.000002984 22 1 0.000001735 -0.000000156 0.000001163 23 1 0.000000550 0.000001220 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006000 RMS 0.000002122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003406 RMS 0.000000840 Search for a saddle point. Step number 16 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03981 0.00053 0.00189 0.00323 0.00497 Eigenvalues --- 0.01414 0.01426 0.01579 0.01614 0.02265 Eigenvalues --- 0.02429 0.02486 0.02553 0.03039 0.03081 Eigenvalues --- 0.03651 0.04065 0.04259 0.04571 0.04687 Eigenvalues --- 0.04768 0.05263 0.05571 0.05995 0.07098 Eigenvalues --- 0.07297 0.08331 0.08412 0.08513 0.08889 Eigenvalues --- 0.09946 0.10318 0.10576 0.11603 0.11753 Eigenvalues --- 0.11800 0.13087 0.14881 0.18380 0.18505 Eigenvalues --- 0.24466 0.24992 0.26048 0.27241 0.28259 Eigenvalues --- 0.32112 0.32228 0.32262 0.32333 0.32626 Eigenvalues --- 0.33221 0.33538 0.34761 0.35112 0.35345 Eigenvalues --- 0.35423 0.35628 0.36073 0.36111 0.36974 Eigenvalues --- 0.38475 0.40995 0.44326 Eigenvectors required to have negative eigenvalues: R13 R4 D67 D69 D73 1 -0.59760 -0.58959 -0.15253 0.14769 0.13238 D76 R17 D10 D43 D34 1 -0.12827 0.12313 0.11021 -0.11001 0.10694 RFO step: Lambda0=3.325316793D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009135 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34850 0.00000 0.00000 -0.00013 -0.00013 4.34837 R5 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34831 0.00000 0.00000 0.00000 0.00000 4.34832 R14 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63210 0.00000 0.00000 0.00003 0.00003 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R22 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68440 R23 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A2 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A3 1.64393 0.00000 0.00000 0.00000 0.00000 1.64393 A4 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A5 1.69851 0.00000 0.00000 -0.00003 -0.00003 1.69848 A6 1.73623 0.00000 0.00000 0.00003 0.00003 1.73625 A7 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A8 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A9 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A10 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A11 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A12 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A13 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A14 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A15 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A16 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A17 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A20 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A21 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A22 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A23 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A24 1.73621 0.00000 0.00000 0.00004 0.00004 1.73625 A25 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.86834 0.00000 0.00000 0.00003 0.00003 1.86837 A32 1.54605 0.00000 0.00000 -0.00001 -0.00001 1.54604 A33 1.78481 0.00000 0.00000 0.00001 0.00001 1.78483 A34 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22090 A35 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A36 2.03264 0.00000 0.00000 0.00000 0.00000 2.03265 A37 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86839 A38 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A39 1.78484 0.00000 0.00000 -0.00002 -0.00002 1.78482 A40 2.22086 0.00000 0.00000 0.00002 0.00002 2.22089 A41 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90155 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A44 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A45 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A46 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A48 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A49 1.84724 0.00000 0.00000 -0.00004 -0.00004 1.84721 A50 1.84724 0.00000 0.00000 -0.00002 -0.00002 1.84721 D1 -0.55054 0.00000 0.00000 0.00009 0.00009 -0.55045 D2 1.55802 0.00000 0.00000 0.00009 0.00009 1.55812 D3 -2.72549 0.00000 0.00000 0.00009 0.00009 -2.72540 D4 3.00525 0.00000 0.00000 0.00009 0.00009 3.00534 D5 -1.16937 0.00000 0.00000 0.00009 0.00009 -1.16928 D6 0.83030 0.00000 0.00000 0.00009 0.00009 0.83039 D7 1.21337 0.00000 0.00000 0.00006 0.00006 1.21344 D8 -2.96125 0.00000 0.00000 0.00007 0.00007 -2.96118 D9 -0.96158 0.00000 0.00000 0.00007 0.00007 -0.96151 D10 0.58098 0.00000 0.00000 -0.00003 -0.00003 0.58095 D11 -2.81018 0.00000 0.00000 -0.00002 -0.00002 -2.81020 D12 -2.98720 0.00000 0.00000 -0.00003 -0.00003 -2.98723 D13 -0.09517 0.00000 0.00000 -0.00002 -0.00002 -0.09519 D14 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D15 1.73970 0.00000 0.00000 -0.00001 -0.00001 1.73969 D16 -1.12711 0.00000 0.00000 0.00006 0.00006 -1.12705 D17 1.11971 0.00000 0.00000 0.00006 0.00006 1.11976 D18 -3.12506 0.00000 0.00000 0.00006 0.00006 -3.12500 D19 0.99645 0.00000 0.00000 0.00007 0.00007 0.99652 D20 -3.03992 0.00000 0.00000 0.00007 0.00007 -3.03985 D21 -1.00150 0.00000 0.00000 0.00007 0.00007 -1.00143 D22 3.11060 0.00000 0.00000 0.00007 0.00007 3.11067 D23 -0.92577 0.00000 0.00000 0.00006 0.00006 -0.92571 D24 1.11265 0.00000 0.00000 0.00006 0.00006 1.11272 D25 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D26 2.09741 0.00000 0.00000 -0.00012 -0.00012 2.09729 D27 -2.16723 0.00000 0.00000 -0.00012 -0.00012 -2.16735 D28 -2.09724 0.00000 0.00000 -0.00011 -0.00011 -2.09735 D29 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D30 2.01864 0.00000 0.00000 -0.00012 -0.00012 2.01851 D31 2.16739 0.00000 0.00000 -0.00011 -0.00011 2.16729 D32 -2.01846 0.00000 0.00000 -0.00013 -0.00013 -2.01858 D33 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D34 0.55043 0.00000 0.00000 0.00006 0.00006 0.55050 D35 -3.00534 0.00000 0.00000 0.00003 0.00003 -3.00531 D36 -1.21349 0.00000 0.00000 0.00008 0.00008 -1.21341 D37 -1.55814 0.00000 0.00000 0.00007 0.00007 -1.55807 D38 1.16927 0.00000 0.00000 0.00004 0.00004 1.16931 D39 2.96112 0.00000 0.00000 0.00009 0.00009 2.96121 D40 2.72538 0.00000 0.00000 0.00007 0.00007 2.72545 D41 -0.83040 0.00000 0.00000 0.00004 0.00004 -0.83036 D42 0.96146 0.00000 0.00000 0.00008 0.00008 0.96154 D43 -0.58097 0.00000 0.00000 0.00000 0.00000 -0.58096 D44 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81019 D45 2.98720 0.00000 0.00000 0.00004 0.00004 2.98723 D46 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D47 1.15235 0.00000 0.00000 0.00000 0.00000 1.15235 D48 -1.73966 0.00000 0.00000 -0.00002 -0.00002 -1.73968 D49 1.12702 0.00000 0.00000 0.00005 0.00005 1.12707 D50 -1.11977 0.00000 0.00000 0.00003 0.00003 -1.11974 D51 3.12500 0.00000 0.00000 0.00002 0.00002 3.12502 D52 -0.99656 0.00000 0.00000 0.00006 0.00006 -0.99650 D53 3.03983 0.00000 0.00000 0.00004 0.00004 3.03987 D54 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D55 -3.11070 0.00000 0.00000 0.00006 0.00006 -3.11064 D56 0.92569 0.00000 0.00000 0.00004 0.00004 0.92573 D57 -1.11272 0.00000 0.00000 0.00003 0.00003 -1.11269 D58 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D59 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D60 2.89297 0.00000 0.00000 0.00000 0.00000 2.89297 D61 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D63 1.77293 0.00000 0.00000 -0.00008 -0.00008 1.77285 D64 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D65 -1.77276 0.00000 0.00000 -0.00008 -0.00008 -1.77284 D66 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D67 2.59246 0.00000 0.00000 -0.00004 -0.00004 2.59241 D68 1.91796 0.00000 0.00000 -0.00005 -0.00005 1.91792 D69 -2.59235 0.00000 0.00000 -0.00005 -0.00005 -2.59241 D70 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D71 2.16047 0.00000 0.00000 0.00020 0.00020 2.16066 D72 0.18703 0.00000 0.00000 0.00016 0.00016 0.18719 D73 -2.47194 0.00000 0.00000 0.00020 0.00020 -2.47174 D74 -2.16055 0.00000 0.00000 -0.00011 -0.00011 -2.16066 D75 -0.18702 0.00000 0.00000 -0.00015 -0.00015 -0.18717 D76 2.47184 0.00000 0.00000 -0.00011 -0.00011 2.47174 D77 -0.30121 0.00000 0.00000 -0.00026 -0.00026 -0.30147 D78 1.78350 0.00000 0.00000 -0.00028 -0.00028 1.78321 D79 -2.37581 0.00000 0.00000 -0.00026 -0.00026 -2.37607 D80 0.30120 0.00000 0.00000 0.00026 0.00026 0.30146 D81 -1.78350 0.00000 0.00000 0.00028 0.00028 -1.78322 D82 2.37579 0.00000 0.00000 0.00027 0.00027 2.37606 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.054100D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,13) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,14) 2.301 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3834 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R19 R(13,20) 1.3928 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R21 R(14,21) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4205 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(19,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6684 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.9492 -DE/DX = 0.0 ! ! A3 A(2,1,13) 94.1902 -DE/DX = 0.0 ! ! A4 A(6,1,7) 119.0009 -DE/DX = 0.0 ! ! A5 A(6,1,13) 97.3175 -DE/DX = 0.0 ! ! A6 A(7,1,13) 99.4785 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8254 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.058 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.165 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1842 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.9628 -DE/DX = 0.0 ! ! A12 A(8,2,17) 105.3236 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8251 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.1844 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.963 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0588 -DE/DX = 0.0 ! ! A17 A(4,3,18) 110.1643 -DE/DX = 0.0 ! ! A18 A(9,3,18) 105.3235 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.6695 -DE/DX = 0.0 ! ! A20 A(3,4,10) 115.9486 -DE/DX = 0.0 ! ! A21 A(3,4,14) 94.1903 -DE/DX = 0.0 ! ! A22 A(5,4,10) 119.0007 -DE/DX = 0.0 ! ! A23 A(5,4,14) 97.3175 -DE/DX = 0.0 ! ! A24 A(10,4,14) 99.4775 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5408 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.131 -DE/DX = 0.0 ! ! A27 A(6,5,11) 119.762 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5412 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1311 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.7618 -DE/DX = 0.0 ! ! A31 A(1,13,14) 107.048 -DE/DX = 0.0 ! ! A32 A(1,13,15) 88.582 -DE/DX = 0.0 ! ! A33 A(1,13,20) 102.2623 -DE/DX = 0.0 ! ! A34 A(14,13,15) 127.2484 -DE/DX = 0.0 ! ! A35 A(14,13,20) 108.9519 -DE/DX = 0.0 ! ! A36 A(15,13,20) 116.462 -DE/DX = 0.0 ! ! A37 A(4,14,13) 107.0523 -DE/DX = 0.0 ! ! A38 A(4,14,16) 88.5822 -DE/DX = 0.0 ! ! A39 A(4,14,21) 102.2639 -DE/DX = 0.0 ! ! A40 A(13,14,16) 127.2461 -DE/DX = 0.0 ! ! A41 A(13,14,21) 108.9517 -DE/DX = 0.0 ! ! A42 A(16,14,21) 116.4612 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.2927 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.891 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.5604 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.8907 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.5614 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.5826 -DE/DX = 0.0 ! ! A49 A(13,20,19) 105.8393 -DE/DX = 0.0 ! ! A50 A(14,21,19) 105.8388 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.5437 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 89.2681 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -156.1593 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 172.1882 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -67.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 47.5726 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 69.5212 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -169.667 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -55.0944 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.2876 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -161.0113 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -171.1538 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -5.4528 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) -66.0235 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 99.6775 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) -64.5787 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) 64.1544 -DE/DX = 0.0 ! ! D18 D(2,1,13,20) -179.0527 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) 57.0924 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) -174.1745 -DE/DX = 0.0 ! ! D21 D(6,1,13,20) -57.3816 -DE/DX = 0.0 ! ! D22 D(7,1,13,14) 178.2243 -DE/DX = 0.0 ! ! D23 D(7,1,13,15) -53.0426 -DE/DX = 0.0 ! ! D24 D(7,1,13,20) 63.7503 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0042 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.1725 -DE/DX = 0.0 ! ! D27 D(1,2,3,18) -124.1732 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.1632 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0051 -DE/DX = 0.0 ! ! D30 D(8,2,3,18) 115.6594 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) 124.1826 -DE/DX = 0.0 ! ! D32 D(17,2,3,9) -115.6491 -DE/DX = 0.0 ! ! D33 D(17,2,3,18) 0.0052 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 31.5376 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -172.1935 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) -69.5276 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -89.2748 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 66.994 -DE/DX = 0.0 ! ! D39 D(9,3,4,14) 169.6599 -DE/DX = 0.0 ! ! D40 D(18,3,4,5) 156.1527 -DE/DX = 0.0 ! ! D41 D(18,3,4,10) -47.5785 -DE/DX = 0.0 ! ! D42 D(18,3,4,14) 55.0875 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -33.2869 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 161.0132 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 171.1538 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 5.4539 -DE/DX = 0.0 ! ! D47 D(14,4,5,6) 66.0247 -DE/DX = 0.0 ! ! D48 D(14,4,5,11) -99.6752 -DE/DX = 0.0 ! ! D49 D(3,4,14,13) 64.5734 -DE/DX = 0.0 ! ! D50 D(3,4,14,16) -64.1582 -DE/DX = 0.0 ! ! D51 D(3,4,14,21) 179.0495 -DE/DX = 0.0 ! ! D52 D(5,4,14,13) -57.0988 -DE/DX = 0.0 ! ! D53 D(5,4,14,16) 174.1695 -DE/DX = 0.0 ! ! D54 D(5,4,14,21) 57.3773 -DE/DX = 0.0 ! ! D55 D(10,4,14,13) -178.2303 -DE/DX = 0.0 ! ! D56 D(10,4,14,16) 53.0381 -DE/DX = 0.0 ! ! D57 D(10,4,14,21) -63.7542 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0009 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -165.7542 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 165.7549 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! ! D62 D(1,13,14,4) 0.0034 -DE/DX = 0.0 ! ! D63 D(1,13,14,16) 101.5812 -DE/DX = 0.0 ! ! D64 D(1,13,14,21) -109.8883 -DE/DX = 0.0 ! ! D65 D(15,13,14,4) -101.5716 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) 0.0062 -DE/DX = 0.0 ! ! D67 D(15,13,14,21) 148.5368 -DE/DX = 0.0 ! ! D68 D(20,13,14,4) 109.8912 -DE/DX = 0.0 ! ! D69 D(20,13,14,16) -148.531 -DE/DX = 0.0 ! ! D70 D(20,13,14,21) -0.0004 -DE/DX = 0.0 ! ! D71 D(1,13,20,19) 123.7856 -DE/DX = 0.0 ! ! D72 D(14,13,20,19) 10.7161 -DE/DX = 0.0 ! ! D73 D(15,13,20,19) -141.6318 -DE/DX = 0.0 ! ! D74 D(4,14,21,19) -123.7904 -DE/DX = 0.0 ! ! D75 D(13,14,21,19) -10.7154 -DE/DX = 0.0 ! ! D76 D(16,14,21,19) 141.6261 -DE/DX = 0.0 ! ! D77 D(21,19,20,13) -17.2579 -DE/DX = 0.0 ! ! D78 D(22,19,20,13) 102.1868 -DE/DX = 0.0 ! ! D79 D(23,19,20,13) -136.1238 -DE/DX = 0.0 ! ! D80 D(20,19,21,14) 17.2576 -DE/DX = 0.0 ! ! D81 D(22,19,21,14) -102.1873 -DE/DX = 0.0 ! ! D82 D(23,19,21,14) 136.1229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136232 -1.365813 0.291961 2 6 0 2.084944 -0.775869 -0.730786 3 6 0 2.083442 0.781797 -0.728552 4 6 0 1.133668 1.366968 0.295952 5 6 0 0.881079 0.704328 1.483031 6 6 0 0.882394 -0.707117 1.480964 7 1 0 0.996944 -2.444816 0.246011 8 1 0 3.097710 -1.136266 -0.503598 9 1 0 3.095531 1.143496 -0.500420 10 1 0 0.992370 2.445841 0.253160 11 1 0 0.462792 1.242323 2.329988 12 1 0 0.465114 -1.248364 2.326345 13 6 0 -0.757973 -0.691211 -0.827002 14 6 0 -0.759242 0.692179 -0.824889 15 1 0 -0.476722 -1.344252 -1.641781 16 1 0 -0.479270 1.348188 -1.637726 17 1 0 1.854979 -1.167595 -1.730773 18 1 0 1.852628 1.175949 -1.727391 19 6 0 -2.556000 -0.002934 0.326838 20 8 0 -1.773917 -1.145782 0.010402 21 8 0 -1.776028 1.142324 0.013897 22 1 0 -3.482049 -0.002868 -0.275171 23 1 0 -2.791661 -0.004794 1.394714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559469 1.557668 0.000000 4 C 2.732785 2.559466 1.514630 0.000000 5 C 2.401923 2.922544 2.518488 1.382769 0.000000 6 C 1.382766 2.518470 2.922557 2.401920 1.411447 7 H 1.088926 2.218842 3.541367 3.814562 3.385373 8 H 2.129086 1.098725 2.181355 3.280690 3.499706 9 H 3.280755 2.181356 1.098723 2.129097 3.005120 10 H 3.814565 3.541367 2.218838 1.088928 2.134909 11 H 3.377787 4.009091 3.491885 2.145440 1.087078 12 H 2.145439 3.491869 4.009106 3.377783 2.167305 13 C 2.301125 2.845804 3.202044 3.012546 3.157574 14 C 3.012557 3.202095 2.845727 2.301028 2.831483 15 H 2.518222 2.777608 3.450871 3.701200 3.975520 16 H 3.701261 3.450993 2.777569 2.518141 3.464712 17 H 2.155769 1.098320 2.203808 3.324441 3.844622 18 H 3.324388 2.203812 1.098322 2.155762 3.387203 19 C 3.935890 4.822278 4.822248 3.935891 3.694660 20 O 2.932005 3.946771 4.375024 3.853505 3.555355 21 O 3.853483 4.375057 3.946736 2.931954 3.067640 22 H 4.848481 5.638841 5.638789 4.848451 4.756920 23 H 4.300788 5.375275 5.375279 4.300840 3.741614 6 7 8 9 10 6 C 0.000000 7 H 2.134908 0.000000 8 H 3.005044 2.586008 0.000000 9 H 3.499804 4.223412 2.279766 0.000000 10 H 3.385371 4.890664 4.223344 2.585976 0.000000 11 H 2.167307 4.268872 4.541992 3.866819 2.458073 12 H 1.087078 2.458074 3.866744 4.542102 4.268869 13 C 2.831566 2.703002 3.894735 4.280455 3.751205 14 C 3.157523 3.751233 4.280481 3.894642 2.702899 15 H 3.464777 2.635658 3.757032 4.500287 4.484845 16 H 3.975504 4.484925 4.500394 3.756935 2.635529 17 H 3.387214 2.505033 1.746803 2.897219 4.211532 18 H 3.844585 4.211466 2.897281 1.746802 2.505045 19 C 3.694649 4.311929 5.825677 5.825672 4.311943 20 O 3.067730 3.069311 4.898677 5.404928 4.539937 21 O 3.555268 4.539915 5.404915 4.898633 3.069272 22 H 4.756925 5.127974 6.680569 6.680527 5.127936 23 H 3.741574 4.650457 6.290351 6.290400 4.650554 11 12 13 14 15 11 H 0.000000 12 H 2.490691 0.000000 13 C 3.898128 3.427821 0.000000 14 C 3.427721 3.898080 1.383392 0.000000 15 H 4.831977 4.079494 1.081402 2.212279 0.000000 16 H 4.079392 4.831956 2.212260 1.081405 2.692444 17 H 4.922973 4.289341 2.805577 3.333697 2.340076 18 H 4.289333 4.922932 3.333500 2.805425 3.432872 19 C 3.830976 3.830960 2.244543 2.244548 3.161960 20 O 4.010784 3.222945 1.392847 2.259508 2.109932 21 O 3.222824 4.010677 2.259513 1.392856 3.257687 22 H 4.888673 4.888685 2.863376 2.863382 3.563555 23 H 3.608532 3.608460 3.089187 3.089197 4.046405 16 17 18 19 20 16 H 0.000000 17 H 3.433153 0.000000 18 H 2.339969 2.343547 0.000000 19 C 3.161937 5.004691 5.004561 0.000000 20 O 3.257656 4.025052 4.643510 1.420524 0.000000 21 O 2.109933 4.643685 4.024967 1.420530 2.288110 22 H 3.563507 5.653249 5.653081 1.104528 2.074975 23 H 4.046407 5.719444 5.719364 1.093572 2.062518 21 22 23 21 O 0.000000 22 H 2.074977 0.000000 23 H 2.062535 1.806975 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 -1.102840 1.366387 0.287017 2 6 0 -2.082775 0.778863 -0.707288 3 6 0 -2.082729 -0.778805 -0.707392 4 6 0 -1.102829 -1.366397 0.286909 5 6 0 -0.813629 -0.705775 1.466736 6 6 0 -0.813627 0.705672 1.466786 7 1 0 -0.963959 2.445328 0.238442 8 1 0 -3.087816 1.139864 -0.448894 9 1 0 -3.087769 -1.139902 -0.449136 10 1 0 -0.963951 -2.445336 0.238255 11 1 0 -0.370320 -1.245429 2.299796 12 1 0 -0.370317 1.245262 2.299888 13 6 0 0.755820 0.691698 -0.889993 14 6 0 0.755800 -0.691693 -0.889954 15 1 0 0.450574 1.346223 -1.694886 16 1 0 0.450612 -1.346221 -1.694870 17 1 0 -1.882926 1.171874 -1.713226 18 1 0 -1.882765 -1.171673 -1.713364 19 6 0 2.587411 0.000016 0.207651 20 8 0 1.797189 1.144066 -0.083187 21 8 0 1.797170 -1.144044 -0.083124 22 1 0 3.494735 -0.000011 -0.422227 23 1 0 2.855421 0.000054 1.267872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533939 0.9990643 0.9274435 ********************************************************************** 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81304 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12045 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19962 1.20299 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56383 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85799 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01313 2.01545 2.02324 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18126 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27819 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51088 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88869 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01190 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 3 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 4 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 5 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00097 0.00037 -0.00054 0.00143 -0.00418 7 3PX -0.00007 -0.00013 -0.00018 0.00077 -0.00116 8 3PY -0.00040 -0.00013 0.00038 -0.00028 0.00133 9 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 15 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 17 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 18 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 19 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 21 3S -0.00091 -0.00031 0.00003 0.00021 0.00052 22 3PX -0.00046 -0.00011 0.00022 0.00031 -0.00031 23 3PY 0.00014 -0.00010 -0.00017 0.00004 -0.00019 24 3PZ -0.00015 -0.00009 0.00006 -0.00029 0.00052 25 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 26 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 27 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 28 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 29 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 32 2S -0.00009 0.00009 -0.00005 -0.00009 -0.00007 33 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 34 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 35 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 36 3S 0.00072 -0.00064 0.00003 0.00021 -0.00052 37 3PX 0.00038 -0.00028 0.00022 0.00031 0.00031 38 3PY 0.00017 0.00004 0.00017 -0.00004 -0.00019 39 3PZ 0.00010 -0.00014 0.00006 -0.00029 -0.00052 40 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 41 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 42 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 43 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 44 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 47 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 48 2PX -0.00002 0.00005 0.00004 -0.00006 -0.00005 49 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 50 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 51 3S -0.00075 0.00072 -0.00054 0.00142 0.00418 52 3PX 0.00001 -0.00015 -0.00018 0.00077 0.00117 53 3PY -0.00032 0.00028 -0.00038 0.00027 0.00133 54 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 55 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 58 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 59 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 60 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 61 5 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 62 2S -0.00007 0.00003 -0.00003 -0.00021 -0.00032 63 2PX -0.00004 0.00005 -0.00004 -0.00009 -0.00005 64 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 65 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 66 3S 0.00093 -0.00029 0.00056 0.00021 0.00042 67 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 68 3PY 0.00028 -0.00009 -0.00012 0.00018 0.00110 69 3PZ -0.00030 0.00015 -0.00013 -0.00010 0.00054 70 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 71 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 72 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 73 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 74 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 75 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 76 6 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 77 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 78 2PX 0.00006 0.00003 -0.00004 -0.00009 0.00005 79 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 80 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 81 3S -0.00096 0.00010 0.00056 0.00021 -0.00042 82 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 83 3PY 0.00029 -0.00003 0.00012 -0.00018 0.00110 84 3PZ 0.00033 0.00002 -0.00013 -0.00010 -0.00054 85 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 86 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 87 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 88 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 89 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 90 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 92 2S 0.00006 0.00002 -0.00012 -0.00010 0.00006 93 8 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 94 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 95 9 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 96 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 98 2S -0.00005 0.00005 -0.00012 -0.00011 -0.00006 99 11 H 1S -0.00003 0.00002 -0.00003 0.00005 -0.00002 100 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 101 12 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 102 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 103 13 C 1S 0.00001 0.00000 -0.00012 0.70256 -0.70184 104 2S 0.00020 0.00021 -0.00037 0.03463 -0.03559 105 2PX 0.00024 0.00010 0.00006 0.00042 -0.00032 106 2PY 0.00011 0.00010 0.00013 0.00028 0.00007 107 2PZ 0.00020 0.00010 0.00003 0.00052 -0.00061 108 3S -0.00186 -0.00096 0.00100 -0.00728 0.01890 109 3PX -0.00112 -0.00015 0.00084 0.00005 -0.00002 110 3PY -0.00056 -0.00039 -0.00051 -0.00055 -0.00447 111 3PZ -0.00102 -0.00017 0.00071 -0.00060 0.00249 112 4XX 0.00009 0.00003 0.00012 -0.00639 0.00611 113 4YY 0.00014 -0.00004 -0.00003 -0.00643 0.00589 114 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00607 115 4XY 0.00005 0.00006 -0.00004 0.00009 0.00004 116 4XZ 0.00007 0.00003 0.00017 0.00020 -0.00020 117 4YZ 0.00004 0.00006 0.00001 -0.00008 0.00001 118 14 C 1S -0.00001 0.00000 -0.00012 0.70150 0.70290 119 2S -0.00010 0.00027 -0.00037 0.03457 0.03565 120 2PX -0.00018 0.00018 0.00006 0.00042 0.00032 121 2PY 0.00006 -0.00014 -0.00013 -0.00028 0.00007 122 2PZ -0.00015 0.00017 0.00003 0.00052 0.00061 123 3S 0.00133 -0.00161 0.00100 -0.00725 -0.01891 124 3PX 0.00097 -0.00058 0.00084 0.00005 0.00002 125 3PY -0.00036 0.00057 0.00051 0.00056 -0.00447 126 3PZ 0.00088 -0.00055 0.00071 -0.00060 -0.00249 127 4XX -0.00007 0.00007 0.00012 -0.00638 -0.00612 128 4YY -0.00014 0.00002 -0.00003 -0.00642 -0.00590 129 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 130 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 131 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 132 4YZ 0.00001 -0.00007 -0.00001 0.00008 0.00001 133 15 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 134 2S -0.00005 0.00008 0.00031 0.00163 -0.00088 135 16 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 136 2S 0.00008 0.00006 0.00031 0.00163 0.00089 137 17 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 138 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 139 18 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 140 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 141 19 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 142 2S 0.00007 0.00036 0.04865 -0.00053 0.00000 143 2PX -0.00005 -0.00026 -0.00093 -0.00014 0.00000 144 2PY 0.00043 -0.00009 0.00000 0.00000 0.00006 145 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 146 3S -0.00056 -0.00271 -0.01346 0.00269 0.00000 147 3PX 0.00016 0.00080 0.00021 -0.00125 0.00000 148 3PY -0.00116 0.00024 0.00000 0.00000 0.00003 149 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 150 4XX 0.00003 0.00014 -0.00874 0.00017 0.00000 151 4YY 0.00008 0.00037 -0.00875 0.00004 0.00000 152 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 153 4XY -0.00019 0.00004 0.00000 0.00000 0.00004 154 4XZ 0.00001 0.00005 0.00006 0.00017 0.00000 155 4YZ -0.00006 0.00001 0.00000 0.00000 0.00006 156 20 O 1S 0.82843 0.54697 -0.00006 -0.00003 0.00013 157 2S 0.02145 0.01425 0.00005 0.00011 0.00031 158 2PX -0.00011 -0.00006 -0.00010 0.00010 -0.00007 159 2PY -0.00074 -0.00046 0.00000 -0.00004 -0.00003 160 2PZ -0.00026 -0.00017 -0.00005 0.00003 -0.00003 161 3S 0.01112 0.00703 0.00094 -0.00008 -0.00324 162 3PX -0.00029 -0.00011 0.00058 -0.00043 0.00052 163 3PY -0.00027 -0.00029 0.00045 0.00072 0.00023 164 3PZ -0.00021 -0.00004 0.00039 0.00015 0.00001 165 4XX -0.00686 -0.00453 -0.00014 -0.00015 0.00034 166 4YY -0.00690 -0.00460 -0.00049 -0.00001 0.00036 167 4ZZ -0.00687 -0.00448 0.00005 -0.00005 0.00033 168 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 169 4XZ -0.00002 -0.00002 -0.00017 -0.00030 0.00037 170 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 171 21 O 1S -0.54696 0.82844 -0.00006 -0.00003 -0.00013 172 2S -0.01412 0.02153 0.00005 0.00011 -0.00031 173 2PX 0.00008 -0.00010 -0.00010 0.00010 0.00007 174 2PY -0.00050 0.00072 0.00000 0.00004 -0.00003 175 2PZ 0.00017 -0.00026 -0.00005 0.00003 0.00003 176 3S -0.00747 0.01083 0.00094 -0.00008 0.00324 177 3PX 0.00022 -0.00022 0.00058 -0.00043 -0.00052 178 3PY -0.00014 0.00037 -0.00045 -0.00072 0.00023 179 3PZ 0.00018 -0.00012 0.00039 0.00015 -0.00001 180 4XX 0.00453 -0.00686 -0.00014 -0.00015 -0.00034 181 4YY 0.00454 -0.00693 -0.00049 -0.00001 -0.00036 182 4ZZ 0.00456 -0.00682 0.00005 -0.00005 -0.00033 183 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 184 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 185 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 186 22 H 1S 0.00003 0.00013 -0.00010 -0.00021 0.00000 187 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 188 23 H 1S 0.00003 0.00017 -0.00017 -0.00001 0.00000 189 2S 0.00003 0.00013 0.00248 0.00023 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.10503 0.13867 -0.63717 0.74152 -0.01372 2 2S 0.00512 0.00698 -0.03334 0.03729 -0.00088 3 2PX 0.00010 -0.00002 -0.00014 0.00005 0.00002 4 2PY 0.00007 -0.00006 0.00051 -0.00016 0.00007 5 2PZ 0.00007 -0.00009 0.00020 -0.00012 -0.00022 6 3S 0.00062 0.00024 0.02194 -0.01446 0.00248 7 3PX -0.00118 -0.00128 -0.00033 0.00006 0.00029 8 3PY -0.00040 -0.00038 -0.00677 0.00167 -0.00054 9 3PZ -0.00131 -0.00139 0.00025 0.00030 0.00130 10 4XX -0.00117 -0.00140 0.00542 -0.00678 0.00008 11 4YY -0.00099 -0.00131 0.00526 -0.00653 0.00013 12 4ZZ -0.00114 -0.00134 0.00533 -0.00657 -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 C 1S 0.69290 0.68977 0.13095 -0.11501 0.00025 17 2S 0.03474 0.03526 0.00728 -0.00605 -0.00017 18 2PX 0.00009 0.00014 -0.00013 -0.00005 0.00002 19 2PY 0.00002 -0.00006 0.00008 -0.00001 0.00004 20 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 21 3S -0.00977 -0.01801 -0.01253 0.00549 0.00051 22 3PX -0.00048 -0.00111 -0.00244 0.00125 0.00003 23 3PY -0.00104 0.00254 0.00162 0.00046 0.00004 24 3PZ -0.00032 -0.00046 -0.00305 0.00121 0.00041 25 4XX -0.00630 -0.00599 -0.00105 0.00088 -0.00004 26 4YY -0.00660 -0.00592 -0.00097 0.00093 -0.00005 27 4ZZ -0.00630 -0.00601 -0.00097 0.00083 -0.00004 28 4XY -0.00006 0.00001 0.00014 -0.00013 0.00001 29 4XZ -0.00008 -0.00010 0.00004 -0.00007 0.00006 30 4YZ -0.00004 0.00000 0.00013 -0.00012 0.00001 31 3 C 1S 0.69535 -0.68720 -0.14623 -0.09555 0.00025 32 2S 0.03487 -0.03514 -0.00808 -0.00497 -0.00017 33 2PX 0.00009 -0.00014 0.00012 -0.00007 0.00002 34 2PY -0.00002 -0.00006 0.00008 0.00000 -0.00004 35 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 36 3S -0.00983 0.01798 0.01319 0.00365 0.00051 37 3PX -0.00048 0.00111 0.00259 0.00089 0.00003 38 3PY 0.00103 0.00254 0.00154 -0.00069 -0.00004 39 3PZ -0.00032 0.00046 0.00319 0.00077 0.00041 40 4XX -0.00632 0.00597 0.00117 0.00073 -0.00004 41 4YY -0.00662 0.00589 0.00109 0.00079 -0.00005 42 4ZZ -0.00632 0.00599 0.00108 0.00068 -0.00004 43 4XY 0.00006 0.00001 0.00015 0.00011 -0.00001 44 4XZ -0.00008 0.00010 -0.00005 -0.00007 0.00006 45 4YZ 0.00004 0.00000 0.00014 0.00010 -0.00001 46 4 C 1S 0.10573 -0.13869 0.73631 0.64307 -0.01372 47 2S 0.00515 -0.00698 0.03831 0.03215 -0.00088 48 2PX 0.00010 0.00003 0.00015 0.00003 0.00002 49 2PY -0.00007 -0.00006 0.00053 0.00009 -0.00007 50 2PZ 0.00007 0.00009 -0.00022 -0.00009 -0.00022 51 3S 0.00062 -0.00023 -0.02378 -0.01119 0.00248 52 3PX -0.00119 0.00127 0.00034 0.00001 0.00029 53 3PY 0.00040 -0.00038 -0.00694 -0.00069 0.00054 54 3PZ -0.00131 0.00139 -0.00020 0.00033 0.00130 55 4XX -0.00118 0.00140 -0.00633 -0.00594 0.00008 56 4YY -0.00100 0.00131 -0.00614 -0.00571 0.00013 57 4ZZ -0.00115 0.00134 -0.00621 -0.00574 -0.00004 58 4XY 0.00003 -0.00001 -0.00004 -0.00003 0.00000 59 4XZ -0.00006 0.00009 0.00002 0.00013 -0.00003 60 4YZ 0.00007 -0.00007 0.00002 0.00008 -0.00003 61 5 C 1S 0.00171 -0.00236 0.01390 0.01243 0.70205 62 2S -0.00016 0.00012 0.00041 0.00031 0.03491 63 2PX 0.00008 -0.00004 0.00012 0.00007 0.00014 64 2PY -0.00005 -0.00007 0.00012 0.00008 -0.00011 65 2PZ 0.00013 -0.00012 -0.00002 0.00014 -0.00024 66 3S 0.00109 -0.00155 0.00957 0.00241 -0.00784 67 3PX -0.00017 0.00023 -0.00203 -0.00028 -0.00012 68 3PY -0.00018 0.00036 0.00022 -0.00051 0.00068 69 3PZ -0.00066 0.00121 -0.00515 -0.00102 0.00108 70 4XX -0.00012 0.00009 -0.00015 -0.00019 -0.00670 71 4YY -0.00005 0.00011 -0.00026 -0.00018 -0.00675 72 4ZZ -0.00008 0.00007 -0.00020 -0.00022 -0.00659 73 4XY -0.00003 0.00006 -0.00005 -0.00002 -0.00002 74 4XZ 0.00004 -0.00002 -0.00002 -0.00003 0.00010 75 4YZ 0.00004 0.00002 -0.00011 -0.00015 -0.00001 76 6 C 1S 0.00170 0.00235 -0.01199 0.01429 0.70153 77 2S -0.00016 -0.00012 -0.00036 0.00036 0.03489 78 2PX 0.00008 0.00004 -0.00011 0.00009 0.00014 79 2PY 0.00005 -0.00007 0.00011 -0.00010 0.00011 80 2PZ 0.00013 0.00012 0.00004 0.00013 -0.00024 81 3S 0.00108 0.00156 -0.00913 0.00375 -0.00782 82 3PX -0.00017 -0.00023 0.00197 -0.00057 -0.00012 83 3PY 0.00018 0.00036 0.00029 0.00047 -0.00068 84 3PZ -0.00065 -0.00121 0.00495 -0.00174 0.00108 85 4XX -0.00012 -0.00009 0.00012 -0.00021 -0.00670 86 4YY -0.00005 -0.00011 0.00023 -0.00021 -0.00674 87 4ZZ -0.00008 -0.00007 0.00017 -0.00025 -0.00658 88 4XY 0.00003 0.00006 -0.00004 0.00002 0.00002 89 4XZ 0.00004 0.00002 0.00002 -0.00003 0.00010 90 4YZ -0.00004 0.00001 -0.00009 0.00017 0.00001 91 7 H 1S -0.00011 -0.00008 0.00016 -0.00011 -0.00003 92 2S 0.00042 0.00025 -0.00014 0.00167 0.00004 93 8 H 1S -0.00012 0.00015 0.00040 -0.00014 -0.00005 94 2S 0.00181 0.00186 0.00029 -0.00019 -0.00015 95 9 H 1S -0.00012 -0.00015 -0.00042 -0.00008 -0.00005 96 2S 0.00182 -0.00185 -0.00031 -0.00015 -0.00015 97 10 H 1S -0.00011 0.00008 -0.00018 -0.00008 -0.00003 98 2S 0.00042 -0.00025 0.00038 0.00163 0.00004 99 11 H 1S -0.00001 0.00001 0.00005 -0.00009 -0.00030 100 2S 0.00027 -0.00028 0.00098 0.00017 0.00137 101 12 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 102 2S 0.00027 0.00028 -0.00095 0.00030 0.00137 103 13 C 1S 0.00001 -0.00002 0.00019 -0.00013 0.00001 104 2S -0.00010 -0.00020 0.00128 -0.00065 -0.00027 105 2PX 0.00011 0.00009 -0.00015 0.00010 0.00007 106 2PY -0.00003 -0.00006 0.00009 0.00004 0.00017 107 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 108 3S 0.00044 0.00068 -0.00955 0.00315 0.00076 109 3PX -0.00068 -0.00175 0.00016 -0.00038 0.00033 110 3PY 0.00016 0.00022 0.00204 0.00046 -0.00043 111 3PZ -0.00043 -0.00128 -0.00390 0.00110 0.00097 112 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 113 4YY -0.00007 -0.00013 0.00024 -0.00016 -0.00014 114 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00016 115 4XY -0.00004 0.00003 -0.00004 -0.00006 0.00003 116 4XZ -0.00006 -0.00007 0.00000 -0.00006 0.00006 117 4YZ -0.00005 -0.00004 0.00002 0.00007 0.00006 118 14 C 1S 0.00001 0.00002 -0.00021 -0.00010 0.00001 119 2S -0.00010 0.00020 -0.00136 -0.00046 -0.00027 120 2PX 0.00011 -0.00009 0.00016 0.00007 0.00007 121 2PY 0.00003 -0.00006 0.00008 -0.00006 -0.00017 122 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 123 3S 0.00045 -0.00068 0.00990 0.00175 0.00076 124 3PX -0.00068 0.00175 -0.00021 -0.00035 0.00033 125 3PY -0.00016 0.00022 0.00195 -0.00075 0.00043 126 3PZ -0.00043 0.00128 0.00402 0.00053 0.00097 127 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 128 4YY -0.00007 0.00013 -0.00026 -0.00013 -0.00014 129 4ZZ -0.00012 0.00011 -0.00021 -0.00009 -0.00016 130 4XY 0.00004 0.00003 -0.00003 0.00006 -0.00003 131 4XZ -0.00006 0.00007 0.00000 -0.00006 0.00006 132 4YZ 0.00005 -0.00004 0.00001 -0.00008 -0.00006 133 15 H 1S -0.00006 -0.00024 0.00013 -0.00014 0.00007 134 2S -0.00057 -0.00085 -0.00059 -0.00018 0.00049 135 16 H 1S -0.00006 0.00024 -0.00015 -0.00012 0.00007 136 2S -0.00057 0.00085 0.00056 -0.00026 0.00049 137 17 H 1S -0.00009 0.00026 0.00025 -0.00008 0.00001 138 2S 0.00193 0.00211 0.00014 -0.00032 0.00023 139 18 H 1S -0.00009 -0.00026 -0.00026 -0.00005 0.00001 140 2S 0.00193 -0.00210 -0.00018 -0.00030 0.00023 141 19 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 142 2S -0.00007 0.00000 0.00000 0.00007 0.00000 143 2PX 0.00001 0.00000 -0.00001 -0.00009 0.00003 144 2PY 0.00000 -0.00002 -0.00007 0.00001 0.00000 145 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 146 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 147 3PX -0.00007 0.00000 0.00001 0.00014 -0.00051 148 3PY 0.00000 0.00010 0.00034 -0.00002 0.00000 149 3PZ -0.00023 0.00000 -0.00003 -0.00046 0.00033 150 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 152 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 153 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00004 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 O 1S -0.00003 -0.00005 -0.00010 0.00006 0.00004 157 2S -0.00013 -0.00022 -0.00053 0.00031 0.00025 158 2PX 0.00001 0.00001 0.00006 -0.00003 0.00003 159 2PY 0.00000 0.00000 0.00001 -0.00002 -0.00003 160 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 161 3S 0.00063 0.00137 0.00351 -0.00174 -0.00144 162 3PX -0.00021 -0.00035 -0.00145 0.00058 0.00017 163 3PY -0.00011 -0.00014 -0.00050 0.00022 0.00052 164 3PZ -0.00013 -0.00028 -0.00045 0.00035 0.00010 165 4XX -0.00005 -0.00010 -0.00010 0.00012 0.00010 166 4YY -0.00008 -0.00015 -0.00030 0.00016 0.00000 167 4ZZ -0.00007 -0.00012 -0.00033 0.00022 0.00014 168 4XY 0.00004 0.00004 0.00007 -0.00002 -0.00003 169 4XZ 0.00003 0.00003 0.00004 -0.00003 -0.00003 170 4YZ 0.00002 0.00003 0.00002 0.00001 0.00000 171 21 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 172 2S -0.00013 0.00022 0.00057 0.00023 0.00025 173 2PX 0.00001 -0.00001 -0.00006 -0.00002 0.00003 174 2PY 0.00000 0.00000 0.00002 0.00002 0.00003 175 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 176 3S 0.00063 -0.00137 -0.00373 -0.00122 -0.00144 177 3PX -0.00021 0.00035 0.00151 0.00036 0.00017 178 3PY 0.00011 -0.00014 -0.00053 -0.00014 -0.00052 179 3PZ -0.00013 0.00028 0.00049 0.00029 0.00010 180 4XX -0.00005 0.00010 0.00012 0.00011 0.00010 181 4YY -0.00008 0.00015 0.00032 0.00011 0.00000 182 4ZZ -0.00007 0.00012 0.00036 0.00017 0.00014 183 4XY -0.00004 0.00004 0.00008 0.00001 0.00003 184 4XZ 0.00003 -0.00003 -0.00005 -0.00002 -0.00003 185 4YZ -0.00002 0.00003 0.00002 -0.00001 0.00000 186 22 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 187 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 188 23 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 189 2S 0.00010 0.00000 0.00002 0.00027 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 1 1 C 1S -0.01339 -0.00220 0.00284 -0.09083 0.01508 2 2S -0.00064 0.00217 -0.00019 0.16945 -0.02979 3 2PX 0.00005 0.00174 -0.00174 -0.01464 0.01409 4 2PY 0.00005 -0.00066 -0.00046 -0.04658 0.00964 5 2PZ -0.00010 -0.00015 0.00041 0.01668 -0.01498 6 3S 0.00373 0.00810 -0.02416 0.13002 -0.01717 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 0.00113 -0.00202 -0.00117 -0.00367 -0.00732 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 C 1S 0.00018 -0.00040 0.00005 -0.08489 0.01846 17 2S -0.00018 0.00221 -0.00292 0.15996 -0.03377 18 2PX -0.00002 0.00109 -0.00093 0.02348 0.00350 19 2PY -0.00003 -0.00046 -0.00039 -0.01948 0.00479 20 2PZ -0.00008 0.00003 0.00028 0.02743 -0.00889 21 3S 0.00038 -0.00405 0.01573 0.11480 -0.03570 22 3PX -0.00003 -0.00390 0.00929 0.00065 -0.00035 23 3PY -0.00019 0.00020 -0.00659 -0.00433 -0.00036 24 3PZ 0.00036 -0.00046 0.00061 0.00303 -0.00252 25 4XX -0.00003 0.00020 -0.00022 -0.00109 0.00101 26 4YY -0.00004 0.00035 -0.00009 0.00166 -0.00025 27 4ZZ -0.00003 0.00026 -0.00026 -0.00009 0.00003 28 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 29 4XZ 0.00004 -0.00011 0.00020 0.00254 -0.00072 30 4YZ -0.00005 0.00007 -0.00013 0.00008 0.00002 31 3 C 1S -0.00018 -0.00040 -0.00005 -0.08489 0.01846 32 2S 0.00018 0.00221 0.00292 0.15996 -0.03376 33 2PX 0.00002 0.00109 0.00093 0.02348 0.00351 34 2PY -0.00003 0.00046 -0.00039 0.01948 -0.00479 35 2PZ 0.00008 0.00003 -0.00028 0.02743 -0.00888 36 3S -0.00038 -0.00405 -0.01573 0.11480 -0.03570 37 3PX 0.00003 -0.00390 -0.00929 0.00065 -0.00035 38 3PY -0.00019 -0.00020 -0.00659 0.00433 0.00036 39 3PZ -0.00036 -0.00046 -0.00061 0.00303 -0.00252 40 4XX 0.00003 0.00020 0.00022 -0.00109 0.00101 41 4YY 0.00004 0.00035 0.00009 0.00166 -0.00025 42 4ZZ 0.00003 0.00026 0.00026 -0.00009 0.00003 43 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 44 4XZ -0.00004 -0.00011 -0.00020 0.00254 -0.00072 45 4YZ -0.00005 -0.00007 -0.00013 -0.00008 -0.00002 46 4 C 1S 0.01338 -0.00220 -0.00284 -0.09083 0.01507 47 2S 0.00064 0.00217 0.00019 0.16945 -0.02977 48 2PX -0.00005 0.00174 0.00174 -0.01464 0.01409 49 2PY 0.00005 0.00066 -0.00046 0.04658 -0.00964 50 2PZ 0.00010 -0.00015 -0.00041 0.01668 -0.01499 51 3S -0.00373 0.00810 0.02416 0.13003 -0.01715 52 3PX -0.00002 0.00079 0.00466 -0.00259 0.00143 53 3PY -0.00115 0.00311 0.01141 0.01294 0.00027 54 3PZ -0.00113 -0.00202 0.00117 -0.00367 -0.00733 55 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 56 4YY -0.00002 -0.00037 -0.00083 0.00085 -0.00037 57 4ZZ 0.00013 -0.00034 -0.00064 -0.00009 -0.00054 58 4XY 0.00005 0.00009 0.00020 -0.00234 0.00106 59 4XZ 0.00006 0.00003 0.00010 0.00570 -0.00205 60 4YZ 0.00007 -0.00001 0.00014 0.00227 -0.00148 61 5 C 1S -0.70183 -0.00162 -0.00106 -0.09184 0.02764 62 2S -0.03562 0.00206 0.00129 0.17564 -0.05300 63 2PX -0.00008 0.00094 0.00080 -0.01145 0.00581 64 2PY -0.00029 0.00019 -0.00087 0.02828 -0.01095 65 2PZ 0.00030 -0.00123 -0.00064 -0.05056 0.00536 66 3S 0.01693 0.00147 -0.00885 0.10903 -0.03559 67 3PX -0.00026 0.00115 0.00281 0.00083 0.00033 68 3PY 0.00339 0.00003 0.00000 0.00133 -0.00319 69 3PZ -0.00281 0.00032 0.00615 -0.00076 0.00016 70 4XX 0.00645 0.00009 0.00023 -0.00844 0.00268 71 4YY 0.00606 -0.00009 -0.00037 0.00290 -0.00093 72 4ZZ 0.00631 -0.00015 -0.00023 0.00103 0.00080 73 4XY 0.00004 0.00003 0.00002 -0.00046 0.00030 74 4XZ -0.00013 -0.00023 -0.00022 0.00449 -0.00189 75 4YZ -0.00013 0.00005 0.00009 0.00012 0.00017 76 6 C 1S 0.70234 -0.00162 0.00106 -0.09183 0.02765 77 2S 0.03564 0.00206 -0.00129 0.17564 -0.05301 78 2PX 0.00008 0.00094 -0.00080 -0.01145 0.00581 79 2PY -0.00029 -0.00019 -0.00087 -0.02827 0.01094 80 2PZ -0.00030 -0.00123 0.00064 -0.05056 0.00537 81 3S -0.01694 0.00147 0.00885 0.10903 -0.03559 82 3PX 0.00026 0.00115 -0.00281 0.00083 0.00033 83 3PY 0.00339 -0.00004 0.00000 -0.00133 0.00318 84 3PZ 0.00281 0.00032 -0.00615 -0.00076 0.00016 85 4XX -0.00646 0.00009 -0.00023 -0.00844 0.00268 86 4YY -0.00607 -0.00009 0.00037 0.00290 -0.00093 87 4ZZ -0.00631 -0.00015 0.00023 0.00103 0.00080 88 4XY 0.00004 -0.00003 0.00002 0.00046 -0.00030 89 4XZ 0.00013 -0.00023 0.00022 0.00449 -0.00189 90 4YZ -0.00013 -0.00005 0.00009 -0.00012 -0.00017 91 7 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 92 2S 0.00002 0.00152 -0.00347 0.00571 -0.00021 93 8 H 1S -0.00006 0.00003 0.00006 0.04104 -0.01213 94 2S -0.00009 -0.00141 0.00301 0.00393 -0.00229 95 9 H 1S 0.00006 0.00003 -0.00006 0.04104 -0.01213 96 2S 0.00009 -0.00141 -0.00301 0.00393 -0.00229 97 10 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 98 2S -0.00002 0.00152 0.00347 0.00571 -0.00021 99 11 H 1S 0.00023 0.00030 0.00023 0.03509 -0.01342 100 2S -0.00081 0.00016 -0.00072 0.00135 -0.00330 101 12 H 1S -0.00023 0.00030 -0.00023 0.03509 -0.01342 102 2S 0.00081 0.00016 0.00072 0.00135 -0.00330 103 13 C 1S -0.00004 -0.05690 0.04430 -0.02681 -0.12477 104 2S -0.00045 0.10584 -0.08759 0.05410 0.25048 105 2PX 0.00004 0.06058 -0.06092 -0.01601 0.01406 106 2PY -0.00002 -0.00989 -0.04421 -0.01434 -0.07148 107 2PZ -0.00021 0.04381 -0.04509 0.00181 -0.00957 108 3S 0.00396 0.03633 0.01199 0.03269 0.17748 109 3PX 0.00118 -0.00348 0.02172 -0.00391 -0.00558 110 3PY -0.00190 0.00076 -0.01849 -0.00248 -0.00957 111 3PZ 0.00246 -0.00645 0.03019 -0.00113 -0.00913 112 4XX -0.00010 0.00423 -0.00654 -0.00158 -0.01042 113 4YY -0.00008 -0.00144 0.00863 0.00141 0.00622 114 4ZZ -0.00014 -0.00125 -0.00163 -0.00085 -0.00708 115 4XY 0.00005 0.00187 -0.00594 -0.00004 -0.00010 116 4XZ 0.00010 0.01133 -0.01154 -0.00049 0.00503 117 4YZ -0.00003 0.00107 -0.00373 -0.00095 -0.00227 118 14 C 1S 0.00004 -0.05690 -0.04430 -0.02681 -0.12476 119 2S 0.00045 0.10584 0.08760 0.05410 0.25047 120 2PX -0.00004 0.06058 0.06093 -0.01601 0.01406 121 2PY -0.00002 0.00989 -0.04421 0.01434 0.07148 122 2PZ 0.00021 0.04381 0.04509 0.00181 -0.00958 123 3S -0.00396 0.03634 -0.01199 0.03269 0.17748 124 3PX -0.00118 -0.00348 -0.02172 -0.00391 -0.00558 125 3PY -0.00190 -0.00075 -0.01849 0.00248 0.00957 126 3PZ -0.00246 -0.00644 -0.03019 -0.00113 -0.00913 127 4XX 0.00010 0.00423 0.00654 -0.00158 -0.01042 128 4YY 0.00008 -0.00144 -0.00863 0.00141 0.00622 129 4ZZ 0.00014 -0.00125 0.00163 -0.00085 -0.00708 130 4XY 0.00005 -0.00187 -0.00594 0.00004 0.00010 131 4XZ -0.00010 0.01133 0.01154 -0.00049 0.00503 132 4YZ -0.00003 -0.00107 -0.00373 0.00095 0.00227 133 15 H 1S 0.00014 0.01240 -0.01389 0.01617 0.06953 134 2S 0.00108 -0.00543 0.01045 0.00405 0.01114 135 16 H 1S -0.00014 0.01240 0.01389 0.01617 0.06953 136 2S -0.00108 -0.00543 -0.01045 0.00404 0.01114 137 17 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 138 2S 0.00024 0.00037 -0.00023 0.00578 0.00201 139 18 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 140 2S -0.00023 0.00037 0.00023 0.00578 0.00201 141 19 C 1S 0.00000 -0.08378 0.00000 0.01970 0.11339 142 2S 0.00000 0.16131 0.00000 -0.04075 -0.23762 143 2PX 0.00000 -0.07988 0.00000 0.00552 -0.00194 144 2PY 0.00001 0.00000 -0.12924 0.00000 0.00000 145 2PZ 0.00000 -0.03332 0.00000 0.00182 -0.01807 146 3S 0.00000 0.02817 0.00000 -0.02453 -0.16899 147 3PX 0.00000 0.01394 0.00000 -0.00166 -0.01304 148 3PY -0.00014 0.00000 -0.00704 0.00000 0.00000 149 3PZ 0.00000 0.00248 0.00000 0.00090 -0.00530 150 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 151 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 152 4ZZ 0.00000 -0.00722 0.00000 0.00095 0.00332 153 4XY 0.00001 0.00000 0.02357 0.00000 0.00000 154 4XZ 0.00000 0.00742 0.00000 -0.00020 0.00307 155 4YZ -0.00003 0.00000 0.00928 0.00000 0.00000 156 20 O 1S 0.00001 -0.13070 0.15224 0.00875 0.01667 157 2S 0.00011 0.28293 -0.33388 -0.02045 -0.03953 158 2PX 0.00005 -0.01175 0.01917 -0.02293 -0.13340 159 2PY 0.00003 -0.08698 0.06064 0.00894 0.03455 160 2PZ -0.00005 -0.02445 0.03105 -0.00870 -0.08497 161 3S -0.00135 0.28637 -0.35991 -0.02062 -0.04326 162 3PX 0.00044 -0.00341 0.01863 -0.01058 -0.06054 163 3PY 0.00022 -0.05252 0.03653 0.00389 0.01469 164 3PZ 0.00039 -0.01120 0.02087 -0.00436 -0.03987 165 4XX -0.00007 -0.00064 -0.00054 0.00086 0.00156 166 4YY -0.00001 0.00724 0.00070 -0.00121 -0.00572 167 4ZZ -0.00001 -0.00547 0.00450 0.00058 0.00332 168 4XY -0.00003 -0.00207 -0.00030 0.00232 0.01288 169 4XZ -0.00001 0.00670 -0.00750 0.00055 0.00489 170 4YZ -0.00004 0.00203 -0.00255 0.00086 0.00752 171 21 O 1S -0.00001 -0.13069 -0.15225 0.00875 0.01667 172 2S -0.00011 0.28291 0.33390 -0.02046 -0.03953 173 2PX -0.00005 -0.01175 -0.01917 -0.02293 -0.13340 174 2PY 0.00003 0.08697 0.06064 -0.00894 -0.03455 175 2PZ 0.00005 -0.02445 -0.03105 -0.00870 -0.08496 176 3S 0.00135 0.28635 0.35992 -0.02062 -0.04326 177 3PX -0.00044 -0.00341 -0.01863 -0.01058 -0.06053 178 3PY 0.00022 0.05251 0.03654 -0.00389 -0.01469 179 3PZ -0.00039 -0.01120 -0.02087 -0.00436 -0.03987 180 4XX 0.00007 -0.00064 0.00054 0.00086 0.00156 181 4YY 0.00001 0.00724 -0.00070 -0.00121 -0.00572 182 4ZZ 0.00001 -0.00547 -0.00450 0.00058 0.00332 183 4XY -0.00003 0.00207 -0.00030 -0.00232 -0.01287 184 4XZ 0.00001 0.00670 0.00750 0.00055 0.00489 185 4YZ -0.00004 -0.00203 -0.00255 -0.00086 -0.00752 186 22 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06750 187 2S 0.00000 -0.00134 0.00000 -0.00092 -0.01200 188 23 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07837 189 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 1 1 C 1S 0.01111 0.12383 -0.00143 -0.02136 -0.01670 2 2S -0.02088 -0.24000 0.00195 0.04436 0.03378 3 2PX -0.05209 0.01856 0.00996 0.01736 0.08374 4 2PY 0.01250 0.00644 -0.00241 -0.00629 -0.00171 5 2PZ -0.09373 -0.01781 -0.00585 0.08359 0.12430 6 3S -0.02239 -0.20502 0.00935 0.04134 0.03938 7 3PX -0.00829 0.00453 0.00047 0.00297 0.02182 8 3PY 0.00893 0.00113 -0.00471 0.00029 -0.00144 9 3PZ -0.01618 0.00331 -0.00342 0.02813 0.02695 10 4XX 0.00488 0.00730 -0.00114 -0.00467 -0.00498 11 4YY -0.00068 0.00066 0.00007 0.00061 0.00077 12 4ZZ -0.00140 0.00084 -0.00008 0.00134 0.00141 13 4XY 0.00412 -0.00285 -0.00111 -0.00090 -0.00273 14 4XZ 0.00257 -0.00642 -0.00095 0.00057 -0.00398 15 4YZ 0.00795 0.00210 0.00051 -0.00333 -0.00518 16 2 C 1S -0.11054 0.06889 0.01226 0.03300 0.09316 17 2S 0.21312 -0.13379 -0.02383 -0.06811 -0.18838 18 2PX -0.01340 -0.02894 0.01597 0.00111 0.01619 19 2PY -0.03718 -0.06702 0.00485 -0.03372 -0.09452 20 2PZ -0.01863 -0.03268 -0.00232 0.01846 0.01669 21 3S 0.18637 -0.10959 -0.02841 -0.05806 -0.18524 22 3PX -0.00303 -0.00106 0.00732 0.00233 0.00801 23 3PY -0.00610 -0.01619 -0.00043 -0.01279 -0.03926 24 3PZ -0.00681 -0.00447 -0.00204 0.00836 0.01287 25 4XX -0.00239 -0.00240 0.00072 -0.00101 -0.00229 26 4YY 0.00372 0.00769 -0.00059 0.00371 0.01034 27 4ZZ -0.00301 -0.00347 0.00014 -0.00022 -0.00214 28 4XY -0.00093 -0.00241 0.00011 0.00031 0.00186 29 4XZ -0.00305 -0.00336 0.00019 0.00214 0.00334 30 4YZ -0.00125 -0.00256 0.00009 0.00180 0.00216 31 3 C 1S -0.11055 -0.06889 0.01225 -0.03299 -0.09316 32 2S 0.21312 0.13378 -0.02382 0.06810 0.18839 33 2PX -0.01340 0.02895 0.01597 -0.00110 -0.01619 34 2PY 0.03717 -0.06702 -0.00486 -0.03372 -0.09451 35 2PZ -0.01862 0.03267 -0.00232 -0.01846 -0.01670 36 3S 0.18638 0.10958 -0.02840 0.05805 0.18525 37 3PX -0.00303 0.00106 0.00733 -0.00233 -0.00801 38 3PY 0.00610 -0.01619 0.00043 -0.01280 -0.03925 39 3PZ -0.00680 0.00447 -0.00204 -0.00836 -0.01288 40 4XX -0.00239 0.00240 0.00072 0.00101 0.00229 41 4YY 0.00371 -0.00769 -0.00059 -0.00371 -0.01034 42 4ZZ -0.00301 0.00347 0.00014 0.00022 0.00214 43 4XY 0.00093 -0.00241 -0.00011 0.00031 0.00187 44 4XZ -0.00305 0.00336 0.00019 -0.00214 -0.00334 45 4YZ 0.00125 -0.00256 -0.00009 0.00180 0.00215 46 4 C 1S 0.01111 -0.12384 -0.00142 0.02135 0.01670 47 2S -0.02087 0.24001 0.00194 -0.04434 -0.03379 48 2PX -0.05209 -0.01855 0.00996 -0.01735 -0.08374 49 2PY -0.01250 0.00644 0.00241 -0.00629 -0.00170 50 2PZ -0.09373 0.01781 -0.00586 -0.08360 -0.12430 51 3S -0.02238 0.20502 0.00934 -0.04132 -0.03939 52 3PX -0.00829 -0.00453 0.00047 -0.00297 -0.02182 53 3PY -0.00893 0.00113 0.00471 0.00029 -0.00144 54 3PZ -0.01618 -0.00331 -0.00342 -0.02813 -0.02695 55 4XX 0.00488 -0.00730 -0.00114 0.00467 0.00498 56 4YY -0.00068 -0.00066 0.00007 -0.00061 -0.00077 57 4ZZ -0.00140 -0.00084 -0.00008 -0.00135 -0.00141 58 4XY -0.00412 -0.00285 0.00111 -0.00090 -0.00273 59 4XZ 0.00257 0.00642 -0.00095 -0.00057 0.00398 60 4YZ -0.00795 0.00210 -0.00051 -0.00333 -0.00518 61 5 C 1S 0.10624 -0.06310 0.00400 0.04829 0.06566 62 2S -0.20695 0.12603 -0.00653 -0.09813 -0.13443 63 2PX -0.01158 -0.01280 0.00191 0.00083 -0.01189 64 2PY -0.05074 -0.07622 -0.00059 0.06190 0.08483 65 2PZ 0.00457 -0.05688 -0.00505 0.01320 0.01745 66 3S -0.14962 0.07285 -0.00993 -0.07453 -0.09846 67 3PX -0.00587 0.00393 0.00029 -0.00548 -0.00892 68 3PY -0.00539 -0.02419 -0.00029 0.01610 0.03218 69 3PZ -0.00675 0.00813 0.00102 -0.01105 -0.01450 70 4XX 0.00960 -0.00421 0.00026 0.00309 0.00408 71 4YY -0.00497 -0.00622 0.00001 0.00451 0.00600 72 4ZZ 0.00307 0.00540 0.00065 -0.00166 -0.00266 73 4XY 0.00112 0.00055 0.00029 0.00065 0.00208 74 4XZ -0.00307 0.00449 -0.00056 -0.00306 -0.00271 75 4YZ 0.00148 0.00491 -0.00012 -0.00013 -0.00035 76 6 C 1S 0.10624 0.06309 0.00400 -0.04829 -0.06567 77 2S -0.20695 -0.12602 -0.00652 0.09812 0.13444 78 2PX -0.01158 0.01280 0.00191 -0.00084 0.01189 79 2PY 0.05074 -0.07623 0.00060 0.06191 0.08482 80 2PZ 0.00458 0.05687 -0.00505 -0.01321 -0.01744 81 3S -0.14962 -0.07284 -0.00992 0.07452 0.09847 82 3PX -0.00587 -0.00393 0.00029 0.00548 0.00893 83 3PY 0.00539 -0.02419 0.00029 0.01610 0.03218 84 3PZ -0.00675 -0.00813 0.00103 0.01105 0.01450 85 4XX 0.00960 0.00421 0.00026 -0.00309 -0.00408 86 4YY -0.00497 0.00622 0.00001 -0.00451 -0.00600 87 4ZZ 0.00307 -0.00540 0.00065 0.00166 0.00266 88 4XY -0.00112 0.00055 -0.00029 0.00065 0.00208 89 4XZ -0.00307 -0.00449 -0.00056 0.00306 0.00271 90 4YZ -0.00148 0.00491 0.00012 -0.00013 -0.00035 91 7 H 1S -0.00368 -0.07761 0.00070 0.01216 0.01483 92 2S -0.00328 -0.01834 -0.00130 0.00152 0.00673 93 8 H 1S 0.06861 -0.04510 -0.01416 -0.02855 -0.08881 94 2S 0.01635 -0.00859 -0.00340 -0.01096 -0.03296 95 9 H 1S 0.06861 0.04510 -0.01416 0.02855 0.08881 96 2S 0.01635 0.00859 -0.00340 0.01096 0.03296 97 10 H 1S -0.00368 0.07762 0.00070 -0.01215 -0.01484 98 2S -0.00328 0.01834 -0.00130 -0.00151 -0.00673 99 11 H 1S -0.06029 0.03698 -0.00391 -0.04612 -0.06535 100 2S -0.01166 0.00209 -0.00250 -0.01538 -0.02004 101 12 H 1S -0.06029 -0.03698 -0.00390 0.04611 0.06535 102 2S -0.01166 -0.00208 -0.00250 0.01538 0.02004 103 13 C 1S 0.00173 0.01292 -0.06743 0.08900 -0.04423 104 2S -0.00363 -0.02432 0.13625 -0.18392 0.08971 105 2PX -0.00412 0.01291 -0.08225 -0.01909 0.01217 106 2PY 0.00113 -0.01631 -0.14876 -0.12304 0.06071 107 2PZ -0.00958 -0.00039 -0.09433 0.01957 0.00112 108 3S -0.00389 -0.03256 0.12087 -0.17276 0.10035 109 3PX -0.00272 0.00415 -0.02112 0.01072 0.00595 110 3PY -0.00055 0.00231 -0.02743 -0.02812 0.01107 111 3PZ -0.00227 -0.00541 -0.02662 0.01790 0.00357 112 4XX 0.00085 0.00050 -0.01165 0.00359 -0.00220 113 4YY -0.00005 0.00106 0.00676 0.00673 -0.00334 114 4ZZ -0.00072 0.00001 -0.00618 -0.00038 0.00093 115 4XY -0.00031 0.00114 -0.00834 -0.00292 0.00201 116 4XZ 0.00024 0.00031 -0.00654 -0.00770 0.00376 117 4YZ -0.00009 0.00037 -0.00738 0.00401 -0.00077 118 14 C 1S 0.00173 -0.01291 -0.06744 -0.08899 0.04423 119 2S -0.00363 0.02430 0.13627 0.18391 -0.08971 120 2PX -0.00413 -0.01292 -0.08224 0.01910 -0.01217 121 2PY -0.00113 -0.01632 0.14874 -0.12305 0.06070 122 2PZ -0.00958 0.00039 -0.09434 -0.01956 -0.00112 123 3S -0.00389 0.03255 0.12088 0.17275 -0.10035 124 3PX -0.00273 -0.00415 -0.02112 -0.01072 -0.00595 125 3PY 0.00055 0.00231 0.02742 -0.02812 0.01107 126 3PZ -0.00227 0.00541 -0.02662 -0.01789 -0.00357 127 4XX 0.00085 -0.00050 -0.01165 -0.00359 0.00220 128 4YY -0.00005 -0.00106 0.00676 -0.00674 0.00334 129 4ZZ -0.00072 -0.00001 -0.00618 0.00038 -0.00093 130 4XY 0.00031 0.00114 0.00834 -0.00292 0.00201 131 4XZ 0.00024 -0.00031 -0.00653 0.00770 -0.00376 132 4YZ 0.00009 0.00037 0.00738 0.00401 -0.00077 133 15 H 1S 0.00349 -0.01587 0.05607 -0.11181 0.04866 134 2S 0.00438 -0.00904 0.01647 -0.04744 0.01809 135 16 H 1S 0.00349 0.01587 0.05608 0.11180 -0.04865 136 2S 0.00438 0.00904 0.01647 0.04744 -0.01809 137 17 H 1S 0.07127 -0.04460 -0.00442 -0.04028 -0.09045 138 2S 0.01671 -0.01068 0.00244 -0.01902 -0.03192 139 18 H 1S 0.07127 0.04460 -0.00441 0.04027 0.09045 140 2S 0.01671 0.01068 0.00244 0.01902 0.03192 141 19 C 1S -0.00900 -0.00001 -0.12549 0.00001 0.00000 142 2S 0.01867 0.00001 0.26473 -0.00002 0.00000 143 2PX 0.00190 0.00000 0.08970 -0.00001 0.00000 144 2PY 0.00000 0.02033 0.00001 0.19135 -0.10734 145 2PZ -0.00114 0.00000 0.02936 -0.00001 0.00000 146 3S 0.01546 0.00001 0.24902 -0.00002 0.00000 147 3PX 0.00179 0.00000 0.03687 0.00000 0.00000 148 3PY 0.00000 0.00352 0.00000 0.05013 -0.02904 149 3PZ -0.00125 0.00000 0.00547 0.00000 0.00000 150 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 151 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 152 4ZZ -0.00018 0.00000 0.00618 0.00000 0.00000 153 4XY 0.00000 -0.00231 0.00000 -0.01687 0.00930 154 4XZ 0.00006 0.00000 -0.00309 0.00000 0.00000 155 4YZ 0.00000 -0.00098 0.00000 -0.00348 0.00231 156 20 O 1S -0.00040 -0.00740 0.06976 -0.02376 0.01369 157 2S 0.00086 0.01624 -0.16285 0.05614 -0.03027 158 2PX 0.01219 0.01778 0.10119 0.18347 -0.10571 159 2PY -0.00340 -0.00707 -0.08532 -0.05095 0.02913 160 2PZ 0.00148 0.00515 0.04054 0.12358 -0.06095 161 3S 0.00176 0.02376 -0.21438 0.06897 -0.04968 162 3PX 0.00513 0.00621 0.04071 0.08591 -0.04655 163 3PY -0.00171 -0.00426 -0.04647 -0.02034 0.01394 164 3PZ -0.00045 0.00187 0.01498 0.06028 -0.02583 165 4XX -0.00036 -0.00108 0.00066 -0.00275 0.00225 166 4YY 0.00037 0.00002 0.00964 0.00355 -0.00123 167 4ZZ -0.00016 -0.00088 -0.00013 -0.00464 0.00289 168 4XY -0.00100 -0.00056 -0.00458 -0.00761 0.00410 169 4XZ 0.00018 -0.00028 0.00005 -0.00576 0.00239 170 4YZ -0.00006 -0.00012 0.00057 -0.00444 0.00203 171 21 O 1S -0.00040 0.00740 0.06977 0.02375 -0.01369 172 2S 0.00086 -0.01624 -0.16285 -0.05612 0.03027 173 2PX 0.01219 -0.01777 0.10118 -0.18348 0.10571 174 2PY 0.00340 -0.00706 0.08531 -0.05096 0.02913 175 2PZ 0.00148 -0.00514 0.04052 -0.12358 0.06095 176 3S 0.00177 -0.02376 -0.21438 -0.06895 0.04968 177 3PX 0.00513 -0.00621 0.04071 -0.08591 0.04655 178 3PY 0.00171 -0.00426 0.04646 -0.02034 0.01394 179 3PZ -0.00045 -0.00186 0.01497 -0.06028 0.02583 180 4XX -0.00036 0.00108 0.00066 0.00275 -0.00225 181 4YY 0.00037 -0.00002 0.00964 -0.00355 0.00122 182 4ZZ -0.00016 0.00088 -0.00013 0.00464 -0.00289 183 4XY 0.00100 -0.00056 0.00458 -0.00761 0.00410 184 4XZ 0.00018 0.00028 0.00005 0.00576 -0.00239 185 4YZ 0.00006 -0.00012 -0.00057 -0.00444 0.00203 186 22 H 1S 0.00636 0.00000 0.11736 -0.00001 0.00000 187 2S 0.00074 0.00000 0.03372 0.00000 0.00000 188 23 H 1S 0.00562 0.00000 0.11788 -0.00001 0.00000 189 2S 0.00069 0.00000 0.03918 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S -0.10190 -0.01259 0.00927 -0.00854 0.05985 2 2S 0.20613 0.02571 -0.01812 0.01989 -0.12489 3 2PX 0.00490 -0.01667 0.03680 0.02440 -0.01422 4 2PY 0.07417 -0.02935 0.01544 0.20212 -0.11460 5 2PZ -0.00522 0.01583 -0.02813 -0.00683 0.07698 6 3S 0.19023 0.02821 -0.02648 0.02167 -0.13288 7 3PX 0.00391 -0.01203 0.01483 0.00523 -0.00405 8 3PY 0.03168 -0.01517 0.01014 0.08184 -0.04979 9 3PZ -0.01128 0.00517 -0.00890 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 -0.00056 0.00175 0.00372 15 4YZ 0.00058 -0.00018 0.00157 0.00196 -0.00131 16 2 C 1S 0.04070 0.00055 -0.00047 -0.00253 -0.04567 17 2S -0.08231 -0.00016 0.00106 0.00467 0.09251 18 2PX 0.08042 -0.00160 0.02408 -0.06517 -0.09593 19 2PY 0.07815 -0.00869 0.00010 0.09213 0.03429 20 2PZ 0.07204 0.04596 -0.05563 -0.09586 -0.05650 21 3S -0.08200 -0.00458 0.00442 0.01096 0.12495 22 3PX 0.02709 -0.00453 0.01234 -0.02439 -0.04123 23 3PY 0.02369 -0.00287 0.00033 0.03840 0.01621 24 3PZ 0.02413 0.01339 -0.02145 -0.03971 -0.02435 25 4XX 0.00245 0.00037 -0.00036 0.00148 0.00161 26 4YY -0.00226 0.00009 0.00018 0.00060 -0.00757 27 4ZZ 0.00247 -0.00067 0.00084 0.00205 0.00237 28 4XY 0.00348 -0.00053 0.00023 0.00268 -0.00844 29 4XZ 0.00679 0.00193 -0.00111 -0.00537 -0.00582 30 4YZ 0.00369 0.00018 -0.00057 0.00210 -0.00562 31 3 C 1S 0.04070 0.00054 -0.00047 -0.00253 0.04567 32 2S -0.08231 -0.00016 0.00106 0.00467 -0.09251 33 2PX 0.08042 -0.00160 0.02408 -0.06517 0.09590 34 2PY -0.07815 0.00868 -0.00009 -0.09212 0.03428 35 2PZ 0.07204 0.04596 -0.05563 -0.09586 0.05654 36 3S -0.08200 -0.00457 0.00443 0.01096 -0.12495 37 3PX 0.02709 -0.00453 0.01234 -0.02439 0.04122 38 3PY -0.02369 0.00287 -0.00033 -0.03840 0.01621 39 3PZ 0.02413 0.01339 -0.02145 -0.03971 0.02436 40 4XX 0.00245 0.00037 -0.00036 0.00149 -0.00161 41 4YY -0.00226 0.00009 0.00018 0.00060 0.00757 42 4ZZ 0.00247 -0.00067 0.00084 0.00205 -0.00237 43 4XY -0.00348 0.00053 -0.00023 -0.00268 -0.00844 44 4XZ 0.00679 0.00193 -0.00111 -0.00537 0.00582 45 4YZ -0.00369 -0.00018 0.00057 -0.00210 -0.00562 46 4 C 1S -0.10190 -0.01259 0.00927 -0.00854 -0.05985 47 2S 0.20613 0.02571 -0.01813 0.01989 0.12489 48 2PX 0.00490 -0.01668 0.03680 0.02440 0.01421 49 2PY -0.07417 0.02935 -0.01543 -0.20212 -0.11460 50 2PZ -0.00523 0.01583 -0.02813 -0.00684 -0.07699 51 3S 0.19023 0.02821 -0.02649 0.02167 0.13287 52 3PX 0.00391 -0.01203 0.01483 0.00523 0.00405 53 3PY -0.03168 0.01517 -0.01014 -0.08184 -0.04979 54 3PZ -0.01129 0.00518 -0.00890 0.00107 -0.04248 55 4XX -0.00824 -0.00105 0.00208 -0.00014 -0.00658 56 4YY 0.00398 0.00035 0.00028 0.00246 0.01070 57 4ZZ -0.00814 -0.00227 0.00144 0.00172 -0.01136 58 4XY -0.00177 -0.00014 0.00179 0.00068 -0.00208 59 4XZ -0.00022 0.00117 -0.00056 0.00175 -0.00372 60 4YZ -0.00058 0.00018 -0.00157 -0.00196 -0.00131 61 5 C 1S 0.05845 0.01090 0.00234 -0.00660 0.06596 62 2S -0.11866 -0.02267 -0.00932 0.01362 -0.13624 63 2PX -0.03663 -0.02237 0.04202 0.07602 -0.03238 64 2PY -0.13439 -0.00830 -0.00195 -0.11884 0.07721 65 2PZ -0.11861 -0.05575 0.02885 0.16564 -0.08020 66 3S -0.10308 -0.02504 0.00652 0.02696 -0.13748 67 3PX -0.01230 -0.00563 0.02137 0.02400 -0.01681 68 3PY -0.03056 -0.00052 0.00085 -0.03599 0.02319 69 3PZ -0.03833 -0.01641 0.00094 0.05351 -0.04403 70 4XX 0.00366 0.00084 0.00057 0.00135 0.00217 71 4YY -0.00402 -0.00138 -0.00071 0.00242 0.00884 72 4ZZ 0.00655 0.00074 0.00003 0.00106 -0.00152 73 4XY 0.00205 0.00071 0.00017 -0.00033 0.00428 74 4XZ -0.00165 -0.00084 -0.00177 0.00235 -0.00539 75 4YZ 0.00623 0.00036 -0.00056 0.00215 0.01050 76 6 C 1S 0.05845 0.01090 0.00234 -0.00660 -0.06596 77 2S -0.11866 -0.02268 -0.00932 0.01362 0.13624 78 2PX -0.03663 -0.02236 0.04202 0.07602 0.03238 79 2PY 0.13440 0.00830 0.00195 0.11882 0.07721 80 2PZ -0.11860 -0.05575 0.02885 0.16565 0.08021 81 3S -0.10308 -0.02504 0.00652 0.02695 0.13748 82 3PX -0.01230 -0.00563 0.02137 0.02400 0.01681 83 3PY 0.03056 0.00052 -0.00085 0.03598 0.02319 84 3PZ -0.03833 -0.01641 0.00093 0.05351 0.04403 85 4XX 0.00366 0.00084 0.00057 0.00135 -0.00217 86 4YY -0.00402 -0.00138 -0.00071 0.00242 -0.00884 87 4ZZ 0.00655 0.00074 0.00003 0.00106 0.00152 88 4XY -0.00205 -0.00071 -0.00017 0.00033 0.00428 89 4XZ -0.00165 -0.00084 -0.00177 0.00235 0.00539 90 4YZ -0.00623 -0.00036 0.00056 -0.00215 0.01050 91 7 H 1S 0.11594 -0.00613 0.00312 0.11394 -0.12717 92 2S 0.05033 -0.00713 0.00337 0.06907 -0.07882 93 8 H 1S -0.04629 0.00435 -0.01777 0.03888 0.08956 94 2S -0.02120 0.00130 -0.01084 0.02752 0.05311 95 9 H 1S -0.04629 0.00435 -0.01777 0.03888 -0.08954 96 2S -0.02120 0.00130 -0.01084 0.02752 -0.05310 97 10 H 1S 0.11594 -0.00614 0.00312 0.11393 0.12717 98 2S 0.05033 -0.00713 0.00337 0.06907 0.07882 99 11 H 1S -0.06479 -0.03301 0.01761 0.11823 -0.12807 100 2S -0.02650 -0.02055 0.01789 0.07923 -0.07733 101 12 H 1S -0.06479 -0.03301 0.01760 0.11823 0.12807 102 2S -0.02651 -0.02055 0.01788 0.07922 0.07733 103 13 C 1S 0.00880 0.00678 -0.00868 0.00119 0.00727 104 2S -0.01984 -0.01227 0.01789 -0.00211 -0.01257 105 2PX -0.02565 0.05775 -0.10457 0.03588 0.06159 106 2PY 0.04659 -0.21741 -0.01415 -0.03978 -0.01433 107 2PZ 0.00648 0.13485 0.04029 0.00949 0.05797 108 3S -0.00691 -0.03720 0.02141 -0.00965 -0.02717 109 3PX -0.00770 0.01421 -0.04869 0.01174 0.01897 110 3PY 0.01443 -0.06584 -0.00111 -0.01151 -0.00623 111 3PZ 0.00647 0.04206 0.02316 0.00169 0.00902 112 4XX 0.00114 0.00186 -0.01050 0.00125 0.00206 113 4YY -0.00083 -0.00060 0.00177 0.00001 -0.00143 114 4ZZ 0.00139 -0.00465 0.00661 -0.00177 -0.00026 115 4XY 0.00099 -0.00713 0.00139 -0.00409 0.00666 116 4XZ -0.00105 0.00106 0.00003 0.00121 0.00358 117 4YZ 0.00077 -0.00165 -0.00161 0.00003 0.00633 118 14 C 1S 0.00881 0.00678 -0.00868 0.00119 -0.00727 119 2S -0.01986 -0.01227 0.01789 -0.00211 0.01257 120 2PX -0.02566 0.05775 -0.10456 0.03587 -0.06159 121 2PY -0.04657 0.21741 0.01416 0.03978 -0.01433 122 2PZ 0.00648 0.13484 0.04030 0.00948 -0.05797 123 3S -0.00694 -0.03720 0.02140 -0.00966 0.02718 124 3PX -0.00770 0.01421 -0.04869 0.01174 -0.01897 125 3PY -0.01443 0.06584 0.00111 0.01151 -0.00623 126 3PZ 0.00647 0.04206 0.02316 0.00168 -0.00902 127 4XX 0.00114 0.00186 -0.01050 0.00125 -0.00206 128 4YY -0.00083 -0.00059 0.00177 0.00001 0.00143 129 4ZZ 0.00139 -0.00465 0.00661 -0.00177 0.00026 130 4XY -0.00099 0.00714 -0.00139 0.00409 0.00666 131 4XZ -0.00105 0.00106 0.00003 0.00121 -0.00358 132 4YZ -0.00077 0.00165 0.00161 -0.00003 0.00633 133 15 H 1S 0.00734 -0.12868 0.00787 -0.01869 -0.05128 134 2S 0.00510 -0.08380 0.00861 -0.00894 -0.04020 135 16 H 1S 0.00733 -0.12868 0.00786 -0.01868 0.05128 136 2S 0.00509 -0.08379 0.00861 -0.00894 0.04019 137 17 H 1S -0.04273 -0.02717 0.03109 0.06038 0.06686 138 2S -0.02045 -0.02294 0.02215 0.03979 0.03627 139 18 H 1S -0.04273 -0.02716 0.03109 0.06037 -0.06687 140 2S -0.02046 -0.02294 0.02215 0.03979 -0.03628 141 19 C 1S -0.00169 0.00800 0.00614 -0.00293 0.00000 142 2S 0.00472 -0.01626 -0.01166 0.00569 0.00000 143 2PX 0.01516 -0.20376 -0.11772 -0.04145 0.00000 144 2PY -0.00001 0.00000 0.00002 -0.00001 -0.09020 145 2PZ 0.01694 -0.04309 0.34131 -0.06000 0.00002 146 3S 0.00453 -0.03590 -0.02012 0.00545 0.00000 147 3PX 0.00585 -0.06428 -0.04604 -0.01728 0.00000 148 3PY 0.00000 0.00000 0.00001 0.00000 -0.03621 149 3PZ 0.00686 -0.01506 0.14602 -0.02880 0.00001 150 4XX -0.00153 0.01012 -0.00514 0.00337 0.00000 151 4YY 0.00064 0.00082 0.00161 -0.00071 0.00000 152 4ZZ 0.00033 -0.00857 0.00266 -0.00255 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00457 154 4XZ -0.00154 0.01018 0.00344 0.00243 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 156 20 O 1S -0.00714 0.03099 -0.01200 0.01354 -0.00506 157 2S 0.01759 -0.07135 0.02253 -0.03028 0.01042 158 2PX 0.00050 -0.02474 -0.07662 0.00505 -0.09815 159 2PY 0.02709 -0.20563 0.02753 -0.06725 0.01473 160 2PZ 0.01270 0.03922 0.21113 -0.02047 -0.04801 161 3S 0.01960 -0.10268 0.05782 -0.05110 0.02822 162 3PX 0.00318 -0.02181 -0.04782 -0.00030 -0.05226 163 3PY 0.01600 -0.12146 0.01154 -0.03848 0.00480 164 3PZ 0.00770 0.01900 0.11915 -0.01129 -0.02385 165 4XX 0.00185 -0.00787 0.00095 -0.00238 -0.00099 166 4YY -0.00183 0.01783 -0.00217 0.00564 -0.00138 167 4ZZ 0.00042 -0.00773 -0.00410 -0.00093 -0.00028 168 4XY -0.00171 0.00926 0.00574 0.00109 0.00433 169 4XZ 0.00006 -0.00312 0.00350 -0.00141 0.00055 170 4YZ -0.00200 0.00441 -0.01509 0.00350 0.00187 171 21 O 1S -0.00714 0.03099 -0.01200 0.01354 0.00506 172 2S 0.01760 -0.07135 0.02253 -0.03028 -0.01043 173 2PX 0.00053 -0.02473 -0.07663 0.00506 0.09814 174 2PY -0.02708 0.20563 -0.02752 0.06724 0.01473 175 2PZ 0.01272 0.03922 0.21112 -0.02047 0.04802 176 3S 0.01961 -0.10268 0.05783 -0.05110 -0.02822 177 3PX 0.00319 -0.02180 -0.04782 -0.00029 0.05225 178 3PY -0.01600 0.12145 -0.01153 0.03848 0.00480 179 3PZ 0.00771 0.01900 0.11914 -0.01129 0.02385 180 4XX 0.00184 -0.00787 0.00095 -0.00238 0.00099 181 4YY -0.00183 0.01783 -0.00217 0.00564 0.00138 182 4ZZ 0.00042 -0.00773 -0.00410 -0.00093 0.00028 183 4XY 0.00171 -0.00926 -0.00574 -0.00109 0.00433 184 4XZ 0.00005 -0.00312 0.00350 -0.00141 -0.00055 185 4YZ 0.00200 -0.00441 0.01509 -0.00350 0.00187 186 22 H 1S 0.00258 -0.07566 -0.15168 0.00266 -0.00001 187 2S 0.00192 -0.05464 -0.09212 -0.00216 0.00000 188 23 H 1S 0.00990 -0.05253 0.14693 -0.03201 0.00001 189 2S 0.00325 -0.03539 0.09049 -0.01700 0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S -0.00339 0.02705 0.00008 0.00108 0.02666 2 2S 0.00575 -0.05463 -0.00166 -0.00168 -0.06290 3 2PX 0.02754 0.02380 0.05384 0.14846 0.07351 4 2PY -0.02371 -0.03899 -0.01061 -0.03115 0.26786 5 2PZ -0.07849 0.01317 -0.02387 0.23025 -0.06605 6 3S 0.01476 -0.07822 0.00697 -0.01374 -0.08740 7 3PX 0.01387 0.00671 0.02308 0.05360 0.02930 8 3PY -0.01520 -0.00840 -0.01335 -0.00547 0.07494 9 3PZ -0.03216 -0.00703 -0.01206 0.07457 -0.03260 10 4XX -0.00548 0.00123 -0.00108 -0.00397 -0.00213 11 4YY 0.00120 -0.00413 0.00074 -0.00235 0.01220 12 4ZZ 0.00333 0.00633 0.00121 0.00492 -0.00201 13 4XY -0.00146 -0.00120 -0.00204 -0.00381 -0.00061 14 4XZ 0.00088 -0.00059 0.00109 -0.00210 -0.00072 15 4YZ 0.00202 0.00009 0.00107 -0.00380 0.00285 16 2 C 1S 0.00079 -0.00722 -0.00408 0.00367 0.00875 17 2S -0.00133 0.01264 0.00954 -0.00881 -0.01490 18 2PX 0.20966 -0.00644 0.09195 -0.11209 -0.02584 19 2PY 0.00037 0.00189 -0.02188 -0.13295 0.01533 20 2PZ -0.13917 -0.05274 -0.10841 -0.16393 -0.14475 21 3S -0.00480 0.02626 0.00949 -0.02054 -0.06317 22 3PX 0.09155 0.00721 0.03533 -0.04794 -0.00821 23 3PY -0.00053 -0.00938 -0.00666 -0.06656 0.03970 24 3PZ -0.06146 -0.01889 -0.05197 -0.07196 -0.06737 25 4XX -0.00866 -0.00047 -0.00514 -0.00223 -0.00291 26 4YY -0.00004 -0.00202 0.00104 0.00154 0.00511 27 4ZZ 0.00720 0.00100 0.00403 0.00299 -0.00019 28 4XY 0.00157 -0.00105 0.00049 -0.00198 0.00143 29 4XZ 0.00240 -0.00244 0.00065 -0.00408 -0.00623 30 4YZ -0.00201 -0.00437 -0.00163 -0.00189 -0.00696 31 3 C 1S 0.00079 0.00722 -0.00408 0.00367 -0.00875 32 2S -0.00133 -0.01265 0.00954 -0.00881 0.01490 33 2PX 0.20968 0.00662 0.09196 -0.11210 0.02584 34 2PY -0.00034 0.00189 0.02190 0.13297 0.01531 35 2PZ -0.13921 0.05262 -0.10838 -0.16390 0.14478 36 3S -0.00480 -0.02627 0.00948 -0.02053 0.06317 37 3PX 0.09156 -0.00713 0.03533 -0.04794 0.00821 38 3PY 0.00056 -0.00938 0.00667 0.06657 0.03969 39 3PZ -0.06148 0.01884 -0.05196 -0.07195 0.06739 40 4XX -0.00866 0.00046 -0.00514 -0.00223 0.00291 41 4YY -0.00004 0.00202 0.00104 0.00154 -0.00510 42 4ZZ 0.00720 -0.00099 0.00403 0.00299 0.00019 43 4XY -0.00157 -0.00106 -0.00049 0.00198 0.00143 44 4XZ 0.00239 0.00244 0.00065 -0.00408 0.00623 45 4YZ 0.00201 -0.00436 0.00163 0.00189 -0.00696 46 4 C 1S -0.00337 -0.02705 0.00008 0.00108 -0.02666 47 2S 0.00572 0.05464 -0.00164 -0.00168 0.06291 48 2PX 0.02757 -0.02378 0.05383 0.14845 -0.07353 49 2PY 0.02374 -0.03898 0.01061 0.03115 0.26785 50 2PZ -0.07848 -0.01324 -0.02386 0.23027 0.06605 51 3S 0.01471 0.07824 0.00700 -0.01373 0.08740 52 3PX 0.01389 -0.00670 0.02308 0.05359 -0.02931 53 3PY 0.01521 -0.00839 0.01335 0.00547 0.07494 54 3PZ -0.03217 0.00700 -0.01205 0.07457 0.03259 55 4XX -0.00548 -0.00124 -0.00108 -0.00397 0.00213 56 4YY 0.00119 0.00413 0.00074 -0.00235 -0.01220 57 4ZZ 0.00334 -0.00633 0.00121 0.00492 0.00201 58 4XY 0.00146 -0.00120 0.00204 0.00381 -0.00061 59 4XZ 0.00088 0.00060 0.00109 -0.00210 0.00072 60 4YZ -0.00202 0.00009 -0.00107 0.00380 0.00285 61 5 C 1S -0.00265 0.02760 0.00240 -0.00474 -0.00868 62 2S 0.00835 -0.05880 -0.00484 0.00976 0.02299 63 2PX 0.02554 -0.02539 0.03924 -0.00434 -0.08808 64 2PY 0.06125 0.03370 0.00967 -0.19369 0.01385 65 2PZ 0.00839 -0.04835 -0.01799 -0.17669 -0.17985 66 3S 0.00206 -0.06823 -0.00681 0.01262 0.02900 67 3PX 0.01168 -0.00263 0.02086 0.00358 -0.02638 68 3PY 0.01738 0.01953 0.00210 -0.07021 0.03522 69 3PZ 0.00442 -0.01265 -0.00707 -0.06670 -0.03024 70 4XX -0.00169 0.00125 -0.00048 -0.00202 -0.00013 71 4YY 0.00107 0.00304 -0.00030 -0.00312 -0.00826 72 4ZZ 0.00047 -0.00162 0.00092 0.00348 0.00319 73 4XY 0.00028 0.00283 0.00068 0.00043 0.00635 74 4XZ -0.00142 -0.00227 -0.00273 -0.00258 0.00098 75 4YZ -0.00132 0.00533 -0.00071 0.00129 0.01035 76 6 C 1S -0.00263 -0.02760 0.00239 -0.00474 0.00869 77 2S 0.00830 0.05880 -0.00483 0.00976 -0.02299 78 2PX 0.02552 0.02541 0.03925 -0.00433 0.08809 79 2PY -0.06127 0.03365 -0.00966 0.19371 0.01382 80 2PZ 0.00835 0.04837 -0.01797 -0.17666 0.17987 81 3S 0.00201 0.06823 -0.00678 0.01262 -0.02900 82 3PX 0.01168 0.00264 0.02086 0.00358 0.02638 83 3PY -0.01740 0.01952 -0.00209 0.07022 0.03521 84 3PZ 0.00441 0.01266 -0.00707 -0.06670 0.03025 85 4XX -0.00169 -0.00125 -0.00048 -0.00202 0.00013 86 4YY 0.00107 -0.00304 -0.00031 -0.00312 0.00826 87 4ZZ 0.00047 0.00162 0.00092 0.00348 -0.00319 88 4XY -0.00028 0.00283 -0.00067 -0.00043 0.00635 89 4XZ -0.00142 0.00227 -0.00273 -0.00258 -0.00098 90 4YZ 0.00131 0.00534 0.00071 -0.00129 0.01036 91 7 H 1S -0.00525 -0.04743 -0.00171 -0.01722 0.14877 92 2S -0.00397 -0.03228 0.00269 -0.01647 0.15130 93 8 H 1S -0.13164 0.00330 -0.06576 0.00962 -0.01169 94 2S -0.09846 0.00527 -0.05393 0.01197 -0.00672 95 9 H 1S -0.13165 -0.00342 -0.06576 0.00963 0.01169 96 2S -0.09846 -0.00536 -0.05393 0.01198 0.00672 97 10 H 1S -0.00528 0.04743 -0.00170 -0.01723 -0.14877 98 2S -0.00399 0.03228 0.00269 -0.01648 -0.15129 99 11 H 1S -0.00453 -0.06595 -0.00442 -0.02100 -0.10617 100 2S -0.00665 -0.04510 -0.00462 -0.02019 -0.10361 101 12 H 1S -0.00458 0.06595 -0.00440 -0.02099 0.10617 102 2S -0.00668 0.04509 -0.00460 -0.02018 0.10361 103 13 C 1S 0.01976 -0.03906 -0.00119 0.00036 0.01173 104 2S -0.04492 0.07670 0.00592 -0.00408 -0.01812 105 2PX -0.06120 -0.11940 0.07450 -0.03509 -0.00408 106 2PY -0.00035 0.06446 0.00056 -0.01630 -0.00909 107 2PZ -0.05034 -0.19273 0.20304 -0.02437 0.02228 108 3S -0.05326 0.13100 0.00422 0.00472 -0.08513 109 3PX -0.02734 -0.03243 0.01625 -0.01110 -0.00798 110 3PY -0.00925 -0.00143 0.00219 -0.00685 0.02886 111 3PZ -0.01709 -0.05474 0.07787 -0.00587 0.00030 112 4XX 0.00564 -0.00750 0.00365 -0.00229 -0.00063 113 4YY -0.00143 0.00156 -0.00209 0.00056 0.00203 114 4ZZ 0.00053 0.00159 -0.00341 0.00105 0.00098 115 4XY -0.00289 -0.01268 0.00595 0.00017 -0.00031 116 4XZ -0.00216 -0.00508 0.00267 -0.00240 -0.00031 117 4YZ -0.00247 -0.02117 0.00408 -0.00022 0.00355 118 14 C 1S 0.01973 0.03908 -0.00119 0.00036 -0.01173 119 2S -0.04484 -0.07675 0.00591 -0.00408 0.01812 120 2PX -0.06133 0.11931 0.07451 -0.03510 0.00407 121 2PY 0.00029 0.06446 -0.00054 0.01629 -0.00907 122 2PZ -0.05053 0.19265 0.20308 -0.02438 -0.02229 123 3S -0.05313 -0.13105 0.00420 0.00474 0.08514 124 3PX -0.02738 0.03239 0.01626 -0.01110 0.00798 125 3PY 0.00925 -0.00141 -0.00219 0.00685 0.02886 126 3PZ -0.01715 0.05472 0.07788 -0.00587 -0.00030 127 4XX 0.00563 0.00751 0.00365 -0.00229 0.00063 128 4YY -0.00143 -0.00156 -0.00209 0.00056 -0.00203 129 4ZZ 0.00053 -0.00159 -0.00342 0.00105 -0.00098 130 4XY 0.00291 -0.01267 -0.00595 -0.00017 -0.00031 131 4XZ -0.00216 0.00508 0.00267 -0.00240 0.00030 132 4YZ 0.00249 -0.02116 -0.00408 0.00022 0.00355 133 15 H 1S 0.01757 0.17743 -0.09697 0.00887 -0.02032 134 2S 0.02821 0.13973 -0.07202 0.00581 -0.01265 135 16 H 1S 0.01774 -0.17740 -0.09700 0.00888 0.02032 136 2S 0.02834 -0.13969 -0.07204 0.00582 0.01265 137 17 H 1S 0.09800 0.04066 0.06516 0.05052 0.07713 138 2S 0.07759 0.03797 0.04258 0.04871 0.06553 139 18 H 1S 0.09804 -0.04057 0.06515 0.05051 -0.07714 140 2S 0.07763 -0.03790 0.04257 0.04870 -0.06554 141 19 C 1S 0.01425 0.00001 -0.02213 0.00482 0.00000 142 2S -0.02959 -0.00002 0.04355 -0.01007 0.00000 143 2PX -0.14655 -0.00010 0.26763 -0.01852 0.00000 144 2PY -0.00011 0.19255 0.00001 -0.00001 -0.03018 145 2PZ -0.16281 -0.00010 0.02320 -0.04745 0.00000 146 3S -0.03608 -0.00002 0.06235 -0.01053 0.00000 147 3PX -0.05679 -0.00004 0.09987 -0.00632 0.00000 148 3PY -0.00005 0.08481 0.00001 0.00000 -0.00596 149 3PZ -0.06678 -0.00004 0.00882 -0.01647 0.00000 150 4XX -0.00217 0.00000 0.01173 -0.00167 0.00000 151 4YY 0.01760 0.00001 -0.02778 0.00656 0.00000 152 4ZZ -0.01538 -0.00001 0.01589 -0.00455 0.00000 153 4XY 0.00000 -0.00857 0.00000 0.00000 0.00155 154 4XZ 0.00032 0.00000 -0.00579 -0.00232 0.00000 155 4YZ 0.00000 -0.00422 0.00000 0.00000 0.00341 156 20 O 1S -0.01029 0.01715 0.01853 -0.00592 -0.00589 157 2S 0.02383 -0.03778 -0.04256 0.01227 0.00925 158 2PX 0.12912 0.22476 -0.19742 0.04913 -0.02979 159 2PY -0.05486 -0.03585 0.03809 0.01565 0.03585 160 2PZ 0.02750 0.06199 -0.09762 0.02822 0.03720 161 3S 0.04582 -0.08331 -0.07704 0.02612 0.03739 162 3PX 0.06851 0.11873 -0.10827 0.02768 -0.02348 163 3PY -0.02777 -0.01194 0.01582 0.01340 0.01958 164 3PZ 0.00907 0.02665 -0.05162 0.01717 0.02470 165 4XX -0.00431 0.00123 0.00751 -0.00015 -0.00020 166 4YY 0.00403 0.00197 -0.00336 -0.00144 -0.00256 167 4ZZ -0.00298 0.00339 0.00022 -0.00108 -0.00230 168 4XY -0.00539 -0.00937 0.00787 -0.00224 0.00096 169 4XZ -0.00455 -0.00007 0.00245 -0.00178 -0.00047 170 4YZ 0.00087 -0.00241 0.00408 -0.00081 -0.00167 171 21 O 1S -0.01028 -0.01717 0.01853 -0.00592 0.00589 172 2S 0.02379 0.03781 -0.04255 0.01226 -0.00925 173 2PX 0.12936 -0.22460 -0.19746 0.04915 0.02980 174 2PY 0.05489 -0.03578 -0.03809 -0.01565 0.03583 175 2PZ 0.02757 -0.06194 -0.09762 0.02822 -0.03720 176 3S 0.04574 0.08336 -0.07703 0.02611 -0.03737 177 3PX 0.06864 -0.11864 -0.10829 0.02769 0.02348 178 3PY 0.02778 -0.01190 -0.01582 -0.01340 0.01957 179 3PZ 0.00910 -0.02664 -0.05162 0.01718 -0.02470 180 4XX -0.00430 -0.00124 0.00751 -0.00015 0.00020 181 4YY 0.00404 -0.00197 -0.00336 -0.00144 0.00256 182 4ZZ -0.00297 -0.00340 0.00022 -0.00108 0.00230 183 4XY 0.00540 -0.00936 -0.00787 0.00224 0.00096 184 4XZ -0.00455 0.00007 0.00245 -0.00178 0.00047 185 4YZ -0.00087 -0.00241 -0.00408 0.00081 -0.00167 186 22 H 1S -0.03433 -0.00003 0.14786 0.00074 0.00000 187 2S -0.02403 -0.00002 0.10851 0.00333 0.00000 188 23 H 1S -0.12955 -0.00008 0.08174 -0.03915 0.00000 189 2S -0.09072 -0.00006 0.05723 -0.03256 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 1 1 C 1S 0.00040 0.00306 -0.00570 0.00693 -0.00639 2 2S -0.00151 -0.00762 0.01715 -0.01696 0.01794 3 2PX 0.01288 0.01470 0.06017 -0.02586 -0.10670 4 2PY 0.02938 0.03151 -0.12612 0.03701 -0.02176 5 2PZ 0.03668 -0.02875 -0.04282 0.03899 0.07080 6 3S -0.00560 -0.00986 -0.02463 -0.02036 0.00485 7 3PX -0.01383 0.00445 0.05211 -0.01217 -0.05843 8 3PY 0.01081 -0.00059 -0.01707 0.00497 -0.00418 9 3PZ -0.01705 -0.01246 -0.03427 0.03621 0.05150 10 4XX -0.00089 0.00260 -0.00103 0.00418 -0.00645 11 4YY 0.00270 0.00228 -0.00597 0.00112 -0.00453 12 4ZZ -0.00052 -0.00269 0.00612 -0.00420 0.00654 13 4XY -0.00422 -0.00450 -0.00171 0.00075 0.00246 14 4XZ -0.00120 0.00003 0.00079 -0.00185 0.00081 15 4YZ -0.01047 -0.00386 0.00075 -0.00121 -0.00122 16 2 C 1S 0.01874 0.01129 -0.00689 0.00206 -0.00178 17 2S -0.04058 -0.02638 0.00956 -0.00663 0.00151 18 2PX -0.08381 -0.07658 0.16738 -0.14280 0.08428 19 2PY 0.19840 0.13955 -0.00467 -0.00123 0.06107 20 2PZ -0.12411 -0.02478 -0.11389 0.10268 -0.05862 21 3S -0.07964 -0.03243 0.06563 -0.00137 0.01409 22 3PX -0.05121 -0.03449 0.08260 -0.05864 0.04110 23 3PY 0.08012 0.06427 -0.02463 0.00646 0.03077 24 3PZ -0.05446 -0.01567 -0.03587 0.05102 -0.02359 25 4XX 0.00294 0.00629 -0.00588 0.00631 -0.00833 26 4YY -0.00640 -0.00441 -0.00262 0.00033 -0.00195 27 4ZZ 0.00881 0.00109 0.00715 -0.00654 0.00992 28 4XY 0.00007 -0.00016 0.00961 -0.00886 0.00010 29 4XZ -0.00390 -0.00251 0.00326 -0.00188 0.00152 30 4YZ -0.00093 0.00023 -0.00929 0.00753 -0.00009 31 3 C 1S 0.01874 0.01129 0.00689 -0.00206 -0.00178 32 2S -0.04058 -0.02638 -0.00956 0.00663 0.00152 33 2PX -0.08382 -0.07657 -0.16737 0.14278 0.08432 34 2PY -0.19839 -0.13955 -0.00467 -0.00122 -0.06106 35 2PZ -0.12412 -0.02480 0.11388 -0.10267 -0.05866 36 3S -0.07965 -0.03242 -0.06563 0.00136 0.01409 37 3PX -0.05121 -0.03448 -0.08259 0.05863 0.04111 38 3PY -0.08012 -0.06427 -0.02462 0.00646 -0.03076 39 3PZ -0.05447 -0.01568 0.03586 -0.05101 -0.02361 40 4XX 0.00294 0.00629 0.00588 -0.00630 -0.00833 41 4YY -0.00640 -0.00441 0.00262 -0.00033 -0.00195 42 4ZZ 0.00881 0.00109 -0.00716 0.00654 0.00993 43 4XY -0.00006 0.00016 0.00961 -0.00886 -0.00010 44 4XZ -0.00390 -0.00251 -0.00326 0.00188 0.00152 45 4YZ 0.00093 -0.00023 -0.00929 0.00753 0.00009 46 4 C 1S 0.00040 0.00306 0.00570 -0.00693 -0.00639 47 2S -0.00151 -0.00762 -0.01715 0.01696 0.01794 48 2PX 0.01288 0.01471 -0.06018 0.02589 -0.10670 49 2PY -0.02938 -0.03152 -0.12614 0.03701 0.02176 50 2PZ 0.03669 -0.02876 0.04280 -0.03899 0.07080 51 3S -0.00558 -0.00987 0.02464 0.02035 0.00487 52 3PX -0.01383 0.00445 -0.05211 0.01218 -0.05843 53 3PY -0.01081 0.00058 -0.01707 0.00497 0.00418 54 3PZ -0.01705 -0.01247 0.03427 -0.03622 0.05149 55 4XX -0.00089 0.00260 0.00103 -0.00418 -0.00645 56 4YY 0.00270 0.00228 0.00597 -0.00112 -0.00453 57 4ZZ -0.00052 -0.00268 -0.00612 0.00419 0.00654 58 4XY 0.00422 0.00450 -0.00171 0.00076 -0.00246 59 4XZ -0.00120 0.00003 -0.00079 0.00185 0.00081 60 4YZ 0.01047 0.00386 0.00076 -0.00121 0.00122 61 5 C 1S -0.01886 -0.00414 0.00775 -0.00530 -0.00793 62 2S 0.04385 0.00813 -0.00950 0.01310 0.01959 63 2PX -0.07045 0.00819 -0.01645 0.01407 -0.12815 64 2PY 0.18926 0.11950 -0.00622 -0.00273 -0.08250 65 2PZ -0.12419 -0.03041 0.05110 -0.00117 0.01026 66 3S 0.06861 0.01615 -0.08491 0.02827 0.00542 67 3PX -0.02687 0.01340 -0.00883 -0.00310 -0.07367 68 3PY 0.05032 0.03672 -0.02489 -0.00255 -0.02835 69 3PZ -0.04606 -0.01362 0.05042 -0.00497 0.01502 70 4XX -0.00332 -0.00156 0.00136 -0.00070 0.00004 71 4YY 0.00574 0.00242 0.00511 -0.00114 -0.00060 72 4ZZ -0.00860 -0.00451 -0.00298 0.00221 -0.00022 73 4XY 0.00132 0.00130 0.00157 -0.00125 -0.00261 74 4XZ -0.00520 -0.00401 0.00151 -0.00003 0.00541 75 4YZ 0.00237 0.00049 -0.00159 -0.00081 0.00109 76 6 C 1S -0.01886 -0.00414 -0.00775 0.00530 -0.00793 77 2S 0.04385 0.00813 0.00950 -0.01311 0.01959 78 2PX -0.07044 0.00818 0.01644 -0.01404 -0.12815 79 2PY -0.18925 -0.11949 -0.00622 -0.00274 0.08250 80 2PZ -0.12420 -0.03043 -0.05110 0.00116 0.01028 81 3S 0.06862 0.01615 0.08491 -0.02827 0.00542 82 3PX -0.02687 0.01340 0.00883 0.00311 -0.07367 83 3PY -0.05031 -0.03672 -0.02488 -0.00255 0.02834 84 3PZ -0.04607 -0.01362 -0.05041 0.00497 0.01503 85 4XX -0.00332 -0.00156 -0.00136 0.00070 0.00004 86 4YY 0.00574 0.00242 -0.00511 0.00114 -0.00060 87 4ZZ -0.00860 -0.00451 0.00298 -0.00221 -0.00022 88 4XY -0.00132 -0.00130 0.00157 -0.00125 0.00261 89 4XZ -0.00520 -0.00401 -0.00151 0.00003 0.00541 90 4YZ -0.00236 -0.00049 -0.00159 -0.00081 -0.00109 91 7 H 1S 0.02108 0.01892 -0.07141 0.01549 -0.02342 92 2S 0.02025 0.02649 -0.07459 0.03194 -0.02577 93 8 H 1S 0.05299 0.06154 -0.11865 0.10630 -0.05196 94 2S 0.04637 0.06015 -0.11154 0.10342 -0.05394 95 9 H 1S 0.05301 0.06154 0.11864 -0.10627 -0.05199 96 2S 0.04639 0.06015 0.11153 -0.10340 -0.05397 97 10 H 1S 0.02108 0.01893 0.07142 -0.01549 -0.02342 98 2S 0.02025 0.02650 0.07460 -0.03195 -0.02577 99 11 H 1S -0.12057 -0.04956 0.01525 0.01176 0.01043 100 2S -0.11930 -0.04880 0.00095 0.00445 0.01304 101 12 H 1S -0.12056 -0.04957 -0.01525 -0.01176 0.01043 102 2S -0.11929 -0.04881 -0.00095 -0.00445 0.01304 103 13 C 1S 0.00536 -0.01143 0.01223 0.01542 -0.00447 104 2S -0.01190 0.02438 -0.02565 -0.03484 0.01597 105 2PX 0.06327 -0.11945 -0.09579 -0.08549 0.14536 106 2PY 0.11741 -0.23039 -0.00452 0.02354 -0.18102 107 2PZ -0.02590 0.04970 0.04158 -0.07331 -0.07956 108 3S -0.02486 0.04559 -0.05271 -0.07161 0.00432 109 3PX 0.03418 -0.05474 -0.06073 -0.00089 0.08094 110 3PY 0.02758 -0.05932 0.01996 0.06544 -0.05892 111 3PZ -0.00512 0.02495 0.02721 -0.00319 -0.06470 112 4XX 0.00331 -0.00954 -0.00702 -0.01075 0.00084 113 4YY -0.00439 0.00880 0.00348 0.01020 0.00549 114 4ZZ 0.00385 -0.00627 0.00549 0.00160 -0.01067 115 4XY -0.00345 0.00532 -0.00403 0.00058 0.00014 116 4XZ 0.00492 -0.00892 -0.00344 -0.00606 -0.00359 117 4YZ -0.00192 0.00362 0.00541 -0.00105 0.00793 118 14 C 1S 0.00536 -0.01143 -0.01223 -0.01541 -0.00448 119 2S -0.01190 0.02438 0.02566 0.03483 0.01597 120 2PX 0.06328 -0.11945 0.09579 0.08544 0.14539 121 2PY -0.11741 0.23040 -0.00449 0.02348 0.18103 122 2PZ -0.02589 0.04970 -0.04158 0.07334 -0.07953 123 3S -0.02485 0.04559 0.05272 0.07160 0.00433 124 3PX 0.03418 -0.05474 0.06073 0.00086 0.08094 125 3PY -0.02758 0.05932 0.01996 0.06543 0.05894 126 3PZ -0.00511 0.02496 -0.02721 0.00321 -0.06470 127 4XX 0.00331 -0.00954 0.00702 0.01075 0.00084 128 4YY -0.00439 0.00880 -0.00348 -0.01020 0.00548 129 4ZZ 0.00385 -0.00627 -0.00549 -0.00160 -0.01066 130 4XY 0.00345 -0.00531 -0.00403 0.00058 -0.00014 131 4XZ 0.00492 -0.00892 0.00344 0.00606 -0.00358 132 4YZ 0.00192 -0.00362 0.00541 -0.00105 -0.00793 133 15 H 1S 0.04809 -0.08528 -0.01211 0.03993 -0.06526 134 2S 0.05599 -0.08495 -0.00481 0.03841 -0.07197 135 16 H 1S 0.04809 -0.08529 0.01210 -0.03992 -0.06527 136 2S 0.05599 -0.08495 0.00481 -0.03838 -0.07198 137 17 H 1S 0.09375 0.02349 0.10140 -0.08839 0.06535 138 2S 0.09646 0.01930 0.09999 -0.08313 0.06317 139 18 H 1S 0.09373 0.02349 -0.10141 0.08838 0.06538 140 2S 0.09644 0.01930 -0.10000 0.08312 0.06320 141 19 C 1S -0.01613 0.02994 0.00000 0.00000 0.02288 142 2S 0.04097 -0.07404 0.00000 0.00001 -0.05581 143 2PX -0.07069 0.12803 0.00001 -0.00001 0.03502 144 2PY 0.00000 0.00000 -0.07704 -0.13509 -0.00001 145 2PZ 0.05923 -0.10324 0.00000 -0.00003 0.20388 146 3S 0.04029 -0.07739 -0.00001 0.00001 -0.07807 147 3PX -0.02309 0.05228 0.00000 -0.00001 0.03714 148 3PY 0.00000 0.00000 -0.00727 0.00273 0.00000 149 3PZ 0.02010 -0.02754 0.00000 -0.00001 0.05912 150 4XX 0.00215 -0.00363 0.00000 0.00000 -0.01382 151 4YY -0.00707 0.01380 0.00000 0.00000 0.00258 152 4ZZ 0.00454 -0.00872 0.00000 0.00000 0.01489 153 4XY 0.00000 0.00000 0.00316 0.01642 0.00000 154 4XZ 0.00715 -0.01399 0.00000 0.00000 0.01267 155 4YZ 0.00000 0.00000 0.01704 0.01360 0.00000 156 20 O 1S 0.02074 -0.03797 -0.01954 -0.03008 -0.01777 157 2S -0.04037 0.07510 0.03664 0.06085 0.03511 158 2PX -0.05051 0.09531 -0.08886 0.02275 0.07145 159 2PY -0.10228 0.19211 0.14268 0.33792 0.12046 160 2PZ -0.04940 0.11008 0.22314 0.13252 -0.10195 161 3S -0.10036 0.17945 0.09439 0.10700 0.08854 162 3PX -0.03134 0.06233 -0.06567 0.01544 0.05535 163 3PY -0.06387 0.12120 0.09043 0.22450 0.07446 164 3PZ -0.02979 0.06854 0.14869 0.09401 -0.06638 165 4XX -0.00132 0.00310 0.00290 0.00206 -0.00657 166 4YY 0.00802 -0.01401 -0.00756 -0.01587 -0.00858 167 4ZZ 0.00361 -0.00685 -0.00645 -0.00015 0.00655 168 4XY 0.00077 -0.00114 0.00274 -0.00341 0.00057 169 4XZ 0.00198 -0.00373 -0.00015 -0.00069 0.00437 170 4YZ 0.00086 -0.00260 -0.01084 -0.01030 0.00481 171 21 O 1S 0.02074 -0.03797 0.01954 0.03009 -0.01776 172 2S -0.04037 0.07510 -0.03664 -0.06086 0.03510 173 2PX -0.05051 0.09530 0.08887 -0.02278 0.07141 174 2PY 0.10228 -0.19210 0.14264 0.33796 -0.12035 175 2PZ -0.04941 0.11010 -0.22314 -0.13250 -0.10196 176 3S -0.10036 0.17944 -0.09438 -0.10703 0.08852 177 3PX -0.03133 0.06232 0.06567 -0.01546 0.05533 178 3PY 0.06387 -0.12120 0.09041 0.22453 -0.07439 179 3PZ -0.02980 0.06855 -0.14869 -0.09401 -0.06638 180 4XX -0.00132 0.00310 -0.00290 -0.00206 -0.00657 181 4YY 0.00802 -0.01401 0.00756 0.01588 -0.00857 182 4ZZ 0.00361 -0.00685 0.00645 0.00015 0.00655 183 4XY -0.00077 0.00114 0.00274 -0.00341 -0.00057 184 4XZ 0.00198 -0.00373 0.00015 0.00069 0.00437 185 4YZ -0.00086 0.00260 -0.01084 -0.01030 -0.00481 186 22 H 1S -0.03784 0.06856 0.00000 0.00002 -0.09776 187 2S -0.04376 0.07976 0.00000 0.00002 -0.09747 188 23 H 1S 0.04903 -0.09032 0.00000 -0.00002 0.12355 189 2S 0.03187 -0.07216 0.00000 -0.00002 0.13818 36 37 38 39 40 O O O O O Eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.00833 0.00157 0.00140 -0.01294 0.01335 2 2S -0.02231 0.00064 -0.00836 0.02454 -0.02679 3 2PX 0.07209 -0.14650 0.06573 0.10773 -0.26159 4 2PY 0.02889 -0.02825 0.19003 -0.06199 0.08044 5 2PZ 0.07289 -0.21882 -0.01473 -0.07733 0.14974 6 3S -0.00858 -0.04621 0.01565 0.06979 -0.05647 7 3PX 0.03467 -0.05228 0.02140 0.06685 -0.21430 8 3PY 0.00703 0.02671 0.05530 -0.06265 0.03311 9 3PZ 0.03576 -0.08817 -0.01113 -0.04911 0.11545 10 4XX 0.00404 0.00652 -0.00653 0.00236 -0.00661 11 4YY 0.00126 -0.00334 0.02105 -0.00185 0.00182 12 4ZZ -0.00332 -0.00152 -0.01063 -0.00495 0.00610 13 4XY -0.00194 0.00373 0.00367 -0.00536 0.00226 14 4XZ -0.00270 0.00275 -0.00449 0.01141 -0.00600 15 4YZ -0.00260 0.00791 -0.00110 0.00085 -0.00136 16 2 C 1S 0.00464 -0.00715 -0.00600 -0.00321 0.00760 17 2S -0.00898 0.01883 0.01693 0.00825 -0.01061 18 2PX -0.15280 0.11124 -0.03086 -0.01512 0.06439 19 2PY -0.00848 0.01627 -0.26997 0.06317 0.01228 20 2PZ 0.00376 0.21045 -0.02777 0.04126 -0.04989 21 3S -0.02713 0.04958 0.00458 0.01193 -0.08246 22 3PX -0.08210 0.06699 -0.02647 -0.01011 0.03323 23 3PY 0.00289 0.00701 -0.13436 0.04401 0.02243 24 3PZ 0.00713 0.11142 -0.02323 -0.00286 -0.01926 25 4XX 0.00659 0.00250 -0.00612 0.00783 -0.01451 26 4YY -0.00017 0.00073 0.01200 -0.00201 0.00377 27 4ZZ -0.00371 -0.00669 -0.00848 -0.00561 0.01197 28 4XY -0.00938 0.00668 0.00336 -0.00079 0.00419 29 4XZ -0.00403 0.00619 -0.00162 0.00110 -0.00055 30 4YZ 0.00066 0.01336 0.00240 -0.00168 -0.00092 31 3 C 1S -0.00464 0.00715 -0.00600 -0.00321 -0.00759 32 2S 0.00897 -0.01884 0.01693 0.00825 0.01059 33 2PX 0.15281 -0.11122 -0.03084 -0.01511 -0.06444 34 2PY -0.00851 0.01625 0.26997 -0.06318 0.01229 35 2PZ -0.00376 -0.21045 -0.02780 0.04124 0.04986 36 3S 0.02713 -0.04958 0.00458 0.01193 0.08237 37 3PX 0.08210 -0.06698 -0.02646 -0.01010 -0.03325 38 3PY 0.00287 0.00699 0.13436 -0.04401 0.02245 39 3PZ -0.00713 -0.11142 -0.02324 -0.00287 0.01923 40 4XX -0.00659 -0.00250 -0.00613 0.00782 0.01452 41 4YY 0.00017 -0.00074 0.01200 -0.00201 -0.00377 42 4ZZ 0.00371 0.00669 -0.00848 -0.00560 -0.01197 43 4XY -0.00938 0.00668 -0.00336 0.00079 0.00420 44 4XZ 0.00403 -0.00619 -0.00162 0.00110 0.00056 45 4YZ 0.00066 0.01335 -0.00240 0.00168 -0.00092 46 4 C 1S -0.00833 -0.00157 0.00140 -0.01294 -0.01334 47 2S 0.02231 -0.00064 -0.00835 0.02454 0.02677 48 2PX -0.07211 0.14647 0.06574 0.10773 0.26164 49 2PY 0.02892 -0.02824 -0.19003 0.06200 0.08046 50 2PZ -0.07287 0.21882 -0.01472 -0.07732 -0.14974 51 3S 0.00858 0.04621 0.01566 0.06979 0.05651 52 3PX -0.03467 0.05227 0.02140 0.06686 0.21432 53 3PY 0.00703 0.02671 -0.05530 0.06266 0.03315 54 3PZ -0.03575 0.08818 -0.01113 -0.04910 -0.11548 55 4XX -0.00404 -0.00652 -0.00654 0.00236 0.00661 56 4YY -0.00127 0.00334 0.02105 -0.00185 -0.00182 57 4ZZ 0.00332 0.00152 -0.01063 -0.00495 -0.00610 58 4XY -0.00194 0.00373 -0.00367 0.00536 0.00226 59 4XZ 0.00270 -0.00275 -0.00449 0.01141 0.00599 60 4YZ -0.00260 0.00791 0.00111 -0.00085 -0.00136 61 5 C 1S -0.00563 -0.00159 -0.00440 0.00855 0.00570 62 2S 0.01409 0.01626 0.01510 -0.00724 -0.01367 63 2PX -0.00126 -0.05412 -0.01186 0.26888 0.18926 64 2PY -0.00343 -0.01736 0.21747 0.00211 0.02685 65 2PZ 0.05872 -0.19805 0.01167 -0.08591 -0.03633 66 3S 0.01894 -0.08279 0.00604 -0.06365 0.02569 67 3PX -0.01691 -0.00126 -0.00418 0.17110 0.12799 68 3PY -0.00375 -0.04637 0.07765 0.00612 0.05781 69 3PZ 0.01859 -0.02453 0.01529 -0.04377 -0.05449 70 4XX -0.00035 -0.00214 -0.00235 -0.00031 -0.00260 71 4YY -0.00066 0.00099 0.00965 -0.00104 -0.00290 72 4ZZ 0.00204 -0.00376 -0.00974 0.00653 0.00803 73 4XY -0.00032 0.00446 0.00060 0.00713 -0.01348 74 4XZ 0.00394 -0.00629 -0.00529 -0.00253 -0.00678 75 4YZ -0.00521 0.01618 0.00470 -0.00518 0.00061 76 6 C 1S 0.00563 0.00159 -0.00440 0.00855 -0.00570 77 2S -0.01409 -0.01627 0.01509 -0.00724 0.01367 78 2PX 0.00123 0.05411 -0.01185 0.26889 -0.18944 79 2PY -0.00339 -0.01734 -0.21747 -0.00211 0.02688 80 2PZ -0.05872 0.19806 0.01168 -0.08591 0.03642 81 3S -0.01893 0.08279 0.00605 -0.06365 -0.02570 82 3PX 0.01690 0.00126 -0.00418 0.17111 -0.12814 83 3PY -0.00373 -0.04636 -0.07766 -0.00612 0.05783 84 3PZ -0.01859 0.02453 0.01529 -0.04378 0.05458 85 4XX 0.00035 0.00214 -0.00235 -0.00031 0.00260 86 4YY 0.00066 -0.00100 0.00965 -0.00104 0.00290 87 4ZZ -0.00204 0.00376 -0.00974 0.00653 -0.00803 88 4XY -0.00032 0.00446 -0.00060 -0.00713 -0.01347 89 4XZ -0.00394 0.00629 -0.00529 -0.00253 0.00677 90 4YZ -0.00521 0.01618 -0.00470 0.00518 0.00061 91 7 H 1S 0.01493 -0.02979 0.15642 -0.02272 0.02018 92 2S 0.01822 -0.04248 0.17273 -0.02419 0.04836 93 8 H 1S 0.09803 -0.02593 -0.04327 0.04241 -0.08356 94 2S 0.09493 -0.02514 -0.04673 0.04276 -0.10276 95 9 H 1S -0.09803 0.02595 -0.04330 0.04240 0.08358 96 2S -0.09493 0.02516 -0.04677 0.04276 0.10282 97 10 H 1S -0.01495 0.02976 0.15643 -0.02272 -0.02019 98 2S -0.01824 0.04246 0.17273 -0.02419 -0.04837 99 11 H 1S 0.04501 -0.12969 -0.07678 0.02526 0.02834 100 2S 0.04279 -0.16009 -0.08733 0.02213 0.04489 101 12 H 1S -0.04500 0.12970 -0.07677 0.02526 -0.02833 102 2S -0.04278 0.16011 -0.08731 0.02214 -0.04489 103 13 C 1S -0.02811 -0.00908 0.00005 0.00738 0.00320 104 2S 0.06340 0.02174 0.00184 -0.02132 -0.00198 105 2PX -0.06183 -0.02459 0.05204 0.06479 0.06581 106 2PY 0.01674 0.00568 -0.06286 -0.02472 0.00233 107 2PZ 0.04909 0.01975 -0.03170 -0.02878 -0.08581 108 3S 0.09261 0.02114 0.00418 0.00226 -0.02118 109 3PX -0.07206 -0.04383 0.03753 0.05213 0.05105 110 3PY -0.01196 0.00504 -0.01515 -0.00543 -0.04369 111 3PZ 0.01566 -0.01212 -0.02392 -0.01898 -0.05125 112 4XX -0.00886 -0.00254 0.00148 0.01077 -0.00786 113 4YY -0.00599 -0.00209 0.00265 -0.00081 0.00127 114 4ZZ 0.01154 0.00353 -0.00436 -0.00764 0.00485 115 4XY -0.01009 -0.00335 -0.00113 0.00056 0.00410 116 4XZ 0.00530 0.00188 -0.00245 -0.00767 0.00825 117 4YZ -0.00130 -0.00022 0.00304 0.00174 -0.00643 118 14 C 1S 0.02811 0.00908 0.00006 0.00738 -0.00322 119 2S -0.06340 -0.02174 0.00183 -0.02132 0.00202 120 2PX 0.06183 0.02457 0.05206 0.06479 -0.06605 121 2PY 0.01674 0.00567 0.06286 0.02472 0.00227 122 2PZ -0.04908 -0.01973 -0.03170 -0.02877 0.08603 123 3S -0.09262 -0.02114 0.00415 0.00225 0.02130 124 3PX 0.07206 0.04382 0.03755 0.05214 -0.05122 125 3PY -0.01196 0.00503 0.01515 0.00544 -0.04376 126 3PZ -0.01566 0.01213 -0.02391 -0.01898 0.05139 127 4XX 0.00886 0.00254 0.00148 0.01078 0.00787 128 4YY 0.00599 0.00209 0.00266 -0.00081 -0.00127 129 4ZZ -0.01154 -0.00353 -0.00436 -0.00764 -0.00486 130 4XY -0.01009 -0.00335 0.00113 -0.00056 0.00409 131 4XZ -0.00530 -0.00188 -0.00245 -0.00767 -0.00825 132 4YZ -0.00130 -0.00022 -0.00304 -0.00174 -0.00642 133 15 H 1S 0.03696 0.00887 -0.02567 -0.03206 0.05693 134 2S 0.01607 -0.01068 -0.03065 -0.04242 0.09859 135 16 H 1S -0.03696 -0.00887 -0.02568 -0.03206 -0.05697 136 2S -0.01607 0.01069 -0.03066 -0.04242 -0.09867 137 17 H 1S -0.02904 -0.11871 -0.05357 -0.01890 0.06557 138 2S -0.02121 -0.12422 -0.05988 -0.04917 0.10788 139 18 H 1S 0.02906 0.11872 -0.05353 -0.01890 -0.06559 140 2S 0.02124 0.12422 -0.05984 -0.04916 -0.10790 141 19 C 1S 0.00000 0.00000 0.00621 0.00533 -0.00001 142 2S 0.00000 0.00000 -0.01556 -0.01467 0.00002 143 2PX 0.00001 0.00000 -0.00823 -0.05051 -0.00004 144 2PY 0.10184 0.01906 0.00001 0.00000 -0.03314 145 2PZ -0.00001 -0.00001 0.06962 0.11480 0.00003 146 3S 0.00000 0.00000 -0.01864 -0.01753 0.00002 147 3PX 0.00000 0.00000 0.00534 -0.01871 0.00002 148 3PY 0.00617 -0.00207 0.00000 0.00000 -0.04265 149 3PZ 0.00000 0.00000 0.01477 0.00286 -0.00001 150 4XX 0.00000 0.00000 -0.00655 -0.01595 -0.00001 151 4YY 0.00000 0.00000 0.00247 0.00581 0.00000 152 4ZZ 0.00000 0.00000 0.00533 0.01160 0.00000 153 4XY -0.01950 -0.00617 0.00000 0.00000 -0.00524 154 4XZ 0.00000 0.00000 0.00635 0.01626 0.00001 155 4YZ 0.01355 0.00623 0.00000 0.00000 0.00904 156 20 O 1S 0.01644 0.00225 -0.00291 0.00339 -0.00912 157 2S -0.03498 -0.00670 0.00601 -0.00398 0.02172 158 2PX -0.15367 -0.06795 0.05098 0.14020 -0.09551 159 2PY -0.22680 -0.06382 0.03333 0.02710 -0.02448 160 2PZ 0.26619 0.10466 -0.05281 -0.18919 0.11208 161 3S -0.05340 0.00882 0.01071 -0.03364 0.05324 162 3PX -0.11553 -0.05268 0.03705 0.10660 -0.06920 163 3PY -0.15535 -0.04721 0.02442 0.03022 -0.02286 164 3PZ 0.18578 0.07147 -0.03389 -0.12843 0.09011 165 4XX 0.00406 0.00093 -0.00258 -0.00356 -0.00380 166 4YY 0.01146 0.00267 -0.00179 -0.00220 0.00203 167 4ZZ -0.00766 -0.00327 0.00291 0.00935 0.00004 168 4XY 0.00719 0.00337 -0.00106 -0.00469 0.00351 169 4XZ 0.00203 0.00107 0.00090 -0.00013 0.00308 170 4YZ -0.00739 -0.00312 0.00243 0.00626 -0.00414 171 21 O 1S -0.01645 -0.00225 -0.00292 0.00339 0.00913 172 2S 0.03498 0.00670 0.00601 -0.00398 -0.02173 173 2PX 0.15365 0.06794 0.05100 0.14022 0.09570 174 2PY -0.22682 -0.06382 -0.03336 -0.02712 -0.02447 175 2PZ -0.26617 -0.10464 -0.05285 -0.18923 -0.11234 176 3S 0.05341 -0.00882 0.01072 -0.03364 -0.05326 177 3PX 0.11552 0.05267 0.03706 0.10662 0.06936 178 3PY -0.15537 -0.04721 -0.02444 -0.03024 -0.02284 179 3PZ -0.18577 -0.07145 -0.03393 -0.12846 -0.09032 180 4XX -0.00406 -0.00093 -0.00258 -0.00356 0.00381 181 4YY -0.01146 -0.00267 -0.00179 -0.00220 -0.00203 182 4ZZ 0.00766 0.00327 0.00291 0.00935 -0.00004 183 4XY 0.00719 0.00337 0.00107 0.00469 0.00351 184 4XZ -0.00203 -0.00108 0.00090 -0.00013 -0.00308 185 4YZ -0.00739 -0.00312 -0.00243 -0.00626 -0.00414 186 22 H 1S 0.00001 0.00001 -0.04781 -0.11326 -0.00006 187 2S 0.00001 0.00001 -0.05322 -0.13720 -0.00012 188 23 H 1S 0.00000 -0.00001 0.04453 0.09021 0.00004 189 2S 0.00000 -0.00001 0.05240 0.13790 0.00005 41 42 43 44 45 O V V V V Eigenvalues -- -0.19051 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00526 -0.02783 0.01040 -0.02659 0.00914 2 2S 0.01904 0.04872 -0.04251 0.04839 -0.02014 3 2PX -0.04897 0.29131 -0.02486 -0.03291 -0.17700 4 2PY 0.00444 -0.09086 0.01665 0.08389 0.07809 5 2PZ 0.01308 -0.17755 -0.00088 0.01122 0.12583 6 3S -0.02439 0.21196 0.03637 0.33488 -0.05967 7 3PX -0.02184 0.37342 -0.04537 -0.01896 -0.16828 8 3PY 0.02784 -0.10330 0.00022 0.14689 0.16188 9 3PZ 0.03421 -0.21157 -0.02565 0.06732 0.27872 10 4XX -0.00180 -0.00834 0.00239 -0.00052 0.01077 11 4YY 0.00211 -0.00243 -0.00417 -0.00943 -0.00295 12 4ZZ -0.00324 0.00201 0.00512 0.00484 -0.00555 13 4XY 0.00074 0.00666 0.00009 -0.00460 -0.00761 14 4XZ 0.01064 -0.00181 -0.02051 0.00521 0.01015 15 4YZ -0.00187 -0.00214 0.00100 0.00181 0.00536 16 2 C 1S -0.01252 0.00843 0.01423 -0.05479 -0.02470 17 2S 0.02809 -0.02007 -0.02700 0.07343 0.02681 18 2PX 0.04465 -0.00879 -0.03098 -0.02566 0.01195 19 2PY 0.00139 0.02693 -0.02455 0.06471 0.06937 20 2PZ 0.02157 -0.03615 -0.04196 -0.12764 -0.00595 21 3S 0.08929 -0.04309 -0.14080 0.81080 0.42694 22 3PX 0.00911 -0.01206 -0.00957 -0.07742 -0.03876 23 3PY 0.02201 0.01265 -0.05870 0.21440 0.15346 24 3PZ 0.02239 -0.05435 -0.04670 -0.32513 -0.01133 25 4XX -0.00537 0.01872 0.00160 -0.00644 -0.01586 26 4YY 0.00279 -0.00610 -0.00038 0.00135 0.00291 27 4ZZ 0.00249 -0.01172 0.00114 -0.00734 0.00782 28 4XY 0.00045 0.00090 -0.00141 0.00219 -0.00003 29 4XZ 0.00228 0.00405 -0.00232 0.00375 -0.00002 30 4YZ 0.00074 -0.00588 -0.00174 0.00940 0.00333 31 3 C 1S -0.01253 0.00843 -0.01422 -0.05479 0.02468 32 2S 0.02811 -0.02008 0.02700 0.07343 -0.02678 33 2PX 0.04458 -0.00879 0.03098 -0.02565 -0.01204 34 2PY -0.00137 -0.02693 -0.02456 -0.06469 0.06935 35 2PZ 0.02163 -0.03617 0.04194 -0.12765 0.00597 36 3S 0.08938 -0.04314 0.14077 0.81082 -0.42660 37 3PX 0.00907 -0.01205 0.00958 -0.07737 0.03848 38 3PY -0.02199 -0.01266 -0.05871 -0.21433 0.15333 39 3PZ 0.02240 -0.05437 0.04667 -0.32516 0.01138 40 4XX -0.00535 0.01872 -0.00159 -0.00644 0.01585 41 4YY 0.00279 -0.00610 0.00038 0.00135 -0.00291 42 4ZZ 0.00248 -0.01172 -0.00115 -0.00734 -0.00782 43 4XY -0.00045 -0.00090 -0.00141 -0.00219 -0.00004 44 4XZ 0.00228 0.00405 0.00232 0.00375 0.00002 45 4YZ -0.00074 0.00588 -0.00174 -0.00940 0.00333 46 4 C 1S -0.00528 -0.02783 -0.01041 -0.02659 -0.00913 47 2S 0.01907 0.04870 0.04253 0.04839 0.02012 48 2PX -0.04868 0.29130 0.02497 -0.03290 0.17701 49 2PY -0.00435 0.09086 0.01669 -0.08389 0.07815 50 2PZ 0.01291 -0.17753 0.00082 0.01120 -0.12584 51 3S -0.02432 0.21199 -0.03629 0.33486 0.05955 52 3PX -0.02159 0.37341 0.04552 -0.01895 0.16834 53 3PY -0.02781 0.10332 0.00026 -0.14691 0.16208 54 3PZ 0.03407 -0.21154 0.02556 0.06728 -0.27874 55 4XX -0.00179 -0.00834 -0.00239 -0.00052 -0.01077 56 4YY 0.00211 -0.00244 0.00417 -0.00943 0.00296 57 4ZZ -0.00325 0.00201 -0.00511 0.00484 0.00554 58 4XY -0.00074 -0.00666 0.00009 0.00460 -0.00762 59 4XZ 0.01064 -0.00182 0.02051 0.00521 -0.01015 60 4YZ 0.00187 0.00214 0.00101 -0.00182 0.00537 61 5 C 1S -0.00218 0.00427 0.00497 -0.02227 -0.02042 62 2S 0.00137 -0.01118 -0.00502 0.05015 0.04524 63 2PX 0.15102 -0.16806 0.23521 0.01648 -0.20727 64 2PY 0.02633 -0.03586 0.00129 -0.02030 0.01419 65 2PZ -0.07716 0.06515 -0.11314 0.04496 0.08042 66 3S -0.00286 -0.03433 -0.02701 0.19021 0.19015 67 3PX 0.13443 -0.22132 0.30284 0.07390 -0.33362 68 3PY 0.02424 -0.01853 0.05340 -0.04066 -0.07067 69 3PZ -0.07261 0.08805 -0.15223 0.11425 0.19119 70 4XX 0.00036 -0.00748 -0.00040 -0.00271 -0.00383 71 4YY 0.00005 -0.00489 0.00188 0.00452 -0.00762 72 4ZZ -0.00356 0.01288 0.00099 -0.00463 0.00879 73 4XY 0.00615 -0.01705 -0.01283 0.00414 0.00698 74 4XZ 0.00249 -0.01012 0.00094 -0.00252 -0.00479 75 4YZ -0.00166 0.00152 0.00534 0.00837 -0.00501 76 6 C 1S -0.00219 0.00427 -0.00497 -0.02227 0.02044 77 2S 0.00139 -0.01118 0.00502 0.05014 -0.04527 78 2PX 0.15080 -0.16799 -0.23527 0.01650 0.20721 79 2PY -0.02629 0.03585 0.00129 0.02030 0.01417 80 2PZ -0.07711 0.06512 0.11316 0.04496 -0.08047 81 3S -0.00289 -0.03432 0.02700 0.19018 -0.19043 82 3PX 0.13428 -0.22123 -0.30292 0.07394 0.33353 83 3PY -0.02417 0.01851 0.05340 0.04064 -0.07073 84 3PZ -0.07254 0.08800 0.15226 0.11425 -0.19129 85 4XX 0.00036 -0.00748 0.00040 -0.00271 0.00383 86 4YY 0.00006 -0.00489 -0.00188 0.00452 0.00762 87 4ZZ -0.00357 0.01288 -0.00098 -0.00463 -0.00878 88 4XY -0.00617 0.01706 -0.01283 -0.00414 0.00698 89 4XZ 0.00250 -0.01012 -0.00094 -0.00252 0.00479 90 4YZ 0.00166 -0.00152 0.00534 -0.00837 -0.00501 91 7 H 1S 0.01006 -0.01404 -0.01526 -0.03105 -0.01494 92 2S 0.00753 -0.06145 -0.01899 -0.43940 -0.14694 93 8 H 1S -0.02474 0.05664 0.00839 -0.01520 -0.06048 94 2S -0.07232 0.17612 0.08807 -0.38031 -0.35325 95 9 H 1S -0.02465 0.05664 -0.00837 -0.01520 0.06044 96 2S -0.07221 0.17614 -0.08799 -0.38030 0.35274 97 10 H 1S 0.01004 -0.01405 0.01526 -0.03105 0.01496 98 2S 0.00748 -0.06146 0.01899 -0.43941 0.14721 99 11 H 1S -0.00751 0.01416 0.01209 -0.03186 -0.00847 100 2S 0.00224 0.06323 0.04539 -0.35483 -0.11088 101 12 H 1S -0.00755 0.01416 -0.01208 -0.03185 0.00849 102 2S 0.00218 0.06325 -0.04536 -0.35482 0.11127 103 13 C 1S 0.01540 0.01253 -0.04275 -0.03552 -0.05562 104 2S -0.03324 -0.03733 0.09866 0.06354 0.11711 105 2PX 0.21259 0.14641 -0.24255 -0.04332 -0.03569 106 2PY -0.06649 -0.02704 0.07025 0.09703 0.10483 107 2PZ -0.19739 -0.09826 0.23160 -0.07922 0.06540 108 3S -0.09782 -0.00908 0.17567 0.51315 0.46463 109 3PX 0.16605 0.16574 -0.37681 -0.06516 -0.12664 110 3PY -0.06749 -0.00714 0.21103 0.23041 0.23589 111 3PZ -0.13179 -0.10725 0.15614 -0.15868 -0.12294 112 4XX -0.01090 0.00741 -0.00214 -0.00634 -0.01313 113 4YY -0.00048 -0.00140 -0.00199 0.00073 0.00058 114 4ZZ 0.01341 0.00072 -0.00930 -0.00030 -0.00214 115 4XY -0.01253 -0.01299 -0.01124 0.00282 0.00085 116 4XZ 0.00001 -0.01007 -0.00280 -0.00198 -0.00468 117 4YZ 0.01078 0.01229 0.01049 0.00173 -0.00008 118 14 C 1S 0.01540 0.01252 0.04276 -0.03551 0.05562 119 2S -0.03325 -0.03730 -0.09868 0.06351 -0.11710 120 2PX 0.21252 0.14631 0.24261 -0.04330 0.03571 121 2PY 0.06649 0.02701 0.07026 -0.09702 0.10483 122 2PZ -0.19728 -0.09816 -0.23162 -0.07924 -0.06534 123 3S -0.09782 -0.00905 -0.17571 0.51313 -0.46460 124 3PX 0.16600 0.16561 0.37688 -0.06512 0.12679 125 3PY 0.06744 0.00707 0.21103 -0.23034 0.23585 126 3PZ -0.13172 -0.10719 -0.15616 -0.15867 0.12307 127 4XX -0.01089 0.00741 0.00214 -0.00634 0.01313 128 4YY -0.00048 -0.00140 0.00199 0.00073 -0.00058 129 4ZZ 0.01340 0.00072 0.00930 -0.00030 0.00215 130 4XY 0.01253 0.01300 -0.01124 -0.00282 0.00085 131 4XZ 0.00000 -0.01008 0.00279 -0.00198 0.00468 132 4YZ -0.01079 -0.01229 0.01049 -0.00173 -0.00007 133 15 H 1S 0.02334 -0.03617 -0.06705 -0.00914 -0.03292 134 2S 0.06036 -0.08349 -0.30329 -0.61204 -0.55389 135 16 H 1S 0.02328 -0.03620 0.06705 -0.00914 0.03294 136 2S 0.06025 -0.08360 0.30329 -0.61193 0.55404 137 17 H 1S 0.00772 -0.02715 0.00748 -0.03821 0.02885 138 2S -0.00159 -0.12741 0.03823 -0.80720 -0.15986 139 18 H 1S 0.00765 -0.02715 -0.00749 -0.03821 -0.02884 140 2S -0.00171 -0.12742 -0.03828 -0.80719 0.15982 141 19 C 1S 0.01259 0.00370 0.00000 -0.02421 0.00001 142 2S -0.03915 -0.00989 0.00000 0.04997 -0.00002 143 2PX 0.06704 -0.00599 0.00000 -0.00154 -0.00003 144 2PY -0.00002 -0.00002 0.11140 0.00001 0.23891 145 2PZ -0.05253 0.01233 0.00000 0.01881 -0.00003 146 3S -0.04482 -0.01619 0.00000 0.26761 -0.00021 147 3PX -0.03405 -0.01226 0.00001 0.04388 -0.00011 148 3PY -0.00002 -0.00003 0.17661 0.00003 0.61377 149 3PZ 0.02465 -0.01996 -0.00001 0.07391 -0.00008 150 4XX 0.01673 0.00258 0.00000 -0.00503 0.00000 151 4YY -0.00644 -0.00085 0.00000 -0.00201 0.00000 152 4ZZ -0.00611 0.00134 0.00000 -0.00246 0.00000 153 4XY 0.00000 0.00000 0.01134 0.00000 0.01855 154 4XZ -0.01481 -0.00080 0.00000 -0.00336 0.00000 155 4YZ 0.00001 0.00000 -0.00442 0.00000 0.00614 156 20 O 1S -0.00443 0.00330 0.01724 0.00686 0.04751 157 2S 0.00537 -0.00138 -0.03496 -0.00026 -0.08543 158 2PX -0.15726 -0.03348 0.06700 0.00118 -0.01754 159 2PY 0.01653 0.00729 0.04075 0.00029 0.07657 160 2PZ 0.22774 0.08493 -0.07227 0.02206 -0.01645 161 3S 0.01805 -0.05571 -0.11880 -0.09212 -0.47769 162 3PX -0.13754 -0.02801 0.04518 0.01874 -0.09595 163 3PY 0.02174 0.02277 0.03193 -0.02891 0.13531 164 3PZ 0.18738 0.09192 -0.10365 0.03327 -0.01809 165 4XX -0.00402 -0.00161 0.01856 0.00836 0.02608 166 4YY -0.00253 0.00198 0.00010 0.00586 0.00079 167 4ZZ -0.00013 0.00502 -0.00519 0.00616 0.01172 168 4XY 0.00711 -0.00057 -0.00178 -0.00426 0.00240 169 4XZ -0.00123 0.00053 0.00292 0.00252 0.00577 170 4YZ -0.00379 0.00122 0.00134 -0.00270 -0.00049 171 21 O 1S -0.00442 0.00331 -0.01724 0.00685 -0.04749 172 2S 0.00535 -0.00139 0.03495 -0.00025 0.08540 173 2PX -0.15715 -0.03346 -0.06700 0.00118 0.01761 174 2PY -0.01654 -0.00730 0.04075 -0.00028 0.07655 175 2PZ 0.22760 0.08490 0.07229 0.02207 0.01648 176 3S 0.01799 -0.05573 0.11877 -0.09206 0.47747 177 3PX -0.13747 -0.02799 -0.04518 0.01874 0.09606 178 3PY -0.02175 -0.02277 0.03193 0.02892 0.13524 179 3PZ 0.18727 0.09187 0.10368 0.03328 0.01815 180 4XX -0.00401 -0.00161 -0.01856 0.00835 -0.02608 181 4YY -0.00254 0.00198 -0.00010 0.00586 -0.00079 182 4ZZ -0.00013 0.00502 0.00519 0.00616 -0.01172 183 4XY -0.00710 0.00057 -0.00178 0.00426 0.00240 184 4XZ -0.00123 0.00053 -0.00292 0.00252 -0.00578 185 4YZ 0.00379 -0.00122 0.00134 0.00270 -0.00049 186 22 H 1S 0.10158 0.00930 0.00000 -0.00454 0.00000 187 2S 0.20299 0.04200 -0.00001 -0.11455 0.00015 188 23 H 1S -0.06863 -0.00371 0.00000 -0.01650 0.00000 189 2S -0.08059 -0.00150 0.00000 -0.25713 0.00019 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11965 0.13058 0.13383 0.14566 1 1 C 1S 0.00073 0.01269 0.02935 -0.03312 0.00925 2 2S -0.00706 -0.02566 -0.04279 0.04901 -0.01060 3 2PX 0.00274 -0.05734 -0.02778 0.10627 0.09215 4 2PY 0.03239 -0.05323 -0.09086 0.11850 -0.12977 5 2PZ 0.02941 0.00669 0.00143 -0.06323 -0.06821 6 3S 0.03740 -0.13482 -0.42118 0.60982 -0.21391 7 3PX -0.10418 -0.09740 -0.04142 0.20857 0.16326 8 3PY 0.12202 -0.17186 -0.28540 0.36154 -0.41644 9 3PZ 0.08981 0.14251 0.09926 0.05626 -0.06597 10 4XX -0.00616 -0.00254 -0.00028 -0.01177 -0.00480 11 4YY 0.00152 0.00836 0.01058 0.00097 0.00370 12 4ZZ 0.00385 -0.00194 -0.00336 0.00412 0.00137 13 4XY -0.00611 -0.00277 -0.00005 0.00301 0.01106 14 4XZ -0.00073 -0.00458 -0.00074 0.00075 -0.00220 15 4YZ 0.00886 -0.00204 -0.00200 0.00260 -0.00308 16 2 C 1S 0.03719 -0.00444 -0.00012 -0.05304 -0.02584 17 2S -0.04921 -0.01089 -0.00892 0.03704 0.04194 18 2PX 0.17728 0.00089 0.01685 -0.01346 0.01034 19 2PY -0.03662 0.02100 0.01264 0.02199 -0.05923 20 2PZ -0.04590 -0.09441 -0.03331 -0.12574 -0.01912 21 3S -0.60863 0.20196 0.10605 1.06632 0.28329 22 3PX 0.50175 0.04398 0.02173 -0.03302 -0.03868 23 3PY -0.19702 0.09719 0.09897 -0.15691 -0.09415 24 3PZ -0.14728 -0.25349 -0.09434 -0.36942 -0.11232 25 4XX 0.01384 -0.00186 -0.00191 0.00088 0.00497 26 4YY -0.00151 -0.00272 -0.00097 -0.00549 -0.01002 27 4ZZ -0.00321 0.00171 0.00367 -0.00710 -0.00089 28 4XY -0.01042 -0.00389 -0.00526 0.00117 0.00028 29 4XZ -0.00729 0.00488 0.00346 0.00107 0.00276 30 4YZ 0.00676 0.00113 -0.00426 -0.00406 -0.00401 31 3 C 1S 0.03720 -0.00445 -0.00012 0.05304 0.02585 32 2S -0.04923 -0.01088 -0.00892 -0.03704 -0.04196 33 2PX 0.17727 0.00090 0.01686 0.01342 -0.01044 34 2PY 0.03669 -0.02101 -0.01263 0.02197 -0.05923 35 2PZ -0.04587 -0.09443 -0.03333 0.12573 0.01918 36 3S -0.60889 0.20222 0.10611 -1.06616 -0.28333 37 3PX 0.50181 0.04403 0.02177 0.03294 0.03845 38 3PY 0.19721 -0.09718 -0.09894 -0.15701 -0.09412 39 3PZ -0.14713 -0.25354 -0.09438 0.36940 0.11249 40 4XX 0.01385 -0.00187 -0.00191 -0.00088 -0.00497 41 4YY -0.00151 -0.00271 -0.00097 0.00549 0.01001 42 4ZZ -0.00322 0.00171 0.00367 0.00710 0.00089 43 4XY 0.01042 0.00389 0.00526 0.00117 0.00027 44 4XZ -0.00729 0.00488 0.00346 -0.00107 -0.00276 45 4YZ -0.00676 -0.00113 0.00426 -0.00406 -0.00401 46 4 C 1S 0.00073 0.01269 0.02935 0.03312 -0.00926 47 2S -0.00705 -0.02566 -0.04279 -0.04901 0.01063 48 2PX 0.00283 -0.05739 -0.02777 -0.10628 -0.09216 49 2PY -0.03234 0.05320 0.09087 0.11850 -0.12979 50 2PZ 0.02934 0.00673 0.00143 0.06323 0.06819 51 3S 0.03736 -0.13482 -0.42121 -0.60982 0.21415 52 3PX -0.10410 -0.09745 -0.04142 -0.20854 -0.16322 53 3PY -0.12195 0.17177 0.28542 0.36158 -0.41654 54 3PZ 0.08965 0.14262 0.09929 -0.05621 0.06593 55 4XX -0.00616 -0.00254 -0.00028 0.01177 0.00480 56 4YY 0.00152 0.00836 0.01058 -0.00097 -0.00369 57 4ZZ 0.00385 -0.00194 -0.00336 -0.00412 -0.00137 58 4XY 0.00610 0.00278 0.00005 0.00301 0.01106 59 4XZ -0.00073 -0.00457 -0.00074 -0.00075 0.00220 60 4YZ -0.00885 0.00204 0.00200 0.00261 -0.00308 61 5 C 1S -0.01383 0.03205 0.02476 0.00696 -0.00054 62 2S 0.02304 -0.05366 -0.02325 -0.00432 -0.01583 63 2PX 0.05339 -0.07395 -0.01663 0.10052 0.15144 64 2PY -0.00398 0.07116 0.06044 0.03909 -0.03835 65 2PZ 0.02446 -0.10529 -0.09649 -0.08512 -0.01521 66 3S 0.16827 -0.61250 -0.45503 -0.15570 0.26806 67 3PX 0.08509 -0.08282 -0.08804 0.10827 0.25753 68 3PY -0.04186 0.22517 0.11322 -0.09487 0.05013 69 3PZ 0.04910 -0.22023 -0.18104 -0.22156 -0.04476 70 4XX -0.00472 0.00251 0.00057 0.00572 -0.00037 71 4YY 0.00298 -0.00255 0.00086 -0.00495 0.00778 72 4ZZ -0.00339 0.00061 0.00590 0.00181 -0.00591 73 4XY 0.00455 -0.00162 -0.00314 -0.00428 -0.00404 74 4XZ 0.00051 0.00226 0.00385 0.00438 0.00349 75 4YZ 0.00342 -0.00883 -0.01199 0.00337 0.00295 76 6 C 1S -0.01383 0.03205 0.02476 -0.00696 0.00055 77 2S 0.02302 -0.05364 -0.02325 0.00432 0.01582 78 2PX 0.05349 -0.07402 -0.01661 -0.10054 -0.15144 79 2PY 0.00399 -0.07116 -0.06043 0.03908 -0.03837 80 2PZ 0.02442 -0.10527 -0.09650 0.08511 0.01520 81 3S 0.16815 -0.61244 -0.45499 0.15560 -0.26827 82 3PX 0.08526 -0.08292 -0.08801 -0.10829 -0.25755 83 3PY 0.04183 -0.22514 -0.11320 -0.09492 0.05002 84 3PZ 0.04904 -0.22021 -0.18103 0.22155 0.04472 85 4XX -0.00471 0.00251 0.00057 -0.00572 0.00037 86 4YY 0.00299 -0.00255 0.00086 0.00495 -0.00778 87 4ZZ -0.00339 0.00061 0.00590 -0.00180 0.00591 88 4XY -0.00455 0.00162 0.00314 -0.00428 -0.00404 89 4XZ 0.00051 0.00226 0.00385 -0.00438 -0.00349 90 4YZ -0.00342 0.00883 0.01199 0.00337 0.00295 91 7 H 1S 0.00516 0.02756 0.03575 0.00928 0.03400 92 2S -0.10595 0.34523 0.59691 -0.69720 0.59354 93 8 H 1S 0.07120 0.00060 -0.00345 0.00931 0.01436 94 2S 1.01675 0.05273 0.03068 -0.22173 -0.01441 95 9 H 1S 0.07123 0.00059 -0.00345 -0.00932 -0.01439 96 2S 1.01699 0.05262 0.03071 0.22159 0.01403 97 10 H 1S 0.00517 0.02756 0.03575 -0.00928 -0.03399 98 2S -0.10584 0.34514 0.59696 0.69722 -0.59373 99 11 H 1S -0.01648 0.02475 0.05261 0.01456 0.00739 100 2S -0.24880 0.75328 0.57838 0.20843 -0.19643 101 12 H 1S -0.01648 0.02475 0.05261 -0.01456 -0.00738 102 2S -0.24878 0.75327 0.57834 -0.20835 0.19664 103 13 C 1S 0.01700 -0.01314 -0.02092 -0.03532 0.01292 104 2S -0.05185 -0.00333 0.05866 0.04737 -0.00552 105 2PX -0.07319 -0.07870 0.02213 0.07290 0.23353 106 2PY 0.01142 0.06188 0.03949 0.01372 0.04605 107 2PZ -0.13402 -0.06390 -0.05428 -0.17415 -0.03257 108 3S -0.07519 0.37130 0.28544 0.59072 -0.34582 109 3PX -0.28635 -0.09075 -0.03609 -0.03184 0.45470 110 3PY -0.05790 0.19979 0.14693 0.06461 0.27749 111 3PZ -0.28781 -0.14013 -0.10158 -0.54842 0.03769 112 4XX 0.00935 0.00469 -0.00385 -0.00530 0.00113 113 4YY -0.01160 -0.00397 0.00450 -0.00683 0.00836 114 4ZZ -0.00143 -0.00129 -0.00116 0.00195 0.00141 115 4XY 0.01160 0.00848 0.00101 0.00189 0.01042 116 4XZ 0.01183 0.00135 -0.00166 -0.00686 -0.00627 117 4YZ 0.01586 0.00298 0.00351 -0.00923 0.00110 118 14 C 1S 0.01703 -0.01316 -0.02092 0.03532 -0.01292 119 2S -0.05192 -0.00330 0.05865 -0.04738 0.00552 120 2PX -0.07318 -0.07870 0.02215 -0.07294 -0.23361 121 2PY -0.01136 -0.06192 -0.03950 0.01373 0.04604 122 2PZ -0.13406 -0.06389 -0.05428 0.17415 0.03247 123 3S -0.07543 0.37147 0.28540 -0.59077 0.34583 124 3PX -0.28627 -0.09075 -0.03605 0.03177 -0.45491 125 3PY 0.05801 -0.19986 -0.14695 0.06465 0.27750 126 3PZ -0.28774 -0.14018 -0.10156 0.54840 -0.03795 127 4XX 0.00935 0.00469 -0.00385 0.00530 -0.00113 128 4YY -0.01160 -0.00397 0.00450 0.00683 -0.00837 129 4ZZ -0.00143 -0.00129 -0.00116 -0.00195 -0.00141 130 4XY -0.01160 -0.00848 -0.00101 0.00189 0.01042 131 4XZ 0.01184 0.00135 -0.00166 0.00687 0.00628 132 4YZ -0.01586 -0.00298 -0.00351 -0.00923 0.00109 133 15 H 1S -0.03778 -0.02221 -0.01708 -0.00600 -0.02944 134 2S -0.34363 -0.46925 -0.37526 -0.74627 0.07277 135 16 H 1S -0.03776 -0.02222 -0.01708 0.00599 0.02940 136 2S -0.34333 -0.46941 -0.37522 0.74628 -0.07311 137 17 H 1S -0.03525 -0.01135 0.00885 -0.01977 -0.00598 138 2S -0.07442 -0.38622 -0.13298 -0.74434 -0.17885 139 18 H 1S -0.03527 -0.01134 0.00885 0.01977 0.00601 140 2S -0.07425 -0.38635 -0.13304 0.74428 0.17922 141 19 C 1S -0.00316 0.05429 -0.10122 0.00000 0.00000 142 2S 0.00896 -0.08100 0.16326 0.00000 0.00001 143 2PX 0.02712 -0.21283 0.19165 -0.00001 0.00002 144 2PY 0.00007 -0.00004 -0.00001 -0.06776 0.30597 145 2PZ 0.00873 -0.11633 0.03258 0.00000 -0.00004 146 3S 0.06209 -0.97864 1.52587 -0.00002 0.00007 147 3PX 0.06524 -0.63860 0.48894 -0.00002 0.00005 148 3PY 0.00019 -0.00012 -0.00003 -0.13607 0.81918 149 3PZ 0.00331 -0.33988 0.10242 -0.00001 -0.00012 150 4XX 0.00533 0.00214 -0.00665 0.00000 0.00000 151 4YY -0.00963 -0.00043 -0.00381 0.00000 0.00000 152 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00000 153 4XY 0.00001 0.00000 0.00000 -0.00362 0.01786 154 4XZ 0.00215 -0.00488 0.00183 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00547 0.01540 156 20 O 1S -0.03292 0.00747 0.00927 -0.00799 0.05794 157 2S 0.05655 -0.01013 0.00260 0.00240 -0.07429 158 2PX -0.12575 -0.01544 -0.02866 0.00983 -0.13118 159 2PY -0.04959 0.00425 0.01263 0.00672 0.06193 160 2PZ -0.06870 -0.01379 0.01909 0.07478 0.03516 161 3S 0.38807 -0.12517 -0.13517 0.15726 -0.76431 162 3PX -0.19662 0.02360 -0.07918 -0.00794 -0.18154 163 3PY -0.11229 0.04957 0.01412 -0.04132 0.18700 164 3PZ -0.12239 0.03476 0.01694 0.09065 0.05684 165 4XX -0.01110 -0.00458 0.01304 -0.00730 0.02296 166 4YY -0.00518 -0.00070 0.00834 -0.00478 0.01415 167 4ZZ -0.00699 0.00599 0.00611 0.00120 0.02700 168 4XY 0.00013 -0.00287 -0.00520 0.00271 0.00141 169 4XZ 0.00288 -0.00842 0.00777 0.00385 0.00706 170 4YZ 0.00217 -0.00109 0.00023 0.00053 -0.00258 171 21 O 1S -0.03294 0.00749 0.00927 0.00798 -0.05796 172 2S 0.05660 -0.01016 0.00259 -0.00239 0.07432 173 2PX -0.12573 -0.01546 -0.02867 -0.00985 0.13110 174 2PY 0.04964 -0.00427 -0.01263 0.00672 0.06196 175 2PZ -0.06870 -0.01379 0.01909 -0.07480 -0.03520 176 3S 0.38834 -0.12535 -0.13522 -0.15720 0.76455 177 3PX -0.19655 0.02356 -0.07920 0.00791 0.18139 178 3PY 0.11237 -0.04962 -0.01414 -0.04131 0.18707 179 3PZ -0.12238 0.03476 0.01694 -0.09067 -0.05690 180 4XX -0.01111 -0.00457 0.01304 0.00730 -0.02296 181 4YY -0.00518 -0.00070 0.00834 0.00478 -0.01415 182 4ZZ -0.00700 0.00600 0.00611 -0.00120 -0.02701 183 4XY -0.00013 0.00287 0.00520 0.00271 0.00141 184 4XZ 0.00288 -0.00842 0.00777 -0.00385 -0.00706 185 4YZ -0.00217 0.00110 -0.00023 0.00053 -0.00258 186 22 H 1S 0.01689 0.04024 -0.03994 0.00000 0.00000 187 2S -0.05523 0.79026 -1.13741 0.00002 -0.00015 188 23 H 1S 0.02150 0.03791 -0.05356 0.00000 0.00001 189 2S -0.02179 1.01281 -0.97430 0.00003 0.00008 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17165 0.17519 0.18002 1 1 C 1S 0.03875 0.02865 0.04002 -0.07662 -0.01474 2 2S -0.06679 -0.02470 -0.04722 0.08637 0.03574 3 2PX -0.03498 -0.03410 0.03606 -0.11284 -0.00567 4 2PY -0.03052 -0.14312 -0.00832 0.06736 0.00100 5 2PZ 0.03282 0.05727 0.03557 -0.03707 -0.02024 6 3S -0.55911 -0.61078 -0.69962 1.35357 0.17835 7 3PX -0.14144 -0.00654 0.14187 -0.28897 -0.01977 8 3PY -0.20854 -0.38635 0.01395 0.23084 0.04152 9 3PZ 0.02797 0.27394 0.09433 -0.10215 -0.03393 10 4XX 0.00244 0.00113 0.00289 -0.00416 -0.01037 11 4YY -0.00340 0.00825 -0.00323 -0.00280 0.00551 12 4ZZ 0.00726 -0.00250 0.00817 -0.00838 0.00292 13 4XY -0.00531 0.00537 -0.00067 -0.00396 -0.00650 14 4XZ 0.00003 -0.00373 0.00168 -0.00431 0.00254 15 4YZ 0.00441 0.00873 0.00159 -0.00135 -0.00440 16 2 C 1S -0.01075 -0.05990 -0.03672 0.05105 -0.02088 17 2S 0.02908 0.06975 0.04086 -0.04434 0.02060 18 2PX 0.16777 -0.00200 0.04067 0.02758 -0.05111 19 2PY -0.01195 -0.10930 0.04022 -0.07658 0.03209 20 2PZ -0.10792 -0.02451 -0.01913 -0.08719 -0.11747 21 3S 0.06469 0.95839 0.64155 -0.93545 0.43668 22 3PX 0.38117 0.03166 0.19216 -0.05704 -0.02930 23 3PY 0.08437 -0.26313 0.22588 -0.37286 0.11605 24 3PZ -0.28518 -0.12401 0.02761 -0.31552 -0.33892 25 4XX -0.00287 0.00092 -0.00004 0.00075 0.00760 26 4YY 0.00658 -0.01881 0.00260 -0.00026 -0.00021 27 4ZZ -0.00428 0.00748 -0.00906 0.01054 -0.01175 28 4XY -0.00818 -0.00199 -0.00510 0.00843 0.00144 29 4XZ -0.00306 0.00184 -0.00617 0.00952 0.00331 30 4YZ 0.00235 -0.00192 -0.00155 0.01453 0.00899 31 3 C 1S -0.01074 0.05986 -0.03674 0.05108 -0.02088 32 2S 0.02905 -0.06970 0.04090 -0.04437 0.02060 33 2PX 0.16777 0.00204 0.04067 0.02758 -0.05109 34 2PY 0.01193 -0.10936 -0.04017 0.07656 -0.03207 35 2PZ -0.10790 0.02449 -0.01915 -0.08716 -0.11748 36 3S 0.06451 -0.95761 0.64200 -0.93604 0.43663 37 3PX 0.38123 -0.03147 0.19218 -0.05707 -0.02923 38 3PY -0.08441 -0.26344 -0.22579 0.37278 -0.11603 39 3PZ -0.28510 0.12403 0.02755 -0.31541 -0.33893 40 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00761 41 4YY 0.00659 0.01881 0.00260 -0.00025 -0.00021 42 4ZZ -0.00428 -0.00749 -0.00905 0.01054 -0.01175 43 4XY 0.00818 -0.00199 0.00510 -0.00844 -0.00144 44 4XZ -0.00306 -0.00185 -0.00617 0.00951 0.00331 45 4YZ -0.00235 -0.00191 0.00155 -0.01453 -0.00899 46 4 C 1S 0.03876 -0.02860 0.04004 -0.07663 -0.01474 47 2S -0.06679 0.02463 -0.04723 0.08638 0.03575 48 2PX -0.03506 0.03416 0.03604 -0.11283 -0.00568 49 2PY 0.03047 -0.14308 0.00839 -0.06740 -0.00098 50 2PZ 0.03287 -0.05724 0.03560 -0.03710 -0.02023 51 3S -0.55913 0.60985 -0.69997 1.35383 0.17827 52 3PX -0.14159 0.00673 0.14184 -0.28900 -0.01978 53 3PY 0.20839 -0.38624 -0.01373 -0.23094 -0.04148 54 3PZ 0.02803 -0.27388 0.09449 -0.10235 -0.03391 55 4XX 0.00245 -0.00113 0.00289 -0.00416 -0.01038 56 4YY -0.00340 -0.00825 -0.00323 -0.00280 0.00551 57 4ZZ 0.00726 0.00252 0.00817 -0.00838 0.00292 58 4XY 0.00532 0.00537 0.00067 0.00396 0.00650 59 4XZ 0.00004 0.00374 0.00168 -0.00431 0.00254 60 4YZ -0.00441 0.00873 -0.00160 0.00136 0.00440 61 5 C 1S -0.01638 -0.04666 -0.02158 0.03047 0.01229 62 2S 0.01240 0.06375 0.03358 -0.05121 0.02413 63 2PX 0.00410 0.02739 -0.01577 0.00055 -0.03377 64 2PY -0.03525 -0.05580 -0.03160 0.05937 0.03638 65 2PZ 0.00910 0.08513 0.00796 -0.01684 -0.08870 66 3S 0.32958 0.90892 0.32066 -0.52058 -0.33666 67 3PX 0.03716 0.13778 -0.00774 0.02157 -0.08921 68 3PY -0.18544 -0.00783 -0.13066 0.27145 0.13033 69 3PZ 0.03137 0.32730 -0.01893 -0.02328 -0.14673 70 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 71 4YY 0.00076 0.00016 0.00344 -0.00457 0.00515 72 4ZZ -0.00532 -0.00328 -0.00519 0.00216 0.00789 73 4XY 0.00299 -0.00103 -0.00292 0.00876 -0.00001 74 4XZ -0.00500 -0.00127 -0.00381 0.00320 0.00111 75 4YZ -0.00219 -0.00103 0.00155 0.00329 -0.00656 76 6 C 1S -0.01638 0.04663 -0.02161 0.03049 0.01229 77 2S 0.01240 -0.06371 0.03361 -0.05124 0.02414 78 2PX 0.00401 -0.02740 -0.01576 0.00054 -0.03377 79 2PY 0.03524 -0.05576 0.03162 -0.05938 -0.03637 80 2PZ 0.00913 -0.08514 0.00801 -0.01689 -0.08868 81 3S 0.32948 -0.90857 0.32110 -0.52101 -0.33659 82 3PX 0.03701 -0.13781 -0.00769 0.02152 -0.08921 83 3PY 0.18547 -0.00764 0.13066 -0.27145 -0.13029 84 3PZ 0.03145 -0.32732 -0.01876 -0.02345 -0.14669 85 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 86 4YY 0.00075 -0.00015 0.00344 -0.00457 0.00515 87 4ZZ -0.00531 0.00328 -0.00519 0.00216 0.00789 88 4XY -0.00299 -0.00103 0.00292 -0.00876 0.00001 89 4XZ -0.00500 0.00126 -0.00381 0.00320 0.00111 90 4YZ 0.00219 -0.00103 -0.00155 -0.00329 0.00656 91 7 H 1S -0.00680 0.05585 -0.00745 -0.03197 0.01184 92 2S 0.46508 0.83296 0.25497 -0.79438 -0.11451 93 8 H 1S 0.02813 -0.00541 0.02547 -0.01993 0.02741 94 2S 0.59846 -0.20466 -0.04642 0.47490 -0.12259 95 9 H 1S 0.02812 0.00544 0.02546 -0.01994 0.02741 96 2S 0.59844 0.20452 -0.04655 0.47501 -0.12256 97 10 H 1S -0.00682 -0.05584 -0.00742 -0.03199 0.01184 98 2S 0.46490 -0.83248 0.25542 -0.79466 -0.11442 99 11 H 1S -0.01827 -0.02216 -0.02947 0.00963 0.03452 100 2S -0.27521 -0.76896 -0.23378 0.42959 0.44770 101 12 H 1S -0.01828 0.02214 -0.02948 0.00964 0.03451 102 2S -0.27516 0.76871 -0.23414 0.42992 0.44760 103 13 C 1S -0.02119 -0.02739 0.02071 -0.01734 0.04300 104 2S 0.02513 0.04253 -0.03564 0.03960 -0.05435 105 2PX 0.12087 -0.09871 -0.00901 0.09305 -0.01688 106 2PY 0.00867 -0.01005 -0.05540 0.04552 -0.10253 107 2PZ 0.16111 -0.05954 0.03312 0.09167 0.04327 108 3S 0.21081 0.33497 -0.28800 0.16573 -0.81955 109 3PX 0.35953 -0.27936 -0.01143 0.20662 -0.05427 110 3PY 0.10547 0.11297 -0.09442 0.06281 -0.41611 111 3PZ 0.38976 -0.26560 0.08975 0.18686 0.11573 112 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 113 4YY 0.00762 -0.01122 0.00107 0.00394 -0.00580 114 4ZZ -0.00235 -0.00077 0.00287 0.00046 0.00628 115 4XY -0.00771 -0.00446 -0.00420 -0.01254 0.00309 116 4XZ -0.01025 0.00107 0.00208 -0.00986 0.01423 117 4YZ -0.02215 -0.00517 0.00049 -0.01222 -0.00690 118 14 C 1S -0.02121 0.02741 0.02069 -0.01733 0.04298 119 2S 0.02515 -0.04257 -0.03560 0.03959 -0.05431 120 2PX 0.12071 0.09867 -0.00908 0.09308 -0.01690 121 2PY -0.00864 -0.00999 0.05540 -0.04552 0.10253 122 2PZ 0.16116 0.05955 0.03308 0.09170 0.04322 123 3S 0.21104 -0.33532 -0.28776 0.16564 -0.81923 124 3PX 0.35920 0.27928 -0.01164 0.20675 -0.05440 125 3PY -0.10529 0.11311 0.09433 -0.06272 0.41607 126 3PZ 0.38979 0.26562 0.08957 0.18701 0.11555 127 4XX -0.00626 0.00131 0.00262 -0.00338 0.00194 128 4YY 0.00762 0.01122 0.00107 0.00394 -0.00580 129 4ZZ -0.00235 0.00077 0.00287 0.00046 0.00628 130 4XY 0.00772 -0.00446 0.00421 0.01254 -0.00308 131 4XZ -0.01025 -0.00107 0.00208 -0.00986 0.01423 132 4YZ 0.02215 -0.00518 -0.00049 0.01222 0.00690 133 15 H 1S 0.04301 -0.00060 0.02147 0.03363 0.07034 134 2S 0.40017 -0.48683 0.35903 0.12535 0.82447 135 16 H 1S 0.04303 0.00062 0.02147 0.03363 0.07033 136 2S 0.40015 0.48712 0.35867 0.12557 0.82410 137 17 H 1S -0.02561 0.01223 -0.01915 -0.01214 -0.06973 138 2S -0.58096 -0.31330 -0.39239 0.08104 -0.69659 139 18 H 1S -0.02561 -0.01225 -0.01915 -0.01213 -0.06973 140 2S -0.58088 0.31289 -0.39254 0.08128 -0.69656 141 19 C 1S 0.00448 0.00000 -0.00742 -0.00629 0.07047 142 2S -0.01556 0.00000 0.00242 -0.00617 -0.10514 143 2PX -0.07331 0.00002 0.12438 0.12098 0.19815 144 2PY 0.00010 -0.17782 0.00004 -0.00003 0.00003 145 2PZ 0.13021 -0.00005 -0.41337 -0.16516 0.12589 146 3S -0.06048 -0.00004 0.09719 0.12777 -0.79487 147 3PX -0.17876 0.00007 0.28646 0.24425 0.66021 148 3PY 0.00027 -0.51168 0.00010 -0.00011 0.00007 149 3PZ 0.35647 -0.00014 -1.09150 -0.39705 0.46942 150 4XX -0.00247 0.00000 -0.00340 -0.00690 0.01578 151 4YY 0.00944 0.00000 -0.00477 0.00670 0.00933 152 4ZZ -0.00309 0.00000 0.00819 -0.00366 -0.01766 153 4XY 0.00001 -0.01323 0.00000 0.00000 0.00000 154 4XZ -0.00537 0.00000 0.00770 0.00050 0.01197 155 4YZ 0.00000 -0.00807 0.00000 0.00000 0.00000 156 20 O 1S 0.04131 -0.02955 0.00054 0.02126 -0.06015 157 2S -0.06299 0.02367 -0.00534 -0.03267 0.07902 158 2PX 0.14663 0.09033 -0.05075 0.07114 0.00157 159 2PY 0.05489 -0.04949 0.02092 0.03335 -0.15640 160 2PZ 0.06710 0.00663 0.04665 0.10610 -0.04966 161 3S -0.52642 0.45463 -0.01359 -0.27114 0.82256 162 3PX 0.28351 0.11351 -0.10733 0.12241 -0.00577 163 3PY 0.13716 -0.13200 0.05286 0.05419 -0.33446 164 3PZ 0.11170 0.02679 0.11822 0.18253 -0.11772 165 4XX 0.01230 -0.01949 -0.00114 0.01186 -0.02083 166 4YY 0.00955 -0.01027 0.00076 0.00215 -0.01447 167 4ZZ 0.01411 -0.01685 -0.00634 0.00637 -0.02862 168 4XY 0.00208 -0.00138 -0.00254 0.00072 0.01102 169 4XZ -0.00268 -0.00320 -0.00602 0.00125 0.00633 170 4YZ -0.00644 0.00312 0.00907 0.00285 0.00411 171 21 O 1S 0.04127 0.02954 0.00052 0.02127 -0.06015 172 2S -0.06294 -0.02366 -0.00533 -0.03267 0.07902 173 2PX 0.14672 -0.09038 -0.05069 0.07111 0.00160 174 2PY -0.05485 -0.04947 -0.02089 -0.03337 0.15640 175 2PZ 0.06708 -0.00665 0.04666 0.10610 -0.04965 176 3S -0.52594 -0.45443 -0.01332 -0.27132 0.82267 177 3PX 0.28363 -0.11360 -0.10726 0.12238 -0.00573 178 3PY -0.13705 -0.13197 -0.05277 -0.05424 0.33449 179 3PZ 0.11166 -0.02681 0.11824 0.18253 -0.11772 180 4XX 0.01228 0.01949 -0.00115 0.01187 -0.02084 181 4YY 0.00954 0.01027 0.00075 0.00215 -0.01447 182 4ZZ 0.01409 0.01684 -0.00635 0.00638 -0.02862 183 4XY -0.00208 -0.00138 0.00254 -0.00072 -0.01102 184 4XZ -0.00269 0.00320 -0.00602 0.00125 0.00633 185 4YZ 0.00644 0.00312 -0.00907 -0.00285 -0.00412 186 22 H 1S -0.00239 -0.00001 -0.04751 -0.03537 0.00266 187 2S 0.48080 -0.00018 -1.27662 -0.69092 0.15225 188 23 H 1S -0.04090 0.00002 0.06371 -0.01914 -0.02197 189 2S -0.43810 0.00022 1.33793 0.40608 -0.24634 56 57 58 59 60 V V V V V Eigenvalues -- 0.19724 0.20300 0.21250 0.24290 0.24319 1 1 C 1S 0.00057 0.05802 -0.01865 0.03487 -0.01103 2 2S -0.01445 -0.11048 0.02463 -0.04211 0.03729 3 2PX 0.00344 -0.02138 -0.01890 0.15752 0.03036 4 2PY -0.07823 -0.07861 0.04651 0.21022 -0.05326 5 2PZ -0.04758 -0.00390 -0.00187 0.12915 -0.03529 6 3S 0.01039 -0.53222 0.30075 -0.60470 -0.08869 7 3PX -0.26915 -0.18464 0.08911 0.65747 0.03969 8 3PY -0.33991 -0.71473 0.20157 1.02239 -0.13350 9 3PZ -0.01899 -0.06262 0.07262 0.59821 -0.43399 10 4XX -0.00408 0.00397 -0.00437 0.00468 0.00323 11 4YY 0.00064 -0.00246 -0.00223 0.00071 -0.00227 12 4ZZ 0.00293 0.01009 0.00200 -0.00083 -0.00225 13 4XY -0.00897 -0.00172 -0.00236 0.00653 -0.00660 14 4XZ 0.00161 0.00982 -0.00093 -0.00058 0.00079 15 4YZ -0.00411 -0.00893 -0.00325 0.00367 -0.02060 16 2 C 1S 0.09118 -0.02790 -0.00938 -0.04486 0.05447 17 2S -0.06292 0.07103 0.00254 0.02868 -0.06278 18 2PX 0.17533 -0.00048 -0.02548 0.10108 -0.20086 19 2PY 0.03144 0.07779 0.01902 0.03596 0.25442 20 2PZ -0.05799 -0.00879 -0.05161 0.06813 0.02419 21 3S -1.81720 0.05380 0.24786 0.99154 -0.89807 22 3PX 0.49524 -0.16649 0.04082 0.64939 -0.80683 23 3PY 0.46499 0.46375 0.02939 0.22757 1.08888 24 3PZ -0.37409 -0.19102 -0.10885 0.64372 0.06729 25 4XX 0.00349 -0.00390 0.00460 -0.00993 -0.00606 26 4YY 0.01318 -0.00020 -0.00162 0.00156 0.02275 27 4ZZ 0.00485 -0.00575 -0.00570 -0.00009 -0.00881 28 4XY 0.00358 -0.00078 0.00328 -0.00835 -0.00654 29 4XZ 0.00232 -0.00509 -0.00017 -0.02503 0.00635 30 4YZ -0.00325 -0.00259 0.00857 -0.01162 -0.00227 31 3 C 1S -0.09118 0.02790 -0.00938 -0.04416 -0.05503 32 2S 0.06292 -0.07103 0.00254 0.02788 0.06314 33 2PX -0.17533 0.00048 -0.02550 0.09845 0.20211 34 2PY 0.03142 0.07779 -0.01900 -0.03903 0.25396 35 2PZ 0.05796 0.00879 -0.05159 0.06858 -0.02328 36 3S 1.81725 -0.05376 0.24795 0.97985 0.91061 37 3PX -0.49526 0.16647 0.04075 0.63862 0.81494 38 3PY 0.46489 0.46372 -0.02933 -0.24088 1.08594 39 3PZ 0.37409 0.19108 -0.10875 0.64504 -0.05896 40 4XX -0.00349 0.00390 0.00460 -0.00999 0.00594 41 4YY -0.01318 0.00020 -0.00162 0.00184 -0.02273 42 4ZZ -0.00485 0.00575 -0.00570 -0.00019 0.00880 43 4XY 0.00358 -0.00078 -0.00328 0.00844 -0.00643 44 4XZ -0.00232 0.00509 -0.00017 -0.02495 -0.00666 45 4YZ -0.00325 -0.00259 -0.00857 0.01165 -0.00213 46 4 C 1S -0.00057 -0.05802 -0.01865 0.03471 0.01146 47 2S 0.01445 0.11048 0.02463 -0.04162 -0.03782 48 2PX -0.00345 0.02138 -0.01890 0.15788 -0.02836 49 2PY -0.07824 -0.07861 -0.04651 -0.20952 -0.05592 50 2PZ 0.04757 0.00389 -0.00189 0.12863 0.03693 51 3S -0.01038 0.53223 0.30072 -0.60536 0.08113 52 3PX 0.26917 0.18468 0.08913 0.65792 -0.03134 53 3PY -0.33994 -0.71474 -0.20155 -1.02058 -0.14645 54 3PZ 0.01898 0.06257 0.07260 0.59254 0.44158 55 4XX 0.00408 -0.00397 -0.00437 0.00472 -0.00317 56 4YY -0.00064 0.00246 -0.00223 0.00069 0.00228 57 4ZZ -0.00293 -0.01010 0.00200 -0.00087 0.00224 58 4XY -0.00897 -0.00172 0.00236 -0.00646 -0.00668 59 4XZ -0.00161 -0.00982 -0.00093 -0.00057 -0.00080 60 4YZ -0.00411 -0.00893 0.00325 -0.00341 -0.02065 61 5 C 1S 0.01355 0.08144 0.00854 0.01346 0.00891 62 2S -0.01506 -0.15594 -0.01269 -0.02832 -0.01003 63 2PX -0.01890 -0.06570 -0.04563 -0.04075 0.11691 64 2PY -0.02538 0.03853 0.02354 0.10154 -0.06140 65 2PZ 0.03706 -0.07640 -0.03238 -0.09055 0.09055 66 3S -0.07303 -0.80296 -0.24615 -0.49080 -0.29658 67 3PX -0.09664 -0.45281 -0.04779 -0.27425 0.33439 68 3PY -0.04517 0.40562 0.14587 0.40791 -0.31374 69 3PZ 0.02046 -0.68195 -0.06208 -0.41177 0.47782 70 4XX 0.00275 -0.00136 0.00256 0.00209 0.00239 71 4YY 0.00809 0.01527 -0.00033 0.00927 0.00680 72 4ZZ -0.00074 0.00357 -0.00316 -0.01505 -0.00904 73 4XY 0.00094 0.00451 0.00132 -0.00566 -0.00498 74 4XZ 0.00206 -0.00025 -0.00112 -0.00852 0.00088 75 4YZ 0.00086 0.00605 0.00086 0.00946 -0.00348 76 6 C 1S -0.01355 -0.08144 0.00855 0.01359 -0.00873 77 2S 0.01505 0.15594 -0.01271 -0.02846 0.00967 78 2PX 0.01890 0.06569 -0.04564 -0.03929 -0.11742 79 2PY -0.02538 0.03852 -0.02354 -0.10071 -0.06268 80 2PZ -0.03708 0.07641 -0.03240 -0.08948 -0.09168 81 3S 0.07298 0.80294 -0.24627 -0.49481 0.29024 82 3PX 0.09661 0.45280 -0.04784 -0.27014 -0.33783 83 3PY -0.04520 0.40555 -0.14589 -0.40371 -0.31888 84 3PZ -0.02050 0.68199 -0.06218 -0.40605 -0.48296 85 4XX -0.00275 0.00136 0.00256 0.00211 -0.00236 86 4YY -0.00809 -0.01527 -0.00033 0.00937 -0.00668 87 4ZZ 0.00074 -0.00357 -0.00316 -0.01517 0.00885 88 4XY 0.00094 0.00451 -0.00132 0.00572 -0.00491 89 4XZ -0.00206 0.00025 -0.00112 -0.00851 -0.00099 90 4YZ 0.00087 0.00605 -0.00086 -0.00942 -0.00360 91 7 H 1S -0.00846 0.03282 -0.01909 -0.00849 -0.02693 92 2S 0.36699 1.00409 -0.35752 -0.93385 0.05930 93 8 H 1S 0.00809 -0.01986 0.01887 0.04187 -0.04895 94 2S 1.16694 -0.37597 -0.02323 0.14289 -0.96303 95 9 H 1S -0.00809 0.01987 0.01887 0.04125 0.04948 96 2S -1.16690 0.37599 -0.02337 0.13039 0.96476 97 10 H 1S 0.00845 -0.03282 -0.01908 -0.00878 0.02682 98 2S -0.36703 -1.00410 -0.35748 -0.93299 -0.07114 99 11 H 1S -0.00210 0.04002 -0.00954 -0.03896 -0.01462 100 2S -0.02021 1.34340 0.25771 0.77669 -0.66873 101 12 H 1S 0.00211 -0.04002 -0.00954 -0.03915 0.01412 102 2S 0.02030 -1.34339 0.25788 0.76850 0.67850 103 13 C 1S -0.05190 -0.00386 0.04857 -0.01475 -0.01215 104 2S 0.07143 0.03031 -0.09898 0.03113 0.03561 105 2PX 0.05299 -0.04200 -0.06703 0.04131 0.02982 106 2PY 0.01395 0.02035 -0.14945 0.03571 0.03125 107 2PZ -0.14408 0.00062 0.03280 0.03396 -0.03684 108 3S 0.84147 -0.21150 -0.67259 0.15623 0.05580 109 3PX -0.08807 -0.06382 -0.07669 -0.00528 0.09246 110 3PY 0.06107 0.31899 -0.25522 0.04081 0.19870 111 3PZ -0.42815 -0.03409 0.02937 0.02910 -0.11191 112 4XX -0.00322 -0.00275 0.00243 -0.00301 -0.00195 113 4YY -0.01198 -0.00214 0.00277 0.00133 0.00172 114 4ZZ -0.00083 0.00234 0.00044 -0.00117 0.00062 115 4XY 0.00185 -0.00137 0.01313 -0.00719 -0.00077 116 4XZ -0.00345 -0.00008 0.00096 -0.00143 -0.00572 117 4YZ -0.00719 -0.00171 0.00855 -0.00369 -0.00261 118 14 C 1S 0.05191 0.00387 0.04856 -0.01494 0.01196 119 2S -0.07144 -0.03032 -0.09897 0.03163 -0.03522 120 2PX -0.05300 0.04200 -0.06704 0.04173 -0.02929 121 2PY 0.01396 0.02036 0.14945 -0.03610 0.03079 122 2PZ 0.14410 -0.00059 0.03277 0.03340 0.03729 123 3S -0.84160 0.21142 -0.67247 0.15747 -0.05388 124 3PX 0.08805 0.06385 -0.07676 -0.00421 -0.09248 125 3PY 0.06116 0.31902 0.25523 -0.04324 0.19821 126 3PZ 0.42820 0.03410 0.02928 0.02733 0.11230 127 4XX 0.00322 0.00275 0.00242 -0.00303 0.00191 128 4YY 0.01198 0.00214 0.00277 0.00134 -0.00171 129 4ZZ 0.00083 -0.00234 0.00044 -0.00117 -0.00063 130 4XY 0.00185 -0.00137 -0.01313 0.00720 -0.00068 131 4XZ 0.00345 0.00008 0.00096 -0.00151 0.00570 132 4YZ -0.00719 -0.00171 -0.00855 0.00373 -0.00256 133 15 H 1S -0.02918 -0.00183 -0.02289 0.00265 -0.01252 134 2S -0.86402 -0.15959 0.60049 -0.08300 -0.27188 135 16 H 1S 0.02919 0.00183 -0.02289 0.00247 0.01256 136 2S 0.86418 0.15969 0.60036 -0.08698 0.27094 137 17 H 1S -0.00073 -0.02880 -0.03636 0.07075 -0.02548 138 2S 0.04333 -0.42280 -0.30475 0.11468 0.15137 139 18 H 1S 0.00073 0.02879 -0.03636 0.07046 0.02638 140 2S -0.04341 0.42274 -0.30465 0.11759 -0.14997 141 19 C 1S 0.00001 0.00000 -0.11819 0.00798 0.00005 142 2S -0.00001 0.00001 0.18984 -0.02419 -0.00015 143 2PX 0.00002 -0.00001 -0.23618 0.03422 0.00022 144 2PY -0.02597 -0.03021 0.00001 0.00039 -0.05934 145 2PZ 0.00000 0.00000 0.00876 0.04435 0.00028 146 3S -0.00007 0.00005 1.61130 -0.09472 -0.00061 147 3PX 0.00007 -0.00004 -0.92926 0.05202 0.00035 148 3PY 0.01397 -0.21540 0.00004 0.00128 -0.20289 149 3PZ 0.00001 -0.00002 -0.10549 0.11789 0.00075 150 4XX 0.00000 0.00000 -0.00112 -0.00294 -0.00002 151 4YY 0.00000 0.00000 -0.02811 0.00801 0.00005 152 4ZZ 0.00000 0.00000 0.02829 -0.00729 -0.00005 153 4XY 0.00036 -0.00226 0.00000 0.00003 -0.00526 154 4XZ 0.00000 0.00000 -0.01328 0.00177 0.00001 155 4YZ 0.00531 -0.00119 0.00000 0.00000 0.00037 156 20 O 1S 0.00300 -0.00577 0.03322 0.00517 -0.00177 157 2S -0.00954 0.00167 -0.03136 -0.02446 -0.00500 158 2PX 0.00779 0.03862 -0.16267 0.06640 0.05260 159 2PY 0.02378 -0.01749 0.21560 -0.02118 -0.01319 160 2PZ 0.04720 0.01214 -0.13280 0.01025 0.03870 161 3S -0.00439 0.11735 -0.53477 -0.00074 0.04989 162 3PX -0.00149 0.06963 -0.31829 0.08524 0.08217 163 3PY 0.00395 -0.06789 0.47986 -0.03369 -0.04642 164 3PZ 0.07386 0.01847 -0.23592 0.02505 0.07575 165 4XX -0.00325 -0.00254 0.00765 0.00207 -0.00451 166 4YY -0.00283 0.00025 0.01361 -0.00674 -0.00186 167 4ZZ 0.00685 -0.00603 0.01906 -0.00283 -0.00114 168 4XY 0.00372 -0.00213 -0.00367 0.00088 -0.00090 169 4XZ 0.00372 -0.00092 -0.01160 0.00226 0.00077 170 4YZ 0.00212 -0.00105 -0.00748 0.00186 -0.00035 171 21 O 1S -0.00301 0.00577 0.03321 0.00515 0.00183 172 2S 0.00955 -0.00168 -0.03136 -0.02454 0.00469 173 2PX -0.00778 -0.03863 -0.16266 0.06708 -0.05174 174 2PY 0.02380 -0.01751 -0.21560 0.02133 -0.01292 175 2PZ -0.04721 -0.01214 -0.13278 0.01077 -0.03856 176 3S 0.00452 -0.11742 -0.53469 -0.00003 -0.04990 177 3PX 0.00150 -0.06965 -0.31829 0.08624 -0.08107 178 3PY 0.00400 -0.06794 -0.47985 0.03427 -0.04600 179 3PZ -0.07387 -0.01847 -0.23589 0.02603 -0.07542 180 4XX 0.00325 0.00254 0.00765 0.00201 0.00453 181 4YY 0.00283 -0.00025 0.01361 -0.00677 0.00177 182 4ZZ -0.00685 0.00603 0.01906 -0.00285 0.00110 183 4XY 0.00372 -0.00213 0.00367 -0.00087 -0.00091 184 4XZ -0.00372 0.00092 -0.01160 0.00227 -0.00074 185 4YZ 0.00212 -0.00105 0.00748 -0.00185 -0.00037 186 22 H 1S 0.00000 0.00000 0.04473 -0.00890 -0.00006 187 2S -0.00003 -0.00001 0.01718 0.08210 0.00051 188 23 H 1S 0.00000 0.00000 0.04825 -0.02840 -0.00018 189 2S 0.00001 0.00001 -0.49724 -0.11717 -0.00074 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32868 0.37585 1 1 C 1S -0.02259 -0.05270 0.05189 -0.01303 -0.00627 2 2S 0.02686 0.06033 -0.04468 -0.01093 -0.06160 3 2PX -0.01656 -0.16502 -0.06288 -0.05347 0.00463 4 2PY -0.02340 -0.03925 0.12540 0.02925 0.00236 5 2PZ -0.05200 -0.02399 -0.22903 0.01019 -0.01484 6 3S 0.61985 1.30252 -1.51975 0.39165 0.48308 7 3PX 0.00447 -0.63338 -0.41266 -0.00988 0.00149 8 3PY -0.09791 -0.09423 0.87559 -0.10831 -0.31433 9 3PZ -0.12135 -0.28364 -1.42300 0.09626 0.19173 10 4XX 0.00045 -0.00791 -0.00034 0.01060 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 -0.00473 0.01042 -0.01101 14 4XZ -0.00452 -0.01095 -0.00359 -0.00041 -0.00053 15 4YZ 0.00072 -0.01670 -0.01762 0.00294 0.00668 16 2 C 1S 0.01092 0.01793 0.01191 0.00337 -0.00383 17 2S -0.00007 -0.02396 -0.00977 0.00579 0.01644 18 2PX -0.12714 -0.09751 -0.00800 0.07066 0.00514 19 2PY -0.19873 -0.14030 -0.07219 -0.04719 0.02481 20 2PZ 0.18136 -0.24950 -0.03176 0.02267 -0.02769 21 3S -0.25259 -0.27032 -0.49712 -0.19214 -0.07197 22 3PX -0.65323 -0.41301 -0.11290 0.05735 0.02036 23 3PY -0.70977 -0.52217 -0.29470 -0.22112 0.12656 24 3PZ 0.61604 -1.00774 0.12944 0.02502 -0.17225 25 4XX 0.00761 -0.00337 -0.00197 -0.01236 -0.00458 26 4YY -0.01256 -0.00850 0.01261 -0.00219 0.00102 27 4ZZ 0.01054 0.01301 -0.01021 0.01119 -0.00075 28 4XY -0.00379 -0.00258 0.02351 0.00266 -0.00149 29 4XZ 0.00329 0.01072 -0.00383 0.00302 -0.00017 30 4YZ 0.00445 -0.00441 0.00493 0.00142 0.00077 31 3 C 1S -0.01095 -0.01792 0.01192 -0.00337 0.00384 32 2S 0.00009 0.02396 -0.00977 -0.00578 -0.01643 33 2PX 0.12724 0.09750 -0.00804 -0.07064 -0.00515 34 2PY -0.19872 -0.14030 0.07225 -0.04719 0.02480 35 2PZ -0.18134 0.24948 -0.03184 -0.02268 0.02768 36 3S 0.25331 0.27006 -0.49715 0.19232 0.07196 37 3PX 0.65380 0.41292 -0.11303 -0.05728 -0.02037 38 3PY -0.70981 -0.52214 0.29487 -0.22124 0.12655 39 3PZ -0.61567 1.00772 0.12906 -0.02506 0.17224 40 4XX -0.00762 0.00338 -0.00197 0.01236 0.00458 41 4YY 0.01256 0.00851 0.01261 0.00219 -0.00102 42 4ZZ -0.01054 -0.01302 -0.01021 -0.01118 0.00075 43 4XY -0.00378 -0.00259 -0.02351 0.00267 -0.00149 44 4XZ -0.00331 -0.01072 -0.00383 -0.00301 0.00017 45 4YZ 0.00446 -0.00441 -0.00493 0.00142 0.00077 46 4 C 1S 0.02261 0.05272 0.05187 0.01301 0.00627 47 2S -0.02688 -0.06034 -0.04466 0.01095 0.06161 48 2PX 0.01666 0.16499 -0.06292 0.05350 -0.00465 49 2PY -0.02359 -0.03928 -0.12536 0.02929 0.00238 50 2PZ 0.05210 0.02391 -0.22905 -0.01010 0.01486 51 3S -0.62014 -1.30303 -1.51932 -0.39112 -0.48308 52 3PX -0.00402 0.63318 -0.41287 0.01005 -0.00151 53 3PY -0.09876 -0.09449 -0.87545 -0.10803 -0.31428 54 3PZ 0.12177 0.28315 -1.42315 -0.09577 -0.19170 55 4XX -0.00045 0.00791 -0.00035 -0.01061 -0.00651 56 4YY -0.01373 -0.01972 -0.00194 0.00875 0.00471 57 4ZZ 0.01529 0.01835 0.00956 0.00543 0.00785 58 4XY 0.01026 -0.00893 0.00473 0.01042 -0.01102 59 4XZ 0.00452 0.01095 -0.00359 0.00041 0.00052 60 4YZ 0.00072 -0.01670 0.01763 0.00294 0.00668 61 5 C 1S 0.01996 0.04516 -0.06144 -0.01580 -0.01481 62 2S -0.01987 -0.05049 0.04016 0.03189 0.00787 63 2PX -0.03743 -0.06469 -0.03421 -0.03043 0.01096 64 2PY -0.06443 -0.19072 -0.04299 0.01174 -0.02407 65 2PZ -0.10283 0.02037 -0.14398 -0.04145 -0.04375 66 3S -0.47215 -1.31378 2.01186 0.39113 0.65584 67 3PX -0.21323 -0.24061 -0.29161 -0.08904 -0.06455 68 3PY -0.25076 -1.30186 -0.74271 0.15906 0.23452 69 3PZ -0.44817 -0.07496 -1.18433 -0.20470 -0.43589 70 4XX -0.00195 -0.00435 0.00310 -0.00270 -0.00744 71 4YY 0.01177 0.02230 0.00822 -0.00181 0.00673 72 4ZZ -0.00582 -0.01556 -0.02128 0.00653 0.00175 73 4XY 0.00184 -0.00179 -0.01164 0.00157 -0.00108 74 4XZ -0.00625 -0.01613 0.00159 -0.00121 0.01037 75 4YZ 0.00581 0.00175 -0.03135 -0.00041 0.00212 76 6 C 1S -0.01995 -0.04518 -0.06142 0.01583 0.01481 77 2S 0.01985 0.05051 0.04013 -0.03191 -0.00786 78 2PX 0.03740 0.06468 -0.03423 0.03044 -0.01096 79 2PY -0.06451 -0.19071 0.04307 0.01173 -0.02408 80 2PZ 0.10275 -0.02044 -0.14397 0.04150 0.04375 81 3S 0.47174 1.31447 2.01131 -0.39184 -0.65590 82 3PX 0.21303 0.24052 -0.29172 0.08914 0.06459 83 3PY -0.25112 -1.30160 0.74335 0.15877 0.23446 84 3PZ 0.44783 0.07447 -1.18430 0.20512 0.43593 85 4XX 0.00195 0.00435 0.00310 0.00270 0.00744 86 4YY -0.01177 -0.02229 0.00822 0.00181 -0.00673 87 4ZZ 0.00580 0.01555 -0.02129 -0.00652 -0.00175 88 4XY 0.00185 -0.00179 0.01164 0.00157 -0.00108 89 4XZ 0.00624 0.01613 0.00158 0.00121 -0.01036 90 4YZ 0.00580 0.00176 0.03135 -0.00042 0.00211 91 7 H 1S 0.06992 0.07947 -0.02803 -0.03989 -0.00382 92 2S 0.00716 -0.10520 -0.41952 -0.12462 0.15018 93 8 H 1S -0.00577 -0.01386 -0.04456 -0.02867 -0.01233 94 2S -0.47102 0.15894 0.07148 0.25753 0.02321 95 9 H 1S 0.00580 0.01383 -0.04456 0.02868 0.01233 96 2S 0.47115 -0.15888 0.07155 -0.25754 -0.02320 97 10 H 1S -0.06993 -0.07948 -0.02798 0.03990 0.00380 98 2S -0.00802 0.10512 -0.41950 0.12474 -0.15015 99 11 H 1S -0.02295 -0.06789 0.08770 -0.00287 0.02645 100 2S 0.45981 -0.17249 0.19515 0.12653 0.18601 101 12 H 1S 0.02292 0.06792 0.08767 0.00284 -0.02646 102 2S -0.45919 0.17255 0.19508 -0.12658 -0.18601 103 13 C 1S -0.04397 0.01573 -0.00554 0.01646 -0.10929 104 2S 0.08046 -0.02063 0.02752 0.02444 0.10566 105 2PX 0.05159 -0.03567 0.00342 0.14070 0.11459 106 2PY -0.00204 0.01254 -0.01331 0.23687 -0.16471 107 2PZ -0.11188 0.08272 -0.03871 0.09505 0.24874 108 3S 0.76710 -0.31113 0.13409 -1.23630 2.60528 109 3PX -0.10687 0.13947 -0.05292 0.67961 1.08507 110 3PY -0.16418 0.05981 0.08698 1.77584 -1.84290 111 3PZ -0.44621 0.23756 -0.00793 0.36181 1.04337 112 4XX -0.00363 0.00040 0.00157 -0.00173 0.01134 113 4YY -0.00763 0.00533 0.00593 0.02372 -0.02631 114 4ZZ 0.00130 0.00168 -0.00284 -0.00711 0.00871 115 4XY 0.00036 0.00089 -0.00608 0.00492 -0.00248 116 4XZ -0.00694 0.00197 0.00531 -0.01626 -0.01081 117 4YZ -0.00414 0.00114 0.00177 -0.00045 0.00496 118 14 C 1S 0.04397 -0.01574 -0.00553 -0.01646 0.10929 119 2S -0.08045 0.02065 0.02750 -0.02446 -0.10565 120 2PX -0.05160 0.03569 0.00335 -0.14072 -0.11457 121 2PY -0.00203 0.01254 0.01338 0.23687 -0.16471 122 2PZ 0.11191 -0.08273 -0.03871 -0.09506 -0.24872 123 3S -0.76717 0.31124 0.13429 1.23629 -2.60527 124 3PX 0.10683 -0.13948 -0.05314 -0.67954 -1.08509 125 3PY -0.16412 0.05974 -0.08646 1.77584 -1.84294 126 3PZ 0.44629 -0.23758 -0.00801 -0.36189 -1.04324 127 4XX 0.00363 -0.00040 0.00157 0.00173 -0.01134 128 4YY 0.00763 -0.00533 0.00592 -0.02372 0.02631 129 4ZZ -0.00130 -0.00168 -0.00284 0.00711 -0.00871 130 4XY 0.00036 0.00089 0.00608 0.00492 -0.00248 131 4XZ 0.00694 -0.00197 0.00531 0.01626 0.01081 132 4YZ -0.00414 0.00114 -0.00177 -0.00045 0.00496 133 15 H 1S -0.03617 0.02344 0.00050 -0.04909 -0.07988 134 2S -0.69429 0.35894 -0.21828 -0.30163 1.11706 135 16 H 1S 0.03618 -0.02344 0.00052 0.04909 0.07987 136 2S 0.69444 -0.35909 -0.21807 0.30168 -1.11697 137 17 H 1S 0.06266 0.00501 -0.03235 0.04678 -0.00193 138 2S 1.30613 -0.62454 0.18531 0.23516 -0.19371 139 18 H 1S -0.06262 -0.00501 -0.03235 -0.04675 0.00192 140 2S -1.30613 0.62462 0.18500 -0.23522 0.19368 141 19 C 1S 0.00000 0.00000 -0.00291 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00490 0.00000 0.00000 143 2PX 0.00001 0.00000 -0.00336 0.00000 0.00000 144 2PY -0.02140 -0.00190 -0.00001 -0.03250 -0.34541 145 2PZ 0.00001 0.00000 -0.00931 0.00000 0.00001 146 3S 0.00002 -0.00001 0.02543 -0.00004 -0.00002 147 3PX 0.00000 0.00000 -0.04975 0.00003 0.00001 148 3PY 0.08061 -0.01689 -0.00017 -0.94193 0.13285 149 3PZ 0.00003 0.00000 -0.02531 0.00004 0.00001 150 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 151 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 153 4XY 0.00121 0.00071 0.00000 -0.01231 -0.02169 154 4XZ 0.00000 0.00000 -0.00178 0.00000 0.00000 155 4YZ 0.00467 0.00091 0.00000 0.00448 -0.00613 156 20 O 1S 0.00147 0.00156 0.00071 0.02051 0.03944 157 2S -0.01865 0.01698 -0.00103 -0.05547 -0.02454 158 2PX 0.00888 -0.00540 -0.00412 0.21007 0.19610 159 2PY 0.03112 0.00189 0.01644 -0.07454 0.00618 160 2PZ 0.03826 -0.00243 -0.01074 0.13831 0.12043 161 3S 0.05978 -0.10213 -0.02476 -0.19564 -0.93457 162 3PX -0.05482 0.04173 0.00474 0.50962 0.38667 163 3PY 0.02174 -0.00085 -0.00420 -0.20646 0.29361 164 3PZ 0.02751 0.00809 -0.00099 0.33762 0.26323 165 4XX -0.00186 0.00650 -0.00257 -0.00339 0.01618 166 4YY -0.00868 0.00745 0.00171 0.00974 0.00150 167 4ZZ 0.00262 0.00356 0.00178 -0.00278 0.02685 168 4XY 0.00533 0.00117 0.00084 -0.02203 0.02847 169 4XZ 0.00537 -0.00134 -0.00106 0.00175 -0.01164 170 4YZ 0.00365 -0.00513 0.00050 -0.01349 0.00896 171 21 O 1S -0.00147 -0.00156 0.00070 -0.02052 -0.03944 172 2S 0.01864 -0.01699 -0.00100 0.05548 0.02453 173 2PX -0.00886 0.00541 -0.00420 -0.21008 -0.19609 174 2PY 0.03113 0.00189 -0.01646 -0.07452 0.00618 175 2PZ -0.03828 0.00244 -0.01079 -0.13831 -0.12043 176 3S -0.05977 0.10211 -0.02470 0.19567 0.93456 177 3PX 0.05484 -0.04171 0.00455 -0.50962 -0.38665 178 3PY 0.02174 -0.00085 0.00413 -0.20645 0.29361 179 3PZ -0.02753 -0.00808 -0.00112 -0.33760 -0.26323 180 4XX 0.00186 -0.00650 -0.00257 0.00339 -0.01618 181 4YY 0.00868 -0.00745 0.00171 -0.00974 -0.00150 182 4ZZ -0.00263 -0.00356 0.00178 0.00278 -0.02686 183 4XY 0.00533 0.00117 -0.00085 -0.02203 0.02847 184 4XZ -0.00538 0.00134 -0.00107 -0.00175 0.01164 185 4YZ 0.00365 -0.00513 -0.00050 -0.01349 0.00895 186 22 H 1S 0.00000 0.00000 0.00935 0.00000 0.00000 187 2S 0.00001 0.00000 0.00355 -0.00001 0.00001 188 23 H 1S -0.00001 0.00000 0.00406 0.00000 0.00000 189 2S -0.00005 0.00001 0.02607 0.00001 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50573 1 1 C 1S 0.07624 -0.00676 0.04853 -0.01036 -0.00190 2 2S -0.06356 0.11358 0.00604 -0.03888 -0.02978 3 2PX 0.08878 0.10275 -0.12975 -0.14266 -0.01797 4 2PY 0.12638 -0.06460 0.06709 0.04990 -0.03003 5 2PZ 0.16752 0.08944 -0.11053 -0.09092 -0.30097 6 3S -2.15775 0.01070 -2.35284 0.27866 -0.19082 7 3PX 0.72273 -0.04402 -0.78424 0.34821 0.10233 8 3PY 1.79904 0.04526 1.08217 -0.25038 0.14240 9 3PZ 0.25990 -0.15737 -2.28336 0.26623 0.48209 10 4XX 0.00392 0.01018 -0.01328 0.00326 0.02659 11 4YY 0.00238 -0.00729 -0.00984 0.00007 -0.00480 12 4ZZ -0.01308 0.00747 0.02340 -0.01633 -0.01567 13 4XY 0.00539 0.00748 -0.00470 0.01586 0.01496 14 4XZ -0.00925 0.01511 -0.01108 0.01680 -0.00321 15 4YZ -0.01644 -0.01782 -0.01282 0.02503 0.02607 16 2 C 1S -0.05513 0.00113 -0.01134 -0.00270 0.00002 17 2S -0.01997 0.05975 0.00338 0.03142 -0.02584 18 2PX 0.10090 0.13086 -0.11113 0.09580 0.10967 19 2PY 0.03744 -0.13582 -0.20411 0.18385 0.18500 20 2PZ 0.04929 -0.07615 -0.06182 0.08313 -0.07391 21 3S 1.77134 -0.12264 0.10754 0.00956 0.18513 22 3PX 1.19954 -0.12358 -0.31822 -0.10213 -0.06945 23 3PY -0.28953 0.11884 -1.16077 -0.16140 -0.20123 24 3PZ 1.29959 0.12796 0.01347 -0.13431 0.09834 25 4XX -0.01215 -0.02856 0.02013 0.00501 -0.00666 26 4YY 0.00252 0.02828 -0.00833 -0.02648 -0.03810 27 4ZZ 0.00425 0.01171 -0.01228 0.02122 0.04464 28 4XY 0.00208 0.01468 0.00866 0.00407 0.02391 29 4XZ -0.02779 0.00252 -0.00737 0.01476 0.02432 30 4YZ -0.00110 -0.01623 0.00117 0.00475 -0.00338 31 3 C 1S 0.05513 0.00113 0.01133 -0.00269 0.00001 32 2S 0.01997 0.05976 -0.00340 0.03140 -0.02583 33 2PX -0.10089 0.13089 0.11106 0.09581 0.10970 34 2PY 0.03744 0.13583 -0.20410 -0.18391 -0.18502 35 2PZ -0.04931 -0.07611 0.06177 0.08311 -0.07391 36 3S -1.77130 -0.12265 -0.10750 0.00956 0.18516 37 3PX -1.19945 -0.12349 0.31835 -0.10206 -0.06933 38 3PY -0.28945 -0.11914 -1.16078 0.16118 0.20101 39 3PZ -1.29967 0.12799 -0.01357 -0.13431 0.09841 40 4XX 0.01214 -0.02857 -0.02012 0.00500 -0.00666 41 4YY -0.00252 0.02827 0.00833 -0.02647 -0.03811 42 4ZZ -0.00424 0.01172 0.01227 0.02122 0.04465 43 4XY 0.00208 -0.01468 0.00866 -0.00407 -0.02390 44 4XZ 0.02779 0.00251 0.00736 0.01476 0.02431 45 4YZ -0.00110 0.01623 0.00117 -0.00476 0.00337 46 4 C 1S -0.07624 -0.00677 -0.04853 -0.01037 -0.00190 47 2S 0.06357 0.11356 -0.00605 -0.03889 -0.02978 48 2PX -0.08877 0.10276 0.12973 -0.14264 -0.01788 49 2PY 0.12639 0.06459 0.06707 -0.04987 0.03006 50 2PZ -0.16752 0.08949 0.11062 -0.09092 -0.30093 51 3S 2.15775 0.01124 2.35282 0.27918 -0.19052 52 3PX -0.72270 -0.04380 0.78414 0.34838 0.10239 53 3PY 1.79903 -0.04503 1.08194 0.25061 -0.14232 54 3PZ -0.25977 -0.15681 2.28335 0.26674 0.48250 55 4XX -0.00392 0.01018 0.01327 0.00326 0.02659 56 4YY -0.00237 -0.00729 0.00984 0.00007 -0.00479 57 4ZZ 0.01307 0.00746 -0.02340 -0.01634 -0.01568 58 4XY 0.00539 -0.00748 -0.00469 -0.01586 -0.01496 59 4XZ 0.00925 0.01511 0.01108 0.01680 -0.00321 60 4YZ -0.01644 0.01782 -0.01281 -0.02503 -0.02608 61 5 C 1S 0.09086 0.00823 0.03934 0.01127 -0.00340 62 2S -0.02617 0.05826 -0.01508 0.16111 -0.30042 63 2PX 0.08716 0.17997 0.01932 0.17623 0.01698 64 2PY -0.17882 -0.04517 0.21593 0.25575 0.10632 65 2PZ 0.06270 -0.12359 0.19485 0.07011 0.17618 66 3S -3.40727 -0.14709 -1.77286 -0.42076 0.32116 67 3PX 0.60491 -0.14807 0.49538 -0.19973 -0.03221 68 3PY -2.40441 0.16115 1.52089 -0.30091 -0.17403 69 3PZ 1.28340 0.14806 2.38745 -0.03233 -0.18691 70 4XX -0.00366 -0.00116 -0.00032 -0.00930 0.00715 71 4YY 0.01032 -0.00334 -0.02149 0.05329 -0.02519 72 4ZZ -0.00674 0.02076 0.01182 -0.00058 -0.04692 73 4XY -0.00265 0.00772 -0.00231 -0.00504 -0.00581 74 4XZ -0.00371 0.00285 -0.00767 0.00929 -0.02640 75 4YZ -0.01067 0.01670 -0.00623 -0.02106 -0.00616 76 6 C 1S -0.09086 0.00822 -0.03934 0.01127 -0.00341 77 2S 0.02615 0.05827 0.01507 0.16113 -0.30042 78 2PX -0.08714 0.17997 -0.01939 0.17625 0.01693 79 2PY -0.17881 0.04524 0.21601 -0.25570 -0.10629 80 2PZ -0.06271 -0.12364 -0.19486 0.07003 0.17616 81 3S 3.40729 -0.14678 1.77293 -0.42038 0.32140 82 3PX -0.60494 -0.14817 -0.49531 -0.19988 -0.03224 83 3PY -2.40432 -0.16070 1.52099 0.30118 0.17438 84 3PZ -1.28356 0.14751 -2.38731 -0.03281 -0.18731 85 4XX 0.00366 -0.00116 0.00033 -0.00931 0.00715 86 4YY -0.01032 -0.00333 0.02149 0.05329 -0.02519 87 4ZZ 0.00674 0.02076 -0.01182 -0.00058 -0.04692 88 4XY -0.00265 -0.00772 -0.00232 0.00505 0.00581 89 4XZ 0.00371 0.00285 0.00767 0.00930 -0.02640 90 4YZ -0.01067 -0.01670 -0.00623 0.02106 0.00617 91 7 H 1S 0.08706 -0.05095 -0.03837 0.01642 -0.04425 92 2S -0.73450 -0.00397 -0.27730 0.04342 -0.05319 93 8 H 1S 0.04494 -0.11378 0.06261 -0.00731 -0.11364 94 2S 0.28598 0.09329 -0.03039 0.03072 0.04432 95 9 H 1S -0.04493 -0.11380 -0.06256 -0.00732 -0.11364 96 2S -0.28599 0.09332 0.03035 0.03072 0.04433 97 10 H 1S -0.08706 -0.05094 0.03839 0.01642 -0.04425 98 2S 0.73446 -0.00395 0.27728 0.04350 -0.05318 99 11 H 1S 0.04303 0.00060 0.03506 0.10844 -0.10295 100 2S -0.99322 0.08095 -0.48803 0.02952 -0.04166 101 12 H 1S -0.04303 0.00060 -0.03507 0.10844 -0.10296 102 2S 0.99321 0.08103 0.48801 0.02965 -0.04161 103 13 C 1S -0.01374 0.00813 -0.01266 -0.00986 0.01873 104 2S 0.03208 0.19211 0.08233 -0.04562 -0.10555 105 2PX 0.05426 -0.08905 0.13664 -0.15304 -0.04685 106 2PY 0.01516 -0.31209 0.03322 0.03265 -0.15511 107 2PZ 0.00709 -0.19940 0.03007 0.18422 -0.25117 108 3S 0.22163 -0.04039 -0.02821 0.00031 0.07811 109 3PX -0.07277 0.10065 -0.13421 0.26857 0.00677 110 3PY -0.00486 0.39982 0.15575 -0.11765 0.13893 111 3PZ -0.00626 0.28629 -0.04610 -0.14229 0.28000 112 4XX 0.00092 -0.01305 0.01044 -0.01252 -0.01140 113 4YY 0.00052 0.06763 0.00204 -0.00047 -0.00389 114 4ZZ -0.00005 -0.01002 -0.00934 -0.00679 0.01965 115 4XY -0.00125 -0.00023 -0.00384 0.00750 0.01783 116 4XZ -0.00356 0.03392 -0.00251 -0.01449 0.01266 117 4YZ -0.00073 0.00279 -0.00340 0.01021 0.00185 118 14 C 1S 0.01374 0.00813 0.01266 -0.00986 0.01873 119 2S -0.03208 0.19209 -0.08237 -0.04563 -0.10557 120 2PX -0.05428 -0.08904 -0.13661 -0.15307 -0.04682 121 2PY 0.01519 0.31209 0.03314 -0.03263 0.15512 122 2PZ -0.00712 -0.19939 -0.03002 0.18420 -0.25118 123 3S -0.22163 -0.04046 0.02823 0.00043 0.07824 124 3PX 0.07278 0.10060 0.13416 0.26863 0.00669 125 3PY -0.00488 -0.39988 0.15582 0.11780 -0.13886 126 3PZ 0.00630 0.28627 0.04600 -0.14225 0.28004 127 4XX -0.00093 -0.01306 -0.01043 -0.01252 -0.01141 128 4YY -0.00052 0.06763 -0.00206 -0.00047 -0.00390 129 4ZZ 0.00005 -0.01002 0.00934 -0.00678 0.01965 130 4XY -0.00125 0.00023 -0.00384 -0.00750 -0.01783 131 4XZ 0.00356 0.03391 0.00250 -0.01448 0.01265 132 4YZ -0.00073 -0.00280 -0.00340 -0.01021 -0.00185 133 15 H 1S -0.02026 0.12542 -0.04240 -0.08179 0.11494 134 2S -0.14684 -0.00097 -0.22675 0.14812 0.09052 135 16 H 1S 0.02027 0.12540 0.04234 -0.08178 0.11493 136 2S 0.14686 -0.00094 0.22673 0.14820 0.09057 137 17 H 1S 0.06895 0.07653 -0.05932 0.02477 0.12950 138 2S 0.25755 0.03261 0.21479 -0.05787 -0.04959 139 18 H 1S -0.06896 0.07657 0.05929 0.02477 0.12951 140 2S -0.25754 0.03260 -0.21481 -0.05792 -0.04961 141 19 C 1S 0.00000 -0.00507 0.00000 -0.00298 0.01418 142 2S 0.00000 0.28781 -0.00005 0.24088 -0.11593 143 2PX 0.00000 -0.37680 0.00008 -0.46280 0.23465 144 2PY -0.07968 -0.00002 -0.21615 -0.00003 -0.00005 145 2PZ 0.00000 -0.16391 0.00004 0.04634 -0.07757 146 3S -0.00001 -0.77705 0.00014 -0.56214 0.14311 147 3PX 0.00000 0.81106 -0.00018 1.06134 -0.33865 148 3PY 0.00706 0.00005 0.25590 0.00003 0.00009 149 3PZ 0.00002 0.35894 -0.00007 -0.13592 0.27210 150 4XX 0.00000 0.02730 0.00000 -0.00535 0.01896 151 4YY 0.00000 -0.04092 0.00001 -0.01631 0.01105 152 4ZZ 0.00000 0.00173 0.00000 0.02066 -0.01366 153 4XY -0.00517 0.00000 -0.01083 0.00000 0.00000 154 4XZ 0.00000 0.00235 0.00000 0.03194 -0.00192 155 4YZ -0.00291 0.00000 0.00303 0.00000 0.00000 156 20 O 1S 0.00431 -0.01239 0.00557 0.00027 -0.00862 157 2S -0.03214 0.00214 -0.01295 -0.08495 0.06224 158 2PX 0.06333 -0.10437 0.05504 -0.05980 0.02795 159 2PY -0.01038 0.06621 -0.01700 0.04713 -0.10925 160 2PZ 0.00577 -0.02802 0.03821 0.08034 -0.14343 161 3S 0.00761 0.31779 -0.07928 0.41180 -0.20927 162 3PX 0.03930 0.07200 0.01409 -0.03383 0.02315 163 3PY -0.00049 -0.28076 0.00126 -0.14211 0.05471 164 3PZ 0.02362 -0.03021 0.01578 0.09149 -0.03178 165 4XX -0.00494 -0.03485 -0.00566 -0.01421 -0.00663 166 4YY -0.01062 0.06146 -0.00716 0.01548 -0.00574 167 4ZZ -0.00236 -0.03797 0.01305 -0.04759 0.01187 168 4XY 0.00460 -0.02823 0.02220 -0.02600 0.00347 169 4XZ -0.00107 0.00414 0.00737 0.01175 -0.03730 170 4YZ 0.00453 -0.01169 0.01165 -0.00596 -0.00326 171 21 O 1S -0.00431 -0.01240 -0.00557 0.00027 -0.00862 172 2S 0.03215 0.00213 0.01297 -0.08494 0.06223 173 2PX -0.06334 -0.10437 -0.05501 -0.05982 0.02795 174 2PY -0.01037 -0.06622 -0.01697 -0.04713 0.10922 175 2PZ -0.00578 -0.02801 -0.03819 0.08034 -0.14343 176 3S -0.00761 0.31787 0.07911 0.41181 -0.20921 177 3PX -0.03929 0.07201 -0.01410 -0.03383 0.02318 178 3PY -0.00047 0.28077 0.00117 0.14210 -0.05471 179 3PZ -0.02362 -0.03022 -0.01578 0.09147 -0.03178 180 4XX 0.00494 -0.03485 0.00568 -0.01420 -0.00663 181 4YY 0.01062 0.06146 0.00715 0.01548 -0.00574 182 4ZZ 0.00236 -0.03798 -0.01303 -0.04760 0.01187 183 4XY 0.00460 0.02823 0.02219 0.02601 -0.00347 184 4XZ 0.00106 0.00414 -0.00737 0.01174 -0.03729 185 4YZ 0.00453 0.01169 0.01165 0.00596 0.00326 186 22 H 1S 0.00000 0.00249 0.00001 -0.19726 0.08015 187 2S 0.00000 -0.02741 0.00001 -0.20379 0.12760 188 23 H 1S 0.00000 -0.03605 0.00000 0.06204 -0.02971 189 2S -0.00001 -0.02040 0.00001 0.03658 -0.12341 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53409 0.54682 0.57017 0.57365 1 1 C 1S -0.00178 0.00642 -0.01239 0.03623 -0.00190 2 2S -0.08188 0.08061 0.01309 -0.00535 -0.09632 3 2PX 0.14747 0.04171 -0.06968 -0.05097 0.06592 4 2PY 0.00065 -0.05706 -0.00181 0.18359 -0.07622 5 2PZ -0.09239 -0.06509 0.01897 0.08053 -0.33018 6 3S -0.22458 -0.11312 0.40044 0.12206 -0.98705 7 3PX -0.20546 -0.20503 0.15650 0.10521 -0.16703 8 3PY 0.25370 0.02709 -0.21109 -0.21957 0.74815 9 3PZ 0.10009 0.20461 0.23179 -0.34067 0.27289 10 4XX -0.01059 0.00347 0.00586 -0.03066 0.03511 11 4YY 0.03745 -0.00004 -0.00461 0.05794 -0.03436 12 4ZZ -0.04549 0.02375 -0.00109 0.01564 -0.03993 13 4XY -0.02718 0.00455 0.01739 0.03782 -0.04100 14 4XZ -0.03807 0.01309 0.00015 0.04588 -0.04322 15 4YZ -0.00359 0.02369 0.00348 -0.01378 -0.00829 16 2 C 1S 0.00371 -0.00177 0.00777 -0.00967 0.00365 17 2S -0.16891 0.03809 -0.02049 0.09814 -0.18363 18 2PX -0.24029 -0.03334 0.04982 0.27604 -0.23645 19 2PY 0.06836 0.12007 0.04398 0.26248 0.02323 20 2PZ -0.31541 0.21677 0.03904 0.08063 -0.24409 21 3S 0.22570 -0.07197 -0.06302 -0.35878 0.84421 22 3PX 0.27808 0.07912 -0.11524 -0.36319 0.57269 23 3PY -0.09062 -0.17294 0.08176 -0.35867 -0.36770 24 3PZ 0.34594 -0.29677 -0.08856 -0.02475 0.63980 25 4XX -0.00575 0.04768 -0.01009 0.00006 -0.01471 26 4YY -0.04000 -0.01678 0.00315 -0.02773 0.00236 27 4ZZ 0.01970 -0.02372 0.00546 0.01839 0.00924 28 4XY -0.00562 -0.01680 -0.00019 -0.01246 0.00696 29 4XZ -0.02068 -0.00013 0.00986 -0.00231 0.00234 30 4YZ -0.01684 0.03145 0.00037 -0.03902 0.00754 31 3 C 1S 0.00371 -0.00177 -0.00777 -0.00967 -0.00364 32 2S -0.16893 0.03810 0.02054 0.09821 0.18357 33 2PX -0.24028 -0.03331 -0.04976 0.27610 0.23631 34 2PY -0.06833 -0.12014 0.04402 -0.26244 0.02342 35 2PZ -0.31548 0.21677 -0.03892 0.08071 0.24406 36 3S 0.22580 -0.07200 0.06295 -0.35911 -0.84395 37 3PX 0.27813 0.07907 0.11514 -0.36339 -0.57247 38 3PY 0.09062 0.17292 0.08168 0.35849 -0.36799 39 3PZ 0.34606 -0.29676 0.08843 -0.02495 -0.63986 40 4XX -0.00574 0.04768 0.01010 0.00006 0.01470 41 4YY -0.04000 -0.01677 -0.00313 -0.02774 -0.00233 42 4ZZ 0.01970 -0.02372 -0.00548 0.01840 -0.00924 43 4XY 0.00562 0.01681 -0.00018 0.01247 0.00697 44 4XZ -0.02068 -0.00011 -0.00986 -0.00231 -0.00233 45 4YZ 0.01682 -0.03144 0.00037 0.03902 0.00754 46 4 C 1S -0.00178 0.00641 0.01239 0.03623 0.00188 47 2S -0.08188 0.08062 -0.01307 -0.00534 0.09627 48 2PX 0.14752 0.04166 0.06968 -0.05102 -0.06595 49 2PY -0.00063 0.05706 -0.00184 -0.18362 -0.07624 50 2PZ -0.09240 -0.06507 -0.01894 0.08067 0.33014 51 3S -0.22476 -0.11290 -0.40035 0.12253 0.98711 52 3PX -0.20553 -0.20488 -0.15649 0.10533 0.16712 53 3PY -0.25384 -0.02701 -0.21092 0.21989 0.74824 54 3PZ 0.10008 0.20470 -0.23184 -0.34072 -0.27261 55 4XX -0.01059 0.00346 -0.00587 -0.03067 -0.03511 56 4YY 0.03745 -0.00004 0.00461 0.05795 0.03435 57 4ZZ -0.04549 0.02375 0.00110 0.01565 0.03990 58 4XY 0.02719 -0.00456 0.01739 -0.03784 -0.04098 59 4XZ -0.03807 0.01309 -0.00013 0.04589 0.04319 60 4YZ 0.00360 -0.02369 0.00348 0.01378 -0.00830 61 5 C 1S 0.00564 0.00196 -0.00158 -0.01614 0.03647 62 2S -0.24018 0.12102 0.02497 0.08104 0.12738 63 2PX 0.24196 -0.12767 0.08489 -0.17296 -0.16655 64 2PY -0.09120 0.12672 -0.01594 -0.25039 -0.29912 65 2PZ 0.05665 0.02608 -0.08688 -0.04484 -0.04116 66 3S 0.30102 -0.10766 0.15448 -0.03408 -0.75105 67 3PX -0.16649 0.13547 -0.20820 0.08706 0.26212 68 3PY 0.12883 -0.17948 -0.16461 0.26654 0.29121 69 3PZ -0.14564 -0.02225 -0.23857 -0.02247 0.61162 70 4XX 0.00139 -0.00624 0.00005 0.00764 -0.02763 71 4YY -0.04603 0.03444 0.00234 -0.01844 0.06990 72 4ZZ 0.01634 0.00033 0.00636 0.00427 0.01065 73 4XY 0.00378 -0.00185 -0.00231 -0.02933 0.00353 74 4XZ 0.00862 -0.01232 -0.00539 0.01519 0.02861 75 4YZ -0.03569 0.00760 0.00002 -0.03007 0.00752 76 6 C 1S 0.00564 0.00195 0.00157 -0.01615 -0.03646 77 2S -0.24017 0.12101 -0.02488 0.08101 -0.12747 78 2PX 0.24193 -0.12764 -0.08498 -0.17292 0.16652 79 2PY 0.09121 -0.12671 -0.01595 0.25029 -0.29920 80 2PZ 0.05666 0.02605 0.08686 -0.04483 0.04124 81 3S 0.30091 -0.10752 -0.15463 -0.03379 0.75099 82 3PX -0.16645 0.13543 0.20826 0.08696 -0.26208 83 3PY -0.12883 0.17957 -0.16461 -0.26638 0.29132 84 3PZ -0.14558 -0.02241 0.23862 -0.02277 -0.61162 85 4XX 0.00138 -0.00624 -0.00005 0.00765 0.02763 86 4YY -0.04603 0.03444 -0.00233 -0.01847 -0.06990 87 4ZZ 0.01634 0.00033 -0.00636 0.00427 -0.01065 88 4XY -0.00378 0.00185 -0.00230 0.02933 0.00353 89 4XZ 0.00862 -0.01232 0.00539 0.01518 -0.02861 90 4YZ 0.03569 -0.00760 0.00002 0.03007 0.00752 91 7 H 1S 0.12416 -0.02866 -0.01484 0.33757 -0.17962 92 2S -0.21014 0.09059 0.04632 -0.05256 -0.22146 93 8 H 1S 0.01824 0.14796 -0.02514 0.01410 -0.05041 94 2S -0.03879 -0.08083 0.01897 -0.02937 0.08262 95 9 H 1S 0.01827 0.14795 0.02516 0.01412 0.05040 96 2S -0.03880 -0.08082 -0.01900 -0.02941 -0.08260 97 10 H 1S 0.12415 -0.02865 0.01486 0.33761 0.17952 98 2S -0.21018 0.09061 -0.04625 -0.05248 0.22148 99 11 H 1S 0.12782 -0.05405 0.01347 0.12750 0.16210 100 2S -0.09591 0.02664 0.10870 -0.04063 -0.09922 101 12 H 1S 0.12782 -0.05405 -0.01347 0.12744 -0.16210 102 2S -0.09594 0.02667 -0.10869 -0.04058 0.09920 103 13 C 1S -0.01562 -0.00731 0.05309 0.00441 -0.01017 104 2S -0.06253 0.23121 -0.12351 0.14735 -0.21244 105 2PX 0.21171 0.38888 -0.16933 -0.11890 0.05121 106 2PY 0.15268 -0.01005 0.03924 0.07925 -0.12200 107 2PZ -0.00152 -0.07386 -0.09142 0.01538 -0.24516 108 3S -0.01076 -0.29940 -1.13741 -0.44945 0.77849 109 3PX -0.16871 -0.49246 -0.11977 0.18240 0.01598 110 3PY -0.29030 -0.00519 0.91176 -0.28427 -0.03925 111 3PZ 0.11917 0.05433 -0.34757 -0.00778 0.69129 112 4XX -0.00593 -0.01553 0.01095 -0.02033 0.00933 113 4YY -0.01903 0.03917 -0.00175 0.01230 -0.02745 114 4ZZ -0.00678 -0.00918 0.00146 0.03424 -0.00810 115 4XY -0.01455 -0.04164 -0.01514 0.02009 0.00520 116 4XZ -0.01459 0.00765 0.02099 0.00391 0.00568 117 4YZ -0.01274 -0.03247 -0.01289 -0.03675 -0.00157 118 14 C 1S -0.01563 -0.00730 -0.05309 0.00442 0.01016 119 2S -0.06255 0.23117 0.12357 0.14740 0.21228 120 2PX 0.21175 0.38875 0.16935 -0.11893 -0.05123 121 2PY -0.15267 0.01012 0.03921 -0.07926 -0.12203 122 2PZ -0.00153 -0.07384 0.09142 0.01540 0.24508 123 3S -0.01055 -0.29949 1.13729 -0.44994 -0.77835 124 3PX -0.16877 -0.49230 0.11975 0.18234 -0.01583 125 3PY 0.29037 0.00511 0.91184 0.28401 -0.03915 126 3PZ 0.11929 0.05425 0.34750 -0.00805 -0.69115 127 4XX -0.00593 -0.01552 -0.01095 -0.02033 -0.00933 128 4YY -0.01903 0.03916 0.00175 0.01230 0.02742 129 4ZZ -0.00678 -0.00918 -0.00145 0.03424 0.00810 130 4XY 0.01455 0.04165 -0.01513 -0.02009 0.00519 131 4XZ -0.01460 0.00766 -0.02099 0.00391 -0.00569 132 4YZ 0.01274 0.03247 -0.01288 0.03676 -0.00159 133 15 H 1S 0.02080 0.11901 0.06607 0.15074 -0.02227 134 2S 0.14210 -0.07777 -0.44076 0.11712 0.13777 135 16 H 1S 0.02080 0.11902 -0.06602 0.15075 0.02221 136 2S 0.14215 -0.07775 0.44071 0.11695 -0.13765 137 17 H 1S 0.14531 -0.15857 0.01564 0.11127 0.09409 138 2S -0.08325 0.04422 0.01415 0.02270 0.12912 139 18 H 1S 0.14530 -0.15857 -0.01569 0.11123 -0.09411 140 2S -0.08326 0.04420 -0.01414 0.02267 -0.12918 141 19 C 1S -0.01486 -0.02370 0.00000 -0.00488 0.00000 142 2S 0.12866 0.14495 0.00001 0.04263 0.00002 143 2PX -0.25295 -0.23332 -0.00002 0.00949 -0.00007 144 2PY -0.00006 0.00004 -0.84180 0.00004 0.02003 145 2PZ -0.12025 -0.27305 0.00000 -0.17865 -0.00003 146 3S -0.19999 -0.25594 0.00000 -0.05973 -0.00004 147 3PX 0.42923 0.21315 0.00003 0.01935 0.00024 148 3PY 0.00010 -0.00007 1.45703 -0.00007 -0.06940 149 3PZ 0.20712 0.56996 0.00002 0.50294 0.00011 150 4XX 0.00482 0.01348 0.00000 0.00466 0.00000 151 4YY -0.03163 -0.02812 0.00000 -0.01605 -0.00001 152 4ZZ -0.00031 -0.02573 0.00000 -0.00241 0.00000 153 4XY -0.00001 0.00000 -0.07799 0.00000 -0.00724 154 4XZ -0.00659 -0.03317 0.00000 -0.01471 0.00001 155 4YZ 0.00000 0.00001 -0.03735 0.00000 -0.01226 156 20 O 1S 0.00684 0.00076 -0.01248 -0.00456 0.00378 157 2S -0.08075 -0.16947 0.09220 -0.00830 -0.00555 158 2PX -0.01566 0.07267 0.00404 0.00796 -0.01594 159 2PY 0.16058 0.18200 -0.28459 0.08656 -0.04975 160 2PZ 0.04326 -0.03385 -0.05233 -0.04933 -0.06440 161 3S 0.26758 0.62438 -0.39549 0.15546 -0.27044 162 3PX 0.03653 -0.03190 -0.30855 -0.04026 0.14028 163 3PY -0.07434 -0.20168 0.03556 -0.04244 0.05905 164 3PZ -0.05025 -0.15952 -0.11024 -0.07105 0.05625 165 4XX -0.01508 -0.04566 -0.02722 0.00300 -0.02928 166 4YY 0.01476 -0.00492 -0.00372 0.00238 0.00242 167 4ZZ -0.01627 -0.05293 0.02122 -0.01112 0.00324 168 4XY -0.00090 0.00521 0.06191 0.00505 -0.01652 169 4XZ 0.02750 0.04377 -0.04621 0.00007 -0.02621 170 4YZ 0.00169 0.00881 0.01961 -0.00625 0.00077 171 21 O 1S 0.00684 0.00076 0.01247 -0.00457 -0.00378 172 2S -0.08076 -0.16945 -0.09222 -0.00829 0.00551 173 2PX -0.01567 0.07265 -0.00403 0.00796 0.01592 174 2PY -0.16061 -0.18196 -0.28463 -0.08654 -0.04975 175 2PZ 0.04327 -0.03387 0.05233 -0.04932 0.06438 176 3S 0.26762 0.62429 0.39562 0.15553 0.27052 177 3PX 0.03659 -0.03194 0.30852 -0.04034 -0.14025 178 3PY 0.07435 0.20165 0.03560 0.04247 0.05907 179 3PZ -0.05025 -0.15953 0.11020 -0.07109 -0.05622 180 4XX -0.01508 -0.04566 0.02722 0.00300 0.02926 181 4YY 0.01477 -0.00492 0.00372 0.00238 -0.00242 182 4ZZ -0.01627 -0.05294 -0.02123 -0.01112 -0.00325 183 4XY 0.00091 -0.00521 0.06191 -0.00506 -0.01651 184 4XZ 0.02750 0.04375 0.04621 0.00007 0.02621 185 4YZ -0.00169 -0.00881 0.01960 0.00625 0.00078 186 22 H 1S -0.00981 0.13724 0.00001 0.04847 -0.00005 187 2S -0.06556 0.09275 0.00001 0.11412 -0.00004 188 23 H 1S -0.04602 -0.16913 -0.00002 -0.05863 -0.00003 189 2S -0.04797 -0.08227 -0.00003 -0.22655 -0.00008 76 77 78 79 80 V V V V V Eigenvalues -- 0.58250 0.58292 0.60597 0.62645 0.64668 1 1 C 1S -0.00891 -0.00932 0.02908 0.02168 -0.02630 2 2S -0.08547 0.05733 -0.18625 0.03484 0.02394 3 2PX -0.02859 0.31447 -0.00976 -0.32414 0.16996 4 2PY 0.08476 -0.13214 0.06474 -0.14511 -0.05257 5 2PZ -0.07116 0.07100 -0.13893 0.12587 0.36223 6 3S 0.15624 0.30091 0.35848 -0.46925 -0.01164 7 3PX 0.07528 -0.28562 0.07169 0.30997 -0.15392 8 3PY -0.26335 -0.03701 -0.04293 0.97346 0.04380 9 3PZ 0.24054 0.54002 -0.00877 -0.40629 -0.12378 10 4XX 0.00088 -0.00089 0.00583 0.01252 0.01637 11 4YY -0.00430 0.01010 -0.03165 -0.02123 -0.03420 12 4ZZ -0.01254 -0.00561 0.03948 0.02513 -0.01697 13 4XY -0.02278 -0.02067 -0.02105 0.01567 -0.01089 14 4XZ -0.01225 -0.00582 0.05174 -0.02295 -0.04420 15 4YZ -0.00253 0.00999 -0.01165 -0.02274 0.01010 16 2 C 1S 0.00589 -0.00317 -0.01172 -0.00304 -0.02000 17 2S -0.00918 0.03728 0.07000 -0.06133 0.05903 18 2PX -0.01150 -0.09687 0.13851 -0.11856 -0.17765 19 2PY -0.27890 -0.02771 0.09680 0.27453 -0.27652 20 2PZ 0.03306 -0.05750 0.14587 -0.15844 -0.13692 21 3S 0.24812 -0.11851 -0.03654 -0.09641 -0.38034 22 3PX 0.02060 0.28199 -0.27181 0.31620 0.48849 23 3PY 0.49905 0.34434 -0.07024 -0.64313 0.55997 24 3PZ -0.09944 0.11612 -0.24090 0.47759 0.39452 25 4XX -0.01870 0.01552 0.00730 0.02495 -0.00749 26 4YY 0.05390 -0.00789 0.01428 -0.06544 -0.03101 27 4ZZ -0.01852 -0.00040 -0.01550 0.01611 0.01499 28 4XY -0.01112 -0.00928 0.01495 0.03493 -0.00996 29 4XZ 0.01942 -0.01844 0.00465 -0.02933 -0.03331 30 4YZ -0.00125 -0.00669 0.01440 0.03396 -0.00651 31 3 C 1S 0.00589 0.00319 -0.01173 -0.00304 0.02000 32 2S -0.00917 -0.03732 0.07004 -0.06129 -0.05901 33 2PX -0.01181 0.09683 0.13856 -0.11841 0.17773 34 2PY 0.27891 -0.02705 -0.09679 -0.27452 -0.27645 35 2PZ 0.03291 0.05756 0.14591 -0.15842 0.13700 36 3S 0.24821 0.11909 -0.03670 -0.09652 0.38031 37 3PX 0.02149 -0.28194 -0.27192 0.31574 -0.48867 38 3PY -0.49962 0.34314 0.07022 0.64321 0.55975 39 3PZ -0.09907 -0.11631 -0.24108 0.47743 -0.39477 40 4XX -0.01868 -0.01558 0.00730 0.02496 0.00748 41 4YY 0.05389 0.00802 0.01428 -0.06543 0.03103 42 4ZZ -0.01852 0.00036 -0.01550 0.01609 -0.01499 43 4XY 0.01113 -0.00925 -0.01495 -0.03493 -0.00993 44 4XZ 0.01939 0.01849 0.00465 -0.02932 0.03333 45 4YZ 0.00128 -0.00668 -0.01440 -0.03397 -0.00648 46 4 C 1S -0.00893 0.00930 0.02908 0.02170 0.02629 47 2S -0.08536 -0.05756 -0.18625 0.03479 -0.02400 48 2PX -0.02785 -0.31448 -0.00974 -0.32417 -0.16979 49 2PY -0.08443 -0.13237 -0.06475 0.14502 -0.05267 50 2PZ -0.07116 -0.07122 -0.13891 0.12563 -0.36227 51 3S 0.15660 -0.30046 0.35867 -0.46941 0.01199 52 3PX 0.07458 0.28578 0.07163 0.30992 0.15371 53 3PY 0.26316 -0.03625 0.04304 -0.97338 0.04437 54 3PZ 0.24194 -0.53943 -0.00882 -0.40657 0.12396 55 4XX 0.00089 0.00089 0.00583 0.01250 -0.01639 56 4YY -0.00428 -0.01011 -0.03164 -0.02121 0.03422 57 4ZZ -0.01257 0.00557 0.03949 0.02514 0.01696 58 4XY 0.02284 -0.02062 0.02104 -0.01567 -0.01089 59 4XZ -0.01227 0.00579 0.05175 -0.02293 0.04421 60 4YZ 0.00251 0.01000 0.01164 0.02275 0.01009 61 5 C 1S -0.00575 -0.03423 -0.03173 -0.01268 -0.05546 62 2S -0.12948 0.03398 -0.25533 -0.05680 0.18081 63 2PX -0.27839 -0.22396 0.28201 -0.07760 -0.04374 64 2PY -0.05181 -0.00491 -0.17025 -0.15601 0.20110 65 2PZ 0.11108 0.03192 -0.37529 -0.06265 -0.11232 66 3S -0.08463 0.46107 0.36779 0.53629 -0.25881 67 3PX 0.24711 0.02231 -0.26717 -0.01741 -0.05763 68 3PY 0.07628 -0.24452 0.10793 0.23185 -0.45538 69 3PZ 0.01330 -0.70397 0.43473 -0.23777 -0.19062 70 4XX 0.00724 0.01971 0.00895 0.02719 0.03743 71 4YY -0.02014 -0.00672 -0.04866 -0.03030 -0.04946 72 4ZZ -0.01915 -0.03027 -0.06212 -0.00618 -0.02546 73 4XY -0.00813 0.00553 0.03206 0.00824 -0.00424 74 4XZ -0.02572 0.00223 -0.07268 0.02848 -0.02730 75 4YZ -0.00021 -0.00217 -0.00732 0.02141 -0.01834 76 6 C 1S -0.00581 0.03421 -0.03173 -0.01264 0.05547 77 2S -0.12938 -0.03435 -0.25536 -0.05689 -0.18080 78 2PX -0.27894 0.22337 0.28201 -0.07754 0.04380 79 2PY 0.05194 -0.00477 0.17026 0.15608 0.20103 80 2PZ 0.11114 -0.03167 -0.37524 -0.06255 0.11236 81 3S -0.08382 -0.46125 0.36791 0.53624 0.25853 82 3PX 0.24724 -0.02178 -0.26719 -0.01734 0.05763 83 3PY -0.07584 -0.24476 -0.10796 -0.23224 -0.45529 84 3PZ 0.01188 0.70400 0.43459 -0.23738 0.19073 85 4XX 0.00727 -0.01969 0.00896 0.02717 -0.03745 86 4YY -0.02013 0.00667 -0.04867 -0.03028 0.04947 87 4ZZ -0.01922 0.03022 -0.06212 -0.00616 0.02546 88 4XY 0.00811 0.00555 -0.03206 -0.00824 -0.00423 89 4XZ -0.02570 -0.00229 -0.07268 0.02850 0.02728 90 4YZ 0.00021 -0.00216 0.00732 -0.02142 -0.01831 91 7 H 1S -0.04961 -0.01782 -0.06018 -0.04101 -0.15374 92 2S 0.08914 0.05278 0.08311 -0.42042 0.05214 93 8 H 1S -0.04368 0.01055 -0.09633 0.10366 -0.02477 94 2S 0.00636 -0.09281 -0.08772 0.14018 0.04381 95 9 H 1S -0.04369 -0.01067 -0.09633 0.10364 0.02478 96 2S 0.00620 0.09282 -0.08773 0.14013 -0.04392 97 10 H 1S -0.04970 0.01773 -0.06015 -0.04092 0.15381 98 2S 0.08918 -0.05257 0.08314 -0.42044 -0.05193 99 11 H 1S -0.05389 -0.07893 -0.31626 -0.09196 -0.17403 100 2S -0.01684 0.21879 -0.00294 0.11512 0.10984 101 12 H 1S -0.05399 0.07882 -0.31626 -0.09185 0.17412 102 2S -0.01638 -0.21886 -0.00293 0.11496 -0.10994 103 13 C 1S -0.01711 0.01932 -0.01706 -0.00680 -0.02228 104 2S -0.29002 0.05915 -0.03845 -0.11545 -0.01577 105 2PX -0.15330 0.40967 0.01952 0.05573 -0.07505 106 2PY 0.17085 0.32181 0.18695 -0.12294 -0.33185 107 2PZ -0.13861 0.13198 0.03315 -0.06759 -0.14269 108 3S 0.16009 -0.37716 -0.12928 0.36415 -0.14450 109 3PX 0.44331 -1.05076 -0.00351 0.00403 0.24998 110 3PY -0.46832 -0.06500 -0.39704 0.31375 0.76166 111 3PZ 0.24988 -0.11168 0.04082 -0.04642 0.13347 112 4XX -0.01768 -0.03018 -0.01017 0.01022 0.04523 113 4YY -0.04860 0.05334 -0.02622 0.00996 -0.06453 114 4ZZ 0.02177 -0.02936 -0.00096 -0.03994 0.00359 115 4XY 0.03363 0.00082 -0.00221 0.00516 -0.00137 116 4XZ -0.02815 -0.00449 -0.00236 -0.01022 -0.00387 117 4YZ 0.02368 -0.01272 0.00916 0.05940 0.00981 118 14 C 1S -0.01706 -0.01936 -0.01706 -0.00680 0.02229 119 2S -0.28998 -0.05982 -0.03846 -0.11545 0.01581 120 2PX -0.15238 -0.41007 0.01949 0.05568 0.07502 121 2PY -0.17157 0.32144 -0.18699 0.12281 -0.33185 122 2PZ -0.13845 -0.13234 0.03313 -0.06746 0.14268 123 3S 0.15946 0.37755 -0.12913 0.36455 0.14440 124 3PX 0.44100 1.05186 -0.00341 0.00420 -0.24997 125 3PY 0.46841 -0.06398 0.39721 -0.31317 0.76171 126 3PZ 0.24993 0.11231 0.04098 -0.04646 -0.13340 127 4XX -0.01774 0.03014 -0.01018 0.01020 -0.04524 128 4YY -0.04848 -0.05346 -0.02621 0.00998 0.06453 129 4ZZ 0.02170 0.02941 -0.00096 -0.03994 -0.00357 130 4XY -0.03363 0.00074 0.00221 -0.00516 -0.00138 131 4XZ -0.02816 0.00443 -0.00235 -0.01021 0.00388 132 4YZ -0.02365 -0.01277 -0.00916 -0.05940 0.00985 133 15 H 1S -0.08018 0.11273 -0.04670 -0.30016 -0.19564 134 2S 0.34589 -0.08402 0.19254 -0.04782 -0.13948 135 16 H 1S -0.07991 -0.11285 -0.04668 -0.30007 0.19582 136 2S 0.34569 0.08476 0.19263 -0.04765 0.13948 137 17 H 1S -0.05010 0.00908 -0.15018 0.03704 0.02388 138 2S -0.05611 -0.08841 -0.01944 0.23081 -0.03219 139 18 H 1S -0.05004 -0.00918 -0.15019 0.03701 -0.02390 140 2S -0.05623 0.08828 -0.01948 0.23079 0.03208 141 19 C 1S -0.01338 -0.00001 -0.00394 -0.00911 0.00001 142 2S 0.13389 0.00013 0.01478 0.00611 0.00000 143 2PX -0.31948 -0.00033 -0.04697 -0.11423 0.00004 144 2PY 0.00033 -0.28184 0.00000 -0.00005 0.00401 145 2PZ -0.28026 -0.00027 -0.03454 -0.08454 0.00002 146 3S -0.20406 -0.00020 0.07410 0.04469 -0.00004 147 3PX 1.22959 0.00133 0.08594 0.44146 -0.00014 148 3PY -0.00051 0.46354 0.00000 0.00009 -0.04086 149 3PZ 0.95429 0.00096 0.09782 0.31175 -0.00009 150 4XX 0.02724 0.00003 -0.00285 0.01225 0.00000 151 4YY -0.03109 -0.00003 0.00298 0.02451 -0.00001 152 4ZZ -0.03339 -0.00003 -0.00043 -0.05073 0.00001 153 4XY 0.00001 -0.00163 0.00000 -0.00001 -0.00914 154 4XZ 0.03160 0.00004 0.00663 0.01390 0.00000 155 4YZ -0.00002 0.02010 0.00000 0.00000 0.00020 156 20 O 1S 0.00071 -0.00088 0.00393 0.00281 0.00559 157 2S -0.14465 0.07508 -0.02419 -0.12857 -0.01186 158 2PX -0.02954 0.06677 0.01762 0.02360 -0.08604 159 2PY 0.05399 0.03371 0.03974 -0.12472 -0.05803 160 2PZ -0.11945 0.08357 0.00200 -0.03879 0.05791 161 3S 0.41811 0.12208 0.05899 0.22955 -0.23290 162 3PX 0.02828 -0.06891 -0.02946 -0.00896 0.13486 163 3PY -0.09397 -0.04916 0.06801 -0.04125 0.00772 164 3PZ 0.04621 -0.16703 -0.01205 0.04070 0.02847 165 4XX -0.04439 0.04129 0.00667 -0.04046 -0.03514 166 4YY -0.01083 0.01300 -0.00891 -0.03626 0.01874 167 4ZZ -0.05724 0.04081 -0.00433 -0.04196 0.00243 168 4XY -0.02361 0.03589 0.00069 -0.02321 -0.00373 169 4XZ -0.02224 0.05860 0.01145 -0.00161 -0.02440 170 4YZ -0.01672 0.02155 0.00409 -0.00721 -0.00298 171 21 O 1S 0.00071 0.00088 0.00393 0.00281 -0.00559 172 2S -0.14449 -0.07536 -0.02417 -0.12858 0.01195 173 2PX -0.02939 -0.06686 0.01761 0.02363 0.08602 174 2PY -0.05403 0.03362 -0.03974 0.12466 -0.05808 175 2PZ -0.11930 -0.08382 0.00200 -0.03883 -0.05788 176 3S 0.41825 -0.12134 0.05889 0.22963 0.23270 177 3PX 0.02819 0.06901 -0.02944 -0.00897 -0.13483 178 3PY 0.09405 -0.04900 -0.06803 0.04125 0.00771 179 3PZ 0.04586 0.16716 -0.01203 0.04075 -0.02850 180 4XX -0.04432 -0.04138 0.00667 -0.04044 0.03516 181 4YY -0.01080 -0.01301 -0.00891 -0.03627 -0.01871 182 4ZZ -0.05715 -0.04093 -0.00433 -0.04197 -0.00240 183 4XY 0.02354 0.03594 -0.00069 0.02321 -0.00374 184 4XZ -0.02213 -0.05867 0.01145 -0.00161 0.02439 185 4YZ 0.01667 0.02158 -0.00409 0.00721 -0.00298 186 22 H 1S -0.20341 -0.00024 -0.03743 -0.10412 0.00004 187 2S -0.10958 -0.00013 0.00858 -0.05190 0.00002 188 23 H 1S -0.23758 -0.00023 -0.02167 -0.22000 0.00007 189 2S -0.56461 -0.00061 -0.08107 -0.10702 0.00004 81 82 83 84 85 V V V V V Eigenvalues -- 0.65171 0.68028 0.69177 0.72548 0.73815 1 1 C 1S 0.01397 -0.00842 -0.01429 -0.00263 -0.00059 2 2S -0.21848 0.01749 0.19796 0.20498 -0.02598 3 2PX 0.26827 0.02125 0.00021 -0.60140 0.31954 4 2PY 0.18278 0.00750 -0.30009 0.00470 -0.13162 5 2PZ -0.06297 -0.03472 -0.04322 -0.05530 -0.20367 6 3S 0.74007 -0.24374 -0.43021 -0.65670 -0.46648 7 3PX -0.39129 -0.13868 0.38481 1.28401 -0.57624 8 3PY -0.61099 0.01715 0.67446 -0.02751 0.44618 9 3PZ -0.24665 0.38552 -0.09341 0.44606 -0.10096 10 4XX -0.00162 0.01036 0.01114 -0.01101 -0.01417 11 4YY 0.01557 -0.00524 -0.03446 0.03788 0.00752 12 4ZZ -0.01441 -0.00481 0.01711 -0.00588 -0.01531 13 4XY -0.00391 0.02113 0.01553 0.00185 -0.02189 14 4XZ 0.03869 -0.02207 0.00296 -0.00526 -0.01398 15 4YZ 0.01260 0.02804 -0.00586 -0.01375 -0.01524 16 2 C 1S -0.03344 -0.01268 -0.00232 0.02057 0.00226 17 2S 0.36319 0.14244 0.06150 -0.07659 -0.02996 18 2PX 0.18185 0.05329 0.11949 -0.02752 -0.17422 19 2PY -0.43153 -0.38021 -0.03937 -0.27247 0.05969 20 2PZ 0.18921 0.00878 -0.21923 -0.14519 -0.11634 21 3S -1.35460 -0.49360 0.19871 0.88301 0.04545 22 3PX -0.73043 -0.17918 -0.18197 0.18449 0.57234 23 3PY 1.10594 1.17790 0.02551 0.60362 -0.56081 24 3PZ -0.70714 -0.22577 0.55635 0.47791 0.48931 25 4XX 0.00855 0.02160 -0.02303 0.02159 -0.01864 26 4YY -0.03530 -0.03474 0.01660 0.01567 0.00760 27 4ZZ 0.01897 0.01539 0.02914 -0.00282 0.01239 28 4XY -0.00596 -0.00587 0.08187 0.00065 0.00116 29 4XZ -0.00446 0.02043 0.01862 0.04490 -0.02132 30 4YZ -0.00854 0.00059 -0.01216 0.02206 -0.00453 31 3 C 1S 0.03344 0.01268 -0.00232 0.02057 -0.00225 32 2S -0.36319 -0.14246 0.06157 -0.07659 0.02996 33 2PX -0.18181 -0.05326 0.11960 -0.02754 0.17414 34 2PY -0.43155 -0.38020 0.03944 0.27256 0.05974 35 2PZ -0.18932 -0.00885 -0.21916 -0.14517 0.11637 36 3S 1.35462 0.49366 0.19838 0.88299 -0.04550 37 3PX 0.73035 0.17909 -0.18242 0.18453 -0.57211 38 3PY 1.10601 1.17786 -0.02582 -0.60400 -0.56084 39 3PZ 0.70749 0.22601 0.55594 0.47788 -0.48953 40 4XX -0.00854 -0.02160 -0.02302 0.02160 0.01865 41 4YY 0.03529 0.03474 0.01659 0.01567 -0.00760 42 4ZZ -0.01897 -0.01539 0.02914 -0.00282 -0.01239 43 4XY -0.00599 -0.00587 -0.08188 -0.00065 0.00118 44 4XZ 0.00446 -0.02043 0.01862 0.04491 0.02132 45 4YZ -0.00854 0.00060 0.01216 -0.02206 -0.00454 46 4 C 1S -0.01397 0.00842 -0.01428 -0.00264 0.00059 47 2S 0.21851 -0.01749 0.19789 0.20498 0.02601 48 2PX -0.26833 -0.02134 0.00016 -0.60149 -0.31946 49 2PY 0.18285 0.00749 0.30001 -0.00470 -0.13171 50 2PZ 0.06294 0.03477 -0.04328 -0.05529 0.20348 51 3S -0.74026 0.24371 -0.42979 -0.65668 0.46663 52 3PX 0.39139 0.13887 0.38483 1.28423 0.57606 53 3PY -0.61131 0.01714 -0.67404 0.02752 0.44655 54 3PZ 0.24658 -0.38563 -0.09345 0.44628 0.10140 55 4XX 0.00162 -0.01036 0.01113 -0.01102 0.01415 56 4YY -0.01558 0.00524 -0.03445 0.03788 -0.00750 57 4ZZ 0.01443 0.00481 0.01712 -0.00588 0.01531 58 4XY -0.00391 0.02113 -0.01554 -0.00186 -0.02190 59 4XZ -0.03869 0.02207 0.00297 -0.00526 0.01397 60 4YZ 0.01261 0.02804 0.00585 0.01375 -0.01523 61 5 C 1S 0.02705 0.01105 -0.00309 -0.00262 -0.01280 62 2S -0.03192 0.07470 0.11115 -0.06391 0.01150 63 2PX -0.20961 0.42528 -0.03935 0.10123 0.28309 64 2PY -0.11673 -0.02750 0.03274 -0.01835 0.22131 65 2PZ 0.17568 -0.32686 0.09959 -0.03112 -0.05324 66 3S 0.27780 -0.33997 0.06815 -0.21080 -0.31281 67 3PX 0.34099 -0.67917 -0.04611 -0.30916 -0.49904 68 3PY 0.37545 -0.37669 0.06221 0.11393 -0.00566 69 3PZ -0.24945 0.65714 -0.30904 0.15584 0.61361 70 4XX -0.00578 -0.00644 -0.00539 0.00330 0.00988 71 4YY 0.02391 -0.00064 0.01209 -0.01485 -0.02902 72 4ZZ 0.01604 0.01299 0.00241 -0.00506 -0.00717 73 4XY 0.00470 -0.00628 -0.00836 0.00299 0.00715 74 4XZ 0.04811 -0.00091 0.02597 -0.00398 -0.00669 75 4YZ -0.00861 -0.00424 0.05508 -0.02041 0.01716 76 6 C 1S -0.02706 -0.01105 -0.00307 -0.00261 0.01280 77 2S 0.03190 -0.07470 0.11108 -0.06392 -0.01146 78 2PX 0.20959 -0.42524 -0.03934 0.10120 -0.28303 79 2PY -0.11666 -0.02753 -0.03269 0.01846 0.22130 80 2PZ -0.17572 0.32685 0.09964 -0.03115 0.05316 81 3S -0.27763 0.33999 0.06853 -0.21063 0.31254 82 3PX -0.34100 0.67908 -0.04611 -0.30912 0.49911 83 3PY 0.37534 -0.37665 -0.06240 -0.11399 -0.00560 84 3PZ 0.24940 -0.65718 -0.30915 0.15573 -0.61333 85 4XX 0.00579 0.00643 -0.00540 0.00329 -0.00988 86 4YY -0.02392 0.00064 0.01211 -0.01484 0.02902 87 4ZZ -0.01605 -0.01298 0.00242 -0.00506 0.00716 88 4XY 0.00470 -0.00628 0.00836 -0.00299 0.00716 89 4XZ -0.04811 0.00092 0.02598 -0.00398 0.00670 90 4YZ -0.00862 -0.00424 -0.05508 0.02041 0.01719 91 7 H 1S 0.00794 -0.11807 -0.09503 0.08249 0.11911 92 2S 0.08404 0.02832 -0.18103 -0.03274 -0.15552 93 8 H 1S -0.16704 -0.09446 -0.26507 0.14315 0.00002 94 2S -0.29320 -0.23793 0.07197 -0.08446 0.29277 95 9 H 1S 0.16702 0.09443 -0.26510 0.14317 0.00016 96 2S 0.29324 0.23795 0.07186 -0.08453 -0.29280 97 10 H 1S -0.00797 0.11807 -0.09499 0.08246 -0.11906 98 2S -0.08414 -0.02836 -0.18091 -0.03274 0.15567 99 11 H 1S 0.12493 0.04827 -0.07862 -0.01079 -0.11888 100 2S -0.07850 -0.20187 0.22970 -0.01110 -0.02332 101 12 H 1S -0.12500 -0.04824 -0.07857 -0.01074 0.11891 102 2S 0.07856 0.20189 0.22969 -0.01109 0.02313 103 13 C 1S -0.00301 0.01236 -0.01251 0.01721 -0.00356 104 2S -0.14489 -0.01087 0.24294 0.17818 -0.30947 105 2PX -0.25111 0.24592 0.00245 0.08646 -0.33629 106 2PY 0.09192 0.03579 0.19383 0.05975 0.35315 107 2PZ -0.00408 -0.02759 0.30361 -0.10751 0.10838 108 3S 0.82820 -0.15687 -0.58334 -0.73294 1.81405 109 3PX 0.69242 -0.66917 -0.20409 -0.10493 0.96941 110 3PY -0.46498 -0.11381 -0.42027 -0.34479 -1.05977 111 3PZ 0.46829 -0.05539 -0.52449 -0.00363 0.36083 112 4XX -0.01583 -0.02125 -0.02834 -0.00625 -0.02784 113 4YY 0.01912 0.00451 0.00311 0.01199 0.05515 114 4ZZ -0.00199 0.00772 0.03119 0.02418 -0.01515 115 4XY 0.00552 -0.00003 -0.01239 -0.04183 0.01507 116 4XZ 0.01721 -0.01094 -0.01008 -0.00442 0.00249 117 4YZ -0.00195 -0.00793 0.01281 -0.01984 0.00172 118 14 C 1S 0.00301 -0.01236 -0.01251 0.01722 0.00355 119 2S 0.14491 0.01087 0.24293 0.17822 0.30953 120 2PX 0.25114 -0.24592 0.00240 0.08653 0.33620 121 2PY 0.09190 0.03579 -0.19384 -0.05970 0.35320 122 2PZ 0.00413 0.02757 0.30362 -0.10753 -0.10829 123 3S -0.82825 0.15681 -0.58326 -0.73331 -1.81382 124 3PX -0.69246 0.66921 -0.20398 -0.10518 -0.96927 125 3PY -0.46496 -0.11380 0.42041 0.34460 -1.06002 126 3PZ -0.46836 0.05540 -0.52457 -0.00380 -0.36084 127 4XX 0.01583 0.02126 -0.02835 -0.00625 0.02783 128 4YY -0.01911 -0.00450 0.00311 0.01198 -0.05514 129 4ZZ 0.00199 -0.00772 0.03119 0.02418 0.01513 130 4XY 0.00552 -0.00003 0.01239 0.04183 0.01501 131 4XZ -0.01721 0.01094 -0.01008 -0.00442 -0.00248 132 4YZ -0.00196 -0.00793 -0.01281 0.01985 0.00170 133 15 H 1S 0.03767 0.14251 -0.09264 0.15539 0.00474 134 2S 0.30782 -0.04328 0.05760 0.10479 0.30459 135 16 H 1S -0.03776 -0.14254 -0.09262 0.15537 -0.00493 136 2S -0.30778 0.04329 0.05762 0.10469 -0.30451 137 17 H 1S -0.08925 -0.09929 0.11474 0.01211 0.17248 138 2S -0.27917 -0.27599 0.11299 0.12622 0.24091 139 18 H 1S 0.08929 0.09931 0.11469 0.01206 -0.17250 140 2S 0.27922 0.27600 0.11285 0.12619 -0.24092 141 19 C 1S 0.00000 0.00000 -0.00618 0.02052 0.00000 142 2S 0.00000 0.00000 0.09210 0.00946 0.00001 143 2PX 0.00000 0.00000 0.01963 -0.03796 0.00005 144 2PY -0.01459 0.05937 -0.00001 0.00001 0.04078 145 2PZ -0.00003 0.00000 -0.15447 0.04669 -0.00008 146 3S 0.00002 0.00000 -0.06235 -0.10403 0.00002 147 3PX 0.00000 0.00002 -0.30977 -0.03014 -0.00017 148 3PY 0.01175 -0.09566 0.00002 -0.00005 -0.17807 149 3PZ 0.00009 0.00002 0.41038 -0.24252 0.00026 150 4XX 0.00000 0.00000 -0.00404 -0.01179 0.00001 151 4YY 0.00001 0.00000 0.02020 -0.00830 0.00002 152 4ZZ -0.00001 0.00000 -0.01101 0.04668 -0.00002 153 4XY -0.00650 0.01355 0.00000 0.00000 -0.00509 154 4XZ 0.00000 0.00000 -0.05211 0.01091 -0.00002 155 4YZ -0.00623 -0.00341 0.00000 0.00000 -0.00593 156 20 O 1S 0.00306 -0.00532 -0.00255 -0.01048 0.00591 157 2S 0.08953 -0.08653 -0.03185 0.03914 0.05296 158 2PX -0.07769 0.11960 0.13654 0.13292 -0.06780 159 2PY -0.03030 0.05698 0.09921 0.07874 -0.01610 160 2PZ 0.01280 -0.13668 -0.09672 -0.01339 0.01193 161 3S -0.51417 0.46027 0.39355 0.21367 -0.50775 162 3PX 0.13521 -0.12466 -0.21863 -0.22015 0.19601 163 3PY 0.08223 -0.06049 -0.05742 -0.05992 0.10751 164 3PZ 0.06453 0.00466 -0.05046 -0.05640 0.12981 165 4XX 0.01615 -0.00965 0.03325 0.01995 0.01823 166 4YY 0.02506 -0.03829 -0.02544 0.01238 -0.00105 167 4ZZ 0.01864 -0.02237 -0.01076 -0.00368 0.02302 168 4XY -0.00929 0.00119 0.00983 0.00298 -0.02225 169 4XZ -0.01857 0.00571 0.04168 -0.00043 -0.02491 170 4YZ -0.02211 0.01684 0.00350 0.02438 -0.04002 171 21 O 1S -0.00306 0.00532 -0.00255 -0.01048 -0.00590 172 2S -0.08957 0.08652 -0.03186 0.03912 -0.05298 173 2PX 0.07772 -0.11960 0.13654 0.13294 0.06775 174 2PY -0.03028 0.05698 -0.09922 -0.07873 -0.01596 175 2PZ -0.01282 0.13669 -0.09672 -0.01338 -0.01195 176 3S 0.51427 -0.46025 0.39358 0.21382 0.50755 177 3PX -0.13524 0.12465 -0.21866 -0.22022 -0.19587 178 3PY 0.08223 -0.06048 0.05741 0.05993 0.10737 179 3PZ -0.06455 -0.00466 -0.05046 -0.05645 -0.12981 180 4XX -0.01616 0.00965 0.03325 0.01995 -0.01823 181 4YY -0.02508 0.03829 -0.02545 0.01237 0.00102 182 4ZZ -0.01865 0.02237 -0.01077 -0.00369 -0.02301 183 4XY -0.00929 0.00119 -0.00983 -0.00298 -0.02223 184 4XZ 0.01858 -0.00570 0.04167 -0.00043 0.02492 185 4YZ -0.02211 0.01684 -0.00350 -0.02439 -0.03999 186 22 H 1S 0.00000 0.00000 0.20243 0.11879 0.00003 187 2S 0.00003 -0.00001 0.17284 -0.04188 0.00010 188 23 H 1S -0.00004 -0.00001 -0.13335 0.27276 -0.00014 189 2S -0.00003 -0.00001 -0.03648 -0.00131 -0.00001 86 87 88 89 90 V V V V V Eigenvalues -- 0.74712 0.76305 0.80486 0.81304 0.82473 1 1 C 1S 0.01330 0.00255 0.01209 -0.01071 -0.00455 2 2S 0.02121 0.13460 -0.15462 0.27163 -0.12698 3 2PX 0.05416 0.03431 0.34001 -0.02889 0.08317 4 2PY -0.28881 -0.10261 0.08668 -0.12295 0.03058 5 2PZ -0.05075 -0.55737 -0.16222 0.18854 -0.06290 6 3S -0.25843 0.13584 0.58132 -0.73567 0.49470 7 3PX -0.13915 0.12721 -1.21177 0.01498 -0.14552 8 3PY 1.04296 -0.01028 -0.02328 0.13480 -0.10992 9 3PZ -0.15735 1.26028 -0.06884 -0.78511 0.23319 10 4XX 0.01095 -0.03178 0.02418 -0.00885 0.00132 11 4YY -0.03193 0.02717 -0.03336 0.01844 -0.01718 12 4ZZ 0.01939 0.03467 0.01518 -0.00201 0.00396 13 4XY -0.00147 -0.00034 0.01275 0.00435 -0.00288 14 4XZ 0.00290 0.00951 0.01782 0.00125 -0.00678 15 4YZ -0.00555 -0.04400 0.00465 0.01691 -0.00799 16 2 C 1S -0.00491 0.02120 -0.00061 0.00547 -0.00248 17 2S 0.06884 0.08085 -0.01306 0.05602 0.04205 18 2PX -0.05012 -0.18922 -0.01355 -0.01727 0.02752 19 2PY 0.14832 -0.13648 0.22718 0.00290 0.03279 20 2PZ -0.05480 -0.02904 0.38739 -0.06991 -0.03270 21 3S -0.26743 0.14596 0.07855 -0.35968 -0.14355 22 3PX 0.22072 0.65372 -0.23006 -0.01033 -0.03073 23 3PY -0.45952 0.15070 -1.04904 -0.17375 -0.05949 24 3PZ 0.30547 0.14096 -1.30886 0.19105 -0.01607 25 4XX 0.00634 0.02778 -0.04700 0.02609 0.00361 26 4YY -0.01690 0.00218 0.01877 -0.00963 0.00598 27 4ZZ 0.01475 0.00979 0.02143 -0.00801 -0.00600 28 4XY 0.04705 -0.00062 0.00244 0.00565 -0.01016 29 4XZ -0.01872 0.00569 -0.01295 -0.00611 -0.01203 30 4YZ 0.02501 0.04248 -0.01035 0.00551 0.01622 31 3 C 1S -0.00491 0.02120 0.00062 0.00547 -0.00248 32 2S 0.06885 0.08088 0.01307 0.05599 0.04211 33 2PX -0.04998 -0.18924 0.01350 -0.01732 0.02770 34 2PY -0.14834 0.13639 0.22722 -0.00290 -0.03282 35 2PZ -0.05477 -0.02904 -0.38732 -0.06982 -0.03289 36 3S -0.26749 0.14592 -0.07878 -0.35954 -0.14355 37 3PX 0.22019 0.65378 0.23012 -0.01022 -0.03126 38 3PY 0.45941 -0.15022 -1.04905 0.17385 0.05971 39 3PZ 0.30527 0.14108 1.30872 0.19088 -0.01554 40 4XX 0.00635 0.02777 0.04700 0.02608 0.00361 41 4YY -0.01690 0.00220 -0.01877 -0.00963 0.00599 42 4ZZ 0.01474 0.00978 -0.02143 -0.00800 -0.00601 43 4XY -0.04704 0.00063 0.00243 -0.00565 0.01016 44 4XZ -0.01872 0.00569 0.01295 -0.00611 -0.01202 45 4YZ -0.02501 -0.04248 -0.01033 -0.00551 -0.01622 46 4 C 1S 0.01330 0.00256 -0.01210 -0.01071 -0.00454 47 2S 0.02120 0.13452 0.15468 0.27157 -0.12696 48 2PX 0.05405 0.03451 -0.34001 -0.02883 0.08315 49 2PY 0.28877 0.10271 0.08672 0.12295 -0.03056 50 2PZ -0.05065 -0.55742 0.16225 0.18846 -0.06288 51 3S -0.25807 0.13590 -0.58149 -0.73574 0.49456 52 3PX -0.13898 0.12679 1.21170 0.01484 -0.14540 53 3PY -1.04270 0.00994 -0.02338 -0.13490 0.10969 54 3PZ -0.15750 1.26011 0.06858 -0.78505 0.23291 55 4XX 0.01095 -0.03178 -0.02419 -0.00885 0.00133 56 4YY -0.03193 0.02716 0.03337 0.01844 -0.01719 57 4ZZ 0.01940 0.03467 -0.01518 -0.00202 0.00396 58 4XY 0.00146 0.00035 0.01275 -0.00436 0.00288 59 4XZ 0.00291 0.00951 -0.01783 0.00125 -0.00677 60 4YZ 0.00554 0.04401 0.00464 -0.01691 0.00799 61 5 C 1S -0.01223 -0.02002 0.02024 0.01430 0.00355 62 2S 0.02243 0.21869 -0.05084 -0.07757 -0.04129 63 2PX -0.22106 -0.07106 0.06549 0.17873 -0.09746 64 2PY -0.11383 -0.16092 0.17428 0.23610 0.00279 65 2PZ 0.05010 -0.20233 -0.02546 -0.05898 -0.06323 66 3S 0.27092 -0.95289 -0.57491 0.97459 -0.19763 67 3PX 0.16994 0.23196 -0.28362 -0.25690 0.19304 68 3PY 0.25421 0.45423 -0.64328 -0.65036 0.08989 69 3PZ -0.39397 0.45518 0.66260 -0.05504 0.20502 70 4XX 0.02255 0.02449 -0.00099 -0.04548 0.00859 71 4YY -0.01616 -0.00378 -0.02834 0.01700 -0.00641 72 4ZZ -0.00169 -0.02143 0.02642 0.02660 -0.00919 73 4XY 0.00061 -0.02103 0.00259 0.02250 -0.01103 74 4XZ -0.00215 0.00216 0.01637 0.00749 0.01044 75 4YZ 0.05009 -0.05560 -0.00007 0.02723 -0.02498 76 6 C 1S -0.01222 -0.02003 -0.02025 0.01431 0.00354 77 2S 0.02243 0.21872 0.05085 -0.07763 -0.04117 78 2PX -0.22121 -0.07097 -0.06548 0.17875 -0.09751 79 2PY 0.11390 0.16080 0.17423 -0.23616 -0.00294 80 2PZ 0.05016 -0.20229 0.02549 -0.05905 -0.06321 81 3S 0.27105 -0.95318 0.57521 0.97449 -0.19830 82 3PX 0.17015 0.23180 0.28358 -0.25691 0.19330 83 3PY -0.25426 -0.45418 -0.64302 0.65057 -0.08953 84 3PZ -0.39430 0.45531 -0.66273 -0.05455 0.20511 85 4XX 0.02255 0.02450 0.00098 -0.04549 0.00860 86 4YY -0.01614 -0.00380 0.02835 0.01699 -0.00644 87 4ZZ -0.00169 -0.02142 -0.02642 0.02660 -0.00918 88 4XY -0.00060 0.02102 0.00257 -0.02250 0.01103 89 4XZ -0.00214 0.00216 -0.01638 0.00749 0.01045 90 4YZ -0.05009 0.05560 -0.00008 -0.02723 0.02498 91 7 H 1S -0.03173 0.13873 -0.02175 0.04550 -0.05993 92 2S -0.43294 -0.05343 0.10149 0.00586 0.03177 93 8 H 1S -0.05682 0.24706 -0.19036 0.11712 0.02688 94 2S 0.20381 0.20487 0.36155 -0.02064 -0.04343 95 9 H 1S -0.05684 0.24703 0.19034 0.11706 0.02687 96 2S 0.20363 0.20500 -0.36141 -0.02049 -0.04370 97 10 H 1S -0.03175 0.13880 0.02177 0.04553 -0.05993 98 2S -0.43286 -0.05355 -0.10152 0.00578 0.03172 99 11 H 1S -0.15963 -0.03605 0.01132 0.02833 0.08465 100 2S 0.32040 -0.11195 -0.43472 -0.20998 -0.17848 101 12 H 1S -0.15958 -0.03612 -0.01141 0.02835 0.08464 102 2S 0.32044 -0.11194 0.43475 -0.21024 -0.17859 103 13 C 1S 0.00483 -0.00630 -0.00772 0.00233 -0.02180 104 2S -0.13205 0.14667 0.06511 0.03768 0.01809 105 2PX -0.01093 -0.16299 0.14948 -0.09572 -0.02927 106 2PY 0.02964 -0.09322 -0.45785 0.11424 -0.01708 107 2PZ -0.02774 0.20282 0.16800 -0.02381 -0.01179 108 3S 0.12719 0.23450 -1.02551 -0.13381 0.06228 109 3PX -0.12385 0.10724 -0.61647 0.23521 0.04004 110 3PY -0.12475 0.32942 1.70497 -0.30803 0.11655 111 3PZ 0.06554 -0.18946 -0.36396 0.14833 -0.05698 112 4XX -0.01210 -0.02358 0.01204 0.02510 -0.04626 113 4YY -0.02135 0.03119 -0.07974 -0.01740 0.01784 114 4ZZ 0.01807 0.00370 0.02497 0.02679 -0.01478 115 4XY -0.07011 0.03955 -0.00315 0.00070 0.00224 116 4XZ 0.02714 0.02692 0.01693 0.05695 -0.05356 117 4YZ -0.05114 -0.01242 -0.01771 -0.02223 0.02974 118 14 C 1S 0.00483 -0.00631 0.00772 0.00232 -0.02180 119 2S -0.13192 0.14649 -0.06511 0.03763 0.01819 120 2PX -0.01077 -0.16314 -0.14949 -0.09571 -0.02928 121 2PY -0.02943 0.09304 -0.45787 -0.11413 0.01699 122 2PZ -0.02769 0.20283 -0.16799 -0.02368 -0.01200 123 3S 0.12619 0.23564 1.02549 -0.13394 0.06254 124 3PX -0.12446 0.10774 0.61654 0.23507 0.04030 125 3PY 0.12404 -0.32872 1.70504 0.30757 -0.11586 126 3PZ 0.06505 -0.18907 0.36394 0.14800 -0.05622 127 4XX -0.01209 -0.02360 -0.01202 0.02509 -0.04625 128 4YY -0.02138 0.03122 0.07973 -0.01742 0.01786 129 4ZZ 0.01808 0.00369 -0.02497 0.02679 -0.01477 130 4XY 0.07012 -0.03955 -0.00314 -0.00070 -0.00224 131 4XZ 0.02713 0.02692 -0.01690 0.05695 -0.05355 132 4YZ 0.05114 0.01241 -0.01771 0.02224 -0.02975 133 15 H 1S 0.30469 0.03161 0.15998 0.11605 -0.23262 134 2S -0.30873 -0.22572 -0.76538 0.03738 0.12754 135 16 H 1S 0.30473 0.03161 -0.15991 0.11610 -0.23264 136 2S -0.30909 -0.22543 0.76530 0.03701 0.12815 137 17 H 1S 0.01820 0.08876 0.17674 -0.00379 -0.05362 138 2S 0.26099 0.15191 -0.54932 0.21732 0.07937 139 18 H 1S 0.01815 0.08883 -0.17663 -0.00370 -0.05367 140 2S 0.26090 0.15202 0.54928 0.21716 0.07976 141 19 C 1S -0.01032 -0.01308 -0.00001 -0.03637 0.04840 142 2S -0.06053 0.09792 -0.00004 -0.29444 0.17755 143 2PX -0.10444 0.07460 0.00004 0.33840 0.11410 144 2PY 0.00002 -0.00001 0.00342 -0.00002 -0.00003 145 2PZ 0.25446 -0.04924 -0.00001 -0.54437 -0.68789 146 3S 0.01804 -0.15520 0.00011 0.67903 -0.44942 147 3PX 0.66016 -0.20946 -0.00004 -0.61509 -0.35118 148 3PY -0.00009 0.00005 -0.07796 0.00006 0.00006 149 3PZ -0.78167 0.14731 0.00005 1.32620 1.42312 150 4XX -0.05434 -0.01378 -0.00001 -0.05381 -0.04505 151 4YY -0.05374 0.03190 0.00000 -0.02640 0.01358 152 4ZZ 0.06081 -0.01819 -0.00001 0.01011 0.11156 153 4XY 0.00000 0.00000 0.01158 0.00000 0.00000 154 4XZ 0.11368 -0.00893 0.00001 0.06823 0.07691 155 4YZ 0.00000 0.00000 0.01395 0.00000 0.00001 156 20 O 1S -0.01074 0.00577 0.00410 0.00802 -0.00382 157 2S -0.03468 -0.02261 -0.03047 -0.18142 0.17791 158 2PX -0.04327 -0.07609 -0.01808 -0.19284 0.17574 159 2PY 0.16250 -0.08080 0.01316 -0.04404 0.02577 160 2PZ 0.07623 0.00929 0.00091 -0.07582 0.20058 161 3S 0.25876 -0.07785 0.13725 0.00561 -0.14733 162 3PX -0.05308 0.11341 0.10038 0.26615 -0.11899 163 3PY -0.19175 0.03889 -0.12400 0.23162 -0.13618 164 3PZ 0.04972 0.02476 0.02617 -0.06398 -0.31843 165 4XX -0.00700 0.00828 -0.01902 -0.04715 0.07347 166 4YY 0.02040 -0.01747 0.02966 -0.06181 0.06073 167 4ZZ -0.04617 -0.01041 -0.01717 -0.05524 0.03654 168 4XY 0.01372 -0.00860 0.03109 0.02245 -0.03533 169 4XZ -0.03087 0.00714 0.00348 -0.03573 -0.00758 170 4YZ 0.03916 -0.01440 0.01024 0.03353 0.02397 171 21 O 1S -0.01074 0.00578 -0.00410 0.00802 -0.00382 172 2S -0.03471 -0.02256 0.03039 -0.18143 0.17794 173 2PX -0.04323 -0.07613 0.01797 -0.19284 0.17574 174 2PY -0.16251 0.08080 0.01317 0.04403 -0.02577 175 2PZ 0.07623 0.00929 -0.00093 -0.07581 0.20054 176 3S 0.25910 -0.07819 -0.13720 0.00567 -0.14754 177 3PX -0.05323 0.11354 -0.10026 0.26616 -0.11894 178 3PY 0.19184 -0.03895 -0.12407 -0.23160 0.13609 179 3PZ 0.04965 0.02482 -0.02615 -0.06395 -0.31842 180 4XX -0.00700 0.00829 0.01900 -0.04715 0.07348 181 4YY 0.02039 -0.01747 -0.02969 -0.06181 0.06072 182 4ZZ -0.04618 -0.01039 0.01714 -0.05524 0.03655 183 4XY -0.01374 0.00861 0.03108 -0.02246 0.03534 184 4XZ -0.03086 0.00713 -0.00349 -0.03573 -0.00759 185 4YZ -0.03918 0.01442 0.01024 -0.03353 -0.02397 186 22 H 1S -0.42989 -0.10575 -0.00011 -0.53910 -0.10219 187 2S -0.18977 0.23699 0.00008 1.03447 1.09346 188 23 H 1S 0.32967 -0.14093 -0.00006 0.00715 0.76025 189 2S -0.03566 0.06897 -0.00003 -1.06670 -1.32133 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84781 0.84911 0.85910 0.86660 1 1 C 1S -0.01295 0.01209 -0.00767 0.00058 -0.02483 2 2S 0.06642 -0.00517 -0.06928 0.09003 0.23060 3 2PX -0.13258 -0.14516 0.25009 -0.02746 0.02276 4 2PY -0.00032 0.17035 0.24155 -0.04595 0.23524 5 2PZ -0.00485 -0.02376 0.16203 0.01899 0.12382 6 3S -0.32118 -0.21132 1.44463 -0.06092 -0.78237 7 3PX 0.48945 0.32492 -1.39706 -0.19561 -0.30416 8 3PY -0.28811 -0.27638 -1.22483 0.00089 -0.25851 9 3PZ 0.74740 0.39169 -0.48603 -0.32988 -0.36026 10 4XX -0.03973 0.01097 -0.01073 0.01118 0.05055 11 4YY 0.04021 0.01006 -0.00026 -0.00269 -0.08246 12 4ZZ -0.01087 -0.00433 0.03241 0.00404 0.03978 13 4XY -0.00201 0.00964 -0.03195 -0.01346 -0.00921 14 4XZ -0.03136 -0.00029 0.00022 0.00554 0.00511 15 4YZ -0.00529 -0.00708 0.00127 -0.00983 0.04976 16 2 C 1S 0.00709 -0.00207 -0.00894 0.01127 0.00078 17 2S -0.15867 -0.23733 0.10990 0.18670 0.05344 18 2PX -0.38880 -0.16756 0.00300 -0.39055 -0.18615 19 2PY -0.22258 -0.09870 0.18005 0.04227 0.14424 20 2PZ 0.24027 0.31052 0.15363 0.28349 0.18839 21 3S 0.14397 0.88869 -0.87161 -0.75908 -0.07335 22 3PX 1.39281 0.18123 -0.25562 0.62106 0.42770 23 3PY 1.09147 0.44063 -0.92956 -0.32849 -0.51462 24 3PZ -0.41627 -0.45436 -1.15064 -0.36889 -0.85212 25 4XX 0.01279 -0.06161 0.03277 -0.02718 -0.00382 26 4YY -0.02647 -0.00721 0.02132 0.00211 0.01360 27 4ZZ -0.00695 0.03955 -0.06727 0.05612 -0.00073 28 4XY 0.00450 0.04178 -0.00436 0.07056 0.01465 29 4XZ -0.00591 0.02824 -0.04333 -0.02885 -0.00049 30 4YZ -0.00805 -0.08284 0.00594 -0.03947 0.00627 31 3 C 1S -0.00708 -0.00211 0.00894 0.01126 -0.00078 32 2S 0.15878 -0.23675 -0.11076 0.18670 -0.05345 33 2PX 0.38888 -0.16738 -0.00378 -0.39055 0.18624 34 2PY -0.22259 0.09779 0.18045 -0.04229 0.14430 35 2PZ -0.24045 0.31101 -0.15233 0.28340 -0.18844 36 3S -0.14454 0.88503 0.87487 -0.75938 0.07350 37 3PX -1.39296 0.17949 0.25649 0.62097 -0.42792 38 3PY 1.09164 -0.43633 -0.93138 0.32838 -0.51495 39 3PZ 0.41669 -0.45891 1.14866 -0.36865 0.85209 40 4XX -0.01276 -0.06149 -0.03302 -0.02717 0.00382 41 4YY 0.02647 -0.00713 -0.02134 0.00210 -0.01358 42 4ZZ 0.00693 0.03931 0.06744 0.05612 0.00072 43 4XY 0.00452 -0.04177 -0.00456 -0.07056 0.01466 44 4XZ 0.00589 0.02805 0.04343 -0.02888 0.00050 45 4YZ -0.00809 0.08280 0.00628 0.03945 0.00628 46 4 C 1S 0.01294 0.01206 0.00772 0.00058 0.02483 47 2S -0.06626 -0.00540 0.06928 0.09004 -0.23056 48 2PX 0.13257 -0.14407 -0.25065 -0.02743 -0.02277 49 2PY -0.00017 -0.17142 0.24083 0.04581 0.23509 50 2PZ 0.00502 -0.02321 -0.16216 0.01893 -0.12383 51 3S 0.32071 -0.20530 -1.44534 -0.06028 0.78234 52 3PX -0.48947 0.31904 1.39828 -0.19572 0.30422 53 3PY -0.28834 0.28136 -1.22346 -0.00010 -0.25805 54 3PZ -0.74818 0.38971 0.48760 -0.32959 0.36047 55 4XX 0.03973 0.01097 0.01077 0.01117 -0.05055 56 4YY -0.04020 0.01001 0.00030 -0.00267 0.08246 57 4ZZ 0.01086 -0.00418 -0.03242 0.00406 -0.03977 58 4XY -0.00201 -0.00951 -0.03198 0.01347 -0.00921 59 4XZ 0.03136 -0.00025 -0.00022 0.00554 -0.00510 60 4YZ -0.00531 0.00708 0.00130 0.00987 0.04977 61 5 C 1S 0.01250 -0.01442 -0.01507 0.00234 0.02009 62 2S -0.25396 0.11414 -0.04133 0.05291 -0.19904 63 2PX 0.03031 0.02735 0.33335 -0.01743 -0.18903 64 2PY -0.35207 -0.15115 -0.43467 0.10251 0.09689 65 2PZ -0.04056 0.08858 0.27562 -0.19385 -0.45526 66 3S 1.50891 -0.57828 1.44930 0.40454 -0.16892 67 3PX -0.19926 -0.11046 -1.39365 0.03553 0.57381 68 3PY 0.79548 0.32804 1.95047 -0.34658 -0.59515 69 3PZ -0.26983 -0.12081 -1.49197 0.25296 1.43846 70 4XX -0.01688 0.01196 -0.01000 -0.03510 -0.01869 71 4YY 0.04399 0.00403 0.06332 0.01869 -0.03643 72 4ZZ -0.02805 -0.01550 -0.01941 0.01808 0.00621 73 4XY -0.00167 -0.00060 -0.00842 0.02052 -0.01836 74 4XZ -0.02265 -0.01508 -0.00492 -0.01951 0.03007 75 4YZ 0.00642 0.00053 -0.00572 -0.00657 -0.04854 76 6 C 1S -0.01249 -0.01448 0.01501 0.00233 -0.02009 77 2S 0.25388 0.11409 0.04181 0.05288 0.19904 78 2PX -0.03024 0.02860 -0.33326 -0.01725 0.18901 79 2PY -0.35223 0.15254 -0.43407 -0.10234 0.09687 80 2PZ 0.04054 0.08968 -0.27535 -0.19356 0.45530 81 3S -1.50810 -0.57342 -1.45168 0.40556 0.16866 82 3PX 0.19910 -0.11581 1.39329 0.03481 -0.57375 83 3PY 0.79593 -0.33468 1.94914 0.34577 -0.59506 84 3PZ 0.26974 -0.12668 1.49183 0.25163 -1.43837 85 4XX 0.01685 0.01193 0.01004 -0.03511 0.01869 86 4YY -0.04399 0.00424 -0.06329 0.01871 0.03644 87 4ZZ 0.02808 -0.01554 0.01934 0.01808 -0.00623 88 4XY -0.00169 0.00063 -0.00843 -0.02052 -0.01835 89 4XZ 0.02264 -0.01507 0.00485 -0.01952 -0.03007 90 4YZ 0.00639 -0.00050 -0.00573 0.00655 -0.04853 91 7 H 1S 0.00291 -0.01663 -0.15612 0.01232 -0.27999 92 2S 0.03425 0.18358 0.62774 0.04642 0.68917 93 8 H 1S 0.05989 -0.34768 0.12370 -0.17155 -0.06947 94 2S 0.48218 0.33320 0.10862 0.85489 0.56173 95 9 H 1S -0.05965 -0.34726 -0.12513 -0.17152 0.06944 96 2S -0.48233 0.33339 -0.10707 0.85477 -0.56189 97 10 H 1S -0.00288 -0.01733 0.15604 0.01228 0.27993 98 2S -0.03436 0.18636 -0.62681 0.04675 -0.68884 99 11 H 1S 0.00727 -0.08538 -0.17995 0.01236 0.32306 100 2S 0.22439 0.32962 1.42319 -0.26918 -1.28265 101 12 H 1S -0.00727 -0.08602 0.17957 0.01219 -0.32305 102 2S -0.22448 0.33487 -1.42197 -0.26820 1.28259 103 13 C 1S 0.01140 0.01841 -0.01120 -0.00749 -0.00192 104 2S -0.20708 -0.10803 0.01775 -0.17976 -0.03710 105 2PX -0.03433 0.28162 0.01667 -0.14894 -0.06440 106 2PY -0.07554 -0.17970 0.09765 0.06817 0.29332 107 2PZ 0.43100 0.18625 -0.20949 -0.07076 -0.13764 108 3S -0.14310 0.27378 0.02998 0.22088 0.57128 109 3PX -0.25684 -0.44048 0.06851 0.38530 0.27766 110 3PY 0.86422 0.36953 -0.06458 -0.12796 -0.85361 111 3PZ -1.63435 -0.45273 0.71990 0.25849 0.42892 112 4XX -0.00627 -0.00613 0.03308 0.03809 0.01769 113 4YY -0.02541 0.00695 0.00860 -0.02733 0.03878 114 4ZZ -0.02270 -0.01031 -0.03380 -0.01444 -0.03352 115 4XY -0.00161 -0.00517 0.01220 -0.00307 0.01095 116 4XZ -0.01040 0.01903 -0.00457 -0.00246 -0.01685 117 4YZ -0.00334 -0.01468 0.00899 -0.03405 0.01820 118 14 C 1S -0.01140 0.01836 0.01127 -0.00749 0.00193 119 2S 0.20710 -0.10774 -0.01816 -0.17970 0.03725 120 2PX 0.03413 0.28173 -0.01564 -0.14889 0.06448 121 2PY -0.07568 0.17932 0.09830 -0.06802 0.29332 122 2PZ -0.43114 0.18514 0.21017 -0.07069 0.13761 123 3S 0.14298 0.27363 -0.02902 0.22032 -0.57155 124 3PX 0.25717 -0.44011 -0.07005 0.38506 -0.27779 125 3PY 0.86457 -0.36895 -0.06590 0.12732 -0.85359 126 3PZ 1.63466 -0.44878 -0.72152 0.25824 -0.42888 127 4XX 0.00629 -0.00600 -0.03309 0.03809 -0.01770 128 4YY 0.02540 0.00699 -0.00858 -0.02735 -0.03876 129 4ZZ 0.02272 -0.01042 0.03375 -0.01444 0.03353 130 4XY -0.00160 0.00512 0.01220 0.00308 0.01092 131 4XZ 0.01041 0.01903 0.00463 -0.00246 0.01684 132 4YZ -0.00333 0.01465 0.00905 0.03406 0.01818 133 15 H 1S 0.01650 0.09828 -0.22815 0.00722 -0.23065 134 2S -1.13670 -0.48644 0.52130 0.13258 0.63618 135 16 H 1S -0.01640 0.09742 0.22851 0.00729 0.23061 136 2S 1.13685 -0.48364 -0.52301 0.13225 -0.63604 137 17 H 1S 0.09492 0.28492 -0.15545 0.37645 -0.01489 138 2S -0.65342 -0.85414 -0.07446 -0.43649 -0.42652 139 18 H 1S -0.09507 0.28422 0.15669 0.37646 0.01482 140 2S 0.65398 -0.85413 0.07100 -0.43636 0.42657 141 19 C 1S 0.00000 -0.02398 -0.00004 0.02831 -0.00001 142 2S -0.00015 0.31796 0.00061 -0.59396 0.00022 143 2PX -0.00007 0.19467 0.00035 -0.21491 0.00008 144 2PY 0.00073 0.00000 -0.00219 0.00000 -0.00928 145 2PZ 0.00018 -0.19875 -0.00034 -0.11720 0.00004 146 3S 0.00027 -0.61862 -0.00119 1.22445 -0.00048 147 3PX 0.00024 -0.53394 -0.00097 0.49916 -0.00019 148 3PY 0.00700 0.00020 -0.09532 0.00002 0.00538 149 3PZ -0.00031 0.28979 0.00051 0.49447 -0.00012 150 4XX 0.00004 -0.06543 -0.00011 0.07533 -0.00002 151 4YY -0.00003 0.06316 0.00012 -0.11121 0.00004 152 4ZZ -0.00003 0.01436 0.00002 -0.00165 0.00000 153 4XY -0.00332 0.00002 -0.01040 0.00000 -0.00183 154 4XZ -0.00003 0.04599 0.00008 -0.02616 0.00000 155 4YZ 0.00987 -0.00001 0.00671 0.00000 0.00533 156 20 O 1S -0.00563 -0.00134 0.00254 0.00108 -0.00061 157 2S -0.05967 -0.08374 -0.03945 0.04947 0.06787 158 2PX -0.03275 -0.06135 -0.02021 0.04895 -0.04436 159 2PY -0.00381 -0.03346 -0.04186 0.02111 0.01545 160 2PZ 0.10960 0.02563 0.01487 0.00319 0.06113 161 3S 0.44820 0.32681 -0.10623 -0.32741 -0.21284 162 3PX -0.13623 0.03397 0.13984 0.02739 0.06195 163 3PY -0.10130 -0.06203 0.04494 0.04654 0.03204 164 3PZ -0.04449 -0.06595 -0.00035 -0.00501 -0.05707 165 4XX -0.01363 0.00678 -0.03784 -0.04698 0.01166 166 4YY -0.01388 -0.03641 -0.01541 0.05671 -0.00090 167 4ZZ -0.01919 -0.04037 0.01267 0.02829 0.03898 168 4XY 0.01599 -0.01924 -0.01332 0.03675 -0.01762 169 4XZ 0.00865 0.01961 0.00046 -0.02893 0.01099 170 4YZ -0.00542 0.02710 -0.01173 -0.00718 -0.01496 171 21 O 1S 0.00563 -0.00133 -0.00255 0.00108 0.00061 172 2S 0.05968 -0.08384 0.03920 0.04944 -0.06786 173 2PX 0.03272 -0.06140 0.01997 0.04896 0.04431 174 2PY -0.00386 0.03363 -0.04175 -0.02110 0.01546 175 2PZ -0.10972 0.02560 -0.01475 0.00318 -0.06111 176 3S -0.44838 0.32609 0.10732 -0.32727 0.21290 177 3PX 0.13627 0.03461 -0.13968 0.02737 -0.06190 178 3PY -0.10135 0.06179 0.04517 -0.04651 0.03204 179 3PZ 0.04467 -0.06593 0.00010 -0.00499 0.05704 180 4XX 0.01359 0.00665 0.03787 -0.04699 -0.01162 181 4YY 0.01389 -0.03646 0.01530 0.05672 0.00088 182 4ZZ 0.01921 -0.04031 -0.01280 0.02828 -0.03897 183 4XY 0.01595 0.01929 -0.01325 -0.03676 -0.01759 184 4XZ -0.00867 0.01960 -0.00038 -0.02893 -0.01097 185 4YZ -0.00539 -0.02706 -0.01182 0.00717 -0.01495 186 22 H 1S 0.00017 -0.41027 -0.00071 0.47310 -0.00013 187 2S -0.00051 0.92157 0.00165 -0.78785 0.00028 188 23 H 1S -0.00015 -0.00230 -0.00003 0.18047 -0.00007 189 2S 0.00024 -0.02305 0.00001 -0.76014 0.00026 96 97 98 99 100 V V V V V Eigenvalues -- 0.88229 0.88805 0.89108 0.89725 0.90402 1 1 C 1S 0.00053 -0.01292 0.01886 0.01044 0.01557 2 2S -0.13905 -0.06864 -0.36474 -0.13207 -0.01558 3 2PX 0.02545 0.20297 -0.00448 -0.01503 0.00094 4 2PY -0.21458 -0.08413 -0.56250 -0.10845 -0.24449 5 2PZ 0.08241 0.18603 0.22041 -0.06064 -0.01832 6 3S -0.18091 -0.84708 0.34215 0.35962 -0.09780 7 3PX -0.09530 -0.71855 -0.49813 0.46815 0.15672 8 3PY 0.76110 0.45466 1.66287 0.42357 0.79160 9 3PZ -0.45369 -1.62404 -1.11010 0.85221 0.22170 10 4XX -0.01884 -0.01328 -0.02544 0.01856 -0.00326 11 4YY 0.00700 -0.00986 0.06497 0.00386 0.03559 12 4ZZ -0.03105 -0.01744 -0.07996 -0.03204 -0.03984 13 4XY 0.02635 0.00760 0.02751 0.00941 0.00299 14 4XZ -0.02748 -0.03113 -0.00586 0.02191 0.03274 15 4YZ 0.01746 0.05802 0.04533 -0.03356 0.01635 16 2 C 1S 0.00605 0.00292 -0.00258 -0.02599 -0.00464 17 2S -0.41349 -0.17263 -0.01481 -0.02958 0.19079 18 2PX 0.10096 0.44436 -0.05096 0.05783 -0.11017 19 2PY -0.10037 0.11307 0.07003 0.01965 0.00357 20 2PZ 0.13613 -0.23752 0.33670 -0.04351 0.11752 21 3S 0.72210 0.21420 0.28295 0.75998 0.05661 22 3PX -0.09452 -1.51555 -0.07535 0.08253 0.37016 23 3PY 0.05468 -0.90380 -0.73448 0.30411 0.07344 24 3PZ -0.25011 0.42187 -1.16556 0.19474 -0.21972 25 4XX 0.01082 0.03549 -0.01359 -0.03489 -0.01974 26 4YY -0.07128 -0.00134 0.00108 0.03677 0.03695 27 4ZZ -0.00718 -0.05812 0.01591 -0.01898 0.02126 28 4XY -0.07033 -0.02940 -0.02395 -0.00862 -0.00998 29 4XZ -0.00611 -0.02386 0.02677 0.03470 0.04776 30 4YZ -0.00874 -0.00301 -0.03641 0.05580 0.01270 31 3 C 1S 0.00605 -0.00290 0.00260 -0.02599 -0.00464 32 2S -0.41343 0.17299 0.01435 -0.02941 0.19082 33 2PX 0.10053 -0.44447 0.05120 0.05760 -0.11018 34 2PY 0.10047 0.11292 0.07022 -0.01949 -0.00360 35 2PZ 0.13667 0.23735 -0.33663 -0.04367 0.11751 36 3S 0.72242 -0.21534 -0.28246 0.75965 0.05656 37 3PX -0.09313 1.51562 0.07494 0.08358 0.37022 38 3PY -0.05495 -0.90334 -0.73462 -0.30545 -0.07329 39 3PZ -0.25138 -0.42168 1.16522 0.19554 -0.21962 40 4XX 0.01078 -0.03546 0.01364 -0.03490 -0.01975 41 4YY -0.07128 0.00136 -0.00117 0.03678 0.03696 42 4ZZ -0.00712 0.05814 -0.01594 -0.01896 0.02127 43 4XY 0.07034 -0.02946 -0.02385 0.00858 0.00997 44 4XZ -0.00605 0.02383 -0.02680 0.03471 0.04775 45 4YZ 0.00877 -0.00300 -0.03638 -0.05582 -0.01269 46 4 C 1S 0.00057 0.01291 -0.01887 0.01044 0.01557 47 2S -0.13940 0.06884 0.36465 -0.13183 -0.01557 48 2PX 0.02525 -0.20297 0.00456 -0.01522 0.00096 49 2PY 0.21518 -0.08430 -0.56236 0.10817 0.24447 50 2PZ 0.08247 -0.18605 -0.22039 -0.06089 -0.01829 51 3S -0.17997 0.84692 -0.34240 0.36005 -0.09783 52 3PX -0.09498 0.71824 0.49773 0.46925 0.15669 53 3PY -0.76266 0.45523 1.66243 -0.42257 -0.79161 54 3PZ -0.45334 1.62381 1.10949 0.85415 0.22158 55 4XX -0.01886 0.01328 0.02539 0.01858 -0.00326 56 4YY 0.00710 0.00985 -0.06497 0.00383 0.03559 57 4ZZ -0.03114 0.01749 0.07996 -0.03198 -0.03984 58 4XY -0.02637 0.00762 0.02749 -0.00940 -0.00299 59 4XZ -0.02747 0.03114 0.00582 0.02194 0.03275 60 4YZ -0.01744 0.05800 0.04528 0.03363 -0.01634 61 5 C 1S -0.02134 0.00682 -0.00468 0.00553 -0.00765 62 2S 0.01060 -0.10176 0.14384 -0.02004 0.32304 63 2PX 0.21909 -0.07801 -0.06349 0.00433 0.19882 64 2PY -0.12679 -0.24798 -0.09342 -0.08502 -0.20402 65 2PZ 0.26853 -0.38543 -0.18870 -0.05547 0.36309 66 3S 0.25330 -0.06317 -1.07397 -0.75942 -0.90204 67 3PX -0.39118 0.32465 0.35870 -0.05418 -0.50413 68 3PY 0.19465 1.47854 0.48833 0.66824 0.63512 69 3PZ -0.87665 2.04384 1.23480 0.10157 -0.88025 70 4XX 0.02894 -0.02090 0.01254 -0.00048 0.02032 71 4YY -0.01103 0.02740 0.01767 -0.03661 0.00911 72 4ZZ -0.02054 -0.03481 -0.04459 0.02685 0.02659 73 4XY 0.03163 -0.00484 -0.00543 -0.06954 0.01824 74 4XZ 0.00055 -0.02679 -0.00992 0.03461 -0.04270 75 4YZ 0.07043 -0.02097 0.00351 -0.04744 0.04596 76 6 C 1S -0.02136 -0.00680 0.00466 0.00553 -0.00765 77 2S 0.01086 0.10167 -0.14379 -0.01995 0.32306 78 2PX 0.21909 0.07780 0.06371 0.00439 0.19883 79 2PY 0.12665 -0.24821 -0.09334 0.08476 0.20401 80 2PZ 0.26873 0.38524 0.18901 -0.05506 0.36313 81 3S 0.25217 0.06376 1.07443 -0.75909 -0.90212 82 3PX -0.39107 -0.32427 -0.35904 -0.05452 -0.50417 83 3PY -0.19380 1.47939 0.48854 -0.66661 -0.63510 84 3PZ -0.87723 -2.04311 -1.23565 0.09914 -0.88038 85 4XX 0.02897 0.02088 -0.01251 -0.00046 0.02032 86 4YY -0.01102 -0.02737 -0.01766 -0.03665 0.00912 87 4ZZ -0.02057 0.03481 0.04455 0.02691 0.02659 88 4XY -0.03163 -0.00487 -0.00550 0.06953 -0.01824 89 4XZ 0.00055 0.02677 0.00991 0.03464 -0.04270 90 4YZ -0.07047 -0.02096 0.00341 0.04742 -0.04596 91 7 H 1S 0.12005 -0.00801 0.34314 0.05390 0.27993 92 2S -0.57786 -0.18627 -1.46323 -0.38814 -0.70989 93 8 H 1S 0.29748 0.27475 -0.11310 -0.21148 -0.12937 94 2S -0.47153 -1.08721 0.31803 -0.02488 0.39405 95 9 H 1S 0.29720 -0.27481 0.11367 -0.21159 -0.12940 96 2S -0.47042 1.08753 -0.31887 -0.02445 0.39413 97 10 H 1S 0.12049 0.00791 -0.34306 0.05376 0.27990 98 2S -0.57946 0.18684 1.46296 -0.38735 -0.70986 99 11 H 1S -0.26145 0.04362 0.03274 0.31303 -0.18765 100 2S 0.82975 -0.58370 -0.28808 -0.08062 1.15515 101 12 H 1S -0.26152 -0.04362 -0.03319 0.31299 -0.18766 102 2S 0.83009 0.58299 0.28898 -0.07997 1.15523 103 13 C 1S -0.00487 -0.00326 -0.00751 0.00909 -0.00626 104 2S -0.39790 -0.14896 -0.03111 -0.21450 0.36022 105 2PX -0.15063 -0.05270 -0.00047 0.14321 -0.00963 106 2PY -0.14642 -0.11950 0.09800 -0.13287 0.16697 107 2PZ 0.23092 0.23726 -0.21028 0.18812 -0.25247 108 3S 0.96488 0.20208 0.52364 0.50000 -0.83082 109 3PX 0.19034 -0.11927 0.26774 -0.34786 0.10320 110 3PY 0.39976 0.54017 -0.67938 0.25406 -0.45260 111 3PZ -0.43148 -0.83533 0.78729 -0.44447 0.58969 112 4XX -0.03901 -0.01940 0.02124 -0.02174 0.02826 113 4YY -0.01888 -0.02138 0.02187 -0.01306 0.01990 114 4ZZ -0.00333 -0.00288 -0.02033 0.01892 0.00552 115 4XY -0.02735 -0.00247 0.00118 -0.04093 0.04942 116 4XZ -0.00388 -0.00819 -0.00981 0.05603 -0.00385 117 4YZ -0.05376 -0.00731 0.01584 -0.01929 0.05178 118 14 C 1S -0.00488 0.00326 0.00750 0.00910 -0.00626 119 2S -0.39783 0.14945 0.03087 -0.21436 0.36021 120 2PX -0.15060 0.05275 0.00021 0.14323 -0.00961 121 2PY 0.14629 -0.11970 0.09806 0.13290 -0.16697 122 2PZ 0.23057 -0.23757 0.21040 0.18812 -0.25247 123 3S 0.96530 -0.20321 -0.52298 0.49950 -0.83075 124 3PX 0.19077 0.11927 -0.26734 -0.34787 0.10322 125 3PY -0.39881 0.54066 -0.67963 -0.25414 0.45264 126 3PZ -0.43017 0.83596 -0.78744 -0.44447 0.58982 127 4XX -0.03898 0.01944 -0.02128 -0.02175 0.02825 128 4YY -0.01885 0.02141 -0.02188 -0.01306 0.01989 129 4ZZ -0.00334 0.00287 0.02033 0.01895 0.00553 130 4XY 0.02735 -0.00252 0.00118 0.04094 -0.04942 131 4XZ -0.00387 0.00816 0.00977 0.05604 -0.00384 132 4YZ 0.05375 -0.00736 0.01588 0.01930 -0.05178 133 15 H 1S 0.14624 0.06528 -0.15911 0.16356 -0.22160 134 2S -0.76409 -0.78281 0.69978 -0.68065 0.92291 135 16 H 1S 0.14608 -0.06549 0.15918 0.16369 -0.22153 136 2S -0.76298 0.78385 -0.70015 -0.68064 0.92292 137 17 H 1S 0.02936 -0.17695 0.02078 -0.32002 -0.10508 138 2S -0.29066 0.72303 -0.69466 0.23292 -0.16445 139 18 H 1S 0.02956 0.17709 -0.02068 -0.31999 -0.10505 140 2S -0.29190 -0.72279 0.69442 0.23309 -0.16440 141 19 C 1S 0.01453 -0.00001 0.00001 -0.00424 0.01179 142 2S -0.11962 0.00032 0.00020 -0.79108 -0.10204 143 2PX -0.00896 0.00008 0.00009 -0.27497 -0.06518 144 2PY -0.00002 -0.00342 0.00625 0.00000 0.00000 145 2PZ -0.20254 0.00016 -0.00003 -0.15283 -0.02894 146 3S 0.14753 -0.00076 -0.00060 2.08163 0.36143 147 3PX 0.20361 -0.00013 0.00001 0.22278 -0.15376 148 3PY 0.00007 -0.00904 -0.06144 -0.00003 0.00001 149 3PZ 0.74321 -0.00042 0.00029 0.09591 -0.05839 150 4XX 0.05557 -0.00002 0.00003 -0.02242 -0.01674 151 4YY -0.05501 0.00004 -0.00001 -0.03575 0.01909 152 4ZZ -0.00945 0.00000 -0.00001 0.00221 0.02529 153 4XY 0.00001 0.01253 -0.00059 0.00000 0.00000 154 4XZ 0.00037 -0.00001 -0.00001 0.01679 -0.01500 155 4YZ 0.00001 0.00490 -0.00417 0.00000 0.00000 156 20 O 1S -0.00655 -0.00312 0.00205 -0.00257 0.00884 157 2S 0.06961 0.01699 -0.01100 -0.22848 -0.02618 158 2PX 0.09033 -0.06265 0.00441 0.03047 -0.07703 159 2PY 0.07786 0.04287 -0.00106 -0.20597 -0.15540 160 2PZ -0.05060 0.08824 -0.01984 -0.10004 0.08485 161 3S -0.08856 0.10417 -0.19066 0.28770 -0.15922 162 3PX -0.06672 0.00287 0.08754 -0.16544 0.13357 163 3PY -0.21629 -0.11031 0.05401 0.26973 0.34763 164 3PZ 0.04551 -0.05056 0.02653 0.06654 -0.12708 165 4XX -0.00978 0.00651 -0.01083 -0.07685 -0.00314 166 4YY 0.06134 0.00884 -0.01542 -0.06123 -0.03343 167 4ZZ 0.00613 0.00329 0.01263 -0.09616 0.00738 168 4XY 0.01304 0.01406 -0.02010 0.03746 -0.00433 169 4XZ -0.02067 -0.00264 -0.01088 -0.01821 0.00747 170 4YZ -0.00497 -0.00705 -0.00351 0.03302 -0.01020 171 21 O 1S -0.00655 0.00313 -0.00205 -0.00257 0.00884 172 2S 0.06956 -0.01690 0.01121 -0.22847 -0.02617 173 2PX 0.09038 0.06255 -0.00435 0.03052 -0.07704 174 2PY -0.07781 0.04278 -0.00126 0.20599 0.15540 175 2PZ -0.05069 -0.08812 0.01984 -0.10011 0.08483 176 3S -0.08879 -0.10425 0.19040 0.28772 -0.15929 177 3PX -0.06662 -0.00271 -0.08750 -0.16554 0.13362 178 3PY 0.21612 -0.11029 0.05438 -0.26975 -0.34765 179 3PZ 0.04560 0.05048 -0.02651 0.06659 -0.12704 180 4XX -0.00981 -0.00644 0.01087 -0.07683 -0.00314 181 4YY 0.06132 -0.00885 0.01551 -0.06122 -0.03342 182 4ZZ 0.00613 -0.00324 -0.01256 -0.09617 0.00738 183 4XY -0.01301 0.01410 -0.02009 -0.03747 0.00433 184 4XZ -0.02069 0.00267 0.01087 -0.01820 0.00747 185 4YZ 0.00497 -0.00703 -0.00349 -0.03303 0.01020 186 22 H 1S 0.20562 -0.00015 0.00003 0.16764 0.05331 187 2S -0.04131 0.00020 0.00020 -0.66482 -0.06508 188 23 H 1S 0.02034 -0.00009 -0.00009 0.23783 0.18578 189 2S -0.53137 0.00053 0.00004 -0.80028 -0.16652 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95055 0.96228 0.97337 0.98561 1 1 C 1S -0.00459 -0.00595 -0.00522 -0.00839 0.01181 2 2S 0.31138 -0.30327 -0.01778 0.16811 0.14265 3 2PX 0.04569 0.04964 0.03403 -0.02378 -0.00371 4 2PY 0.38746 -0.27615 0.01884 0.18980 0.04410 5 2PZ -0.07831 -0.00669 -0.04948 0.27834 -0.21079 6 3S -0.66519 0.84252 0.48381 -1.70528 -0.72946 7 3PX -0.17139 -0.21602 -0.16188 -0.24358 0.21426 8 3PY -0.80608 0.34739 -0.13474 -0.27446 -0.19091 9 3PZ -0.05410 -0.19726 0.54713 -2.11739 0.57272 10 4XX -0.00387 -0.03730 -0.01879 0.07710 -0.00585 11 4YY -0.02878 0.02238 -0.00613 -0.01804 0.05917 12 4ZZ 0.08430 -0.03674 0.02270 -0.07326 -0.02621 13 4XY -0.01546 0.00404 -0.05135 0.04803 0.02978 14 4XZ -0.01148 -0.02588 -0.02628 -0.02440 -0.00075 15 4YZ 0.01144 0.00127 0.01509 -0.02648 -0.02533 16 2 C 1S 0.01140 0.00822 0.02506 0.00751 0.00997 17 2S -0.21575 -0.39459 -0.70427 -0.17430 -0.18451 18 2PX 0.15062 0.30682 0.20016 0.03989 0.10947 19 2PY -0.00990 -0.19617 -0.21217 0.01818 -0.17249 20 2PZ -0.17910 0.19519 0.25213 0.08228 0.02683 21 3S 0.19505 0.80504 1.64232 -0.02251 0.49347 22 3PX -0.39655 -0.58459 -0.11423 -0.74160 -0.05485 23 3PY 0.03923 0.16846 0.43275 -0.55929 0.90856 24 3PZ 0.22516 -0.32020 -0.75642 0.12931 0.16207 25 4XX 0.03285 0.00019 0.02841 -0.10917 -0.03237 26 4YY -0.04094 -0.07181 -0.04729 -0.00709 -0.02118 27 4ZZ -0.01775 0.00946 -0.04868 0.09481 0.03789 28 4XY 0.00978 -0.00396 -0.01982 0.01477 -0.00558 29 4XZ -0.02102 -0.03072 -0.06515 -0.03660 0.00146 30 4YZ -0.03208 -0.06577 -0.00838 -0.02976 -0.01082 31 3 C 1S 0.01140 0.00822 -0.02506 -0.00751 -0.00997 32 2S -0.21575 -0.39454 0.70418 0.17452 0.18461 33 2PX 0.15063 0.30684 -0.20011 -0.03995 -0.10952 34 2PY 0.00991 0.19612 -0.21213 0.01815 -0.17251 35 2PZ -0.17905 0.19520 -0.25218 -0.08227 -0.02688 36 3S 0.19510 0.80496 -1.64214 0.02203 -0.49377 37 3PX -0.39659 -0.58470 0.11412 0.74174 0.05486 38 3PY -0.03924 -0.16841 0.43263 -0.55912 0.90864 39 3PZ 0.22487 -0.32038 0.75649 -0.12940 -0.16193 40 4XX 0.03286 0.00022 -0.02842 0.10917 0.03237 41 4YY -0.04095 -0.07182 0.04727 0.00713 0.02119 42 4ZZ -0.01776 0.00945 0.04869 -0.09481 -0.03789 43 4XY -0.00977 0.00397 -0.01983 0.01477 -0.00558 44 4XZ -0.02102 -0.03071 0.06514 0.03663 -0.00144 45 4YZ 0.03207 0.06575 -0.00838 -0.02976 -0.01080 46 4 C 1S -0.00459 -0.00595 0.00521 0.00839 -0.01181 47 2S 0.31130 -0.30338 0.01774 -0.16812 -0.14254 48 2PX 0.04570 0.04965 -0.03403 0.02380 0.00369 49 2PY -0.38743 0.27620 0.01881 0.18983 0.04403 50 2PZ -0.07838 -0.00671 0.04947 -0.27833 0.21084 51 3S -0.66476 0.84314 -0.48370 1.70538 0.72907 52 3PX -0.17147 -0.21605 0.16193 0.24341 -0.21427 53 3PY 0.80610 -0.34743 -0.13465 -0.27467 -0.19072 54 3PZ -0.05384 -0.19701 -0.54706 2.11739 -0.57303 55 4XX -0.00388 -0.03731 0.01879 -0.07710 0.00585 56 4YY -0.02878 0.02238 0.00612 0.01803 -0.05915 57 4ZZ 0.08431 -0.03673 -0.02269 0.07326 0.02621 58 4XY 0.01546 -0.00403 -0.05135 0.04802 0.02977 59 4XZ -0.01148 -0.02588 0.02627 0.02441 0.00075 60 4YZ -0.01145 -0.00128 0.01510 -0.02648 -0.02534 61 5 C 1S -0.00331 -0.00178 0.00184 -0.00021 -0.01006 62 2S 0.29411 -0.23115 0.13981 0.41430 -0.47080 63 2PX -0.03951 -0.13856 -0.05333 -0.02775 0.07724 64 2PY -0.10527 0.12459 0.19159 -0.22529 -0.08758 65 2PZ 0.09016 -0.16175 0.06450 -0.03417 -0.06226 66 3S -0.45297 0.64615 -0.56195 -1.29689 2.00089 67 3PX 0.12670 0.22402 -0.10732 0.43714 0.07733 68 3PY -0.06194 -0.26437 -1.00025 1.98230 0.70334 69 3PZ -0.00032 0.25035 -0.60272 1.16834 0.52359 70 4XX 0.02941 -0.00714 0.00573 0.01884 -0.03155 71 4YY 0.04953 -0.02604 -0.02118 0.03617 0.00087 72 4ZZ -0.03565 0.00569 0.02246 -0.00811 -0.03682 73 4XY 0.03046 0.01272 -0.01630 0.00656 0.02417 74 4XZ -0.00681 0.00224 0.02804 -0.02085 -0.02837 75 4YZ 0.04627 -0.02891 -0.00579 -0.00983 0.03072 76 6 C 1S -0.00331 -0.00178 -0.00184 0.00021 0.01006 77 2S 0.29412 -0.23108 -0.13975 -0.41423 0.47071 78 2PX -0.03951 -0.13857 0.05337 0.02778 -0.07721 79 2PY 0.10521 -0.12466 0.19162 -0.22528 -0.08761 80 2PZ 0.09020 -0.16174 -0.06447 0.03416 0.06227 81 3S -0.45301 0.64587 0.56171 1.29674 -2.00046 82 3PX 0.12662 0.22393 0.10727 -0.43715 -0.07736 83 3PY 0.06224 0.26495 -1.00041 1.98233 0.70359 84 3PZ -0.00049 0.25008 0.60264 -1.16823 -0.52362 85 4XX 0.02941 -0.00714 -0.00573 -0.01883 0.03155 86 4YY 0.04953 -0.02605 0.02119 -0.03616 -0.00088 87 4ZZ -0.03565 0.00571 -0.02245 0.00811 0.03682 88 4XY -0.03046 -0.01272 -0.01629 0.00655 0.02416 89 4XZ -0.00680 0.00225 -0.02804 0.02085 0.02837 90 4YZ -0.04627 0.02890 -0.00579 -0.00984 0.03071 91 7 H 1S -0.29943 0.18701 -0.04290 -0.08069 0.08780 92 2S 0.93907 -0.59460 0.14558 0.46001 -0.00298 93 8 H 1S 0.15885 0.21099 0.54826 -0.14285 0.07319 94 2S -0.47332 -0.66904 -0.93360 0.00534 -0.35331 95 9 H 1S 0.15885 0.21098 -0.54822 0.14280 -0.07323 96 2S -0.47333 -0.66914 0.93350 -0.00512 0.35345 97 10 H 1S -0.29939 0.18704 0.04285 0.08070 -0.08780 98 2S 0.93900 -0.59473 -0.14553 -0.46004 0.00316 99 11 H 1S -0.28606 0.09416 0.12561 -0.16339 -0.17230 100 2S 0.34982 -0.49406 -0.03132 0.39406 -0.24623 101 12 H 1S -0.28605 0.09421 -0.12563 0.16339 0.17226 102 2S 0.34983 -0.49410 0.03142 -0.39398 0.24618 103 13 C 1S 0.00372 0.00230 -0.00986 0.01328 0.00076 104 2S 0.12440 0.24924 -0.19013 -0.04745 0.64331 105 2PX 0.09299 0.14987 0.04024 -0.05849 -0.02044 106 2PY 0.03901 0.07757 0.07902 0.05723 -0.05213 107 2PZ 0.04490 -0.06239 -0.08632 0.00483 -0.26746 108 3S -0.18116 -0.67236 1.06273 0.20006 -2.50884 109 3PX -0.15078 -0.30227 0.07894 0.63753 -0.40856 110 3PY -0.08817 -0.29790 -0.66512 -0.29469 0.62091 111 3PZ -0.02570 0.14348 0.52817 0.19305 0.72121 112 4XX 0.02838 0.00516 0.00121 -0.01166 0.00749 113 4YY -0.00143 0.00942 0.00904 0.00977 -0.00056 114 4ZZ 0.00311 0.00926 -0.01371 0.01904 0.02257 115 4XY 0.02312 -0.01129 0.01148 -0.00042 -0.00697 116 4XZ 0.02627 0.01698 0.00275 -0.01191 -0.01165 117 4YZ -0.01466 0.07991 0.00316 -0.00800 0.01044 118 14 C 1S 0.00372 0.00229 0.00986 -0.01329 -0.00076 119 2S 0.12434 0.24914 0.19009 0.04741 -0.64332 120 2PX 0.09299 0.14990 -0.04026 0.05843 0.02038 121 2PY -0.03904 -0.07753 0.07901 0.05723 -0.05210 122 2PZ 0.04489 -0.06235 0.08629 -0.00488 0.26749 123 3S -0.18100 -0.67216 -1.06272 -0.19995 2.50890 124 3PX -0.15087 -0.30246 -0.07888 -0.63745 0.40871 125 3PY 0.08821 0.29780 -0.66509 -0.29473 0.62081 126 3PZ -0.02573 0.14324 -0.52810 -0.19294 -0.72133 127 4XX 0.02838 0.00516 -0.00121 0.01167 -0.00749 128 4YY -0.00142 0.00940 -0.00905 -0.00977 0.00056 129 4ZZ 0.00309 0.00926 0.01371 -0.01906 -0.02258 130 4XY -0.02313 0.01129 0.01148 -0.00042 -0.00697 131 4XZ 0.02626 0.01698 -0.00275 0.01191 0.01164 132 4YZ 0.01465 -0.07991 0.00317 -0.00798 0.01044 133 15 H 1S 0.01104 -0.15509 -0.05326 0.17768 -0.18500 134 2S 0.05147 0.57676 0.43602 0.10191 0.86966 135 16 H 1S 0.01098 -0.15510 0.05326 -0.17769 0.18499 136 2S 0.05149 0.57656 -0.43599 -0.10187 -0.86977 137 17 H 1S 0.10653 0.38367 0.32183 0.45445 0.25632 138 2S 0.05682 -0.74676 -1.05350 -0.37155 -0.51809 139 18 H 1S 0.10647 0.38354 -0.32179 -0.45451 -0.25635 140 2S 0.05675 -0.74663 1.05344 0.37169 0.51819 141 19 C 1S -0.00174 -0.00920 0.00000 0.00000 0.00000 142 2S -0.63069 -0.22688 0.00002 0.00003 0.00003 143 2PX -0.31098 -0.18005 0.00002 0.00003 0.00002 144 2PY 0.00000 0.00000 0.05359 -0.07030 -0.10987 145 2PZ -0.09741 0.10634 0.00000 0.00001 -0.00001 146 3S 1.69477 0.75663 -0.00006 -0.00012 -0.00009 147 3PX 0.24940 0.10201 -0.00001 0.00000 -0.00001 148 3PY 0.00000 -0.00001 -0.19173 0.09736 0.42748 149 3PZ 0.02740 -0.62150 0.00004 0.00005 0.00005 150 4XX -0.03709 -0.07254 0.00001 0.00001 0.00001 151 4YY -0.04327 0.02744 0.00000 -0.00001 0.00000 152 4ZZ 0.02588 0.02300 0.00000 -0.00001 0.00000 153 4XY 0.00000 0.00000 -0.02463 0.05418 0.03409 154 4XZ -0.00288 0.00546 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00079 0.03218 -0.04366 156 20 O 1S 0.00305 0.00299 0.00211 0.00135 0.00233 157 2S -0.07999 -0.08919 -0.10170 0.19494 0.21925 158 2PX -0.11496 -0.02816 0.02002 0.04363 -0.05866 159 2PY -0.15130 -0.10364 -0.08877 0.23633 0.06522 160 2PZ 0.04845 -0.02440 -0.11103 -0.14205 0.32021 161 3S 0.01597 0.16702 0.02003 -0.54826 -0.29820 162 3PX 0.06900 -0.06699 0.10276 -0.01626 -0.03460 163 3PY 0.27594 0.22104 0.18411 -0.29840 -0.15339 164 3PZ -0.05885 0.03345 0.15987 0.23871 -0.59648 165 4XX -0.03934 0.01364 -0.04767 0.07272 0.10710 166 4YY -0.02898 -0.06248 -0.02843 0.02158 0.07284 167 4ZZ -0.02122 -0.03371 -0.02369 0.07957 0.03743 168 4XY 0.02843 -0.00123 -0.01336 -0.00088 0.01077 169 4XZ 0.00958 0.01252 -0.00892 -0.01055 0.01987 170 4YZ 0.01981 0.01951 -0.00567 0.00000 0.00774 171 21 O 1S 0.00305 0.00299 -0.00211 -0.00135 -0.00233 172 2S -0.08002 -0.08926 0.10171 -0.19492 -0.21924 173 2PX -0.11496 -0.02815 -0.02001 -0.04362 0.05870 174 2PY 0.15132 0.10367 -0.08878 0.23629 0.06518 175 2PZ 0.04845 -0.02441 0.11103 0.14207 -0.32020 176 3S 0.01604 0.16720 -0.02007 0.54821 0.29817 177 3PX 0.06898 -0.06704 -0.10276 0.01629 0.03455 178 3PY -0.27595 -0.22105 0.18411 -0.29833 -0.15331 179 3PZ -0.05885 0.03346 -0.15988 -0.23874 0.59648 180 4XX -0.03935 0.01362 0.04767 -0.07273 -0.10710 181 4YY -0.02899 -0.06250 0.02844 -0.02156 -0.07283 182 4ZZ -0.02122 -0.03373 0.02369 -0.07956 -0.03742 183 4XY -0.02842 0.00123 -0.01336 -0.00088 0.01078 184 4XZ 0.00958 0.01251 0.00891 0.01054 -0.01987 185 4YZ -0.01980 -0.01951 -0.00567 0.00001 0.00775 186 22 H 1S 0.18784 -0.03764 -0.00001 0.00000 0.00000 187 2S -0.64897 -0.38062 0.00004 0.00003 0.00005 188 23 H 1S 0.30404 0.15579 -0.00002 -0.00003 -0.00002 189 2S -0.72448 0.04708 0.00001 0.00003 0.00000 106 107 108 109 110 V V V V V Eigenvalues -- 1.01136 1.05343 1.07610 1.12045 1.12966 1 1 C 1S -0.00565 -0.00337 -0.01649 0.00762 0.00630 2 2S -0.48256 -0.25512 -0.05822 0.61514 0.39078 3 2PX -0.10996 -0.03872 0.11563 0.14470 0.00047 4 2PY -0.04357 -0.00370 -0.04981 0.02610 0.04885 5 2PZ -0.08689 0.12291 -0.12830 0.13267 0.02102 6 3S 1.94276 0.18304 0.89560 -2.10097 -1.58222 7 3PX 0.27155 -0.33432 0.09992 -0.46085 0.15629 8 3PY 0.15659 -0.67643 -0.28441 0.42051 0.55208 9 3PZ 1.00331 -0.89446 0.71233 -1.01388 -0.01859 10 4XX 0.01337 -0.09736 -0.04945 0.03125 0.08614 11 4YY -0.08132 0.08019 0.01174 0.03438 -0.00410 12 4ZZ 0.02777 -0.01444 0.01839 -0.02008 -0.03875 13 4XY -0.02206 0.03290 0.01677 -0.00421 0.06994 14 4XZ -0.02107 -0.03606 0.00039 0.03603 0.01498 15 4YZ 0.00757 0.04069 -0.00560 -0.01069 -0.01082 16 2 C 1S -0.00787 0.00179 0.00038 0.00446 -0.00755 17 2S -0.10850 0.30124 -0.00414 0.02651 -0.13511 18 2PX 0.05118 -0.13014 0.00558 -0.11830 -0.08252 19 2PY 0.00828 0.01761 -0.04175 0.05596 0.02274 20 2PZ 0.03547 -0.17461 -0.06261 0.13878 0.18867 21 3S 0.60052 -1.23018 -0.09755 -0.30723 0.71122 22 3PX -0.08924 -0.17921 0.07261 0.32639 0.46140 23 3PY -0.06752 -0.11230 0.38072 -0.27684 0.07541 24 3PZ -0.25760 0.08653 0.09186 -0.17451 -0.23291 25 4XX 0.01775 0.03251 0.00949 0.00135 -0.04851 26 4YY -0.00185 0.04881 -0.00452 -0.00923 -0.02341 27 4ZZ -0.03095 -0.04387 -0.01451 0.01694 0.05307 28 4XY -0.00477 -0.02495 -0.00662 0.01104 -0.03058 29 4XZ -0.00641 0.06071 0.00502 -0.01924 0.02585 30 4YZ 0.01707 -0.09324 -0.00050 0.03602 0.06461 31 3 C 1S 0.00787 0.00179 -0.00038 0.00449 -0.00753 32 2S 0.10847 0.30128 0.00407 0.02679 -0.13485 33 2PX -0.05114 -0.13011 -0.00560 -0.11844 -0.08262 34 2PY 0.00829 -0.01764 -0.04179 -0.05595 -0.02277 35 2PZ -0.03553 -0.17463 0.06267 0.13872 0.18867 36 3S -0.60052 -1.23028 0.09765 -0.30834 0.71039 37 3PX 0.08914 -0.17935 -0.07248 0.32716 0.46201 38 3PY -0.06754 0.11241 0.38087 0.27667 -0.07534 39 3PZ 0.25770 0.08652 -0.09179 -0.17443 -0.23288 40 4XX -0.01775 0.03250 -0.00949 0.00143 -0.04847 41 4YY 0.00184 0.04880 0.00450 -0.00921 -0.02338 42 4ZZ 0.03094 -0.04385 0.01452 0.01689 0.05304 43 4XY -0.00477 0.02494 -0.00665 -0.01104 0.03056 44 4XZ 0.00640 0.06071 -0.00506 -0.01924 0.02584 45 4YZ 0.01707 0.09326 -0.00053 -0.03603 -0.06462 46 4 C 1S 0.00565 -0.00337 0.01649 0.00761 0.00630 47 2S 0.48251 -0.25518 0.05862 0.61547 0.39099 48 2PX 0.10997 -0.03872 -0.11557 0.14482 0.00050 49 2PY -0.04355 0.00363 -0.04982 -0.02597 -0.04876 50 2PZ 0.08687 0.12290 0.12836 0.13264 0.02103 51 3S -1.94258 0.18290 -0.89684 -2.10082 -1.58246 52 3PX -0.27154 -0.33439 -0.10005 -0.46113 0.15607 53 3PY 0.15674 0.67657 -0.28476 -0.42031 -0.55228 54 3PZ -1.00331 -0.89455 -0.71279 -1.01357 -0.01862 55 4XX -0.01339 -0.09735 0.04948 0.03118 0.08612 56 4YY 0.08132 0.08019 -0.01174 0.03444 -0.00408 57 4ZZ -0.02776 -0.01445 -0.01840 -0.02003 -0.03872 58 4XY -0.02206 -0.03290 0.01679 0.00423 -0.06992 59 4XZ 0.02106 -0.03608 -0.00035 0.03608 0.01501 60 4YZ 0.00758 -0.04068 -0.00559 0.01068 0.01081 61 5 C 1S 0.01224 -0.01782 -0.00088 -0.01793 -0.01859 62 2S 0.25275 -0.46989 -0.26356 -0.57056 -0.57794 63 2PX 0.10732 -0.18209 -0.03427 0.01029 0.01580 64 2PY 0.17231 0.19595 -0.00227 0.03410 -0.08312 65 2PZ 0.16636 0.01386 0.00166 0.08453 0.13568 66 3S -0.94462 1.63449 1.27571 2.13163 1.08010 67 3PX -0.47114 0.43244 -0.22181 -0.13333 -0.18688 68 3PY -1.85565 -1.08524 -0.14323 -0.46762 0.22634 69 3PZ -1.14206 0.23084 -0.57184 -0.77044 -0.74357 70 4XX -0.01242 0.01704 -0.00578 0.01744 0.06970 71 4YY -0.01803 -0.01082 -0.00344 -0.08740 -0.09296 72 4ZZ 0.06831 -0.06250 0.00050 0.00412 -0.03699 73 4XY -0.00523 0.08431 0.00268 -0.00976 -0.08903 74 4XZ 0.02141 -0.00015 -0.01907 -0.01588 0.02445 75 4YZ -0.00001 0.00549 0.00300 0.06787 0.03636 76 6 C 1S -0.01224 -0.01782 0.00088 -0.01794 -0.01859 77 2S -0.25276 -0.46992 0.26338 -0.57078 -0.57799 78 2PX -0.10736 -0.18210 0.03429 0.01027 0.01580 79 2PY 0.17229 -0.19594 -0.00227 -0.03409 0.08314 80 2PZ -0.16638 0.01383 -0.00164 0.08452 0.13568 81 3S 0.94466 1.63456 -1.27485 2.13256 1.08015 82 3PX 0.47124 0.43255 0.22167 -0.13374 -0.18701 83 3PY -1.85564 1.08510 -0.14317 0.46740 -0.22642 84 3PZ 1.14208 0.23131 0.57143 -0.77119 -0.74377 85 4XX 0.01242 0.01704 0.00577 0.01747 0.06972 86 4YY 0.01804 -0.01082 0.00340 -0.08739 -0.09295 87 4ZZ -0.06831 -0.06250 -0.00047 0.00408 -0.03702 88 4XY -0.00523 -0.08432 0.00269 0.00978 0.08904 89 4XZ -0.02141 -0.00016 0.01905 -0.01585 0.02448 90 4YZ 0.00001 -0.00550 0.00297 -0.06786 -0.03636 91 7 H 1S -0.12894 0.35148 0.02056 -0.06646 -0.18976 92 2S -0.19423 -0.08084 -0.07422 0.23496 0.12631 93 8 H 1S 0.00980 -0.14388 0.03366 0.06469 0.01669 94 2S -0.17984 0.22756 -0.11802 0.28440 0.22210 95 9 H 1S -0.00978 -0.14392 -0.03360 0.06492 0.01687 96 2S 0.17974 0.22755 0.11806 0.28471 0.22241 97 10 H 1S 0.12899 0.35148 -0.02066 -0.06641 -0.18977 98 2S 0.19419 -0.08077 0.07435 0.23494 0.12624 99 11 H 1S 0.04794 -0.31562 0.05810 0.01457 0.11989 100 2S 0.16465 -0.57622 -0.00094 -0.07587 0.11681 101 12 H 1S -0.04796 -0.31572 -0.05803 0.01482 0.11999 102 2S -0.16479 -0.57632 0.00098 -0.07572 0.11686 103 13 C 1S -0.01204 0.01974 0.00239 -0.01325 0.01072 104 2S -0.49376 0.16905 0.42442 0.10502 0.37525 105 2PX 0.01265 0.02773 -0.16507 -0.02623 -0.09723 106 2PY -0.02556 -0.15419 -0.10218 0.06242 -0.04486 107 2PZ 0.01005 0.22997 0.07957 0.09292 0.07936 108 3S 0.69079 0.09659 -2.26617 -0.03876 -0.17717 109 3PX -0.42251 0.08945 -0.12835 0.24001 0.05702 110 3PY 0.10924 0.35135 1.61245 -0.25786 0.35318 111 3PZ -0.65458 -0.37884 -1.17928 0.03090 -0.13724 112 4XX -0.05501 0.03040 0.06577 -0.09505 0.00102 113 4YY -0.01492 0.03872 -0.01313 0.00418 0.05310 114 4ZZ -0.04769 -0.03893 -0.05616 0.06800 -0.02837 115 4XY -0.00479 0.04593 0.03777 0.06908 0.03416 116 4XZ -0.09753 -0.00820 -0.02849 0.02210 0.02323 117 4YZ 0.02186 -0.01032 0.03329 -0.02448 0.07056 118 14 C 1S 0.01205 0.01974 -0.00240 -0.01325 0.01072 119 2S 0.49380 0.16892 -0.42450 0.10544 0.37535 120 2PX -0.01263 0.02777 0.16510 -0.02642 -0.09729 121 2PY -0.02554 0.15421 -0.10222 -0.06223 0.04494 122 2PZ -0.01001 0.22996 -0.07957 0.09291 0.07931 123 3S -0.69076 0.09683 2.26632 -0.04071 -0.17740 124 3PX 0.42246 0.08936 0.12838 0.24038 0.05740 125 3PY 0.10920 -0.35132 1.61262 0.25629 -0.35337 126 3PZ 0.65455 -0.37881 1.17927 0.03100 -0.13660 127 4XX 0.05501 0.03037 -0.06584 -0.09505 0.00099 128 4YY 0.01492 0.03872 0.01312 0.00417 0.05309 129 4ZZ 0.04770 -0.03893 0.05621 0.06800 -0.02832 130 4XY -0.00482 -0.04592 0.03773 -0.06911 -0.03415 131 4XZ 0.09753 -0.00821 0.02849 0.02210 0.02324 132 4YZ 0.02187 0.01032 0.03332 0.02450 -0.07053 133 15 H 1S -0.13623 0.12880 -0.39384 0.13652 -0.11602 134 2S -0.41721 -0.44682 -0.30523 -0.03859 0.04134 135 16 H 1S 0.13626 0.12886 0.39390 0.13652 -0.11582 136 2S 0.41714 -0.44695 0.30514 -0.03877 0.04144 137 17 H 1S -0.11741 -0.15192 -0.03941 0.04295 -0.02161 138 2S -0.05270 0.45524 0.05972 -0.12402 -0.38516 139 18 H 1S 0.11741 -0.15198 0.03948 0.04292 -0.02159 140 2S 0.05280 0.45537 -0.05978 -0.12371 -0.38495 141 19 C 1S 0.00000 -0.00529 0.00001 0.05227 -0.05107 142 2S -0.00003 -0.08721 0.00022 0.81691 -0.78722 143 2PX -0.00003 -0.22104 -0.00002 -0.16853 -0.10868 144 2PY -0.16928 0.00000 -0.12321 0.00006 0.00002 145 2PZ 0.00001 -0.07483 0.00003 0.07343 0.00833 146 3S 0.00008 0.40765 -0.00043 -1.40127 1.65248 147 3PX 0.00001 0.15073 0.00002 0.15955 0.25148 148 3PY 0.56993 -0.00002 0.52705 -0.00018 0.00001 149 3PZ -0.00004 0.12848 -0.00018 -0.58068 -0.19175 150 4XX -0.00001 -0.08739 0.00002 0.02785 -0.20965 151 4YY 0.00000 0.02556 0.00004 0.10913 -0.00399 152 4ZZ 0.00000 0.02364 -0.00001 0.02932 0.03398 153 4XY 0.06240 -0.00001 -0.05650 0.00000 -0.00002 154 4XZ -0.00001 -0.04286 0.00002 0.07596 -0.09120 155 4YZ -0.02626 0.00002 0.19713 -0.00005 0.00002 156 20 O 1S -0.01097 0.00403 0.00323 0.00411 0.00962 157 2S 0.21440 0.13381 0.26007 -0.02670 0.20314 158 2PX 0.08249 -0.13826 0.24245 0.17327 -0.12447 159 2PY 0.31265 -0.04456 0.12062 -0.28154 0.23656 160 2PZ 0.23551 0.04149 -0.32208 -0.12907 -0.05349 161 3S -0.27891 -0.21645 -0.26772 0.14109 -0.58659 162 3PX -0.35636 0.13213 -0.57865 -0.22577 0.11839 163 3PY -0.54156 -0.01235 -0.33988 0.45862 -0.36237 164 3PZ -0.39185 0.02091 0.40807 0.32239 0.16137 165 4XX 0.10176 0.05193 0.01138 0.00734 0.13821 166 4YY -0.00608 -0.00952 0.06244 0.02032 -0.06398 167 4ZZ 0.09345 0.06532 0.15917 -0.07772 0.11558 168 4XY -0.02736 -0.03283 -0.01444 -0.04614 -0.01556 169 4XZ -0.03500 0.03610 0.11673 0.02197 0.01772 170 4YZ -0.01415 0.00335 -0.02746 0.00966 -0.00049 171 21 O 1S 0.01097 0.00403 -0.00323 0.00412 0.00962 172 2S -0.21438 0.13379 -0.26014 -0.02647 0.20318 173 2PX -0.08254 -0.13828 -0.24234 0.17341 -0.12448 174 2PY 0.31267 0.04454 0.12078 0.28137 -0.23665 175 2PZ -0.23550 0.04162 0.32203 -0.12920 -0.05345 176 3S 0.27886 -0.21642 0.26790 0.14043 -0.58690 177 3PX 0.35643 0.13212 0.57853 -0.22595 0.11852 178 3PY -0.54157 0.01239 -0.34012 -0.45822 0.36250 179 3PZ 0.39186 0.02072 -0.40795 0.32259 0.16135 180 4XX -0.10175 0.05195 -0.01139 0.00739 0.13825 181 4YY 0.00607 -0.00953 -0.06244 0.02037 -0.06398 182 4ZZ -0.09344 0.06531 -0.15923 -0.07761 0.11558 183 4XY -0.02736 0.03283 -0.01444 0.04615 0.01555 184 4XZ 0.03501 0.03607 -0.11673 0.02201 0.01768 185 4YZ -0.01415 -0.00335 -0.02745 -0.00964 0.00051 186 22 H 1S 0.00002 0.14565 0.00001 0.09495 -0.08865 187 2S -0.00005 -0.23313 0.00005 0.08019 -0.55444 188 23 H 1S 0.00002 0.09886 0.00004 0.20898 0.00224 189 2S -0.00002 -0.27759 0.00018 0.53688 -0.38042 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14809 1.19962 1.20299 1.25151 1 1 C 1S 0.00036 -0.03050 0.00073 -0.01807 -0.02269 2 2S -0.48303 -0.55154 0.17779 -0.14808 -0.44885 3 2PX -0.09370 0.03409 0.12370 -0.06359 -0.09823 4 2PY 0.23617 0.11113 0.12930 -0.37791 -0.02470 5 2PZ -0.07296 0.00463 -0.05119 0.04335 0.00609 6 3S 0.31045 2.12520 -0.58261 1.70925 0.84822 7 3PX 0.57886 -0.31720 -0.05658 0.53621 0.73372 8 3PY -0.44831 -0.55909 -0.57015 1.78844 0.18607 9 3PZ 0.25033 -0.07819 0.14745 -0.07613 0.55798 10 4XX 0.05140 -0.02270 -0.10504 0.06289 -0.02822 11 4YY -0.04497 -0.03280 0.08666 -0.13605 -0.00654 12 4ZZ -0.04510 -0.00930 0.01626 0.02793 -0.03850 13 4XY 0.04811 -0.02075 0.06517 -0.00079 -0.01032 14 4XZ -0.07621 -0.04127 -0.01820 0.07259 0.04160 15 4YZ -0.02985 -0.00381 0.00196 -0.06609 -0.02954 16 2 C 1S -0.03031 0.02183 -0.02574 -0.01281 -0.04971 17 2S -0.35269 0.37183 -0.41330 -0.14911 -1.01096 18 2PX 0.15334 -0.12452 -0.10083 0.16863 -0.18915 19 2PY 0.00294 0.04699 0.01540 -0.05187 0.10146 20 2PZ -0.02871 -0.01105 -0.02785 0.01982 -0.03549 21 3S 1.22099 -1.52779 0.95621 1.46369 2.07921 22 3PX -0.84572 -0.03249 0.07751 -0.71356 0.42273 23 3PY 0.28636 -0.37097 0.31996 -1.11023 0.20720 24 3PZ 0.19212 -0.30366 -0.09485 0.40878 0.15210 25 4XX -0.08620 0.00659 0.00574 -0.07627 -0.05030 26 4YY -0.01135 0.03133 -0.03839 0.01734 -0.08257 27 4ZZ 0.04030 0.02224 -0.03357 0.04587 -0.02757 28 4XY -0.01949 -0.07477 -0.03747 0.05593 0.01034 29 4XZ -0.00158 -0.01791 0.08420 0.00393 -0.03984 30 4YZ -0.01204 -0.01891 -0.10132 0.04645 0.05641 31 3 C 1S 0.03030 0.02185 -0.02571 0.01286 -0.04970 32 2S 0.35257 0.37207 -0.41302 0.14999 -1.01090 33 2PX -0.15309 -0.12462 -0.10108 -0.16849 -0.18918 34 2PY 0.00302 -0.04698 -0.01547 -0.05185 -0.10148 35 2PZ 0.02848 -0.01105 -0.02788 -0.01976 -0.03555 36 3S -1.22041 -1.52853 0.95377 -1.46573 2.07862 37 3PX 0.84519 -0.03201 0.07862 0.71354 0.42278 38 3PY 0.28614 0.37138 -0.32163 -1.10955 -0.20733 39 3PZ -0.19149 -0.30358 -0.09557 -0.40891 0.15209 40 4XX 0.08623 0.00663 0.00584 0.07628 -0.05028 41 4YY 0.01135 0.03134 -0.03844 -0.01726 -0.08256 42 4ZZ -0.04035 0.02223 -0.03360 -0.04582 -0.02759 43 4XY -0.01955 0.07474 0.03754 0.05588 -0.01032 44 4XZ 0.00160 -0.01790 0.08419 -0.00402 -0.03985 45 4YZ -0.01200 0.01891 0.10139 0.04634 -0.05641 46 4 C 1S -0.00034 -0.03050 0.00075 0.01807 -0.02269 47 2S 0.48296 -0.55115 0.17801 0.14772 -0.44882 48 2PX 0.09361 0.03414 0.12381 0.06343 -0.09820 49 2PY 0.23632 -0.11089 -0.12983 -0.37772 0.02466 50 2PZ 0.07289 0.00471 -0.05127 -0.04333 0.00612 51 3S -0.31018 2.12506 -0.58501 -1.70778 0.84836 52 3PX -0.57859 -0.31753 -0.05746 -0.53630 0.73350 53 3PY -0.44821 0.55851 0.57280 1.78761 -0.18557 54 3PZ -0.25001 -0.07851 0.14761 0.07616 0.55791 55 4XX -0.05144 -0.02272 -0.10513 -0.06274 -0.02825 56 4YY 0.04497 -0.03278 0.08686 0.13591 -0.00651 57 4ZZ 0.04515 -0.00927 0.01621 -0.02794 -0.03849 58 4XY 0.04811 0.02078 -0.06519 -0.00069 0.01034 59 4XZ 0.07620 -0.04120 -0.01832 -0.07259 0.04160 60 4YZ -0.02986 0.00379 -0.00205 -0.06608 0.02952 61 5 C 1S -0.00071 0.01034 -0.00797 -0.01083 0.00994 62 2S -0.11869 0.38186 -0.00516 -0.34129 0.07694 63 2PX -0.04031 0.06504 0.01406 0.12723 -0.09267 64 2PY 0.04184 -0.05382 0.03247 -0.07563 0.02304 65 2PZ -0.00631 0.00916 -0.02494 0.15375 -0.07791 66 3S 0.76812 -1.15477 0.17765 -0.04088 -0.64611 67 3PX 0.52587 0.06449 0.13945 -0.26812 0.17596 68 3PY -0.21070 0.16291 -0.30167 -0.73598 0.15632 69 3PZ 0.72429 0.39784 0.20690 -0.98672 0.52311 70 4XX -0.04359 -0.01572 -0.00049 0.03703 -0.03393 71 4YY -0.00497 0.04673 0.01634 -0.01103 0.04269 72 4ZZ 0.02908 0.01737 -0.03793 -0.06237 0.01585 73 4XY 0.02941 0.05044 0.01029 0.01464 -0.14150 74 4XZ -0.05653 0.00725 0.07828 0.00914 0.02793 75 4YZ 0.04875 -0.05234 0.00950 -0.03759 0.00606 76 6 C 1S 0.00072 0.01035 -0.00795 0.01084 0.00995 77 2S 0.11902 0.38217 -0.00454 0.34146 0.07704 78 2PX 0.04023 0.06512 0.01389 -0.12720 -0.09264 79 2PY 0.04174 0.05386 -0.03258 -0.07553 -0.02304 80 2PZ 0.00616 0.00921 -0.02517 -0.15371 -0.07791 81 3S -0.76871 -1.15632 0.17736 0.04007 -0.64603 82 3PX -0.52571 0.06388 0.13973 0.26786 0.17562 83 3PY -0.21048 -0.16291 0.30065 -0.73673 -0.15672 84 3PZ -0.72380 0.39690 0.20829 0.98640 0.52266 85 4XX 0.04356 -0.01568 -0.00055 -0.03703 -0.03393 86 4YY 0.00503 0.04673 0.01636 0.01103 0.04269 87 4ZZ -0.02908 0.01737 -0.03783 0.06242 0.01587 88 4XY 0.02938 -0.05042 -0.01028 0.01462 0.14151 89 4XZ 0.05652 0.00730 0.07827 -0.00923 0.02796 90 4YZ 0.04876 0.05240 -0.00954 -0.03756 -0.00604 91 7 H 1S 0.02322 -0.10224 0.11451 -0.54261 -0.11345 92 2S 0.16270 0.03437 0.27813 -0.85282 -0.30921 93 8 H 1S -0.29791 0.06884 -0.17864 -0.11446 -0.17683 94 2S -0.48413 0.29165 -0.06924 -0.24719 -0.14680 95 9 H 1S 0.29786 0.06903 -0.17841 0.11477 -0.17680 96 2S 0.48358 0.29198 -0.06885 0.24744 -0.14674 97 10 H 1S -0.02301 -0.10232 0.11532 0.54239 -0.11333 98 2S -0.16291 0.03415 0.27937 0.85236 -0.30901 99 11 H 1S -0.36995 -0.07093 -0.13110 0.06595 -0.01880 100 2S -0.32764 0.13650 -0.18613 0.21657 -0.26614 101 12 H 1S 0.36991 -0.07052 -0.13116 -0.06572 -0.01864 102 2S 0.32746 0.13700 -0.18636 -0.21615 -0.26591 103 13 C 1S 0.00517 0.01874 0.00863 0.00222 0.01885 104 2S -0.36936 0.18722 0.42652 0.15256 0.48308 105 2PX 0.17548 -0.01009 -0.16596 -0.06014 -0.21606 106 2PY 0.20090 -0.00322 -0.01946 0.12782 0.09729 107 2PZ 0.08617 0.00367 -0.07489 0.13133 -0.01919 108 3S 1.25870 0.01921 -1.11411 0.60647 -0.80889 109 3PX -0.78942 0.43472 -0.21598 0.25427 0.69477 110 3PY -0.93647 0.09598 -0.00086 -0.78041 -0.39674 111 3PZ -1.11318 0.10281 -0.26445 -0.28609 0.27151 112 4XX 0.04993 0.04588 0.02236 0.01362 0.10475 113 4YY -0.00071 0.00134 0.08776 0.00879 0.00860 114 4ZZ -0.06040 0.03082 -0.11421 0.01096 -0.03676 115 4XY 0.00075 -0.06567 -0.11795 -0.02226 0.03189 116 4XZ -0.03234 0.00401 0.05391 0.05164 -0.01884 117 4YZ 0.05437 0.11568 -0.00881 0.02850 -0.08202 118 14 C 1S -0.00518 0.01874 0.00864 -0.00224 0.01885 119 2S 0.36896 0.18763 0.42651 -0.15322 0.48304 120 2PX -0.17540 -0.01021 -0.16588 0.06039 -0.21602 121 2PY 0.20093 0.00335 0.01963 0.12781 -0.09727 122 2PZ -0.08628 0.00365 -0.07509 -0.13127 -0.01919 123 3S -1.25841 0.01785 -1.11568 -0.60472 -0.80908 124 3PX 0.78889 0.43513 -0.21628 -0.25401 0.69450 125 3PY -0.93648 -0.09669 -0.00056 -0.78052 0.39669 126 3PZ 1.11325 0.10340 -0.26384 0.28655 0.27133 127 4XX -0.04992 0.04586 0.02236 -0.01365 0.10475 128 4YY 0.00068 0.00133 0.08774 -0.00892 0.00861 129 4ZZ 0.06036 0.03087 -0.11421 -0.01079 -0.03678 130 4XY 0.00072 0.06568 0.11792 -0.02242 -0.03189 131 4XZ 0.03230 0.00405 0.05386 -0.05172 -0.01885 132 4YZ 0.05449 -0.11564 0.00885 0.02847 0.08202 133 15 H 1S -0.34216 0.03370 -0.18005 -0.03867 0.08915 134 2S -0.10176 0.12913 0.29887 0.13571 0.52863 135 16 H 1S 0.34211 0.03391 -0.17994 0.03890 0.08913 136 2S 0.10158 0.12919 0.29881 -0.13613 0.52854 137 17 H 1S -0.00739 0.05974 -0.11828 0.16939 -0.16698 138 2S -0.29415 0.16157 -0.32595 0.09054 -0.35634 139 18 H 1S 0.00738 0.05982 -0.11849 -0.16920 -0.16697 140 2S 0.29447 0.16182 -0.32613 -0.09001 -0.35627 141 19 C 1S -0.00001 0.00541 -0.03740 0.00002 0.03727 142 2S -0.00010 0.08120 -0.59440 0.00038 0.59546 143 2PX 0.00009 -0.04532 0.08259 -0.00004 0.02470 144 2PY 0.08542 0.00001 0.00005 0.05380 -0.00001 145 2PZ -0.00001 -0.04811 0.14546 -0.00010 -0.07805 146 3S 0.00011 -0.28546 1.68973 -0.00116 -1.71769 147 3PX -0.00015 0.17356 0.16507 -0.00010 0.00833 148 3PY -0.01198 0.00003 -0.00014 -0.28553 -0.00009 149 3PZ 0.00038 -0.44291 -0.52640 0.00034 0.40228 150 4XX 0.00007 -0.12844 0.07261 -0.00006 0.05268 151 4YY -0.00004 0.02210 -0.06310 0.00004 -0.03782 152 4ZZ -0.00005 0.09975 -0.04298 0.00004 0.04174 153 4XY -0.06630 -0.00002 0.00000 0.01340 0.00001 154 4XZ -0.00003 0.03795 0.13932 -0.00010 0.00372 155 4YZ 0.02376 0.00002 0.00000 -0.00206 0.00002 156 20 O 1S -0.00894 0.01450 -0.01741 0.00156 -0.00470 157 2S -0.11357 0.20081 -0.30318 0.06030 0.07023 158 2PX -0.03305 0.04162 0.33915 -0.15504 -0.16415 159 2PY -0.19441 0.02495 0.04968 -0.05756 -0.05312 160 2PZ -0.02522 -0.47684 -0.02101 -0.03028 -0.05152 161 3S 0.70696 -0.59122 0.72185 0.02875 0.08763 162 3PX -0.18261 0.04960 -0.88132 0.27426 0.39539 163 3PY 0.34214 0.01310 -0.07878 0.17323 0.05093 164 3PZ -0.03652 0.90227 -0.09617 0.13730 0.15847 165 4XX -0.07128 0.10877 -0.13994 0.02793 -0.05576 166 4YY -0.02408 0.02564 -0.03885 0.02716 0.05008 167 4ZZ -0.02284 0.04180 -0.07903 -0.01863 0.02731 168 4XY -0.01220 -0.05388 0.00797 0.02300 0.00481 169 4XZ 0.04920 0.00476 -0.04095 0.03542 0.03435 170 4YZ 0.01633 0.09883 0.05326 0.03883 0.03915 171 21 O 1S 0.00892 0.01451 -0.01741 -0.00154 -0.00470 172 2S 0.11337 0.20083 -0.30327 -0.05989 0.07020 173 2PX 0.03292 0.04158 0.33929 0.15459 -0.16407 174 2PY -0.19448 -0.02507 -0.04977 -0.05753 0.05314 175 2PZ 0.02570 -0.47677 -0.02095 0.03025 -0.05147 176 3S -0.70642 -0.59142 0.72185 -0.02981 0.08775 177 3PX 0.18277 0.04978 -0.88151 -0.27302 0.39514 178 3PY 0.34233 -0.01288 0.07907 0.17318 -0.05097 179 3PZ 0.03557 0.90221 -0.09637 -0.13707 0.15832 180 4XX 0.07114 0.10880 -0.13997 -0.02773 -0.05577 181 4YY 0.02407 0.02564 -0.03889 -0.02711 0.05007 182 4ZZ 0.02283 0.04179 -0.07901 0.01874 0.02730 183 4XY -0.01227 0.05385 -0.00796 0.02301 -0.00478 184 4XZ -0.04923 0.00473 -0.04099 -0.03538 0.03434 185 4YZ 0.01643 -0.09882 -0.05320 0.03890 -0.03916 186 22 H 1S 0.00003 -0.07454 -0.30368 0.00019 0.18726 187 2S 0.00008 0.00488 -0.38827 0.00027 0.39036 188 23 H 1S -0.00013 0.20210 -0.14658 0.00011 0.08967 189 2S -0.00007 -0.00232 -0.04611 0.00003 0.07200 116 117 118 119 120 V V V V V Eigenvalues -- 1.28997 1.31434 1.32932 1.39992 1.41503 1 1 C 1S -0.00267 0.00524 0.01337 0.00485 0.00689 2 2S -0.03694 -0.26579 0.15242 0.06328 -0.12588 3 2PX 0.00618 -0.11114 0.03434 0.01706 -0.01386 4 2PY -0.04643 0.05510 -0.02077 0.03415 0.07720 5 2PZ -0.03076 -0.07823 -0.00738 0.02818 0.19216 6 3S -0.03277 0.98402 -0.49649 -0.11561 2.03348 7 3PX 0.15728 0.18303 0.03397 -0.40213 -0.52314 8 3PY 0.85757 -0.43044 -0.16325 -0.50287 -1.92283 9 3PZ 0.02148 0.94161 0.21927 -0.51232 -0.42084 10 4XX -0.02098 -0.00190 -0.06968 0.17010 0.04001 11 4YY -0.03070 0.01261 0.03478 0.01995 0.10290 12 4ZZ 0.03155 0.01542 0.02078 -0.18124 -0.09074 13 4XY -0.07057 -0.04539 -0.09541 -0.10121 -0.21608 14 4XZ 0.01305 -0.04326 0.06416 0.11984 0.06579 15 4YZ -0.02540 0.02121 -0.02057 -0.05694 -0.04073 16 2 C 1S 0.00228 0.01043 -0.02367 0.01802 0.01165 17 2S 0.15648 0.22381 -0.47502 0.19957 0.13369 18 2PX -0.01329 -0.05940 -0.04660 0.11346 0.05491 19 2PY 0.01823 -0.01183 0.04040 -0.04610 -0.00472 20 2PZ 0.13755 0.03562 -0.06037 -0.09410 -0.16674 21 3S 0.07601 -0.78849 0.98375 -0.80019 -1.66504 22 3PX 0.34011 0.60467 0.12063 -0.40264 -1.03496 23 3PY -0.33672 0.56110 0.15459 -0.11274 0.09456 24 3PZ -0.32149 -0.25659 0.20565 0.07665 0.34465 25 4XX 0.05257 0.05315 0.02877 -0.14507 -0.08983 26 4YY 0.01897 0.00317 -0.02688 0.03311 0.00989 27 4ZZ -0.04481 -0.04356 -0.05750 0.12911 0.07456 28 4XY 0.03372 -0.02313 0.08177 -0.06337 -0.02819 29 4XZ -0.02051 -0.01881 -0.06610 -0.05451 -0.08539 30 4YZ 0.01576 0.00525 0.02220 0.16984 0.04784 31 3 C 1S -0.00228 -0.01044 -0.02367 0.01802 -0.01165 32 2S -0.15646 -0.22390 -0.47498 0.19952 -0.13368 33 2PX 0.01332 0.05941 -0.04663 0.11348 -0.05484 34 2PY 0.01826 -0.01182 -0.04039 0.04613 -0.00471 35 2PZ -0.13752 -0.03562 -0.06036 -0.09421 0.16669 36 3S -0.07587 0.78876 0.98351 -0.80091 1.66494 37 3PX -0.34006 -0.60471 0.12086 -0.40324 1.03482 38 3PY -0.33684 0.56095 -0.15482 0.11250 0.09468 39 3PZ 0.32143 0.25668 0.20548 0.07688 -0.34445 40 4XX -0.05256 -0.05315 0.02881 -0.14513 0.08972 41 4YY -0.01897 -0.00318 -0.02688 0.03316 -0.00988 42 4ZZ 0.04481 0.04355 -0.05754 0.12911 -0.07448 43 4XY 0.03369 -0.02317 -0.08175 0.06341 -0.02819 44 4XZ 0.02050 0.01879 -0.06613 -0.05457 0.08537 45 4YZ 0.01574 0.00522 -0.02221 -0.16988 0.04774 46 4 C 1S 0.00268 -0.00522 0.01337 0.00486 -0.00687 47 2S 0.03711 0.26605 0.15225 0.06321 0.12609 48 2PX -0.00618 0.11120 0.03428 0.01706 0.01391 49 2PY -0.04641 0.05508 0.02073 -0.03425 0.07726 50 2PZ 0.03076 0.07823 -0.00739 0.02830 -0.19218 51 3S 0.03205 -0.98483 -0.49573 -0.11434 -2.03408 52 3PX -0.15732 -0.18311 0.03404 -0.40241 0.52286 53 3PY 0.85744 -0.43024 0.16358 0.50444 -1.92271 54 3PZ -0.02143 -0.94167 0.21976 -0.51234 0.42050 55 4XX 0.02098 0.00188 -0.06970 0.17010 -0.03991 56 4YY 0.03072 -0.01259 0.03479 0.02003 -0.10292 57 4ZZ -0.03155 -0.01541 0.02080 -0.18128 0.09068 58 4XY -0.07058 -0.04536 0.09546 0.10134 -0.21607 59 4XZ -0.01304 0.04329 0.06415 0.11989 -0.06574 60 4YZ -0.02541 0.02122 0.02057 0.05698 -0.04070 61 5 C 1S -0.03121 -0.02920 0.00909 -0.00351 -0.04953 62 2S -0.67407 -0.56084 0.32339 0.03853 -0.90289 63 2PX -0.18862 -0.05141 0.03620 -0.05445 0.12236 64 2PY -0.03631 0.05322 0.07035 0.06910 0.02599 65 2PZ -0.04531 0.00433 -0.09303 0.00733 0.07039 66 3S 1.60219 2.59934 -0.33656 0.50437 5.14140 67 3PX 1.06457 0.20935 0.00239 0.16986 -1.04386 68 3PY -0.11356 -0.12615 -0.20144 -0.53854 2.77049 69 3PZ 1.10825 -0.28942 0.31216 0.09325 -2.23148 70 4XX 0.05957 -0.00908 -0.14621 -0.06651 0.11374 71 4YY -0.01025 -0.01266 0.05376 -0.02262 0.01069 72 4ZZ -0.11231 -0.03839 0.07485 0.10907 -0.15339 73 4XY -0.00795 -0.00973 0.00623 -0.10960 -0.02349 74 4XZ -0.04929 -0.01279 -0.05169 -0.19412 0.16027 75 4YZ 0.04936 0.04446 0.02239 0.00899 0.02018 76 6 C 1S 0.03120 0.02920 0.00907 -0.00355 0.04953 77 2S 0.67388 0.56084 0.32290 0.03787 0.90295 78 2PX 0.18860 0.05145 0.03616 -0.05437 -0.12237 79 2PY -0.03631 0.05320 -0.07038 -0.06913 0.02593 80 2PZ 0.04533 -0.00434 -0.09303 0.00738 -0.07048 81 3S -1.60168 -2.59905 -0.33436 0.50824 -5.14100 82 3PX -1.06458 -0.20937 0.00249 0.16914 1.04397 83 3PY -0.11342 -0.12600 0.20119 0.53662 2.77068 84 3PZ -1.10849 0.28933 0.31184 0.09167 2.23174 85 4XX -0.05955 0.00904 -0.14620 -0.06644 -0.11373 86 4YY 0.01022 0.01265 0.05376 -0.02261 -0.01070 87 4ZZ 0.11231 0.03842 0.07480 0.10897 0.15337 88 4XY -0.00796 -0.00973 -0.00622 0.10963 -0.02335 89 4XZ 0.04928 0.01277 -0.05169 -0.19402 -0.16030 90 4YZ 0.04933 0.04444 -0.02242 -0.00902 0.02006 91 7 H 1S -0.23813 0.03879 0.16169 0.15236 0.25641 92 2S -0.29056 -0.01293 0.04418 0.21520 0.48500 93 8 H 1S 0.08416 0.14712 -0.10329 0.09536 -0.10438 94 2S 0.22162 0.20773 -0.16671 -0.15174 -0.24703 95 9 H 1S -0.08415 -0.14714 -0.10325 0.09526 0.10442 96 2S -0.22162 -0.20779 -0.16662 -0.15194 0.24691 97 10 H 1S 0.23819 -0.03867 0.16172 0.15259 -0.25622 98 2S 0.29056 0.01308 0.04418 0.21563 -0.48490 99 11 H 1S -0.44745 -0.19555 -0.05015 -0.14903 0.38540 100 2S -0.73927 -0.30779 -0.06925 -0.15516 0.72760 101 12 H 1S 0.44746 0.19551 -0.05025 -0.14876 -0.38543 102 2S 0.73927 0.30778 -0.06941 -0.15467 -0.72775 103 13 C 1S -0.02561 0.00959 -0.00970 -0.00082 -0.01112 104 2S -0.35305 -0.21724 -0.22773 -0.05505 -0.43070 105 2PX -0.03958 0.04221 0.06773 0.08522 0.15587 106 2PY -0.01678 0.00714 -0.03189 -0.04333 -0.06700 107 2PZ -0.11219 -0.13169 -0.11002 0.07886 -0.05173 108 3S 1.89925 0.80385 0.30283 0.12057 1.17220 109 3PX 0.59252 0.81509 0.07487 -0.22845 -0.18352 110 3PY -1.30729 0.56592 0.00429 0.15237 -0.37635 111 3PZ 0.68081 1.35542 0.26573 -0.22009 0.28015 112 4XX -0.12555 0.07910 -0.15450 0.20373 0.06917 113 4YY 0.01033 -0.00532 0.00757 0.02279 0.01299 114 4ZZ 0.09129 -0.00627 0.08743 -0.24570 -0.08031 115 4XY -0.02485 0.01118 0.24788 0.05567 -0.02226 116 4XZ -0.04605 0.02121 -0.11901 -0.01120 -0.06158 117 4YZ 0.00474 -0.00068 -0.02434 -0.07458 0.00708 118 14 C 1S 0.02561 -0.00960 -0.00971 -0.00083 0.01111 119 2S 0.35293 0.21711 -0.22798 -0.05531 0.43049 120 2PX 0.03962 -0.04215 0.06776 0.08532 -0.15577 121 2PY -0.01675 0.00716 0.03190 0.04339 -0.06700 122 2PZ 0.11221 0.13168 -0.11010 0.07881 0.05170 123 3S -1.89906 -0.80370 0.30377 0.12115 -1.17165 124 3PX -0.59265 -0.81520 0.07524 -0.22853 0.18351 125 3PY -1.30735 0.56585 -0.00427 -0.15233 -0.37649 126 3PZ -0.68077 -1.35545 0.26642 -0.21979 -0.27997 127 4XX 0.12551 -0.07917 -0.15447 0.20376 -0.06895 128 4YY -0.01034 0.00532 0.00759 0.02281 -0.01302 129 4ZZ -0.09127 0.00629 0.08741 -0.24575 0.08013 130 4XY -0.02494 0.01106 -0.24790 -0.05567 -0.02247 131 4XZ 0.04603 -0.02126 -0.11902 -0.01123 0.06150 132 4YZ 0.00478 -0.00068 0.02434 0.07457 0.00723 133 15 H 1S 0.19137 0.11284 0.10667 -0.01375 0.02720 134 2S 0.28892 0.20135 0.01898 -0.17486 0.02196 135 16 H 1S -0.19135 -0.11283 0.10670 -0.01372 -0.02724 136 2S -0.28901 -0.20142 0.01909 -0.17482 -0.02198 137 17 H 1S -0.02929 -0.07100 -0.08836 0.10196 0.19937 138 2S -0.03006 0.04835 -0.03599 0.18950 0.32913 139 18 H 1S 0.02928 0.07099 -0.08842 0.10205 -0.19931 140 2S 0.03004 -0.04838 -0.03597 0.18964 -0.32903 141 19 C 1S 0.00000 -0.00001 -0.02261 -0.01887 0.00000 142 2S -0.00001 -0.00016 -0.45087 -0.20945 0.00009 143 2PX -0.00001 -0.00002 -0.11652 -0.01167 -0.00001 144 2PY 0.06292 -0.20294 0.00004 0.00001 0.01400 145 2PZ -0.00001 0.00001 0.00350 0.00146 0.00001 146 3S 0.00000 0.00048 1.47768 0.84452 -0.00027 147 3PX 0.00001 0.00002 0.16326 -0.00634 0.00014 148 3PY 0.55249 -1.22075 0.00015 -0.00002 0.18478 149 3PZ 0.00005 -0.00003 -0.36969 -0.17738 -0.00013 150 4XX -0.00002 -0.00005 -0.23546 0.00772 -0.00002 151 4YY 0.00001 0.00004 0.17130 -0.04016 -0.00002 152 4ZZ 0.00001 -0.00001 0.03094 0.03391 0.00004 153 4XY -0.03095 0.13706 -0.00001 0.00001 -0.02984 154 4XZ -0.00004 -0.00004 -0.13757 0.10838 0.00004 155 4YZ -0.13777 0.16017 -0.00005 0.00000 -0.02508 156 20 O 1S 0.01586 -0.00318 0.02312 0.00411 0.00570 157 2S 0.08189 -0.05089 0.16111 0.02981 0.03199 158 2PX 0.29717 -0.40090 0.13404 0.09171 0.05713 159 2PY -0.01094 0.20435 0.03461 0.00216 -0.00034 160 2PZ -0.07461 -0.22292 -0.06889 -0.01146 0.00973 161 3S -0.80795 -0.25142 -0.83286 -0.12429 -0.28195 162 3PX -0.53896 1.41996 -0.30895 -0.27704 -0.10527 163 3PY 0.26379 -0.57025 0.09583 0.04468 0.07875 164 3PZ 0.05251 0.70413 0.10771 0.09009 -0.02537 165 4XX 0.09914 -0.02088 0.20348 -0.15977 -0.04827 166 4YY 0.03533 -0.10561 -0.14802 0.01983 0.02456 167 4ZZ -0.03096 0.08119 0.14089 0.16703 0.06215 168 4XY -0.07205 0.05409 -0.10630 -0.07785 -0.06249 169 4XZ -0.09991 -0.01055 -0.03844 0.05982 -0.01870 170 4YZ 0.03429 -0.00587 -0.09223 0.11414 0.03442 171 21 O 1S -0.01586 0.00318 0.02312 0.00412 -0.00570 172 2S -0.08190 0.05090 0.16115 0.02983 -0.03194 173 2PX -0.29721 0.40099 0.13394 0.09173 -0.05711 174 2PY -0.01096 0.20432 -0.03469 -0.00218 -0.00036 175 2PZ 0.07470 0.22294 -0.06898 -0.01147 -0.00983 176 3S 0.80800 0.25120 -0.83325 -0.12447 0.28178 177 3PX 0.53904 -1.42021 -0.30848 -0.27702 0.10537 178 3PY 0.26386 -0.57026 -0.09566 -0.04466 0.07883 179 3PZ -0.05269 -0.70418 0.10800 0.09010 0.02576 180 4XX -0.09912 0.02095 0.20348 -0.15980 0.04811 181 4YY -0.03539 0.10552 -0.14803 0.01982 -0.02456 182 4ZZ 0.03099 -0.08113 0.14095 0.16708 -0.06195 183 4XY -0.07204 0.05414 0.10629 0.07788 -0.06240 184 4XZ 0.09991 0.01053 -0.03844 0.05980 0.01876 185 4YZ 0.03434 -0.00582 0.09226 -0.11415 0.03431 186 22 H 1S 0.00002 -0.00005 -0.15795 -0.12177 -0.00001 187 2S -0.00001 -0.00011 -0.42769 -0.09752 -0.00001 188 23 H 1S 0.00000 -0.00002 -0.00090 -0.07495 0.00004 189 2S -0.00002 -0.00005 -0.13070 -0.10662 0.00005 121 122 123 124 125 V V V V V Eigenvalues -- 1.44140 1.46297 1.48673 1.53314 1.56383 1 1 C 1S -0.01078 -0.04231 -0.00030 -0.01460 0.02191 2 2S -0.09062 -0.48614 0.14061 -0.06214 0.41640 3 2PX -0.03345 -0.06894 0.13451 -0.03967 0.07318 4 2PY 0.08532 -0.04512 0.02391 -0.03543 -0.06148 5 2PZ 0.06343 0.06742 -0.02450 0.01700 -0.04956 6 3S 0.16414 1.73982 0.22156 0.14471 -1.50951 7 3PX -0.13915 -0.09180 -0.04251 0.67322 0.29086 8 3PY -0.35172 0.33608 -0.46236 0.53990 0.83456 9 3PZ -0.42303 -0.09759 0.35534 0.51699 0.25110 10 4XX 0.04856 -0.13950 -0.10990 -0.02554 -0.00835 11 4YY 0.08151 0.01969 0.02672 -0.00021 -0.01449 12 4ZZ -0.14014 0.07051 0.06685 0.01347 -0.00629 13 4XY -0.13858 -0.18345 0.12800 -0.03947 0.08387 14 4XZ 0.10009 0.10622 -0.06122 -0.05441 0.08707 15 4YZ -0.01123 0.16331 -0.02032 -0.03371 -0.07281 16 2 C 1S 0.00349 0.03314 -0.01575 -0.01336 -0.03623 17 2S -0.11499 0.38843 -0.20394 -0.17975 -0.45630 18 2PX -0.07353 -0.02905 0.01025 0.04532 0.07831 19 2PY 0.04554 -0.03213 -0.00596 0.05142 -0.04417 20 2PZ -0.07007 0.03211 -0.05657 0.09617 -0.00794 21 3S -0.30076 -1.21833 0.51931 0.88529 2.30525 22 3PX -0.07067 -0.05380 -0.12700 0.23107 -0.02778 23 3PY -0.16015 -0.32893 0.15334 0.14687 -0.25757 24 3PZ 0.04719 -0.26527 0.23763 0.04801 0.35591 25 4XX -0.05401 0.20153 -0.01898 -0.00389 -0.06815 26 4YY 0.00678 0.03590 -0.01411 0.05406 0.00583 27 4ZZ 0.05486 -0.19892 0.00878 -0.05599 0.03928 28 4XY -0.08466 0.17019 -0.01875 0.15781 0.02860 29 4XZ -0.03517 0.03490 0.02766 -0.13540 0.05162 30 4YZ 0.06343 -0.19533 -0.03712 0.05816 0.03327 31 3 C 1S 0.00349 0.03315 0.01575 -0.01335 0.03623 32 2S -0.11504 0.38851 0.20394 -0.17955 0.45635 33 2PX -0.07358 -0.02904 -0.01025 0.04530 -0.07831 34 2PY -0.04554 0.03212 -0.00596 -0.05144 -0.04416 35 2PZ -0.06998 0.03212 0.05656 0.09618 0.00789 36 3S -0.30011 -1.21851 -0.51929 0.88462 -2.30552 37 3PX -0.07007 -0.05388 0.12699 0.23113 0.02773 38 3PY 0.16012 0.32903 0.15340 -0.14695 -0.25747 39 3PZ 0.04695 -0.26525 -0.23756 0.04796 -0.35594 40 4XX -0.05395 0.20155 0.01899 -0.00382 0.06815 41 4YY 0.00679 0.03584 0.01411 0.05405 -0.00583 42 4ZZ 0.05479 -0.19888 -0.00880 -0.05605 -0.03927 43 4XY 0.08466 -0.17019 -0.01876 -0.15780 0.02863 44 4XZ -0.03513 0.03491 -0.02765 -0.13540 -0.05160 45 4YZ -0.06341 0.19537 -0.03711 -0.05812 0.03329 46 4 C 1S -0.01078 -0.04231 0.00030 -0.01461 -0.02190 47 2S -0.09052 -0.48609 -0.14062 -0.06218 -0.41632 48 2PX -0.03343 -0.06892 -0.13452 -0.03968 -0.07315 49 2PY -0.08530 0.04515 0.02392 0.03545 -0.06149 50 2PZ 0.06333 0.06741 0.02450 0.01699 0.04954 51 3S 0.16304 1.73976 -0.22152 0.14490 1.50928 52 3PX -0.13899 -0.09185 0.04255 0.67318 -0.29111 53 3PY 0.35094 -0.33633 -0.46242 -0.54006 0.83477 54 3PZ -0.42281 -0.09778 -0.35539 0.51691 -0.25126 55 4XX 0.04852 -0.13952 0.10989 -0.02559 0.00837 56 4YY 0.08147 0.01970 -0.02673 -0.00023 0.01449 57 4ZZ -0.14008 0.07052 -0.06684 0.01354 0.00627 58 4XY 0.13846 0.18341 0.12799 0.03943 0.08390 59 4XZ 0.10007 0.10621 0.06123 -0.05446 -0.08705 60 4YZ 0.01122 -0.16331 -0.02032 0.03367 -0.07281 61 5 C 1S -0.00270 0.00162 -0.00073 0.00375 0.00229 62 2S -0.00597 -0.17445 -0.16642 -0.13250 -0.11656 63 2PX -0.07803 0.07065 -0.03910 -0.04425 -0.05911 64 2PY 0.04396 -0.08792 -0.00473 -0.07033 -0.02252 65 2PZ 0.03104 0.13651 0.06151 0.19853 0.01875 66 3S 0.38543 -0.40490 0.87323 -0.51739 -0.51367 67 3PX 0.17675 -0.07232 -0.38937 -0.20612 0.36288 68 3PY -0.41629 0.51509 0.28532 0.59114 -0.27593 69 3PZ 0.14960 -0.20456 -0.87038 -0.27029 0.38582 70 4XX -0.14191 -0.03458 -0.01584 -0.09009 0.08196 71 4YY 0.01133 0.00715 -0.00373 -0.06486 0.00012 72 4ZZ 0.14457 0.02640 0.04309 0.18475 -0.05805 73 4XY -0.04857 -0.24117 -0.02032 0.40931 0.02186 74 4XZ -0.18503 -0.06336 -0.10520 -0.04763 -0.03197 75 4YZ -0.05616 0.00900 -0.02364 -0.26789 -0.01028 76 6 C 1S -0.00267 0.00162 0.00073 0.00376 -0.00229 77 2S -0.00546 -0.17439 0.16641 -0.13234 0.11659 78 2PX -0.07808 0.07065 0.03908 -0.04426 0.05910 79 2PY -0.04394 0.08793 -0.00473 0.07033 -0.02255 80 2PZ 0.03100 0.13653 -0.06153 0.19854 -0.01881 81 3S 0.38275 -0.40543 -0.87325 -0.51807 0.51396 82 3PX 0.17716 -0.07232 0.38938 -0.20617 -0.36280 83 3PY 0.41759 -0.51497 0.28523 -0.59079 -0.27563 84 3PZ 0.15070 -0.20450 0.87040 -0.27028 -0.38578 85 4XX -0.14199 -0.03459 0.01587 -0.09015 -0.08192 86 4YY 0.01132 0.00715 0.00374 -0.06490 -0.00011 87 4ZZ 0.14467 0.02642 -0.04311 0.18485 0.05800 88 4XY 0.04857 0.24118 -0.02033 -0.40929 0.02196 89 4XZ -0.18510 -0.06336 0.10521 -0.04771 0.03198 90 4YZ 0.05617 -0.00899 -0.02365 0.26789 -0.01037 91 7 H 1S -0.02392 -0.24027 0.04481 -0.18983 -0.06557 92 2S 0.15834 -0.32280 0.17386 -0.22271 -0.12590 93 8 H 1S -0.02736 0.16912 -0.10071 -0.00143 -0.13362 94 2S 0.02014 0.16214 -0.18064 -0.01094 -0.27956 95 9 H 1S -0.02729 0.16913 0.10071 -0.00138 0.13365 96 2S 0.02032 0.16214 0.18063 -0.01084 0.27954 97 10 H 1S -0.02400 -0.24032 -0.04482 -0.18987 0.06566 98 2S 0.15816 -0.32288 -0.17390 -0.22277 0.12602 99 11 H 1S -0.17115 0.07832 0.16847 0.07804 -0.04440 100 2S -0.16439 0.23276 0.28860 0.28743 -0.17308 101 12 H 1S -0.17130 0.07833 -0.16845 0.07805 0.04437 102 2S -0.16471 0.23276 -0.28860 0.28743 0.17296 103 13 C 1S 0.00937 0.01922 0.00277 0.01314 -0.01254 104 2S 0.16044 0.27584 0.12733 0.33368 0.03128 105 2PX -0.10321 -0.06928 -0.01675 -0.10650 -0.04722 106 2PY -0.01881 -0.00385 0.04221 0.03983 0.00257 107 2PZ 0.07022 0.06909 0.05210 0.06973 -0.04357 108 3S -0.41320 -0.81504 -1.20595 -0.77881 -0.89639 109 3PX 0.04831 -0.02200 -0.33387 0.07975 -1.05682 110 3PY -0.07473 -0.27825 0.99058 -0.31441 -0.25560 111 3PZ -0.12772 -0.24072 -0.70353 -0.15219 -0.30051 112 4XX -0.18105 0.01179 0.06917 0.01373 0.00245 113 4YY 0.04357 0.05877 -0.01657 0.05110 0.00536 114 4ZZ 0.12286 -0.08192 -0.08145 -0.09648 -0.08975 115 4XY -0.25740 -0.01952 -0.04599 -0.00811 0.00877 116 4XZ 0.09087 -0.02202 0.01314 0.01934 -0.01464 117 4YZ 0.20781 -0.03225 0.03908 -0.04748 -0.03627 118 14 C 1S 0.00938 0.01922 -0.00277 0.01315 0.01254 119 2S 0.16068 0.27589 -0.12732 0.33367 -0.03146 120 2PX -0.10328 -0.06930 0.01676 -0.10649 0.04725 121 2PY 0.01880 0.00385 0.04221 -0.03983 0.00259 122 2PZ 0.07024 0.06909 -0.05211 0.06974 0.04356 123 3S -0.41402 -0.81514 1.20598 -0.77838 0.89670 124 3PX 0.04833 -0.02197 0.33389 0.08001 1.05682 125 3PY 0.07438 0.27822 0.99058 0.31447 -0.25569 126 3PZ -0.12784 -0.24074 0.70351 -0.15215 0.30060 127 4XX -0.18108 0.01176 -0.06912 0.01367 -0.00242 128 4YY 0.04353 0.05878 0.01656 0.05110 -0.00538 129 4ZZ 0.12292 -0.08190 0.08143 -0.09640 0.08976 130 4XY 0.25739 0.01951 -0.04598 0.00811 0.00881 131 4XZ 0.09089 -0.02201 -0.01316 0.01936 0.01459 132 4YZ -0.20779 0.03225 0.03909 0.04745 -0.03633 133 15 H 1S 0.06372 0.13116 -0.18139 0.10247 0.01974 134 2S -0.01708 0.03505 -0.29934 0.13996 0.07216 135 16 H 1S 0.06374 0.13116 0.18138 0.10244 -0.01972 136 2S -0.01713 0.03504 0.29933 0.13994 -0.07225 137 17 H 1S 0.02547 0.12218 -0.02462 -0.05454 -0.07910 138 2S 0.06274 0.09201 0.00531 -0.14049 -0.19852 139 18 H 1S 0.02537 0.12221 0.02463 -0.05448 0.07911 140 2S 0.06255 0.09203 -0.00528 -0.14044 0.19859 141 19 C 1S -0.01050 -0.02737 0.00000 -0.02243 0.00001 142 2S -0.19018 -0.35417 0.00002 -0.27245 0.00007 143 2PX 0.00545 -0.03561 0.00000 -0.01993 0.00000 144 2PY 0.00000 0.00000 -0.11157 -0.00001 -0.10500 145 2PZ -0.03036 -0.03290 0.00001 -0.03931 0.00000 146 3S 0.72228 1.57190 -0.00007 1.25870 -0.00026 147 3PX -0.29694 -0.24146 0.00000 -0.27724 0.00004 148 3PY 0.00004 0.00004 -0.38361 0.00001 -0.20245 149 3PZ 0.30790 0.08596 0.00001 0.16463 0.00005 150 4XX 0.03065 -0.01197 0.00001 0.00889 -0.00001 151 4YY 0.05454 0.04022 -0.00004 0.01871 0.00002 152 4ZZ -0.08916 -0.02023 0.00003 -0.01472 -0.00001 153 4XY 0.00000 0.00000 0.23567 -0.00001 -0.06829 154 4XZ -0.06494 0.01298 0.00000 0.01879 -0.00001 155 4YZ -0.00004 0.00000 -0.45729 0.00001 0.21550 156 20 O 1S -0.00034 0.00208 -0.02341 0.00644 -0.05018 157 2S 0.02718 0.05440 -0.35104 0.11949 -0.92107 158 2PX -0.00337 0.07248 -0.02445 0.02790 0.09154 159 2PY -0.02773 -0.06618 0.11354 -0.04309 0.15018 160 2PZ 0.10071 0.06323 -0.09509 0.06282 0.11093 161 3S -0.09078 -0.14538 1.13298 -0.31052 2.50904 162 3PX -0.10156 -0.45845 0.01353 -0.28581 -0.39503 163 3PY 0.13756 0.28358 -0.45101 0.26287 -0.50088 164 3PZ -0.37355 -0.27396 0.29563 -0.23722 -0.52213 165 4XX 0.16977 -0.02409 -0.02022 -0.02812 -0.35104 166 4YY 0.02391 -0.00746 -0.17631 0.02917 -0.34554 167 4ZZ -0.18456 0.07012 -0.08370 0.08706 0.02105 168 4XY 0.06187 -0.05493 -0.10334 -0.04248 0.03619 169 4XZ -0.04303 0.02505 -0.15563 0.04485 -0.13268 170 4YZ -0.10340 0.01748 0.29797 0.03488 -0.18416 171 21 O 1S -0.00034 0.00208 0.02341 0.00646 0.05017 172 2S 0.02716 0.05439 0.35106 0.11973 0.92104 173 2PX -0.00340 0.07247 0.02443 0.02787 -0.09157 174 2PY 0.02773 0.06618 0.11355 0.04315 0.15017 175 2PZ 0.10073 0.06322 0.09507 0.06278 -0.11094 176 3S -0.09062 -0.14532 -1.13300 -0.31114 -2.50893 177 3PX -0.10152 -0.45841 -0.01348 -0.28567 0.39514 178 3PY -0.13752 -0.28356 -0.45101 -0.26303 -0.50079 179 3PZ -0.37360 -0.27394 -0.29557 -0.23708 0.52218 180 4XX 0.16977 -0.02408 0.02019 -0.02798 0.35106 181 4YY 0.02392 -0.00747 0.17636 0.02925 0.34549 182 4ZZ -0.18460 0.07010 0.08369 0.08702 -0.02104 183 4XY -0.06192 0.05492 -0.10332 0.04247 0.03621 184 4XZ -0.04300 0.02504 0.15565 0.04488 0.13265 185 4YZ 0.10345 -0.01746 0.29793 -0.03487 -0.18416 186 22 H 1S 0.02378 -0.11253 0.00001 -0.07443 0.00002 187 2S 0.02661 -0.10810 0.00001 -0.02856 0.00004 188 23 H 1S -0.08103 -0.15983 0.00000 -0.15847 0.00002 189 2S -0.17373 -0.25744 0.00001 -0.22670 0.00001 126 127 128 129 130 V V V V V Eigenvalues -- 1.58416 1.62900 1.64401 1.67987 1.73242 1 1 C 1S -0.05603 0.00145 0.03657 0.02153 -0.01406 2 2S -0.71969 -0.06029 0.54497 0.14522 -0.12223 3 2PX -0.06387 0.06367 0.03485 0.07048 -0.00255 4 2PY -0.01491 0.02045 0.01491 0.02120 0.09579 5 2PZ 0.08761 0.10291 -0.06332 0.00066 -0.03758 6 3S 2.37097 1.38786 -3.02866 -0.58358 0.45473 7 3PX 0.06894 -0.14264 -0.02326 0.08804 -0.07121 8 3PY 0.03160 -1.04094 0.96428 -0.45681 -0.74318 9 3PZ -0.79586 0.09237 0.02289 0.20392 -0.02651 10 4XX 0.09338 -0.13616 0.09541 0.03002 0.01163 11 4YY -0.07406 0.01154 0.06447 -0.09222 0.01318 12 4ZZ -0.07263 0.14090 -0.16989 0.09677 -0.03438 13 4XY 0.16164 0.11946 -0.11181 0.02567 -0.08322 14 4XZ -0.06442 -0.16401 0.22857 -0.04363 -0.05365 15 4YZ -0.11107 -0.04828 -0.01803 0.06226 -0.16046 16 2 C 1S 0.02933 -0.01377 -0.03130 -0.01082 0.01261 17 2S 0.34060 -0.17082 -0.39413 -0.13433 0.14382 18 2PX -0.06273 0.00319 0.01375 0.00116 0.05937 19 2PY -0.00886 0.01629 -0.02865 -0.06734 0.04615 20 2PZ -0.01445 -0.08036 0.02474 0.02396 0.07934 21 3S -1.52555 -0.04404 2.13581 0.56032 -0.49431 22 3PX -0.34031 -0.52602 0.51498 0.03090 -0.18358 23 3PY -0.44510 0.04231 -0.31625 0.34543 -0.00109 24 3PZ -0.20571 0.32616 0.07654 0.02751 -0.27847 25 4XX -0.11333 -0.01153 -0.02948 -0.00067 -0.07466 26 4YY 0.00912 -0.01785 0.01855 -0.03728 0.19544 27 4ZZ 0.14076 0.01797 0.00717 0.02365 -0.10994 28 4XY -0.23739 -0.01244 0.01326 0.14306 0.13290 29 4XZ 0.04410 -0.03703 0.03744 -0.11665 -0.20797 30 4YZ 0.02299 -0.05957 0.10129 0.19888 0.05956 31 3 C 1S 0.02933 0.01377 0.03131 -0.01081 0.01267 32 2S 0.34061 0.17075 0.39428 -0.13431 0.14455 33 2PX -0.06273 -0.00318 -0.01374 0.00117 0.05949 34 2PY 0.00887 0.01625 -0.02863 0.06734 -0.04617 35 2PZ -0.01441 0.08037 -0.02475 0.02397 0.07935 36 3S -1.52516 0.04429 -2.13633 0.56042 -0.49645 37 3PX -0.34007 0.52610 -0.51510 0.03091 -0.18393 38 3PY 0.44521 0.04239 -0.31618 -0.34543 0.00062 39 3PZ -0.20574 -0.32606 -0.07668 0.02758 -0.27834 40 4XX -0.11336 0.01154 0.02943 -0.00063 -0.07465 41 4YY 0.00915 0.01789 -0.01856 -0.03725 0.19544 42 4ZZ 0.14075 -0.01803 -0.00710 0.02359 -0.10991 43 4XY 0.23737 -0.01249 0.01330 -0.14305 -0.13285 44 4XZ 0.04413 0.03701 -0.03745 -0.11664 -0.20791 45 4YZ -0.02304 -0.05955 0.10127 -0.19890 -0.05953 46 4 C 1S -0.05603 -0.00145 -0.03659 0.02153 -0.01405 47 2S -0.71952 0.06037 -0.54518 0.14533 -0.12192 48 2PX -0.06388 -0.06368 -0.03486 0.07048 -0.00258 49 2PY 0.01492 0.02048 0.01489 -0.02121 -0.09571 50 2PZ 0.08756 -0.10292 0.06334 0.00063 -0.03768 51 3S 2.36979 -1.38808 3.02935 -0.58426 0.45392 52 3PX 0.06904 0.14273 0.02327 0.08803 -0.07137 53 3PY -0.03219 -1.04113 0.96442 0.45656 0.74266 54 3PZ -0.79597 -0.09232 -0.02305 0.20390 -0.02677 55 4XX 0.09345 0.13613 -0.09535 0.03002 0.01166 56 4YY -0.07408 -0.01151 -0.06450 -0.09218 0.01317 57 4ZZ -0.07268 -0.14091 0.16987 0.09674 -0.03439 58 4XY -0.16160 0.11954 -0.11185 -0.02560 0.08321 59 4XZ -0.06433 0.16406 -0.22862 -0.04359 -0.05363 60 4YZ 0.11106 -0.04829 -0.01801 -0.06233 0.16042 61 5 C 1S -0.00060 -0.02161 0.02046 0.00958 -0.00548 62 2S 0.04558 -0.48691 0.38888 0.08335 -0.06793 63 2PX 0.03389 0.00537 0.01780 0.04113 0.06330 64 2PY 0.00399 -0.02634 0.00994 0.02507 0.09793 65 2PZ -0.00583 0.11276 -0.08263 -0.04926 0.11177 66 3S -0.09900 2.72397 -2.46840 -0.21984 0.02547 67 3PX -0.00508 -0.85742 0.57636 -0.06398 0.08450 68 3PY -0.06197 1.27740 -0.53954 -0.09850 -0.34367 69 3PZ 0.21703 -1.93414 1.67281 0.14649 0.17734 70 4XX 0.01863 -0.01254 0.10262 0.12534 0.09064 71 4YY 0.03278 -0.00946 0.01717 0.06438 -0.12719 72 4ZZ -0.05549 0.05251 -0.12354 -0.18998 0.04828 73 4XY -0.03336 -0.07337 0.08487 -0.01838 -0.08619 74 4XZ 0.10095 -0.14836 0.17416 0.11086 0.20212 75 4YZ -0.02209 -0.03332 0.02884 0.09132 0.02992 76 6 C 1S -0.00059 0.02161 -0.02046 0.00959 -0.00547 77 2S 0.04588 0.48685 -0.38885 0.08353 -0.06787 78 2PX 0.03389 -0.00541 -0.01779 0.04115 0.06327 79 2PY -0.00400 -0.02632 0.00992 -0.02506 -0.09792 80 2PZ -0.00589 -0.11272 0.08263 -0.04928 0.11178 81 3S -0.10075 -2.72396 2.46837 -0.22083 0.02445 82 3PX -0.00464 0.85744 -0.57635 -0.06385 0.08478 83 3PY 0.06257 1.27714 -0.53932 0.09878 0.34379 84 3PZ 0.21811 1.93413 -1.67273 0.14699 0.17811 85 4XX 0.01865 0.01249 -0.10259 0.12535 0.09066 86 4YY 0.03278 0.00944 -0.01716 0.06439 -0.12720 87 4ZZ -0.05551 -0.05244 0.12351 -0.19001 0.04827 88 4XY 0.03332 -0.07344 0.08491 0.01836 0.08619 89 4XZ 0.10101 0.14828 -0.17409 0.11091 0.20214 90 4YZ 0.02209 -0.03325 0.02881 -0.09129 -0.02994 91 7 H 1S -0.29131 0.08846 0.05406 0.24685 0.06005 92 2S -0.27523 0.25814 -0.03602 0.25991 0.32690 93 8 H 1S 0.06025 -0.18492 -0.02874 -0.06294 0.06064 94 2S 0.16027 -0.21072 -0.03021 -0.07888 0.02391 95 9 H 1S 0.06030 0.18492 0.02878 -0.06294 0.06081 96 2S 0.16033 0.21070 0.03024 -0.07890 0.02390 97 10 H 1S -0.29134 -0.08849 -0.05410 0.24687 0.06000 98 2S -0.27533 -0.25820 0.03601 0.25989 0.32680 99 11 H 1S -0.06980 0.32727 -0.15567 0.06282 -0.20901 100 2S -0.06452 0.66279 -0.41799 -0.04233 -0.09342 101 12 H 1S -0.06994 -0.32726 0.15563 0.06278 -0.20908 102 2S -0.06484 -0.66275 0.41793 -0.04245 -0.09362 103 13 C 1S 0.04067 -0.00842 -0.02735 0.00907 0.01833 104 2S 0.52742 -0.22171 -0.21652 -0.04790 0.22456 105 2PX -0.01809 0.09467 0.05094 0.00753 -0.06152 106 2PY 0.07978 -0.01175 -0.09702 0.05757 -0.08123 107 2PZ 0.01405 -0.10763 0.02660 -0.00414 0.04730 108 3S -2.00476 0.73795 0.54095 -0.27119 -0.77454 109 3PX -0.05187 -0.04174 -0.48900 0.07983 -0.16801 110 3PY -0.95996 -0.15255 0.97548 -0.43202 -0.08407 111 3PZ -0.23852 0.08493 -0.66852 0.34504 -0.28459 112 4XX -0.07815 -0.23514 -0.16390 0.13933 0.05906 113 4YY 0.00162 -0.01017 0.00344 -0.02871 -0.03150 114 4ZZ 0.10225 0.25184 0.09979 -0.07162 0.01783 115 4XY 0.10245 0.03038 0.07180 -0.24333 -0.13855 116 4XZ -0.07963 0.00447 0.10575 -0.15829 -0.14890 117 4YZ -0.10902 0.08443 0.11825 0.13207 0.05635 118 14 C 1S 0.04067 0.00841 0.02737 0.00907 0.01832 119 2S 0.52733 0.22175 0.21667 -0.04779 0.22432 120 2PX -0.01806 -0.09469 -0.05091 0.00752 -0.06144 121 2PY -0.07979 -0.01172 -0.09701 -0.05757 0.08126 122 2PZ 0.01407 0.10764 -0.02660 -0.00411 0.04734 123 3S -2.00433 -0.73783 -0.54153 -0.27201 -0.77391 124 3PX -0.05192 0.04175 0.48889 0.07943 -0.16884 125 3PY 0.95987 -0.15270 0.97571 0.43157 0.08413 126 3PZ -0.23871 -0.08497 0.66838 0.34474 -0.28520 127 4XX -0.07817 0.23512 0.16390 0.13937 0.05905 128 4YY 0.00163 0.01019 -0.00345 -0.02874 -0.03151 129 4ZZ 0.10224 -0.25186 -0.09975 -0.07165 0.01783 130 4XY -0.10246 0.03035 0.07179 0.24330 0.13855 131 4XZ -0.07961 -0.00443 -0.10581 -0.15830 -0.14892 132 4YZ 0.10898 0.08446 0.11829 -0.13206 -0.05643 133 15 H 1S 0.27282 -0.11752 -0.34731 0.22669 0.09217 134 2S 0.37654 0.01327 -0.64695 0.30367 0.03822 135 16 H 1S 0.27273 0.11746 0.34738 0.22667 0.09202 136 2S 0.37635 -0.01333 0.64698 0.30353 0.03789 137 17 H 1S 0.14525 0.03902 -0.18404 -0.00289 0.05804 138 2S 0.06365 0.12587 -0.15307 -0.12009 -0.08450 139 18 H 1S 0.14523 -0.03903 0.18409 -0.00287 0.05826 140 2S 0.06359 -0.12586 0.15310 -0.12008 -0.08431 141 19 C 1S -0.04643 0.00000 -0.00001 -0.03929 0.02830 142 2S -0.53516 0.00002 -0.00011 -0.51805 0.45841 143 2PX -0.09168 0.00001 -0.00002 -0.11895 0.03045 144 2PY 0.00001 -0.04559 -0.14173 0.00002 0.00002 145 2PZ -0.04888 0.00001 0.00000 -0.08695 0.00224 146 3S 2.74925 -0.00019 0.00049 2.87792 -1.93227 147 3PX -0.45489 0.00004 -0.00009 -0.75714 0.55812 148 3PY 0.00007 -0.21960 -0.48703 0.00007 0.00005 149 3PZ 0.07259 -0.00002 -0.00001 0.25015 0.35618 150 4XX -0.01587 0.00001 0.00000 -0.07973 -0.06675 151 4YY 0.11182 -0.00001 0.00001 0.20629 -0.07573 152 4ZZ -0.05341 0.00000 0.00000 -0.10377 0.13789 153 4XY -0.00002 0.02122 0.16943 -0.00001 -0.00001 154 4XZ -0.07364 0.00001 -0.00001 0.02831 -0.16624 155 4YZ 0.00001 0.10878 -0.09274 0.00001 0.00000 156 20 O 1S 0.00412 -0.00368 -0.00933 0.04054 -0.04801 157 2S 0.02538 -0.00645 -0.05033 0.59312 -0.58847 158 2PX 0.15429 0.00059 -0.04803 0.00245 -0.00415 159 2PY -0.13989 -0.03825 -0.00199 -0.14692 0.00914 160 2PZ 0.16760 -0.06124 -0.08887 0.04747 0.02385 161 3S -0.07977 0.02807 0.35114 -1.93818 2.11728 162 3PX -0.89326 0.17027 0.36358 -0.33588 -0.07056 163 3PY 0.64897 -0.01003 -0.26616 0.87783 -0.54103 164 3PZ -0.67210 0.07610 0.31465 -0.34445 -0.17289 165 4XX 0.02989 0.25968 0.26315 0.16586 -0.14367 166 4YY -0.05161 -0.08030 -0.18205 0.18371 -0.29658 167 4ZZ 0.04480 -0.18945 -0.14451 0.09033 0.02490 168 4XY -0.03604 0.10601 0.01073 -0.15154 -0.00936 169 4XZ -0.02907 -0.04037 0.00411 0.08158 -0.23004 170 4YZ -0.07755 -0.23893 -0.04754 0.04675 -0.02462 171 21 O 1S 0.00412 0.00368 0.00933 0.04052 -0.04802 172 2S 0.02543 0.00643 0.05035 0.59294 -0.58869 173 2PX 0.15425 -0.00062 0.04807 0.00244 -0.00415 174 2PY 0.13991 -0.03828 -0.00194 0.14689 -0.00914 175 2PZ 0.16757 0.06122 0.08891 0.04748 0.02386 176 3S -0.07983 -0.02795 -0.35116 -1.93754 2.11807 177 3PX -0.89312 -0.17016 -0.36387 -0.33594 -0.07063 178 3PY -0.64896 -0.00990 -0.26636 -0.87768 0.54112 179 3PZ -0.67196 -0.07600 -0.31485 -0.34447 -0.17303 180 4XX 0.02995 -0.25971 -0.26314 0.16579 -0.14371 181 4YY -0.05162 0.08029 0.18205 0.18363 -0.29670 182 4ZZ 0.04477 0.18947 0.14452 0.09034 0.02490 183 4XY 0.03604 0.10600 0.01075 0.15155 0.00936 184 4XZ -0.02906 0.04037 -0.00414 0.08155 -0.23007 185 4YZ 0.07753 -0.23895 -0.04753 -0.04678 0.02468 186 22 H 1S -0.23824 0.00001 -0.00004 -0.08417 0.08237 187 2S -0.20623 0.00000 -0.00004 -0.06612 0.19712 188 23 H 1S -0.25235 0.00001 -0.00004 -0.26937 0.06810 189 2S -0.34880 0.00003 -0.00004 -0.45994 0.09333 131 132 133 134 135 V V V V V Eigenvalues -- 1.74684 1.75980 1.79214 1.85799 1.87090 1 1 C 1S 0.02758 -0.00160 -0.00857 0.00400 0.00633 2 2S 0.50689 -0.31119 -0.28805 -0.12723 0.07776 3 2PX -0.02872 0.12855 -0.01923 -0.03713 -0.05609 4 2PY -0.13567 0.10976 0.10721 0.05727 -0.05499 5 2PZ -0.13712 0.19051 0.03787 0.05341 0.03735 6 3S -0.90736 0.57701 0.84814 -0.51185 -0.12352 7 3PX -0.59688 -0.21111 -0.13620 0.30364 0.29133 8 3PY 0.60203 -0.49978 -1.03650 0.60032 -0.09796 9 3PZ -0.75386 -0.27273 0.06208 -0.55127 0.11923 10 4XX 0.08685 -0.01741 0.03359 -0.31120 0.15397 11 4YY 0.02221 0.01365 0.03355 0.12844 -0.11018 12 4ZZ -0.06477 0.02208 -0.02839 0.18713 0.02741 13 4XY 0.10250 0.19859 0.01984 -0.11421 -0.17325 14 4XZ -0.03300 0.10312 -0.05334 0.12183 -0.16797 15 4YZ 0.04996 0.17124 -0.10780 0.39384 0.14894 16 2 C 1S 0.11687 0.00451 0.00951 0.01411 -0.01521 17 2S 1.49976 0.23652 0.15306 -0.09643 -0.08458 18 2PX 0.18787 -0.05685 0.02580 0.01529 -0.03129 19 2PY 0.04737 -0.24754 -0.02931 0.01917 -0.01985 20 2PZ 0.03912 -0.05328 0.02557 -0.13113 0.00293 21 3S -4.81155 -0.54729 -0.55364 0.18654 0.43839 22 3PX -0.56797 -0.09781 -0.19405 -0.70975 -0.01571 23 3PY 0.93628 0.26726 0.12947 -0.18652 0.18140 24 3PZ -0.05075 -0.07251 -0.26707 1.21685 0.09507 25 4XX -0.06488 0.10227 -0.01118 0.15450 0.13318 26 4YY -0.02944 -0.29920 0.10368 -0.04351 -0.12691 27 4ZZ 0.14953 0.17283 -0.09486 -0.09060 0.02248 28 4XY -0.12612 0.23912 0.20379 0.07306 -0.09514 29 4XZ 0.12832 0.01825 -0.20967 0.25920 -0.14069 30 4YZ -0.01831 0.27378 0.09733 -0.24767 0.00519 31 3 C 1S -0.11687 0.00445 0.00951 -0.01410 -0.01523 32 2S -1.49982 0.23576 0.15301 0.09650 -0.08471 33 2PX -0.18782 -0.05694 0.02581 -0.01529 -0.03130 34 2PY 0.04719 0.24757 0.02930 0.01917 0.01988 35 2PZ -0.03905 -0.05328 0.02554 0.13114 0.00299 36 3S 4.81156 -0.54475 -0.55350 -0.18685 0.43908 37 3PX 0.56794 -0.09763 -0.19426 0.70976 -0.01544 38 3PY 0.93654 -0.26677 -0.12935 -0.18630 -0.18143 39 3PZ 0.05082 -0.07231 -0.26678 -1.21692 0.09475 40 4XX 0.06481 0.10238 -0.01108 -0.15453 0.13316 41 4YY 0.02973 -0.29914 0.10368 0.04363 -0.12688 42 4ZZ -0.14973 0.17264 -0.09495 0.09049 0.02246 43 4XY -0.12603 -0.23920 -0.20381 0.07296 0.09512 44 4XZ -0.12841 0.01817 -0.20966 -0.25921 -0.14079 45 4YZ -0.01818 -0.27382 -0.09725 -0.24781 -0.00531 46 4 C 1S -0.02760 -0.00161 -0.00857 -0.00400 0.00633 47 2S -0.50684 -0.31147 -0.28809 0.12709 0.07796 48 2PX 0.02865 0.12855 -0.01925 0.03717 -0.05607 49 2PY -0.13564 -0.10985 -0.10723 0.05723 0.05504 50 2PZ 0.13701 0.19057 0.03788 -0.05339 0.03733 51 3S 0.90750 0.57732 0.84804 0.51213 -0.12396 52 3PX 0.59706 -0.21068 -0.13615 -0.30380 0.29131 53 3PY 0.60178 0.49997 1.03641 0.60043 0.09798 54 3PZ 0.75395 -0.27235 0.06202 0.55120 0.11951 55 4XX -0.08688 -0.01751 0.03350 0.31113 0.15405 56 4YY -0.02220 0.01367 0.03357 -0.12846 -0.11026 57 4ZZ 0.06476 0.02213 -0.02833 -0.18706 0.02739 58 4XY 0.10262 -0.19850 -0.01978 -0.11428 0.17324 59 4XZ 0.03293 0.10314 -0.05332 -0.12172 -0.16798 60 4YZ 0.05012 -0.17126 0.10772 0.39391 -0.14882 61 5 C 1S 0.01711 -0.00411 0.00506 0.01770 0.01323 62 2S 0.11570 -0.13933 0.03842 0.01739 0.13374 63 2PX -0.01686 -0.00717 0.06275 0.04297 -0.03973 64 2PY -0.02508 -0.09388 0.10515 -0.10320 0.00104 65 2PZ 0.05636 0.04238 0.09050 0.05776 -0.08588 66 3S -1.47956 0.04843 -0.30066 -1.31311 -0.41096 67 3PX 0.20214 0.11745 0.17595 0.30591 -0.02975 68 3PY 0.12609 0.01382 -0.40582 -0.53385 0.15319 69 3PZ 0.93725 0.13463 0.47341 0.65203 0.07548 70 4XX -0.06263 -0.10235 0.04182 0.07340 0.26314 71 4YY -0.01063 0.14244 -0.04190 -0.13173 -0.03444 72 4ZZ 0.05557 -0.03606 0.03459 0.02414 -0.16869 73 4XY -0.04594 -0.02459 -0.16102 0.02948 0.04683 74 4XZ -0.01723 0.00693 0.18060 0.11440 -0.19668 75 4YZ -0.00317 -0.15730 -0.05027 -0.03163 0.03459 76 6 C 1S -0.01711 -0.00411 0.00506 -0.01770 0.01322 77 2S -0.11573 -0.13936 0.03848 -0.01750 0.13375 78 2PX 0.01691 -0.00717 0.06278 -0.04295 -0.03976 79 2PY -0.02516 0.09388 -0.10515 -0.10321 -0.00103 80 2PZ -0.05629 0.04234 0.09048 -0.05769 -0.08591 81 3S 1.47961 0.04892 -0.30100 1.31330 -0.41076 82 3PX -0.20225 0.11753 0.17598 -0.30586 -0.02974 83 3PY 0.12621 -0.01359 0.40589 -0.53365 -0.15334 84 3PZ -0.93734 0.13443 0.47359 -0.65203 0.07539 85 4XX 0.06274 -0.10230 0.04182 -0.07354 0.26311 86 4YY 0.01049 0.14241 -0.04192 0.13179 -0.03440 87 4ZZ -0.05552 -0.03608 0.03460 -0.02407 -0.16868 88 4XY -0.04593 0.02457 0.16100 0.02952 -0.04679 89 4XZ 0.01735 0.00695 0.18065 -0.11424 -0.19677 90 4YZ -0.00322 0.15731 0.05027 -0.03158 -0.03455 91 7 H 1S -0.07137 0.01542 0.13127 -0.16110 0.12826 92 2S -0.11396 0.14244 0.29902 -0.17099 0.05981 93 8 H 1S 0.40034 0.02264 0.03417 -0.16969 -0.21899 94 2S 0.15296 0.02436 0.01216 -0.34448 -0.01583 95 9 H 1S -0.40029 0.02240 0.03410 0.16978 -0.21900 96 2S -0.15292 0.02421 0.01205 0.34449 -0.01578 97 10 H 1S 0.07128 0.01544 0.13124 0.16110 0.12838 98 2S 0.11390 0.14246 0.29899 0.17099 0.05984 99 11 H 1S -0.04273 -0.12965 -0.27909 -0.15684 0.20252 100 2S -0.15349 -0.03025 -0.18366 -0.22009 0.02938 101 12 H 1S 0.04270 -0.12969 -0.27911 0.15669 0.20255 102 2S 0.15353 -0.03029 -0.18370 0.22003 0.02943 103 13 C 1S -0.03853 0.00794 0.00716 0.00382 0.01152 104 2S -0.55592 0.11228 0.08823 -0.02303 0.31149 105 2PX 0.15484 -0.00016 0.10878 0.03036 0.05034 106 2PY -0.04912 -0.05802 -0.01462 -0.00054 0.03019 107 2PZ 0.05748 0.03555 -0.01145 0.02129 0.14151 108 3S 1.88096 -0.21759 0.24290 -0.10263 -0.43620 109 3PX -1.14374 -0.09556 0.03556 -0.33225 -0.02890 110 3PY -0.39758 0.13692 0.37017 -0.07266 -0.07361 111 3PZ -0.78097 -0.28088 -0.07518 -0.45493 -0.11402 112 4XX -0.01412 -0.04518 -0.14393 -0.00170 -0.14894 113 4YY 0.00743 0.00737 0.06340 0.00629 0.10860 114 4ZZ -0.01672 0.04905 0.06600 0.00311 -0.00796 115 4XY -0.03413 0.02109 0.21675 -0.02320 0.11785 116 4XZ -0.01702 0.00119 0.15218 -0.01280 -0.13617 117 4YZ 0.13592 -0.00435 0.00214 0.03485 0.18340 118 14 C 1S 0.03855 0.00796 0.00716 -0.00382 0.01152 119 2S 0.55614 0.11258 0.08820 0.02304 0.31146 120 2PX -0.15492 -0.00025 0.10879 -0.03034 0.05033 121 2PY -0.04911 0.05802 0.01464 -0.00052 -0.03014 122 2PZ -0.05750 0.03553 -0.01146 -0.02131 0.14149 123 3S -1.88159 -0.21860 0.24307 0.10264 -0.43591 124 3PX 1.14380 -0.09493 0.03561 0.33226 -0.02876 125 3PY -0.39733 -0.13720 -0.37012 -0.07272 0.07372 126 3PZ 0.78107 -0.28054 -0.07517 0.45497 -0.11357 127 4XX 0.01418 -0.04519 -0.14394 0.00172 -0.14891 128 4YY -0.00744 0.00737 0.06341 -0.00630 0.10860 129 4ZZ 0.01670 0.04906 0.06600 -0.00310 -0.00797 130 4XY -0.03401 -0.02111 -0.21675 -0.02320 -0.11790 131 4XZ 0.01693 0.00121 0.15218 0.01281 -0.13623 132 4YZ 0.13592 0.00442 -0.00217 0.03484 -0.18342 133 15 H 1S -0.25693 -0.02480 -0.12293 -0.04782 0.19717 134 2S -0.50219 -0.15885 -0.11342 -0.14893 -0.00233 135 16 H 1S 0.25701 -0.02467 -0.12293 0.04780 0.19726 136 2S 0.50242 -0.15863 -0.11343 0.14895 -0.00219 137 17 H 1S 0.40398 0.03249 0.01261 0.32233 -0.07172 138 2S 0.36241 0.01725 -0.01077 0.39735 -0.00895 139 18 H 1S -0.40393 0.03233 0.01267 -0.32226 -0.07186 140 2S -0.36246 0.01715 -0.01063 -0.39736 -0.00913 141 19 C 1S 0.00000 0.01564 -0.03390 0.00000 -0.01131 142 2S 0.00003 0.25389 -0.49500 -0.00005 -0.05526 143 2PX -0.00001 0.02391 0.06424 0.00000 0.05197 144 2PY -0.04437 -0.00001 0.00000 -0.01416 0.00001 145 2PZ -0.00001 0.03631 0.02640 0.00000 -0.00650 146 3S -0.00005 -1.19918 1.45466 0.00018 0.12123 147 3PX 0.00001 0.39466 -0.39999 -0.00006 0.05693 148 3PY -0.05365 -0.00001 0.00000 -0.01805 0.00001 149 3PZ 0.00014 -0.03119 -0.66710 -0.00002 -0.36269 150 4XX -0.00004 0.01837 0.27100 0.00001 0.31715 151 4YY 0.00002 -0.10154 -0.13629 0.00001 -0.36022 152 4ZZ 0.00002 0.06969 -0.12637 -0.00002 0.06410 153 4XY -0.02589 -0.00001 0.00000 -0.00478 -0.00001 154 4XZ -0.00004 -0.03442 0.14775 0.00002 -0.01317 155 4YZ 0.01358 0.00001 -0.00001 0.03402 0.00001 156 20 O 1S -0.01116 -0.02496 0.02557 -0.00807 -0.00433 157 2S -0.20875 -0.36569 0.30778 -0.10245 -0.00555 158 2PX 0.00671 0.02731 0.04499 -0.00523 0.02905 159 2PY -0.02175 0.02703 0.05008 -0.00543 -0.03783 160 2PZ 0.01762 -0.01429 -0.04657 0.00650 -0.04516 161 3S 0.73831 1.22353 -1.16924 0.46618 0.14091 162 3PX -0.06996 -0.01706 0.01336 -0.09009 -0.00346 163 3PY -0.01179 -0.38245 0.16711 -0.03766 -0.01394 164 3PZ -0.10658 0.05584 0.26228 -0.08066 0.13615 165 4XX -0.02139 -0.07618 0.07599 -0.00467 -0.12401 166 4YY -0.09766 -0.13767 0.23713 -0.04818 -0.00354 167 4ZZ -0.01854 -0.03024 -0.11707 -0.01206 0.13903 168 4XY -0.04183 0.04063 0.16068 0.00215 0.08489 169 4XZ -0.01877 -0.11775 0.15178 -0.01497 -0.07328 170 4YZ -0.04698 -0.02178 -0.05536 -0.01831 -0.08303 171 21 O 1S 0.01115 -0.02496 0.02557 0.00807 -0.00433 172 2S 0.20870 -0.36556 0.30784 0.10254 -0.00546 173 2PX -0.00674 0.02729 0.04498 0.00522 0.02903 174 2PY -0.02173 -0.02704 -0.05006 -0.00544 0.03786 175 2PZ -0.01760 -0.01430 -0.04657 -0.00649 -0.04516 176 3S -0.73801 1.22312 -1.16935 -0.46649 0.14059 177 3PX 0.06988 -0.01700 0.01341 0.09009 -0.00333 178 3PY -0.01180 0.38245 -0.16714 -0.03773 0.01388 179 3PZ 0.10640 0.05590 0.26231 0.08066 0.13617 180 4XX 0.02138 -0.07616 0.07603 0.00471 -0.12399 181 4YY 0.09759 -0.13762 0.23712 0.04823 -0.00357 182 4ZZ 0.01857 -0.03023 -0.11707 0.01202 0.13908 183 4XY -0.04179 -0.04065 -0.16066 0.00214 -0.08482 184 4XZ 0.01871 -0.11773 0.15182 0.01500 -0.07323 185 4YZ -0.04700 0.02176 0.05534 -0.01833 0.08302 186 22 H 1S 0.00001 0.03161 -0.22482 0.00000 -0.27362 187 2S 0.00004 0.02043 -0.23155 -0.00002 -0.05987 188 23 H 1S -0.00002 0.08489 0.03390 -0.00001 0.02082 189 2S -0.00004 0.15240 0.08410 -0.00001 0.12525 136 137 138 139 140 V V V V V Eigenvalues -- 1.89380 1.89864 1.94417 1.96128 1.96313 1 1 C 1S -0.00688 0.00069 -0.00368 0.03407 0.00099 2 2S -0.12262 -0.05044 -0.03618 0.51726 0.26602 3 2PX 0.02200 0.00839 -0.01680 0.02765 -0.01684 4 2PY 0.07391 -0.02290 -0.07912 -0.13163 -0.09224 5 2PZ -0.01197 -0.03458 0.09700 -0.04055 0.05921 6 3S 0.37256 -0.19444 0.29618 -1.65260 -0.42550 7 3PX -0.07930 -0.02828 0.11696 -0.03659 0.05239 8 3PY -0.10636 0.38724 -0.24236 -0.20755 0.16712 9 3PZ 0.15728 -0.23010 -0.29337 0.07673 -0.09669 10 4XX 0.01868 -0.15271 0.04383 0.08350 -0.01366 11 4YY 0.14061 -0.01464 -0.08319 -0.40753 0.04800 12 4ZZ -0.14434 0.12019 0.10773 0.26813 -0.00740 13 4XY 0.05835 0.00319 -0.18583 -0.09331 -0.06550 14 4XZ 0.02702 0.17916 -0.06285 0.07103 -0.10272 15 4YZ 0.01867 0.02810 0.23074 0.09976 0.08689 16 2 C 1S 0.00282 0.02386 0.02060 0.00051 -0.00896 17 2S -0.04908 -0.16071 -0.09704 -0.02454 -0.04213 18 2PX -0.04458 -0.03748 -0.00147 0.02432 -0.00013 19 2PY 0.02905 0.10550 0.08808 -0.11233 0.03853 20 2PZ -0.01588 0.00923 0.00750 -0.02554 0.02969 21 3S -0.04119 -0.15499 -0.25143 0.14433 0.21411 22 3PX 0.31804 0.04831 -0.27337 -0.24395 -0.00529 23 3PY -0.04642 -0.28941 -0.12885 0.58850 -0.00582 24 3PZ -0.16322 0.12669 0.10520 0.25041 0.03836 25 4XX -0.01824 -0.18392 -0.13971 0.01126 0.01527 26 4YY -0.02100 0.29137 0.29806 0.02055 0.00661 27 4ZZ 0.04924 -0.09709 -0.13179 -0.05058 -0.02363 28 4XY -0.13281 -0.06364 -0.10156 0.23531 -0.08952 29 4XZ 0.07611 0.17938 -0.04124 -0.11244 -0.11859 30 4YZ -0.00137 0.14294 0.21567 0.17693 -0.00940 31 3 C 1S -0.00280 0.02387 0.02060 -0.00049 -0.00896 32 2S 0.04895 -0.16070 -0.09702 0.02446 -0.04207 33 2PX 0.04456 -0.03750 -0.00141 -0.02433 -0.00015 34 2PY 0.02895 -0.10553 -0.08801 -0.11238 -0.03863 35 2PZ 0.01590 0.00916 0.00749 0.02548 0.02971 36 3S 0.04104 -0.15538 -0.25121 -0.14466 0.21390 37 3PX -0.31801 0.04832 -0.27360 0.24382 -0.00510 38 3PY -0.04616 0.28942 0.12847 0.58868 0.00632 39 3PZ 0.16334 0.12681 0.10538 -0.25031 0.03811 40 4XX 0.01807 -0.18394 -0.13971 -0.01142 0.01526 41 4YY 0.02126 0.29138 0.29815 -0.02035 0.00660 42 4ZZ -0.04933 -0.09707 -0.13189 0.05056 -0.02360 43 4XY -0.13272 0.06370 0.10137 0.23524 0.08973 44 4XZ -0.07592 0.17949 -0.04130 0.11254 -0.11849 45 4YZ -0.00148 -0.14284 -0.21569 0.17685 0.00955 46 4 C 1S 0.00688 0.00068 -0.00365 -0.03408 0.00096 47 2S 0.12260 -0.05064 -0.03572 -0.51742 0.26560 48 2PX -0.02199 0.00839 -0.01678 -0.02762 -0.01686 49 2PY 0.07393 0.02283 0.07920 -0.13161 0.09212 50 2PZ 0.01193 -0.03457 0.09696 0.04060 0.05925 51 3S -0.37278 -0.19388 0.29480 1.65312 -0.42407 52 3PX 0.07926 -0.02831 0.11693 0.03660 0.05238 53 3PY -0.10681 -0.38705 0.24238 -0.20736 -0.16729 54 3PZ -0.15749 -0.23013 -0.29326 -0.07691 -0.09675 55 4XX -0.01886 -0.15275 0.04383 -0.08339 -0.01375 56 4YY -0.14059 -0.01448 -0.08337 0.40741 0.04837 57 4ZZ 0.14443 0.12011 0.10786 -0.26809 -0.00765 58 4XY 0.05833 -0.00322 0.18589 -0.09329 0.06544 59 4XZ -0.02685 0.17919 -0.06279 -0.07098 -0.10279 60 4YZ 0.01864 -0.02820 -0.23076 0.09973 -0.08679 61 5 C 1S 0.00165 -0.00992 0.00565 -0.00069 -0.00325 62 2S -0.05083 -0.28344 -0.13734 -0.03651 -0.01370 63 2PX 0.01320 -0.01651 -0.02077 -0.00793 0.03717 64 2PY 0.06273 -0.08975 -0.09756 -0.19500 -0.05779 65 2PZ 0.03493 0.03362 -0.00280 -0.02768 0.00990 66 3S 0.19920 0.52790 0.04017 0.05990 0.21591 67 3PX -0.09110 -0.09350 0.01441 0.20087 -0.02468 68 3PY -0.13250 0.10917 0.09049 0.47230 0.01648 69 3PZ -0.14801 -0.28805 0.10547 0.43189 -0.00106 70 4XX 0.04513 -0.21388 0.06220 -0.09616 -0.03119 71 4YY -0.00516 0.18716 0.21740 -0.04613 0.08751 72 4ZZ -0.05693 -0.05050 -0.26792 0.16828 -0.06760 73 4XY 0.04523 0.09927 0.00862 -0.04599 -0.10089 74 4XZ 0.04301 0.11127 -0.00053 0.01517 0.01828 75 4YZ 0.05736 0.08703 -0.07428 -0.17603 -0.18024 76 6 C 1S -0.00166 -0.00992 0.00565 0.00070 -0.00325 77 2S 0.05058 -0.28351 -0.13731 0.03644 -0.01364 78 2PX -0.01321 -0.01649 -0.02079 0.00788 0.03718 79 2PY 0.06281 0.08972 0.09766 -0.19497 0.05762 80 2PZ -0.03489 0.03367 -0.00284 0.02765 0.00992 81 3S -0.19867 0.52809 0.04001 -0.06000 0.21577 82 3PX 0.09100 -0.09362 0.01458 -0.20081 -0.02490 83 3PY -0.13262 -0.10904 -0.09076 0.47225 -0.01606 84 3PZ 0.14770 -0.28824 0.10585 -0.43178 -0.00145 85 4XX -0.04535 -0.21382 0.06215 0.09626 -0.03112 86 4YY 0.00531 0.18714 0.21738 0.04624 0.08753 87 4ZZ 0.05693 -0.05055 -0.26784 -0.16846 -0.06772 88 4XY 0.04515 -0.09931 -0.00858 -0.04607 0.10086 89 4XZ -0.04288 0.11132 -0.00057 -0.01523 0.01826 90 4YZ 0.05728 -0.08705 0.07441 -0.17602 0.18010 91 7 H 1S -0.13163 -0.03195 0.14764 0.55431 -0.00169 92 2S 0.04576 -0.15009 0.05673 0.11565 -0.02090 93 8 H 1S 0.07076 0.14628 -0.02361 -0.07538 -0.11042 94 2S 0.11785 0.00949 -0.08297 -0.23746 0.00254 95 9 H 1S -0.07060 0.14631 -0.02367 0.07550 -0.11035 96 2S -0.11786 0.00953 -0.08315 0.23743 0.00275 97 10 H 1S 0.13155 -0.03208 0.14796 -0.55423 -0.00217 98 2S -0.04594 -0.15004 0.05681 -0.11562 -0.02100 99 11 H 1S 0.04351 0.07892 0.02866 -0.20788 -0.13306 100 2S -0.01303 0.02463 -0.03724 -0.00009 0.01459 101 12 H 1S -0.04346 0.07896 0.02856 0.20799 -0.13286 102 2S 0.01306 0.02464 -0.03727 0.00005 0.01460 103 13 C 1S -0.00194 0.00905 -0.00041 -0.01890 -0.00038 104 2S -0.06796 -0.02293 0.08891 -0.27964 0.05714 105 2PX 0.02199 0.09242 -0.06304 0.10905 -0.04393 106 2PY 0.21512 -0.01398 0.01761 -0.00046 -0.13997 107 2PZ -0.00028 0.11526 -0.06971 -0.02112 0.00730 108 3S -0.34013 0.08653 -0.25538 0.78345 0.00367 109 3PX 0.11917 -0.01323 -0.01113 -0.28536 0.02420 110 3PY 0.57932 0.03033 0.00642 0.25617 0.18632 111 3PZ -0.38878 0.08160 -0.28923 0.08712 0.06547 112 4XX -0.01524 0.02765 -0.10355 0.00996 0.03494 113 4YY -0.05897 0.03365 0.07669 0.02808 -0.23763 114 4ZZ 0.08204 -0.03759 -0.01134 0.00528 0.24214 115 4XY -0.24176 0.14046 -0.06235 -0.11353 0.13565 116 4XZ 0.11525 -0.08108 0.17375 -0.03561 0.04649 117 4YZ -0.10706 0.32065 -0.29405 0.03451 0.11931 118 14 C 1S 0.00195 0.00906 -0.00043 0.01891 -0.00036 119 2S 0.06792 -0.02292 0.08851 0.27978 0.05734 120 2PX -0.02192 0.09245 -0.06294 -0.10901 -0.04403 121 2PY 0.21517 0.01381 -0.01759 -0.00059 0.13995 122 2PZ 0.00033 0.11528 -0.06973 0.02109 0.00730 123 3S 0.34025 0.08574 -0.25388 -0.78372 0.00294 124 3PX -0.11925 -0.01337 -0.01118 0.28530 0.02442 125 3PY 0.57924 -0.03098 -0.00631 0.25630 -0.18624 126 3PZ 0.38881 0.08105 -0.28899 -0.08738 0.06531 127 4XX 0.01532 0.02764 -0.10351 -0.01010 0.03495 128 4YY 0.05892 0.03358 0.07674 -0.02782 -0.23768 129 4ZZ -0.08202 -0.03749 -0.01137 -0.00545 0.24215 130 4XY -0.24184 -0.14029 0.06248 -0.11336 -0.13571 131 4XZ -0.11528 -0.08101 0.17373 0.03557 0.04654 132 4YZ -0.10727 -0.32056 0.29399 0.03483 -0.11926 133 15 H 1S -0.30631 0.28888 -0.29188 -0.17533 0.05278 134 2S -0.18574 -0.11159 0.03184 -0.08579 -0.04341 135 16 H 1S 0.30646 0.28861 -0.29200 0.17508 0.05286 136 2S 0.18562 -0.11182 0.03178 0.08584 -0.04338 137 17 H 1S -0.06489 0.23209 0.24537 0.08367 -0.03529 138 2S -0.02735 0.02892 0.01324 -0.05767 -0.00056 139 18 H 1S 0.06512 0.23213 0.24541 -0.08351 -0.03537 140 2S 0.02739 0.02901 0.01322 0.05767 -0.00049 141 19 C 1S 0.00000 -0.00269 0.01002 0.00000 -0.01278 142 2S -0.00001 0.03840 0.06324 0.00000 -0.03934 143 2PX 0.00000 0.02462 0.01168 0.00002 -0.06462 144 2PY 0.09356 -0.00003 0.00002 -0.08859 -0.00005 145 2PZ 0.00001 0.01395 0.01094 -0.00003 0.09069 146 3S 0.00002 -0.16626 -0.44863 -0.00007 0.36493 147 3PX -0.00007 -0.06112 0.28265 0.00023 -0.38026 148 3PY 0.20596 -0.00008 -0.00003 0.06794 0.00008 149 3PZ 0.00003 -0.11057 -0.10878 -0.00048 0.89922 150 4XX 0.00005 0.25390 -0.15193 0.00006 -0.18005 151 4YY -0.00006 -0.26773 0.14214 0.00003 -0.08428 152 4ZZ 0.00001 0.01562 -0.00114 -0.00010 0.29428 153 4XY -0.06667 0.00002 0.00006 -0.18840 -0.00011 154 4XZ 0.00006 0.10414 -0.10430 -0.00017 0.29792 155 4YZ -0.03561 0.00003 -0.00001 -0.06422 -0.00002 156 20 O 1S 0.01319 0.00777 -0.01630 0.01392 0.01129 157 2S -0.01155 0.00666 -0.19194 -0.01394 -0.00654 158 2PX 0.03043 0.01868 0.01152 -0.07725 0.05600 159 2PY 0.18867 0.00381 0.01985 0.12009 0.02889 160 2PZ -0.06690 0.03453 -0.05047 -0.06762 0.19144 161 3S -0.17829 -0.12078 0.70957 -0.23249 -0.20596 162 3PX -0.12940 0.18161 -0.17135 0.19972 0.04805 163 3PY -0.25003 -0.00789 -0.20211 -0.15538 0.02116 164 3PZ 0.13387 0.05655 0.06270 0.13219 -0.42184 165 4XX -0.14412 -0.04571 -0.00569 -0.04863 0.08458 166 4YY 0.43054 0.00320 -0.05039 0.20198 -0.01638 167 4ZZ -0.21880 0.07884 -0.07597 -0.09317 -0.04072 168 4XY 0.32678 0.04773 0.00950 0.02959 -0.05414 169 4XZ -0.18699 -0.00876 -0.01109 -0.04237 -0.07497 170 4YZ 0.00796 0.00924 -0.06384 -0.00120 0.37978 171 21 O 1S -0.01319 0.00777 -0.01629 -0.01394 0.01128 172 2S 0.01156 0.00657 -0.19183 0.01398 -0.00652 173 2PX -0.03041 0.01869 0.01146 0.07719 0.05609 174 2PY 0.18865 -0.00397 -0.01991 0.12014 -0.02877 175 2PZ 0.06695 0.03448 -0.05051 0.06738 0.19150 176 3S 0.17816 -0.12058 0.70900 0.23283 -0.20573 177 3PX 0.12950 0.18144 -0.17113 -0.19989 0.04785 178 3PY -0.25003 0.00815 0.20212 -0.15535 -0.02128 179 3PZ -0.13392 0.05660 0.06282 -0.13175 -0.42193 180 4XX 0.14412 -0.04586 -0.00567 0.04855 0.08462 181 4YY -0.43054 0.00353 -0.05021 -0.20195 -0.01655 182 4ZZ 0.21882 0.07868 -0.07605 0.09318 -0.04064 183 4XY 0.32677 -0.04800 -0.00953 0.02951 0.05409 184 4XZ 0.18698 -0.00892 -0.01109 0.04237 -0.07497 185 4YZ 0.00792 -0.00924 0.06384 -0.00081 -0.37980 186 22 H 1S 0.00002 -0.06169 0.01091 -0.00022 0.37928 187 2S 0.00003 0.03693 -0.07692 -0.00014 0.20252 188 23 H 1S -0.00004 -0.00888 0.10225 0.00024 -0.54670 189 2S 0.00000 0.08897 0.07123 0.00013 -0.25233 141 142 143 144 145 V V V V V Eigenvalues -- 1.98886 2.01313 2.01545 2.02324 2.05924 1 1 C 1S 0.00061 0.01473 -0.00633 0.00003 0.00460 2 2S 0.18447 0.45765 0.19351 -0.51531 0.22304 3 2PX -0.04819 0.06382 -0.13146 -0.00129 0.08235 4 2PY -0.06256 -0.08324 -0.04453 0.17164 -0.04165 5 2PZ -0.07029 0.05231 -0.12466 -0.05522 0.09121 6 3S -0.44616 -1.01819 -0.65538 0.77640 -0.39547 7 3PX 0.18176 -0.21354 0.51786 0.00007 -0.05732 8 3PY 0.10499 0.38783 0.61791 -0.63673 0.20584 9 3PZ -0.04639 0.00705 0.13085 0.17960 -0.02610 10 4XX -0.04963 0.01194 -0.16391 0.04145 -0.02386 11 4YY -0.07478 0.08619 0.13785 -0.07822 0.10070 12 4ZZ 0.09551 -0.10924 0.00848 0.04621 -0.08260 13 4XY -0.17706 0.05901 -0.26647 -0.04110 -0.03989 14 4XZ -0.08094 0.05943 -0.16279 0.13494 0.05213 15 4YZ -0.01986 0.03165 -0.12951 -0.06077 0.09206 16 2 C 1S 0.00109 0.00143 -0.01904 0.01317 -0.00754 17 2S 0.28231 -0.11400 0.29336 -0.03624 -0.18227 18 2PX 0.10851 0.05561 0.18742 -0.06105 -0.01909 19 2PY -0.01493 0.06357 0.02676 -0.03857 0.05950 20 2PZ 0.04209 -0.01776 0.10359 -0.02963 -0.00690 21 3S -0.41116 0.30513 0.33024 -0.27633 0.28777 22 3PX -0.47156 0.10178 -0.56356 -0.00298 0.15043 23 3PY 0.23148 -0.07739 -0.01838 0.06389 -0.08667 24 3PZ 0.19391 0.08514 0.35632 -0.03678 0.13949 25 4XX -0.00109 -0.11592 0.02625 0.07259 0.02111 26 4YY 0.04599 0.12612 0.08947 0.02586 0.04511 27 4ZZ -0.07363 -0.01287 -0.14663 -0.06931 -0.07486 28 4XY 0.10748 0.04980 0.12038 0.09308 0.00892 29 4XZ -0.13503 0.10846 -0.22192 0.12174 0.09105 30 4YZ -0.04295 -0.09997 -0.22056 0.13421 0.02460 31 3 C 1S -0.00109 0.00140 0.01905 0.01317 -0.00752 32 2S -0.28230 -0.11343 -0.29347 -0.03632 -0.18223 33 2PX -0.10851 0.05594 -0.18731 -0.06106 -0.01913 34 2PY -0.01493 -0.06359 0.02667 0.03858 -0.05951 35 2PZ -0.04210 -0.01761 -0.10362 -0.02963 -0.00693 36 3S 0.41108 0.30531 -0.32989 -0.27602 0.28712 37 3PX 0.47155 0.10061 0.56372 -0.00287 0.15043 38 3PY 0.23155 0.07714 -0.01819 -0.06380 0.08653 39 3PZ -0.19390 0.08583 -0.35625 -0.03675 0.13933 40 4XX 0.00106 -0.11589 -0.02653 0.07260 0.02108 41 4YY -0.04595 0.12623 -0.08920 0.02588 0.04506 42 4ZZ 0.07364 -0.01306 0.14663 -0.06934 -0.07478 43 4XY 0.10745 -0.05005 0.12023 -0.09309 -0.00884 44 4XZ 0.13499 0.10803 0.22205 0.12179 0.09106 45 4YZ -0.04295 0.10032 -0.22040 -0.13418 -0.02466 46 4 C 1S -0.00061 0.01473 0.00636 0.00004 0.00459 47 2S -0.18445 0.45806 -0.19279 -0.51523 0.22282 48 2PX 0.04819 0.06358 0.13156 -0.00125 0.08233 49 2PY -0.06253 0.08336 -0.04439 -0.17165 0.04166 50 2PZ 0.07033 0.05211 0.12475 -0.05522 0.09125 51 3S 0.44624 -1.01954 0.65376 0.77612 -0.39462 52 3PX -0.18177 -0.21266 -0.51826 -0.00005 -0.05730 53 3PY 0.10500 -0.38869 0.61735 0.63666 -0.20549 54 3PZ 0.04629 0.00715 -0.13086 0.17970 -0.02622 55 4XX 0.04966 0.01173 0.16394 0.04140 -0.02373 56 4YY 0.07477 0.08627 -0.13772 -0.07817 0.10061 57 4ZZ -0.09551 -0.10915 -0.00864 0.04621 -0.08260 58 4XY -0.17706 -0.05849 -0.26657 0.04103 0.03989 59 4XZ 0.08090 0.05910 0.16286 0.13500 0.05207 60 4YZ -0.01987 -0.03151 -0.12958 0.06082 -0.09217 61 5 C 1S 0.00521 -0.00913 0.01019 0.01049 0.00450 62 2S 0.16798 -0.05632 0.45314 0.05747 0.13633 63 2PX -0.02963 -0.00736 -0.03151 -0.05740 -0.02363 64 2PY -0.01968 -0.04937 0.08752 0.13764 0.01498 65 2PZ -0.06786 0.00329 -0.12949 -0.01370 -0.02532 66 3S -0.57475 0.51257 -1.60994 -0.50051 0.02092 67 3PX 0.16709 0.06223 0.23841 0.05952 0.04211 68 3PY -0.11704 -0.02284 -0.72171 -0.12773 -0.02161 69 3PZ 0.43394 -0.10713 0.72365 0.11153 0.06458 70 4XX -0.01750 -0.04494 0.01129 0.14843 0.13730 71 4YY 0.03049 0.03380 0.09962 -0.15875 -0.07011 72 4ZZ 0.00101 0.00294 -0.12514 0.04461 -0.03682 73 4XY -0.07739 -0.07101 -0.07103 0.17785 -0.00422 74 4XZ -0.00844 0.01083 -0.02999 -0.10596 0.00943 75 4YZ -0.00852 -0.22040 0.09710 0.31593 -0.15624 76 6 C 1S -0.00521 -0.00911 -0.01021 0.01048 0.00450 77 2S -0.16800 -0.05562 -0.45330 0.05748 0.13612 78 2PX 0.02964 -0.00740 0.03150 -0.05740 -0.02363 79 2PY -0.01967 0.04930 0.08762 -0.13765 -0.01494 80 2PZ 0.06787 0.00311 0.12952 -0.01372 -0.02525 81 3S 0.57480 0.51002 1.61088 -0.50054 0.02172 82 3PX -0.16709 0.06264 -0.23832 0.05946 0.04206 83 3PY -0.11700 0.02383 -0.72161 0.12765 0.02144 84 3PZ -0.43390 -0.10583 -0.72387 0.11149 0.06429 85 4XX 0.01750 -0.04496 -0.01144 0.14845 0.13728 86 4YY -0.03043 0.03390 -0.09950 -0.15870 -0.07018 87 4ZZ -0.00106 0.00283 0.12513 0.04453 -0.03674 88 4XY -0.07736 0.07116 -0.07090 -0.17786 0.00424 89 4XZ 0.00846 0.01086 0.03005 -0.10602 0.00952 90 4YZ -0.00846 0.22029 0.09745 -0.31595 0.15624 91 7 H 1S 0.10083 -0.03005 -0.15743 0.11901 -0.04993 92 2S -0.03320 -0.01626 -0.14291 0.11893 -0.03546 93 8 H 1S -0.07550 0.12399 -0.18209 0.04256 0.00640 94 2S -0.14406 -0.06757 -0.17565 0.03260 0.00138 95 9 H 1S 0.07550 0.12365 0.18234 0.04257 0.00644 96 2S 0.14408 -0.06794 0.17555 0.03261 0.00146 97 10 H 1S -0.10082 -0.03012 0.15743 0.11897 -0.04986 98 2S 0.03320 -0.01646 0.14289 0.11897 -0.03546 99 11 H 1S -0.04982 -0.17157 0.03554 0.27145 -0.08789 100 2S -0.11059 -0.01389 -0.22753 -0.09423 0.00325 101 12 H 1S 0.04977 -0.17160 -0.03584 0.27150 -0.08797 102 2S 0.11058 -0.01424 0.22750 -0.09420 0.00331 103 13 C 1S 0.00012 -0.00261 -0.00344 0.00581 0.00036 104 2S -0.11776 0.10971 0.20826 0.31586 0.13541 105 2PX -0.05788 0.21833 0.00471 0.01550 -0.01605 106 2PY 0.07314 0.00661 -0.01020 -0.11370 -0.21801 107 2PZ -0.01386 0.05409 0.08244 0.00503 -0.01433 108 3S -0.26940 0.47989 -0.85963 -0.16433 0.05323 109 3PX -0.32159 -0.42443 -0.55351 -0.05273 0.10778 110 3PY 0.12645 0.40065 0.39978 0.35807 0.23024 111 3PZ -0.56304 -0.14167 -0.93335 -0.26831 0.14244 112 4XX 0.09354 -0.12262 -0.06522 -0.10405 0.35835 113 4YY -0.08765 0.03027 0.03730 -0.12162 -0.43308 114 4ZZ -0.06310 0.13834 -0.03945 0.21569 0.13674 115 4XY -0.06788 -0.09592 -0.02845 -0.01418 0.02733 116 4XZ 0.14715 -0.36601 0.15788 0.07760 0.04078 117 4YZ -0.03969 -0.18855 0.08389 -0.14981 0.06901 118 14 C 1S -0.00012 -0.00262 0.00343 0.00580 0.00038 119 2S 0.11780 0.11014 -0.20803 0.31562 0.13572 120 2PX 0.05786 0.21836 -0.00432 0.01554 -0.01609 121 2PY 0.07314 -0.00658 -0.01022 0.11372 0.21800 122 2PZ 0.01385 0.05427 -0.08235 0.00499 -0.01431 123 3S 0.26928 0.47810 0.86048 -0.16324 0.05190 124 3PX 0.32164 -0.42562 0.55276 -0.05253 0.10774 125 3PY 0.12648 -0.40160 0.39902 -0.35779 -0.23065 126 3PZ 0.56306 -0.14369 0.93303 -0.26795 0.14208 127 4XX -0.09354 -0.12277 0.06496 -0.10404 0.35829 128 4YY 0.08765 0.03037 -0.03718 -0.12159 -0.43309 129 4ZZ 0.06309 0.13825 0.03966 0.21567 0.13678 130 4XY -0.06789 0.09598 -0.02826 0.01424 -0.02740 131 4XZ -0.14714 -0.36567 -0.15850 0.07759 0.04082 132 4YZ -0.03973 0.18838 0.08425 0.14978 -0.06894 133 15 H 1S -0.15497 -0.26003 -0.15231 -0.24579 0.08956 134 2S -0.16002 -0.21203 -0.30061 -0.08102 -0.01845 135 16 H 1S 0.15499 -0.26042 0.15179 -0.24579 0.08954 136 2S 0.16005 -0.21266 0.30021 -0.08095 -0.01850 137 17 H 1S 0.07764 -0.02714 0.01515 0.12869 0.04162 138 2S 0.10545 -0.02570 0.16146 -0.00530 0.01922 139 18 H 1S -0.07766 -0.02707 -0.01524 0.12868 0.04162 140 2S -0.10544 -0.02545 -0.16151 -0.00530 0.01920 141 19 C 1S 0.00000 -0.03848 -0.00003 -0.03332 -0.02134 142 2S 0.00001 -0.27290 -0.00024 -0.17186 0.06541 143 2PX 0.00001 -0.05863 -0.00005 -0.05626 -0.11814 144 2PY 0.28702 0.00019 -0.18101 0.00001 0.00001 145 2PZ 0.00000 0.04160 0.00005 0.00948 -0.13653 146 3S -0.00009 1.26673 0.00106 1.06454 0.80294 147 3PX -0.00001 -0.21509 -0.00017 -0.16366 0.28801 148 3PY -0.17171 -0.00010 0.08599 0.00002 -0.00004 149 3PZ 0.00005 -0.43116 -0.00038 0.27524 -0.56966 150 4XX 0.00000 0.11738 0.00009 -0.10968 0.06198 151 4YY 0.00002 -0.22067 -0.00021 -0.20005 0.03678 152 4ZZ -0.00002 0.10245 0.00012 0.36435 -0.07726 153 4XY 0.59530 0.00031 -0.32199 0.00004 -0.00003 154 4XZ 0.00001 0.01898 0.00004 -0.07412 -0.43824 155 4YZ 0.23807 0.00018 -0.14659 0.00000 0.00005 156 20 O 1S -0.02357 -0.00460 -0.00011 -0.00234 0.02093 157 2S 0.04078 0.49094 -0.33140 0.22874 0.15468 158 2PX 0.22157 -0.13685 -0.07832 0.06105 0.18408 159 2PY -0.16820 -0.09267 0.17419 -0.04730 -0.01819 160 2PZ 0.10056 -0.13850 0.00927 0.03992 0.00375 161 3S 0.44200 -0.92357 0.90039 -0.41764 -0.64864 162 3PX -0.39416 0.09924 -0.04966 -0.16871 -0.32939 163 3PY 0.06754 0.19236 -0.29979 0.08252 0.22364 164 3PZ -0.17567 0.18664 -0.09253 -0.13945 0.14575 165 4XX -0.02033 0.00896 -0.06578 0.02145 -0.03539 166 4YY -0.08978 0.17747 0.00849 0.08570 0.05414 167 4ZZ 0.07280 -0.00080 -0.09459 -0.03891 0.08682 168 4XY 0.25571 0.04670 -0.05289 0.07977 0.16900 169 4XZ -0.08365 -0.17506 0.03975 -0.09836 0.10852 170 4YZ 0.06881 0.01668 -0.04334 0.16718 -0.14112 171 21 O 1S 0.02357 -0.00460 0.00009 -0.00233 0.02093 172 2S -0.04086 0.49023 0.33225 0.22884 0.15454 173 2PX -0.22157 -0.13698 0.07808 0.06101 0.18411 174 2PY -0.16822 0.09231 0.17436 0.04728 0.01817 175 2PZ -0.10053 -0.13851 -0.00953 0.03990 0.00373 176 3S -0.44183 -0.92166 -0.90189 -0.41811 -0.64818 177 3PX 0.39417 0.09909 0.04985 -0.16852 -0.32958 178 3PY 0.06759 -0.19172 -0.30006 -0.08257 -0.22352 179 3PZ 0.17562 0.18651 0.09290 -0.13936 0.14576 180 4XX 0.02035 0.00885 0.06580 0.02149 -0.03542 181 4YY 0.08976 0.17750 -0.00818 0.08574 0.05413 182 4ZZ -0.07283 -0.00103 0.09457 -0.03894 0.08681 183 4XY 0.25574 -0.04661 -0.05297 -0.07975 -0.16902 184 4XZ 0.08363 -0.17502 -0.04008 -0.09834 0.10849 185 4YZ 0.06877 -0.01656 -0.04338 -0.16721 0.14117 186 22 H 1S 0.00005 -0.22473 -0.00018 -0.12300 -0.51859 187 2S 0.00002 -0.19380 -0.00018 0.00332 -0.20161 188 23 H 1S 0.00000 -0.14129 -0.00014 -0.42746 0.21712 189 2S 0.00000 0.04169 0.00005 -0.14303 0.01802 146 147 148 149 150 V V V V V Eigenvalues -- 2.07781 2.09881 2.11356 2.18126 2.18375 1 1 C 1S -0.01121 -0.02603 0.00401 0.00985 -0.00956 2 2S -0.18334 -0.37190 -0.02296 0.02697 -0.20610 3 2PX 0.08807 -0.08538 0.05794 0.05896 -0.05220 4 2PY -0.02342 -0.05580 0.03383 0.01833 0.04108 5 2PZ 0.17752 0.06333 0.09844 0.07614 -0.08079 6 3S 0.92192 1.45728 -0.02972 -0.20825 0.36727 7 3PX -0.21543 0.33212 0.21368 -0.09917 0.12273 8 3PY -0.52838 -0.37064 0.22142 0.00013 -0.18643 9 3PZ 0.11615 -0.31031 -0.10718 -0.15520 0.08780 10 4XX 0.35911 0.22509 -0.07083 0.01212 -0.09764 11 4YY -0.18760 -0.14116 0.13505 -0.02309 0.01673 12 4ZZ -0.09868 -0.00955 -0.08621 0.01802 0.09490 13 4XY 0.17903 -0.11062 -0.08070 0.05738 -0.13036 14 4XZ 0.04880 -0.24322 0.06873 -0.04753 -0.00457 15 4YZ -0.06557 0.28375 0.07444 0.05164 0.06157 16 2 C 1S 0.02149 0.01303 -0.00923 -0.01409 0.00379 17 2S -0.34272 0.04288 -0.06431 -0.29362 0.12574 18 2PX -0.08348 -0.04460 0.00267 -0.05943 0.01198 19 2PY 0.08862 0.04310 0.01191 0.01025 -0.03247 20 2PZ -0.11463 -0.02508 0.03431 -0.01127 0.00197 21 3S -0.23112 -0.72740 0.22057 0.72388 -0.16194 22 3PX 0.28097 -0.20095 -0.15597 0.30228 -0.01899 23 3PY -0.19525 0.09831 -0.03558 -0.25805 0.08990 24 3PZ -0.14601 -0.12892 0.42382 0.00492 -0.19034 25 4XX -0.08169 -0.03368 0.28324 0.01387 -0.23831 26 4YY 0.25283 -0.07669 -0.02923 -0.03491 -0.02207 27 4ZZ -0.09758 0.12703 -0.28117 0.05381 0.25422 28 4XY 0.27459 -0.19863 -0.16380 -0.08698 0.06600 29 4XZ 0.16663 -0.11196 0.19488 0.05876 -0.09783 30 4YZ -0.15363 0.08849 0.29411 0.08350 -0.05532 31 3 C 1S 0.02149 -0.01304 -0.00923 0.01408 0.00382 32 2S -0.34273 -0.04293 -0.06431 0.29339 0.12629 33 2PX -0.08347 0.04465 0.00267 0.05941 0.01206 34 2PY -0.08859 0.04306 -0.01193 0.01019 0.03250 35 2PZ -0.11464 0.02511 0.03432 0.01128 0.00197 36 3S -0.23104 0.72785 0.22058 -0.72352 -0.16358 37 3PX 0.28110 0.20107 -0.15601 -0.30221 -0.01950 38 3PY 0.19519 0.09831 0.03557 -0.25794 -0.09039 39 3PZ -0.14599 0.12906 0.42372 -0.00466 -0.19037 40 4XX -0.08166 0.03366 0.28319 -0.01347 -0.23830 41 4YY 0.25278 0.07662 -0.02916 0.03494 -0.02203 42 4ZZ -0.09756 -0.12697 -0.28117 -0.05422 0.25411 43 4XY -0.27470 -0.19863 0.16386 -0.08688 -0.06619 44 4XZ 0.16658 0.11199 0.19499 -0.05859 -0.09794 45 4YZ 0.15368 0.08857 -0.29409 0.08341 0.05543 46 4 C 1S -0.01120 0.02605 0.00401 -0.00983 -0.00959 47 2S -0.18320 0.37234 -0.02290 -0.02662 -0.20635 48 2PX 0.08809 0.08542 0.05796 -0.05888 -0.05230 49 2PY 0.02342 -0.05575 -0.03383 0.01839 -0.04108 50 2PZ 0.17749 -0.06333 0.09845 -0.07602 -0.08092 51 3S 0.92149 -1.45846 -0.02987 0.20747 0.36821 52 3PX -0.21554 -0.33228 0.21360 0.09893 0.12287 53 3PY 0.52837 -0.37119 -0.22155 -0.00015 0.18676 54 3PZ 0.11631 0.31028 -0.10728 0.15512 0.08814 55 4XX 0.35911 -0.22522 -0.07084 -0.01195 -0.09763 56 4YY -0.18768 0.14125 0.13512 0.02306 0.01675 57 4ZZ -0.09863 0.00956 -0.08624 -0.01818 0.09488 58 4XY -0.17907 -0.11068 0.08066 0.05716 0.13044 59 4XZ 0.04886 0.24320 0.06875 0.04752 -0.00448 60 4YZ 0.06565 0.28373 -0.07445 0.05175 -0.06145 61 5 C 1S 0.02663 -0.00197 0.00623 -0.01260 -0.00524 62 2S 0.33975 -0.27227 0.33491 -0.21399 -0.22717 63 2PX -0.00512 0.02688 -0.01679 0.00063 -0.01294 64 2PY 0.08341 -0.04649 0.14022 -0.00327 -0.03796 65 2PZ -0.04522 0.14359 -0.03911 0.06360 0.04014 66 3S -0.86969 0.87667 -0.15102 0.61093 -0.04139 67 3PX 0.17074 -0.03719 -0.03069 -0.03772 -0.03197 68 3PY -0.02490 0.07563 -0.18907 0.36627 0.16374 69 3PZ 0.54216 -0.35462 0.12241 -0.18077 -0.16602 70 4XX 0.23706 -0.08417 0.23591 -0.01533 -0.00661 71 4YY -0.02880 -0.10287 -0.29342 -0.02165 0.03569 72 4ZZ -0.17619 0.13774 0.10155 0.02598 -0.01705 73 4XY 0.00479 -0.06104 0.03387 -0.08885 0.07656 74 4XZ -0.20491 0.23164 0.11740 0.01918 -0.08769 75 4YZ -0.11668 0.04094 -0.09910 0.01408 0.15291 76 6 C 1S 0.02663 0.00196 0.00623 0.01261 -0.00522 77 2S 0.33976 0.27226 0.33488 0.21435 -0.22682 78 2PX -0.00513 -0.02687 -0.01679 -0.00062 -0.01295 79 2PY -0.08339 -0.04644 -0.14022 -0.00333 0.03795 80 2PZ -0.04527 -0.14361 -0.03909 -0.06368 0.04002 81 3S -0.86966 -0.87616 -0.15119 -0.61080 -0.04203 82 3PX 0.17074 0.03717 -0.03068 0.03781 -0.03200 83 3PY 0.02475 0.07564 0.18906 0.36655 -0.16316 84 3PZ 0.54223 0.35442 0.12245 0.18106 -0.16592 85 4XX 0.23709 0.08407 0.23589 0.01532 -0.00652 86 4YY -0.02879 0.10286 -0.29345 0.02158 0.03574 87 4ZZ -0.17620 -0.13765 0.10158 -0.02593 -0.01715 88 4XY -0.00479 -0.06094 -0.03388 -0.08872 -0.07670 89 4XZ -0.20493 -0.23157 0.11737 -0.01907 -0.08772 90 4YZ 0.11674 0.04108 0.09906 0.01432 -0.15289 91 7 H 1S 0.11448 0.05359 -0.14764 0.02684 0.01511 92 2S 0.15979 -0.08833 -0.08744 0.03796 0.01531 93 8 H 1S 0.31301 -0.06341 -0.25208 -0.03108 0.12822 94 2S 0.07918 0.07993 -0.08667 0.07609 0.01747 95 9 H 1S 0.31303 0.06341 -0.25207 0.03087 0.12833 96 2S 0.07918 -0.07997 -0.08665 -0.07612 0.01735 97 10 H 1S 0.11457 -0.05366 -0.14769 -0.02684 0.01509 98 2S 0.15983 0.08827 -0.08746 -0.03796 0.01531 99 11 H 1S 0.05683 -0.15358 -0.10697 -0.02134 0.17804 100 2S -0.12344 0.05407 -0.00381 0.06342 0.03095 101 12 H 1S 0.05683 0.15342 -0.10695 0.02105 0.17809 102 2S -0.12343 -0.05402 -0.00381 -0.06350 0.03088 103 13 C 1S 0.00577 0.02893 0.00777 -0.02876 0.02943 104 2S 0.00924 0.76539 -0.02325 -0.46176 0.64025 105 2PX -0.09151 -0.11845 0.03408 -0.15831 0.04703 106 2PY 0.00965 0.02285 0.03318 -0.03105 -0.21277 107 2PZ -0.02818 0.09459 -0.00278 -0.19481 0.08581 108 3S -0.24950 -2.89418 -0.16453 1.89753 -0.66672 109 3PX 0.25283 -0.01974 -0.13978 0.99636 -0.25616 110 3PY -0.14608 0.70077 -0.10226 -1.06169 0.44598 111 3PZ 0.13787 -1.03922 -0.05172 1.16739 -0.54378 112 4XX 0.00962 -0.16339 0.00829 0.06198 0.16234 113 4YY 0.01751 -0.00212 0.04621 -0.00307 -0.24325 114 4ZZ -0.03170 0.03688 -0.02880 -0.09719 0.08464 115 4XY 0.06297 0.14630 0.05347 -0.18462 0.08384 116 4XZ 0.01774 0.17508 -0.13923 0.41990 -0.14853 117 4YZ 0.10724 -0.08397 -0.01973 0.15753 -0.10879 118 14 C 1S 0.00576 -0.02894 0.00777 0.02870 0.02948 119 2S 0.00904 -0.76545 -0.02332 0.46068 0.64106 120 2PX -0.09148 0.11852 0.03410 0.15825 0.04730 121 2PY -0.00966 0.02294 -0.03318 -0.03140 0.21272 122 2PZ -0.02820 -0.09457 -0.00278 0.19466 0.08613 123 3S -0.24886 2.89471 -0.16417 -1.89631 -0.67016 124 3PX 0.25278 0.01959 -0.13975 -0.99597 -0.25778 125 3PY 0.14621 0.70054 0.10240 -1.06102 -0.44788 126 3PZ 0.13815 1.03932 -0.05155 -1.16646 -0.54593 127 4XX 0.00967 0.16360 0.00829 -0.06229 0.16225 128 4YY 0.01749 0.00192 0.04621 0.00349 -0.24323 129 4ZZ -0.03170 -0.03684 -0.02879 0.09706 0.08477 130 4XY -0.06294 0.14635 -0.05346 -0.18450 -0.08418 131 4XZ 0.01771 -0.17521 -0.13930 -0.41963 -0.14916 132 4YZ -0.10727 -0.08403 0.01974 0.15741 0.10908 133 15 H 1S 0.16208 -0.01988 0.03465 0.15637 -0.06284 134 2S 0.11908 -0.14081 0.01710 0.49102 -0.22357 135 16 H 1S 0.16207 0.01991 0.03467 -0.15636 -0.06314 136 2S 0.11913 0.14068 0.01713 -0.49063 -0.22444 137 17 H 1S -0.03985 -0.01028 0.38515 -0.04796 -0.18763 138 2S -0.01012 0.01249 0.04940 -0.05448 -0.01495 139 18 H 1S -0.03986 0.01023 0.38514 0.04826 -0.18751 140 2S -0.01016 -0.01249 0.04936 0.05448 -0.01482 141 19 C 1S 0.01864 -0.00001 0.00407 0.00002 -0.03079 142 2S 0.03152 -0.00001 -0.22078 0.00036 -0.43038 143 2PX 0.05174 -0.00003 0.08212 -0.00001 -0.00012 144 2PY -0.00001 -0.03416 -0.00001 -0.05469 -0.00004 145 2PZ 0.01722 -0.00002 0.03870 0.00000 0.00803 146 3S -0.51354 0.00028 0.03368 -0.00089 1.07737 147 3PX -0.07713 0.00004 -0.42120 0.00056 -0.65767 148 3PY 0.00002 0.09431 0.00002 -0.02359 -0.00004 149 3PZ 0.25651 -0.00023 0.06380 0.00038 -0.43047 150 4XX -0.00241 0.00005 0.11618 -0.00033 0.36747 151 4YY 0.11649 -0.00003 0.18307 -0.00021 0.27670 152 4ZZ -0.11490 -0.00002 -0.30127 0.00054 -0.64634 153 4XY -0.00001 0.02028 -0.00002 -0.21571 -0.00019 154 4XZ 0.14181 -0.00010 0.25578 -0.00017 0.20994 155 4YZ -0.00003 -0.23779 -0.00004 0.44915 0.00038 156 20 O 1S 0.00551 -0.00816 0.00314 0.02036 0.01571 157 2S -0.23097 -0.33226 -0.12520 -0.13910 -0.13044 158 2PX 0.02423 0.08189 -0.09783 0.11835 -0.04688 159 2PY 0.04983 0.03858 0.07313 0.09830 0.11786 160 2PZ 0.01668 -0.01074 -0.01537 0.13594 -0.04548 161 3S 0.32542 1.10234 0.16914 -0.60056 0.03588 162 3PX 0.00390 -0.45935 0.07996 0.11500 -0.23711 163 3PY -0.07779 -0.17818 -0.05962 0.03162 -0.03142 164 3PZ -0.03365 -0.04649 -0.07425 -0.14760 -0.00031 165 4XX 0.09911 -0.04733 0.09344 0.18045 0.18974 166 4YY -0.07657 -0.12082 -0.02462 -0.04085 -0.01814 167 4ZZ -0.07080 0.02970 -0.08813 -0.13073 -0.15101 168 4XY -0.06340 0.01716 -0.07984 -0.13631 0.01720 169 4XZ -0.01964 -0.05392 -0.03813 0.16313 -0.15419 170 4YZ 0.03494 -0.11023 0.03170 0.27248 0.04343 171 21 O 1S 0.00552 0.00817 0.00314 -0.02039 0.01568 172 2S -0.23090 0.33250 -0.12512 0.13935 -0.13025 173 2PX 0.02423 -0.08188 -0.09784 -0.11827 -0.04705 174 2PY -0.04981 0.03861 -0.07310 0.09849 -0.11771 175 2PZ 0.01669 0.01070 -0.01538 -0.13587 -0.04571 176 3S 0.32518 -1.10299 0.16896 0.60045 0.03699 177 3PX 0.00398 0.45934 0.08000 -0.11459 -0.23738 178 3PY 0.07775 -0.17833 0.05955 0.03158 0.03151 179 3PZ -0.03366 0.04666 -0.07423 0.14761 -0.00003 180 4XX 0.09911 0.04728 0.09344 -0.18078 0.18945 181 4YY -0.07654 0.12089 -0.02462 0.04092 -0.01807 182 4ZZ -0.07078 -0.02962 -0.08811 0.13095 -0.15082 183 4XY 0.06338 0.01710 0.07983 -0.13629 -0.01748 184 4XZ -0.01964 0.05395 -0.03816 -0.16287 -0.15445 185 4YZ -0.03497 -0.11017 -0.03172 0.27255 -0.04293 186 22 H 1S 0.22732 -0.00014 0.24595 -0.00005 0.05400 187 2S 0.11546 -0.00007 0.09602 0.00005 -0.06349 188 23 H 1S 0.04590 0.00007 0.11313 -0.00029 0.31254 189 2S -0.04619 0.00003 -0.02950 0.00001 -0.02117 151 152 153 154 155 V V V V V Eigenvalues -- 2.23783 2.26189 2.27819 2.27962 2.31628 1 1 C 1S 0.00553 0.00535 0.00966 -0.03399 -0.00911 2 2S 0.41097 0.13878 -0.07467 -0.39093 -0.43265 3 2PX -0.01152 -0.03071 0.00418 -0.00371 -0.00152 4 2PY -0.10836 0.00058 0.03920 0.01199 0.07783 5 2PZ -0.01849 -0.06476 -0.00218 0.10892 0.08118 6 3S -1.17918 -0.46769 -0.08663 2.70798 1.25900 7 3PX 0.48232 -0.32890 0.09317 -0.41720 0.13435 8 3PY 0.98316 -0.22480 -0.01294 -1.54185 -0.74938 9 3PZ -0.20228 0.05048 -0.01248 0.05330 -0.20897 10 4XX -0.17401 0.21915 0.03523 0.36120 0.08240 11 4YY 0.23215 -0.31147 0.10572 -0.07242 -0.01466 12 4ZZ -0.10870 0.07237 -0.10159 -0.20772 0.01084 13 4XY -0.24413 0.18388 -0.12551 0.10245 -0.24271 14 4XZ 0.04077 -0.04983 0.06671 0.00030 0.11271 15 4YZ 0.18050 -0.17602 0.04784 -0.05669 -0.06946 16 2 C 1S -0.02872 0.01045 -0.00129 0.03967 -0.00489 17 2S -0.20224 0.03195 -0.03637 0.26145 0.17713 18 2PX 0.04024 -0.03762 0.00655 -0.06890 -0.02006 19 2PY 0.01782 -0.02676 0.00384 0.02154 -0.08027 20 2PZ 0.05581 0.02808 -0.00775 -0.06292 -0.00306 21 3S 1.56363 -0.13252 0.09765 -2.23748 -0.71310 22 3PX -0.03496 -0.09359 0.07342 -0.37525 -0.17337 23 3PY -0.42467 0.03976 0.02245 0.42918 -0.10847 24 3PZ 0.23610 -0.12562 0.01224 -0.53004 0.13372 25 4XX -0.11319 0.39878 -0.11502 0.26695 -0.01934 26 4YY 0.04729 0.01876 -0.00740 -0.08581 0.17110 27 4ZZ 0.08152 -0.38794 0.13449 -0.18303 -0.23222 28 4XY -0.19808 -0.12536 0.07611 0.24132 -0.15639 29 4XZ -0.18563 -0.08541 0.06204 -0.08939 0.19380 30 4YZ 0.20764 0.03069 -0.02780 -0.28767 0.10440 31 3 C 1S 0.02872 0.01044 -0.00121 -0.03967 0.00486 32 2S 0.20223 0.03186 -0.03589 -0.26150 -0.17684 33 2PX -0.04025 -0.03760 0.00639 0.06890 0.02008 34 2PY 0.01781 0.02674 -0.00390 0.02155 -0.08010 35 2PZ -0.05579 0.02809 -0.00788 0.06288 0.00309 36 3S -1.56359 -0.13197 0.09316 2.23759 0.71338 37 3PX 0.03494 -0.09365 0.07269 0.37535 0.17376 38 3PY -0.42464 -0.03968 -0.02332 0.42910 -0.10856 39 3PZ -0.23610 -0.12559 0.01114 0.53011 -0.13382 40 4XX 0.11331 0.39872 -0.11443 -0.26724 0.01982 41 4YY -0.04733 0.01877 -0.00762 0.08584 -0.17166 42 4ZZ -0.08159 -0.38787 0.13413 0.18331 0.23217 43 4XY -0.19804 0.12541 -0.07661 0.24112 -0.15639 44 4XZ 0.18560 -0.08541 0.06181 0.08952 -0.19379 45 4YZ 0.20756 -0.03068 0.02836 -0.28755 0.10470 46 4 C 1S -0.00553 0.00536 0.00959 0.03401 0.00913 47 2S -0.41095 0.13896 -0.07549 0.39072 0.43279 48 2PX 0.01151 -0.03072 0.00417 0.00371 0.00153 49 2PY -0.10837 -0.00054 -0.03923 0.01193 0.07790 50 2PZ 0.01848 -0.06480 -0.00195 -0.10891 -0.08130 51 3S 1.17909 -0.46828 -0.08106 -2.70796 -1.26011 52 3PX -0.48234 -0.32881 0.09231 0.41743 -0.13391 53 3PY 0.98312 0.22441 0.01612 -1.54178 -0.75000 54 3PZ 0.20234 0.05044 -0.01235 -0.05343 0.20870 55 4XX 0.17400 0.21908 0.03597 -0.36107 -0.08141 56 4YY -0.23222 -0.31144 0.10559 0.07266 0.01467 57 4ZZ 0.10877 0.07240 -0.10203 0.20745 -0.01185 58 4XY -0.24420 -0.18385 0.12527 0.10274 -0.24187 59 4XZ -0.04086 -0.04983 0.06672 -0.00008 -0.11200 60 4YZ 0.18048 0.17590 -0.04770 -0.05677 -0.06916 61 5 C 1S 0.00646 -0.00849 -0.00415 -0.02784 -0.00788 62 2S 0.14707 -0.39004 0.05122 -0.38684 -0.16157 63 2PX 0.02355 0.01837 -0.03645 0.07375 0.01269 64 2PY 0.03851 -0.09388 0.00215 0.07260 0.00524 65 2PZ 0.03573 0.09663 -0.04421 0.05663 -0.06055 66 3S -1.50027 0.43059 0.05214 2.98717 1.41799 67 3PX 0.45499 0.09550 -0.01869 -0.60681 0.09587 68 3PY -0.53500 0.04507 -0.07337 1.03338 0.66603 69 3PZ 0.43668 -0.26841 0.05328 -1.62203 -0.77908 70 4XX -0.25729 -0.27230 0.05705 -0.14983 -0.08172 71 4YY -0.02037 0.19184 -0.01956 0.07055 0.03731 72 4ZZ 0.20402 0.09430 -0.05010 0.11128 0.12894 73 4XY 0.19438 -0.04903 0.06054 0.39458 0.33667 74 4XZ -0.20466 -0.14856 0.11367 0.06695 -0.35732 75 4YZ -0.02504 0.02062 0.03424 -0.03774 -0.18225 76 6 C 1S -0.00646 -0.00848 -0.00421 0.02783 0.00784 77 2S -0.14704 -0.39001 0.05044 0.38693 0.16103 78 2PX -0.02355 0.01837 -0.03630 -0.07383 -0.01287 79 2PY 0.03849 0.09389 -0.00230 0.07261 0.00563 80 2PZ -0.03572 0.09666 -0.04409 -0.05670 0.06059 81 3S 1.50029 0.42992 0.05827 -2.98714 -1.41687 82 3PX -0.45497 0.09564 -0.01997 0.60674 -0.09631 83 3PY -0.53491 -0.04481 0.07126 1.03338 0.66576 84 3PZ -0.43672 -0.26816 0.04995 1.62226 0.77866 85 4XX 0.25726 -0.27231 0.05675 0.14998 0.08162 86 4YY 0.02034 0.19180 -0.01942 -0.07055 -0.03666 87 4ZZ -0.20395 0.09434 -0.04989 -0.11146 -0.12963 88 4XY 0.19441 0.04903 -0.06134 0.39442 0.33614 89 4XZ 0.20463 -0.14857 0.11382 -0.06662 0.35828 90 4YZ -0.02502 -0.02061 -0.03418 -0.03779 -0.18231 91 7 H 1S -0.20462 0.25652 -0.03184 0.10128 0.07098 92 2S -0.22793 0.13073 0.00891 0.32829 0.13281 93 8 H 1S -0.21141 -0.23731 0.09598 0.07655 0.00338 94 2S -0.02523 0.05155 0.00395 0.05058 0.07183 95 9 H 1S 0.21130 -0.23737 0.09611 -0.07631 -0.00344 96 2S 0.02522 0.05148 0.00407 -0.05057 -0.07158 97 10 H 1S 0.20464 0.25647 -0.03164 -0.10136 -0.07088 98 2S 0.22793 0.13064 0.00959 -0.32828 -0.13304 99 11 H 1S 0.02376 -0.00353 -0.00526 0.13774 0.13556 100 2S -0.16825 0.03389 -0.05059 0.46577 0.18540 101 12 H 1S -0.02378 -0.00355 -0.00497 -0.13775 -0.13557 102 2S 0.16825 0.03381 -0.04963 -0.46587 -0.18530 103 13 C 1S 0.01494 0.00359 0.01774 0.01602 0.00403 104 2S 0.27159 0.32021 0.13249 0.31336 -0.15401 105 2PX 0.02221 0.03445 -0.07148 0.03331 -0.05167 106 2PY 0.03735 -0.14718 -0.10678 0.01064 0.00859 107 2PZ 0.05504 0.06930 -0.01756 0.03510 -0.07482 108 3S -0.87106 -0.06901 -0.33525 -1.37935 0.27105 109 3PX -0.17288 -0.29425 -0.21170 -0.07861 0.39906 110 3PY 0.18032 0.40692 0.11443 0.43394 -0.34136 111 3PZ -0.28401 -0.23847 -0.05126 -0.47141 0.22003 112 4XX -0.07195 0.00487 -0.28116 -0.07898 0.09109 113 4YY -0.03116 -0.19709 -0.10270 -0.01285 -0.01273 114 4ZZ 0.09176 0.16812 0.42909 0.05232 -0.04927 115 4XY -0.17029 -0.08332 -0.13902 -0.15388 0.14713 116 4XZ -0.19343 -0.05492 -0.02392 0.02635 0.22285 117 4YZ 0.09589 -0.03707 0.00834 0.13040 -0.07110 118 14 C 1S -0.01494 0.00359 0.01777 -0.01598 -0.00403 119 2S -0.27164 0.32020 0.13317 -0.31308 0.15414 120 2PX -0.02221 0.03445 -0.07140 -0.03348 0.05161 121 2PY 0.03733 0.14718 0.10675 0.01086 0.00857 122 2PZ -0.05504 0.06930 -0.01750 -0.03515 0.07481 123 3S 0.87109 -0.06887 -0.33819 1.37863 -0.27116 124 3PX 0.17284 -0.29428 -0.21184 0.07821 -0.39889 125 3PY 0.18039 -0.40687 -0.11534 0.43373 -0.34135 126 3PZ 0.28403 -0.23847 -0.05225 0.47128 -0.22011 127 4XX 0.07189 0.00487 -0.28131 0.07840 -0.09095 128 4YY 0.03120 -0.19709 -0.10274 0.01268 0.01276 129 4ZZ -0.09174 0.16812 0.42920 -0.05147 0.04903 130 4XY -0.17025 0.08334 0.13938 -0.15360 0.14701 131 4XZ 0.19344 -0.05495 -0.02390 -0.02639 -0.22287 132 4YZ 0.09587 0.03707 -0.00861 0.13038 -0.07105 133 15 H 1S 0.04524 -0.13412 -0.09940 0.01097 0.03297 134 2S -0.06061 -0.12919 0.02342 -0.07260 0.17651 135 16 H 1S -0.04524 -0.13412 -0.09938 -0.01118 -0.03294 136 2S 0.06064 -0.12918 0.02330 0.07266 -0.17654 137 17 H 1S -0.06409 0.21021 -0.07534 0.05434 0.27851 138 2S -0.03954 -0.12934 -0.01684 0.00634 0.07742 139 18 H 1S 0.06422 0.21014 -0.07524 -0.05454 -0.27872 140 2S 0.03950 -0.12938 -0.01686 -0.00635 -0.07747 141 19 C 1S 0.00000 -0.02076 0.00191 0.00000 0.00000 142 2S -0.00001 -0.16623 -0.25795 -0.00028 0.00002 143 2PX 0.00000 -0.04621 0.09847 0.00011 -0.00001 144 2PY 0.01201 0.00000 0.00000 -0.00286 -0.00337 145 2PZ 0.00000 0.00937 0.03887 0.00004 -0.00002 146 3S 0.00001 0.59075 0.04468 0.00004 0.00001 147 3PX 0.00000 -0.13821 -0.11265 -0.00013 -0.00008 148 3PY -0.02059 -0.00001 -0.00002 0.01961 0.07511 149 3PZ 0.00001 -0.51461 -0.29709 -0.00028 0.00014 150 4XX -0.00002 0.09839 -0.16313 -0.00016 0.00010 151 4YY 0.00001 0.13482 0.16117 0.00017 -0.00001 152 4ZZ 0.00001 -0.25350 0.02439 0.00002 -0.00008 153 4XY -0.06895 0.00000 0.00004 -0.02988 0.01261 154 4XZ 0.00002 0.12454 0.41514 0.00041 -0.00013 155 4YZ 0.30612 -0.00003 -0.00020 0.18059 -0.26783 156 20 O 1S -0.01239 0.00445 -0.00623 -0.00404 0.01622 157 2S 0.03744 -0.00567 -0.18306 -0.11885 -0.13115 158 2PX -0.06428 -0.03380 -0.06763 0.03167 0.09281 159 2PY -0.05319 0.03871 0.05772 -0.02379 0.06828 160 2PZ -0.02213 -0.04172 -0.02263 -0.01173 0.02141 161 3S 0.28091 -0.04550 0.43669 0.47513 -0.11586 162 3PX -0.01122 -0.09516 -0.00078 -0.18750 -0.12816 163 3PY 0.01964 -0.01304 -0.15670 -0.03114 -0.01874 164 3PZ -0.11916 0.05774 -0.08986 -0.06451 0.08296 165 4XX 0.02297 -0.11872 -0.39496 0.04661 0.02110 166 4YY -0.06194 -0.00250 -0.03019 -0.08230 0.00977 167 4ZZ 0.02283 0.12651 0.36588 0.01408 -0.00343 168 4XY -0.08476 0.00358 -0.07795 -0.07092 0.08450 169 4XZ -0.15855 0.00942 0.30365 -0.16296 0.12807 170 4YZ 0.12167 -0.04292 -0.14717 0.05257 -0.12213 171 21 O 1S 0.01239 0.00445 -0.00624 0.00403 -0.01623 172 2S -0.03743 -0.00563 -0.18328 0.11846 0.13121 173 2PX 0.06427 -0.03381 -0.06757 -0.03180 -0.09281 174 2PY -0.05318 -0.03870 -0.05766 -0.02391 0.06827 175 2PZ 0.02214 -0.04172 -0.02265 0.01168 -0.02139 176 3S -0.28090 -0.04554 0.43766 -0.47421 0.11576 177 3PX 0.01125 -0.09513 -0.00116 0.18750 0.12814 178 3PY 0.01963 0.01302 0.15674 -0.03080 -0.01876 179 3PZ 0.11912 0.05772 -0.08999 0.06431 -0.08300 180 4XX -0.02304 -0.11873 -0.39485 -0.04740 -0.02084 181 4YY 0.06196 -0.00249 -0.03035 0.08226 -0.00980 182 4ZZ -0.02278 0.12650 0.36589 -0.01336 0.00317 183 4XY -0.08472 -0.00357 0.07813 -0.07076 0.08444 184 4XZ 0.15859 0.00942 0.30331 0.16359 -0.12821 185 4YZ 0.12168 0.04291 0.14709 0.05284 -0.12232 186 22 H 1S 0.00001 -0.03486 0.21438 0.00021 -0.00005 187 2S -0.00001 -0.19404 -0.13991 -0.00013 0.00010 188 23 H 1S -0.00002 0.17706 -0.00101 -0.00001 0.00004 189 2S 0.00000 0.09375 0.15825 0.00016 -0.00008 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37239 2.41459 2.44861 2.45989 1 1 C 1S 0.00693 0.00116 0.04137 -0.04631 -0.04082 2 2S 0.04072 0.08525 0.23417 -0.11366 -0.13586 3 2PX 0.00235 -0.03655 0.17541 -0.06174 -0.05384 4 2PY -0.02377 0.01559 -0.00071 -0.06370 -0.04927 5 2PZ -0.04323 -0.06767 0.20423 -0.03153 -0.03700 6 3S -0.34799 -0.97674 -1.35258 1.44906 1.20366 7 3PX 0.18385 0.13999 0.40492 -0.23090 -0.07855 8 3PY 0.20361 0.25257 0.54503 -0.40175 -0.31085 9 3PZ -0.07988 0.16985 0.13628 0.04462 0.04120 10 4XX 0.38331 0.01987 0.22991 -0.20318 -0.10573 11 4YY -0.00950 -0.27804 0.03621 0.38109 0.18566 12 4ZZ -0.37507 0.17805 -0.21980 -0.19996 -0.10055 13 4XY -0.31064 -0.12098 -0.19709 0.27587 0.14389 14 4XZ 0.27627 -0.12366 -0.06759 0.25988 0.20481 15 4YZ -0.11973 -0.24571 -0.02854 -0.03960 -0.02797 16 2 C 1S -0.00989 -0.04396 -0.06536 0.02763 0.01966 17 2S 0.11040 -0.18037 -0.40577 0.12448 0.14304 18 2PX 0.00164 0.00912 0.05075 -0.04280 -0.03779 19 2PY -0.06525 -0.06960 -0.10562 -0.02622 -0.04189 20 2PZ 0.01191 0.04647 0.02774 -0.07772 -0.05033 21 3S 0.08990 1.42316 2.42115 -0.74685 -0.59010 22 3PX 0.12481 0.47699 0.45742 -0.37554 -0.28627 23 3PY 0.04185 -0.52451 -0.55127 -0.08884 -0.04098 24 3PZ -0.02825 0.39704 0.84776 -0.25891 -0.22569 25 4XX 0.18746 -0.02665 0.01775 0.04461 0.05090 26 4YY -0.19312 0.18651 0.25465 0.11340 0.04792 27 4ZZ -0.03946 -0.19251 -0.30051 -0.14110 -0.10797 28 4XY -0.00160 -0.41661 0.17623 -0.07128 -0.07440 29 4XZ 0.02162 0.23407 0.40880 -0.33639 -0.26537 30 4YZ -0.13195 -0.15101 0.11120 -0.03609 -0.03388 31 3 C 1S -0.00989 0.04396 0.06535 0.02765 0.01967 32 2S 0.11095 0.18036 0.40575 0.12455 0.14315 33 2PX 0.00157 -0.00910 -0.05073 -0.04278 -0.03778 34 2PY 0.06546 -0.06960 -0.10562 0.02618 0.04189 35 2PZ 0.01189 -0.04648 -0.02774 -0.07772 -0.05033 36 3S 0.08744 -1.42311 -2.42101 -0.74722 -0.59060 37 3PX 0.12426 -0.47690 -0.45729 -0.37582 -0.28634 38 3PY -0.04168 -0.52447 -0.55119 0.08875 0.04083 39 3PZ -0.02798 -0.39710 -0.84777 -0.25896 -0.22586 40 4XX 0.18749 0.02669 -0.01778 0.04483 0.05085 41 4YY -0.19272 -0.18653 -0.25468 0.11328 0.04792 42 4ZZ -0.04010 0.19249 0.30055 -0.14118 -0.10793 43 4XY 0.00199 -0.41659 0.17627 0.07141 0.07436 44 4XZ 0.02214 -0.23408 -0.40872 -0.33651 -0.26537 45 4YZ 0.13179 -0.15106 0.11107 0.03610 0.03391 46 4 C 1S 0.00689 -0.00116 -0.04136 -0.04631 -0.04082 47 2S 0.03945 -0.08525 -0.23417 -0.11342 -0.13595 48 2PX 0.00232 0.03655 -0.17539 -0.06178 -0.05385 49 2PY 0.02355 0.01559 -0.00072 0.06375 0.04926 50 2PZ -0.04303 0.06769 -0.20422 -0.03156 -0.03703 51 3S -0.34406 0.97668 1.35228 1.44871 1.20394 52 3PX 0.18409 -0.13994 -0.40488 -0.23108 -0.07862 53 3PY -0.20122 0.25253 0.54494 0.40155 0.31103 54 3PZ -0.08038 -0.16984 -0.13631 0.04446 0.04126 55 4XX 0.38357 -0.01981 -0.22992 -0.20324 -0.10574 56 4YY -0.00964 0.27806 -0.03627 0.38108 0.18566 57 4ZZ -0.37498 -0.17812 0.21987 -0.19996 -0.10052 58 4XY 0.31123 -0.12093 -0.19704 -0.27601 -0.14392 59 4XZ 0.27662 0.12367 0.06748 0.25988 0.20483 60 4YZ 0.12003 -0.24566 -0.02863 0.03963 0.02798 61 5 C 1S -0.01386 0.00046 -0.02120 0.02172 0.01322 62 2S -0.19071 0.19499 -0.13233 0.14282 0.00314 63 2PX -0.07011 -0.00137 0.01411 -0.00983 0.00460 64 2PY -0.14395 -0.04808 0.14069 -0.00511 -0.02412 65 2PZ 0.01743 -0.09991 0.10347 -0.01285 0.03379 66 3S 0.37888 -0.42330 0.31421 -0.75865 -0.57111 67 3PX -0.16638 -0.00428 -0.11294 0.10194 0.02946 68 3PY 0.07784 0.10507 0.32836 0.11458 0.19361 69 3PZ -0.14669 0.45758 -0.21102 0.39469 0.18555 70 4XX -0.03191 0.06885 -0.25877 0.15979 0.10663 71 4YY 0.23283 0.08413 0.17455 0.11141 0.09018 72 4ZZ -0.25366 -0.11748 0.06502 -0.27114 -0.18658 73 4XY 0.19013 0.00253 -0.39759 0.04981 0.07073 74 4XZ 0.35968 0.21530 -0.13248 -0.15075 -0.12161 75 4YZ 0.02044 -0.24320 0.27186 0.06913 0.05073 76 6 C 1S -0.01388 -0.00046 0.02120 0.02172 0.01323 77 2S -0.19114 -0.19495 0.13238 0.14275 0.00317 78 2PX -0.07007 0.00137 -0.01411 -0.00983 0.00460 79 2PY 0.14395 -0.04809 0.14068 0.00513 0.02415 80 2PZ 0.01724 0.09990 -0.10348 -0.01282 0.03378 81 3S 0.38316 0.42331 -0.31404 -0.75876 -0.57117 82 3PX -0.16627 0.00426 0.11293 0.10203 0.02944 83 3PY -0.07978 0.10513 0.32843 -0.11473 -0.19353 84 3PZ -0.14898 -0.45755 0.21098 0.39483 0.18552 85 4XX -0.03207 -0.06885 0.25874 0.15981 0.10669 86 4YY 0.23295 -0.08411 -0.17465 0.11139 0.09014 87 4ZZ -0.25337 0.11745 -0.06488 -0.27114 -0.18659 88 4XY -0.19111 0.00253 -0.39757 -0.04988 -0.07074 89 4XZ 0.35878 -0.21523 0.13248 -0.15072 -0.12165 90 4YZ -0.01986 -0.24320 0.27186 -0.06905 -0.05069 91 7 H 1S 0.03958 0.18856 0.01149 -0.30290 -0.18058 92 2S -0.08667 -0.06077 -0.08225 0.13064 0.07495 93 8 H 1S -0.03995 -0.10055 -0.04586 -0.08641 -0.07785 94 2S 0.09408 0.14569 -0.05678 -0.04098 -0.01092 95 9 H 1S -0.03993 0.10060 0.04589 -0.08656 -0.07776 96 2S 0.09427 -0.14570 0.05677 -0.04103 -0.01096 97 10 H 1S 0.03983 -0.18855 -0.01144 -0.30292 -0.18056 98 2S -0.08623 0.06075 0.08221 0.13061 0.07499 99 11 H 1S -0.00765 -0.15587 0.08268 0.16557 0.16418 100 2S 0.03338 0.02838 0.13021 -0.09789 -0.01907 101 12 H 1S -0.00729 0.15584 -0.08273 0.16554 0.16420 102 2S 0.03395 -0.02838 -0.13020 -0.09793 -0.01908 103 13 C 1S 0.00091 0.00843 -0.00473 0.00024 0.01216 104 2S 0.03964 0.36724 0.19122 -0.20311 0.12913 105 2PX -0.01663 0.01829 0.02790 0.02973 0.03589 106 2PY 0.00404 0.02382 0.00948 0.04387 -0.06312 107 2PZ -0.00457 0.07998 0.06930 -0.02467 0.00165 108 3S -0.05938 -1.19233 -0.22198 0.17165 -0.29093 109 3PX 0.05196 -0.19471 -0.02674 -0.07247 -0.08972 110 3PY -0.00498 0.59575 0.14959 -0.01910 0.03950 111 3PZ -0.04732 -0.35984 -0.08317 0.10364 -0.26539 112 4XX 0.03383 -0.12229 -0.08447 -0.14953 0.21453 113 4YY 0.02140 -0.01837 0.00075 0.06688 -0.04082 114 4ZZ -0.07665 0.06577 0.03478 0.15169 -0.17608 115 4XY 0.03631 -0.06409 -0.01412 -0.02648 0.02743 116 4XZ -0.00149 -0.09711 -0.02491 0.08344 -0.13309 117 4YZ -0.02112 -0.01505 -0.01860 0.00582 -0.03211 118 14 C 1S 0.00093 -0.00843 0.00473 0.00022 0.01216 119 2S 0.03926 -0.36730 -0.19125 -0.20342 0.12911 120 2PX -0.01676 -0.01829 -0.02790 0.02973 0.03589 121 2PY -0.00407 0.02381 0.00947 -0.04381 0.06310 122 2PZ -0.00476 -0.07999 -0.06930 -0.02473 0.00165 123 3S -0.05899 1.19237 0.22200 0.17304 -0.29112 124 3PX 0.05295 0.19472 0.02675 -0.07244 -0.08985 125 3PY 0.00574 0.59578 0.14963 0.01966 -0.03966 126 3PZ -0.04689 0.35981 0.08317 0.10406 -0.26550 127 4XX 0.03407 0.12230 0.08449 -0.14954 0.21449 128 4YY 0.02136 0.01839 -0.00074 0.06696 -0.04084 129 4ZZ -0.07677 -0.06578 -0.03481 0.15167 -0.17602 130 4XY -0.03668 -0.06409 -0.01413 0.02651 -0.02748 131 4XZ -0.00089 0.09710 0.02489 0.08343 -0.13309 132 4YZ 0.02126 -0.01506 -0.01861 -0.00585 0.03212 133 15 H 1S 0.00795 -0.04334 -0.02866 -0.08304 0.05801 134 2S -0.01593 -0.13931 -0.05035 0.04993 -0.09726 135 16 H 1S 0.00803 0.04335 0.02869 -0.08304 0.05798 136 2S -0.01551 0.13927 0.05034 0.05006 -0.09733 137 17 H 1S -0.06022 0.05064 0.15296 0.04286 0.02697 138 2S -0.02008 0.04195 0.03882 0.00950 0.00225 139 18 H 1S -0.05947 -0.05067 -0.15296 0.04293 0.02693 140 2S -0.01985 -0.04192 -0.03881 0.00949 0.00225 141 19 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00766 142 2S 0.01180 0.00000 0.00001 -0.07479 -0.05415 143 2PX -0.00219 0.00001 0.00000 0.07599 -0.00540 144 2PY 0.00000 0.00349 0.03749 0.00000 0.00000 145 2PZ -0.00922 0.00000 0.00000 0.01258 0.00980 146 3S -0.01673 -0.00003 0.00001 -0.27377 0.26614 147 3PX -0.04756 0.00002 0.00001 -0.04690 0.01666 148 3PY -0.00010 -0.00975 0.00782 0.00003 0.00000 149 3PZ 0.09351 0.00001 0.00000 0.08566 -0.16216 150 4XX 0.06691 -0.00001 -0.00003 0.29408 -0.46654 151 4YY -0.00049 0.00000 0.00000 -0.02652 0.07559 152 4ZZ -0.05755 0.00000 0.00003 -0.24263 0.40600 153 4XY -0.00002 -0.08097 -0.05167 -0.00006 0.00002 154 4XZ -0.08179 -0.00001 0.00002 -0.31881 0.50139 155 4YZ 0.00035 0.23652 0.05634 0.00003 -0.00001 156 20 O 1S -0.00189 -0.00997 -0.00039 -0.00029 -0.00139 157 2S 0.00647 0.05963 0.09273 -0.04573 -0.07373 158 2PX -0.00147 -0.06186 -0.03362 -0.03640 0.04351 159 2PY 0.00526 -0.02892 -0.01156 0.01816 -0.00049 160 2PZ 0.00464 -0.01780 -0.01646 0.01280 -0.04425 161 3S 0.01046 0.20615 -0.11748 0.07832 0.24068 162 3PX -0.01060 0.02379 0.06049 0.19561 -0.30178 163 3PY -0.00911 -0.02847 0.04085 -0.07143 -0.04062 164 3PZ -0.01475 -0.07310 0.01736 -0.08166 0.13222 165 4XX 0.08081 0.01585 -0.01838 -0.08865 0.09038 166 4YY -0.00843 -0.03684 -0.02050 -0.00541 0.05409 167 4ZZ -0.08885 -0.00538 0.04704 0.09334 -0.14423 168 4XY 0.02139 -0.07593 -0.02412 -0.19284 0.25650 169 4XZ -0.04380 -0.15697 -0.10818 0.00689 0.00227 170 4YZ 0.06617 0.12432 0.02262 0.22355 -0.34940 171 21 O 1S -0.00185 0.00997 0.00039 -0.00029 -0.00139 172 2S 0.00608 -0.05964 -0.09272 -0.04571 -0.07376 173 2PX -0.00122 0.06187 0.03363 -0.03639 0.04351 174 2PY -0.00544 -0.02891 -0.01155 -0.01815 0.00048 175 2PZ 0.00470 0.01780 0.01646 0.01281 -0.04425 176 3S 0.01028 -0.20609 0.11746 0.07808 0.24081 177 3PX -0.01098 -0.02379 -0.06051 0.19571 -0.30179 178 3PY 0.00918 -0.02845 0.04083 0.07138 0.04067 179 3PZ -0.01455 0.07310 -0.01735 -0.08162 0.13219 180 4XX 0.08085 -0.01584 0.01840 -0.08871 0.09035 181 4YY -0.00841 0.03686 0.02051 -0.00539 0.05414 182 4ZZ -0.08884 0.00534 -0.04705 0.09340 -0.14425 183 4XY -0.02162 -0.07592 -0.02413 0.19283 -0.25650 184 4XZ -0.04347 0.15698 0.10818 0.00697 0.00228 185 4YZ -0.06585 0.12431 0.02265 -0.22351 0.34933 186 22 H 1S -0.02860 -0.00001 0.00001 -0.16045 0.26490 187 2S 0.06636 0.00000 -0.00001 0.15935 -0.19496 188 23 H 1S 0.02418 -0.00001 -0.00002 0.21052 -0.31981 189 2S -0.04649 0.00000 0.00000 -0.07617 0.17222 161 162 163 164 165 V V V V V Eigenvalues -- 2.46407 2.48234 2.51088 2.55043 2.59078 1 1 C 1S 0.02521 0.01460 0.05079 -0.00060 -0.01787 2 2S 0.37482 0.05159 1.36003 -0.30816 -0.07751 3 2PX 0.05369 -0.00880 0.04878 0.04027 -0.01667 4 2PY -0.08966 0.03682 -0.26534 0.08167 -0.01841 5 2PZ -0.00638 -0.03271 0.05692 0.01840 0.04303 6 3S -0.92656 -0.28619 -3.36087 0.33178 0.42603 7 3PX 0.05903 -0.22980 0.14443 0.10542 -0.00032 8 3PY 0.57329 -0.21306 1.97248 -0.27933 -0.26081 9 3PZ 0.38477 -0.01485 -0.07919 0.27468 -0.01273 10 4XX 0.05123 -0.00701 -0.02785 0.05670 -0.01806 11 4YY -0.01542 0.01979 -0.02876 -0.02550 -0.16652 12 4ZZ -0.06292 -0.00044 -0.22483 0.06582 0.19187 13 4XY -0.15024 0.02483 0.04539 -0.11434 -0.04498 14 4XZ -0.03773 0.03465 -0.07086 -0.01864 0.11945 15 4YZ 0.02556 0.00009 -0.02002 -0.01535 -0.05950 16 2 C 1S -0.03942 0.01915 -0.05936 -0.02280 0.01116 17 2S -0.22543 0.12129 -0.62855 -0.30961 0.06242 18 2PX 0.03934 0.02022 0.08240 -0.08453 -0.02799 19 2PY -0.04874 0.02436 0.01859 -0.03701 -0.04632 20 2PZ 0.01624 -0.00568 0.04555 0.00688 -0.02315 21 3S 1.61756 -0.65274 3.58699 0.85286 -0.27501 22 3PX 0.67891 -0.25657 0.36112 0.79615 -0.14050 23 3PY -0.41729 0.33142 -0.95350 -0.26344 0.01703 24 3PZ 0.00555 -0.00517 0.90875 -0.27106 -0.08403 25 4XX -0.49431 0.11727 0.24241 -0.31455 -0.01623 26 4YY 0.14916 -0.08615 0.00038 0.11114 -0.01319 27 4ZZ 0.33133 -0.01947 -0.14433 0.26063 0.04197 28 4XY 0.18545 0.02846 -0.21207 0.05966 -0.06269 29 4XZ 0.11254 -0.01647 -0.02132 0.13502 -0.05709 30 4YZ -0.37735 0.05309 -0.18140 -0.13084 -0.01923 31 3 C 1S 0.03941 -0.01915 0.05937 0.02279 0.01115 32 2S 0.22544 -0.12126 0.62859 0.30960 0.06239 33 2PX -0.03933 -0.02024 -0.08242 0.08455 -0.02796 34 2PY -0.04873 0.02437 0.01861 -0.03702 0.04633 35 2PZ -0.01623 0.00567 -0.04557 -0.00687 -0.02314 36 3S -1.61737 0.65260 -3.58724 -0.85266 -0.27462 37 3PX -0.67884 0.25650 -0.36114 -0.79610 -0.14057 38 3PY -0.41739 0.33146 -0.95339 -0.26356 -0.01694 39 3PZ -0.00560 0.00520 -0.90898 0.27101 -0.08389 40 4XX 0.49432 -0.11726 -0.24236 0.31456 -0.01617 41 4YY -0.14909 0.08614 -0.00034 -0.11110 -0.01317 42 4ZZ -0.33144 0.01946 0.14425 -0.26069 0.04189 43 4XY 0.18553 0.02845 -0.21205 0.05970 0.06271 44 4XZ -0.11239 0.01640 0.02119 -0.13492 -0.05710 45 4YZ -0.37733 0.05311 -0.18144 -0.13081 0.01923 46 4 C 1S -0.02520 -0.01461 -0.05080 0.00061 -0.01786 47 2S -0.37475 -0.05161 -1.36007 0.30821 -0.07731 48 2PX -0.05369 0.00880 -0.04878 -0.04028 -0.01667 49 2PY -0.08966 0.03683 -0.26532 0.08165 0.01845 50 2PZ 0.00636 0.03271 -0.05693 -0.01844 0.04302 51 3S 0.92627 0.28645 3.36132 -0.33210 0.42547 52 3PX -0.05896 0.22981 -0.14453 -0.10539 -0.00031 53 3PY 0.57328 -0.21304 1.97268 -0.27939 0.26052 54 3PZ -0.38466 0.01480 0.07932 -0.27462 -0.01276 55 4XX -0.05120 0.00701 0.02785 -0.05667 -0.01806 56 4YY 0.01534 -0.01978 0.02879 0.02553 -0.16654 57 4ZZ 0.06296 0.00043 0.22481 -0.06590 0.19185 58 4XY -0.15022 0.02479 0.04534 -0.11434 0.04495 59 4XZ 0.03765 -0.03459 0.07094 0.01857 0.11941 60 4YZ 0.02556 0.00010 -0.02003 -0.01537 0.05946 61 5 C 1S -0.00592 0.01131 -0.03356 0.00078 0.00613 62 2S -0.26035 0.07308 -0.50540 -0.00709 -0.26928 63 2PX 0.02311 0.02235 0.01190 0.00402 -0.01091 64 2PY 0.00800 -0.03016 0.09938 -0.01654 0.04630 65 2PZ 0.08629 -0.00370 0.19664 -0.02247 0.13515 66 3S 0.18452 -0.25046 -0.15609 0.34782 -0.00028 67 3PX 0.04566 -0.14553 0.34439 -0.04142 0.09644 68 3PY -0.07701 0.15873 0.43003 -0.09063 0.02896 69 3PZ -0.23422 0.03391 0.35125 -0.25903 0.00319 70 4XX -0.09198 0.09121 -0.25606 0.02143 0.06743 71 4YY -0.00079 -0.04016 0.15248 -0.02364 0.00977 72 4ZZ 0.15098 -0.04515 0.15468 0.01757 0.00472 73 4XY 0.06417 0.00810 0.02015 -0.01088 -0.00517 74 4XZ -0.02376 -0.05557 0.14272 -0.05769 -0.03974 75 4YZ -0.08447 -0.01270 -0.04079 -0.05353 -0.09447 76 6 C 1S 0.00592 -0.01131 0.03357 -0.00079 0.00613 77 2S 0.26029 -0.07308 0.50541 0.00712 -0.26932 78 2PX -0.02310 -0.02234 -0.01192 -0.00402 -0.01091 79 2PY 0.00801 -0.03016 0.09937 -0.01650 -0.04630 80 2PZ -0.08628 0.00371 -0.19662 0.02242 0.13518 81 3S -0.18442 0.25037 0.15595 -0.34777 -0.00064 82 3PX -0.04567 0.14552 -0.34429 0.04139 0.09649 83 3PY -0.07704 0.15870 0.43010 -0.09068 -0.02893 84 3PZ 0.23414 -0.03387 -0.35106 0.25897 0.00335 85 4XX 0.09194 -0.09119 0.25611 -0.02147 0.06745 86 4YY 0.00079 0.04017 -0.15246 0.02366 0.00974 87 4ZZ -0.15094 0.04512 -0.15473 -0.01756 0.00474 88 4XY 0.06418 0.00808 0.02016 -0.01089 0.00514 89 4XZ 0.02376 0.05556 -0.14278 0.05770 -0.03971 90 4YZ -0.08445 -0.01270 -0.04078 -0.05357 0.09444 91 7 H 1S 0.03270 0.07607 -0.07997 0.04843 0.08556 92 2S -0.14732 0.08508 -0.41567 0.09946 0.05676 93 8 H 1S 0.33632 -0.05018 -0.39317 0.27337 -0.02142 94 2S -0.01505 -0.07696 -0.07890 0.18941 -0.00028 95 9 H 1S -0.33634 0.05017 0.39313 -0.27337 -0.02149 96 2S 0.01504 0.07697 0.07890 -0.18942 -0.00033 97 10 H 1S -0.03263 -0.07611 0.07995 -0.04843 0.08556 98 2S 0.14732 -0.08507 0.41572 -0.09946 0.05670 99 11 H 1S -0.04749 0.08451 -0.14942 -0.00690 -0.03571 100 2S 0.05834 0.05776 -0.00384 0.04981 -0.00683 101 12 H 1S 0.04747 -0.08449 0.14942 0.00691 -0.03570 102 2S -0.05833 -0.05775 0.00376 -0.04979 -0.00686 103 13 C 1S -0.00210 0.01730 -0.04819 -0.00497 0.03523 104 2S -0.31591 -0.27691 -0.86511 0.23704 0.02492 105 2PX -0.08225 -0.05394 -0.10801 -0.02430 -0.21286 106 2PY 0.04995 0.15676 -0.11582 -0.15365 -0.14407 107 2PZ -0.07620 -0.03795 -0.18671 -0.02767 -0.07888 108 3S 0.49811 -0.67668 3.60428 0.15603 -0.72521 109 3PX -0.00200 -0.79788 0.36824 0.77024 -0.38391 110 3PY 0.06831 0.67881 -1.45835 -0.33679 0.20843 111 3PZ 0.48500 -0.09384 1.56800 0.42311 -0.54795 112 4XX 0.04106 -0.38381 0.04992 -0.24762 -0.08913 113 4YY -0.08109 -0.23538 0.13736 0.23372 0.08978 114 4ZZ 0.10193 0.66153 -0.03922 -0.00341 0.04283 115 4XY 0.24100 0.17481 0.00380 -0.43039 0.04997 116 4XZ -0.05378 0.05165 -0.13010 0.07102 -0.38286 117 4YZ -0.27255 0.03684 0.05430 0.38540 0.02211 118 14 C 1S 0.00210 -0.01729 0.04819 0.00496 0.03523 119 2S 0.31589 0.27690 0.86492 -0.23704 0.02487 120 2PX 0.08226 0.05393 0.10802 0.02435 -0.21286 121 2PY 0.04994 0.15676 -0.11587 -0.15366 0.14400 122 2PZ 0.07621 0.03793 0.18669 0.02771 -0.07888 123 3S -0.49810 0.67658 -3.60426 -0.15585 -0.72534 124 3PX 0.00198 0.79793 -0.36824 -0.77027 -0.38407 125 3PY 0.06833 0.67886 -1.45829 -0.33681 -0.20862 126 3PZ -0.48506 0.09381 -1.56785 -0.42308 -0.54804 127 4XX -0.04098 0.38384 -0.05001 0.24763 -0.08906 128 4YY 0.08106 0.23539 -0.13728 -0.23371 0.08966 129 4ZZ -0.10199 -0.66156 0.03930 0.00338 0.04287 130 4XY 0.24099 0.17481 0.00378 -0.43040 -0.05007 131 4XZ 0.05374 -0.05166 0.13014 -0.07095 -0.38290 132 4YZ -0.27257 0.03675 0.05432 0.38543 -0.02210 133 15 H 1S -0.06765 -0.22029 0.12490 0.21398 0.04134 134 2S 0.04542 -0.13841 0.45790 0.20330 -0.21078 135 16 H 1S 0.06769 0.22037 -0.12494 -0.21403 0.04131 136 2S -0.04547 0.13838 -0.45781 -0.20330 -0.21085 137 17 H 1S -0.45615 0.09785 -0.08249 -0.31371 0.00651 138 2S 0.06292 -0.04391 0.06265 -0.05509 -0.01005 139 18 H 1S 0.45615 -0.09784 0.08252 0.31370 0.00655 140 2S -0.06295 0.04394 -0.06268 0.05506 -0.01006 141 19 C 1S 0.00000 0.00000 0.00001 -0.00001 0.06994 142 2S 0.00001 0.00001 -0.00001 0.00002 -0.52138 143 2PX -0.00001 0.00001 0.00003 -0.00004 0.55422 144 2PY -0.03669 0.03959 -0.07813 -0.03369 -0.00001 145 2PZ 0.00000 0.00000 0.00001 -0.00001 0.23198 146 3S 0.00003 -0.00008 -0.00016 0.00016 -2.02855 147 3PX 0.00001 0.00003 0.00002 -0.00006 0.79006 148 3PY -0.01468 0.01468 -0.18194 -0.15527 -0.00003 149 3PZ 0.00001 0.00001 0.00008 -0.00002 0.12687 150 4XX -0.00006 -0.00001 0.00005 0.00001 -0.23316 151 4YY 0.00001 -0.00001 -0.00003 -0.00001 0.04855 152 4ZZ 0.00004 0.00002 -0.00002 -0.00001 0.36100 153 4XY -0.08025 -0.03117 0.23870 0.26940 0.00001 154 4XZ 0.00005 0.00000 -0.00008 0.00003 -0.43943 155 4YZ 0.14742 0.03212 -0.17249 -0.22916 0.00000 156 20 O 1S 0.00431 -0.00646 0.00306 -0.00865 -0.05992 157 2S -0.05256 -0.12617 0.01309 0.09594 -0.88798 158 2PX 0.00546 -0.01810 0.02178 -0.00403 -0.02162 159 2PY 0.04879 0.04543 0.02112 -0.04001 0.08839 160 2PZ 0.00590 0.07362 0.00276 -0.02447 -0.01893 161 3S -0.14232 0.46409 -0.69156 -0.28340 2.91879 162 3PX 0.07756 0.05991 0.31777 0.14797 -0.12662 163 3PY -0.11273 -0.20602 -0.01321 0.04850 -1.22959 164 3PZ -0.02323 -0.34442 0.10231 0.12661 -0.15607 165 4XX 0.08673 -0.43078 -0.12650 -0.25007 -0.20938 166 4YY 0.04341 0.03482 0.15332 0.01669 0.38889 167 4ZZ -0.11140 0.32993 0.01645 0.21024 -0.45722 168 4XY 0.01618 0.01555 0.06775 -0.04708 -0.07625 169 4XZ 0.03108 0.14790 0.32952 0.17600 0.29704 170 4YZ 0.16189 0.30277 -0.06284 -0.16871 0.11669 171 21 O 1S -0.00431 0.00645 -0.00307 0.00866 -0.05992 172 2S 0.05257 0.12612 -0.01313 -0.09582 -0.88799 173 2PX -0.00545 0.01811 -0.02180 0.00403 -0.02161 174 2PY 0.04879 0.04543 0.02112 -0.04000 -0.08841 175 2PZ -0.00590 -0.07362 -0.00274 0.02447 -0.01892 176 3S 0.14232 -0.46393 0.69169 0.28300 2.91882 177 3PX -0.07762 -0.05993 -0.31765 -0.14795 -0.12664 178 3PY -0.11275 -0.20597 -0.01316 0.04833 1.22960 179 3PZ 0.02325 0.34443 -0.10238 -0.12657 -0.15616 180 4XX -0.08670 0.43078 0.12645 0.25009 -0.20936 181 4YY -0.04338 -0.03480 -0.15331 -0.01674 0.38888 182 4ZZ 0.11134 -0.32996 -0.01643 -0.21016 -0.45723 183 4XY 0.01612 0.01553 0.06783 -0.04712 0.07624 184 4XZ -0.03109 -0.14788 -0.32949 -0.17606 0.29700 185 4YZ 0.16198 0.30277 -0.06291 -0.16868 -0.11678 186 22 H 1S 0.00003 0.00001 -0.00002 0.00001 -0.05123 187 2S -0.00002 0.00000 0.00005 -0.00002 0.09244 188 23 H 1S -0.00004 0.00000 0.00003 -0.00001 0.09859 189 2S 0.00001 0.00001 -0.00003 -0.00001 0.16894 166 167 168 169 170 V V V V V Eigenvalues -- 2.63366 2.64874 2.67413 2.69191 2.70150 1 1 C 1S -0.05412 0.05194 0.02389 0.00079 0.03840 2 2S 0.04559 0.62904 0.08549 -0.04809 0.13386 3 2PX 0.00929 -0.04061 -0.03454 -0.13813 0.04853 4 2PY -0.15267 -0.03794 0.05985 0.07923 0.04817 5 2PZ 0.18908 -0.17890 -0.15321 -0.29828 0.10062 6 3S 1.38315 -3.38454 -1.14322 -0.30758 -0.96832 7 3PX -0.05250 0.08682 0.27466 -0.47238 0.25839 8 3PY -0.60148 1.77699 0.46327 0.09699 0.30462 9 3PZ 0.30089 -0.49042 -0.16002 -0.94195 0.14661 10 4XX -0.18374 0.23220 0.17961 0.30642 -0.17246 11 4YY -0.40604 -0.20135 -0.06936 -0.24833 0.04796 12 4ZZ 0.51735 -0.11914 -0.19356 -0.12394 0.13624 13 4XY -0.06506 -0.01227 -0.20379 0.24681 -0.02775 14 4XZ 0.49755 -0.14838 0.13567 0.23652 -0.36029 15 4YZ -0.21674 0.23654 0.02090 0.64360 -0.00375 16 2 C 1S 0.02389 -0.03326 0.04115 0.03998 -0.00894 17 2S -0.03250 -0.11051 -0.09421 -0.08823 0.10500 18 2PX -0.09885 0.07557 0.02230 -0.13929 0.11309 19 2PY -0.10498 -0.03635 0.20042 -0.05909 0.08074 20 2PZ -0.10331 0.06903 0.00123 -0.13511 0.07842 21 3S -0.42191 1.90136 -0.33781 -0.74446 0.19094 22 3PX -0.21703 0.22252 0.09224 -0.26655 0.00222 23 3PY 0.01059 -0.55288 0.58819 -0.23366 0.51690 24 3PZ -0.14165 0.36545 0.32604 -0.26541 0.41863 25 4XX -0.03606 0.00315 0.40777 -0.04997 0.02413 26 4YY -0.03368 0.12030 -0.64058 0.13726 -0.21806 27 4ZZ 0.14042 -0.16694 0.38157 -0.00623 0.12906 28 4XY -0.17693 -0.07104 -0.09524 -0.16367 0.20606 29 4XZ -0.16106 -0.00152 0.01989 -0.31307 0.22960 30 4YZ -0.12559 -0.05688 -0.16663 -0.19246 0.27278 31 3 C 1S 0.02390 0.03326 -0.04118 0.03995 0.00894 32 2S -0.03242 0.11054 0.09428 -0.08820 -0.10497 33 2PX -0.09882 -0.07556 -0.02221 -0.13931 -0.11308 34 2PY 0.10497 -0.03634 0.20038 0.05925 0.08076 35 2PZ -0.10330 -0.06904 -0.00111 -0.13512 -0.07842 36 3S -0.42221 -1.90145 0.33831 -0.74406 -0.19098 37 3PX -0.21717 -0.22251 -0.09209 -0.26657 -0.00226 38 3PY -0.01079 -0.55283 0.58806 0.23422 0.51694 39 3PZ -0.14157 -0.36556 -0.32578 -0.26563 -0.41856 40 4XX -0.03599 -0.00313 -0.40772 -0.05022 -0.02413 41 4YY -0.03375 -0.12028 0.64051 0.13772 0.21800 42 4ZZ 0.14042 0.16689 -0.38161 -0.00653 -0.12902 43 4XY 0.17688 -0.07103 -0.09542 0.16364 0.20608 44 4XZ -0.16104 0.00149 -0.01968 -0.31309 -0.22959 45 4YZ 0.12553 -0.05693 -0.16661 0.19238 0.27282 46 4 C 1S -0.05412 -0.05194 -0.02388 0.00078 -0.03841 47 2S 0.04564 -0.62908 -0.08545 -0.04814 -0.13383 48 2PX 0.00930 0.04060 0.03463 -0.13810 -0.04851 49 2PY 0.15265 -0.03797 0.05989 -0.07916 0.04821 50 2PZ 0.18913 0.17887 0.15342 -0.29819 -0.10056 51 3S 1.38323 3.38455 1.14340 -0.30686 0.96854 52 3PX -0.05253 -0.08688 -0.27436 -0.47258 -0.25837 53 3PY 0.60156 1.77693 0.46333 -0.09665 0.30470 54 3PZ 0.30098 0.49046 0.16066 -0.94190 -0.14654 55 4XX -0.18384 -0.23218 -0.17981 0.30631 0.17236 56 4YY -0.40604 0.20136 0.06956 -0.24821 -0.04801 57 4ZZ 0.51743 0.11912 0.19361 -0.12390 -0.13611 58 4XY 0.06499 -0.01232 -0.20361 -0.24695 -0.02775 59 4XZ 0.49748 0.14834 -0.13585 0.23645 0.36037 60 4YZ 0.21668 0.23649 0.02133 -0.64360 -0.00367 61 5 C 1S 0.03415 0.09823 0.01674 -0.02484 -0.03180 62 2S 0.01183 0.30060 0.03264 0.09099 0.02869 63 2PX 0.05894 0.02227 0.02894 -0.07516 -0.00744 64 2PY 0.28017 -0.22316 0.07161 -0.04759 0.26005 65 2PZ 0.31079 0.14277 0.04413 -0.24032 0.02425 66 3S -0.97765 -5.02736 -0.68594 1.02064 0.62071 67 3PX 0.11734 0.58151 0.31125 -0.10558 0.14306 68 3PY 0.03666 -1.51041 0.19790 -0.40668 0.46501 69 3PZ 0.54192 1.79908 0.53090 -0.46965 0.12985 70 4XX 0.27196 0.60336 0.01113 -0.11516 -0.16676 71 4YY -0.12348 -0.52887 0.12869 -0.21162 0.48023 72 4ZZ -0.17621 -0.09109 -0.07288 0.44483 -0.32369 73 4XY -0.06320 0.11792 -0.26700 0.07466 0.30675 74 4XZ 0.01304 -0.27536 -0.31300 0.26510 0.09540 75 4YZ -0.38471 0.21211 -0.24051 0.16963 0.00798 76 6 C 1S 0.03413 -0.09823 -0.01673 -0.02485 0.03181 77 2S 0.01178 -0.30058 -0.03265 0.09098 -0.02869 78 2PX 0.05894 -0.02228 -0.02889 -0.07519 0.00746 79 2PY -0.28027 -0.22312 0.07158 0.04769 0.26000 80 2PZ 0.31077 -0.14283 -0.04398 -0.24035 -0.02416 81 3S -0.97693 5.02746 0.68526 1.02088 -0.62088 82 3PX 0.11729 -0.58152 -0.31117 -0.10580 -0.14304 83 3PY -0.03704 -1.51024 0.19769 0.40693 0.46499 84 3PZ 0.54175 -1.79921 -0.53054 -0.46993 -0.12972 85 4XX 0.27185 -0.60337 -0.01105 -0.11513 0.16681 86 4YY -0.12338 0.52885 -0.12852 -0.21174 -0.48025 87 4ZZ -0.17621 0.09113 0.07252 0.44488 0.32364 88 4XY 0.06313 0.11789 -0.26698 -0.07484 0.30678 89 4XZ 0.01311 0.27536 0.31280 0.26530 -0.09540 90 4YZ 0.38474 0.21209 -0.24041 -0.16987 0.00799 91 7 H 1S 0.21213 0.07816 0.05448 0.12659 -0.00997 92 2S 0.01091 -0.32949 -0.18025 -0.07060 -0.05773 93 8 H 1S -0.04856 -0.11853 -0.13748 -0.01480 0.01274 94 2S -0.02617 -0.00986 0.01617 0.00722 -0.16677 95 9 H 1S -0.04858 0.11853 0.13749 -0.01472 -0.01275 96 2S -0.02624 0.00986 -0.01618 0.00722 0.16676 97 10 H 1S 0.21212 -0.07818 -0.05458 0.12655 0.00998 98 2S 0.01093 0.32949 0.18031 -0.07049 0.05772 99 11 H 1S -0.10216 0.23669 -0.04222 -0.12054 0.05003 100 2S -0.06381 -0.54337 -0.05483 0.11277 -0.04446 101 12 H 1S -0.10217 -0.23667 0.04230 -0.12051 -0.05004 102 2S -0.06375 0.54337 0.05473 0.11280 0.04445 103 13 C 1S -0.00057 -0.02801 -0.03238 -0.00367 -0.03663 104 2S -0.09760 -0.06954 0.02614 0.00389 -0.13755 105 2PX 0.07306 -0.06513 0.05219 0.04975 -0.04109 106 2PY 0.01540 -0.16761 -0.13826 0.02808 -0.24578 107 2PZ -0.02379 -0.00983 0.04916 0.04011 -0.03657 108 3S 0.17652 0.88795 1.13230 0.11575 1.35605 109 3PX 0.05871 -0.31584 0.02477 0.06623 -0.21491 110 3PY -0.01167 -0.39856 -0.47803 0.00530 -0.74067 111 3PZ 0.14028 -0.01796 0.06069 0.04145 0.13374 112 4XX 0.00111 -0.15805 -0.14298 0.01813 -0.28346 113 4YY 0.00514 0.30347 0.26167 -0.00716 0.47784 114 4ZZ 0.04350 -0.14350 -0.14218 0.01135 -0.14486 115 4XY -0.04985 -0.00762 0.01440 0.04385 0.04210 116 4XZ 0.12478 -0.13195 0.07354 0.05763 -0.03475 117 4YZ -0.03501 -0.07100 -0.13441 0.03419 -0.16969 118 14 C 1S -0.00058 0.02801 0.03238 -0.00365 0.03663 119 2S -0.09773 0.06954 -0.02615 0.00389 0.13751 120 2PX 0.07308 0.06513 -0.05220 0.04970 0.04107 121 2PY -0.01537 -0.16760 -0.13826 -0.02818 -0.24578 122 2PZ -0.02380 0.00984 -0.04918 0.04008 0.03655 123 3S 0.17708 -0.88796 -1.13230 0.11479 -1.35604 124 3PX 0.05863 0.31580 -0.02481 0.06621 0.21492 125 3PY 0.01186 -0.39860 -0.47803 -0.00574 -0.74064 126 3PZ 0.14041 0.01794 -0.06063 0.04139 -0.13364 127 4XX 0.00108 0.15804 0.14297 0.01823 0.28346 128 4YY 0.00519 -0.30347 -0.26168 -0.00737 -0.47785 129 4ZZ 0.04350 0.14351 0.14219 0.01148 0.14487 130 4XY 0.04982 -0.00764 0.01442 -0.04381 0.04212 131 4XZ 0.12479 0.13193 -0.07355 0.05757 0.03476 132 4YZ 0.03506 -0.07097 -0.13436 -0.03430 -0.16963 133 15 H 1S -0.07152 -0.06441 -0.11105 0.00684 -0.13247 134 2S 0.09423 -0.03089 0.02662 -0.02252 0.14491 135 16 H 1S -0.07156 0.06441 0.11103 0.00692 0.13245 136 2S 0.09428 0.03085 -0.02657 -0.02256 -0.14486 137 17 H 1S -0.06014 -0.00897 -0.10627 -0.05586 0.09912 138 2S 0.05515 -0.06569 0.07645 -0.01117 -0.02801 139 18 H 1S -0.06008 0.00900 0.10632 -0.05579 -0.09911 140 2S 0.05517 0.06567 -0.07644 -0.01121 0.02802 141 19 C 1S -0.01816 0.00000 0.00000 0.00097 0.00000 142 2S 0.09368 -0.00001 0.00001 0.00620 0.00003 143 2PX -0.13578 0.00002 -0.00001 0.00720 -0.00003 144 2PY 0.00000 -0.20442 0.03162 0.00001 -0.25252 145 2PZ -0.06351 0.00002 -0.00001 0.00815 0.00000 146 3S 0.55726 -0.00011 0.00005 0.01175 0.00009 147 3PX -0.27133 0.00005 -0.00004 0.05002 -0.00005 148 3PY 0.00001 -0.27745 -0.03406 -0.00001 -0.31169 149 3PZ -0.05910 -0.00001 0.00000 -0.00061 0.00001 150 4XX 0.13473 -0.00001 0.00002 -0.04553 0.00004 151 4YY -0.07091 0.00001 -0.00001 0.02720 -0.00002 152 4ZZ -0.08713 0.00000 -0.00001 -0.00995 -0.00002 153 4XY 0.00000 0.24096 -0.02563 -0.00001 0.30113 154 4XZ 0.13247 -0.00002 0.00002 -0.02871 0.00001 155 4YZ -0.00001 0.18629 0.04129 0.00002 0.17890 156 20 O 1S 0.01344 -0.02873 -0.00078 0.00858 -0.01842 157 2S 0.22260 -0.12056 0.13251 0.02272 -0.17872 158 2PX 0.00284 -0.04677 -0.03851 0.01589 -0.03128 159 2PY -0.02112 -0.02674 -0.01906 -0.00301 -0.01289 160 2PZ -0.00241 0.00458 -0.01575 0.00279 -0.01093 161 3S -0.73524 0.60947 -0.29390 -0.16290 0.56046 162 3PX 0.03779 0.14284 0.14033 0.05260 0.18023 163 3PY 0.31327 -0.21052 0.11294 0.03581 -0.24513 164 3PZ 0.03275 -0.08061 0.06896 0.06912 -0.02524 165 4XX 0.07714 -0.03774 -0.00156 -0.03441 -0.04858 166 4YY -0.15850 0.09919 -0.00943 0.07958 0.15067 167 4ZZ 0.14247 -0.17453 0.00741 -0.00107 -0.11927 168 4XY 0.00326 -0.10309 -0.03279 -0.04742 -0.12660 169 4XZ -0.02796 0.10527 -0.07222 -0.08321 0.09637 170 4YZ -0.02018 0.05593 0.00450 -0.02040 0.04121 171 21 O 1S 0.01345 0.02873 0.00077 0.00858 0.01842 172 2S 0.22261 0.12049 -0.13246 0.02263 0.17880 173 2PX 0.00284 0.04677 0.03850 0.01591 0.03128 174 2PY 0.02112 -0.02675 -0.01906 0.00300 -0.01287 175 2PZ -0.00241 -0.00459 0.01576 0.00281 0.01093 176 3S -0.73532 -0.60925 0.29382 -0.16267 -0.56066 177 3PX 0.03784 -0.14284 -0.14032 0.05250 -0.18025 178 3PY -0.31328 -0.21041 0.11289 -0.03573 -0.24524 179 3PZ 0.03278 0.08066 -0.06900 0.06906 0.02523 180 4XX 0.07714 0.03771 0.00157 -0.03442 0.04863 181 4YY -0.15848 -0.09914 0.00937 0.07958 -0.15076 182 4ZZ 0.14248 0.17451 -0.00738 -0.00108 0.11930 183 4XY -0.00326 -0.10309 -0.03281 0.04740 -0.12662 184 4XZ -0.02796 -0.10527 0.07225 -0.08314 -0.09633 185 4YZ 0.02019 0.05595 0.00449 0.02040 0.04122 186 22 H 1S -0.00397 0.00000 0.00000 0.00059 0.00000 187 2S 0.00095 -0.00001 0.00001 -0.03053 0.00001 188 23 H 1S -0.02428 0.00001 0.00000 0.00773 -0.00001 189 2S -0.03196 0.00002 0.00000 -0.01805 0.00000 171 172 173 174 175 V V V V V Eigenvalues -- 2.75475 2.76761 2.80346 2.88869 2.89673 1 1 C 1S 0.06146 -0.00198 0.03631 0.00855 -0.00697 2 2S 0.71519 -0.01996 0.69340 0.23832 -0.03863 3 2PX 0.09117 -0.01403 0.01621 -0.00756 -0.00012 4 2PY 0.00832 0.02064 -0.09559 -0.01190 0.01433 5 2PZ -0.07773 -0.05720 0.03391 -0.06633 -0.02088 6 3S -3.71334 -0.05281 -1.82132 -0.73207 0.16763 7 3PX 0.30049 -0.05132 -0.25787 -0.09330 -0.08905 8 3PY 1.68725 0.06053 0.93171 0.35412 -0.08108 9 3PZ -0.04720 -0.21163 -0.13359 -0.13952 -0.23512 10 4XX 0.04665 0.05622 -0.13149 -0.00852 0.02638 11 4YY -0.18338 -0.01419 -0.00446 -0.03836 -0.02699 12 4ZZ -0.07055 -0.06620 -0.01636 -0.06541 -0.01398 13 4XY -0.15334 0.04110 0.13480 0.04455 0.03967 14 4XZ -0.37451 -0.02769 -0.04916 -0.01285 0.01006 15 4YZ 0.12636 0.08847 0.02986 0.09301 0.06201 16 2 C 1S -0.04109 0.00379 -0.02651 -0.00786 0.00898 17 2S -0.30573 0.06467 -0.18174 -0.03286 0.08221 18 2PX 0.09190 0.00983 0.04025 0.02266 0.00197 19 2PY 0.10026 -0.00969 -0.03300 -0.01454 -0.02568 20 2PZ 0.12913 -0.00318 0.02933 0.00376 -0.01685 21 3S 2.31041 -0.15545 1.41817 0.41447 -0.29715 22 3PX 0.86234 -0.11167 0.16060 -0.05302 -0.17919 23 3PY -0.06832 -0.03094 -0.48404 -0.12854 -0.02543 24 3PZ 0.59068 -0.04357 0.19840 0.06219 -0.06537 25 4XX 0.10763 -0.00542 -0.06036 -0.00159 -0.02325 26 4YY -0.28583 0.01121 0.13278 0.03259 0.01674 27 4ZZ 0.18441 -0.02995 -0.05841 -0.04678 -0.00439 28 4XY 0.05991 -0.02086 0.00152 -0.00807 -0.02346 29 4XZ 0.23452 -0.03195 -0.01070 -0.03182 -0.03960 30 4YZ 0.06916 -0.00251 -0.01761 -0.01265 -0.00450 31 3 C 1S 0.04109 0.00381 0.02651 0.00786 0.00898 32 2S 0.30568 0.06487 0.18176 0.03294 0.08222 33 2PX -0.09191 0.00979 -0.04025 -0.02266 0.00199 34 2PY 0.10026 0.00975 -0.03299 -0.01451 0.02571 35 2PZ -0.12911 -0.00325 -0.02934 -0.00378 -0.01685 36 3S -2.31024 -0.15685 -1.41820 -0.41476 -0.29708 37 3PX -0.86221 -0.11226 -0.16058 0.05286 -0.17940 38 3PY -0.06833 0.03084 -0.48404 -0.12851 0.02551 39 3PZ -0.59071 -0.04391 -0.19850 -0.06227 -0.06540 40 4XX -0.10760 -0.00547 0.06037 0.00157 -0.02326 41 4YY 0.28581 0.01137 -0.13277 -0.03257 0.01680 42 4ZZ -0.18439 -0.03007 0.05839 0.04678 -0.00446 43 4XY 0.05990 0.02089 0.00154 -0.00805 0.02346 44 4XZ -0.23447 -0.03208 0.01069 0.03178 -0.03965 45 4YZ 0.06921 0.00253 -0.01764 -0.01266 0.00450 46 4 C 1S -0.06146 -0.00202 -0.03631 -0.00856 -0.00697 47 2S -0.71519 -0.02038 -0.69339 -0.23835 -0.03849 48 2PX -0.09116 -0.01408 -0.01620 0.00756 -0.00014 49 2PY 0.00832 -0.02063 -0.09558 -0.01192 -0.01433 50 2PZ 0.07777 -0.05715 -0.03392 0.06631 -0.02093 51 3S 3.71341 -0.05057 1.82138 0.73221 0.16733 52 3PX -0.30039 -0.05146 0.25783 0.09320 -0.08919 53 3PY 1.68731 -0.05950 0.93178 0.35418 0.08097 54 3PZ 0.04750 -0.21159 0.13371 0.13931 -0.23530 55 4XX -0.04669 0.05619 0.13147 0.00855 0.02636 56 4YY 0.18333 -0.01406 0.00445 0.03832 -0.02698 57 4ZZ 0.07064 -0.06617 0.01639 0.06541 -0.01404 58 4XY -0.15331 -0.04120 0.13480 0.04451 -0.03974 59 4XZ 0.37450 -0.02748 0.04919 0.01286 0.01006 60 4YZ 0.12643 -0.08839 0.02988 0.09295 -0.06211 61 5 C 1S 0.04009 -0.00681 -0.00407 0.00282 -0.00578 62 2S 0.23156 -0.07695 -0.23611 -0.02881 0.00811 63 2PX 0.01061 -0.01543 -0.00219 0.01023 0.00754 64 2PY 0.10307 -0.04743 -0.00634 0.06861 -0.00457 65 2PZ 0.13184 -0.04093 0.08861 0.06094 -0.01934 66 3S -2.98642 0.29051 -0.54904 -0.35833 0.15301 67 3PX 0.51850 -0.01613 0.20607 0.09562 -0.01427 68 3PY -0.56404 -0.02867 0.05735 0.11435 -0.07307 69 3PZ 1.49717 -0.16188 0.28927 0.30976 -0.06311 70 4XX 0.19139 -0.03652 0.04930 0.01633 -0.01638 71 4YY 0.14193 0.00681 -0.04348 0.10196 -0.02375 72 4ZZ -0.31697 0.07765 0.04163 -0.10144 0.03008 73 4XY 0.17782 0.01891 0.14243 0.00252 0.00837 74 4XZ -0.08877 0.00775 0.02215 -0.02962 -0.00269 75 4YZ 0.04737 0.05937 0.03037 -0.04498 0.02829 76 6 C 1S -0.04009 -0.00683 0.00407 -0.00283 -0.00578 77 2S -0.23152 -0.07710 0.23606 0.02881 0.00805 78 2PX -0.01061 -0.01544 0.00219 -0.01023 0.00755 79 2PY 0.10304 0.04747 -0.00634 0.06862 0.00450 80 2PZ -0.13180 -0.04100 -0.08860 -0.06096 -0.01929 81 3S 2.98619 0.29240 0.54905 0.35850 0.15301 82 3PX -0.51848 -0.01644 -0.20603 -0.09563 -0.01424 83 3PY -0.56394 0.02831 0.05737 0.11445 0.07284 84 3PZ -1.49706 -0.16279 -0.28926 -0.30982 -0.06296 85 4XX -0.19134 -0.03665 -0.04929 -0.01634 -0.01638 86 4YY -0.14194 0.00677 0.04348 -0.10198 -0.02364 87 4ZZ 0.31692 0.07781 -0.04163 0.10147 0.02999 88 4XY 0.17782 -0.01882 0.14244 0.00251 -0.00837 89 4XZ 0.08879 0.00781 -0.02218 0.02962 -0.00270 90 4YZ 0.04738 -0.05935 0.03039 -0.04503 -0.02823 91 7 H 1S 0.12094 -0.01519 -0.00922 0.01747 0.00369 92 2S -0.40323 -0.00167 -0.13124 -0.08970 0.03046 93 8 H 1S -0.04774 -0.00820 -0.04934 -0.04262 -0.00119 94 2S 0.04718 -0.02365 -0.06048 -0.05315 -0.03991 95 9 H 1S 0.04775 -0.00819 0.04933 0.04262 -0.00123 96 2S -0.04715 -0.02372 0.06049 0.05311 -0.04000 97 10 H 1S -0.12091 -0.01527 0.00924 -0.01746 0.00369 98 2S 0.40323 -0.00142 0.13126 0.08973 0.03044 99 11 H 1S 0.10433 0.00503 0.00491 0.00118 -0.00085 100 2S -0.36897 0.02745 -0.07087 -0.05301 0.00966 101 12 H 1S -0.10434 0.00497 -0.00491 -0.00118 -0.00085 102 2S 0.36893 0.02767 0.07085 0.05302 0.00965 103 13 C 1S 0.01732 0.02571 -0.10055 -0.00372 0.02889 104 2S -0.00463 -0.06336 -0.63353 -0.20428 -0.20204 105 2PX -0.02879 -0.22957 0.24534 0.13262 -0.32600 106 2PY 0.27660 -0.17635 -0.24860 0.23396 -0.09482 107 2PZ 0.02604 -0.18636 0.01824 0.07553 -0.23189 108 3S -0.62391 -0.64803 5.69039 0.65183 -0.96189 109 3PX 0.14742 -0.23307 0.84042 0.12280 -0.41101 110 3PY 0.65892 -0.15139 -2.19829 -0.18074 -0.30214 111 3PZ 0.16971 -0.24481 1.97502 0.39321 -0.33860 112 4XX 0.38241 0.02201 -0.14757 0.16399 -0.23951 113 4YY -0.60721 -0.04227 0.44201 -0.44578 0.21222 114 4ZZ 0.10276 0.01681 -0.14844 0.30435 -0.04884 115 4XY -0.04837 -0.21674 -0.03094 -0.44369 -0.14545 116 4XZ -0.09791 -0.22497 0.35914 0.19020 -0.38417 117 4YZ 0.21458 -0.23307 -0.20360 -0.54166 -0.09523 118 14 C 1S -0.01733 0.02570 0.10055 0.00374 0.02889 119 2S 0.00466 -0.06334 0.63349 0.20408 -0.20221 120 2PX 0.02897 -0.22955 -0.24534 -0.13290 -0.32585 121 2PY 0.27650 0.17650 -0.24863 0.23403 0.09463 122 2PZ -0.02594 -0.18637 -0.01822 -0.07575 -0.23182 123 3S 0.62428 -0.64778 -5.69039 -0.65267 -0.96117 124 3PX -0.14728 -0.23325 -0.84041 -0.12314 -0.41091 125 3PY 0.65881 0.15176 -2.19827 -0.18047 0.30237 126 3PZ -0.16964 -0.24502 -1.97485 -0.39347 -0.33826 127 4XX -0.38242 0.02177 0.14754 -0.16422 -0.23939 128 4YY 0.60725 -0.04189 -0.44199 0.44594 0.21190 129 4ZZ -0.10276 0.01675 0.14847 -0.30434 -0.04859 130 4XY -0.04849 0.21670 -0.03099 -0.44354 0.14580 131 4XZ 0.09804 -0.22493 -0.35910 -0.19050 -0.38399 132 4YZ 0.21439 0.23322 -0.20354 -0.54161 0.09570 133 15 H 1S 0.19025 -0.04257 -0.15248 -0.32092 0.04720 134 2S -0.17924 0.04738 0.67154 0.26505 0.01355 135 16 H 1S -0.19022 -0.04271 0.15245 0.32094 0.04690 136 2S 0.17918 0.04747 -0.67145 -0.26501 0.01380 137 17 H 1S -0.15924 0.03395 -0.04607 0.00626 0.03491 138 2S -0.02308 -0.04114 -0.01943 -0.03655 -0.02675 139 18 H 1S 0.15922 0.03407 0.04608 -0.00623 0.03495 140 2S 0.02308 -0.04115 0.01939 0.03652 -0.02681 141 19 C 1S 0.00000 0.02963 0.00000 -0.00003 -0.07565 142 2S -0.00002 -0.04873 0.00003 0.00012 0.24781 143 2PX 0.00001 0.10809 -0.00001 -0.00018 -0.41021 144 2PY 0.32335 0.00012 0.68799 -0.28796 0.00015 145 2PZ 0.00000 0.03158 -0.00003 -0.00005 -0.13372 146 3S 0.00008 -0.80420 -0.00002 0.00089 2.09082 147 3PX 0.00005 0.01689 0.00001 -0.00021 -0.48069 148 3PY 0.36167 0.00012 0.41776 -0.31169 0.00016 149 3PZ 0.00000 -0.00430 0.00002 -0.00005 -0.13882 150 4XX -0.00016 0.49018 -0.00001 -0.00005 -0.14643 151 4YY 0.00019 -0.73189 0.00000 0.00023 0.57312 152 4ZZ -0.00005 0.30946 0.00000 -0.00020 -0.45020 153 4XY -0.37871 -0.00014 -0.64639 0.27628 -0.00013 154 4XZ -0.00003 0.07898 0.00001 0.00001 0.03942 155 4YZ -0.21393 -0.00004 -0.24215 -0.02123 -0.00004 156 20 O 1S 0.01468 -0.04985 0.04006 -0.02617 0.00110 157 2S 0.26083 -0.36207 0.94369 0.06553 -0.02146 158 2PX 0.01765 0.00626 -0.05332 -0.03047 0.04153 159 2PY 0.02372 -0.07158 -0.04092 -0.03661 -0.04495 160 2PZ 0.01769 -0.00742 -0.00702 -0.02098 0.02912 161 3S -0.82429 1.47183 -3.20301 0.03591 0.05330 162 3PX -0.14420 -0.21243 0.49544 0.33308 -1.16844 163 3PY 0.28293 -0.22298 1.09304 0.06629 0.40317 164 3PZ -0.00194 -0.21679 0.26995 0.14360 -0.74072 165 4XX 0.04761 0.43924 -0.08280 -0.00734 0.13002 166 4YY -0.17846 -0.49120 -0.28932 -0.16285 -0.29247 167 4ZZ 0.09569 -0.15897 0.39863 -0.01195 0.23139 168 4XY 0.21364 -0.17137 0.17560 -0.45684 0.72897 169 4XZ -0.04540 0.50876 -0.22187 0.15618 0.27745 170 4YZ -0.02063 -0.04622 0.02979 -0.26795 0.42529 171 21 O 1S -0.01465 -0.04986 -0.04006 0.02617 0.00108 172 2S -0.26071 -0.36228 -0.94366 -0.06554 -0.02142 173 2PX -0.01766 0.00625 0.05331 0.03050 0.04151 174 2PY 0.02367 0.07159 -0.04092 -0.03657 0.04498 175 2PZ -0.01769 -0.00743 0.00703 0.02100 0.02911 176 3S 0.82367 1.47249 3.20290 -0.03587 0.05335 177 3PX 0.14439 -0.21235 -0.49539 -0.33408 -1.16808 178 3PY 0.28292 0.22319 1.09299 0.06592 -0.40322 179 3PZ 0.00210 -0.21681 -0.27001 -0.14424 -0.74054 180 4XX -0.04789 0.43921 0.08279 0.00745 0.12998 181 4YY 0.17881 -0.49108 0.28931 0.16255 -0.29259 182 4ZZ -0.09563 -0.15904 -0.39862 0.01219 0.23140 183 4XY 0.21360 0.17153 0.17561 -0.45746 -0.72853 184 4XZ 0.04508 0.50879 0.22184 -0.15591 0.27759 185 4YZ -0.02064 0.04622 0.02974 -0.26831 -0.42502 186 22 H 1S 0.00003 -0.09588 0.00000 -0.00003 -0.05683 187 2S -0.00005 0.19039 0.00001 -0.00005 -0.12894 188 23 H 1S 0.00002 -0.06419 0.00000 0.00001 0.01019 189 2S -0.00004 0.18122 -0.00002 -0.00007 -0.17270 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13758 4.01190 4.12431 1 1 C 1S 0.00654 -0.05216 0.02002 0.02128 0.00029 2 2S -0.09689 -0.35656 -0.32908 -0.35004 -0.48754 3 2PX -0.12178 -0.00971 -0.02300 0.00071 -0.00826 4 2PY 0.12838 -0.00609 0.09202 0.01534 0.00345 5 2PZ -0.31020 0.10881 -0.17181 0.01094 0.03415 6 3S -0.71215 2.19424 -0.31022 0.34433 1.33319 7 3PX -0.58032 -0.09689 0.21516 -0.02627 0.03067 8 3PY 0.20486 -1.00322 0.07082 -0.22755 -0.79769 9 3PZ -1.32166 -0.06926 -0.12076 -0.14608 -0.02985 10 4XX 0.20198 0.04286 0.10827 0.15652 0.15438 11 4YY -0.06417 -0.29960 0.37302 0.12153 0.12477 12 4ZZ -0.21660 0.32961 -0.32759 0.15161 0.17943 13 4XY 0.24070 -0.02022 -0.00167 0.00232 -0.00903 14 4XZ 0.06492 0.27512 -0.27217 0.01693 0.08270 15 4YZ 0.56787 0.01052 0.00973 0.02037 -0.01426 16 2 C 1S 0.00079 0.04248 -0.01456 -0.00349 -0.01428 17 2S -0.02984 0.23132 0.15396 0.15361 0.53189 18 2PX -0.07580 -0.06209 0.06464 -0.01318 0.00693 19 2PY -0.12477 -0.03607 0.03847 -0.02595 0.00332 20 2PZ -0.08794 -0.08299 0.04296 -0.02070 -0.05049 21 3S -0.15503 -1.84666 0.02460 -0.26558 -1.18490 22 3PX -0.49727 -0.57163 -0.12185 -0.15411 -0.62709 23 3PY -0.75719 0.29836 0.13972 -0.01251 0.38958 24 3PZ -0.25189 -0.29487 0.04159 -0.08371 -0.13366 25 4XX -0.18938 -0.02245 0.00559 -0.07040 -0.17227 26 4YY 0.36487 -0.03020 0.00687 -0.03278 -0.20911 27 4ZZ -0.18379 0.05668 -0.13571 -0.05667 -0.19006 28 4XY -0.07611 -0.15461 0.18475 -0.01805 -0.00115 29 4XZ -0.22096 -0.11102 0.06736 -0.04177 -0.05872 30 4YZ -0.09468 -0.12365 0.17073 -0.00163 -0.00195 31 3 C 1S -0.00078 -0.04249 0.01456 -0.00349 0.01380 32 2S 0.02984 -0.23131 -0.15394 0.15358 -0.52887 33 2PX 0.07580 0.06209 -0.06463 -0.01317 -0.00692 34 2PY -0.12477 -0.03607 0.03848 0.02595 0.00339 35 2PZ 0.08793 0.08298 -0.04297 -0.02070 0.05047 36 3S 0.15504 1.84665 -0.02466 -0.26550 1.18617 37 3PX 0.49730 0.57159 0.12182 -0.15414 0.62681 38 3PY -0.75721 0.29837 0.13974 0.01250 0.38952 39 3PZ 0.25179 0.29498 -0.04156 -0.08369 0.13366 40 4XX 0.18936 0.02244 -0.00560 -0.07039 0.17035 41 4YY -0.36485 0.03020 -0.00689 -0.03277 0.20745 42 4ZZ 0.18380 -0.05669 0.13573 -0.05666 0.18817 43 4XY -0.07609 -0.15462 0.18476 0.01805 -0.00118 44 4XZ 0.22095 0.11102 -0.06736 -0.04176 0.05873 45 4YZ -0.09475 -0.12364 0.17071 0.00162 -0.00197 46 4 C 1S -0.00654 0.05216 -0.02002 0.02127 -0.00057 47 2S 0.09688 0.35654 0.32905 -0.35000 0.48932 48 2PX 0.12177 0.00970 0.02299 0.00071 0.00820 49 2PY 0.12835 -0.00608 0.09201 -0.01533 0.00359 50 2PZ 0.31020 -0.10880 0.17182 0.01095 -0.03400 51 3S 0.71218 -2.19426 0.31027 0.34432 -1.33269 52 3PX 0.58028 0.09690 -0.21518 -0.02621 -0.03079 53 3PY 0.20478 -1.00328 0.07080 0.22751 -0.79774 54 3PZ 1.32173 0.06914 0.12071 -0.14605 0.02953 55 4XX -0.20197 -0.04284 -0.10829 0.15649 -0.15538 56 4YY 0.06409 0.29961 -0.37301 0.12152 -0.12589 57 4ZZ 0.21668 -0.32962 0.32761 0.15159 -0.18024 58 4XY 0.24069 -0.02020 -0.00169 -0.00232 -0.00912 59 4XZ -0.06491 -0.27512 0.27216 0.01693 -0.08250 60 4YZ 0.56787 0.01057 0.00966 -0.02037 -0.01425 61 5 C 1S 0.00194 -0.03551 0.04244 0.01064 0.02399 62 2S -0.01622 0.24351 0.02676 -0.10570 -0.29603 63 2PX 0.06399 -0.00055 0.00423 0.01506 -0.03565 64 2PY 0.40654 0.03713 -0.05007 -0.00440 0.02154 65 2PZ 0.24607 -0.10820 0.05035 0.02213 -0.05308 66 3S -0.21736 1.38710 -1.17421 -0.05921 0.98251 67 3PX 0.16133 -0.34391 0.13338 0.01879 -0.10276 68 3PY 1.38265 0.31175 -0.32621 0.00330 0.27384 69 3PZ 0.97346 -0.63074 0.45276 0.03587 -0.48300 70 4XX -0.00477 -0.24495 0.22804 0.06172 0.06691 71 4YY 0.64546 0.23524 -0.28308 0.04544 0.22365 72 4ZZ -0.62295 -0.15403 0.09374 0.01977 0.19010 73 4XY -0.13854 0.05719 -0.14534 0.01290 0.00192 74 4XZ -0.18797 -0.05269 0.07163 -0.02766 0.03249 75 4YZ -0.36665 0.47094 -0.54526 -0.00451 0.02981 76 6 C 1S -0.00194 0.03551 -0.04244 0.01065 -0.02449 77 2S 0.01622 -0.24348 -0.02674 -0.10580 0.29952 78 2PX -0.06399 0.00055 -0.00423 0.01505 0.03560 79 2PY 0.40656 0.03712 -0.05007 0.00439 0.02138 80 2PZ -0.24604 0.10820 -0.05036 0.02213 0.05306 81 3S 0.21733 -1.38710 1.17421 -0.05916 -0.98129 82 3PX -0.16132 0.34389 -0.13340 0.01884 0.10288 83 3PY 1.38271 0.31172 -0.32616 -0.00331 0.27403 84 3PZ -0.97335 0.63076 -0.45277 0.03587 0.48319 85 4XX 0.00477 0.24494 -0.22804 0.06175 -0.06889 86 4YY -0.64541 -0.23530 0.28314 0.04549 -0.22552 87 4ZZ 0.62291 0.15409 -0.09381 0.01982 -0.19211 88 4XY -0.13856 0.05719 -0.14533 -0.01290 0.00192 89 4XZ 0.18796 0.05272 -0.07162 -0.02767 -0.03250 90 4YZ -0.36676 0.47090 -0.54523 0.00451 0.02982 91 7 H 1S 0.01990 0.12521 -0.16465 -0.01640 -0.00043 92 2S -0.04839 0.11941 0.09085 0.10147 0.20437 93 8 H 1S -0.01129 0.01644 0.00717 0.00453 0.00964 94 2S -0.03330 -0.02627 -0.06468 -0.02360 -0.18414 95 9 H 1S 0.01129 -0.01643 -0.00717 0.00452 -0.00944 96 2S 0.03330 0.02625 0.06467 -0.02363 0.18357 97 10 H 1S -0.01989 -0.12522 0.16464 -0.01642 0.00059 98 2S 0.04839 -0.11944 -0.09086 0.10145 -0.20464 99 11 H 1S 0.00508 0.21508 -0.21409 0.00760 -0.02679 100 2S -0.02162 0.06655 0.00730 -0.00073 0.14013 101 12 H 1S -0.00507 -0.21509 0.21409 0.00758 0.02697 102 2S 0.02162 -0.06654 -0.00730 -0.00073 -0.14065 103 13 C 1S -0.00368 0.05427 0.03787 0.00130 -0.08539 104 2S -0.00779 0.11693 0.14659 0.15149 0.86028 105 2PX -0.01489 -0.28868 -0.27665 -0.06701 -0.15711 106 2PY -0.01928 -0.18211 -0.14707 -0.04209 0.10559 107 2PZ -0.00818 -0.16412 -0.12568 0.02320 -0.05911 108 3S 0.26723 -2.62157 -2.09296 -0.95657 -2.92209 109 3PX 0.17793 -0.84709 -0.76647 -0.33920 -1.42632 110 3PY -0.16203 0.37569 0.22343 -0.07591 0.59855 111 3PZ 0.15801 -1.37831 -1.23545 -0.43858 -1.69752 112 4XX -0.01334 -0.19909 -0.17188 0.01447 -0.47113 113 4YY 0.04306 0.19519 0.14117 -0.01763 -0.53007 114 4ZZ -0.02467 0.01167 -0.04002 0.01140 -0.40046 115 4XY 0.08452 -0.33192 -0.31411 0.07764 0.00809 116 4XZ -0.00130 -0.35993 -0.34587 -0.05413 -0.15232 117 4YZ 0.10921 -0.26980 -0.22202 0.06954 0.01167 118 14 C 1S 0.00368 -0.05428 -0.03788 0.00130 0.08484 119 2S 0.00778 -0.11689 -0.14657 0.15144 -0.85673 120 2PX 0.01488 0.28867 0.27665 -0.06700 0.15696 121 2PY -0.01928 -0.18210 -0.14705 0.04211 0.10581 122 2PZ 0.00817 0.16413 0.12568 0.02320 0.05902 123 3S -0.26727 2.62164 2.09301 -0.95623 2.92334 124 3PX -0.17794 0.84713 0.76646 -0.33907 1.42635 125 3PY -0.16201 0.37569 0.22341 0.07604 0.59845 126 3PZ -0.15801 1.37832 1.23544 -0.43845 1.69735 127 4XX 0.01334 0.19909 0.17187 0.01448 0.46890 128 4YY -0.04305 -0.19522 -0.14120 -0.01759 0.52810 129 4ZZ 0.02466 -0.01167 0.04002 0.01142 0.39826 130 4XY 0.08452 -0.33191 -0.31409 -0.07763 0.00817 131 4XZ 0.00129 0.35996 0.34588 -0.05412 0.15223 132 4YZ 0.10922 -0.26980 -0.22202 -0.06952 0.01165 133 15 H 1S 0.08594 -0.13702 -0.10047 0.08415 0.01887 134 2S 0.01996 -0.20303 -0.21278 -0.07801 -0.50170 135 16 H 1S -0.08593 0.13702 0.10046 0.08414 -0.01862 136 2S -0.01994 0.20301 0.21274 -0.07794 0.50113 137 17 H 1S 0.02203 0.07011 0.10061 0.03223 0.12419 138 2S 0.02852 0.04641 -0.10954 -0.02982 -0.03729 139 18 H 1S -0.02204 -0.07011 -0.10060 0.03223 -0.12400 140 2S -0.02854 -0.04637 0.10956 -0.02983 0.03693 141 19 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00011 142 2S 0.00001 0.00000 0.00000 0.95553 -0.00050 143 2PX -0.00001 0.00000 0.00000 0.16550 0.00001 144 2PY 0.05141 0.24399 0.21449 0.00000 -0.05152 145 2PZ 0.00000 -0.00001 -0.00001 0.08563 0.00001 146 3S 0.00004 -0.00002 0.00000 -2.06870 -0.00101 147 3PX 0.00000 0.00001 0.00000 0.78667 0.00022 148 3PY 0.04748 0.62834 0.54872 -0.00003 -0.38785 149 3PZ -0.00001 -0.00003 -0.00003 0.18774 0.00019 150 4XX -0.00001 0.00000 0.00000 -0.59084 0.00036 151 4YY 0.00001 -0.00001 -0.00001 -0.37868 0.00041 152 4ZZ -0.00001 0.00001 0.00001 -0.54383 0.00041 153 4XY -0.03208 -0.31399 -0.27744 -0.00001 -0.11056 154 4XZ 0.00000 0.00001 0.00001 -0.03179 -0.00005 155 4YZ 0.00779 -0.13874 -0.12374 -0.00001 -0.00798 156 20 O 1S 0.00818 0.00901 0.00165 -0.39389 -0.40277 157 2S 0.02822 -0.37888 -0.31981 -0.40229 -0.63406 158 2PX 0.02231 0.01396 0.00488 0.04681 0.04919 159 2PY -0.00407 -0.02349 -0.02240 0.13948 0.16610 160 2PZ 0.00996 -0.01887 -0.01594 0.04421 0.03961 161 3S -0.23027 1.26255 1.14388 4.81488 5.56307 162 3PX -0.00835 -1.19369 -1.04631 -0.11570 -0.85433 163 3PY 0.05894 -0.01980 -0.00981 -0.97392 -0.87176 164 3PZ 0.01641 -0.65503 -0.58462 -0.16594 -0.61629 165 4XX -0.00292 0.35160 0.29807 -1.26884 -1.15526 166 4YY 0.03987 -0.25924 -0.24366 -1.17537 -1.26439 167 4ZZ 0.00589 0.19234 0.14298 -1.33776 -1.38014 168 4XY 0.03955 0.36770 0.32431 -0.09142 0.14426 169 4XZ -0.03678 0.33569 0.30785 0.08597 0.24447 170 4YZ 0.02817 0.19791 0.16634 -0.00709 0.11719 171 21 O 1S -0.00818 -0.00901 -0.00165 -0.39385 0.40272 172 2S -0.02822 0.37890 0.31981 -0.40223 0.63390 173 2PX -0.02230 -0.01396 -0.00489 0.04681 -0.04933 174 2PY -0.00406 -0.02349 -0.02240 -0.13946 0.16607 175 2PZ -0.00996 0.01886 0.01593 0.04421 -0.03967 176 3S 0.23024 -1.26260 -1.14388 4.81434 -5.56209 177 3PX 0.00830 1.19373 1.04632 -0.11564 0.85432 178 3PY 0.05891 -0.01979 -0.00979 0.97382 -0.87136 179 3PZ -0.01643 0.65507 0.58463 -0.16595 0.61615 180 4XX 0.00293 -0.35159 -0.29806 -1.26871 1.15525 181 4YY -0.03987 0.25924 0.24366 -1.17524 1.26423 182 4ZZ -0.00588 -0.19236 -0.14300 -1.33762 1.38007 183 4XY 0.03952 0.36771 0.32431 0.09144 0.14410 184 4XZ 0.03678 -0.33572 -0.30787 0.08595 -0.24425 185 4YZ 0.02815 0.19790 0.16633 0.00709 0.11706 186 22 H 1S 0.00000 0.00000 0.00000 0.21768 0.00002 187 2S 0.00000 0.00000 0.00000 -0.05423 0.00013 188 23 H 1S 0.00000 0.00000 0.00000 0.24394 -0.00001 189 2S 0.00000 0.00001 0.00001 0.04114 0.00009 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22312 4.28835 4.36076 4.37990 1 1 C 1S -0.10303 -0.11081 0.00690 0.03325 -0.19977 2 2S 0.63338 0.56282 -0.06323 -0.05313 0.75268 3 2PX -0.02043 -0.05661 -0.00893 -0.00105 -0.02357 4 2PY -0.04703 0.03489 -0.02492 0.01998 0.05243 5 2PZ 0.05365 -0.12200 0.04170 -0.05461 0.08302 6 3S 0.21347 0.58935 -0.18179 -0.07720 1.41545 7 3PX -0.02627 0.18221 0.07268 -0.08899 -0.07497 8 3PY -0.01155 -0.05870 -0.00200 0.01311 -0.65991 9 3PZ -0.05895 0.21455 0.05955 0.09847 0.04528 10 4XX -0.35840 -0.33475 0.04024 0.04398 -0.69443 11 4YY -0.40633 -0.44930 0.03329 0.11960 -0.64345 12 4ZZ -0.28638 -0.45918 0.10197 0.00838 -0.55286 13 4XY 0.03075 0.04268 -0.02453 0.02965 0.02057 14 4XZ 0.07295 0.01760 0.01911 0.00588 0.10662 15 4YZ -0.00645 0.11337 -0.04779 0.03079 -0.03357 16 2 C 1S -0.16666 -0.27395 -0.01266 0.03682 -0.14554 17 2S 1.05798 1.43474 0.08112 -0.21189 0.92166 18 2PX 0.00378 -0.02895 -0.00405 0.03258 -0.03211 19 2PY -0.02774 -0.00365 -0.00605 0.00005 0.04600 20 2PZ -0.00004 -0.01929 0.01522 -0.02699 -0.00129 21 3S 0.45351 1.16032 0.14644 -0.11258 0.17953 22 3PX -0.08579 0.06494 0.03718 -0.07526 -0.10584 23 3PY 0.03768 0.08212 0.05341 -0.01183 0.05405 24 3PZ -0.04821 0.02900 -0.03547 0.11934 -0.31033 25 4XX -0.67038 -1.04067 -0.04553 0.13862 -0.58036 26 4YY -0.57859 -0.90584 -0.04709 0.13121 -0.66272 27 4ZZ -0.66489 -1.02836 -0.05466 0.14420 -0.54408 28 4XY 0.00558 0.02544 0.00111 -0.01229 0.02347 29 4XZ 0.00035 0.03211 -0.01160 0.01209 0.02703 30 4YZ 0.00895 0.00801 0.00244 -0.00567 0.03006 31 3 C 1S -0.16671 -0.27395 -0.01265 0.03690 0.14552 32 2S 1.05953 1.43475 0.08097 -0.21230 -0.92157 33 2PX 0.00380 -0.02895 -0.00405 0.03260 0.03209 34 2PY 0.02773 0.00365 0.00605 -0.00001 0.04599 35 2PZ -0.00018 -0.01928 0.01523 -0.02700 0.00132 36 3S 0.45010 1.16030 0.14661 -0.11270 -0.17955 37 3PX -0.08762 0.06499 0.03727 -0.07530 0.10587 38 3PY -0.03882 -0.08211 -0.05332 0.01179 0.05402 39 3PZ -0.04856 0.02893 -0.03543 0.11953 0.31025 40 4XX -0.67088 -1.04068 -0.04546 0.13890 0.58031 41 4YY -0.57920 -0.90585 -0.04701 0.13153 0.66266 42 4ZZ -0.66544 -1.02836 -0.05459 0.14445 0.54402 43 4XY -0.00558 -0.02545 -0.00111 0.01231 0.02344 44 4XZ 0.00018 0.03211 -0.01159 0.01205 -0.02703 45 4YZ -0.00893 -0.00800 -0.00244 0.00570 0.03007 46 4 C 1S -0.10301 -0.11083 0.00690 0.03342 0.19970 47 2S 0.63188 0.56288 -0.06314 -0.05389 -0.75243 48 2PX -0.02046 -0.05660 -0.00893 -0.00105 0.02358 49 2PY 0.04702 -0.03488 0.02491 -0.01994 0.05243 50 2PZ 0.05374 -0.12200 0.04169 -0.05468 -0.08298 51 3S 0.21725 0.58951 -0.18199 -0.07821 -1.41515 52 3PX -0.02615 0.18220 0.07268 -0.08897 0.07504 53 3PY 0.01384 0.05873 0.00187 -0.01349 -0.65985 54 3PZ -0.05904 0.21458 0.05955 0.09841 -0.04539 55 4XX -0.35791 -0.33481 0.04021 0.04462 0.69426 56 4YY -0.40592 -0.44934 0.03325 0.12019 0.64322 57 4ZZ -0.28580 -0.45925 0.10193 0.00889 0.55269 58 4XY -0.03072 -0.04267 0.02453 -0.02965 0.02060 59 4XZ 0.07318 0.01760 0.01909 0.00582 -0.10663 60 4YZ 0.00647 -0.11337 0.04778 -0.03083 -0.03354 61 5 C 1S -0.19031 0.18108 -0.13465 0.18655 0.20242 62 2S 1.30298 -0.98162 0.76649 -0.99317 -1.24471 63 2PX -0.01586 -0.02948 -0.00634 0.02438 0.02509 64 2PY 0.05772 -0.05012 0.03795 -0.02331 0.15014 65 2PZ -0.00241 -0.11868 0.06638 -0.06853 -0.03157 66 3S 0.42633 -0.86354 0.39935 -0.66015 -0.30999 67 3PX 0.04835 0.03736 0.01643 -0.04643 -0.23233 68 3PY -0.06522 0.04971 0.01284 -0.00373 -0.07475 69 3PZ 0.06549 0.23159 -0.07157 0.11518 -0.35734 70 4XX -0.74221 0.69646 -0.51553 0.70893 0.78015 71 4YY -0.70207 0.61152 -0.47284 0.63346 0.97450 72 4ZZ -0.76260 0.75284 -0.54267 0.71445 0.76604 73 4XY 0.00399 0.02520 0.00238 -0.01241 -0.02199 74 4XZ -0.01017 0.01211 -0.02129 0.03391 -0.00281 75 4YZ -0.00260 0.04904 -0.01556 -0.00419 0.01325 76 6 C 1S -0.19025 0.18110 -0.13466 0.18637 -0.20255 77 2S 1.30221 -0.98175 0.76663 -0.99208 1.24539 78 2PX -0.01596 -0.02948 -0.00633 0.02436 -0.02511 79 2PY -0.05777 0.05011 -0.03795 0.02344 0.15014 80 2PZ -0.00257 -0.11868 0.06639 -0.06850 0.03162 81 3S 0.42917 -0.86354 0.39923 -0.65960 0.31038 82 3PX 0.04806 0.03734 0.01642 -0.04627 0.23237 83 3PY 0.06442 -0.04972 -0.01281 0.00354 -0.07481 84 3PZ 0.06412 0.23153 -0.07150 0.11538 0.35726 85 4XX -0.74206 0.69653 -0.51559 0.70823 -0.78065 86 4YY -0.70149 0.61163 -0.47294 0.63259 -0.97494 87 4ZZ -0.76210 0.75291 -0.54276 0.71378 -0.76653 88 4XY -0.00399 -0.02520 -0.00237 0.01239 -0.02200 89 4XZ -0.01008 0.01211 -0.02129 0.03391 0.00278 90 4YZ 0.00252 -0.04905 0.01557 0.00419 0.01322 91 7 H 1S 0.05966 0.04748 0.00785 -0.02031 0.08245 92 2S -0.08729 -0.12401 0.01699 0.03336 0.05225 93 8 H 1S 0.06814 0.08768 -0.00113 -0.02106 0.08581 94 2S -0.19199 -0.25764 0.00873 -0.04888 -0.15906 95 9 H 1S 0.06816 0.08769 -0.00114 -0.02112 -0.08579 96 2S -0.19253 -0.25762 0.00876 -0.04883 0.15910 97 10 H 1S 0.05965 0.04748 0.00785 -0.02037 -0.08242 98 2S -0.08670 -0.12402 0.01695 0.03337 -0.05229 99 11 H 1S 0.07595 -0.05787 0.06028 -0.08991 -0.04486 100 2S -0.19399 0.08325 -0.09690 0.16693 0.26630 101 12 H 1S 0.07588 -0.05788 0.06029 -0.08987 0.04493 102 2S -0.19360 0.08328 -0.09692 0.16672 -0.26641 103 13 C 1S -0.18293 0.10058 0.09064 -0.27585 -0.12007 104 2S 1.20676 -0.54860 -0.32829 1.45180 0.95800 105 2PX -0.05550 0.00614 0.00600 -0.02186 -0.01402 106 2PY -0.07575 0.05438 -0.01795 -0.04589 0.08732 107 2PZ -0.02618 -0.00176 0.03051 -0.09477 -0.02030 108 3S 0.35807 -0.35456 -0.20620 1.13169 0.45458 109 3PX -0.00610 0.20474 -0.06656 -0.03523 0.26323 110 3PY 0.02672 -0.09968 0.20191 0.04246 0.02989 111 3PZ -0.07641 0.15658 -0.12830 0.19988 -0.05429 112 4XX -0.75686 0.37138 0.27109 -1.08551 -0.58614 113 4YY -0.66426 0.34405 0.26078 -0.94524 -0.65194 114 4ZZ -0.73850 0.40176 0.32045 -1.06045 -0.53377 115 4XY -0.02144 0.03174 0.01097 -0.03349 -0.03561 116 4XZ -0.03271 0.05197 -0.02879 -0.05813 -0.01299 117 4YZ 0.00119 0.01904 -0.02272 0.00513 -0.00504 118 14 C 1S -0.18316 0.10059 0.09065 -0.27575 0.12031 119 2S 1.20914 -0.54865 -0.32837 1.45099 -0.95924 120 2PX -0.05594 0.00615 0.00602 -0.02185 0.01403 121 2PY 0.07546 -0.05437 0.01796 0.04596 0.08729 122 2PZ -0.02634 -0.00177 0.03052 -0.09477 0.02038 123 3S 0.34973 -0.35472 -0.20593 1.13115 -0.45566 124 3PX -0.01018 0.20471 -0.06643 -0.03553 -0.26323 125 3PY -0.02844 0.09968 -0.20184 -0.04245 0.02994 126 3PZ -0.08130 0.15658 -0.12814 0.19987 0.05407 127 4XX -0.75816 0.37141 0.27114 -1.08501 0.58709 128 4YY -0.66571 0.34409 0.26084 -0.94469 0.65276 129 4ZZ -0.73960 0.40180 0.32050 -1.06000 0.53469 130 4XY 0.02142 -0.03174 -0.01098 0.03346 -0.03564 131 4XZ -0.03314 0.05196 -0.02878 -0.05813 0.01304 132 4YZ -0.00122 -0.01904 0.02272 -0.00514 -0.00504 133 15 H 1S 0.08549 -0.01538 -0.08032 0.09933 0.05362 134 2S -0.17815 0.25294 -0.01524 -0.23748 -0.12459 135 16 H 1S 0.08553 -0.01538 -0.08032 0.09929 -0.05369 136 2S -0.17960 0.25297 -0.01519 -0.23737 0.12478 137 17 H 1S 0.06622 0.07179 -0.00418 0.00006 0.02483 138 2S -0.15153 -0.27587 -0.06149 0.13366 -0.20286 139 18 H 1S 0.06659 0.07177 -0.00419 0.00007 -0.02483 140 2S -0.15162 -0.27589 -0.06147 0.13376 0.20278 141 19 C 1S 0.06783 -0.06128 -0.42860 -0.17076 0.00007 142 2S -0.26725 0.31169 2.39256 1.13175 -0.00047 143 2PX 0.01375 0.00845 0.14969 0.07006 -0.00003 144 2PY 0.00007 0.00000 0.00000 0.00000 0.00602 145 2PZ 0.00854 -0.01776 0.07131 0.00907 0.00000 146 3S -0.74322 0.52693 2.26319 0.82227 -0.00041 147 3PX 0.18684 -0.12201 -0.01972 0.02600 0.00002 148 3PY 0.00055 0.00002 -0.00001 0.00010 0.17740 149 3PZ 0.13627 0.02831 -0.14142 0.17686 -0.00008 150 4XX 0.20181 -0.22566 -1.67865 -0.75774 0.00032 151 4YY 0.24005 -0.23733 -1.86084 -0.78546 0.00033 152 4ZZ 0.23516 -0.22853 -1.60921 -0.67939 0.00028 153 4XY 0.00016 0.00000 -0.00001 0.00002 0.03132 154 4XZ -0.03823 0.01925 -0.03404 -0.05073 0.00002 155 4YZ 0.00001 0.00000 0.00001 0.00001 0.01152 156 20 O 1S -0.03014 0.02760 0.08770 0.05972 0.09831 157 2S -0.07631 0.07155 -0.03069 0.03483 0.08389 158 2PX -0.04510 0.03053 0.04021 -0.03319 -0.03980 159 2PY 0.01076 -0.00973 -0.06792 -0.05897 -0.05574 160 2PZ -0.01370 0.00788 0.01267 -0.02925 -0.01993 161 3S 0.51592 -0.50825 -0.92861 -0.87344 -1.11621 162 3PX -0.01323 0.04609 0.04694 0.07126 0.00073 163 3PY -0.16902 0.13685 -0.07227 0.02230 0.12710 164 3PZ -0.07402 0.05804 0.05941 -0.04041 0.01699 165 4XX -0.04423 0.05038 0.32243 0.29656 0.36359 166 4YY -0.09337 0.09542 0.51923 0.26102 0.33349 167 4ZZ -0.06730 0.06978 0.22707 0.23774 0.36649 168 4XY 0.04583 -0.04973 -0.18208 -0.03610 0.02552 169 4XZ 0.08189 -0.05308 0.02576 0.12291 0.04387 170 4YZ 0.04619 -0.03487 -0.07201 0.03684 0.02138 171 21 O 1S -0.03128 0.02759 0.08774 0.05960 -0.09839 172 2S -0.07811 0.07153 -0.03063 0.03471 -0.08396 173 2PX -0.04496 0.03053 0.04020 -0.03315 0.03983 174 2PY -0.01123 0.00972 0.06793 0.05891 -0.05580 175 2PZ -0.01358 0.00788 0.01266 -0.02923 0.01996 176 3S 0.53170 -0.50804 -0.92911 -0.87211 1.11729 177 3PX -0.01566 0.04607 0.04703 0.07120 -0.00083 178 3PY 0.17148 -0.13682 0.07219 -0.02214 0.12718 179 3PZ -0.07578 0.05803 0.05946 -0.04045 -0.01697 180 4XX -0.04749 0.05032 0.32253 0.29617 -0.36392 181 4YY -0.09695 0.09537 0.51935 0.26064 -0.33379 182 4ZZ -0.07119 0.06972 0.22718 0.23733 -0.36678 183 4XY -0.04624 0.04972 0.18210 0.03611 0.02549 184 4XZ 0.08258 -0.05308 0.02573 0.12288 -0.04397 185 4YZ -0.04653 0.03487 0.07200 -0.03683 0.02141 186 22 H 1S 0.02021 0.01057 0.05895 0.05652 -0.00002 187 2S 0.08289 -0.03960 -0.53075 -0.14948 0.00006 188 23 H 1S 0.00299 -0.00872 0.09799 0.01489 0.00000 189 2S 0.05666 -0.11180 -0.43838 -0.26356 0.00012 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87096 1 1 C 1S -0.32493 0.08605 0.02299 0.39277 2 2S 1.72557 -0.30501 -0.55042 -0.87379 3 2PX -0.00028 0.02471 0.00170 0.04533 4 2PY 0.10204 -0.06427 -0.03232 -0.21923 5 2PZ -0.01359 0.08250 0.04366 0.00576 6 3S 2.16764 -0.90216 -0.12134 -5.51925 7 3PX 0.01951 -0.15425 0.31105 -0.05238 8 3PY -0.23901 0.30460 0.00218 2.02327 9 3PZ -0.10244 -0.27111 0.03781 -0.03696 10 4XX -1.23476 0.21708 0.24281 1.19478 11 4YY -1.24397 0.31252 0.19373 1.21158 12 4ZZ -1.34423 0.40313 0.32814 1.30168 13 4XY -0.03540 -0.04849 -0.05220 0.04595 14 4XZ -0.10948 -0.03196 0.03955 0.05687 15 4YZ 0.01720 -0.10897 -0.02981 -0.00120 16 2 C 1S 0.15487 0.29139 -0.11663 -0.17100 17 2S -0.79106 -1.32778 0.58145 0.43143 18 2PX 0.05395 0.05424 -0.04243 0.02025 19 2PY 0.02485 -0.05013 0.01611 -0.00946 20 2PZ 0.05703 0.03210 -0.00605 -0.00108 21 3S -1.21241 -2.29869 1.01398 3.92804 22 3PX -0.17615 -0.15607 0.15128 0.65375 23 3PY -0.10619 0.32361 -0.04781 -0.64189 24 3PZ -0.15410 0.00265 -0.05636 0.74941 25 4XX 0.63456 1.02467 -0.43310 -0.51973 26 4YY 0.53340 1.17940 -0.50585 -0.59555 27 4ZZ 0.65530 1.01245 -0.42356 -0.54987 28 4XY 0.08113 0.00041 -0.03829 -0.09695 29 4XZ 0.08051 -0.02239 -0.03038 -0.06910 30 4YZ 0.07655 0.02105 0.00167 -0.09882 31 3 C 1S 0.15488 -0.29138 0.11663 0.17101 32 2S -0.79109 1.32773 -0.58143 -0.43146 33 2PX 0.05394 -0.05424 0.04243 -0.02025 34 2PY -0.02486 -0.05014 0.01611 -0.00945 35 2PZ 0.05703 -0.03210 0.00605 0.00108 36 3S -1.21254 2.29855 -1.01405 -3.92811 37 3PX -0.17614 0.15605 -0.15132 -0.65369 38 3PY 0.10619 0.32364 -0.04782 -0.64184 39 3PZ -0.15413 -0.00264 0.05634 -0.74956 40 4XX 0.63457 -1.02462 0.43309 0.51977 41 4YY 0.53344 -1.17936 0.50585 0.59560 42 4ZZ 0.65532 -1.01239 0.42356 0.54988 43 4XY -0.08113 0.00040 -0.03831 -0.09695 44 4XZ 0.08050 0.02239 0.03038 0.06908 45 4YZ -0.07657 0.02102 0.00168 -0.09882 46 4 C 1S -0.32495 -0.08610 -0.02302 -0.39277 47 2S 1.72558 0.30519 0.55059 0.87375 48 2PX -0.00028 -0.02471 -0.00171 -0.04533 49 2PY -0.10204 -0.06428 -0.03232 -0.21923 50 2PZ -0.01357 -0.08250 -0.04367 -0.00578 51 3S 2.16774 0.90248 0.12162 5.51933 52 3PX 0.01953 0.15429 -0.31105 0.05240 53 3PY 0.23905 0.30458 0.00223 2.02331 54 3PZ -0.10246 0.27108 -0.03781 0.03711 55 4XX -1.23481 -0.21722 -0.24294 -1.19475 56 4YY -1.24400 -0.31267 -0.19385 -1.21156 57 4ZZ -1.34424 -0.40329 -0.32829 -1.30167 58 4XY 0.03541 -0.04848 -0.05220 0.04596 59 4XZ -0.10947 0.03194 -0.03956 -0.05686 60 4YZ -0.01717 -0.10896 -0.02981 -0.00119 61 5 C 1S 0.01476 0.22772 0.18752 0.02364 62 2S -0.07448 -1.10178 -0.87608 -0.19532 63 2PX -0.03169 -0.02201 -0.00767 -0.03082 64 2PY -0.08351 0.08455 0.07765 -0.04056 65 2PZ -0.11329 -0.12292 -0.10413 -0.02170 66 3S -0.55714 -2.39782 -1.65068 -2.53678 67 3PX 0.04400 0.12171 0.00210 0.46816 68 3PY 0.08344 -0.40544 -0.52385 -0.14028 69 3PZ 0.18040 0.68152 0.22428 1.21917 70 4XX 0.06717 0.82486 0.66259 0.08840 71 4YY 0.09217 1.03231 0.86144 0.19236 72 4ZZ 0.16963 0.87009 0.71323 0.20346 73 4XY 0.02653 0.03947 -0.02521 0.04575 74 4XZ 0.03534 0.02944 0.03319 0.02865 75 4YZ 0.13439 0.09301 0.08397 0.13414 76 6 C 1S 0.01483 -0.22774 -0.18750 -0.02364 77 2S -0.07483 1.10184 0.87600 0.19531 78 2PX -0.03170 0.02201 0.00767 0.03082 79 2PY 0.08349 0.08456 0.07765 -0.04057 80 2PZ -0.11331 0.12292 0.10411 0.02170 81 3S -0.55755 2.39783 1.65046 2.53680 82 3PX 0.04401 -0.12173 -0.00211 -0.46813 83 3PY -0.08337 -0.40541 -0.52383 -0.14018 84 3PZ 0.18044 -0.68156 -0.22422 -1.21916 85 4XX 0.06741 -0.82491 -0.66249 -0.08840 86 4YY 0.09248 -1.03236 -0.86137 -0.19238 87 4ZZ 0.16985 -0.87012 -0.71313 -0.20345 88 4XY -0.02654 0.03947 -0.02521 0.04575 89 4XZ 0.03535 -0.02943 -0.03318 -0.02866 90 4YZ -0.13441 0.09298 0.08394 0.13414 91 7 H 1S 0.06098 -0.02979 -0.02733 -0.05775 92 2S -0.29865 0.01810 0.01170 -0.08152 93 8 H 1S -0.00551 -0.02201 0.00317 -0.13586 94 2S 0.14799 0.27660 -0.04657 -0.15713 95 9 H 1S -0.00550 0.02202 -0.00317 0.13585 96 2S 0.14800 -0.27657 0.04655 0.15716 97 10 H 1S 0.06098 0.02979 0.02733 0.05775 98 2S -0.29865 -0.01816 -0.01172 0.08154 99 11 H 1S 0.02603 -0.05784 -0.05290 -0.00953 100 2S 0.00583 0.03005 0.10348 -0.20094 101 12 H 1S 0.02601 0.05785 0.05289 0.00953 102 2S 0.00587 -0.03005 -0.10347 0.20092 103 13 C 1S 0.03358 -0.04654 0.31062 -0.18581 104 2S 0.05313 0.23150 -1.25872 0.07135 105 2PX -0.01410 0.00468 -0.00585 0.07541 106 2PY -0.01683 0.02110 -0.14753 0.04653 107 2PZ 0.00967 0.02965 0.10664 -0.04509 108 3S -0.59250 0.11300 -3.68944 4.80636 109 3PX -0.01177 -0.53481 -0.13454 0.43921 110 3PY -0.09404 0.21271 0.93525 -1.07449 111 3PZ -0.24080 -0.51672 -0.73558 1.72966 112 4XX 0.03746 -0.17781 1.10340 -0.39272 113 4YY 0.07344 -0.23332 1.31690 -0.58803 114 4ZZ 0.07168 -0.17546 1.09341 -0.47060 115 4XY 0.02966 -0.01088 -0.00410 0.00301 116 4XZ 0.01268 -0.05355 0.02106 0.01954 117 4YZ -0.01694 -0.02536 0.05677 -0.02250 118 14 C 1S 0.03359 0.04659 -0.31064 0.18578 119 2S 0.05312 -0.23169 1.25878 -0.07121 120 2PX -0.01409 -0.00469 0.00585 -0.07540 121 2PY 0.01683 0.02111 -0.14751 0.04652 122 2PZ 0.00968 -0.02964 -0.10663 0.04507 123 3S -0.59249 -0.11333 3.68953 -4.80634 124 3PX -0.01165 0.53482 0.13453 -0.43921 125 3PY 0.09402 0.21272 0.93522 -1.07444 126 3PZ -0.24077 0.51665 0.73549 -1.72957 127 4XX 0.03748 0.17797 -1.10344 0.39257 128 4YY 0.07345 0.23347 -1.31694 0.58792 129 4ZZ 0.07170 0.17564 -1.09346 0.47048 130 4XY -0.02966 -0.01088 -0.00410 0.00300 131 4XZ 0.01269 0.05355 -0.02106 -0.01954 132 4YZ 0.01694 -0.02537 0.05679 -0.02250 133 15 H 1S 0.02197 -0.08372 -0.05169 -0.00398 134 2S -0.00227 -0.33544 0.08726 0.23162 135 16 H 1S 0.02197 0.08371 0.05169 0.00399 136 2S -0.00227 0.33548 -0.08732 -0.23160 137 17 H 1S -0.01554 0.01870 -0.01554 -0.11006 138 2S 0.16933 0.32369 -0.21108 -0.09263 139 18 H 1S -0.01555 -0.01870 0.01554 0.11008 140 2S 0.16934 -0.32369 0.21110 0.09261 141 19 C 1S -0.04518 0.00001 0.00000 0.00001 142 2S 0.21440 -0.00004 0.00000 0.00000 143 2PX 0.05543 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00103 -0.02509 0.05383 145 2PZ 0.00667 0.00000 0.00000 0.00000 146 3S -0.03180 -0.00010 -0.00002 -0.00008 147 3PX 0.02935 0.00003 0.00001 0.00002 148 3PY 0.00000 0.06126 -0.10483 0.04683 149 3PZ 0.10203 -0.00002 -0.00001 0.00004 150 4XX -0.18210 0.00003 -0.00001 0.00001 151 4YY -0.15452 0.00003 0.00000 0.00001 152 4ZZ -0.17179 0.00003 0.00000 0.00001 153 4XY 0.00000 -0.00815 -0.02060 0.02146 154 4XZ 0.00265 0.00000 0.00000 -0.00001 155 4YZ 0.00000 0.01137 0.00285 0.00297 156 20 O 1S -0.05013 0.00616 -0.07061 0.14314 157 2S -0.11587 -0.04404 -0.10896 0.38786 158 2PX 0.01285 -0.02066 0.03438 -0.04987 159 2PY 0.01933 -0.01531 0.04153 -0.05879 160 2PZ 0.01893 0.00465 0.03697 -0.02491 161 3S 0.80728 0.22470 1.35909 -2.85337 162 3PX -0.10601 -0.10671 -0.14815 0.66254 163 3PY -0.15812 -0.03389 -0.16458 0.41691 164 3PZ -0.09109 -0.11112 -0.05951 0.29674 165 4XX -0.14926 0.06126 -0.26272 0.37546 166 4YY -0.12358 0.02445 -0.25067 0.46336 167 4ZZ -0.18355 0.04009 -0.27995 0.50519 168 4XY -0.01555 0.02518 -0.05488 -0.03118 169 4XZ 0.01551 0.02930 -0.11928 -0.01064 170 4YZ -0.00835 0.02746 -0.03855 -0.01412 171 21 O 1S -0.05011 -0.00619 0.07060 -0.14314 172 2S -0.11583 0.04399 0.10894 -0.38787 173 2PX 0.01284 0.02067 -0.03438 0.04986 174 2PY -0.01932 -0.01533 0.04153 -0.05878 175 2PZ 0.01893 -0.00465 -0.03697 0.02492 176 3S 0.80700 -0.22430 -1.35898 2.85344 177 3PX -0.10596 0.10667 0.14813 -0.66253 178 3PY 0.15808 -0.03382 -0.16454 0.41691 179 3PZ -0.09106 0.11113 0.05953 -0.29679 180 4XX -0.14920 -0.06136 0.26269 -0.37547 181 4YY -0.12351 -0.02453 0.25064 -0.46338 182 4ZZ -0.18348 -0.04018 0.27993 -0.50519 183 4XY 0.01556 0.02518 -0.05488 -0.03118 184 4XZ 0.01550 -0.02931 0.11929 0.01066 185 4YZ 0.00835 0.02747 -0.03856 -0.01412 186 22 H 1S 0.04391 0.00000 0.00000 0.00001 187 2S -0.00086 0.00000 0.00000 0.00002 188 23 H 1S 0.01818 0.00001 0.00000 0.00000 189 2S -0.07052 0.00002 0.00001 -0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05493 2 2S -0.06108 0.32600 3 2PX -0.00137 -0.00135 0.34896 4 2PY -0.00186 -0.00372 0.01259 0.41139 5 2PZ -0.00409 0.00570 0.03323 -0.01965 0.39185 6 3S -0.19677 0.28868 0.04142 0.00160 0.00461 7 3PX -0.00513 0.00814 0.20156 -0.02642 -0.03981 8 3PY 0.00719 0.00824 -0.02145 0.13271 -0.01204 9 3PZ 0.00797 -0.01694 -0.04362 0.00316 0.16555 10 4XX -0.01165 -0.01268 0.00008 -0.00550 -0.00825 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 -0.00298 14 4XZ -0.00268 0.00572 0.00067 -0.00586 -0.00628 15 4YZ 0.00106 -0.00231 -0.00357 0.00096 -0.01163 16 2 C 1S 0.01244 -0.02357 0.03607 0.02997 0.04416 17 2S -0.02396 0.03949 -0.07421 -0.05501 -0.09016 18 2PX -0.04791 0.10349 -0.10583 -0.09324 -0.15609 19 2PY -0.02374 0.04948 -0.08844 -0.03185 -0.07089 20 2PZ -0.04592 0.09405 -0.13906 -0.08289 -0.13091 21 3S 0.00574 0.02217 -0.05716 -0.11778 -0.11982 22 3PX -0.00940 0.03227 -0.05670 -0.04712 -0.07740 23 3PY -0.00508 0.00884 -0.04982 0.00332 -0.03349 24 3PZ -0.00844 0.03021 -0.07259 -0.04275 -0.05936 25 4XX -0.00124 0.00156 0.00791 -0.00282 -0.00508 26 4YY 0.00066 -0.00218 0.00160 0.00988 0.00164 27 4ZZ -0.00153 0.00225 -0.00636 -0.00273 0.00848 28 4XY -0.00307 0.00570 -0.00321 0.00243 -0.00650 29 4XZ -0.00455 0.00898 -0.00380 -0.00623 -0.00419 30 4YZ -0.00296 0.00534 -0.00633 0.00254 -0.00393 31 3 C 1S -0.00188 0.00452 -0.00258 -0.00947 -0.00507 32 2S 0.00482 -0.00915 0.01152 0.01815 0.01179 33 2PX 0.00233 -0.01074 0.01516 0.00543 0.01074 34 2PY 0.01008 -0.02605 0.02638 0.03533 0.01527 35 2PZ 0.00332 -0.00980 0.00895 0.00623 0.01170 36 3S -0.00249 -0.01275 -0.02497 0.07999 0.03944 37 3PX -0.00056 -0.00525 0.01175 0.00077 0.01384 38 3PY 0.00694 -0.02183 0.01114 0.05357 0.01823 39 3PZ -0.00007 -0.00678 0.00008 0.00806 0.01469 40 4XX 0.00016 -0.00042 -0.00365 0.00128 0.00196 41 4YY -0.00049 0.00081 0.00065 -0.00189 -0.00247 42 4ZZ -0.00026 0.00065 0.00200 -0.00081 -0.00116 43 4XY -0.00116 0.00266 -0.00330 -0.00360 -0.00442 44 4XZ 0.00026 -0.00086 0.00015 0.00083 0.00124 45 4YZ -0.00106 0.00215 -0.00485 -0.00279 -0.00362 46 4 C 1S -0.00459 0.00658 0.00371 -0.01012 -0.00313 47 2S 0.00658 -0.01954 -0.00845 0.02795 0.01042 48 2PX 0.00371 -0.00845 -0.10394 0.02503 0.03147 49 2PY 0.01012 -0.02795 -0.02504 0.03608 0.01683 50 2PZ -0.00313 0.01041 0.03147 -0.01683 -0.05690 51 3S 0.02759 -0.02935 -0.01388 0.03316 -0.02656 52 3PX 0.00343 -0.00831 -0.09452 0.02861 0.04064 53 3PY 0.01020 -0.00626 -0.00785 -0.01048 -0.02200 54 3PZ -0.00253 0.00977 0.02866 -0.01664 -0.04662 55 4XX -0.00044 -0.00028 -0.00117 0.00089 0.00130 56 4YY -0.00079 0.00055 0.00141 -0.00117 -0.00177 57 4ZZ -0.00044 -0.00001 0.00073 0.00036 0.00002 58 4XY -0.00018 0.00039 0.00017 -0.00082 -0.00109 59 4XZ 0.00002 0.00047 -0.00135 -0.00009 0.00096 60 4YZ 0.00037 -0.00055 -0.00099 0.00066 -0.00217 61 5 C 1S -0.00341 0.00799 0.00013 -0.01143 0.00945 62 2S 0.00805 -0.01931 0.00049 0.02691 -0.03038 63 2PX -0.00518 0.01249 -0.02110 -0.00683 0.01522 64 2PY 0.01241 -0.03302 0.00143 0.03368 -0.03576 65 2PZ -0.00307 0.00919 0.00884 -0.00518 0.01473 66 3S -0.00219 -0.01801 -0.00516 0.08499 0.04252 67 3PX 0.00079 0.00485 -0.02907 0.00005 -0.00316 68 3PY 0.00504 -0.01555 -0.01320 0.04884 0.01168 69 3PZ 0.00764 -0.00396 0.01655 0.00308 -0.04323 70 4XX -0.00014 0.00036 0.00090 -0.00028 -0.00088 71 4YY -0.00101 0.00208 0.00238 -0.00429 0.00262 72 4ZZ -0.00001 -0.00008 -0.00204 0.00059 0.00258 73 4XY 0.00018 -0.00030 0.00905 -0.00091 -0.00719 74 4XZ -0.00027 0.00062 0.00203 -0.00086 0.00004 75 4YZ 0.00211 -0.00444 -0.00466 0.00633 -0.00605 76 6 C 1S 0.01820 -0.03388 -0.01248 0.03914 -0.06920 77 2S -0.03656 0.06338 0.02889 -0.07810 0.14401 78 2PX 0.01017 -0.01982 0.18248 -0.00826 -0.15745 79 2PY -0.03660 0.07636 0.00837 -0.05067 0.15690 80 2PZ 0.07344 -0.14774 -0.12424 0.15364 -0.18242 81 3S 0.00947 0.01599 0.01396 -0.09104 0.06288 82 3PX -0.00716 0.00750 0.12105 -0.02349 -0.07218 83 3PY -0.00664 0.01372 -0.00595 0.00956 0.08828 84 3PZ 0.00572 -0.03329 -0.06025 0.05156 -0.01033 85 4XX 0.00197 -0.00391 -0.00460 0.00268 -0.00489 86 4YY 0.00121 -0.00333 -0.00045 0.01327 -0.00352 87 4ZZ -0.00362 0.00683 0.00425 -0.00905 -0.00331 88 4XY 0.00128 -0.00250 0.00553 -0.00056 -0.00434 89 4XZ -0.00125 0.00243 -0.00985 -0.00317 0.00244 90 4YZ 0.00482 -0.00896 -0.00406 -0.00230 -0.00890 91 7 H 1S -0.05974 0.11313 0.03569 0.26354 -0.01521 92 2S -0.01318 0.02654 0.02584 0.24292 0.00122 93 8 H 1S 0.00784 -0.02317 0.02370 0.00466 0.01466 94 2S 0.01198 -0.02844 0.06286 0.00792 0.01756 95 9 H 1S -0.00199 0.00839 -0.02438 -0.00437 -0.00381 96 2S -0.00265 0.00790 -0.03233 -0.01230 -0.00476 97 10 H 1S -0.00248 0.00754 0.00732 -0.00905 -0.00837 98 2S -0.00361 0.01354 0.02064 -0.02463 -0.02720 99 11 H 1S -0.00745 0.01733 -0.00073 -0.01537 0.03355 100 2S -0.01207 0.02472 -0.00395 -0.03065 0.06995 101 12 H 1S 0.01303 -0.02811 -0.00994 0.00382 -0.04387 102 2S 0.01856 -0.03297 -0.02491 -0.00036 -0.09600 103 13 C 1S -0.00178 0.00203 -0.01014 0.00432 0.00361 104 2S 0.00088 -0.01175 0.01512 -0.00318 -0.00712 105 2PX 0.00337 -0.00217 -0.09616 0.03273 0.05344 106 2PY 0.00036 -0.00341 0.02837 -0.01781 -0.01151 107 2PZ -0.00708 0.00895 0.08498 -0.02216 -0.05580 108 3S 0.01627 -0.00058 0.03824 -0.03810 0.00094 109 3PX -0.00364 0.00783 -0.05823 0.02307 0.04996 110 3PY -0.00003 -0.00570 0.03774 0.00623 -0.02707 111 3PZ 0.00155 0.00701 0.05985 -0.01613 -0.01995 112 4XX -0.00145 0.00260 0.00450 -0.00217 -0.00488 113 4YY -0.00025 -0.00060 -0.00146 0.00225 0.00099 114 4ZZ -0.00002 -0.00077 -0.00198 0.00006 0.00252 115 4XY 0.00060 -0.00158 -0.00189 -0.00082 0.00154 116 4XZ 0.00108 -0.00262 -0.00601 0.00199 0.00294 117 4YZ -0.00072 0.00176 0.00141 0.00062 -0.00120 118 14 C 1S -0.00087 0.00340 0.00345 -0.00462 -0.00223 119 2S 0.00284 -0.00361 -0.00871 0.00685 0.00600 120 2PX -0.00614 0.01795 0.00239 -0.00664 -0.00500 121 2PY 0.00131 -0.00281 -0.01762 0.01472 0.00876 122 2PZ 0.00598 -0.01530 -0.01206 0.00694 0.00835 123 3S -0.00273 -0.01790 -0.00114 0.04083 -0.00819 124 3PX -0.00469 0.01285 0.00853 -0.00807 -0.02081 125 3PY -0.00257 -0.00144 0.01041 0.01209 -0.01393 126 3PZ 0.00230 -0.01589 -0.00856 0.00736 -0.00722 127 4XX -0.00010 0.00008 -0.00067 -0.00035 0.00020 128 4YY 0.00014 -0.00011 0.00040 0.00008 -0.00049 129 4ZZ -0.00016 0.00093 -0.00007 -0.00083 -0.00005 130 4XY 0.00029 -0.00009 -0.00546 0.00217 0.00308 131 4XZ -0.00012 0.00031 0.00234 -0.00092 -0.00171 132 4YZ -0.00042 0.00030 0.00522 -0.00158 -0.00311 133 15 H 1S 0.00589 -0.01361 -0.02038 0.00124 0.02040 134 2S 0.00655 -0.01226 -0.04792 0.01064 0.04126 135 16 H 1S -0.00232 0.00538 0.01953 -0.00855 -0.01188 136 2S -0.00405 0.00722 0.03565 -0.01617 -0.03080 137 17 H 1S 0.00836 -0.01923 0.00782 0.00216 0.03479 138 2S 0.01324 -0.02578 -0.00585 0.01064 0.08285 139 18 H 1S -0.00412 0.01082 -0.00464 -0.01089 -0.01587 140 2S -0.00540 0.01200 -0.00030 -0.02098 -0.02861 141 19 C 1S 0.00027 0.00024 -0.00298 0.00030 0.00114 142 2S -0.00037 -0.00033 0.00787 -0.00138 -0.00187 143 2PX 0.00136 -0.00248 -0.01145 0.00154 0.00334 144 2PY -0.00231 0.00450 0.02132 -0.00325 -0.00770 145 2PZ -0.00019 0.00111 -0.00274 0.00073 0.00114 146 3S -0.00011 -0.00143 0.01460 -0.00082 -0.00542 147 3PX 0.00091 -0.00222 -0.00299 0.00133 0.00394 148 3PY -0.00177 0.00297 0.02401 -0.00634 -0.01165 149 3PZ 0.00032 -0.00114 -0.01039 0.00087 0.00566 150 4XX 0.00038 -0.00037 -0.00278 0.00051 0.00110 151 4YY -0.00008 0.00011 0.00156 -0.00022 -0.00039 152 4ZZ -0.00012 0.00031 0.00053 -0.00017 -0.00010 153 4XY -0.00018 0.00052 0.00176 -0.00062 -0.00084 154 4XZ -0.00032 0.00043 0.00163 -0.00015 -0.00077 155 4YZ 0.00046 -0.00087 -0.00279 0.00053 0.00119 156 20 O 1S -0.00086 0.00337 0.01007 -0.00119 -0.00238 157 2S 0.00268 -0.00668 -0.02195 0.00203 0.00742 158 2PX -0.00889 0.01757 0.06629 -0.01290 -0.02473 159 2PY 0.00038 0.00093 0.00084 -0.00424 -0.00146 160 2PZ 0.00866 -0.01317 -0.06209 0.01558 0.02922 161 3S 0.00061 -0.01746 -0.05590 0.00874 0.00523 162 3PX -0.00484 0.01409 0.05227 -0.01129 -0.01699 163 3PY -0.00011 0.00345 0.00650 -0.00475 -0.00072 164 3PZ 0.00749 -0.00983 -0.05298 0.01507 0.02889 165 4XX -0.00003 0.00044 0.00442 -0.00134 -0.00168 166 4YY 0.00025 0.00059 -0.00046 0.00067 0.00094 167 4ZZ 0.00030 0.00092 -0.00040 -0.00037 0.00115 168 4XY 0.00038 -0.00095 -0.00295 0.00044 0.00067 169 4XZ 0.00027 -0.00084 -0.00236 0.00032 0.00077 170 4YZ -0.00036 0.00061 0.00133 0.00013 -0.00079 171 21 O 1S 0.00002 -0.00145 -0.00291 0.00133 0.00101 172 2S -0.00038 0.00284 0.00860 -0.00304 -0.00527 173 2PX 0.00122 -0.00718 -0.00222 0.00519 0.00202 174 2PY -0.00050 0.00170 0.00767 -0.00657 -0.00397 175 2PZ -0.00102 0.00620 -0.00801 0.00389 0.00418 176 3S 0.00101 0.00704 0.01488 -0.00944 0.00560 177 3PX 0.00035 -0.00720 0.00157 0.00442 -0.00312 178 3PY -0.00002 0.00141 0.00583 -0.00675 -0.00124 179 3PZ -0.00184 0.00706 -0.00302 0.00182 -0.00072 180 4XX 0.00036 -0.00081 -0.00128 0.00060 0.00032 181 4YY -0.00018 -0.00013 0.00076 0.00003 -0.00104 182 4ZZ -0.00033 0.00024 0.00126 -0.00029 -0.00124 183 4XY -0.00006 -0.00026 0.00034 -0.00010 -0.00031 184 4XZ -0.00003 0.00020 0.00061 -0.00015 -0.00021 185 4YZ -0.00003 0.00005 0.00071 -0.00019 -0.00044 186 22 H 1S 0.00153 -0.00249 -0.01279 0.00197 0.00486 187 2S 0.00193 -0.00161 -0.02778 0.00339 0.00985 188 23 H 1S -0.00090 0.00132 0.00532 -0.00104 -0.00240 189 2S -0.00194 0.00386 0.01249 -0.00334 -0.00852 6 7 8 9 10 6 3S 0.29353 7 3PX 0.03134 0.13458 8 3PY -0.00441 -0.02086 0.05435 9 3PZ -0.02128 -0.05105 0.00139 0.08689 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 0.00000 -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 C 1S 0.00108 0.00169 0.00483 0.00524 -0.00217 17 2S 0.01380 -0.01259 -0.01501 -0.01805 0.00325 18 2PX 0.06880 -0.04390 -0.00852 -0.05917 -0.00835 19 2PY 0.03174 -0.03957 -0.01131 -0.02975 0.00373 20 2PZ 0.09339 -0.03897 -0.01734 -0.04186 0.00582 21 3S -0.00960 0.01345 -0.02718 -0.03146 0.00542 22 3PX 0.01393 -0.02374 -0.00357 -0.02816 -0.00302 23 3PY 0.00117 -0.02541 -0.00175 -0.00868 0.00205 24 3PZ 0.02438 -0.02246 -0.00470 -0.01694 0.00314 25 4XX 0.00363 0.00668 -0.00209 -0.00403 0.00072 26 4YY -0.00155 -0.00045 0.00350 0.00121 -0.00030 27 4ZZ -0.00028 -0.00567 -0.00006 0.00431 -0.00057 28 4XY 0.00384 -0.00178 0.00226 -0.00329 -0.00043 29 4XZ 0.00794 -0.00103 -0.00120 -0.00202 -0.00031 30 4YZ 0.00518 -0.00284 0.00178 -0.00106 0.00007 31 3 C 1S 0.00063 -0.00005 -0.00297 -0.00497 0.00045 32 2S -0.00690 0.00390 0.00873 0.00965 -0.00095 33 2PX 0.01494 0.01466 -0.02170 0.02705 -0.00047 34 2PY -0.02630 0.01498 0.01261 0.01784 -0.00244 35 2PZ -0.01129 0.00689 -0.01256 0.01018 -0.00109 36 3S -0.00945 -0.02906 0.02681 0.03637 -0.00264 37 3PX 0.01044 0.00963 -0.01197 0.01673 0.00002 38 3PY -0.01953 0.00004 0.01613 0.01327 -0.00159 39 3PZ -0.00764 0.00018 -0.00304 0.01047 -0.00061 40 4XX -0.00068 -0.00402 0.00000 0.00058 -0.00003 41 4YY 0.00049 0.00173 -0.00037 -0.00042 0.00006 42 4ZZ 0.00034 0.00215 0.00033 -0.00125 0.00010 43 4XY 0.00074 -0.00167 0.00002 -0.00246 -0.00019 44 4XZ -0.00067 0.00003 -0.00076 0.00127 -0.00006 45 4YZ 0.00239 -0.00205 -0.00053 -0.00114 0.00022 46 4 C 1S 0.02759 0.00343 -0.01020 -0.00253 -0.00044 47 2S -0.02935 -0.00831 0.00626 0.00977 -0.00028 48 2PX -0.01387 -0.09452 0.00785 0.02867 -0.00117 49 2PY -0.03316 -0.02861 -0.01048 0.01664 -0.00089 50 2PZ -0.02657 0.04064 0.02201 -0.04661 0.00130 51 3S -0.04354 -0.01187 0.00696 -0.00803 0.00016 52 3PX -0.01186 -0.08214 0.00689 0.03537 -0.00162 53 3PY -0.00696 -0.00690 -0.01224 -0.00961 0.00008 54 3PZ -0.00803 0.03537 0.00961 -0.03040 0.00069 55 4XX 0.00016 -0.00162 -0.00008 0.00069 0.00004 56 4YY 0.00058 0.00113 0.00026 -0.00130 -0.00005 57 4ZZ 0.00039 0.00100 0.00042 0.00006 0.00011 58 4XY 0.00050 -0.00039 -0.00061 -0.00089 0.00008 59 4XZ 0.00045 -0.00136 -0.00046 0.00148 -0.00005 60 4YZ -0.00199 -0.00057 0.00084 -0.00190 0.00002 61 5 C 1S 0.00707 0.00155 -0.00344 0.00614 0.00018 62 2S -0.01923 -0.00072 0.00954 -0.01691 -0.00032 63 2PX 0.03007 -0.03302 -0.01632 0.02828 -0.00004 64 2PY -0.02492 -0.01268 -0.00508 -0.02793 -0.00146 65 2PZ 0.04787 0.01350 -0.00176 0.01867 0.00054 66 3S -0.00699 -0.02003 0.02323 0.02046 -0.00182 67 3PX 0.00547 -0.02961 -0.00540 0.01332 -0.00031 68 3PY -0.01195 -0.02142 0.00733 0.00761 -0.00178 69 3PZ 0.00647 0.02113 0.00345 -0.02031 0.00101 70 4XX 0.00071 0.00118 0.00002 -0.00014 0.00010 71 4YY 0.00177 0.00133 -0.00120 -0.00025 -0.00014 72 4ZZ 0.00061 -0.00192 -0.00061 0.00243 0.00001 73 4XY -0.00034 0.00702 -0.00063 -0.00475 0.00025 74 4XZ 0.00094 0.00233 -0.00008 0.00025 0.00002 75 4YZ -0.00699 -0.00236 0.00322 -0.00245 0.00016 76 6 C 1S -0.01204 0.00123 0.01122 -0.01450 0.00275 77 2S 0.03990 -0.00105 -0.02913 0.03845 -0.00570 78 2PX -0.00233 0.13403 -0.01794 -0.08771 0.00647 79 2PY 0.05280 -0.00031 -0.00611 0.07191 -0.00276 80 2PZ -0.16227 -0.05752 0.06277 -0.04940 0.00709 81 3S -0.02058 0.00535 -0.01666 0.00407 -0.00163 82 3PX 0.01949 0.08767 -0.01808 -0.04373 0.00328 83 3PY 0.00713 -0.01720 0.00191 0.04173 -0.00219 84 3PZ -0.03123 -0.03954 0.01565 0.00714 0.00056 85 4XX -0.00338 -0.00206 0.00127 -0.00047 0.00031 86 4YY -0.00245 -0.00142 0.00390 -0.00120 -0.00012 87 4ZZ 0.00650 0.00442 -0.00289 -0.00262 0.00007 88 4XY -0.00289 0.00489 0.00013 -0.00337 0.00022 89 4XZ -0.00010 -0.00561 0.00002 0.00237 -0.00014 90 4YZ -0.01073 -0.00132 -0.00060 -0.00332 0.00052 91 7 H 1S 0.11156 0.00248 0.08502 -0.01080 -0.00811 92 2S 0.03260 -0.00816 0.07297 0.00334 -0.00547 93 8 H 1S -0.01004 0.02696 -0.01210 0.00690 0.00852 94 2S -0.00441 0.04470 -0.01397 -0.00203 0.00744 95 9 H 1S -0.00714 -0.02215 0.00996 -0.01260 -0.00032 96 2S -0.00383 -0.02883 0.00251 -0.01211 -0.00043 97 10 H 1S 0.00683 0.00885 0.00887 -0.00707 0.00003 98 2S 0.01579 0.02052 0.00300 -0.01990 0.00000 99 11 H 1S 0.03976 -0.00069 -0.00619 0.02891 -0.00008 100 2S 0.04600 -0.00681 -0.01435 0.04555 -0.00094 101 12 H 1S -0.05137 0.00536 0.00706 -0.01816 0.00274 102 2S -0.05570 0.00627 0.00967 -0.03605 0.00426 103 13 C 1S 0.00644 0.00004 0.00140 0.00539 -0.00117 104 2S -0.00116 0.00216 -0.00541 -0.00889 0.00202 105 2PX 0.00328 -0.06338 0.00958 0.04567 -0.00413 106 2PY -0.00310 0.01664 0.00035 -0.02345 0.00259 107 2PZ 0.03656 0.06051 -0.02168 -0.04286 0.00356 108 3S 0.01385 0.01594 -0.01741 -0.01387 0.00247 109 3PX 0.00397 -0.04196 0.00784 0.03718 -0.00353 110 3PY -0.00071 0.02789 -0.00033 -0.02218 0.00196 111 3PZ 0.01977 0.03871 -0.01251 -0.02313 0.00187 112 4XX 0.00638 0.00377 -0.00275 -0.00391 -0.00016 113 4YY -0.00161 -0.00109 0.00074 0.00119 -0.00007 114 4ZZ -0.00388 -0.00145 0.00224 0.00186 0.00014 115 4XY 0.00038 -0.00156 -0.00189 0.00098 0.00005 116 4XZ -0.00235 -0.00458 0.00115 0.00211 0.00007 117 4YZ 0.00168 0.00232 0.00026 0.00021 -0.00008 118 14 C 1S -0.00191 0.00291 0.00119 -0.00259 0.00024 119 2S -0.00263 -0.00729 0.00026 0.00498 -0.00030 120 2PX -0.00498 0.01484 0.01266 0.00068 -0.00127 121 2PY -0.00301 -0.01430 -0.00282 0.01855 -0.00119 122 2PZ -0.00918 -0.02574 -0.00905 -0.00178 0.00139 123 3S -0.00973 -0.00299 0.00289 -0.00038 0.00013 124 3PX -0.00120 0.01711 0.00775 -0.00678 -0.00033 125 3PY -0.00634 0.01234 0.00361 -0.00139 0.00014 126 3PZ -0.00801 -0.01411 -0.00454 -0.00698 0.00142 127 4XX 0.00043 -0.00098 -0.00086 -0.00015 -0.00003 128 4YY 0.00088 0.00024 -0.00030 -0.00009 0.00002 129 4ZZ -0.00051 0.00054 0.00100 -0.00011 0.00000 130 4XY 0.00001 -0.00373 0.00080 0.00275 -0.00022 131 4XZ -0.00077 0.00234 0.00078 -0.00178 0.00009 132 4YZ 0.00202 0.00404 -0.00121 -0.00259 0.00017 133 15 H 1S -0.02748 -0.02253 0.01069 0.00693 0.00073 134 2S -0.03275 -0.04293 0.01625 0.02357 -0.00068 135 16 H 1S 0.00795 0.02138 0.00249 -0.01045 0.00033 136 2S 0.00730 0.03645 0.00298 -0.02163 0.00129 137 17 H 1S -0.03973 -0.00861 -0.00045 0.01726 -0.00315 138 2S -0.04434 -0.02827 0.00503 0.03715 -0.00458 139 18 H 1S 0.01433 0.00148 0.00439 -0.00934 0.00148 140 2S 0.01287 0.01140 0.00184 -0.01853 0.00239 141 19 C 1S -0.00368 -0.00193 0.00126 0.00180 0.00012 142 2S 0.00581 0.00376 -0.00123 -0.00621 -0.00003 143 2PX -0.01152 -0.00372 0.00221 0.01195 0.00057 144 2PY 0.01392 0.01391 0.00029 -0.01122 -0.00046 145 2PZ 0.00543 -0.00371 -0.00570 0.00117 -0.00027 146 3S 0.00443 0.00691 -0.00086 -0.00892 0.00036 147 3PX -0.00017 -0.00163 -0.00249 0.00283 0.00001 148 3PY 0.00331 0.01831 -0.00133 -0.01093 0.00026 149 3PZ -0.00744 -0.00652 0.00362 0.00589 0.00012 150 4XX -0.00272 -0.00166 0.00215 0.00123 0.00011 151 4YY 0.00080 0.00111 -0.00083 -0.00030 -0.00008 152 4ZZ 0.00178 0.00019 -0.00126 -0.00036 -0.00006 153 4XY -0.00033 0.00147 -0.00048 -0.00065 0.00003 154 4XZ 0.00332 0.00067 -0.00188 -0.00154 -0.00013 155 4YZ -0.00359 -0.00202 0.00136 0.00160 0.00013 156 20 O 1S 0.00144 0.00263 0.00207 -0.00641 0.00006 157 2S 0.00391 -0.00682 -0.00694 0.01294 -0.00007 158 2PX 0.04869 0.04551 -0.02806 -0.03116 -0.00328 159 2PY -0.02111 0.01179 -0.00718 0.01289 0.00016 160 2PZ -0.09210 -0.03824 0.05302 0.04299 0.00251 161 3S -0.02041 -0.02384 -0.00111 0.02508 -0.00019 162 3PX 0.04106 0.03457 -0.02404 -0.02366 -0.00191 163 3PY -0.00961 0.01157 -0.00613 0.00743 -0.00012 164 3PZ -0.06528 -0.03393 0.03854 0.03639 0.00158 165 4XX 0.00033 0.00300 -0.00034 -0.00159 0.00023 166 4YY 0.00178 -0.00115 0.00060 -0.00051 -0.00007 167 4ZZ 0.00200 -0.00059 -0.00102 0.00014 -0.00017 168 4XY -0.00204 -0.00209 0.00096 0.00127 0.00014 169 4XZ -0.00053 -0.00173 0.00002 0.00067 0.00003 170 4YZ 0.00375 0.00076 -0.00165 -0.00120 -0.00017 171 21 O 1S 0.00457 -0.00208 -0.00260 0.00092 -0.00012 172 2S -0.01158 0.00613 0.00614 -0.00469 0.00034 173 2PX 0.01282 -0.00674 -0.01518 0.00522 -0.00028 174 2PY -0.00841 0.00804 -0.00076 -0.00885 0.00028 175 2PZ -0.00223 0.00040 0.01151 0.00888 -0.00064 176 3S -0.00786 0.01128 0.00441 0.00202 -0.00003 177 3PX 0.00781 -0.00337 -0.01144 -0.00045 0.00008 178 3PY -0.00527 0.00637 -0.00116 -0.00584 0.00023 179 3PZ -0.00103 0.00407 0.00956 0.00422 -0.00059 180 4XX -0.00078 -0.00131 0.00004 0.00027 0.00006 181 4YY -0.00018 0.00066 0.00002 -0.00119 0.00002 182 4ZZ 0.00069 0.00124 -0.00035 -0.00071 -0.00001 183 4XY 0.00056 0.00016 -0.00050 -0.00023 0.00001 184 4XZ 0.00010 0.00064 0.00005 -0.00038 -0.00001 185 4YZ 0.00019 0.00054 0.00017 -0.00034 0.00004 186 22 H 1S -0.01619 -0.00530 0.01053 0.00920 0.00061 187 2S -0.02884 -0.01287 0.01947 0.01837 0.00067 188 23 H 1S 0.01210 0.00158 -0.00876 -0.00402 -0.00031 189 2S 0.02085 0.00651 -0.01474 -0.00778 -0.00056 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 C 1S 0.00156 -0.00143 -0.00238 -0.00437 -0.00280 17 2S -0.00345 0.00169 0.00462 0.00808 0.00538 18 2PX -0.00282 0.00375 0.00337 0.00315 0.00632 19 2PY -0.00944 0.00316 -0.00344 0.00565 -0.00256 20 2PZ -0.00290 -0.00993 0.00553 0.00345 0.00441 21 3S -0.00724 0.00263 0.00422 0.01029 0.00641 22 3PX -0.00228 0.00258 0.00160 0.00109 0.00361 23 3PY -0.00365 0.00115 -0.00156 0.00311 -0.00078 24 3PZ -0.00214 -0.00367 0.00259 0.00117 0.00221 25 4XX -0.00025 -0.00050 -0.00023 0.00024 -0.00007 26 4YY 0.00084 -0.00035 0.00017 -0.00032 0.00012 27 4ZZ -0.00041 0.00080 -0.00011 -0.00005 -0.00032 28 4XY 0.00024 -0.00003 0.00014 0.00001 0.00019 29 4XZ -0.00014 -0.00018 0.00017 0.00018 0.00010 30 4YZ 0.00018 -0.00051 0.00025 -0.00001 0.00011 31 3 C 1S -0.00142 0.00046 -0.00079 0.00011 -0.00080 32 2S 0.00319 -0.00115 0.00142 -0.00021 0.00154 33 2PX 0.00069 -0.00134 0.00048 0.00108 0.00075 34 2PY 0.00808 -0.00239 0.00547 -0.00207 0.00493 35 2PZ 0.00084 -0.00022 0.00059 0.00078 0.00059 36 3S 0.00575 -0.00201 0.00198 -0.00035 0.00156 37 3PX -0.00023 -0.00031 0.00015 0.00028 0.00036 38 3PY 0.00556 -0.00155 0.00250 -0.00257 0.00195 39 3PZ 0.00032 0.00032 0.00042 0.00025 0.00007 40 4XX -0.00010 0.00014 -0.00020 -0.00013 -0.00011 41 4YY 0.00009 -0.00005 0.00026 0.00024 0.00023 42 4ZZ -0.00023 0.00001 -0.00012 0.00004 -0.00014 43 4XY -0.00016 0.00019 0.00005 0.00006 0.00017 44 4XZ 0.00006 -0.00004 0.00001 0.00006 0.00001 45 4YZ -0.00012 -0.00025 0.00011 0.00007 0.00011 46 4 C 1S -0.00079 -0.00044 0.00018 0.00002 -0.00037 47 2S 0.00055 -0.00001 -0.00039 0.00047 0.00055 48 2PX 0.00141 0.00073 -0.00017 -0.00135 0.00099 49 2PY 0.00117 -0.00036 -0.00082 0.00009 0.00066 50 2PZ -0.00177 0.00002 0.00109 0.00096 0.00217 51 3S 0.00058 0.00039 -0.00049 0.00045 0.00199 52 3PX 0.00113 0.00100 0.00039 -0.00136 0.00057 53 3PY -0.00026 -0.00042 -0.00061 0.00046 0.00084 54 3PZ -0.00130 0.00006 0.00089 0.00148 0.00190 55 4XX -0.00005 0.00011 -0.00008 -0.00005 -0.00002 56 4YY 0.00037 -0.00018 0.00010 -0.00001 -0.00011 57 4ZZ -0.00018 0.00007 0.00000 -0.00011 0.00007 58 4XY -0.00010 0.00000 -0.00018 0.00011 -0.00008 59 4XZ -0.00001 -0.00011 -0.00011 0.00039 -0.00003 60 4YZ 0.00011 -0.00007 -0.00008 0.00003 -0.00021 61 5 C 1S -0.00185 0.00103 0.00017 0.00043 0.00123 62 2S 0.00428 -0.00218 -0.00048 -0.00068 -0.00226 63 2PX 0.00018 -0.00229 -0.00264 0.00707 0.00037 64 2PY 0.00989 -0.00349 -0.00132 -0.00076 -0.00717 65 2PZ -0.00142 0.00131 0.00153 -0.00333 0.00061 66 3S 0.00642 -0.00234 -0.00039 -0.00340 -0.00410 67 3PX 0.00066 -0.00170 -0.00147 0.00530 0.00031 68 3PY 0.00506 -0.00134 -0.00021 -0.00078 -0.00249 69 3PZ -0.00003 -0.00003 0.00093 -0.00191 0.00173 70 4XX -0.00018 0.00002 0.00005 0.00005 0.00019 71 4YY -0.00003 0.00017 -0.00007 0.00008 -0.00038 72 4ZZ -0.00025 0.00009 -0.00001 -0.00001 0.00028 73 4XY 0.00002 -0.00023 -0.00017 0.00047 0.00009 74 4XZ -0.00012 -0.00001 0.00005 0.00007 0.00005 75 4YZ 0.00015 0.00012 0.00015 -0.00009 0.00029 76 6 C 1S 0.00161 -0.00434 0.00115 -0.00133 0.00435 77 2S -0.00337 0.00759 -0.00233 0.00236 -0.00871 78 2PX 0.00018 -0.00511 -0.00459 0.01199 0.00393 79 2PY -0.01232 0.00900 0.00024 0.00174 0.00305 80 2PZ 0.00173 0.00395 0.00387 -0.00221 0.00980 81 3S -0.00546 0.00806 -0.00182 0.00125 -0.00542 82 3PX 0.00019 -0.00416 -0.00308 0.00835 0.00080 83 3PY -0.00297 0.00397 -0.00027 -0.00080 -0.00012 84 3PZ 0.00071 0.00238 0.00168 -0.00240 0.00183 85 4XX -0.00004 -0.00013 0.00014 -0.00008 0.00041 86 4YY 0.00096 -0.00047 0.00005 -0.00026 -0.00008 87 4ZZ -0.00069 0.00016 -0.00002 0.00040 0.00031 88 4XY -0.00013 0.00017 0.00001 -0.00009 0.00014 89 4XZ -0.00045 0.00046 0.00021 0.00017 0.00007 90 4YZ -0.00038 0.00038 -0.00005 0.00030 0.00039 91 7 H 1S 0.01662 -0.01016 0.00237 -0.00185 -0.00063 92 2S 0.01575 -0.00812 0.00162 -0.00344 -0.00082 93 8 H 1S -0.00238 -0.00292 -0.00078 0.00297 -0.00156 94 2S -0.00166 -0.00322 -0.00206 0.00037 -0.00201 95 9 H 1S -0.00102 0.00149 -0.00087 -0.00039 -0.00054 96 2S -0.00202 0.00252 -0.00114 -0.00119 -0.00035 97 10 H 1S 0.00087 -0.00035 0.00061 -0.00011 -0.00036 98 2S 0.00156 -0.00131 0.00078 0.00002 -0.00046 99 11 H 1S -0.00253 0.00052 0.00010 -0.00007 0.00104 100 2S -0.00367 0.00154 0.00001 -0.00002 0.00036 101 12 H 1S -0.00556 0.00659 0.00010 0.00402 0.00406 102 2S -0.00527 0.00408 0.00095 0.00382 0.00629 103 13 C 1S 0.00008 -0.00041 0.00011 0.00101 -0.00033 104 2S -0.00132 0.00005 -0.00072 -0.00281 0.00076 105 2PX 0.00200 -0.00061 0.00214 0.00601 -0.00200 106 2PY -0.00199 0.00069 0.00057 -0.00293 -0.00008 107 2PZ -0.00090 -0.00119 -0.00182 -0.00182 0.00168 108 3S -0.00286 0.00019 -0.00121 -0.00361 0.00034 109 3PX 0.00204 -0.00070 0.00115 0.00414 -0.00204 110 3PY 0.00003 -0.00085 -0.00007 -0.00154 0.00065 111 3PZ -0.00072 -0.00039 -0.00128 -0.00210 0.00043 112 4XX 0.00001 -0.00010 0.00002 0.00029 0.00009 113 4YY 0.00015 0.00002 0.00001 -0.00009 0.00000 114 4ZZ -0.00003 0.00004 0.00003 0.00001 -0.00010 115 4XY -0.00011 0.00014 -0.00001 -0.00024 0.00002 116 4XZ -0.00007 0.00016 0.00011 -0.00027 -0.00001 117 4YZ 0.00014 -0.00021 0.00003 0.00044 -0.00005 118 14 C 1S -0.00007 0.00001 0.00027 0.00049 -0.00025 119 2S 0.00036 0.00038 -0.00025 -0.00107 0.00040 120 2PX 0.00064 -0.00194 0.00122 0.00619 -0.00130 121 2PY 0.00103 -0.00083 -0.00074 0.00141 0.00016 122 2PZ -0.00063 0.00185 -0.00073 -0.00555 0.00105 123 3S 0.00170 0.00004 -0.00048 -0.00209 0.00116 124 3PX 0.00053 -0.00198 0.00048 0.00506 -0.00053 125 3PY 0.00098 -0.00133 -0.00017 0.00188 0.00013 126 3PZ -0.00051 0.00116 -0.00049 -0.00352 0.00100 127 4XX -0.00004 0.00004 0.00002 -0.00011 0.00003 128 4YY -0.00001 -0.00003 -0.00003 -0.00004 0.00003 129 4ZZ 0.00001 -0.00004 0.00007 0.00023 -0.00008 130 4XY 0.00012 -0.00002 0.00009 0.00026 -0.00010 131 4XZ -0.00006 0.00003 0.00008 -0.00006 0.00001 132 4YZ -0.00007 -0.00005 -0.00009 -0.00011 0.00008 133 15 H 1S -0.00118 0.00145 0.00043 -0.00289 -0.00033 134 2S -0.00045 0.00205 0.00066 -0.00206 -0.00100 135 16 H 1S -0.00020 -0.00034 0.00021 0.00086 -0.00012 136 2S -0.00042 -0.00109 0.00013 0.00196 -0.00006 137 17 H 1S -0.00269 0.00875 -0.00196 0.00197 -0.00112 138 2S -0.00207 0.00871 -0.00230 -0.00141 -0.00287 139 18 H 1S -0.00152 -0.00049 -0.00075 0.00039 -0.00062 140 2S -0.00248 -0.00056 -0.00054 0.00038 -0.00067 141 19 C 1S 0.00016 0.00000 0.00009 0.00028 -0.00002 142 2S -0.00029 0.00021 -0.00009 -0.00103 0.00011 143 2PX -0.00007 -0.00019 0.00001 0.00039 -0.00014 144 2PY 0.00011 -0.00036 -0.00032 0.00031 0.00006 145 2PZ 0.00020 0.00013 0.00026 0.00035 -0.00013 146 3S -0.00018 0.00015 -0.00023 -0.00132 0.00028 147 3PX -0.00014 0.00032 0.00005 -0.00112 -0.00004 148 3PY -0.00009 -0.00034 -0.00020 0.00033 0.00009 149 3PZ 0.00009 0.00010 0.00030 0.00018 -0.00027 150 4XX 0.00000 -0.00001 0.00007 0.00008 -0.00004 151 4YY 0.00002 0.00000 -0.00007 -0.00004 0.00001 152 4ZZ 0.00000 -0.00003 0.00001 0.00008 -0.00002 153 4XY 0.00001 -0.00002 0.00002 0.00005 -0.00001 154 4XZ 0.00001 -0.00001 0.00000 0.00002 0.00003 155 4YZ -0.00004 0.00006 0.00000 -0.00017 0.00001 156 20 O 1S 0.00031 0.00003 -0.00009 0.00002 0.00011 157 2S -0.00072 -0.00014 0.00028 -0.00003 -0.00026 158 2PX 0.00077 -0.00034 -0.00102 0.00068 0.00025 159 2PY 0.00000 -0.00011 0.00006 0.00041 -0.00032 160 2PZ 0.00015 0.00078 0.00019 -0.00164 -0.00033 161 3S -0.00078 0.00104 0.00071 -0.00046 0.00033 162 3PX 0.00033 -0.00043 -0.00084 0.00008 0.00012 163 3PY 0.00010 -0.00035 -0.00010 0.00086 -0.00035 164 3PZ 0.00028 0.00031 0.00031 -0.00070 -0.00054 165 4XX -0.00008 -0.00007 -0.00009 -0.00016 0.00002 166 4YY 0.00004 -0.00002 0.00001 -0.00008 -0.00002 167 4ZZ 0.00001 -0.00003 0.00003 0.00015 -0.00008 168 4XY -0.00002 0.00001 0.00002 0.00003 0.00001 169 4XZ -0.00005 0.00005 0.00005 -0.00011 0.00001 170 4YZ 0.00004 -0.00006 0.00001 0.00017 0.00001 171 21 O 1S -0.00012 -0.00010 -0.00009 -0.00001 0.00003 172 2S 0.00021 0.00019 0.00022 -0.00001 0.00002 173 2PX -0.00017 0.00013 -0.00113 -0.00181 0.00051 174 2PY -0.00052 0.00023 0.00053 -0.00036 -0.00004 175 2PZ 0.00104 -0.00054 0.00061 0.00291 -0.00067 176 3S 0.00004 0.00037 0.00019 -0.00034 -0.00034 177 3PX -0.00017 0.00021 -0.00088 -0.00170 0.00056 178 3PY -0.00054 0.00038 0.00043 -0.00067 -0.00006 179 3PZ 0.00085 -0.00068 0.00053 0.00291 -0.00055 180 4XX -0.00001 0.00007 -0.00002 -0.00018 0.00003 181 4YY -0.00001 0.00001 0.00003 -0.00004 0.00002 182 4ZZ 0.00000 -0.00008 -0.00001 0.00017 -0.00001 183 4XY -0.00003 0.00002 -0.00002 -0.00010 0.00002 184 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00002 -0.00001 186 22 H 1S -0.00012 -0.00010 0.00014 0.00018 -0.00016 187 2S 0.00015 -0.00040 0.00043 0.00174 -0.00049 188 23 H 1S -0.00002 0.00003 0.00004 -0.00001 0.00002 189 2S -0.00005 -0.00026 -0.00022 0.00094 0.00021 16 17 18 19 20 16 2 C 1S 2.05093 17 2S -0.05356 0.30675 18 2PX 0.00216 -0.00247 0.39946 19 2PY -0.00197 0.00049 -0.00273 0.38112 20 2PZ 0.00106 -0.00015 -0.00826 -0.00398 0.40015 21 3S -0.18822 0.28344 0.02740 -0.00449 0.02951 22 3PX -0.00084 -0.00408 0.18488 -0.00135 0.00023 23 3PY 0.00045 0.00297 -0.00883 0.17478 -0.00087 24 3PZ 0.00065 -0.00479 0.00273 -0.00166 0.17903 25 4XX -0.01716 -0.00165 -0.01424 0.00838 0.01103 26 4YY -0.01550 -0.00526 0.00118 -0.01525 0.00027 27 4ZZ -0.01720 -0.00155 0.00941 0.01006 -0.01441 28 4XY 0.00095 -0.00184 0.01373 -0.00047 -0.00100 29 4XZ 0.00087 -0.00221 0.01148 -0.00052 0.00893 30 4YZ 0.00108 -0.00202 -0.00121 -0.00053 0.01458 31 3 C 1S 0.01005 -0.01959 -0.00333 0.06220 -0.00194 32 2S -0.01959 0.03093 0.00748 -0.12851 0.00416 33 2PX -0.00333 0.00747 0.00232 -0.00259 0.00518 34 2PY -0.06220 0.12851 0.00261 -0.31517 -0.00037 35 2PZ -0.00195 0.00418 0.00518 0.00032 0.00448 36 3S 0.00743 0.01044 0.00699 -0.12405 0.00172 37 3PX -0.00123 0.00546 -0.00955 0.00030 0.00000 38 3PY -0.01339 0.04076 -0.01498 -0.14739 -0.00994 39 3PZ -0.00141 0.00469 -0.00256 0.00426 -0.00656 40 4XX 0.00213 -0.00499 0.00014 0.00739 -0.00084 41 4YY -0.00691 0.01194 -0.00050 -0.00832 -0.00006 42 4ZZ 0.00191 -0.00471 -0.00084 0.00779 -0.00005 43 4XY 0.00027 -0.00034 0.01106 0.00012 -0.00061 44 4XZ -0.00003 0.00021 -0.00040 0.00087 -0.00033 45 4YZ 0.00016 -0.00014 -0.00058 -0.00013 0.01102 46 4 C 1S -0.00188 0.00482 0.00233 -0.01008 0.00332 47 2S 0.00452 -0.00915 -0.01074 0.02605 -0.00980 48 2PX -0.00258 0.01152 0.01516 -0.02638 0.00895 49 2PY 0.00947 -0.01815 -0.00543 0.03533 -0.00623 50 2PZ -0.00507 0.01179 0.01074 -0.01527 0.01169 51 3S 0.00063 -0.00690 0.01494 0.02631 -0.01129 52 3PX -0.00005 0.00391 0.01466 -0.01499 0.00689 53 3PY 0.00297 -0.00873 0.02170 0.01261 0.01256 54 3PZ -0.00497 0.00965 0.02705 -0.01784 0.01018 55 4XX 0.00045 -0.00095 -0.00047 0.00243 -0.00109 56 4YY -0.00142 0.00319 0.00069 -0.00808 0.00084 57 4ZZ 0.00046 -0.00115 -0.00134 0.00239 -0.00022 58 4XY 0.00079 -0.00142 -0.00048 0.00547 -0.00059 59 4XZ 0.00011 -0.00021 0.00108 0.00207 0.00078 60 4YZ 0.00080 -0.00154 -0.00075 0.00493 -0.00059 61 5 C 1S -0.00268 0.00477 0.00575 -0.00391 0.00545 62 2S 0.00518 -0.00902 -0.00901 0.00924 -0.01011 63 2PX -0.00449 0.01318 0.01475 0.01091 0.01766 64 2PY 0.00369 -0.00692 -0.01711 -0.01170 -0.01848 65 2PZ -0.00385 0.00530 0.00024 -0.02809 -0.00080 66 3S 0.01311 -0.02268 -0.06531 0.01718 -0.04682 67 3PX -0.00380 0.00986 0.02460 0.01252 0.01384 68 3PY 0.00348 -0.00517 -0.01161 -0.00780 -0.02513 69 3PZ -0.00236 0.00299 0.01822 -0.01600 0.00412 70 4XX -0.00035 0.00054 0.00036 0.00008 0.00076 71 4YY -0.00016 0.00029 -0.00029 -0.00184 -0.00088 72 4ZZ 0.00006 -0.00012 0.00036 0.00130 0.00025 73 4XY -0.00019 0.00042 -0.00099 0.00100 0.00074 74 4XZ -0.00011 0.00015 -0.00019 0.00036 0.00048 75 4YZ -0.00014 0.00067 0.00117 0.00007 0.00095 76 6 C 1S -0.00306 0.00645 0.00665 0.00144 0.01299 77 2S 0.00583 -0.01548 -0.01796 -0.00334 -0.03365 78 2PX -0.00800 0.01868 -0.01458 0.00706 0.02312 79 2PY 0.00177 -0.00611 -0.00155 0.00385 -0.01220 80 2PZ -0.01006 0.02653 0.04035 0.00504 0.03950 81 3S 0.00444 -0.01031 0.01306 0.01033 -0.02963 82 3PX -0.00641 0.01376 -0.02221 0.00644 0.01984 83 3PY 0.00522 -0.00969 -0.01513 0.00586 -0.03845 84 3PZ -0.00358 0.00673 -0.00045 -0.00698 0.01133 85 4XX -0.00080 0.00130 0.00055 0.00089 0.00258 86 4YY 0.00084 -0.00166 -0.00297 -0.00122 -0.00318 87 4ZZ -0.00123 0.00202 0.00498 0.00142 0.00489 88 4XY 0.00009 -0.00010 -0.00083 -0.00141 -0.00066 89 4XZ -0.00097 0.00212 0.00441 0.00173 0.00494 90 4YZ -0.00088 0.00188 0.00293 0.00217 0.00269 91 7 H 1S 0.01192 -0.02350 -0.02591 -0.03151 -0.02255 92 2S 0.01495 -0.02651 -0.05281 -0.05872 -0.04426 93 8 H 1S -0.05287 0.10266 -0.24468 0.08047 0.06956 94 2S -0.00681 0.02188 -0.21796 0.06586 0.06414 95 9 H 1S 0.00849 -0.02092 0.02233 0.02680 -0.00813 96 2S 0.01082 -0.02314 0.03249 0.05106 -0.01878 97 10 H 1S -0.00735 0.01455 0.00327 -0.03619 0.00279 98 2S -0.00920 0.01851 0.01493 -0.05934 0.01379 99 11 H 1S -0.00076 0.00121 0.00236 -0.00106 0.00145 100 2S -0.00031 0.00002 -0.00181 -0.00123 -0.00429 101 12 H 1S -0.00724 0.01592 0.02367 0.01141 0.02600 102 2S -0.00969 0.02215 0.04597 0.01668 0.05317 103 13 C 1S -0.00252 0.00388 0.00833 0.00134 -0.00374 104 2S 0.00480 -0.00790 -0.01838 -0.00288 0.00643 105 2PX -0.00742 0.02077 0.02874 0.00193 -0.00451 106 2PY 0.00329 -0.00691 -0.01257 -0.00483 0.00858 107 2PZ 0.00118 -0.00214 -0.00753 0.00437 -0.00896 108 3S 0.00751 -0.01862 -0.03650 -0.00836 0.02679 109 3PX -0.00620 0.00786 0.01115 -0.00189 -0.00121 110 3PY 0.00413 -0.00703 -0.02234 -0.00382 0.01032 111 3PZ 0.00045 -0.00999 -0.01893 0.00287 -0.00721 112 4XX -0.00102 0.00157 0.00369 0.00007 -0.00053 113 4YY 0.00005 -0.00062 -0.00094 -0.00025 -0.00026 114 4ZZ -0.00016 -0.00009 -0.00063 -0.00044 0.00031 115 4XY 0.00019 -0.00037 -0.00065 0.00021 -0.00053 116 4XZ -0.00002 0.00007 -0.00012 0.00013 -0.00085 117 4YZ -0.00076 0.00131 0.00182 -0.00009 -0.00048 118 14 C 1S -0.00111 0.00217 0.00250 -0.00146 0.00247 119 2S 0.00181 -0.00414 -0.00432 0.00201 -0.00326 120 2PX -0.00869 0.01776 0.02088 -0.00592 0.01049 121 2PY -0.00054 0.00136 -0.00079 0.00077 -0.00034 122 2PZ 0.00636 -0.01399 -0.01474 0.00442 -0.01052 123 3S 0.00590 -0.00783 -0.01472 0.00701 -0.01729 124 3PX -0.00658 0.01730 0.01932 -0.00217 0.01182 125 3PY -0.00087 0.00302 -0.00355 0.00163 0.00358 126 3PZ 0.00574 -0.00704 -0.00955 0.00872 -0.00538 127 4XX -0.00012 0.00019 0.00068 -0.00028 -0.00014 128 4YY 0.00005 0.00008 -0.00046 -0.00026 0.00027 129 4ZZ -0.00043 0.00076 0.00081 -0.00015 0.00080 130 4XY -0.00017 0.00072 0.00117 0.00033 -0.00008 131 4XZ -0.00013 0.00013 0.00000 -0.00030 -0.00001 132 4YZ 0.00020 -0.00039 -0.00086 0.00029 -0.00017 133 15 H 1S 0.00421 -0.00920 -0.01301 -0.00258 0.00493 134 2S 0.00015 -0.00447 0.00105 0.00321 -0.01333 135 16 H 1S -0.00055 0.00176 0.00018 0.00124 0.00333 136 2S -0.00210 0.00548 0.00031 0.00297 0.01127 137 17 H 1S -0.05232 0.10153 0.05696 0.09047 -0.24609 138 2S -0.00563 0.02059 0.05725 0.07747 -0.22660 139 18 H 1S 0.00750 -0.01927 -0.00768 0.02963 0.02138 140 2S 0.00827 -0.01896 -0.02007 0.05420 0.03578 141 19 C 1S -0.00054 0.00085 0.00145 0.00079 0.00008 142 2S 0.00146 -0.00316 -0.00494 -0.00162 -0.00042 143 2PX -0.00150 0.00258 0.00379 0.00213 -0.00053 144 2PY 0.00098 -0.00132 -0.00600 -0.00249 0.00262 145 2PZ -0.00051 0.00143 0.00241 0.00040 -0.00198 146 3S 0.00214 -0.00368 -0.00726 -0.00447 -0.00090 147 3PX 0.00085 -0.00243 -0.00253 0.00088 -0.00503 148 3PY 0.00014 -0.00061 -0.00592 -0.00186 0.00317 149 3PZ -0.00081 0.00134 0.00148 0.00003 0.00104 150 4XX -0.00030 0.00069 0.00092 -0.00011 0.00026 151 4YY 0.00022 -0.00059 -0.00082 0.00006 -0.00003 152 4ZZ -0.00011 0.00020 0.00015 0.00007 -0.00029 153 4XY -0.00013 -0.00007 -0.00021 -0.00007 0.00022 154 4XZ 0.00006 -0.00001 -0.00004 -0.00004 -0.00048 155 4YZ 0.00009 -0.00026 0.00002 0.00008 0.00009 156 20 O 1S 0.00044 -0.00157 -0.00371 -0.00109 0.00111 157 2S -0.00137 0.00300 0.00679 0.00234 -0.00124 158 2PX 0.00296 -0.01008 -0.01532 -0.00093 0.00048 159 2PY -0.00165 -0.00188 0.00018 0.00206 0.00205 160 2PZ 0.00003 -0.00151 0.00341 -0.00210 0.00841 161 3S -0.00055 0.01055 0.02855 0.00687 -0.01185 162 3PX 0.00206 -0.00959 -0.01531 0.00032 0.00167 163 3PY -0.00172 -0.00105 -0.00127 0.00053 0.00238 164 3PZ -0.00059 -0.00081 0.00060 -0.00217 0.00828 165 4XX 0.00012 -0.00090 -0.00191 -0.00015 0.00081 166 4YY -0.00010 -0.00042 -0.00058 -0.00020 0.00036 167 4ZZ -0.00034 -0.00011 -0.00008 0.00015 0.00070 168 4XY -0.00009 0.00065 0.00087 0.00031 -0.00007 169 4XZ 0.00013 0.00010 0.00037 0.00003 -0.00006 170 4YZ -0.00005 0.00045 0.00045 0.00006 -0.00042 171 21 O 1S 0.00015 0.00042 0.00037 0.00041 -0.00059 172 2S -0.00020 -0.00070 -0.00066 -0.00025 0.00108 173 2PX 0.00393 -0.00729 -0.00858 0.00459 -0.00520 174 2PY -0.00083 -0.00074 0.00008 -0.00242 0.00214 175 2PZ -0.00361 0.00759 0.00808 -0.00167 0.00525 176 3S -0.00062 -0.00499 -0.00697 -0.00506 0.00339 177 3PX 0.00366 -0.00588 -0.00780 0.00547 -0.00518 178 3PY -0.00033 -0.00159 -0.00074 -0.00191 0.00125 179 3PZ -0.00369 0.00831 0.00906 -0.00125 0.00448 180 4XX 0.00027 -0.00037 -0.00026 0.00051 -0.00048 181 4YY 0.00008 0.00010 0.00004 0.00005 -0.00014 182 4ZZ -0.00004 0.00041 0.00041 0.00037 0.00005 183 4XY 0.00015 -0.00024 -0.00029 0.00001 -0.00011 184 4XZ -0.00001 -0.00003 0.00002 -0.00013 -0.00009 185 4YZ 0.00000 0.00006 -0.00011 0.00004 0.00009 186 22 H 1S -0.00114 0.00218 0.00313 -0.00017 0.00208 187 2S -0.00345 0.00717 0.01062 0.00033 0.00672 188 23 H 1S 0.00011 0.00010 -0.00004 0.00019 -0.00255 189 2S -0.00052 0.00167 0.00244 0.00261 -0.00161 21 22 23 24 25 21 3S 0.31661 22 3PX 0.01343 0.08894 23 3PY -0.00454 -0.00399 0.08740 24 3PZ 0.01442 0.00470 -0.00054 0.08364 25 4XX 0.00061 -0.00655 0.00339 0.00441 0.00161 26 4YY -0.00513 0.00060 -0.00599 0.00025 -0.00038 27 4ZZ -0.00144 0.00411 0.00421 -0.00604 -0.00066 28 4XY -0.00145 0.00647 -0.00089 -0.00022 -0.00053 29 4XZ -0.00055 0.00512 -0.00077 0.00403 -0.00012 30 4YZ -0.00172 -0.00046 -0.00034 0.00672 0.00036 31 3 C 1S 0.00743 -0.00123 0.01339 -0.00141 0.00213 32 2S 0.01044 0.00547 -0.04076 0.00468 -0.00499 33 2PX 0.00699 -0.00955 0.01499 -0.00256 0.00014 34 2PY 0.12405 -0.00029 -0.14739 -0.00428 -0.00739 35 2PZ 0.00173 -0.00001 0.00992 -0.00656 -0.00084 36 3S -0.02347 0.00318 -0.02728 0.00286 -0.00733 37 3PX 0.00318 -0.00936 0.00758 -0.00269 0.00053 38 3PY 0.02728 -0.00757 -0.06679 -0.00691 -0.00364 39 3PZ 0.00286 -0.00270 0.00690 -0.00628 -0.00072 40 4XX -0.00733 0.00053 0.00364 -0.00072 0.00003 41 4YY 0.01334 -0.00060 -0.00464 -0.00028 -0.00009 42 4ZZ -0.00345 -0.00042 0.00364 0.00062 0.00031 43 4XY -0.00013 0.00558 -0.00026 0.00008 -0.00041 44 4XZ -0.00019 -0.00054 0.00122 -0.00054 -0.00002 45 4YZ -0.00030 -0.00002 0.00018 0.00516 0.00030 46 4 C 1S -0.00249 -0.00056 -0.00694 -0.00008 0.00016 47 2S -0.01275 -0.00525 0.02183 -0.00677 -0.00042 48 2PX -0.02497 0.01174 -0.01114 0.00008 -0.00365 49 2PY -0.08000 -0.00078 0.05358 -0.00806 -0.00128 50 2PZ 0.03943 0.01384 -0.01822 0.01469 0.00196 51 3S -0.00945 0.01044 0.01954 -0.00764 -0.00068 52 3PX -0.02905 0.00962 -0.00004 0.00018 -0.00402 53 3PY -0.02681 0.01197 0.01613 0.00303 0.00000 54 3PZ 0.03637 0.01674 -0.01327 0.01048 0.00058 55 4XX -0.00264 0.00002 0.00159 -0.00061 -0.00003 56 4YY 0.00575 -0.00022 -0.00556 0.00032 -0.00010 57 4ZZ -0.00201 -0.00031 0.00155 0.00032 0.00014 58 4XY -0.00198 -0.00015 0.00250 -0.00042 0.00020 59 4XZ -0.00035 0.00028 0.00257 0.00025 -0.00013 60 4YZ -0.00156 -0.00036 0.00195 -0.00007 0.00011 61 5 C 1S 0.01276 0.00401 -0.00322 0.00300 -0.00003 62 2S -0.02471 -0.00652 0.00783 -0.00542 0.00016 63 2PX 0.01193 0.00232 0.02237 -0.00004 -0.00104 64 2PY -0.02743 -0.02113 -0.00754 -0.01411 -0.00096 65 2PZ 0.02149 -0.00156 -0.02813 0.00023 0.00004 66 3S -0.06191 -0.03593 0.01390 -0.02411 -0.00046 67 3PX 0.01099 0.00871 0.01969 0.00260 -0.00163 68 3PY -0.02380 -0.01073 0.00107 -0.01506 -0.00205 69 3PZ 0.01168 0.01062 -0.01567 0.00319 0.00065 70 4XX 0.00171 0.00035 -0.00006 0.00046 0.00006 71 4YY 0.00200 -0.00052 -0.00223 -0.00037 0.00001 72 4ZZ -0.00190 0.00053 0.00173 -0.00022 -0.00005 73 4XY 0.00316 -0.00054 0.00070 0.00025 0.00043 74 4XZ 0.00127 -0.00016 0.00043 0.00036 0.00007 75 4YZ 0.00103 0.00135 0.00022 0.00098 -0.00011 76 6 C 1S 0.00807 0.00507 0.00350 0.00772 0.00040 77 2S -0.01543 -0.01254 -0.00783 -0.01716 -0.00111 78 2PX 0.07166 -0.00725 0.01742 0.00501 0.00870 79 2PY 0.00864 0.01112 0.00438 -0.00145 -0.00081 80 2PZ 0.03254 0.03982 0.01673 0.02930 -0.00240 81 3S 0.01325 0.00855 -0.00848 -0.00548 -0.00076 82 3PX 0.04951 -0.01467 0.01147 0.00461 0.00586 83 3PY -0.02284 -0.00355 0.00722 -0.01771 -0.00178 84 3PZ -0.00729 0.00516 -0.00017 0.00544 -0.00163 85 4XX 0.00150 0.00067 0.00085 0.00143 -0.00001 86 4YY -0.00463 -0.00173 0.00016 -0.00177 -0.00013 87 4ZZ 0.00425 0.00267 0.00012 0.00200 0.00034 88 4XY 0.00151 0.00010 -0.00119 0.00006 0.00024 89 4XZ 0.00276 0.00257 0.00113 0.00265 -0.00028 90 4YZ 0.00347 0.00249 0.00223 0.00177 0.00002 91 7 H 1S -0.07034 -0.02243 -0.00897 -0.01991 -0.00107 92 2S -0.07135 -0.03189 -0.01736 -0.02752 -0.00228 93 8 H 1S 0.08698 -0.11387 0.04155 0.02496 0.01312 94 2S 0.00976 -0.09997 0.03169 0.02283 0.01314 95 9 H 1S -0.03330 0.01771 0.01206 -0.00087 -0.00159 96 2S -0.03856 0.02211 0.01847 -0.00802 -0.00110 97 10 H 1S 0.04866 -0.00061 -0.03681 0.00266 -0.00016 98 2S 0.05329 0.00390 -0.04916 0.00733 0.00001 99 11 H 1S 0.00394 0.00100 -0.00013 -0.00072 -0.00012 100 2S 0.00086 -0.00221 0.00083 -0.00433 -0.00076 101 12 H 1S 0.04112 0.02444 0.01411 0.01727 0.00073 102 2S 0.05161 0.03546 0.01672 0.03122 0.00122 103 13 C 1S 0.01271 0.00698 0.00303 -0.00322 -0.00136 104 2S -0.02730 -0.01247 -0.00508 0.00394 0.00219 105 2PX 0.02701 0.00066 0.01966 -0.00522 -0.00744 106 2PY -0.02355 -0.00632 -0.00941 0.00968 0.00215 107 2PZ -0.01480 -0.00749 -0.00328 -0.01192 0.00482 108 3S -0.03283 -0.01724 -0.01615 0.01052 0.00463 109 3PX 0.01694 -0.00040 0.01069 -0.00266 -0.00474 110 3PY -0.01115 -0.00820 -0.00503 0.00539 0.00286 111 3PZ -0.01681 -0.00773 -0.00600 -0.00719 0.00364 112 4XX 0.00053 0.00120 -0.00009 -0.00164 0.00008 113 4YY 0.00010 0.00021 -0.00016 -0.00010 -0.00005 114 4ZZ 0.00097 -0.00054 0.00022 0.00151 -0.00012 115 4XY -0.00252 -0.00016 0.00030 -0.00096 -0.00002 116 4XZ -0.00241 -0.00067 0.00049 0.00008 -0.00026 117 4YZ 0.00406 0.00018 0.00080 -0.00020 -0.00012 118 14 C 1S 0.00506 0.00016 -0.00059 0.00228 -0.00015 119 2S -0.00646 0.00019 -0.00054 -0.00320 0.00025 120 2PX 0.06640 0.00533 0.00025 0.01257 -0.00239 121 2PY 0.01066 -0.00063 0.00522 -0.00323 -0.00105 122 2PZ -0.04807 0.00111 -0.00526 -0.01129 0.00074 123 3S -0.02351 -0.00234 0.00615 -0.01200 0.00063 124 3PX 0.04974 0.00345 0.00337 0.01093 -0.00100 125 3PY 0.01821 -0.00167 0.00512 0.00281 0.00021 126 3PZ -0.03325 -0.00066 0.00081 -0.00581 0.00097 127 4XX -0.00132 0.00064 -0.00024 -0.00021 -0.00006 128 4YY -0.00051 -0.00060 -0.00012 -0.00002 0.00007 129 4ZZ 0.00260 0.00021 0.00006 0.00076 -0.00007 130 4XY 0.00093 0.00002 0.00104 -0.00008 -0.00035 131 4XZ 0.00191 0.00029 -0.00101 0.00045 0.00009 132 4YZ -0.00113 -0.00053 -0.00020 -0.00033 0.00034 133 15 H 1S -0.02191 -0.00374 -0.00556 0.01038 -0.00003 134 2S -0.01600 0.00226 0.00098 0.00217 -0.00259 135 16 H 1S 0.00836 -0.00247 0.00016 0.00378 0.00117 136 2S 0.02173 -0.00375 0.00075 0.00922 0.00199 137 17 H 1S 0.07881 0.02309 0.04112 -0.11026 -0.00783 138 2S -0.00345 0.02447 0.03435 -0.09887 -0.00873 139 18 H 1S -0.02028 -0.00205 0.01691 0.01669 0.00168 140 2S -0.01039 -0.00787 0.02234 0.02286 0.00396 141 19 C 1S 0.00408 0.00122 0.00091 0.00031 -0.00031 142 2S -0.01164 -0.00217 -0.00357 -0.00058 0.00073 143 2PX 0.01697 0.00153 0.00550 0.00192 -0.00097 144 2PY -0.00750 -0.00583 -0.00294 0.00001 0.00137 145 2PZ 0.00015 0.00061 0.00067 -0.00484 -0.00043 146 3S -0.01289 -0.00265 -0.00542 -0.00071 0.00106 147 3PX -0.00459 -0.00042 -0.00044 -0.00325 -0.00011 148 3PY 0.00562 -0.00172 -0.00377 0.00148 0.00128 149 3PZ 0.00581 -0.00013 0.00114 0.00192 -0.00064 150 4XX 0.00219 -0.00008 0.00032 0.00111 -0.00020 151 4YY -0.00107 0.00010 -0.00016 -0.00035 0.00015 152 4ZZ -0.00025 -0.00010 0.00011 -0.00077 -0.00003 153 4XY 0.00194 0.00061 -0.00048 -0.00010 0.00004 154 4XZ -0.00198 -0.00010 -0.00035 -0.00125 0.00006 155 4YZ 0.00025 0.00042 0.00011 0.00107 -0.00010 156 20 O 1S -0.00155 -0.00042 -0.00367 -0.00071 0.00051 157 2S -0.00300 -0.00192 0.00816 0.00097 -0.00101 158 2PX -0.01344 0.00447 -0.01166 -0.01572 0.00387 159 2PY 0.03549 0.01304 0.00112 0.00289 -0.00036 160 2PZ 0.03276 0.00615 0.00409 0.03341 -0.00241 161 3S 0.01109 0.01173 0.01352 -0.00007 -0.00312 162 3PX -0.01575 -0.00004 -0.00815 -0.01213 0.00320 163 3PY 0.02545 0.00761 0.00040 0.00170 -0.00004 164 3PZ 0.02361 0.00191 0.00476 0.02472 -0.00227 165 4XX -0.00072 -0.00083 -0.00053 0.00058 0.00032 166 4YY -0.00274 -0.00091 -0.00032 -0.00001 0.00003 167 4ZZ -0.00033 -0.00005 0.00009 -0.00031 -0.00004 168 4XY 0.00088 -0.00015 0.00069 0.00047 -0.00017 169 4XZ -0.00093 -0.00011 0.00013 0.00010 -0.00010 170 4YZ -0.00078 -0.00027 0.00010 -0.00133 0.00000 171 21 O 1S -0.00489 -0.00124 0.00170 -0.00039 -0.00012 172 2S 0.01225 0.00373 -0.00436 0.00091 0.00034 173 2PX -0.03592 -0.00295 0.00522 -0.00687 0.00105 174 2PY 0.01185 0.00708 -0.00814 0.00425 0.00003 175 2PZ 0.03075 -0.00085 0.00402 0.00184 -0.00118 176 3S 0.01358 0.00142 -0.00753 0.00147 0.00070 177 3PX -0.02874 -0.00212 0.00357 -0.00617 0.00108 178 3PY 0.00689 0.00480 -0.00664 0.00281 0.00013 179 3PZ 0.03049 0.00030 0.00307 0.00230 -0.00099 180 4XX -0.00159 0.00004 0.00025 -0.00035 0.00000 181 4YY 0.00021 0.00025 -0.00046 0.00005 0.00003 182 4ZZ 0.00074 -0.00005 0.00043 0.00006 0.00003 183 4XY -0.00152 -0.00010 0.00002 -0.00013 0.00007 184 4XZ 0.00053 0.00008 -0.00030 -0.00008 0.00001 185 4YZ 0.00006 -0.00024 0.00008 -0.00010 0.00005 186 22 H 1S 0.01396 0.00034 0.00268 0.00684 -0.00083 187 2S 0.03205 0.00214 0.00669 0.01308 -0.00196 188 23 H 1S -0.00594 -0.00051 -0.00054 -0.00588 0.00010 189 2S -0.00472 0.00073 0.00161 -0.00809 0.00038 26 27 28 29 30 26 4YY 0.00123 27 4ZZ -0.00029 0.00156 28 4XY 0.00020 0.00031 0.00089 29 4XZ 0.00003 0.00001 0.00040 0.00065 30 4YZ 0.00016 -0.00052 0.00001 0.00032 0.00095 31 3 C 1S -0.00691 0.00191 -0.00027 -0.00003 -0.00016 32 2S 0.01194 -0.00471 0.00034 0.00021 0.00014 33 2PX -0.00050 -0.00083 -0.01106 -0.00040 0.00058 34 2PY 0.00832 -0.00779 0.00012 -0.00087 -0.00013 35 2PZ -0.00005 -0.00005 0.00061 -0.00033 -0.01102 36 3S 0.01334 -0.00345 0.00013 -0.00019 0.00030 37 3PX -0.00060 -0.00042 -0.00558 -0.00055 0.00002 38 3PY 0.00464 -0.00364 -0.00026 -0.00122 0.00018 39 3PZ -0.00028 0.00062 -0.00008 -0.00054 -0.00516 40 4XX -0.00009 0.00031 0.00041 -0.00002 -0.00030 41 4YY -0.00007 -0.00023 -0.00008 -0.00008 -0.00007 42 4ZZ -0.00023 0.00014 -0.00029 0.00004 0.00041 43 4XY 0.00008 0.00029 0.00073 0.00033 -0.00011 44 4XZ -0.00008 0.00004 -0.00033 -0.00005 -0.00025 45 4YZ 0.00007 -0.00041 -0.00011 0.00025 0.00079 46 4 C 1S -0.00049 -0.00026 0.00116 0.00026 0.00106 47 2S 0.00081 0.00065 -0.00266 -0.00086 -0.00215 48 2PX 0.00065 0.00200 0.00330 0.00015 0.00485 49 2PY 0.00189 0.00081 -0.00360 -0.00083 -0.00279 50 2PZ -0.00247 -0.00116 0.00442 0.00124 0.00362 51 3S 0.00049 0.00034 -0.00074 -0.00067 -0.00239 52 3PX 0.00173 0.00215 0.00167 0.00003 0.00205 53 3PY 0.00037 -0.00033 0.00002 0.00076 -0.00053 54 3PZ -0.00042 -0.00125 0.00246 0.00127 0.00114 55 4XX 0.00006 0.00010 0.00019 -0.00006 -0.00022 56 4YY 0.00009 -0.00023 0.00016 0.00006 0.00012 57 4ZZ -0.00005 0.00002 -0.00019 -0.00004 0.00025 58 4XY -0.00026 0.00012 0.00005 -0.00001 0.00011 59 4XZ 0.00024 0.00004 -0.00006 0.00006 -0.00007 60 4YZ -0.00023 0.00014 0.00017 -0.00001 0.00011 61 5 C 1S -0.00013 -0.00007 -0.00012 0.00034 -0.00016 62 2S 0.00028 -0.00015 0.00054 -0.00061 0.00069 63 2PX 0.00171 -0.00005 0.00063 0.00073 -0.00022 64 2PY 0.00189 -0.00125 0.00033 -0.00126 -0.00093 65 2PZ 0.00034 -0.00056 -0.00079 -0.00052 -0.00099 66 3S 0.00085 0.00166 -0.00174 -0.00292 0.00025 67 3PX 0.00143 0.00045 0.00133 0.00088 -0.00013 68 3PY 0.00180 0.00059 -0.00012 -0.00124 -0.00139 69 3PZ 0.00018 -0.00151 0.00093 0.00014 -0.00026 70 4XX 0.00000 -0.00007 -0.00001 0.00001 -0.00005 71 4YY -0.00009 0.00003 0.00007 0.00004 0.00002 72 4ZZ 0.00003 0.00008 -0.00016 -0.00002 -0.00011 73 4XY -0.00006 -0.00040 -0.00004 0.00000 -0.00006 74 4XZ -0.00001 -0.00004 -0.00014 0.00002 -0.00013 75 4YZ 0.00010 -0.00011 0.00020 -0.00009 0.00019 76 6 C 1S 0.00066 -0.00193 0.00036 -0.00028 0.00043 77 2S -0.00161 0.00383 -0.00095 0.00057 -0.00131 78 2PX 0.00031 -0.00968 -0.00075 -0.00042 -0.00132 79 2PY -0.00172 0.00408 -0.00158 0.00099 -0.00070 80 2PZ 0.00373 -0.00456 0.00273 -0.00335 0.00275 81 3S -0.00258 0.00336 0.00144 0.00060 -0.00064 82 3PX -0.00026 -0.00567 -0.00151 0.00016 -0.00078 83 3PY -0.00013 0.00314 -0.00105 -0.00100 -0.00167 84 3PZ 0.00133 -0.00042 -0.00007 -0.00128 0.00106 85 4XX 0.00005 -0.00011 0.00001 -0.00005 0.00009 86 4YY 0.00035 -0.00012 0.00008 -0.00025 0.00006 87 4ZZ -0.00027 -0.00016 0.00007 0.00033 0.00005 88 4XY -0.00006 -0.00026 -0.00006 -0.00008 -0.00005 89 4XZ -0.00006 0.00023 0.00010 0.00020 0.00018 90 4YZ -0.00004 -0.00020 0.00004 -0.00006 0.00002 91 7 H 1S 0.00654 -0.00226 0.00353 -0.00070 0.00328 92 2S 0.00714 -0.00258 0.00143 -0.00284 0.00149 93 8 H 1S -0.00578 -0.00705 -0.00990 -0.00626 0.00220 94 2S -0.00444 -0.00741 -0.00889 -0.00503 0.00252 95 9 H 1S 0.00270 0.00160 0.00756 0.00078 -0.00233 96 2S -0.00043 0.00324 0.00705 0.00066 -0.00265 97 10 H 1S -0.00012 -0.00079 0.00162 0.00031 0.00123 98 2S 0.00025 -0.00199 0.00254 0.00110 0.00178 99 11 H 1S -0.00007 0.00081 -0.00086 0.00019 -0.00072 100 2S -0.00031 0.00187 -0.00188 0.00024 -0.00174 101 12 H 1S 0.00006 -0.00217 0.00056 -0.00043 0.00069 102 2S -0.00009 -0.00316 0.00134 0.00063 0.00166 103 13 C 1S 0.00003 0.00050 0.00038 0.00042 -0.00008 104 2S -0.00022 -0.00107 -0.00071 -0.00107 0.00035 105 2PX 0.00284 0.00457 0.00066 0.00081 0.00036 106 2PY -0.00071 -0.00135 -0.00040 -0.00036 -0.00022 107 2PZ -0.00169 -0.00251 -0.00003 0.00008 -0.00084 108 3S -0.00125 -0.00270 -0.00136 -0.00062 0.00098 109 3PX 0.00209 0.00276 0.00007 0.00061 0.00028 110 3PY -0.00033 -0.00257 -0.00068 -0.00055 0.00030 111 3PZ -0.00131 -0.00178 -0.00051 -0.00031 -0.00062 112 4XX -0.00006 -0.00011 0.00012 0.00013 -0.00010 113 4YY 0.00005 0.00000 -0.00001 -0.00004 0.00003 114 4ZZ 0.00008 0.00012 -0.00004 -0.00001 0.00002 115 4XY -0.00005 0.00006 -0.00003 -0.00005 -0.00003 116 4XZ 0.00009 0.00026 -0.00001 -0.00010 0.00002 117 4YZ 0.00007 0.00005 0.00007 0.00011 -0.00001 118 14 C 1S 0.00001 -0.00016 0.00002 0.00023 0.00005 119 2S -0.00008 0.00035 0.00012 -0.00039 -0.00009 120 2PX 0.00133 0.00044 0.00015 0.00156 0.00041 121 2PY 0.00075 0.00031 -0.00039 -0.00014 0.00071 122 2PZ -0.00048 -0.00004 -0.00053 -0.00103 -0.00021 123 3S -0.00002 -0.00020 0.00068 -0.00133 -0.00091 124 3PX 0.00067 -0.00017 0.00054 0.00122 0.00033 125 3PY 0.00047 -0.00081 -0.00060 0.00003 0.00057 126 3PZ -0.00066 -0.00019 0.00011 -0.00086 -0.00004 127 4XX 0.00003 -0.00002 -0.00007 0.00001 -0.00002 128 4YY -0.00001 -0.00003 0.00001 -0.00003 0.00003 129 4ZZ 0.00001 0.00003 0.00004 0.00007 0.00001 130 4XY 0.00013 0.00023 0.00004 0.00002 0.00005 131 4XZ -0.00005 -0.00006 0.00000 0.00002 0.00000 132 4YZ -0.00013 -0.00018 0.00001 -0.00002 -0.00007 133 15 H 1S 0.00008 0.00030 -0.00049 -0.00093 0.00025 134 2S 0.00051 0.00254 0.00004 -0.00077 -0.00041 135 16 H 1S -0.00054 -0.00040 0.00033 0.00018 -0.00017 136 2S -0.00065 -0.00129 -0.00003 0.00048 0.00043 137 17 H 1S -0.00511 0.01314 0.00169 -0.00470 -0.01047 138 2S -0.00337 0.01364 0.00232 -0.00364 -0.00946 139 18 H 1S 0.00190 -0.00097 -0.00208 0.00076 0.00760 140 2S -0.00145 -0.00103 -0.00259 0.00070 0.00746 141 19 C 1S 0.00000 0.00011 -0.00001 0.00012 0.00000 142 2S -0.00023 -0.00036 0.00000 -0.00023 -0.00009 143 2PX 0.00021 0.00065 0.00000 0.00023 0.00020 144 2PY -0.00013 -0.00087 -0.00032 -0.00014 0.00001 145 2PZ 0.00010 0.00016 0.00004 0.00011 -0.00009 146 3S -0.00024 -0.00076 0.00002 -0.00033 -0.00014 147 3PX -0.00020 0.00032 -0.00003 -0.00014 0.00003 148 3PY -0.00032 -0.00110 -0.00037 -0.00001 0.00000 149 3PZ 0.00019 0.00051 -0.00001 0.00010 0.00010 150 4XX 0.00009 0.00017 0.00000 0.00003 0.00004 151 4YY -0.00006 -0.00011 -0.00001 -0.00003 0.00000 152 4ZZ 0.00001 -0.00001 0.00001 0.00002 -0.00002 153 4XY -0.00004 -0.00009 -0.00002 0.00003 -0.00001 154 4XZ -0.00001 -0.00008 0.00001 -0.00001 -0.00004 155 4YZ 0.00003 0.00009 0.00000 -0.00001 0.00003 156 20 O 1S -0.00008 -0.00048 -0.00014 -0.00004 -0.00009 157 2S 0.00029 0.00113 0.00024 -0.00001 0.00023 158 2PX -0.00161 -0.00363 -0.00018 -0.00019 -0.00050 159 2PY -0.00047 -0.00057 -0.00002 0.00045 0.00027 160 2PZ 0.00108 0.00235 -0.00008 0.00013 0.00117 161 3S 0.00022 0.00269 0.00112 0.00009 0.00005 162 3PX -0.00123 -0.00273 -0.00027 -0.00016 -0.00031 163 3PY -0.00027 -0.00060 -0.00008 0.00037 0.00016 164 3PZ 0.00116 0.00196 -0.00018 0.00011 0.00101 165 4XX -0.00008 -0.00019 -0.00006 -0.00002 0.00002 166 4YY 0.00004 0.00003 -0.00001 -0.00002 0.00002 167 4ZZ 0.00002 -0.00001 -0.00001 0.00003 0.00001 168 4XY 0.00006 0.00016 0.00001 0.00001 0.00002 169 4XZ 0.00002 0.00010 0.00001 -0.00002 0.00002 170 4YZ 0.00001 -0.00003 0.00002 0.00000 -0.00003 171 21 O 1S 0.00003 0.00011 0.00017 -0.00006 -0.00003 172 2S -0.00012 -0.00034 -0.00034 0.00013 -0.00002 173 2PX -0.00047 -0.00047 0.00025 -0.00064 -0.00013 174 2PY -0.00019 -0.00049 -0.00005 0.00020 -0.00009 175 2PZ 0.00025 0.00073 0.00016 0.00038 0.00034 176 3S -0.00016 -0.00058 -0.00126 0.00016 0.00041 177 3PX -0.00051 -0.00048 0.00023 -0.00058 -0.00025 178 3PY -0.00027 -0.00030 -0.00013 0.00013 -0.00005 179 3PZ 0.00025 0.00052 0.00030 0.00046 0.00017 180 4XX -0.00003 0.00005 0.00004 -0.00004 -0.00003 181 4YY -0.00003 -0.00003 0.00002 -0.00001 -0.00003 182 4ZZ 0.00000 -0.00004 0.00003 0.00002 -0.00004 183 4XY -0.00004 -0.00004 0.00002 -0.00002 -0.00001 184 4XZ -0.00001 -0.00001 -0.00001 0.00001 -0.00001 185 4YZ -0.00003 -0.00001 0.00001 -0.00001 -0.00001 186 22 H 1S 0.00030 0.00070 0.00000 0.00015 0.00026 187 2S 0.00080 0.00139 0.00004 0.00051 0.00047 188 23 H 1S -0.00005 -0.00019 0.00003 0.00000 -0.00018 189 2S -0.00008 -0.00058 0.00004 0.00012 -0.00031 31 32 33 34 35 31 3 C 1S 2.05093 32 2S -0.05356 0.30675 33 2PX 0.00216 -0.00247 0.39946 34 2PY 0.00197 -0.00049 0.00273 0.38112 35 2PZ 0.00106 -0.00015 -0.00826 0.00398 0.40015 36 3S -0.18822 0.28344 0.02739 0.00449 0.02951 37 3PX -0.00084 -0.00408 0.18488 0.00135 0.00023 38 3PY -0.00045 -0.00297 0.00883 0.17478 0.00087 39 3PZ 0.00065 -0.00479 0.00274 0.00166 0.17903 40 4XX -0.01716 -0.00165 -0.01424 -0.00838 0.01103 41 4YY -0.01550 -0.00526 0.00118 0.01525 0.00028 42 4ZZ -0.01720 -0.00155 0.00941 -0.01006 -0.01441 43 4XY -0.00095 0.00184 -0.01373 -0.00048 0.00100 44 4XZ 0.00087 -0.00221 0.01148 0.00052 0.00893 45 4YZ -0.00108 0.00202 0.00121 -0.00053 -0.01458 46 4 C 1S 0.01244 -0.02396 -0.04790 0.02375 -0.04592 47 2S -0.02357 0.03949 0.10349 -0.04948 0.09405 48 2PX 0.03607 -0.07420 -0.10582 0.08845 -0.13905 49 2PY -0.02998 0.05501 0.09324 -0.03186 0.08291 50 2PZ 0.04416 -0.09015 -0.15608 0.07090 -0.13091 51 3S 0.00108 0.01380 0.06880 -0.03175 0.09339 52 3PX 0.00169 -0.01259 -0.04389 0.03958 -0.03897 53 3PY -0.00483 0.01502 0.00853 -0.01131 0.01734 54 3PZ 0.00524 -0.01805 -0.05917 0.02975 -0.04187 55 4XX -0.00217 0.00325 -0.00835 -0.00373 0.00582 56 4YY 0.00156 -0.00345 -0.00282 0.00945 -0.00289 57 4ZZ -0.00143 0.00169 0.00375 -0.00316 -0.00993 58 4XY 0.00239 -0.00462 -0.00337 -0.00344 -0.00553 59 4XZ -0.00437 0.00808 0.00315 -0.00565 0.00345 60 4YZ 0.00280 -0.00538 -0.00632 -0.00256 -0.00441 61 5 C 1S -0.00306 0.00645 0.00664 -0.00144 0.01299 62 2S 0.00583 -0.01548 -0.01796 0.00334 -0.03365 63 2PX -0.00801 0.01869 -0.01458 -0.00706 0.02312 64 2PY -0.00176 0.00610 0.00155 0.00385 0.01219 65 2PZ -0.01006 0.02653 0.04034 -0.00504 0.03950 66 3S 0.00444 -0.01031 0.01306 -0.01033 -0.02963 67 3PX -0.00641 0.01376 -0.02221 -0.00644 0.01983 68 3PY -0.00522 0.00969 0.01513 0.00586 0.03845 69 3PZ -0.00358 0.00673 -0.00045 0.00697 0.01134 70 4XX -0.00080 0.00130 0.00055 -0.00089 0.00258 71 4YY 0.00084 -0.00166 -0.00297 0.00122 -0.00318 72 4ZZ -0.00123 0.00202 0.00498 -0.00142 0.00489 73 4XY -0.00009 0.00010 0.00083 -0.00141 0.00066 74 4XZ -0.00097 0.00212 0.00441 -0.00173 0.00494 75 4YZ 0.00088 -0.00188 -0.00294 0.00218 -0.00269 76 6 C 1S -0.00268 0.00477 0.00575 0.00391 0.00545 77 2S 0.00518 -0.00902 -0.00901 -0.00924 -0.01011 78 2PX -0.00449 0.01318 0.01475 -0.01091 0.01766 79 2PY -0.00369 0.00692 0.01711 -0.01170 0.01848 80 2PZ -0.00385 0.00530 0.00024 0.02809 -0.00079 81 3S 0.01311 -0.02268 -0.06530 -0.01718 -0.04682 82 3PX -0.00380 0.00985 0.02459 -0.01252 0.01384 83 3PY -0.00348 0.00517 0.01161 -0.00780 0.02513 84 3PZ -0.00236 0.00299 0.01822 0.01600 0.00413 85 4XX -0.00035 0.00054 0.00036 -0.00008 0.00076 86 4YY -0.00016 0.00029 -0.00029 0.00184 -0.00088 87 4ZZ 0.00006 -0.00012 0.00036 -0.00130 0.00025 88 4XY 0.00019 -0.00042 0.00099 0.00100 -0.00074 89 4XZ -0.00011 0.00015 -0.00019 -0.00036 0.00048 90 4YZ 0.00014 -0.00067 -0.00117 0.00007 -0.00095 91 7 H 1S -0.00735 0.01455 0.00327 0.03619 0.00280 92 2S -0.00920 0.01851 0.01493 0.05934 0.01380 93 8 H 1S 0.00849 -0.02092 0.02233 -0.02680 -0.00813 94 2S 0.01082 -0.02314 0.03249 -0.05105 -0.01880 95 9 H 1S -0.05287 0.10266 -0.24468 -0.08049 0.06953 96 2S -0.00681 0.02188 -0.21796 -0.06588 0.06412 97 10 H 1S 0.01192 -0.02350 -0.02591 0.03151 -0.02255 98 2S 0.01495 -0.02651 -0.05281 0.05872 -0.04426 99 11 H 1S -0.00724 0.01592 0.02366 -0.01142 0.02600 100 2S -0.00969 0.02215 0.04597 -0.01668 0.05317 101 12 H 1S -0.00076 0.00121 0.00236 0.00106 0.00145 102 2S -0.00031 0.00002 -0.00181 0.00123 -0.00429 103 13 C 1S -0.00111 0.00217 0.00250 0.00146 0.00247 104 2S 0.00181 -0.00414 -0.00432 -0.00201 -0.00326 105 2PX -0.00869 0.01777 0.02088 0.00592 0.01049 106 2PY 0.00054 -0.00136 0.00079 0.00077 0.00034 107 2PZ 0.00636 -0.01399 -0.01474 -0.00442 -0.01052 108 3S 0.00590 -0.00783 -0.01472 -0.00700 -0.01729 109 3PX -0.00658 0.01730 0.01932 0.00217 0.01182 110 3PY 0.00087 -0.00302 0.00355 0.00163 -0.00358 111 3PZ 0.00574 -0.00704 -0.00955 -0.00872 -0.00538 112 4XX -0.00012 0.00019 0.00068 0.00028 -0.00014 113 4YY 0.00005 0.00008 -0.00046 0.00026 0.00027 114 4ZZ -0.00043 0.00076 0.00081 0.00015 0.00080 115 4XY 0.00017 -0.00072 -0.00117 0.00033 0.00008 116 4XZ -0.00013 0.00013 0.00000 0.00030 -0.00001 117 4YZ -0.00020 0.00039 0.00086 0.00029 0.00017 118 14 C 1S -0.00252 0.00388 0.00833 -0.00134 -0.00374 119 2S 0.00480 -0.00790 -0.01838 0.00289 0.00643 120 2PX -0.00742 0.02077 0.02875 -0.00193 -0.00451 121 2PY -0.00329 0.00691 0.01257 -0.00483 -0.00858 122 2PZ 0.00118 -0.00214 -0.00752 -0.00437 -0.00897 123 3S 0.00752 -0.01862 -0.03652 0.00836 0.02679 124 3PX -0.00620 0.00786 0.01115 0.00189 -0.00121 125 3PY -0.00413 0.00703 0.02235 -0.00382 -0.01032 126 3PZ 0.00045 -0.00999 -0.01893 -0.00287 -0.00721 127 4XX -0.00102 0.00157 0.00369 -0.00007 -0.00053 128 4YY 0.00005 -0.00062 -0.00094 0.00025 -0.00026 129 4ZZ -0.00016 -0.00009 -0.00063 0.00044 0.00031 130 4XY -0.00019 0.00037 0.00065 0.00021 0.00053 131 4XZ -0.00002 0.00007 -0.00012 -0.00013 -0.00085 132 4YZ 0.00076 -0.00131 -0.00182 -0.00009 0.00048 133 15 H 1S -0.00055 0.00176 0.00018 -0.00125 0.00333 134 2S -0.00210 0.00548 0.00032 -0.00297 0.01127 135 16 H 1S 0.00421 -0.00921 -0.01301 0.00258 0.00493 136 2S 0.00015 -0.00447 0.00105 -0.00321 -0.01332 137 17 H 1S 0.00750 -0.01927 -0.00768 -0.02963 0.02138 138 2S 0.00827 -0.01896 -0.02006 -0.05420 0.03577 139 18 H 1S -0.05232 0.10153 0.05698 -0.09043 -0.24610 140 2S -0.00563 0.02059 0.05728 -0.07744 -0.22661 141 19 C 1S -0.00054 0.00085 0.00145 -0.00079 0.00008 142 2S 0.00146 -0.00316 -0.00494 0.00162 -0.00042 143 2PX -0.00150 0.00258 0.00379 -0.00213 -0.00053 144 2PY -0.00098 0.00132 0.00601 -0.00249 -0.00262 145 2PZ -0.00051 0.00143 0.00241 -0.00040 -0.00198 146 3S 0.00214 -0.00368 -0.00726 0.00447 -0.00090 147 3PX 0.00085 -0.00243 -0.00253 -0.00088 -0.00503 148 3PY -0.00014 0.00061 0.00592 -0.00186 -0.00317 149 3PZ -0.00081 0.00134 0.00148 -0.00003 0.00104 150 4XX -0.00030 0.00069 0.00092 0.00011 0.00026 151 4YY 0.00022 -0.00059 -0.00082 -0.00006 -0.00003 152 4ZZ -0.00011 0.00020 0.00015 -0.00007 -0.00029 153 4XY 0.00013 0.00007 0.00021 -0.00007 -0.00022 154 4XZ 0.00006 -0.00001 -0.00004 0.00004 -0.00048 155 4YZ -0.00009 0.00026 -0.00002 0.00008 -0.00009 156 20 O 1S 0.00015 0.00042 0.00037 -0.00041 -0.00059 157 2S -0.00021 -0.00070 -0.00066 0.00025 0.00108 158 2PX 0.00393 -0.00729 -0.00858 -0.00459 -0.00520 159 2PY 0.00083 0.00074 -0.00008 -0.00242 -0.00214 160 2PZ -0.00361 0.00760 0.00808 0.00167 0.00525 161 3S -0.00062 -0.00499 -0.00697 0.00506 0.00339 162 3PX 0.00366 -0.00589 -0.00780 -0.00547 -0.00518 163 3PY 0.00033 0.00159 0.00074 -0.00191 -0.00125 164 3PZ -0.00369 0.00831 0.00906 0.00125 0.00448 165 4XX 0.00027 -0.00037 -0.00026 -0.00051 -0.00048 166 4YY 0.00008 0.00010 0.00004 -0.00005 -0.00014 167 4ZZ -0.00004 0.00041 0.00041 -0.00037 0.00005 168 4XY -0.00015 0.00024 0.00029 0.00001 0.00011 169 4XZ -0.00001 -0.00003 0.00002 0.00013 -0.00009 170 4YZ 0.00000 -0.00006 0.00011 0.00004 -0.00009 171 21 O 1S 0.00044 -0.00157 -0.00371 0.00109 0.00111 172 2S -0.00137 0.00300 0.00679 -0.00234 -0.00124 173 2PX 0.00296 -0.01008 -0.01532 0.00093 0.00048 174 2PY 0.00165 0.00188 -0.00018 0.00206 -0.00205 175 2PZ 0.00003 -0.00152 0.00341 0.00211 0.00841 176 3S -0.00055 0.01056 0.02855 -0.00687 -0.01185 177 3PX 0.00206 -0.00959 -0.01531 -0.00032 0.00167 178 3PY 0.00172 0.00106 0.00127 0.00053 -0.00238 179 3PZ -0.00059 -0.00081 0.00060 0.00217 0.00828 180 4XX 0.00012 -0.00090 -0.00191 0.00015 0.00081 181 4YY -0.00010 -0.00042 -0.00058 0.00020 0.00036 182 4ZZ -0.00034 -0.00011 -0.00008 -0.00015 0.00070 183 4XY 0.00009 -0.00065 -0.00087 0.00031 0.00007 184 4XZ 0.00013 0.00010 0.00037 -0.00003 -0.00006 185 4YZ 0.00005 -0.00045 -0.00045 0.00006 0.00042 186 22 H 1S -0.00114 0.00218 0.00313 0.00017 0.00208 187 2S -0.00345 0.00717 0.01062 -0.00033 0.00672 188 23 H 1S 0.00011 0.00010 -0.00004 -0.00019 -0.00255 189 2S -0.00052 0.00167 0.00244 -0.00261 -0.00161 36 37 38 39 40 36 3S 0.31662 37 3PX 0.01343 0.08894 38 3PY 0.00454 0.00399 0.08740 39 3PZ 0.01442 0.00470 0.00054 0.08364 40 4XX 0.00061 -0.00655 -0.00340 0.00441 0.00161 41 4YY -0.00513 0.00060 0.00599 0.00026 -0.00038 42 4ZZ -0.00144 0.00411 -0.00421 -0.00604 -0.00066 43 4XY 0.00145 -0.00648 -0.00089 0.00022 0.00053 44 4XZ -0.00055 0.00512 0.00077 0.00403 -0.00012 45 4YZ 0.00172 0.00046 -0.00034 -0.00671 -0.00036 46 4 C 1S 0.00574 -0.00940 0.00508 -0.00844 -0.00124 47 2S 0.02217 0.03227 -0.00884 0.03021 0.00156 48 2PX -0.05715 -0.05670 0.04983 -0.07258 0.00791 49 2PY 0.11779 0.04712 0.00331 0.04276 0.00282 50 2PZ -0.11981 -0.07740 0.03349 -0.05936 -0.00508 51 3S -0.00960 0.01393 -0.00118 0.02438 0.00363 52 3PX 0.01346 -0.02374 0.02542 -0.02246 0.00668 53 3PY 0.02719 0.00357 -0.00175 0.00470 0.00209 54 3PZ -0.03146 -0.02816 0.00868 -0.01694 -0.00403 55 4XX 0.00542 -0.00302 -0.00205 0.00314 0.00072 56 4YY -0.00724 -0.00228 0.00365 -0.00214 -0.00025 57 4ZZ 0.00263 0.00258 -0.00115 -0.00367 -0.00050 58 4XY -0.00422 -0.00160 -0.00156 -0.00259 0.00023 59 4XZ 0.01029 0.00109 -0.00312 0.00117 0.00024 60 4YZ -0.00641 -0.00361 -0.00078 -0.00221 0.00007 61 5 C 1S 0.00807 0.00507 -0.00350 0.00772 0.00040 62 2S -0.01543 -0.01254 0.00783 -0.01716 -0.00111 63 2PX 0.07166 -0.00725 -0.01742 0.00501 0.00869 64 2PY -0.00865 -0.01113 0.00438 0.00144 0.00081 65 2PZ 0.03254 0.03982 -0.01673 0.02931 -0.00240 66 3S 0.01325 0.00855 0.00848 -0.00547 -0.00076 67 3PX 0.04952 -0.01467 -0.01147 0.00461 0.00586 68 3PY 0.02284 0.00355 0.00722 0.01771 0.00178 69 3PZ -0.00729 0.00516 0.00016 0.00544 -0.00163 70 4XX 0.00150 0.00067 -0.00085 0.00143 -0.00001 71 4YY -0.00463 -0.00173 -0.00016 -0.00177 -0.00013 72 4ZZ 0.00425 0.00267 -0.00012 0.00200 0.00034 73 4XY -0.00151 -0.00010 -0.00119 -0.00006 -0.00024 74 4XZ 0.00276 0.00257 -0.00113 0.00265 -0.00028 75 4YZ -0.00347 -0.00249 0.00223 -0.00177 -0.00002 76 6 C 1S 0.01276 0.00401 0.00322 0.00300 -0.00003 77 2S -0.02471 -0.00652 -0.00782 -0.00543 0.00016 78 2PX 0.01193 0.00232 -0.02237 -0.00004 -0.00104 79 2PY 0.02743 0.02113 -0.00754 0.01411 0.00096 80 2PZ 0.02149 -0.00156 0.02812 0.00024 0.00004 81 3S -0.06192 -0.03593 -0.01390 -0.02412 -0.00046 82 3PX 0.01099 0.00871 -0.01969 0.00260 -0.00163 83 3PY 0.02380 0.01073 0.00107 0.01506 0.00205 84 3PZ 0.01168 0.01061 0.01567 0.00320 0.00065 85 4XX 0.00171 0.00035 0.00006 0.00046 0.00006 86 4YY 0.00200 -0.00052 0.00223 -0.00037 0.00001 87 4ZZ -0.00190 0.00053 -0.00173 -0.00022 -0.00005 88 4XY -0.00316 0.00054 0.00070 -0.00025 -0.00043 89 4XZ 0.00127 -0.00016 -0.00043 0.00036 0.00007 90 4YZ -0.00103 -0.00135 0.00022 -0.00098 0.00011 91 7 H 1S 0.04866 -0.00062 0.03681 0.00266 -0.00016 92 2S 0.05329 0.00390 0.04916 0.00734 0.00001 93 8 H 1S -0.03329 0.01771 -0.01206 -0.00087 -0.00159 94 2S -0.03856 0.02212 -0.01847 -0.00802 -0.00110 95 9 H 1S 0.08698 -0.11387 -0.04156 0.02494 0.01312 96 2S 0.00976 -0.09997 -0.03170 0.02282 0.01314 97 10 H 1S -0.07034 -0.02243 0.00898 -0.01991 -0.00107 98 2S -0.07135 -0.03188 0.01736 -0.02752 -0.00228 99 11 H 1S 0.04112 0.02444 -0.01411 0.01728 0.00073 100 2S 0.05161 0.03546 -0.01672 0.03123 0.00122 101 12 H 1S 0.00394 0.00101 0.00013 -0.00072 -0.00012 102 2S 0.00086 -0.00221 -0.00083 -0.00433 -0.00076 103 13 C 1S 0.00506 0.00016 0.00059 0.00228 -0.00015 104 2S -0.00646 0.00019 0.00054 -0.00320 0.00025 105 2PX 0.06640 0.00533 -0.00025 0.01256 -0.00239 106 2PY -0.01067 0.00062 0.00521 0.00323 0.00105 107 2PZ -0.04808 0.00111 0.00526 -0.01129 0.00074 108 3S -0.02351 -0.00234 -0.00615 -0.01200 0.00063 109 3PX 0.04974 0.00345 -0.00337 0.01093 -0.00100 110 3PY -0.01821 0.00167 0.00512 -0.00281 -0.00021 111 3PZ -0.03325 -0.00066 -0.00081 -0.00581 0.00097 112 4XX -0.00132 0.00064 0.00024 -0.00021 -0.00006 113 4YY -0.00051 -0.00060 0.00012 -0.00002 0.00007 114 4ZZ 0.00260 0.00021 -0.00006 0.00076 -0.00007 115 4XY -0.00093 -0.00002 0.00104 0.00008 0.00035 116 4XZ 0.00191 0.00029 0.00101 0.00045 0.00009 117 4YZ 0.00113 0.00053 -0.00020 0.00033 -0.00034 118 14 C 1S 0.01272 0.00698 -0.00303 -0.00322 -0.00136 119 2S -0.02731 -0.01248 0.00508 0.00394 0.00219 120 2PX 0.02701 0.00066 -0.01966 -0.00522 -0.00744 121 2PY 0.02356 0.00632 -0.00941 -0.00968 -0.00215 122 2PZ -0.01480 -0.00749 0.00328 -0.01192 0.00482 123 3S -0.03284 -0.01725 0.01615 0.01053 0.00463 124 3PX 0.01695 -0.00040 -0.01069 -0.00266 -0.00474 125 3PY 0.01115 0.00820 -0.00503 -0.00539 -0.00286 126 3PZ -0.01681 -0.00773 0.00600 -0.00719 0.00364 127 4XX 0.00053 0.00120 0.00009 -0.00164 0.00008 128 4YY 0.00010 0.00021 0.00016 -0.00010 -0.00005 129 4ZZ 0.00097 -0.00054 -0.00022 0.00151 -0.00012 130 4XY 0.00252 0.00016 0.00030 0.00096 0.00002 131 4XZ -0.00241 -0.00067 -0.00049 0.00008 -0.00026 132 4YZ -0.00406 -0.00018 0.00080 0.00020 0.00012 133 15 H 1S 0.00836 -0.00247 -0.00017 0.00378 0.00117 134 2S 0.02173 -0.00375 -0.00075 0.00921 0.00199 135 16 H 1S -0.02192 -0.00374 0.00556 0.01039 -0.00003 136 2S -0.01601 0.00225 -0.00098 0.00217 -0.00259 137 17 H 1S -0.02029 -0.00205 -0.01691 0.01669 0.00168 138 2S -0.01040 -0.00786 -0.02235 0.02286 0.00396 139 18 H 1S 0.07881 0.02310 -0.04111 -0.11026 -0.00783 140 2S -0.00345 0.02448 -0.03434 -0.09887 -0.00873 141 19 C 1S 0.00408 0.00122 -0.00091 0.00031 -0.00031 142 2S -0.01164 -0.00217 0.00357 -0.00058 0.00073 143 2PX 0.01698 0.00153 -0.00550 0.00192 -0.00097 144 2PY 0.00750 0.00584 -0.00294 -0.00001 -0.00137 145 2PZ 0.00015 0.00061 -0.00067 -0.00484 -0.00043 146 3S -0.01289 -0.00265 0.00542 -0.00071 0.00106 147 3PX -0.00459 -0.00042 0.00044 -0.00326 -0.00011 148 3PY -0.00562 0.00172 -0.00378 -0.00148 -0.00128 149 3PZ 0.00581 -0.00013 -0.00114 0.00192 -0.00064 150 4XX 0.00219 -0.00009 -0.00032 0.00111 -0.00020 151 4YY -0.00107 0.00010 0.00016 -0.00035 0.00015 152 4ZZ -0.00025 -0.00010 -0.00011 -0.00077 -0.00003 153 4XY -0.00194 -0.00061 -0.00048 0.00010 -0.00004 154 4XZ -0.00198 -0.00010 0.00035 -0.00125 0.00006 155 4YZ -0.00025 -0.00042 0.00011 -0.00107 0.00010 156 20 O 1S -0.00489 -0.00124 -0.00170 -0.00039 -0.00012 157 2S 0.01225 0.00373 0.00436 0.00091 0.00034 158 2PX -0.03591 -0.00294 -0.00522 -0.00687 0.00105 159 2PY -0.01185 -0.00707 -0.00814 -0.00425 -0.00003 160 2PZ 0.03075 -0.00085 -0.00402 0.00183 -0.00118 161 3S 0.01358 0.00142 0.00753 0.00147 0.00070 162 3PX -0.02874 -0.00212 -0.00357 -0.00616 0.00108 163 3PY -0.00689 -0.00480 -0.00663 -0.00281 -0.00013 164 3PZ 0.03049 0.00030 -0.00307 0.00230 -0.00099 165 4XX -0.00159 0.00004 -0.00025 -0.00035 0.00000 166 4YY 0.00021 0.00025 0.00046 0.00005 0.00003 167 4ZZ 0.00074 -0.00005 -0.00043 0.00006 0.00003 168 4XY 0.00152 0.00009 0.00002 0.00013 -0.00007 169 4XZ 0.00053 0.00008 0.00030 -0.00008 0.00001 170 4YZ -0.00006 0.00024 0.00008 0.00010 -0.00005 171 21 O 1S -0.00155 -0.00042 0.00367 -0.00071 0.00051 172 2S -0.00300 -0.00191 -0.00816 0.00097 -0.00101 173 2PX -0.01343 0.00447 0.01166 -0.01572 0.00387 174 2PY -0.03549 -0.01304 0.00111 -0.00289 0.00036 175 2PZ 0.03276 0.00615 -0.00409 0.03341 -0.00241 176 3S 0.01109 0.01174 -0.01352 -0.00008 -0.00312 177 3PX -0.01575 -0.00004 0.00815 -0.01213 0.00320 178 3PY -0.02545 -0.00761 0.00040 -0.00169 0.00004 179 3PZ 0.02360 0.00190 -0.00476 0.02472 -0.00227 180 4XX -0.00072 -0.00083 0.00053 0.00058 0.00032 181 4YY -0.00274 -0.00091 0.00032 -0.00001 0.00003 182 4ZZ -0.00033 -0.00005 -0.00009 -0.00031 -0.00004 183 4XY -0.00088 0.00015 0.00069 -0.00047 0.00017 184 4XZ -0.00093 -0.00011 -0.00013 0.00010 -0.00010 185 4YZ 0.00078 0.00027 0.00010 0.00133 0.00000 186 22 H 1S 0.01396 0.00034 -0.00268 0.00684 -0.00083 187 2S 0.03205 0.00213 -0.00669 0.01308 -0.00196 188 23 H 1S -0.00594 -0.00051 0.00054 -0.00588 0.00010 189 2S -0.00472 0.00073 -0.00161 -0.00809 0.00038 41 42 43 44 45 41 4YY 0.00123 42 4ZZ -0.00029 0.00156 43 4XY -0.00020 -0.00031 0.00089 44 4XZ 0.00003 0.00001 -0.00040 0.00065 45 4YZ -0.00016 0.00052 0.00001 -0.00032 0.00095 46 4 C 1S 0.00066 -0.00153 0.00307 -0.00455 0.00296 47 2S -0.00218 0.00225 -0.00570 0.00898 -0.00534 48 2PX 0.00160 -0.00636 0.00321 -0.00380 0.00633 49 2PY -0.00988 0.00273 0.00243 0.00623 0.00254 50 2PZ 0.00164 0.00848 0.00650 -0.00419 0.00393 51 3S -0.00155 -0.00028 -0.00384 0.00794 -0.00518 52 3PX -0.00045 -0.00567 0.00178 -0.00103 0.00285 53 3PY -0.00350 0.00006 0.00226 0.00120 0.00178 54 3PZ 0.00121 0.00431 0.00329 -0.00202 0.00106 55 4XX -0.00030 -0.00057 0.00043 -0.00031 -0.00007 56 4YY 0.00084 -0.00041 -0.00024 -0.00014 -0.00018 57 4ZZ -0.00035 0.00080 0.00003 -0.00018 0.00051 58 4XY -0.00017 0.00011 0.00014 -0.00017 0.00025 59 4XZ -0.00032 -0.00005 -0.00001 0.00018 0.00001 60 4YZ -0.00012 0.00032 0.00019 -0.00010 0.00011 61 5 C 1S 0.00066 -0.00193 -0.00036 -0.00028 -0.00043 62 2S -0.00161 0.00383 0.00095 0.00057 0.00131 63 2PX 0.00031 -0.00968 0.00075 -0.00042 0.00132 64 2PY 0.00172 -0.00408 -0.00158 -0.00099 -0.00070 65 2PZ 0.00373 -0.00456 -0.00273 -0.00335 -0.00275 66 3S -0.00258 0.00336 -0.00144 0.00060 0.00064 67 3PX -0.00026 -0.00567 0.00151 0.00016 0.00078 68 3PY 0.00013 -0.00314 -0.00105 0.00100 -0.00167 69 3PZ 0.00133 -0.00042 0.00007 -0.00128 -0.00106 70 4XX 0.00005 -0.00011 -0.00001 -0.00005 -0.00009 71 4YY 0.00035 -0.00012 -0.00008 -0.00025 -0.00006 72 4ZZ -0.00027 -0.00016 -0.00007 0.00033 -0.00005 73 4XY 0.00006 0.00026 -0.00006 0.00008 -0.00005 74 4XZ -0.00006 0.00023 -0.00010 0.00020 -0.00018 75 4YZ 0.00004 0.00020 0.00004 0.00006 0.00002 76 6 C 1S -0.00013 -0.00007 0.00012 0.00034 0.00016 77 2S 0.00028 -0.00015 -0.00054 -0.00061 -0.00069 78 2PX 0.00171 -0.00005 -0.00063 0.00073 0.00022 79 2PY -0.00189 0.00125 0.00033 0.00126 -0.00093 80 2PZ 0.00034 -0.00056 0.00079 -0.00051 0.00099 81 3S 0.00085 0.00166 0.00174 -0.00292 -0.00025 82 3PX 0.00143 0.00045 -0.00133 0.00088 0.00013 83 3PY -0.00180 -0.00059 -0.00012 0.00124 -0.00139 84 3PZ 0.00018 -0.00151 -0.00093 0.00014 0.00026 85 4XX 0.00000 -0.00007 0.00001 0.00001 0.00005 86 4YY -0.00009 0.00003 -0.00007 0.00004 -0.00002 87 4ZZ 0.00003 0.00008 0.00016 -0.00002 0.00011 88 4XY 0.00006 0.00040 -0.00004 0.00000 -0.00006 89 4XZ -0.00001 -0.00004 0.00014 0.00002 0.00013 90 4YZ -0.00010 0.00011 0.00020 0.00009 0.00019 91 7 H 1S -0.00012 -0.00079 -0.00162 0.00031 -0.00123 92 2S 0.00026 -0.00199 -0.00254 0.00110 -0.00178 93 8 H 1S 0.00270 0.00160 -0.00756 0.00077 0.00233 94 2S -0.00044 0.00324 -0.00705 0.00066 0.00265 95 9 H 1S -0.00578 -0.00705 0.00990 -0.00626 -0.00220 96 2S -0.00444 -0.00742 0.00889 -0.00503 -0.00252 97 10 H 1S 0.00654 -0.00226 -0.00353 -0.00070 -0.00328 98 2S 0.00714 -0.00258 -0.00143 -0.00284 -0.00149 99 11 H 1S 0.00006 -0.00217 -0.00056 -0.00043 -0.00069 100 2S -0.00009 -0.00316 -0.00134 0.00063 -0.00166 101 12 H 1S -0.00007 0.00081 0.00086 0.00019 0.00072 102 2S -0.00031 0.00187 0.00188 0.00024 0.00174 103 13 C 1S 0.00001 -0.00016 -0.00002 0.00023 -0.00005 104 2S -0.00008 0.00035 -0.00012 -0.00039 0.00009 105 2PX 0.00133 0.00044 -0.00015 0.00156 -0.00041 106 2PY -0.00075 -0.00031 -0.00039 0.00014 0.00071 107 2PZ -0.00048 -0.00004 0.00053 -0.00103 0.00021 108 3S -0.00002 -0.00020 -0.00068 -0.00133 0.00091 109 3PX 0.00067 -0.00017 -0.00054 0.00122 -0.00033 110 3PY -0.00047 0.00081 -0.00060 -0.00003 0.00057 111 3PZ -0.00066 -0.00019 -0.00011 -0.00087 0.00004 112 4XX 0.00003 -0.00002 0.00007 0.00001 0.00002 113 4YY -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 114 4ZZ 0.00001 0.00003 -0.00004 0.00007 -0.00001 115 4XY -0.00013 -0.00023 0.00004 -0.00002 0.00005 116 4XZ -0.00005 -0.00006 0.00000 0.00002 0.00000 117 4YZ 0.00013 0.00018 0.00001 0.00002 -0.00007 118 14 C 1S 0.00003 0.00050 -0.00038 0.00042 0.00008 119 2S -0.00022 -0.00107 0.00071 -0.00107 -0.00035 120 2PX 0.00284 0.00457 -0.00066 0.00081 -0.00036 121 2PY 0.00071 0.00135 -0.00040 0.00036 -0.00022 122 2PZ -0.00169 -0.00251 0.00003 0.00008 0.00084 123 3S -0.00125 -0.00270 0.00136 -0.00062 -0.00098 124 3PX 0.00209 0.00276 -0.00007 0.00061 -0.00028 125 3PY 0.00033 0.00257 -0.00068 0.00055 0.00030 126 3PZ -0.00131 -0.00178 0.00051 -0.00031 0.00062 127 4XX -0.00006 -0.00011 -0.00012 0.00013 0.00010 128 4YY 0.00005 0.00000 0.00001 -0.00004 -0.00003 129 4ZZ 0.00008 0.00012 0.00004 -0.00001 -0.00002 130 4XY 0.00005 -0.00006 -0.00003 0.00005 -0.00003 131 4XZ 0.00009 0.00026 0.00001 -0.00010 -0.00002 132 4YZ -0.00007 -0.00005 0.00007 -0.00011 -0.00001 133 15 H 1S -0.00054 -0.00040 -0.00033 0.00018 0.00017 134 2S -0.00065 -0.00129 0.00003 0.00048 -0.00043 135 16 H 1S 0.00008 0.00030 0.00049 -0.00093 -0.00025 136 2S 0.00051 0.00254 -0.00004 -0.00077 0.00041 137 17 H 1S 0.00191 -0.00098 0.00207 0.00076 -0.00760 138 2S -0.00144 -0.00103 0.00259 0.00070 -0.00746 139 18 H 1S -0.00511 0.01314 -0.00170 -0.00470 0.01046 140 2S -0.00338 0.01364 -0.00232 -0.00364 0.00945 141 19 C 1S 0.00000 0.00011 0.00001 0.00012 0.00000 142 2S -0.00023 -0.00036 0.00000 -0.00023 0.00009 143 2PX 0.00021 0.00065 0.00000 0.00023 -0.00020 144 2PY 0.00013 0.00087 -0.00032 0.00014 0.00001 145 2PZ 0.00010 0.00016 -0.00004 0.00011 0.00009 146 3S -0.00024 -0.00076 -0.00002 -0.00033 0.00014 147 3PX -0.00020 0.00032 0.00003 -0.00014 -0.00003 148 3PY 0.00032 0.00110 -0.00037 0.00001 0.00000 149 3PZ 0.00019 0.00051 0.00001 0.00010 -0.00010 150 4XX 0.00009 0.00017 0.00000 0.00003 -0.00004 151 4YY -0.00006 -0.00011 0.00001 -0.00003 0.00000 152 4ZZ 0.00001 -0.00001 -0.00001 0.00002 0.00002 153 4XY 0.00004 0.00009 -0.00002 -0.00003 -0.00001 154 4XZ -0.00001 -0.00008 -0.00001 -0.00001 0.00004 155 4YZ -0.00003 -0.00009 0.00000 0.00001 0.00003 156 20 O 1S 0.00003 0.00011 -0.00017 -0.00006 0.00003 157 2S -0.00012 -0.00034 0.00034 0.00013 0.00002 158 2PX -0.00047 -0.00047 -0.00025 -0.00064 0.00013 159 2PY 0.00019 0.00049 -0.00005 -0.00020 -0.00009 160 2PZ 0.00025 0.00073 -0.00016 0.00038 -0.00034 161 3S -0.00016 -0.00058 0.00126 0.00016 -0.00041 162 3PX -0.00051 -0.00048 -0.00023 -0.00058 0.00025 163 3PY 0.00027 0.00030 -0.00013 -0.00013 -0.00005 164 3PZ 0.00025 0.00052 -0.00030 0.00046 -0.00017 165 4XX -0.00003 0.00005 -0.00004 -0.00004 0.00003 166 4YY -0.00003 -0.00003 -0.00002 -0.00001 0.00003 167 4ZZ 0.00000 -0.00004 -0.00003 0.00002 0.00004 168 4XY 0.00004 0.00004 0.00002 0.00002 -0.00001 169 4XZ -0.00001 -0.00001 0.00001 0.00001 0.00001 170 4YZ 0.00003 0.00001 0.00001 0.00001 -0.00001 171 21 O 1S -0.00008 -0.00048 0.00014 -0.00004 0.00009 172 2S 0.00029 0.00113 -0.00024 -0.00001 -0.00023 173 2PX -0.00161 -0.00363 0.00018 -0.00019 0.00050 174 2PY 0.00047 0.00057 -0.00002 -0.00045 0.00027 175 2PZ 0.00108 0.00235 0.00008 0.00013 -0.00117 176 3S 0.00022 0.00269 -0.00112 0.00009 -0.00005 177 3PX -0.00123 -0.00273 0.00027 -0.00015 0.00031 178 3PY 0.00027 0.00060 -0.00008 -0.00037 0.00016 179 3PZ 0.00116 0.00196 0.00018 0.00011 -0.00101 180 4XX -0.00008 -0.00019 0.00006 -0.00002 -0.00002 181 4YY 0.00004 0.00003 0.00001 -0.00002 -0.00002 182 4ZZ 0.00002 -0.00001 0.00001 0.00003 -0.00001 183 4XY -0.00006 -0.00016 0.00001 -0.00001 0.00002 184 4XZ 0.00002 0.00010 -0.00001 -0.00002 -0.00002 185 4YZ -0.00001 0.00003 0.00002 0.00000 -0.00003 186 22 H 1S 0.00030 0.00070 0.00000 0.00015 -0.00026 187 2S 0.00080 0.00139 -0.00004 0.00051 -0.00047 188 23 H 1S -0.00005 -0.00019 -0.00003 0.00000 0.00018 189 2S -0.00008 -0.00058 -0.00004 0.00012 0.00031 46 47 48 49 50 46 4 C 1S 2.05494 47 2S -0.06108 0.32600 48 2PX -0.00137 -0.00135 0.34895 49 2PY 0.00186 0.00372 -0.01259 0.41139 50 2PZ -0.00409 0.00570 0.03323 0.01965 0.39185 51 3S -0.19678 0.28869 0.04142 -0.00160 0.00461 52 3PX -0.00513 0.00814 0.20156 0.02642 -0.03981 53 3PY -0.00719 -0.00824 0.02145 0.13271 0.01204 54 3PZ 0.00797 -0.01694 -0.04362 -0.00316 0.16555 55 4XX -0.01165 -0.01268 0.00008 0.00550 -0.00825 56 4YY -0.01845 0.00165 0.00442 -0.02175 -0.00238 57 4ZZ -0.01376 -0.00746 -0.00382 0.00996 0.00779 58 4XY 0.00144 -0.00305 0.00713 0.00233 0.00298 59 4XZ -0.00268 0.00572 0.00067 0.00586 -0.00628 60 4YZ -0.00106 0.00231 0.00357 0.00095 0.01163 61 5 C 1S 0.01820 -0.03387 -0.01248 -0.03914 -0.06920 62 2S -0.03656 0.06338 0.02889 0.07809 0.14402 63 2PX 0.01017 -0.01982 0.18248 0.00827 -0.15744 64 2PY 0.03659 -0.07635 -0.00836 -0.05064 -0.15689 65 2PZ 0.07344 -0.14774 -0.12423 -0.15363 -0.18244 66 3S 0.00947 0.01599 0.01395 0.09103 0.06288 67 3PX -0.00716 0.00750 0.12104 0.02349 -0.07217 68 3PY 0.00664 -0.01372 0.00595 0.00957 -0.08828 69 3PZ 0.00572 -0.03329 -0.06024 -0.05155 -0.01035 70 4XX 0.00197 -0.00391 -0.00460 -0.00268 -0.00489 71 4YY 0.00121 -0.00333 -0.00045 -0.01327 -0.00352 72 4ZZ -0.00362 0.00683 0.00425 0.00905 -0.00331 73 4XY -0.00128 0.00250 -0.00552 -0.00056 0.00434 74 4XZ -0.00125 0.00243 -0.00985 0.00317 0.00244 75 4YZ -0.00482 0.00896 0.00406 -0.00230 0.00890 76 6 C 1S -0.00341 0.00799 0.00013 0.01143 0.00945 77 2S 0.00805 -0.01931 0.00050 -0.02691 -0.03038 78 2PX -0.00518 0.01249 -0.02109 0.00683 0.01522 79 2PY -0.01241 0.03302 -0.00143 0.03368 0.03576 80 2PZ -0.00307 0.00919 0.00883 0.00518 0.01473 81 3S -0.00219 -0.01801 -0.00517 -0.08499 0.04252 82 3PX 0.00079 0.00485 -0.02906 -0.00005 -0.00316 83 3PY -0.00504 0.01555 0.01319 0.04884 -0.01168 84 3PZ 0.00764 -0.00395 0.01656 -0.00307 -0.04323 85 4XX -0.00014 0.00036 0.00090 0.00028 -0.00088 86 4YY -0.00100 0.00208 0.00238 0.00428 0.00262 87 4ZZ -0.00001 -0.00008 -0.00204 -0.00059 0.00258 88 4XY -0.00018 0.00030 -0.00905 -0.00091 0.00719 89 4XZ -0.00027 0.00062 0.00203 0.00086 0.00005 90 4YZ -0.00211 0.00444 0.00466 0.00633 0.00605 91 7 H 1S -0.00248 0.00754 0.00732 0.00905 -0.00837 92 2S -0.00361 0.01354 0.02064 0.02463 -0.02720 93 8 H 1S -0.00199 0.00839 -0.02437 0.00437 -0.00381 94 2S -0.00264 0.00790 -0.03233 0.01229 -0.00475 95 9 H 1S 0.00784 -0.02317 0.02370 -0.00466 0.01466 96 2S 0.01198 -0.02844 0.06285 -0.00792 0.01757 97 10 H 1S -0.05974 0.11313 0.03569 -0.26354 -0.01523 98 2S -0.01318 0.02653 0.02584 -0.24292 0.00121 99 11 H 1S 0.01303 -0.02811 -0.00994 -0.00381 -0.04387 100 2S 0.01856 -0.03297 -0.02491 0.00037 -0.09600 101 12 H 1S -0.00745 0.01733 -0.00073 0.01536 0.03355 102 2S -0.01207 0.02472 -0.00396 0.03065 0.06995 103 13 C 1S -0.00087 0.00340 0.00345 0.00462 -0.00223 104 2S 0.00284 -0.00361 -0.00871 -0.00685 0.00600 105 2PX -0.00614 0.01795 0.00239 0.00664 -0.00500 106 2PY -0.00131 0.00280 0.01762 0.01472 -0.00876 107 2PZ 0.00598 -0.01530 -0.01206 -0.00694 0.00835 108 3S -0.00273 -0.01790 -0.00114 -0.04084 -0.00819 109 3PX -0.00469 0.01285 0.00853 0.00807 -0.02081 110 3PY 0.00257 0.00144 -0.01041 0.01209 0.01393 111 3PZ 0.00230 -0.01589 -0.00856 -0.00736 -0.00722 112 4XX -0.00010 0.00008 -0.00067 0.00035 0.00020 113 4YY 0.00014 -0.00011 0.00040 -0.00008 -0.00049 114 4ZZ -0.00016 0.00093 -0.00007 0.00083 -0.00005 115 4XY -0.00029 0.00009 0.00546 0.00217 -0.00308 116 4XZ -0.00012 0.00031 0.00234 0.00092 -0.00171 117 4YZ 0.00042 -0.00030 -0.00522 -0.00158 0.00311 118 14 C 1S -0.00178 0.00203 -0.01015 -0.00432 0.00361 119 2S 0.00088 -0.01175 0.01513 0.00318 -0.00713 120 2PX 0.00337 -0.00217 -0.09617 -0.03274 0.05344 121 2PY -0.00036 0.00341 -0.02837 -0.01781 0.01151 122 2PZ -0.00708 0.00896 0.08499 0.02217 -0.05580 123 3S 0.01627 -0.00059 0.03825 0.03810 0.00095 124 3PX -0.00364 0.00783 -0.05823 -0.02308 0.04996 125 3PY 0.00002 0.00570 -0.03774 0.00624 0.02707 126 3PZ 0.00155 0.00701 0.05985 0.01613 -0.01994 127 4XX -0.00145 0.00260 0.00450 0.00217 -0.00488 128 4YY -0.00025 -0.00060 -0.00146 -0.00225 0.00099 129 4ZZ -0.00002 -0.00077 -0.00198 -0.00006 0.00252 130 4XY -0.00060 0.00158 0.00189 -0.00082 -0.00154 131 4XZ 0.00108 -0.00262 -0.00601 -0.00200 0.00294 132 4YZ 0.00072 -0.00176 -0.00141 0.00062 0.00120 133 15 H 1S -0.00232 0.00538 0.01953 0.00854 -0.01188 134 2S -0.00405 0.00722 0.03565 0.01617 -0.03080 135 16 H 1S 0.00589 -0.01361 -0.02038 -0.00124 0.02040 136 2S 0.00655 -0.01226 -0.04792 -0.01065 0.04126 137 17 H 1S -0.00412 0.01082 -0.00465 0.01090 -0.01587 138 2S -0.00541 0.01200 -0.00031 0.02098 -0.02861 139 18 H 1S 0.00836 -0.01923 0.00782 -0.00216 0.03479 140 2S 0.01324 -0.02578 -0.00586 -0.01066 0.08286 141 19 C 1S 0.00027 0.00024 -0.00298 -0.00030 0.00114 142 2S -0.00037 -0.00033 0.00788 0.00138 -0.00187 143 2PX 0.00136 -0.00248 -0.01145 -0.00154 0.00334 144 2PY 0.00231 -0.00450 -0.02132 -0.00325 0.00770 145 2PZ -0.00019 0.00111 -0.00274 -0.00073 0.00114 146 3S -0.00011 -0.00143 0.01460 0.00083 -0.00542 147 3PX 0.00091 -0.00222 -0.00299 -0.00133 0.00394 148 3PY 0.00177 -0.00297 -0.02402 -0.00634 0.01165 149 3PZ 0.00031 -0.00114 -0.01039 -0.00087 0.00566 150 4XX 0.00038 -0.00037 -0.00278 -0.00051 0.00110 151 4YY -0.00008 0.00011 0.00156 0.00022 -0.00039 152 4ZZ -0.00012 0.00031 0.00053 0.00017 -0.00010 153 4XY 0.00018 -0.00052 -0.00176 -0.00063 0.00084 154 4XZ -0.00032 0.00043 0.00163 0.00015 -0.00077 155 4YZ -0.00046 0.00087 0.00279 0.00053 -0.00119 156 20 O 1S 0.00002 -0.00145 -0.00291 -0.00133 0.00101 157 2S -0.00038 0.00284 0.00860 0.00304 -0.00527 158 2PX 0.00122 -0.00718 -0.00223 -0.00519 0.00202 159 2PY 0.00050 -0.00170 -0.00767 -0.00657 0.00397 160 2PZ -0.00102 0.00620 -0.00800 -0.00389 0.00418 161 3S 0.00101 0.00704 0.01488 0.00945 0.00560 162 3PX 0.00035 -0.00720 0.00157 -0.00442 -0.00312 163 3PY 0.00002 -0.00141 -0.00583 -0.00675 0.00124 164 3PZ -0.00184 0.00707 -0.00302 -0.00182 -0.00072 165 4XX 0.00036 -0.00081 -0.00128 -0.00060 0.00032 166 4YY -0.00018 -0.00013 0.00076 -0.00003 -0.00104 167 4ZZ -0.00033 0.00024 0.00126 0.00029 -0.00124 168 4XY 0.00006 0.00026 -0.00034 -0.00010 0.00031 169 4XZ -0.00003 0.00020 0.00061 0.00015 -0.00021 170 4YZ 0.00003 -0.00005 -0.00071 -0.00019 0.00044 171 21 O 1S -0.00086 0.00337 0.01007 0.00120 -0.00238 172 2S 0.00268 -0.00668 -0.02195 -0.00203 0.00742 173 2PX -0.00889 0.01757 0.06629 0.01291 -0.02473 174 2PY -0.00038 -0.00094 -0.00085 -0.00424 0.00146 175 2PZ 0.00866 -0.01317 -0.06209 -0.01558 0.02921 176 3S 0.00061 -0.01746 -0.05591 -0.00874 0.00523 177 3PX -0.00485 0.01409 0.05227 0.01129 -0.01699 178 3PY 0.00011 -0.00345 -0.00650 -0.00475 0.00072 179 3PZ 0.00749 -0.00983 -0.05298 -0.01508 0.02888 180 4XX -0.00003 0.00044 0.00442 0.00134 -0.00168 181 4YY 0.00025 0.00059 -0.00045 -0.00067 0.00094 182 4ZZ 0.00030 0.00092 -0.00040 0.00037 0.00115 183 4XY -0.00038 0.00095 0.00295 0.00044 -0.00067 184 4XZ 0.00027 -0.00084 -0.00236 -0.00032 0.00077 185 4YZ 0.00036 -0.00061 -0.00133 0.00013 0.00079 186 22 H 1S 0.00153 -0.00249 -0.01279 -0.00197 0.00486 187 2S 0.00193 -0.00161 -0.02778 -0.00339 0.00985 188 23 H 1S -0.00090 0.00132 0.00532 0.00104 -0.00240 189 2S -0.00194 0.00386 0.01248 0.00334 -0.00852 51 52 53 54 55 51 3S 0.29354 52 3PX 0.03135 0.13458 53 3PY 0.00442 0.02086 0.05435 54 3PZ -0.02128 -0.05105 -0.00139 0.08688 55 4XX -0.01007 0.00215 0.00209 -0.00293 0.00127 56 4YY 0.00408 0.00070 -0.00642 -0.00124 -0.00040 57 4ZZ -0.00795 -0.00300 0.00273 0.00383 0.00022 58 4XY -0.00191 0.00336 0.00167 0.00000 0.00012 59 4XZ 0.00466 0.00247 0.00207 -0.00273 0.00009 60 4YZ 0.00248 0.00016 0.00083 0.00367 -0.00033 61 5 C 1S -0.01204 0.00123 -0.01122 -0.01450 0.00275 62 2S 0.03990 -0.00105 0.02913 0.03846 -0.00570 63 2PX -0.00233 0.13403 0.01794 -0.08770 0.00647 64 2PY -0.05278 0.00031 -0.00610 -0.07191 0.00276 65 2PZ -0.16228 -0.05752 -0.06277 -0.04941 0.00709 66 3S -0.02058 0.00534 0.01666 0.00407 -0.00163 67 3PX 0.01949 0.08767 0.01808 -0.04372 0.00328 68 3PY -0.00712 0.01720 0.00191 -0.04173 0.00219 69 3PZ -0.03123 -0.03953 -0.01564 0.00713 0.00056 70 4XX -0.00338 -0.00206 -0.00127 -0.00047 0.00031 71 4YY -0.00245 -0.00142 -0.00390 -0.00120 -0.00012 72 4ZZ 0.00651 0.00442 0.00289 -0.00262 0.00007 73 4XY 0.00289 -0.00489 0.00013 0.00337 -0.00022 74 4XZ -0.00010 -0.00561 -0.00002 0.00237 -0.00014 75 4YZ 0.01073 0.00132 -0.00060 0.00332 -0.00052 76 6 C 1S 0.00706 0.00155 0.00344 0.00614 0.00018 77 2S -0.01922 -0.00072 -0.00954 -0.01691 -0.00032 78 2PX 0.03006 -0.03301 0.01632 0.02828 -0.00004 79 2PY 0.02491 0.01268 -0.00508 0.02793 0.00146 80 2PZ 0.04787 0.01350 0.00176 0.01867 0.00054 81 3S -0.00699 -0.02003 -0.02323 0.02045 -0.00182 82 3PX 0.00547 -0.02961 0.00540 0.01332 -0.00031 83 3PY 0.01195 0.02142 0.00733 -0.00761 0.00178 84 3PZ 0.00647 0.02114 -0.00345 -0.02031 0.00101 85 4XX 0.00071 0.00118 -0.00002 -0.00014 0.00010 86 4YY 0.00177 0.00133 0.00120 -0.00025 -0.00014 87 4ZZ 0.00061 -0.00192 0.00061 0.00243 0.00001 88 4XY 0.00034 -0.00702 -0.00063 0.00475 -0.00025 89 4XZ 0.00094 0.00233 0.00008 0.00025 0.00002 90 4YZ 0.00699 0.00236 0.00322 0.00245 -0.00016 91 7 H 1S 0.00683 0.00885 -0.00887 -0.00707 0.00003 92 2S 0.01579 0.02052 -0.00299 -0.01990 0.00000 93 8 H 1S -0.00715 -0.02215 -0.00996 -0.01260 -0.00032 94 2S -0.00385 -0.02883 -0.00251 -0.01210 -0.00043 95 9 H 1S -0.01004 0.02695 0.01210 0.00690 0.00852 96 2S -0.00441 0.04469 0.01397 -0.00203 0.00744 97 10 H 1S 0.11156 0.00248 -0.08502 -0.01081 -0.00811 98 2S 0.03260 -0.00816 -0.07297 0.00333 -0.00547 99 11 H 1S -0.05137 0.00537 -0.00706 -0.01816 0.00274 100 2S -0.05570 0.00627 -0.00967 -0.03605 0.00426 101 12 H 1S 0.03976 -0.00069 0.00619 0.02891 -0.00008 102 2S 0.04600 -0.00681 0.01435 0.04556 -0.00094 103 13 C 1S -0.00191 0.00291 -0.00119 -0.00259 0.00024 104 2S -0.00263 -0.00729 -0.00026 0.00498 -0.00030 105 2PX -0.00496 0.01484 -0.01266 0.00067 -0.00127 106 2PY 0.00301 0.01430 -0.00281 -0.01855 0.00119 107 2PZ -0.00919 -0.02574 0.00905 -0.00178 0.00139 108 3S -0.00974 -0.00299 -0.00290 -0.00038 0.00013 109 3PX -0.00119 0.01712 -0.00775 -0.00678 -0.00033 110 3PY 0.00634 -0.01234 0.00361 0.00139 -0.00014 111 3PZ -0.00801 -0.01411 0.00454 -0.00697 0.00142 112 4XX 0.00043 -0.00098 0.00086 -0.00015 -0.00003 113 4YY 0.00088 0.00024 0.00030 -0.00009 0.00002 114 4ZZ -0.00051 0.00054 -0.00100 -0.00011 0.00000 115 4XY -0.00001 0.00373 0.00080 -0.00275 0.00022 116 4XZ -0.00077 0.00234 -0.00078 -0.00178 0.00009 117 4YZ -0.00202 -0.00404 -0.00121 0.00259 -0.00017 118 14 C 1S 0.00643 0.00004 -0.00140 0.00539 -0.00117 119 2S -0.00116 0.00216 0.00541 -0.00889 0.00203 120 2PX 0.00328 -0.06339 -0.00958 0.04567 -0.00413 121 2PY 0.00311 -0.01664 0.00035 0.02345 -0.00259 122 2PZ 0.03656 0.06051 0.02168 -0.04285 0.00356 123 3S 0.01385 0.01594 0.01742 -0.01387 0.00247 124 3PX 0.00397 -0.04195 -0.00784 0.03718 -0.00353 125 3PY 0.00071 -0.02788 -0.00033 0.02218 -0.00196 126 3PZ 0.01977 0.03871 0.01251 -0.02313 0.00187 127 4XX 0.00639 0.00377 0.00275 -0.00391 -0.00016 128 4YY -0.00161 -0.00109 -0.00074 0.00119 -0.00007 129 4ZZ -0.00389 -0.00145 -0.00224 0.00186 0.00014 130 4XY -0.00038 0.00156 -0.00189 -0.00098 -0.00005 131 4XZ -0.00235 -0.00458 -0.00115 0.00211 0.00007 132 4YZ -0.00168 -0.00232 0.00026 -0.00021 0.00008 133 15 H 1S 0.00796 0.02138 -0.00249 -0.01045 0.00033 134 2S 0.00730 0.03644 -0.00297 -0.02163 0.00129 135 16 H 1S -0.02748 -0.02254 -0.01069 0.00693 0.00073 136 2S -0.03276 -0.04294 -0.01626 0.02357 -0.00068 137 17 H 1S 0.01434 0.00148 -0.00439 -0.00934 0.00148 138 2S 0.01288 0.01139 -0.00184 -0.01853 0.00239 139 18 H 1S -0.03973 -0.00861 0.00045 0.01726 -0.00315 140 2S -0.04434 -0.02828 -0.00504 0.03715 -0.00459 141 19 C 1S -0.00368 -0.00193 -0.00126 0.00180 0.00012 142 2S 0.00581 0.00376 0.00123 -0.00621 -0.00003 143 2PX -0.01153 -0.00373 -0.00221 0.01195 0.00057 144 2PY -0.01392 -0.01392 0.00029 0.01122 0.00046 145 2PZ 0.00543 -0.00371 0.00570 0.00117 -0.00027 146 3S 0.00443 0.00691 0.00086 -0.00892 0.00036 147 3PX -0.00017 -0.00163 0.00249 0.00283 0.00001 148 3PY -0.00332 -0.01831 -0.00133 0.01093 -0.00026 149 3PZ -0.00744 -0.00652 -0.00363 0.00588 0.00012 150 4XX -0.00272 -0.00166 -0.00215 0.00123 0.00011 151 4YY 0.00080 0.00111 0.00083 -0.00030 -0.00008 152 4ZZ 0.00178 0.00019 0.00126 -0.00036 -0.00006 153 4XY 0.00033 -0.00147 -0.00048 0.00065 -0.00003 154 4XZ 0.00332 0.00067 0.00188 -0.00154 -0.00013 155 4YZ 0.00359 0.00202 0.00136 -0.00160 -0.00013 156 20 O 1S 0.00457 -0.00208 0.00260 0.00092 -0.00012 157 2S -0.01157 0.00613 -0.00614 -0.00469 0.00034 158 2PX 0.01281 -0.00675 0.01517 0.00523 -0.00028 159 2PY 0.00841 -0.00804 -0.00076 0.00885 -0.00028 160 2PZ -0.00223 0.00040 -0.01152 0.00888 -0.00064 161 3S -0.00786 0.01128 -0.00441 0.00202 -0.00003 162 3PX 0.00781 -0.00338 0.01144 -0.00045 0.00008 163 3PY 0.00527 -0.00638 -0.00116 0.00584 -0.00023 164 3PZ -0.00102 0.00407 -0.00956 0.00421 -0.00059 165 4XX -0.00078 -0.00131 -0.00004 0.00027 0.00006 166 4YY -0.00018 0.00066 -0.00002 -0.00119 0.00002 167 4ZZ 0.00069 0.00124 0.00035 -0.00071 -0.00001 168 4XY -0.00056 -0.00016 -0.00050 0.00023 -0.00001 169 4XZ 0.00010 0.00064 -0.00005 -0.00038 -0.00001 170 4YZ -0.00019 -0.00054 0.00017 0.00034 -0.00004 171 21 O 1S 0.00144 0.00263 -0.00207 -0.00641 0.00006 172 2S 0.00391 -0.00682 0.00694 0.01294 -0.00007 173 2PX 0.04869 0.04552 0.02806 -0.03116 -0.00328 174 2PY 0.02111 -0.01180 -0.00718 -0.01289 -0.00016 175 2PZ -0.09211 -0.03824 -0.05302 0.04298 0.00251 176 3S -0.02042 -0.02385 0.00111 0.02508 -0.00019 177 3PX 0.04106 0.03457 0.02404 -0.02365 -0.00191 178 3PY 0.00961 -0.01157 -0.00613 -0.00743 0.00012 179 3PZ -0.06529 -0.03393 -0.03855 0.03639 0.00158 180 4XX 0.00033 0.00300 0.00034 -0.00159 0.00023 181 4YY 0.00178 -0.00115 -0.00060 -0.00051 -0.00007 182 4ZZ 0.00200 -0.00059 0.00102 0.00014 -0.00017 183 4XY 0.00204 0.00209 0.00096 -0.00127 -0.00014 184 4XZ -0.00053 -0.00173 -0.00002 0.00067 0.00003 185 4YZ -0.00375 -0.00076 -0.00165 0.00120 0.00017 186 22 H 1S -0.01619 -0.00530 -0.01053 0.00920 0.00061 187 2S -0.02884 -0.01287 -0.01947 0.01837 0.00067 188 23 H 1S 0.01210 0.00158 0.00876 -0.00402 -0.00031 189 2S 0.02085 0.00651 0.01474 -0.00778 -0.00056 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00083 0.00134 58 4XY -0.00016 0.00014 0.00038 59 4XZ -0.00034 -0.00007 0.00002 0.00090 60 4YZ 0.00008 0.00006 0.00024 -0.00012 0.00071 61 5 C 1S 0.00162 -0.00434 -0.00115 -0.00133 -0.00435 62 2S -0.00337 0.00759 0.00233 0.00236 0.00871 63 2PX 0.00018 -0.00511 0.00459 0.01199 -0.00393 64 2PY 0.01232 -0.00900 0.00024 -0.00174 0.00305 65 2PZ 0.00174 0.00395 -0.00387 -0.00221 -0.00980 66 3S -0.00546 0.00806 0.00182 0.00125 0.00542 67 3PX 0.00019 -0.00416 0.00308 0.00835 -0.00080 68 3PY 0.00297 -0.00397 -0.00027 0.00080 -0.00012 69 3PZ 0.00071 0.00238 -0.00168 -0.00240 -0.00183 70 4XX -0.00004 -0.00013 -0.00014 -0.00008 -0.00041 71 4YY 0.00096 -0.00047 -0.00005 -0.00026 0.00008 72 4ZZ -0.00069 0.00016 0.00002 0.00040 -0.00031 73 4XY 0.00013 -0.00017 0.00001 0.00009 0.00014 74 4XZ -0.00045 0.00046 -0.00021 0.00017 -0.00007 75 4YZ 0.00038 -0.00038 -0.00005 -0.00030 0.00039 76 6 C 1S -0.00185 0.00103 -0.00017 0.00043 -0.00123 77 2S 0.00428 -0.00218 0.00048 -0.00068 0.00226 78 2PX 0.00018 -0.00229 0.00264 0.00707 -0.00037 79 2PY -0.00989 0.00349 -0.00132 0.00076 -0.00717 80 2PZ -0.00142 0.00131 -0.00153 -0.00333 -0.00061 81 3S 0.00641 -0.00234 0.00039 -0.00340 0.00410 82 3PX 0.00066 -0.00170 0.00147 0.00530 -0.00031 83 3PY -0.00506 0.00134 -0.00021 0.00078 -0.00249 84 3PZ -0.00003 -0.00003 -0.00093 -0.00191 -0.00173 85 4XX -0.00018 0.00002 -0.00005 0.00005 -0.00020 86 4YY -0.00003 0.00017 0.00007 0.00008 0.00038 87 4ZZ -0.00025 0.00009 0.00001 -0.00001 -0.00028 88 4XY -0.00002 0.00023 -0.00017 -0.00047 0.00009 89 4XZ -0.00012 -0.00001 -0.00005 0.00007 -0.00005 90 4YZ -0.00015 -0.00012 0.00015 0.00009 0.00029 91 7 H 1S 0.00087 -0.00035 -0.00061 -0.00011 0.00036 92 2S 0.00156 -0.00131 -0.00078 0.00002 0.00046 93 8 H 1S -0.00102 0.00150 0.00087 -0.00039 0.00054 94 2S -0.00202 0.00252 0.00114 -0.00120 0.00035 95 9 H 1S -0.00239 -0.00292 0.00078 0.00298 0.00156 96 2S -0.00166 -0.00322 0.00206 0.00037 0.00201 97 10 H 1S 0.01662 -0.01016 -0.00237 -0.00185 0.00063 98 2S 0.01575 -0.00812 -0.00162 -0.00344 0.00082 99 11 H 1S -0.00556 0.00658 -0.00010 0.00402 -0.00406 100 2S -0.00527 0.00408 -0.00095 0.00382 -0.00629 101 12 H 1S -0.00253 0.00052 -0.00010 -0.00007 -0.00104 102 2S -0.00367 0.00154 -0.00001 -0.00002 -0.00036 103 13 C 1S -0.00007 0.00001 -0.00027 0.00049 0.00025 104 2S 0.00036 0.00038 0.00025 -0.00107 -0.00040 105 2PX 0.00064 -0.00194 -0.00123 0.00619 0.00130 106 2PY -0.00103 0.00083 -0.00074 -0.00141 0.00016 107 2PZ -0.00063 0.00185 0.00073 -0.00555 -0.00105 108 3S 0.00170 0.00004 0.00048 -0.00209 -0.00116 109 3PX 0.00053 -0.00198 -0.00048 0.00506 0.00053 110 3PY -0.00098 0.00133 -0.00017 -0.00188 0.00013 111 3PZ -0.00051 0.00116 0.00049 -0.00352 -0.00100 112 4XX -0.00004 0.00004 -0.00002 -0.00011 -0.00003 113 4YY -0.00001 -0.00003 0.00003 -0.00004 -0.00003 114 4ZZ 0.00001 -0.00004 -0.00007 0.00023 0.00008 115 4XY -0.00012 0.00002 0.00009 -0.00026 -0.00010 116 4XZ -0.00006 0.00003 -0.00008 -0.00006 -0.00001 117 4YZ 0.00007 0.00005 -0.00009 0.00011 0.00008 118 14 C 1S 0.00008 -0.00041 -0.00011 0.00101 0.00033 119 2S -0.00132 0.00005 0.00072 -0.00281 -0.00076 120 2PX 0.00200 -0.00061 -0.00214 0.00601 0.00200 121 2PY 0.00199 -0.00069 0.00057 0.00293 -0.00008 122 2PZ -0.00090 -0.00119 0.00182 -0.00182 -0.00168 123 3S -0.00286 0.00019 0.00121 -0.00361 -0.00034 124 3PX 0.00204 -0.00070 -0.00115 0.00414 0.00204 125 3PY -0.00003 0.00085 -0.00007 0.00154 0.00065 126 3PZ -0.00072 -0.00039 0.00128 -0.00210 -0.00043 127 4XX 0.00001 -0.00010 -0.00002 0.00029 -0.00009 128 4YY 0.00015 0.00002 -0.00001 -0.00009 0.00000 129 4ZZ -0.00003 0.00004 -0.00003 0.00001 0.00010 130 4XY 0.00011 -0.00014 -0.00001 0.00024 0.00002 131 4XZ -0.00007 0.00016 -0.00011 -0.00027 0.00001 132 4YZ -0.00014 0.00021 0.00003 -0.00044 -0.00005 133 15 H 1S -0.00020 -0.00034 -0.00021 0.00086 0.00012 134 2S -0.00042 -0.00109 -0.00013 0.00196 0.00006 135 16 H 1S -0.00119 0.00145 -0.00043 -0.00289 0.00033 136 2S -0.00045 0.00205 -0.00066 -0.00206 0.00100 137 17 H 1S -0.00152 -0.00049 0.00075 0.00039 0.00062 138 2S -0.00248 -0.00056 0.00054 0.00038 0.00067 139 18 H 1S -0.00269 0.00875 0.00196 0.00197 0.00112 140 2S -0.00207 0.00871 0.00230 -0.00141 0.00287 141 19 C 1S 0.00016 0.00000 -0.00009 0.00028 0.00002 142 2S -0.00029 0.00021 0.00009 -0.00103 -0.00011 143 2PX -0.00007 -0.00019 -0.00001 0.00039 0.00014 144 2PY -0.00011 0.00036 -0.00032 -0.00031 0.00006 145 2PZ 0.00020 0.00013 -0.00026 0.00035 0.00013 146 3S -0.00018 0.00015 0.00023 -0.00132 -0.00028 147 3PX -0.00014 0.00032 -0.00005 -0.00112 0.00004 148 3PY 0.00009 0.00034 -0.00020 -0.00033 0.00009 149 3PZ 0.00009 0.00010 -0.00030 0.00018 0.00027 150 4XX 0.00000 -0.00001 -0.00007 0.00008 0.00004 151 4YY 0.00002 0.00000 0.00007 -0.00004 -0.00001 152 4ZZ 0.00000 -0.00003 -0.00001 0.00008 0.00002 153 4XY -0.00001 0.00002 0.00002 -0.00005 -0.00001 154 4XZ 0.00001 -0.00001 0.00000 0.00002 -0.00003 155 4YZ 0.00004 -0.00006 0.00000 0.00017 0.00001 156 20 O 1S -0.00012 -0.00010 0.00009 -0.00001 -0.00003 157 2S 0.00021 0.00019 -0.00022 -0.00001 -0.00002 158 2PX -0.00017 0.00013 0.00113 -0.00181 -0.00051 159 2PY 0.00052 -0.00023 0.00053 0.00036 -0.00004 160 2PZ 0.00104 -0.00054 -0.00061 0.00291 0.00067 161 3S 0.00004 0.00037 -0.00019 -0.00034 0.00034 162 3PX -0.00017 0.00021 0.00088 -0.00171 -0.00056 163 3PY 0.00054 -0.00038 0.00043 0.00067 -0.00006 164 3PZ 0.00085 -0.00068 -0.00053 0.00291 0.00055 165 4XX -0.00001 0.00007 0.00002 -0.00018 -0.00003 166 4YY -0.00001 0.00001 -0.00003 -0.00004 -0.00002 167 4ZZ 0.00000 -0.00008 0.00001 0.00017 0.00001 168 4XY 0.00003 -0.00002 -0.00002 0.00010 0.00002 169 4XZ 0.00000 0.00001 -0.00003 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 -0.00002 -0.00001 171 21 O 1S 0.00031 0.00003 0.00009 0.00002 -0.00011 172 2S -0.00072 -0.00014 -0.00028 -0.00003 0.00026 173 2PX 0.00077 -0.00034 0.00102 0.00068 -0.00025 174 2PY 0.00000 0.00011 0.00006 -0.00041 -0.00032 175 2PZ 0.00015 0.00078 -0.00019 -0.00164 0.00033 176 3S -0.00078 0.00104 -0.00071 -0.00046 -0.00033 177 3PX 0.00033 -0.00043 0.00084 0.00008 -0.00012 178 3PY -0.00010 0.00035 -0.00010 -0.00086 -0.00035 179 3PZ 0.00028 0.00031 -0.00031 -0.00070 0.00054 180 4XX -0.00008 -0.00007 0.00009 -0.00016 -0.00002 181 4YY 0.00004 -0.00002 -0.00001 -0.00008 0.00002 182 4ZZ 0.00001 -0.00003 -0.00003 0.00015 0.00008 183 4XY 0.00002 -0.00001 0.00002 -0.00003 0.00001 184 4XZ -0.00005 0.00005 -0.00005 -0.00011 -0.00001 185 4YZ -0.00004 0.00006 0.00001 -0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 -0.00014 0.00018 0.00016 187 2S 0.00015 -0.00040 -0.00043 0.00174 0.00049 188 23 H 1S -0.00002 0.00003 -0.00004 -0.00001 -0.00002 189 2S -0.00005 -0.00026 0.00022 0.00094 -0.00021 61 62 63 64 65 61 5 C 1S 2.05282 62 2S -0.06255 0.32755 63 2PX 0.00140 -0.00252 0.35515 64 2PY 0.00097 0.00036 0.00138 0.41443 65 2PZ -0.00131 -0.00543 0.03125 0.00023 0.40211 66 3S -0.15830 0.24228 -0.00290 0.01317 0.04226 67 3PX -0.00113 0.00315 0.21933 0.01073 -0.03527 68 3PY 0.00251 -0.01345 0.02697 0.13648 -0.00083 69 3PZ -0.00982 0.03047 -0.04209 -0.01216 0.12272 70 4XX -0.01240 -0.01304 -0.00071 -0.00285 0.00347 71 4YY -0.01693 -0.00310 -0.00128 0.01322 0.00403 72 4ZZ -0.01781 -0.00166 0.00664 -0.01342 -0.00166 73 4XY 0.00134 -0.00254 -0.00125 0.00159 -0.00728 74 4XZ -0.00350 0.00743 -0.00287 -0.00739 0.00687 75 4YZ 0.00175 -0.00281 -0.00873 0.00073 -0.01435 76 6 C 1S 0.01657 -0.03200 0.00531 -0.07761 -0.00242 77 2S -0.03200 0.05429 -0.00509 0.16009 0.00890 78 2PX 0.00531 -0.00509 0.15911 -0.00477 -0.06115 79 2PY 0.07761 -0.16009 0.00477 -0.31360 -0.00717 80 2PZ -0.00241 0.00889 -0.06115 0.00715 0.03633 81 3S -0.00528 0.03319 -0.06257 0.12723 -0.01565 82 3PX 0.00336 -0.00532 0.10962 0.00899 -0.03494 83 3PY 0.01369 -0.04242 0.01074 -0.09234 -0.00476 84 3PZ 0.00238 -0.01064 -0.02031 0.02058 0.04579 85 4XX 0.00227 -0.00499 0.00125 -0.00696 0.00063 86 4YY -0.00698 0.01226 0.00003 0.00598 -0.00110 87 4ZZ 0.00297 -0.00672 0.00035 -0.01109 -0.00035 88 4XY 0.00005 -0.00010 -0.01330 -0.00062 -0.00048 89 4XZ 0.00043 -0.00120 0.00055 -0.00204 -0.00042 90 4YZ 0.00025 0.00026 -0.00001 0.00122 -0.01310 91 7 H 1S -0.00834 0.01853 -0.00155 0.03521 -0.00164 92 2S -0.01169 0.02553 0.00347 0.06912 -0.01169 93 8 H 1S -0.00129 0.00194 -0.00672 -0.00025 -0.00058 94 2S -0.00202 0.00358 -0.02594 -0.00482 0.00549 95 9 H 1S 0.00146 -0.00211 0.03905 0.00246 -0.01315 96 2S 0.00149 -0.00233 0.03686 -0.00133 -0.01425 97 10 H 1S 0.01202 -0.02505 -0.00096 0.03529 0.02659 98 2S 0.01331 -0.02557 -0.00976 0.07177 0.04540 99 11 H 1S -0.06047 0.11437 0.10770 -0.13133 0.20427 100 2S -0.01307 0.02614 0.10364 -0.11575 0.18743 101 12 H 1S 0.01228 -0.02561 -0.00303 -0.04307 -0.02281 102 2S 0.01413 -0.02480 -0.01688 -0.08410 -0.04848 103 13 C 1S -0.00081 0.00203 0.00961 0.00215 -0.00592 104 2S 0.00108 -0.00181 -0.02494 -0.00412 0.01178 105 2PX -0.00283 0.00628 0.07962 0.01586 -0.04182 106 2PY -0.00030 0.00018 -0.00869 -0.00476 0.00047 107 2PZ 0.00256 -0.00486 -0.07392 -0.01329 0.03685 108 3S 0.00322 -0.01717 -0.02582 -0.00651 0.04043 109 3PX -0.00175 0.00019 0.07629 0.02019 -0.03053 110 3PY -0.00071 0.00701 -0.03392 -0.00773 0.00101 111 3PZ 0.00133 -0.00757 -0.04358 -0.00502 0.03448 112 4XX -0.00011 0.00030 -0.00113 -0.00025 0.00034 113 4YY -0.00013 0.00012 -0.00060 0.00051 0.00067 114 4ZZ -0.00033 0.00043 0.00323 0.00056 -0.00212 115 4XY 0.00019 -0.00064 -0.00062 -0.00022 0.00096 116 4XZ 0.00001 -0.00032 -0.00079 0.00004 0.00078 117 4YZ -0.00005 0.00062 -0.00010 0.00000 -0.00077 118 14 C 1S -0.00147 0.00123 0.00411 0.00076 -0.00342 119 2S 0.00106 -0.00455 -0.01445 -0.00061 0.01439 120 2PX -0.00434 0.01454 0.01847 0.00451 -0.02131 121 2PY -0.00049 0.00143 0.00664 0.00325 -0.00218 122 2PZ 0.00469 -0.01529 -0.00157 -0.00047 0.01566 123 3S 0.00628 0.00376 -0.02069 -0.00929 -0.00712 124 3PX -0.00386 0.01646 0.02051 0.00477 -0.03439 125 3PY -0.00121 0.01053 -0.00788 -0.00273 -0.01736 126 3PZ 0.00700 -0.00538 -0.00982 -0.00210 -0.00169 127 4XX -0.00017 0.00025 0.00359 0.00040 -0.00053 128 4YY -0.00029 -0.00008 -0.00185 0.00028 0.00138 129 4ZZ -0.00095 0.00042 0.00117 0.00019 -0.00156 130 4XY -0.00007 -0.00026 0.00515 0.00109 -0.00182 131 4XZ 0.00034 -0.00041 -0.00639 -0.00051 0.00303 132 4YZ -0.00007 0.00025 -0.00503 -0.00085 0.00227 133 15 H 1S -0.00026 -0.00090 0.01477 0.00167 -0.00642 134 2S -0.00046 -0.00318 0.04092 0.01070 -0.01043 135 16 H 1S -0.00109 0.00302 -0.02316 -0.00384 0.00499 136 2S -0.00149 0.00769 -0.03343 -0.00294 -0.00291 137 17 H 1S -0.00055 0.00024 0.00220 0.00239 -0.00167 138 2S -0.00112 0.00004 -0.00425 0.00404 0.00328 139 18 H 1S -0.00765 0.01861 -0.02816 -0.01506 -0.01740 140 2S -0.01117 0.02683 -0.07206 -0.02254 -0.02835 141 19 C 1S -0.00021 0.00037 0.00255 0.00074 -0.00129 142 2S 0.00045 -0.00093 -0.01070 -0.00231 0.00345 143 2PX -0.00019 -0.00090 0.00184 0.00183 0.00043 144 2PY -0.00002 -0.00104 -0.01261 -0.00063 0.00513 145 2PZ 0.00044 0.00038 -0.00407 0.00065 -0.00103 146 3S 0.00163 -0.00175 -0.00665 -0.00142 0.00526 147 3PX -0.00074 0.00010 -0.02492 -0.00074 0.00664 148 3PY 0.00013 -0.00005 -0.01587 -0.00147 0.00357 149 3PZ 0.00020 -0.00051 -0.00434 0.00234 -0.00295 150 4XX -0.00009 -0.00044 0.00044 0.00025 -0.00041 151 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 152 4ZZ -0.00004 0.00045 0.00040 0.00004 -0.00036 153 4XY -0.00002 -0.00011 -0.00120 -0.00009 0.00047 154 4XZ 0.00017 0.00039 -0.00042 -0.00028 0.00030 155 4YZ 0.00001 0.00058 0.00207 -0.00005 -0.00072 156 20 O 1S 0.00017 -0.00032 -0.00064 0.00007 0.00055 157 2S 0.00030 -0.00040 0.00313 0.00067 -0.00034 158 2PX 0.00062 0.00050 -0.02008 -0.00058 0.01189 159 2PY -0.00034 0.00148 0.00167 0.00222 0.00108 160 2PZ -0.00118 0.00070 0.02972 0.00332 -0.01574 161 3S -0.00277 0.00563 -0.00738 -0.00387 -0.00662 162 3PX 0.00096 -0.00147 -0.01783 -0.00060 0.01389 163 3PY 0.00088 -0.00020 0.00990 0.00307 -0.00115 164 3PZ -0.00123 0.00051 0.03370 0.00486 -0.01600 165 4XX 0.00038 -0.00036 -0.00242 -0.00028 0.00143 166 4YY 0.00014 -0.00032 -0.00037 0.00024 0.00065 167 4ZZ 0.00034 -0.00016 0.00314 0.00064 -0.00098 168 4XY -0.00004 0.00003 0.00089 0.00007 -0.00058 169 4XZ -0.00003 0.00005 -0.00067 -0.00015 0.00021 170 4YZ 0.00007 0.00007 -0.00048 -0.00010 0.00010 171 21 O 1S -0.00016 0.00196 0.00628 -0.00032 -0.00258 172 2S 0.00099 -0.00335 -0.01491 0.00049 0.00319 173 2PX -0.00076 0.01200 0.02457 -0.00146 -0.00916 174 2PY 0.00049 -0.00001 -0.00756 -0.00366 0.00455 175 2PZ -0.00063 -0.01548 -0.01403 0.00533 -0.00171 176 3S -0.00251 -0.00867 -0.03774 0.00003 0.02601 177 3PX 0.00044 0.00850 0.01226 -0.00192 -0.00782 178 3PY -0.00028 -0.00156 -0.01625 -0.00301 0.01028 179 3PZ -0.00024 -0.00918 -0.00683 0.00427 -0.00549 180 4XX 0.00010 -0.00042 0.00075 0.00008 -0.00040 181 4YY -0.00004 0.00018 -0.00183 -0.00015 -0.00016 182 4ZZ -0.00011 0.00126 0.00155 -0.00018 -0.00168 183 4XY 0.00000 0.00055 0.00050 -0.00025 -0.00059 184 4XZ 0.00013 -0.00040 -0.00269 -0.00003 0.00094 185 4YZ 0.00002 -0.00061 -0.00133 0.00015 0.00008 186 22 H 1S -0.00043 -0.00223 0.00289 0.00129 -0.00121 187 2S -0.00064 -0.00290 0.02268 0.00476 -0.01121 188 23 H 1S 0.00050 0.00107 -0.00437 -0.00073 0.00111 189 2S 0.00031 0.00287 0.01399 -0.00267 -0.00045 66 67 68 69 70 66 3S 0.23666 67 3PX -0.00652 0.14682 68 3PY 0.00804 0.02136 0.05806 69 3PZ 0.02201 -0.04331 -0.01311 0.05819 70 4XX -0.00857 -0.00095 -0.00047 0.00024 0.00073 71 4YY -0.00280 -0.00122 0.00303 0.00086 0.00012 72 4ZZ 0.00017 0.00369 -0.00273 -0.00118 0.00023 73 4XY -0.00508 0.00039 -0.00047 -0.00152 0.00013 74 4XZ 0.00603 -0.00244 -0.00263 0.00329 -0.00011 75 4YZ -0.00534 -0.00323 -0.00013 -0.00261 -0.00002 76 6 C 1S -0.00528 0.00336 -0.01369 0.00238 0.00227 77 2S 0.03319 -0.00532 0.04242 -0.01063 -0.00499 78 2PX -0.06256 0.10962 -0.01074 -0.02032 0.00125 79 2PY -0.12723 -0.00899 -0.09233 -0.02059 0.00696 80 2PZ -0.01566 -0.03494 0.00475 0.04579 0.00063 81 3S -0.00851 -0.03448 0.01714 0.00084 -0.00356 82 3PX -0.03448 0.07523 -0.00229 -0.01982 0.00082 83 3PY -0.01714 0.00230 -0.01732 -0.01293 0.00164 84 3PZ 0.00084 -0.01981 0.01293 0.01830 0.00020 85 4XX -0.00356 0.00082 -0.00164 0.00020 0.00030 86 4YY 0.01149 0.00057 0.00273 0.00085 -0.00045 87 4ZZ -0.00851 -0.00037 -0.00483 0.00041 0.00033 88 4XY -0.00173 -0.00840 -0.00185 0.00254 0.00007 89 4XZ -0.00212 0.00081 -0.00050 -0.00078 -0.00002 90 4YZ -0.00433 0.00212 -0.00016 -0.00298 -0.00010 91 7 H 1S 0.05322 0.00062 0.03275 0.00182 -0.00046 92 2S 0.05941 0.00551 0.04660 -0.00343 -0.00112 93 8 H 1S 0.02356 -0.01370 -0.00497 -0.00836 0.00027 94 2S 0.02297 -0.02957 -0.00938 0.00074 0.00023 95 9 H 1S -0.01502 0.03447 0.00227 -0.00080 0.00050 96 2S -0.01376 0.02833 0.00082 -0.00004 0.00001 97 10 H 1S -0.05395 -0.00252 0.00018 0.01405 -0.00033 98 2S -0.05132 -0.00957 0.00649 0.02119 0.00003 99 11 H 1S 0.11163 0.03752 -0.03855 0.06087 -0.00203 100 2S 0.05136 0.03642 -0.02569 0.04161 0.00088 101 12 H 1S -0.06018 0.00165 -0.01990 0.00236 0.00081 102 2S -0.06560 -0.00208 -0.03592 0.00209 0.00147 103 13 C 1S 0.00054 0.00684 0.00000 -0.00510 -0.00013 104 2S 0.00015 -0.01758 -0.00211 0.00931 0.00020 105 2PX 0.01600 0.06940 0.02337 -0.04610 -0.00029 106 2PY 0.01387 -0.01267 -0.00347 0.00077 -0.00023 107 2PZ -0.01086 -0.06699 -0.02406 0.03744 0.00057 108 3S -0.01583 -0.02582 -0.00756 0.02020 0.00058 109 3PX 0.01134 0.06199 0.02274 -0.03712 -0.00019 110 3PY 0.00543 -0.02751 -0.00859 0.01205 0.00002 111 3PZ -0.00497 -0.04225 -0.01209 0.02569 0.00055 112 4XX -0.00046 -0.00154 -0.00065 0.00092 0.00000 113 4YY 0.00001 -0.00039 0.00041 0.00063 0.00001 114 4ZZ 0.00080 0.00298 0.00042 -0.00198 -0.00004 115 4XY 0.00111 -0.00146 0.00024 0.00013 -0.00005 116 4XZ 0.00195 -0.00054 0.00065 -0.00062 -0.00002 117 4YZ -0.00064 0.00051 -0.00063 -0.00050 0.00004 118 14 C 1S 0.00181 0.00602 0.00355 -0.00327 -0.00073 119 2S -0.00137 -0.01485 -0.00374 0.01038 0.00068 120 2PX -0.02214 0.02983 -0.00268 -0.00666 0.00075 121 2PY -0.01124 0.01357 0.00680 -0.00130 -0.00005 122 2PZ 0.00470 -0.01379 0.00870 0.01235 -0.00027 123 3S 0.00523 -0.02069 -0.00411 0.01026 0.00014 124 3PX -0.01597 0.02878 -0.00352 -0.01177 -0.00002 125 3PY 0.00057 0.00180 -0.00221 -0.00331 -0.00001 126 3PZ 0.00405 -0.01374 0.00167 0.00582 -0.00049 127 4XX -0.00201 0.00155 0.00031 0.00088 -0.00008 128 4YY -0.00025 -0.00116 -0.00011 0.00057 0.00000 129 4ZZ 0.00264 0.00164 0.00033 -0.00229 0.00003 130 4XY 0.00148 0.00405 0.00142 -0.00286 -0.00001 131 4XZ 0.00013 -0.00435 -0.00108 0.00204 0.00014 132 4YZ 0.00005 -0.00457 -0.00177 0.00225 0.00004 133 15 H 1S 0.00977 0.01278 0.00786 -0.00834 -0.00030 134 2S 0.01501 0.03174 0.01640 -0.01833 -0.00041 135 16 H 1S 0.00796 -0.01781 -0.01074 0.00167 0.00048 136 2S 0.00757 -0.02038 -0.01380 0.00013 0.00043 137 17 H 1S 0.01612 0.00419 0.01296 -0.00567 -0.00017 138 2S 0.02477 -0.00014 0.01710 -0.00732 -0.00039 139 18 H 1S 0.02092 -0.01982 -0.02578 -0.00544 -0.00086 140 2S 0.02507 -0.04660 -0.03337 -0.00233 -0.00103 141 19 C 1S 0.00095 0.00300 0.00022 -0.00183 -0.00009 142 2S 0.00127 -0.01040 -0.00173 0.00465 0.00005 143 2PX -0.00188 0.00523 0.00230 -0.00312 -0.00001 144 2PY -0.00092 -0.00692 -0.00236 0.00256 0.00017 145 2PZ -0.00742 -0.00286 0.00161 0.00213 0.00037 146 3S 0.00125 -0.00937 -0.00196 0.00541 0.00004 147 3PX -0.00035 -0.01783 -0.00139 0.00728 -0.00007 148 3PY -0.00331 -0.00998 -0.00365 0.00533 0.00030 149 3PZ 0.00190 0.00052 0.00216 -0.00403 0.00023 150 4XX 0.00161 0.00123 0.00034 -0.00156 0.00007 151 4YY -0.00058 -0.00008 -0.00009 0.00036 -0.00007 152 4ZZ -0.00114 -0.00005 -0.00003 0.00055 0.00000 153 4XY 0.00034 -0.00088 0.00002 0.00038 0.00005 154 4XZ -0.00143 -0.00114 -0.00035 0.00147 0.00000 155 4YZ -0.00193 0.00131 -0.00034 0.00071 -0.00005 156 20 O 1S -0.00149 -0.00036 0.00011 0.00205 0.00009 157 2S 0.00641 0.00155 0.00106 -0.00568 -0.00030 158 2PX -0.00853 -0.02170 -0.00218 0.01803 -0.00010 159 2PY -0.00835 0.00126 0.00103 0.00503 0.00007 160 2PZ -0.01134 0.03543 -0.00041 -0.01215 -0.00015 161 3S 0.00588 -0.00152 -0.00014 -0.00465 -0.00071 162 3PX -0.00558 -0.02051 -0.00226 0.01529 0.00000 163 3PY -0.00722 0.00686 0.00143 0.00110 0.00011 164 3PZ -0.00619 0.03490 0.00288 -0.01450 -0.00016 165 4XX -0.00044 -0.00213 -0.00082 0.00124 0.00003 166 4YY 0.00061 -0.00047 0.00010 0.00001 0.00001 167 4ZZ -0.00002 0.00210 0.00084 -0.00107 -0.00001 168 4XY 0.00006 0.00107 0.00008 -0.00071 0.00001 169 4XZ 0.00034 -0.00041 0.00016 0.00001 0.00000 170 4YZ 0.00041 -0.00051 0.00018 -0.00003 0.00001 171 21 O 1S 0.00144 0.00170 -0.00117 -0.00120 0.00003 172 2S -0.00729 -0.00501 0.00105 0.00430 0.00029 173 2PX -0.02296 0.00607 -0.00431 0.01173 -0.00189 174 2PY 0.00489 -0.01112 -0.00434 0.00846 0.00082 175 2PZ 0.05106 0.00745 0.01535 -0.03939 0.00109 176 3S -0.00297 -0.01931 0.00177 0.00850 0.00056 177 3PX -0.01867 -0.00006 -0.00418 0.01153 -0.00131 178 3PY 0.00433 -0.01577 -0.00375 0.00898 0.00067 179 3PZ 0.03327 0.00944 0.01007 -0.02902 0.00086 180 4XX 0.00091 0.00020 0.00041 -0.00044 -0.00003 181 4YY 0.00034 -0.00150 -0.00035 0.00067 0.00004 182 4ZZ -0.00145 0.00106 -0.00060 0.00020 -0.00004 183 4XY -0.00080 -0.00012 -0.00034 0.00044 -0.00009 184 4XZ -0.00037 -0.00182 -0.00029 0.00077 0.00007 185 4YZ 0.00217 -0.00051 0.00048 -0.00129 0.00002 186 22 H 1S 0.00698 0.00701 0.00194 -0.00765 0.00009 187 2S 0.01046 0.02741 0.00600 -0.02104 0.00027 188 23 H 1S -0.00792 -0.00602 -0.00032 0.00599 0.00017 189 2S -0.01359 0.00450 -0.00105 0.00647 0.00001 71 72 73 74 75 71 4YY 0.00115 72 4ZZ -0.00055 0.00110 73 4XY 0.00010 -0.00021 0.00077 74 4XZ -0.00028 0.00017 -0.00002 0.00070 75 4YZ 0.00006 -0.00015 0.00032 -0.00039 0.00134 76 6 C 1S -0.00698 0.00297 -0.00005 0.00043 -0.00025 77 2S 0.01226 -0.00672 0.00010 -0.00120 -0.00026 78 2PX 0.00003 0.00035 0.01330 0.00055 0.00001 79 2PY -0.00598 0.01109 -0.00062 0.00204 0.00122 80 2PZ -0.00110 -0.00034 0.00048 -0.00042 0.01310 81 3S 0.01149 -0.00851 0.00173 -0.00212 0.00433 82 3PX 0.00057 -0.00037 0.00840 0.00081 -0.00212 83 3PY -0.00273 0.00483 -0.00185 0.00050 -0.00016 84 3PZ 0.00085 0.00041 -0.00254 -0.00078 0.00298 85 4XX -0.00045 0.00033 -0.00007 -0.00002 0.00010 86 4YY -0.00015 -0.00011 -0.00013 0.00013 0.00006 87 4ZZ -0.00011 0.00033 0.00030 0.00007 -0.00003 88 4XY 0.00013 -0.00030 0.00034 0.00017 0.00044 89 4XZ 0.00013 0.00007 -0.00017 0.00000 0.00026 90 4YZ -0.00006 0.00003 0.00044 -0.00026 0.00091 91 7 H 1S -0.00128 -0.00063 -0.00001 -0.00045 0.00187 92 2S -0.00111 -0.00081 -0.00060 -0.00118 0.00241 93 8 H 1S -0.00023 0.00005 0.00205 0.00071 -0.00073 94 2S -0.00044 0.00039 0.00214 0.00074 -0.00096 95 9 H 1S 0.00001 -0.00025 -0.00095 -0.00152 0.00018 96 2S 0.00008 0.00050 -0.00209 -0.00261 0.00057 97 10 H 1S 0.00812 -0.00390 0.00110 -0.00251 0.00540 98 2S 0.00887 -0.00647 0.00127 -0.00294 0.00316 99 11 H 1S -0.00398 0.00567 -0.00596 0.00815 -0.01198 100 2S -0.00348 0.00600 -0.00552 0.00608 -0.01152 101 12 H 1S 0.00187 0.00087 0.00413 -0.00003 0.00776 102 2S -0.00152 0.00200 0.00450 0.00047 0.00806 103 13 C 1S -0.00010 0.00005 0.00000 0.00007 0.00005 104 2S 0.00011 -0.00016 -0.00028 -0.00010 0.00032 105 2PX 0.00035 -0.00074 0.00042 0.00113 0.00001 106 2PY -0.00051 0.00118 -0.00071 -0.00026 0.00007 107 2PZ -0.00016 0.00058 0.00046 -0.00087 -0.00003 108 3S 0.00130 -0.00033 -0.00078 -0.00070 -0.00103 109 3PX 0.00030 -0.00036 0.00031 0.00039 -0.00091 110 3PY -0.00056 0.00039 0.00069 0.00028 0.00071 111 3PZ 0.00012 0.00040 -0.00021 -0.00058 -0.00087 112 4XX 0.00004 0.00008 0.00016 0.00003 -0.00005 113 4YY 0.00000 0.00000 -0.00008 -0.00003 0.00004 114 4ZZ -0.00003 -0.00006 0.00002 0.00005 -0.00001 115 4XY -0.00008 0.00023 -0.00031 -0.00019 0.00002 116 4XZ -0.00006 0.00007 -0.00031 -0.00005 0.00011 117 4YZ 0.00008 -0.00020 0.00030 0.00021 -0.00004 118 14 C 1S -0.00019 -0.00079 0.00064 0.00042 -0.00008 119 2S -0.00014 0.00054 -0.00110 -0.00088 0.00014 120 2PX 0.00203 -0.00379 0.00483 0.00371 -0.00084 121 2PY 0.00055 -0.00138 0.00092 0.00057 -0.00005 122 2PZ -0.00171 0.00331 -0.00453 -0.00410 0.00075 123 3S -0.00167 0.00223 -0.00139 -0.00138 0.00157 124 3PX 0.00135 -0.00275 0.00429 0.00246 0.00007 125 3PY -0.00028 -0.00112 0.00220 0.00125 0.00037 126 3PZ -0.00116 0.00202 -0.00254 -0.00261 0.00142 127 4XX 0.00002 0.00034 -0.00016 -0.00009 -0.00004 128 4YY 0.00008 -0.00010 0.00001 0.00003 0.00002 129 4ZZ -0.00005 -0.00020 0.00016 0.00007 -0.00003 130 4XY 0.00003 -0.00001 -0.00002 -0.00001 0.00002 131 4XZ 0.00004 -0.00024 0.00009 0.00012 0.00001 132 4YZ 0.00001 0.00005 0.00005 0.00003 -0.00003 133 15 H 1S -0.00033 0.00053 -0.00141 -0.00031 0.00024 134 2S -0.00052 0.00087 -0.00233 -0.00077 -0.00015 135 16 H 1S 0.00024 -0.00076 0.00114 0.00097 -0.00011 136 2S 0.00047 -0.00211 0.00285 0.00166 0.00013 137 17 H 1S 0.00009 0.00061 -0.00118 -0.00007 -0.00062 138 2S -0.00011 0.00099 -0.00307 -0.00015 -0.00105 139 18 H 1S 0.00025 -0.00164 0.00076 -0.00061 0.00052 140 2S 0.00042 -0.00286 0.00152 -0.00015 0.00176 141 19 C 1S 0.00002 -0.00012 0.00007 0.00017 -0.00003 142 2S -0.00008 0.00036 -0.00038 -0.00037 0.00012 143 2PX -0.00020 -0.00074 0.00013 0.00031 0.00002 144 2PY -0.00003 -0.00072 0.00085 0.00048 -0.00028 145 2PZ 0.00024 -0.00003 -0.00004 0.00002 0.00005 146 3S -0.00007 0.00060 -0.00040 -0.00059 0.00008 147 3PX 0.00005 -0.00013 -0.00075 -0.00011 0.00037 148 3PY 0.00019 -0.00076 0.00114 0.00051 -0.00010 149 3PZ -0.00008 -0.00071 0.00007 0.00021 0.00013 150 4XX -0.00006 -0.00019 0.00006 0.00005 0.00002 151 4YY 0.00001 0.00006 -0.00001 -0.00003 -0.00001 152 4ZZ 0.00006 0.00007 0.00001 0.00000 -0.00002 153 4XY 0.00001 -0.00007 0.00009 0.00002 -0.00002 154 4XZ 0.00009 0.00016 -0.00003 -0.00003 -0.00001 155 4YZ 0.00002 0.00013 -0.00014 -0.00003 0.00003 156 20 O 1S 0.00005 -0.00009 0.00039 -0.00001 -0.00016 157 2S -0.00012 0.00025 -0.00091 -0.00006 0.00020 158 2PX 0.00069 0.00045 0.00128 -0.00034 -0.00087 159 2PY 0.00036 -0.00042 0.00035 0.00013 -0.00017 160 2PZ -0.00069 -0.00152 -0.00076 0.00058 0.00064 161 3S -0.00057 0.00027 -0.00184 -0.00001 0.00139 162 3PX 0.00055 0.00055 0.00063 -0.00044 -0.00081 163 3PY 0.00039 -0.00036 0.00066 0.00009 -0.00040 164 3PZ -0.00043 -0.00104 -0.00052 0.00047 0.00035 165 4XX 0.00000 -0.00003 0.00005 -0.00001 -0.00004 166 4YY 0.00000 0.00003 -0.00008 -0.00003 -0.00002 167 4ZZ 0.00005 0.00005 0.00003 -0.00001 -0.00007 168 4XY -0.00002 -0.00004 -0.00002 0.00001 0.00004 169 4XZ -0.00001 0.00003 -0.00012 0.00000 0.00004 170 4YZ 0.00004 0.00001 0.00008 0.00002 -0.00002 171 21 O 1S 0.00028 0.00067 -0.00019 -0.00018 0.00005 172 2S -0.00039 -0.00127 0.00052 0.00032 0.00006 173 2PX 0.00082 0.00346 -0.00193 -0.00084 0.00022 174 2PY 0.00040 0.00045 0.00018 -0.00034 -0.00009 175 2PZ -0.00148 -0.00451 0.00238 0.00090 0.00001 176 3S -0.00028 -0.00241 0.00047 0.00121 -0.00080 177 3PX 0.00044 0.00271 -0.00153 -0.00093 0.00048 178 3PY 0.00032 0.00014 -0.00013 -0.00014 -0.00010 179 3PZ -0.00085 -0.00364 0.00237 0.00098 0.00000 180 4XX -0.00010 0.00012 -0.00017 -0.00017 0.00007 181 4YY 0.00003 0.00001 0.00003 -0.00002 0.00007 182 4ZZ 0.00006 0.00005 0.00013 0.00009 -0.00001 183 4XY 0.00003 0.00014 -0.00008 -0.00003 0.00004 184 4XZ 0.00002 -0.00007 0.00003 0.00004 0.00001 185 4YZ -0.00009 -0.00013 0.00005 -0.00001 0.00001 186 22 H 1S -0.00041 -0.00097 0.00025 0.00031 0.00007 187 2S -0.00060 -0.00196 0.00113 0.00088 -0.00011 188 23 H 1S 0.00029 0.00050 -0.00017 -0.00018 -0.00001 189 2S 0.00042 0.00117 0.00023 -0.00015 -0.00039 76 77 78 79 80 76 6 C 1S 2.05282 77 2S -0.06255 0.32755 78 2PX 0.00140 -0.00252 0.35515 79 2PY -0.00097 -0.00036 -0.00139 0.41443 80 2PZ -0.00131 -0.00543 0.03125 -0.00023 0.40211 81 3S -0.15830 0.24228 -0.00290 -0.01318 0.04226 82 3PX -0.00113 0.00315 0.21933 -0.01072 -0.03527 83 3PY -0.00251 0.01344 -0.02697 0.13648 0.00083 84 3PZ -0.00982 0.03047 -0.04210 0.01216 0.12273 85 4XX -0.01240 -0.01304 -0.00071 0.00285 0.00347 86 4YY -0.01693 -0.00310 -0.00128 -0.01322 0.00403 87 4ZZ -0.01781 -0.00166 0.00664 0.01342 -0.00166 88 4XY -0.00134 0.00254 0.00125 0.00159 0.00728 89 4XZ -0.00350 0.00743 -0.00287 0.00739 0.00687 90 4YZ -0.00175 0.00281 0.00873 0.00073 0.01435 91 7 H 1S 0.01202 -0.02505 -0.00096 -0.03529 0.02659 92 2S 0.01331 -0.02557 -0.00976 -0.07177 0.04540 93 8 H 1S 0.00146 -0.00211 0.03905 -0.00246 -0.01315 94 2S 0.00149 -0.00233 0.03687 0.00133 -0.01424 95 9 H 1S -0.00129 0.00194 -0.00672 0.00025 -0.00058 96 2S -0.00201 0.00358 -0.02593 0.00482 0.00549 97 10 H 1S -0.00834 0.01854 -0.00155 -0.03521 -0.00164 98 2S -0.01169 0.02553 0.00347 -0.06911 -0.01170 99 11 H 1S 0.01228 -0.02561 -0.00303 0.04307 -0.02280 100 2S 0.01413 -0.02480 -0.01688 0.08410 -0.04848 101 12 H 1S -0.06047 0.11437 0.10770 0.13132 0.20428 102 2S -0.01307 0.02613 0.10365 0.11574 0.18744 103 13 C 1S -0.00147 0.00123 0.00411 -0.00076 -0.00342 104 2S 0.00106 -0.00455 -0.01445 0.00061 0.01439 105 2PX -0.00434 0.01454 0.01847 -0.00451 -0.02131 106 2PY 0.00049 -0.00143 -0.00664 0.00325 0.00218 107 2PZ 0.00469 -0.01529 -0.00157 0.00047 0.01566 108 3S 0.00628 0.00377 -0.02069 0.00929 -0.00712 109 3PX -0.00386 0.01646 0.02050 -0.00477 -0.03438 110 3PY 0.00121 -0.01053 0.00788 -0.00273 0.01736 111 3PZ 0.00700 -0.00538 -0.00983 0.00210 -0.00169 112 4XX -0.00017 0.00025 0.00359 -0.00040 -0.00053 113 4YY -0.00029 -0.00008 -0.00185 -0.00028 0.00138 114 4ZZ -0.00095 0.00042 0.00117 -0.00018 -0.00156 115 4XY 0.00007 0.00026 -0.00515 0.00109 0.00182 116 4XZ 0.00034 -0.00041 -0.00639 0.00051 0.00302 117 4YZ 0.00007 -0.00025 0.00503 -0.00085 -0.00227 118 14 C 1S -0.00081 0.00203 0.00961 -0.00215 -0.00592 119 2S 0.00108 -0.00181 -0.02495 0.00412 0.01178 120 2PX -0.00283 0.00628 0.07961 -0.01586 -0.04182 121 2PY 0.00030 -0.00018 0.00869 -0.00476 -0.00047 122 2PZ 0.00256 -0.00486 -0.07391 0.01329 0.03684 123 3S 0.00322 -0.01717 -0.02583 0.00652 0.04043 124 3PX -0.00175 0.00019 0.07628 -0.02019 -0.03053 125 3PY 0.00071 -0.00700 0.03392 -0.00773 -0.00101 126 3PZ 0.00133 -0.00757 -0.04357 0.00502 0.03447 127 4XX -0.00011 0.00030 -0.00113 0.00025 0.00034 128 4YY -0.00013 0.00012 -0.00060 -0.00051 0.00067 129 4ZZ -0.00033 0.00043 0.00323 -0.00056 -0.00212 130 4XY -0.00019 0.00064 0.00062 -0.00022 -0.00096 131 4XZ 0.00001 -0.00032 -0.00079 -0.00004 0.00078 132 4YZ 0.00005 -0.00062 0.00010 0.00000 0.00077 133 15 H 1S -0.00109 0.00302 -0.02316 0.00384 0.00499 134 2S -0.00149 0.00769 -0.03343 0.00294 -0.00291 135 16 H 1S -0.00026 -0.00090 0.01477 -0.00167 -0.00642 136 2S -0.00046 -0.00318 0.04093 -0.01070 -0.01043 137 17 H 1S -0.00765 0.01861 -0.02816 0.01506 -0.01740 138 2S -0.01117 0.02683 -0.07206 0.02255 -0.02835 139 18 H 1S -0.00055 0.00024 0.00220 -0.00239 -0.00167 140 2S -0.00112 0.00004 -0.00424 -0.00404 0.00328 141 19 C 1S -0.00021 0.00037 0.00255 -0.00074 -0.00129 142 2S 0.00045 -0.00093 -0.01070 0.00231 0.00345 143 2PX -0.00019 -0.00090 0.00184 -0.00183 0.00043 144 2PY 0.00002 0.00104 0.01260 -0.00063 -0.00513 145 2PZ 0.00044 0.00038 -0.00407 -0.00065 -0.00103 146 3S 0.00164 -0.00175 -0.00665 0.00142 0.00526 147 3PX -0.00074 0.00010 -0.02492 0.00074 0.00664 148 3PY -0.00013 0.00005 0.01586 -0.00147 -0.00357 149 3PZ 0.00020 -0.00051 -0.00434 -0.00234 -0.00295 150 4XX -0.00009 -0.00044 0.00044 -0.00025 -0.00041 151 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 152 4ZZ -0.00004 0.00045 0.00040 -0.00004 -0.00036 153 4XY 0.00002 0.00011 0.00120 -0.00009 -0.00047 154 4XZ 0.00017 0.00039 -0.00042 0.00028 0.00030 155 4YZ -0.00001 -0.00058 -0.00207 -0.00005 0.00072 156 20 O 1S -0.00016 0.00196 0.00628 0.00032 -0.00258 157 2S 0.00099 -0.00335 -0.01490 -0.00049 0.00319 158 2PX -0.00076 0.01200 0.02456 0.00146 -0.00916 159 2PY -0.00049 0.00001 0.00756 -0.00365 -0.00455 160 2PZ -0.00063 -0.01548 -0.01403 -0.00533 -0.00171 161 3S -0.00252 -0.00867 -0.03774 -0.00003 0.02600 162 3PX 0.00044 0.00850 0.01226 0.00192 -0.00782 163 3PY 0.00028 0.00156 0.01625 -0.00301 -0.01028 164 3PZ -0.00024 -0.00918 -0.00683 -0.00427 -0.00549 165 4XX 0.00010 -0.00042 0.00075 -0.00008 -0.00040 166 4YY -0.00004 0.00018 -0.00183 0.00015 -0.00016 167 4ZZ -0.00011 0.00126 0.00155 0.00018 -0.00168 168 4XY 0.00000 -0.00055 -0.00050 -0.00025 0.00059 169 4XZ 0.00013 -0.00040 -0.00269 0.00003 0.00094 170 4YZ -0.00002 0.00061 0.00133 0.00015 -0.00008 171 21 O 1S 0.00018 -0.00032 -0.00064 -0.00007 0.00055 172 2S 0.00030 -0.00040 0.00313 -0.00067 -0.00034 173 2PX 0.00062 0.00050 -0.02007 0.00058 0.01189 174 2PY 0.00034 -0.00148 -0.00167 0.00222 -0.00108 175 2PZ -0.00118 0.00070 0.02971 -0.00332 -0.01574 176 3S -0.00278 0.00563 -0.00738 0.00387 -0.00662 177 3PX 0.00096 -0.00147 -0.01782 0.00060 0.01389 178 3PY -0.00088 0.00020 -0.00990 0.00307 0.00115 179 3PZ -0.00123 0.00051 0.03369 -0.00485 -0.01600 180 4XX 0.00038 -0.00036 -0.00242 0.00028 0.00143 181 4YY 0.00014 -0.00032 -0.00037 -0.00024 0.00065 182 4ZZ 0.00034 -0.00016 0.00314 -0.00064 -0.00098 183 4XY 0.00004 -0.00003 -0.00089 0.00007 0.00058 184 4XZ -0.00003 0.00005 -0.00067 0.00015 0.00021 185 4YZ -0.00007 -0.00007 0.00048 -0.00010 -0.00010 186 22 H 1S -0.00043 -0.00223 0.00289 -0.00129 -0.00121 187 2S -0.00064 -0.00290 0.02268 -0.00476 -0.01121 188 23 H 1S 0.00050 0.00107 -0.00437 0.00073 0.00111 189 2S 0.00031 0.00287 0.01399 0.00267 -0.00045 81 82 83 84 85 81 3S 0.23666 82 3PX -0.00652 0.14682 83 3PY -0.00804 -0.02135 0.05806 84 3PZ 0.02201 -0.04332 0.01311 0.05819 85 4XX -0.00857 -0.00095 0.00047 0.00024 0.00073 86 4YY -0.00280 -0.00122 -0.00303 0.00086 0.00012 87 4ZZ 0.00017 0.00369 0.00273 -0.00118 0.00023 88 4XY 0.00508 -0.00039 -0.00047 0.00152 -0.00013 89 4XZ 0.00603 -0.00244 0.00263 0.00329 -0.00011 90 4YZ 0.00534 0.00323 -0.00013 0.00261 0.00002 91 7 H 1S -0.05395 -0.00252 -0.00018 0.01405 -0.00033 92 2S -0.05132 -0.00957 -0.00649 0.02119 0.00003 93 8 H 1S -0.01502 0.03448 -0.00227 -0.00080 0.00050 94 2S -0.01376 0.02833 -0.00082 -0.00005 0.00001 95 9 H 1S 0.02356 -0.01370 0.00497 -0.00836 0.00027 96 2S 0.02297 -0.02956 0.00938 0.00074 0.00023 97 10 H 1S 0.05321 0.00062 -0.03275 0.00182 -0.00046 98 2S 0.05941 0.00551 -0.04660 -0.00344 -0.00112 99 11 H 1S -0.06018 0.00165 0.01990 0.00236 0.00081 100 2S -0.06560 -0.00208 0.03592 0.00209 0.00147 101 12 H 1S 0.11163 0.03752 0.03855 0.06087 -0.00203 102 2S 0.05136 0.03642 0.02569 0.04161 0.00088 103 13 C 1S 0.00180 0.00602 -0.00355 -0.00326 -0.00073 104 2S -0.00136 -0.01485 0.00374 0.01037 0.00068 105 2PX -0.02214 0.02982 0.00268 -0.00666 0.00075 106 2PY 0.01124 -0.01357 0.00680 0.00130 0.00005 107 2PZ 0.00471 -0.01379 -0.00870 0.01235 -0.00027 108 3S 0.00523 -0.02069 0.00411 0.01025 0.00014 109 3PX -0.01598 0.02878 0.00352 -0.01176 -0.00002 110 3PY -0.00057 -0.00180 -0.00221 0.00331 0.00001 111 3PZ 0.00406 -0.01374 -0.00167 0.00582 -0.00049 112 4XX -0.00201 0.00154 -0.00031 0.00088 -0.00008 113 4YY -0.00025 -0.00116 0.00011 0.00057 0.00000 114 4ZZ 0.00264 0.00164 -0.00033 -0.00229 0.00003 115 4XY -0.00148 -0.00405 0.00142 0.00286 0.00001 116 4XZ 0.00013 -0.00434 0.00108 0.00204 0.00014 117 4YZ -0.00005 0.00456 -0.00177 -0.00225 -0.00004 118 14 C 1S 0.00054 0.00684 0.00000 -0.00510 -0.00013 119 2S 0.00015 -0.01759 0.00211 0.00932 0.00020 120 2PX 0.01601 0.06940 -0.02337 -0.04610 -0.00029 121 2PY -0.01387 0.01266 -0.00347 -0.00076 0.00023 122 2PZ -0.01086 -0.06698 0.02405 0.03744 0.00057 123 3S -0.01583 -0.02583 0.00756 0.02020 0.00058 124 3PX 0.01134 0.06199 -0.02274 -0.03712 -0.00019 125 3PY -0.00543 0.02751 -0.00859 -0.01206 -0.00002 126 3PZ -0.00497 -0.04224 0.01208 0.02568 0.00055 127 4XX -0.00046 -0.00154 0.00065 0.00092 0.00000 128 4YY 0.00001 -0.00039 -0.00041 0.00063 0.00001 129 4ZZ 0.00080 0.00298 -0.00042 -0.00198 -0.00004 130 4XY -0.00111 0.00146 0.00024 -0.00013 0.00005 131 4XZ 0.00195 -0.00054 -0.00065 -0.00062 -0.00002 132 4YZ 0.00064 -0.00051 -0.00063 0.00050 -0.00004 133 15 H 1S 0.00796 -0.01781 0.01074 0.00167 0.00048 134 2S 0.00756 -0.02038 0.01380 0.00013 0.00043 135 16 H 1S 0.00977 0.01278 -0.00786 -0.00834 -0.00030 136 2S 0.01501 0.03174 -0.01640 -0.01833 -0.00041 137 17 H 1S 0.02092 -0.01982 0.02578 -0.00544 -0.00086 138 2S 0.02507 -0.04660 0.03337 -0.00232 -0.00103 139 18 H 1S 0.01612 0.00419 -0.01296 -0.00567 -0.00017 140 2S 0.02477 -0.00014 -0.01710 -0.00732 -0.00039 141 19 C 1S 0.00095 0.00300 -0.00022 -0.00183 -0.00009 142 2S 0.00127 -0.01039 0.00173 0.00465 0.00005 143 2PX -0.00188 0.00523 -0.00230 -0.00312 -0.00001 144 2PY 0.00092 0.00692 -0.00236 -0.00256 -0.00017 145 2PZ -0.00742 -0.00286 -0.00161 0.00213 0.00037 146 3S 0.00125 -0.00937 0.00196 0.00541 0.00004 147 3PX -0.00035 -0.01783 0.00139 0.00728 -0.00007 148 3PY 0.00331 0.00997 -0.00365 -0.00533 -0.00030 149 3PZ 0.00190 0.00052 -0.00216 -0.00403 0.00023 150 4XX 0.00161 0.00123 -0.00034 -0.00156 0.00007 151 4YY -0.00058 -0.00008 0.00009 0.00036 -0.00007 152 4ZZ -0.00114 -0.00005 0.00003 0.00055 0.00000 153 4XY -0.00034 0.00088 0.00002 -0.00038 -0.00005 154 4XZ -0.00143 -0.00114 0.00035 0.00146 0.00000 155 4YZ 0.00193 -0.00131 -0.00034 -0.00071 0.00005 156 20 O 1S 0.00144 0.00170 0.00117 -0.00120 0.00003 157 2S -0.00728 -0.00501 -0.00105 0.00430 0.00029 158 2PX -0.02296 0.00607 0.00431 0.01173 -0.00189 159 2PY -0.00489 0.01112 -0.00434 -0.00846 -0.00082 160 2PZ 0.05105 0.00745 -0.01534 -0.03939 0.00109 161 3S -0.00297 -0.01931 -0.00177 0.00850 0.00056 162 3PX -0.01867 -0.00006 0.00418 0.01153 -0.00131 163 3PY -0.00433 0.01577 -0.00375 -0.00898 -0.00067 164 3PZ 0.03326 0.00944 -0.01007 -0.02901 0.00086 165 4XX 0.00091 0.00020 -0.00041 -0.00044 -0.00003 166 4YY 0.00034 -0.00150 0.00035 0.00067 0.00004 167 4ZZ -0.00145 0.00106 0.00060 0.00020 -0.00004 168 4XY 0.00080 0.00012 -0.00034 -0.00044 0.00009 169 4XZ -0.00037 -0.00182 0.00029 0.00077 0.00007 170 4YZ -0.00217 0.00051 0.00048 0.00129 -0.00002 171 21 O 1S -0.00149 -0.00036 -0.00011 0.00205 0.00009 172 2S 0.00641 0.00155 -0.00106 -0.00568 -0.00030 173 2PX -0.00853 -0.02170 0.00218 0.01803 -0.00010 174 2PY 0.00835 -0.00126 0.00103 -0.00503 -0.00007 175 2PZ -0.01134 0.03542 0.00041 -0.01215 -0.00015 176 3S 0.00588 -0.00152 0.00014 -0.00464 -0.00071 177 3PX -0.00558 -0.02051 0.00226 0.01529 0.00000 178 3PY 0.00722 -0.00686 0.00142 -0.00110 -0.00011 179 3PZ -0.00619 0.03489 -0.00288 -0.01450 -0.00016 180 4XX -0.00044 -0.00213 0.00082 0.00124 0.00003 181 4YY 0.00061 -0.00047 -0.00010 0.00001 0.00001 182 4ZZ -0.00002 0.00210 -0.00084 -0.00107 -0.00001 183 4XY -0.00006 -0.00107 0.00008 0.00071 -0.00001 184 4XZ 0.00034 -0.00041 -0.00016 0.00001 0.00000 185 4YZ -0.00041 0.00051 0.00017 0.00003 -0.00001 186 22 H 1S 0.00698 0.00701 -0.00194 -0.00765 0.00009 187 2S 0.01046 0.02740 -0.00600 -0.02104 0.00027 188 23 H 1S -0.00792 -0.00602 0.00032 0.00599 0.00017 189 2S -0.01359 0.00451 0.00105 0.00647 0.00001 86 87 88 89 90 86 4YY 0.00115 87 4ZZ -0.00055 0.00110 88 4XY -0.00010 0.00021 0.00077 89 4XZ -0.00029 0.00017 0.00002 0.00070 90 4YZ -0.00006 0.00015 0.00032 0.00039 0.00134 91 7 H 1S 0.00812 -0.00390 -0.00110 -0.00251 -0.00540 92 2S 0.00887 -0.00647 -0.00127 -0.00294 -0.00316 93 8 H 1S 0.00001 -0.00025 0.00095 -0.00152 -0.00018 94 2S 0.00008 0.00050 0.00209 -0.00261 -0.00057 95 9 H 1S -0.00023 0.00005 -0.00205 0.00071 0.00073 96 2S -0.00045 0.00039 -0.00214 0.00074 0.00096 97 10 H 1S -0.00128 -0.00063 0.00001 -0.00045 -0.00187 98 2S -0.00111 -0.00081 0.00060 -0.00118 -0.00241 99 11 H 1S 0.00187 0.00087 -0.00413 -0.00003 -0.00776 100 2S -0.00152 0.00200 -0.00450 0.00047 -0.00806 101 12 H 1S -0.00398 0.00567 0.00596 0.00815 0.01198 102 2S -0.00348 0.00601 0.00552 0.00608 0.01152 103 13 C 1S -0.00019 -0.00079 -0.00064 0.00042 0.00008 104 2S -0.00014 0.00054 0.00110 -0.00088 -0.00014 105 2PX 0.00203 -0.00379 -0.00483 0.00371 0.00084 106 2PY -0.00055 0.00138 0.00092 -0.00057 -0.00005 107 2PZ -0.00171 0.00331 0.00453 -0.00410 -0.00075 108 3S -0.00167 0.00223 0.00139 -0.00138 -0.00157 109 3PX 0.00135 -0.00275 -0.00429 0.00246 -0.00006 110 3PY 0.00028 0.00112 0.00220 -0.00125 0.00037 111 3PZ -0.00116 0.00202 0.00254 -0.00261 -0.00142 112 4XX 0.00002 0.00034 0.00016 -0.00009 0.00004 113 4YY 0.00008 -0.00010 -0.00001 0.00003 -0.00002 114 4ZZ -0.00005 -0.00020 -0.00016 0.00007 0.00003 115 4XY -0.00003 0.00001 -0.00002 0.00001 0.00002 116 4XZ 0.00004 -0.00024 -0.00009 0.00012 -0.00001 117 4YZ -0.00001 -0.00005 0.00005 -0.00003 -0.00003 118 14 C 1S -0.00010 0.00004 0.00000 0.00007 -0.00005 119 2S 0.00011 -0.00016 0.00028 -0.00010 -0.00032 120 2PX 0.00035 -0.00074 -0.00042 0.00113 -0.00001 121 2PY 0.00051 -0.00118 -0.00071 0.00026 0.00007 122 2PZ -0.00016 0.00058 -0.00046 -0.00087 0.00003 123 3S 0.00130 -0.00033 0.00078 -0.00070 0.00103 124 3PX 0.00030 -0.00036 -0.00031 0.00039 0.00091 125 3PY 0.00056 -0.00039 0.00069 -0.00027 0.00071 126 3PZ 0.00012 0.00040 0.00021 -0.00058 0.00087 127 4XX 0.00004 0.00008 -0.00016 0.00003 0.00005 128 4YY 0.00000 0.00000 0.00008 -0.00003 -0.00004 129 4ZZ -0.00003 -0.00006 -0.00002 0.00005 0.00001 130 4XY 0.00008 -0.00023 -0.00031 0.00019 0.00002 131 4XZ -0.00006 0.00007 0.00031 -0.00005 -0.00011 132 4YZ -0.00008 0.00020 0.00030 -0.00021 -0.00004 133 15 H 1S 0.00024 -0.00076 -0.00114 0.00097 0.00011 134 2S 0.00047 -0.00211 -0.00285 0.00166 -0.00013 135 16 H 1S -0.00033 0.00053 0.00141 -0.00031 -0.00024 136 2S -0.00052 0.00087 0.00233 -0.00077 0.00015 137 17 H 1S 0.00025 -0.00164 -0.00075 -0.00061 -0.00052 138 2S 0.00042 -0.00286 -0.00152 -0.00015 -0.00176 139 18 H 1S 0.00009 0.00061 0.00118 -0.00007 0.00062 140 2S -0.00011 0.00099 0.00307 -0.00015 0.00105 141 19 C 1S 0.00001 -0.00012 -0.00007 0.00017 0.00003 142 2S -0.00008 0.00036 0.00038 -0.00037 -0.00012 143 2PX -0.00020 -0.00074 -0.00013 0.00031 -0.00002 144 2PY 0.00003 0.00072 0.00085 -0.00048 -0.00029 145 2PZ 0.00024 -0.00003 0.00004 0.00002 -0.00005 146 3S -0.00007 0.00060 0.00040 -0.00059 -0.00008 147 3PX 0.00005 -0.00013 0.00075 -0.00011 -0.00037 148 3PY -0.00019 0.00076 0.00114 -0.00051 -0.00010 149 3PZ -0.00008 -0.00071 -0.00007 0.00021 -0.00013 150 4XX -0.00006 -0.00019 -0.00006 0.00005 -0.00002 151 4YY 0.00001 0.00006 0.00001 -0.00003 0.00001 152 4ZZ 0.00006 0.00007 -0.00001 0.00000 0.00002 153 4XY -0.00001 0.00007 0.00009 -0.00002 -0.00002 154 4XZ 0.00009 0.00016 0.00003 -0.00003 0.00001 155 4YZ -0.00002 -0.00013 -0.00014 0.00003 0.00003 156 20 O 1S 0.00028 0.00067 0.00019 -0.00018 -0.00005 157 2S -0.00039 -0.00127 -0.00052 0.00032 -0.00006 158 2PX 0.00082 0.00346 0.00193 -0.00084 -0.00022 159 2PY -0.00040 -0.00045 0.00018 0.00034 -0.00009 160 2PZ -0.00148 -0.00451 -0.00238 0.00090 -0.00001 161 3S -0.00028 -0.00241 -0.00047 0.00121 0.00080 162 3PX 0.00044 0.00271 0.00153 -0.00093 -0.00048 163 3PY -0.00032 -0.00014 -0.00013 0.00014 -0.00010 164 3PZ -0.00085 -0.00364 -0.00237 0.00098 0.00000 165 4XX -0.00010 0.00012 0.00017 -0.00017 -0.00007 166 4YY 0.00003 0.00001 -0.00003 -0.00002 -0.00007 167 4ZZ 0.00006 0.00005 -0.00013 0.00009 0.00001 168 4XY -0.00003 -0.00014 -0.00008 0.00003 0.00004 169 4XZ 0.00002 -0.00007 -0.00003 0.00004 -0.00001 170 4YZ 0.00009 0.00013 0.00005 0.00001 0.00001 171 21 O 1S 0.00005 -0.00009 -0.00039 -0.00001 0.00016 172 2S -0.00012 0.00025 0.00091 -0.00006 -0.00020 173 2PX 0.00069 0.00045 -0.00128 -0.00034 0.00087 174 2PY -0.00036 0.00042 0.00035 -0.00013 -0.00017 175 2PZ -0.00069 -0.00152 0.00076 0.00058 -0.00064 176 3S -0.00057 0.00027 0.00184 -0.00001 -0.00139 177 3PX 0.00055 0.00055 -0.00063 -0.00044 0.00081 178 3PY -0.00039 0.00036 0.00066 -0.00009 -0.00040 179 3PZ -0.00043 -0.00104 0.00052 0.00047 -0.00035 180 4XX 0.00000 -0.00003 -0.00005 -0.00001 0.00004 181 4YY 0.00000 0.00003 0.00008 -0.00003 0.00002 182 4ZZ 0.00005 0.00005 -0.00003 -0.00001 0.00007 183 4XY 0.00002 0.00004 -0.00002 -0.00001 0.00004 184 4XZ -0.00001 0.00003 0.00012 0.00000 -0.00004 185 4YZ -0.00004 -0.00001 0.00008 -0.00002 -0.00002 186 22 H 1S -0.00041 -0.00097 -0.00025 0.00031 -0.00007 187 2S -0.00060 -0.00196 -0.00113 0.00088 0.00011 188 23 H 1S 0.00029 0.00050 0.00017 -0.00018 0.00001 189 2S 0.00042 0.00117 -0.00023 -0.00015 0.00039 91 92 93 94 95 91 7 H 1S 0.21689 92 2S 0.17480 0.16313 93 8 H 1S -0.00866 -0.00363 0.21519 94 2S -0.00561 -0.00187 0.17214 0.15965 95 9 H 1S -0.00554 -0.01301 -0.03097 -0.03287 0.21519 96 2S -0.01239 -0.01781 -0.03287 -0.03047 0.17214 97 10 H 1S 0.00167 -0.00097 -0.00553 -0.01238 -0.00866 98 2S -0.00097 -0.00327 -0.01301 -0.01781 -0.00364 99 11 H 1S -0.00954 -0.02017 -0.00040 0.00029 0.00019 100 2S -0.01804 -0.02680 0.00019 -0.00060 -0.00468 101 12 H 1S -0.02322 -0.02780 0.00019 0.00013 -0.00040 102 2S -0.02696 -0.03281 -0.00468 -0.00455 0.00019 103 13 C 1S 0.00351 0.00299 -0.00569 -0.00773 -0.00017 104 2S -0.00613 -0.00426 0.01142 0.01691 -0.00010 105 2PX 0.01582 0.02176 -0.02669 -0.06151 -0.00825 106 2PY -0.01298 -0.01746 0.00982 0.01884 0.00090 107 2PZ -0.00548 -0.01240 0.01420 0.03321 0.00463 108 3S -0.02333 -0.02506 0.02483 0.03965 0.00309 109 3PX 0.01586 0.01979 -0.01504 -0.03712 -0.00534 110 3PY 0.00394 0.00221 0.01742 0.02693 -0.00559 111 3PZ -0.00445 -0.00896 0.01523 0.03099 0.00481 112 4XX 0.00013 -0.00085 -0.00108 -0.00018 -0.00021 113 4YY 0.00115 0.00170 0.00009 0.00024 0.00033 114 4ZZ -0.00051 -0.00047 -0.00012 -0.00138 -0.00032 115 4XY -0.00129 -0.00010 0.00011 0.00081 0.00128 116 4XZ -0.00029 0.00036 -0.00077 -0.00156 0.00034 117 4YZ 0.00132 0.00092 -0.00087 -0.00221 -0.00108 118 14 C 1S -0.00157 -0.00290 -0.00017 -0.00101 -0.00569 119 2S 0.00237 0.00462 -0.00011 0.00165 0.01142 120 2PX 0.00430 -0.00196 -0.00824 -0.02949 -0.02669 121 2PY 0.00874 0.01591 -0.00090 -0.00628 -0.00982 122 2PZ -0.00434 0.00488 0.00462 0.02402 0.01420 123 3S 0.01882 0.02528 0.00309 0.00911 0.02483 124 3PX 0.00227 -0.00329 -0.00534 -0.02228 -0.01504 125 3PY 0.00882 0.00984 0.00560 0.00152 -0.01742 126 3PZ -0.00334 0.00171 0.00481 0.01617 0.01523 127 4XX -0.00027 0.00021 -0.00021 0.00068 -0.00108 128 4YY 0.00011 0.00003 0.00033 0.00028 0.00009 129 4ZZ -0.00015 -0.00073 -0.00032 -0.00144 -0.00012 130 4XY 0.00109 0.00139 -0.00129 -0.00305 -0.00011 131 4XZ -0.00042 -0.00109 0.00034 0.00062 -0.00077 132 4YZ -0.00054 -0.00106 0.00108 0.00220 0.00087 133 15 H 1S -0.00755 -0.00513 0.00330 0.00435 0.00274 134 2S -0.00284 0.00157 -0.00996 -0.01571 0.00830 135 16 H 1S -0.00200 -0.00900 0.00274 0.00043 0.00330 136 2S -0.00474 -0.01453 0.00830 0.00475 -0.00995 137 17 H 1S -0.01313 -0.00818 -0.02461 -0.05111 0.01641 138 2S -0.01112 -0.00323 -0.05553 -0.06291 0.03288 139 18 H 1S -0.00710 -0.01833 0.01642 0.02854 -0.02461 140 2S -0.01348 -0.02633 0.03289 0.04384 -0.05553 141 19 C 1S 0.00010 0.00086 -0.00085 -0.00217 -0.00085 142 2S -0.00066 -0.00313 0.00271 0.00712 0.00272 143 2PX -0.00114 0.00343 -0.00322 -0.00980 -0.00322 144 2PY 0.00163 -0.00631 0.00622 0.00906 -0.00622 145 2PZ 0.00106 0.00331 -0.00156 -0.00118 -0.00156 146 3S -0.00023 -0.00302 0.00386 0.00946 0.00386 147 3PX -0.00044 0.00209 0.00003 0.00267 0.00003 148 3PY -0.00108 -0.00436 0.00695 0.01008 -0.00695 149 3PZ -0.00048 0.00069 -0.00187 -0.00586 -0.00187 150 4XX -0.00008 -0.00033 -0.00081 -0.00244 -0.00081 151 4YY 0.00007 0.00029 0.00063 0.00159 0.00063 152 4ZZ 0.00010 0.00030 -0.00004 0.00008 -0.00004 153 4XY -0.00008 0.00018 0.00036 0.00069 -0.00036 154 4XZ 0.00028 0.00021 0.00022 0.00119 0.00022 155 4YZ -0.00034 0.00030 -0.00038 -0.00057 0.00038 156 20 O 1S 0.00125 -0.00309 0.00282 0.00487 -0.00084 157 2S -0.00261 0.00678 -0.00546 -0.01002 0.00221 158 2PX 0.00526 0.00002 0.01672 0.04162 0.00346 159 2PY -0.00239 0.01304 0.00082 0.00279 -0.00090 160 2PZ -0.00185 0.00162 -0.00972 -0.02838 -0.00468 161 3S -0.00517 0.01142 -0.02004 -0.02790 0.00626 162 3PX 0.00311 -0.00016 0.01460 0.03393 0.00396 163 3PY -0.00103 0.00824 0.00185 0.00265 -0.00110 164 3PZ 0.00062 0.00428 -0.00719 -0.02418 -0.00449 165 4XX -0.00048 -0.00078 0.00151 0.00237 -0.00013 166 4YY 0.00063 -0.00041 0.00015 0.00023 0.00009 167 4ZZ 0.00014 0.00015 0.00007 -0.00001 0.00004 168 4XY -0.00034 -0.00006 -0.00072 -0.00189 -0.00016 169 4XZ -0.00032 0.00008 -0.00045 -0.00068 0.00004 170 4YZ 0.00055 0.00024 -0.00006 0.00009 -0.00015 171 21 O 1S 0.00034 0.00124 -0.00084 -0.00168 0.00282 172 2S -0.00088 -0.00302 0.00221 0.00459 -0.00546 173 2PX 0.00065 0.00815 0.00346 0.01451 0.01672 174 2PY -0.00349 -0.00103 0.00090 0.00447 -0.00082 175 2PZ 0.00569 -0.00002 -0.00468 -0.02098 -0.00972 176 3S -0.00296 -0.00581 0.00626 0.01139 -0.02004 177 3PX 0.00011 0.00565 0.00396 0.01388 0.01461 178 3PY -0.00390 -0.00233 0.00109 0.00490 -0.00185 179 3PZ 0.00487 -0.00050 -0.00449 -0.01877 -0.00719 180 4XX -0.00010 0.00025 -0.00013 0.00012 0.00151 181 4YY 0.00003 -0.00002 0.00009 0.00034 0.00015 182 4ZZ 0.00005 -0.00007 0.00004 -0.00022 0.00007 183 4XY -0.00015 -0.00003 0.00016 0.00071 0.00072 184 4XZ 0.00001 -0.00015 0.00004 0.00016 -0.00045 185 4YZ -0.00004 -0.00035 0.00015 -0.00001 0.00006 186 22 H 1S -0.00109 -0.00100 -0.00322 -0.01109 -0.00322 187 2S -0.00069 -0.00061 -0.00781 -0.02543 -0.00781 188 23 H 1S 0.00047 0.00154 0.00041 0.00366 0.00041 189 2S 0.00051 0.00165 0.00113 0.00551 0.00113 96 97 98 99 100 96 2S 0.15965 97 10 H 1S -0.00561 0.21689 98 2S -0.00187 0.17480 0.16313 99 11 H 1S 0.00012 -0.02322 -0.02780 0.21724 100 2S -0.00455 -0.02695 -0.03281 0.17508 0.16429 101 12 H 1S 0.00029 -0.00954 -0.02017 -0.02200 -0.02492 102 2S -0.00060 -0.01804 -0.02680 -0.02492 -0.03127 103 13 C 1S -0.00101 -0.00158 -0.00290 0.00002 -0.00006 104 2S 0.00165 0.00237 0.00462 -0.00081 -0.00124 105 2PX -0.02950 0.00430 -0.00196 -0.00140 0.00782 106 2PY 0.00628 -0.00874 -0.01591 0.00105 0.00046 107 2PZ 0.02403 -0.00434 0.00488 -0.00024 -0.00694 108 3S 0.00911 0.01883 0.02529 0.00819 0.01022 109 3PX -0.02229 0.00227 -0.00329 0.00087 0.00998 110 3PY -0.00152 -0.00882 -0.00984 -0.00425 -0.00992 111 3PZ 0.01617 -0.00334 0.00171 0.00481 0.00221 112 4XX 0.00068 -0.00027 0.00020 0.00001 -0.00018 113 4YY 0.00028 0.00011 0.00003 0.00001 -0.00014 114 4ZZ -0.00144 -0.00015 -0.00073 -0.00010 0.00003 115 4XY 0.00305 -0.00109 -0.00139 0.00040 0.00092 116 4XZ 0.00062 -0.00041 -0.00109 0.00019 0.00060 117 4YZ -0.00220 0.00054 0.00106 -0.00037 -0.00057 118 14 C 1S -0.00774 0.00352 0.00300 -0.00021 -0.00032 119 2S 0.01691 -0.00613 -0.00426 0.00178 0.00115 120 2PX -0.06151 0.01582 0.02177 -0.00449 -0.01194 121 2PY -0.01884 0.01298 0.01746 -0.00132 -0.00115 122 2PZ 0.03321 -0.00548 -0.01240 0.00415 0.00745 123 3S 0.03966 -0.02333 -0.02507 -0.00487 -0.00908 124 3PX -0.03712 0.01586 0.01979 -0.01027 -0.01681 125 3PY -0.02692 -0.00394 -0.00221 -0.00725 -0.01081 126 3PZ 0.03099 -0.00445 -0.00895 -0.00468 -0.00448 127 4XX -0.00018 0.00013 -0.00085 0.00094 0.00039 128 4YY 0.00024 0.00115 0.00170 -0.00008 -0.00004 129 4ZZ -0.00138 -0.00051 -0.00047 -0.00042 0.00006 130 4XY -0.00081 0.00130 0.00010 0.00001 0.00063 131 4XZ -0.00156 -0.00029 0.00036 -0.00034 -0.00061 132 4YZ 0.00221 -0.00132 -0.00092 0.00014 -0.00044 133 15 H 1S 0.00043 -0.00200 -0.00900 0.00126 0.00342 134 2S 0.00474 -0.00474 -0.01453 0.00406 0.00957 135 16 H 1S 0.00435 -0.00756 -0.00513 -0.00203 -0.00328 136 2S -0.01571 -0.00284 0.00157 -0.00887 -0.01223 137 17 H 1S 0.02854 -0.00710 -0.01833 0.00337 0.00973 138 2S 0.04383 -0.01348 -0.02634 0.00687 0.01666 139 18 H 1S -0.05111 -0.01313 -0.00817 -0.00920 -0.02129 140 2S -0.06291 -0.01111 -0.00323 -0.02202 -0.03595 141 19 C 1S -0.00217 0.00010 0.00086 -0.00011 0.00008 142 2S 0.00712 -0.00066 -0.00313 -0.00046 -0.00106 143 2PX -0.00980 -0.00114 0.00343 -0.00046 0.00132 144 2PY -0.00906 -0.00163 0.00631 -0.00124 -0.00019 145 2PZ -0.00118 0.00106 0.00331 -0.00164 0.00139 146 3S 0.00946 -0.00023 -0.00302 0.00059 -0.00065 147 3PX 0.00267 -0.00044 0.00209 -0.00267 -0.00264 148 3PY -0.01008 0.00108 0.00436 -0.00270 -0.00379 149 3PZ -0.00586 -0.00048 0.00069 -0.00340 -0.00048 150 4XX -0.00244 -0.00008 -0.00033 -0.00036 -0.00001 151 4YY 0.00159 0.00007 0.00029 0.00005 -0.00008 152 4ZZ 0.00008 0.00010 0.00030 0.00009 -0.00007 153 4XY -0.00069 0.00008 -0.00018 -0.00016 -0.00016 154 4XZ 0.00119 0.00028 0.00021 0.00029 -0.00016 155 4YZ 0.00057 0.00034 -0.00030 0.00048 -0.00036 156 20 O 1S -0.00168 0.00034 0.00124 -0.00024 -0.00051 157 2S 0.00459 -0.00088 -0.00302 0.00104 0.00232 158 2PX 0.01451 0.00065 0.00815 0.00036 -0.00181 159 2PY -0.00447 0.00349 0.00103 0.00029 -0.00247 160 2PZ -0.02098 0.00569 -0.00002 -0.00077 -0.00436 161 3S 0.01139 -0.00296 -0.00581 -0.00178 -0.00258 162 3PX 0.01389 0.00011 0.00565 0.00173 0.00070 163 3PY -0.00490 0.00390 0.00233 0.00055 -0.00096 164 3PZ -0.01877 0.00487 -0.00050 -0.00012 -0.00156 165 4XX 0.00012 -0.00010 0.00025 0.00000 -0.00020 166 4YY 0.00034 0.00003 -0.00002 0.00012 0.00029 167 4ZZ -0.00022 0.00005 -0.00007 0.00016 0.00056 168 4XY -0.00071 0.00015 0.00003 -0.00010 -0.00003 169 4XZ 0.00016 0.00001 -0.00015 0.00005 0.00015 170 4YZ 0.00001 0.00004 0.00035 -0.00007 0.00010 171 21 O 1S 0.00487 0.00125 -0.00309 0.00130 -0.00056 172 2S -0.01002 -0.00261 0.00678 -0.00406 -0.00094 173 2PX 0.04162 0.00526 0.00002 0.00787 -0.00138 174 2PY -0.00279 0.00239 -0.01304 0.00129 -0.00570 175 2PZ -0.02838 -0.00185 0.00162 -0.01335 0.00826 176 3S -0.02791 -0.00517 0.01142 0.00048 0.00858 177 3PX 0.03393 0.00311 -0.00016 0.00364 -0.00378 178 3PY -0.00266 0.00103 -0.00824 0.00134 -0.00262 179 3PZ -0.02418 0.00062 0.00428 -0.01084 0.00332 180 4XX 0.00237 -0.00048 -0.00078 -0.00012 0.00019 181 4YY 0.00023 0.00063 -0.00041 -0.00052 -0.00103 182 4ZZ -0.00001 0.00014 0.00015 0.00005 -0.00066 183 4XY 0.00189 0.00034 0.00006 0.00015 -0.00023 184 4XZ -0.00068 -0.00032 0.00008 -0.00039 -0.00027 185 4YZ -0.00009 -0.00055 -0.00024 -0.00060 0.00033 186 22 H 1S -0.01109 -0.00109 -0.00100 -0.00125 0.00030 187 2S -0.02543 -0.00069 -0.00061 -0.00258 0.00181 188 23 H 1S 0.00366 0.00047 0.00154 0.00013 0.00040 189 2S 0.00551 0.00051 0.00165 0.00523 0.00336 101 102 103 104 105 101 12 H 1S 0.21724 102 2S 0.17508 0.16429 103 13 C 1S -0.00020 -0.00032 2.05261 104 2S 0.00178 0.00115 -0.06334 0.33257 105 2PX -0.00449 -0.01194 0.01176 -0.01998 0.35371 106 2PY 0.00132 0.00115 0.00634 -0.01501 -0.03631 107 2PZ 0.00415 0.00746 0.01404 -0.02170 -0.01905 108 3S -0.00487 -0.00908 -0.17197 0.27272 -0.08760 109 3PX -0.01027 -0.01681 0.02120 -0.04292 0.18176 110 3PY 0.00725 0.01081 0.00657 -0.00325 -0.04956 111 3PZ -0.00468 -0.00448 0.00675 -0.02186 -0.07209 112 4XX 0.00094 0.00039 -0.01239 -0.01159 0.01053 113 4YY -0.00008 -0.00004 -0.01714 -0.00125 -0.00616 114 4ZZ -0.00042 0.00006 -0.01510 -0.00556 -0.00141 115 4XY -0.00001 -0.00063 0.00069 -0.00120 0.00172 116 4XZ -0.00034 -0.00061 -0.00382 0.00899 0.00965 117 4YZ -0.00014 0.00044 0.00389 -0.00798 0.01323 118 14 C 1S 0.00002 -0.00007 0.01933 -0.04074 0.01094 119 2S -0.00081 -0.00124 -0.04074 0.07597 -0.02249 120 2PX -0.00140 0.00782 0.01093 -0.02249 0.16290 121 2PY -0.00105 -0.00046 -0.08149 0.16745 0.01402 122 2PZ -0.00024 -0.00694 -0.00945 0.01923 -0.10689 123 3S 0.00819 0.01022 0.00367 0.02478 -0.04730 124 3PX 0.00087 0.00998 0.00176 -0.00269 0.10791 125 3PY 0.00425 0.00992 -0.00214 0.01919 0.01647 126 3PZ 0.00481 0.00221 -0.00504 0.01675 -0.06605 127 4XX 0.00001 -0.00018 0.00306 -0.00698 -0.00153 128 4YY 0.00001 -0.00014 -0.00652 0.01196 0.00050 129 4ZZ -0.00010 0.00003 0.00376 -0.00871 0.00354 130 4XY -0.00040 -0.00092 0.00011 -0.00072 0.01305 131 4XZ 0.00019 0.00060 0.00126 -0.00299 -0.00134 132 4YZ 0.00037 0.00057 0.00094 -0.00176 -0.00411 133 15 H 1S -0.00203 -0.00329 -0.06712 0.13219 -0.07498 134 2S -0.00887 -0.01223 -0.01673 0.03914 -0.03836 135 16 H 1S 0.00126 0.00342 0.01685 -0.03778 0.01256 136 2S 0.00406 0.00957 0.02111 -0.04292 0.02475 137 17 H 1S -0.00920 -0.02129 0.00527 -0.00988 0.02033 138 2S -0.02202 -0.03595 0.00154 -0.00350 0.01467 139 18 H 1S 0.00337 0.00973 -0.00089 0.00093 0.00030 140 2S 0.00687 0.01666 -0.00225 0.00354 -0.01051 141 19 C 1S -0.00011 0.00008 -0.00314 0.00638 0.01152 142 2S -0.00046 -0.00106 0.00673 -0.01754 -0.03150 143 2PX -0.00046 0.00132 -0.01268 0.03068 0.02354 144 2PY 0.00124 0.00019 0.00315 -0.00785 -0.03052 145 2PZ -0.00164 0.00139 -0.00739 0.01915 0.02702 146 3S 0.00059 -0.00065 0.01015 -0.01295 -0.04935 147 3PX -0.00267 -0.00264 -0.01056 0.01965 -0.00271 148 3PY 0.00270 0.00379 0.00295 -0.00740 -0.03169 149 3PZ -0.00340 -0.00048 -0.00561 0.00943 0.01389 150 4XX -0.00036 -0.00001 -0.00080 0.00210 0.00733 151 4YY 0.00005 -0.00008 0.00216 -0.00472 -0.00926 152 4ZZ 0.00009 -0.00007 -0.00173 0.00371 0.00745 153 4XY 0.00016 0.00016 0.00068 -0.00166 -0.00086 154 4XZ 0.00029 -0.00016 -0.00080 0.00197 0.00588 155 4YZ -0.00048 0.00036 0.00033 -0.00055 -0.00624 156 20 O 1S 0.00130 -0.00056 0.00575 -0.00817 -0.02660 157 2S -0.00406 -0.00094 -0.01014 0.01261 0.06257 158 2PX 0.00787 -0.00138 0.05526 -0.11976 -0.16220 159 2PY -0.00129 0.00569 0.02650 -0.05514 -0.08202 160 2PZ -0.01335 0.00826 0.03854 -0.07484 -0.18835 161 3S 0.00048 0.00858 0.00858 -0.01457 0.03695 162 3PX 0.00364 -0.00377 0.02443 -0.05740 -0.09467 163 3PY -0.00134 0.00262 0.02158 -0.04412 -0.05066 164 3PZ -0.01084 0.00332 0.01944 -0.03656 -0.09279 165 4XX -0.00012 0.00019 -0.00264 0.00397 -0.00732 166 4YY -0.00052 -0.00103 -0.00114 0.00121 0.00361 167 4ZZ 0.00005 -0.00066 -0.00133 0.00154 0.00646 168 4XY -0.00015 0.00023 -0.00424 0.00849 0.00830 169 4XZ -0.00039 -0.00027 -0.00528 0.00877 0.00426 170 4YZ 0.00060 -0.00033 -0.00346 0.00613 0.01220 171 21 O 1S -0.00024 -0.00051 -0.00167 0.00506 0.00606 172 2S 0.00104 0.00232 0.00707 -0.01595 -0.01455 173 2PX 0.00036 -0.00181 -0.00948 0.02371 -0.05406 174 2PY -0.00029 0.00247 0.02371 -0.05641 -0.02195 175 2PZ -0.00077 -0.00436 0.00043 -0.00376 0.05069 176 3S -0.00178 -0.00258 -0.00449 -0.00279 -0.04408 177 3PX 0.00173 0.00070 -0.00713 0.01771 -0.04782 178 3PY -0.00055 0.00096 0.01439 -0.03755 -0.02403 179 3PZ -0.00012 -0.00156 0.00259 -0.00728 0.05534 180 4XX 0.00000 -0.00020 0.00035 -0.00011 -0.00296 181 4YY 0.00012 0.00029 0.00145 -0.00240 -0.00041 182 4ZZ 0.00016 0.00056 0.00100 -0.00105 0.00402 183 4XY 0.00010 0.00003 0.00095 -0.00216 -0.00302 184 4XZ 0.00005 0.00015 -0.00014 0.00039 0.00122 185 4YZ 0.00007 -0.00010 0.00075 -0.00153 -0.00079 186 22 H 1S -0.00125 0.00030 -0.00128 0.00253 0.00528 187 2S -0.00258 0.00181 0.00094 -0.00186 0.03560 188 23 H 1S 0.00013 0.00040 -0.00640 0.01539 0.02376 189 2S 0.00523 0.00337 -0.00610 0.01492 0.04139 106 107 108 109 110 106 2PY 0.42805 107 2PZ -0.02885 0.37250 108 3S 0.01081 -0.02659 0.29971 109 3PX -0.03495 -0.08694 -0.06707 0.12472 110 3PY 0.11867 0.01996 -0.00400 -0.03310 0.05430 111 3PZ 0.00936 0.15203 0.00051 -0.06146 0.02263 112 4XX 0.00768 0.01099 -0.00903 0.00247 0.00219 113 4YY -0.01253 -0.00529 -0.00021 0.00008 -0.00157 114 4ZZ 0.01278 -0.00455 -0.00500 -0.00044 0.00161 115 4XY 0.00375 0.01206 -0.00208 -0.00129 0.00261 116 4XZ 0.01029 0.00675 0.00357 0.00042 0.00122 117 4YZ -0.00743 0.00864 -0.01236 0.00582 -0.00152 118 14 C 1S 0.08149 -0.00946 0.00367 0.00177 0.00213 119 2S -0.16744 0.01924 0.02478 -0.00269 -0.01919 120 2PX -0.01404 -0.10690 -0.04728 0.10791 -0.01647 121 2PY -0.32253 -0.03101 0.13773 0.01350 -0.09537 122 2PZ 0.03103 0.12973 0.06413 -0.06752 0.01934 123 3S -0.13773 0.06415 -0.03678 -0.02456 0.00690 124 3PX -0.01351 -0.06753 -0.02455 0.06258 -0.01792 125 3PY -0.09538 -0.01934 -0.00689 0.01792 -0.01861 126 3PZ 0.03741 0.08653 0.03436 -0.05315 0.01742 127 4XX 0.01249 0.00060 -0.00353 -0.00135 0.00402 128 4YY -0.00768 0.00132 0.01095 -0.00199 -0.00317 129 4ZZ 0.01074 -0.00492 -0.00908 0.00425 0.00188 130 4XY -0.00508 -0.00442 -0.00647 0.00819 -0.00235 131 4XZ 0.00510 0.00098 -0.00359 0.00003 0.00294 132 4YZ -0.00039 0.01358 -0.00473 -0.00509 0.00302 133 15 H 1S 0.16957 -0.18397 0.13428 -0.02269 0.03640 134 2S 0.14224 -0.16121 0.04264 0.00484 0.02193 135 16 H 1S 0.04264 -0.00218 -0.07011 0.00642 0.02493 136 2S 0.07153 0.00607 -0.06765 0.00799 0.02647 137 17 H 1S -0.00878 -0.00529 -0.03048 0.00988 -0.01592 138 2S -0.00001 -0.01674 -0.02129 0.00873 -0.01603 139 18 H 1S 0.00055 0.00171 0.00694 -0.00100 0.00437 140 2S 0.00519 0.00986 0.00816 -0.01119 0.01101 141 19 C 1S -0.00990 0.00088 0.00659 0.00869 -0.00707 142 2S 0.03286 0.00092 -0.00918 -0.01919 0.01699 143 2PX -0.02100 0.02323 0.04600 0.02153 -0.00387 144 2PY -0.02359 -0.03727 0.01696 -0.02818 -0.02953 145 2PZ -0.00822 -0.00102 0.03497 0.02188 0.00445 146 3S 0.04941 -0.00081 0.00519 -0.02303 0.02301 147 3PX -0.01598 0.03443 0.02793 -0.00700 0.00175 148 3PY -0.00310 -0.02777 0.00490 -0.01051 0.00031 149 3PZ -0.00429 -0.00633 0.00688 0.01224 -0.00258 150 4XX 0.00190 0.00471 -0.00284 0.00316 -0.00097 151 4YY -0.00494 -0.00647 -0.00306 -0.00456 -0.00140 152 4ZZ 0.00112 0.00216 0.00512 0.00388 0.00126 153 4XY 0.00201 -0.00227 -0.00068 0.00386 0.00347 154 4XZ -0.00055 0.00268 0.00163 0.00126 0.00086 155 4YZ 0.00076 0.00037 -0.00114 -0.00306 0.00150 156 20 O 1S -0.00953 -0.02436 0.03492 0.00475 -0.01020 157 2S 0.03256 0.05495 -0.08913 -0.01373 0.02120 158 2PX -0.10595 -0.18093 -0.03539 -0.03145 -0.01152 159 2PY -0.03446 -0.07953 -0.06759 0.02143 0.04807 160 2PZ -0.07733 -0.08633 -0.08963 -0.07250 -0.03327 161 3S -0.02900 0.05864 -0.13467 -0.02483 0.01206 162 3PX -0.05562 -0.08462 -0.00258 -0.02166 0.00067 163 3PY -0.03049 -0.06483 -0.05256 0.01951 0.02862 164 3PZ -0.04358 -0.06401 -0.05651 -0.03125 -0.02423 165 4XX 0.00643 0.00497 0.00520 -0.00493 0.00303 166 4YY 0.00068 0.00434 0.00233 -0.00108 -0.00265 167 4ZZ 0.00547 -0.00851 0.00369 0.00568 0.00102 168 4XY -0.00376 0.00942 0.00425 0.00179 -0.00214 169 4XZ 0.00366 0.00103 0.00578 0.00025 0.00086 170 4YZ -0.00314 0.00307 0.00522 0.00470 -0.00169 171 21 O 1S -0.00187 0.00720 -0.02204 -0.00010 0.00839 172 2S 0.01745 -0.01527 0.04462 0.00142 -0.01356 173 2PX -0.04109 0.03139 0.03899 -0.06130 -0.00424 174 2PY 0.05732 -0.01759 -0.12848 0.02257 0.07206 175 2PZ -0.04294 -0.05475 -0.01853 0.06051 -0.04181 176 3S -0.02610 -0.04176 0.08732 -0.00886 -0.03795 177 3PX -0.02585 0.03642 0.03134 -0.05162 0.00044 178 3PY 0.04144 -0.00843 -0.08185 0.00997 0.05020 179 3PZ -0.03222 -0.04925 -0.02232 0.05505 -0.03132 180 4XX 0.00359 0.00422 0.00069 -0.00177 0.00133 181 4YY 0.00269 0.00110 -0.00732 0.00045 0.00374 182 4ZZ 0.00273 -0.00165 -0.00196 0.00144 0.00125 183 4XY 0.00611 0.00029 0.00006 -0.00314 0.00169 184 4XZ -0.00119 0.00038 0.00026 0.00113 0.00043 185 4YZ 0.00423 0.00014 0.00025 -0.00006 -0.00031 186 22 H 1S 0.00494 0.00591 -0.00400 0.00739 -0.00321 187 2S -0.00678 -0.02526 -0.02479 0.03243 -0.01792 188 23 H 1S 0.00702 0.01455 0.03113 0.01288 0.01181 189 2S -0.00541 0.01429 0.02964 0.01982 0.00734 111 112 113 114 115 111 3PZ 0.08174 112 4XX 0.00351 0.00257 113 4YY -0.00049 -0.00066 0.00122 114 4ZZ -0.00234 -0.00051 -0.00036 0.00177 115 4XY 0.00470 0.00076 -0.00008 -0.00055 0.00157 116 4XZ -0.00012 0.00029 -0.00086 0.00049 0.00038 117 4YZ 0.00033 0.00050 -0.00004 0.00000 0.00056 118 14 C 1S -0.00505 0.00306 -0.00652 0.00376 -0.00011 119 2S 0.01675 -0.00698 0.01196 -0.00871 0.00072 120 2PX -0.06606 -0.00154 0.00050 0.00354 -0.01305 121 2PY -0.03741 -0.01249 0.00768 -0.01074 -0.00508 122 2PZ 0.08654 0.00060 0.00132 -0.00492 0.00442 123 3S 0.03436 -0.00353 0.01095 -0.00908 0.00648 124 3PX -0.05316 -0.00135 -0.00199 0.00425 -0.00819 125 3PY -0.01742 -0.00402 0.00317 -0.00188 -0.00235 126 3PZ 0.04911 0.00175 -0.00132 -0.00196 0.00436 127 4XX 0.00175 0.00068 -0.00030 0.00019 -0.00013 128 4YY -0.00132 -0.00030 -0.00012 -0.00031 0.00009 129 4ZZ -0.00197 0.00019 -0.00030 0.00079 0.00000 130 4XY -0.00436 0.00013 -0.00009 0.00000 0.00003 131 4XZ 0.00229 0.00006 0.00025 0.00011 -0.00031 132 4YZ 0.00620 0.00048 -0.00008 -0.00019 0.00058 133 15 H 1S -0.06120 -0.00934 -0.00167 0.00676 -0.00634 134 2S -0.05495 -0.00724 -0.00147 0.00844 -0.00604 135 16 H 1S -0.00021 0.00263 0.00051 0.00228 0.00243 136 2S -0.00149 0.00349 -0.00296 0.00487 0.00041 137 17 H 1S -0.00562 0.00064 -0.00016 0.00013 0.00028 138 2S -0.00795 -0.00125 0.00008 0.00120 0.00041 139 18 H 1S 0.00150 0.00022 -0.00037 -0.00001 -0.00092 140 2S 0.00609 0.00037 -0.00044 -0.00021 -0.00096 141 19 C 1S -0.00109 -0.00090 0.00096 -0.00057 0.00137 142 2S 0.00906 0.00265 -0.00239 0.00111 -0.00301 143 2PX 0.00787 -0.00613 0.00375 -0.00264 0.00532 144 2PY -0.02186 0.00294 -0.00283 0.00156 -0.00802 145 2PZ -0.00484 -0.00296 0.00195 -0.00165 0.00252 146 3S 0.01582 0.00059 -0.00173 0.00098 -0.00263 147 3PX 0.01561 -0.00036 0.00157 -0.00328 0.00344 148 3PY -0.00461 -0.00022 0.00093 -0.00015 -0.00335 149 3PZ -0.00742 -0.00345 0.00071 0.00177 0.00021 150 4XX 0.00061 -0.00048 -0.00031 0.00078 -0.00045 151 4YY -0.00241 0.00034 0.00017 -0.00013 0.00018 152 4ZZ 0.00065 0.00021 0.00013 -0.00068 0.00033 153 4XY 0.00208 -0.00026 0.00068 -0.00053 0.00051 154 4XZ 0.00070 0.00104 -0.00015 -0.00079 0.00003 155 4YZ 0.00113 -0.00104 0.00032 0.00065 -0.00033 156 20 O 1S 0.00953 -0.00322 0.00182 -0.00090 -0.00470 157 2S -0.02437 0.00839 -0.00409 0.00235 0.01079 158 2PX -0.03240 0.00944 0.00918 -0.01398 -0.00448 159 2PY -0.00628 -0.01046 0.01653 -0.00638 0.01261 160 2PZ -0.03092 -0.02940 0.00565 0.02477 -0.01651 161 3S -0.02986 0.00468 -0.00024 0.00267 0.01469 162 3PX -0.00691 0.00783 0.00558 -0.01124 0.00028 163 3PY -0.00930 -0.00632 0.01096 -0.00436 0.00710 164 3PZ -0.02964 -0.02040 0.00317 0.01746 -0.01091 165 4XX 0.00340 -0.00032 -0.00004 0.00019 0.00022 166 4YY 0.00113 0.00061 -0.00085 0.00032 -0.00094 167 4ZZ -0.00309 0.00039 0.00003 -0.00048 0.00014 168 4XY 0.00152 -0.00057 -0.00024 0.00030 0.00006 169 4XZ -0.00111 -0.00006 -0.00022 0.00002 0.00024 170 4YZ -0.00029 0.00114 -0.00030 -0.00107 0.00033 171 21 O 1S -0.00190 0.00001 -0.00112 -0.00027 0.00006 172 2S 0.00723 0.00037 0.00166 0.00067 0.00010 173 2PX 0.00347 0.00316 -0.00309 -0.00288 0.00582 174 2PY 0.02405 -0.00010 0.00537 -0.00049 -0.00300 175 2PZ -0.03843 -0.00257 -0.00238 0.00310 0.00420 176 3S -0.00347 -0.00165 0.00285 -0.00035 0.00067 177 3PX 0.01116 0.00260 -0.00146 -0.00278 0.00413 178 3PY 0.01958 -0.00019 0.00403 -0.00065 -0.00134 179 3PZ -0.03404 -0.00153 -0.00135 0.00229 0.00166 180 4XX 0.00260 -0.00003 0.00007 -0.00004 0.00054 181 4YY 0.00171 0.00023 0.00005 -0.00002 -0.00036 182 4ZZ -0.00161 0.00020 -0.00008 0.00005 -0.00011 183 4XY 0.00009 0.00042 -0.00039 0.00016 0.00033 184 4XZ 0.00069 -0.00002 0.00029 -0.00022 0.00000 185 4YZ -0.00022 0.00011 -0.00036 0.00031 0.00040 186 22 H 1S 0.00178 -0.00398 -0.00002 0.00291 -0.00086 187 2S -0.02142 -0.00782 0.00013 0.00705 -0.00259 188 23 H 1S 0.00640 0.00094 0.00056 -0.00334 0.00174 189 2S 0.00351 0.00366 0.00073 -0.00572 0.00256 116 117 118 119 120 116 4XZ 0.00159 117 4YZ 0.00008 0.00181 118 14 C 1S 0.00126 -0.00093 2.05261 119 2S -0.00299 0.00176 -0.06334 0.33256 120 2PX -0.00134 0.00411 0.01176 -0.01998 0.35371 121 2PY -0.00510 -0.00039 -0.00634 0.01501 0.03631 122 2PZ 0.00098 -0.01358 0.01404 -0.02170 -0.01906 123 3S -0.00359 0.00473 -0.17198 0.27273 -0.08761 124 3PX 0.00003 0.00509 0.02120 -0.04292 0.18177 125 3PY -0.00294 0.00302 -0.00657 0.00325 0.04956 126 3PZ 0.00229 -0.00620 0.00675 -0.02185 -0.07208 127 4XX 0.00006 -0.00048 -0.01239 -0.01159 0.01053 128 4YY 0.00025 0.00008 -0.01714 -0.00125 -0.00616 129 4ZZ 0.00011 0.00019 -0.01510 -0.00556 -0.00141 130 4XY 0.00031 0.00058 -0.00069 0.00120 -0.00172 131 4XZ 0.00001 -0.00019 -0.00382 0.00899 0.00965 132 4YZ 0.00019 0.00061 -0.00389 0.00798 -0.01323 133 15 H 1S 0.00355 -0.01345 0.01686 -0.03778 0.01256 134 2S 0.00266 -0.01024 0.02111 -0.04291 0.02474 135 16 H 1S 0.00114 0.00701 -0.06712 0.13219 -0.07497 136 2S 0.00217 0.00665 -0.01673 0.03913 -0.03835 137 17 H 1S 0.00112 0.00061 -0.00089 0.00093 0.00030 138 2S 0.00224 -0.00075 -0.00225 0.00354 -0.01051 139 18 H 1S -0.00020 0.00054 0.00527 -0.00989 0.02034 140 2S -0.00034 0.00087 0.00154 -0.00350 0.01467 141 19 C 1S 0.00004 0.00181 -0.00314 0.00638 0.01152 142 2S 0.00068 -0.00437 0.00673 -0.01754 -0.03150 143 2PX -0.00384 0.00547 -0.01268 0.03068 0.02354 144 2PY -0.00057 -0.00723 -0.00315 0.00785 0.03052 145 2PZ -0.00166 0.00160 -0.00739 0.01915 0.02701 146 3S -0.00112 -0.00502 0.01015 -0.01295 -0.04935 147 3PX -0.00084 0.00130 -0.01056 0.01965 -0.00271 148 3PY -0.00257 -0.00314 -0.00295 0.00740 0.03169 149 3PZ 0.00038 0.00124 -0.00561 0.00943 0.01389 150 4XX 0.00076 0.00012 -0.00080 0.00210 0.00733 151 4YY -0.00039 -0.00003 0.00216 -0.00472 -0.00926 152 4ZZ -0.00018 0.00020 -0.00173 0.00371 0.00745 153 4XY -0.00063 0.00023 -0.00068 0.00166 0.00086 154 4XZ 0.00020 -0.00020 -0.00080 0.00197 0.00588 155 4YZ -0.00006 0.00012 -0.00033 0.00055 0.00624 156 20 O 1S -0.00505 -0.00413 -0.00167 0.00506 0.00607 157 2S 0.01161 0.00922 0.00707 -0.01595 -0.01455 158 2PX -0.02005 -0.01220 -0.00948 0.02371 -0.05407 159 2PY -0.01476 0.00926 -0.02371 0.05641 0.02196 160 2PZ -0.00339 -0.00084 0.00044 -0.00377 0.05070 161 3S 0.00972 0.01448 -0.00449 -0.00279 -0.04408 162 3PX -0.01187 -0.00700 -0.00713 0.01771 -0.04783 163 3PY -0.01042 0.00564 -0.01439 0.03754 0.02404 164 3PZ -0.00064 0.00083 0.00260 -0.00728 0.05535 165 4XX 0.00006 -0.00013 0.00035 -0.00011 -0.00296 166 4YY 0.00074 -0.00074 0.00145 -0.00240 -0.00041 167 4ZZ -0.00023 -0.00017 0.00100 -0.00105 0.00402 168 4XY 0.00079 0.00053 -0.00095 0.00216 0.00302 169 4XZ 0.00065 0.00001 -0.00014 0.00039 0.00122 170 4YZ 0.00029 0.00010 -0.00075 0.00153 0.00079 171 21 O 1S 0.00024 0.00031 0.00575 -0.00817 -0.02660 172 2S -0.00049 -0.00054 -0.01014 0.01261 0.06257 173 2PX 0.00024 0.00542 0.05526 -0.11975 -0.16220 174 2PY -0.00140 -0.00363 -0.02650 0.05514 0.08201 175 2PZ 0.00091 0.00347 0.03854 -0.07484 -0.18835 176 3S -0.00291 -0.00097 0.00858 -0.01458 0.03695 177 3PX 0.00006 0.00252 0.02443 -0.05740 -0.09467 178 3PY -0.00124 -0.00270 -0.02158 0.04412 0.05066 179 3PZ 0.00036 0.00313 0.01944 -0.03656 -0.09279 180 4XX 0.00008 -0.00008 -0.00264 0.00397 -0.00732 181 4YY 0.00014 -0.00034 -0.00114 0.00121 0.00361 182 4ZZ -0.00004 0.00041 -0.00133 0.00154 0.00646 183 4XY 0.00011 0.00019 0.00424 -0.00849 -0.00830 184 4XZ -0.00009 0.00008 -0.00528 0.00877 0.00426 185 4YZ 0.00015 0.00004 0.00346 -0.00613 -0.01220 186 22 H 1S 0.00022 0.00136 -0.00128 0.00252 0.00528 187 2S 0.00116 0.00382 0.00094 -0.00186 0.03560 188 23 H 1S -0.00117 -0.00005 -0.00640 0.01539 0.02375 189 2S -0.00167 0.00088 -0.00610 0.01492 0.04139 121 122 123 124 125 121 2PY 0.42805 122 2PZ 0.02885 0.37250 123 3S -0.01081 -0.02659 0.29973 124 3PX 0.03494 -0.08694 -0.06708 0.12473 125 3PY 0.11867 -0.01996 0.00399 0.03310 0.05430 126 3PZ -0.00935 0.15202 0.00052 -0.06146 -0.02262 127 4XX -0.00768 0.01099 -0.00903 0.00247 -0.00219 128 4YY 0.01253 -0.00529 -0.00021 0.00008 0.00157 129 4ZZ -0.01278 -0.00455 -0.00500 -0.00044 -0.00161 130 4XY 0.00375 -0.01206 0.00208 0.00129 0.00261 131 4XZ -0.01029 0.00675 0.00357 0.00042 -0.00122 132 4YZ -0.00743 -0.00864 0.01236 -0.00582 -0.00152 133 15 H 1S -0.04264 -0.00218 -0.07011 0.00642 -0.02493 134 2S -0.07153 0.00607 -0.06765 0.00799 -0.02647 135 16 H 1S -0.16957 -0.18397 0.13427 -0.02269 -0.03640 136 2S -0.14224 -0.16121 0.04263 0.00484 -0.02193 137 17 H 1S -0.00055 0.00171 0.00695 -0.00100 -0.00437 138 2S -0.00519 0.00986 0.00816 -0.01119 -0.01101 139 18 H 1S 0.00878 -0.00529 -0.03049 0.00988 0.01592 140 2S 0.00001 -0.01675 -0.02130 0.00873 0.01604 141 19 C 1S 0.00990 0.00088 0.00659 0.00869 0.00707 142 2S -0.03286 0.00092 -0.00918 -0.01919 -0.01699 143 2PX 0.02100 0.02323 0.04600 0.02153 0.00387 144 2PY -0.02359 0.03727 -0.01696 0.02818 -0.02953 145 2PZ 0.00822 -0.00102 0.03498 0.02188 -0.00445 146 3S -0.04941 -0.00081 0.00519 -0.02303 -0.02301 147 3PX 0.01598 0.03443 0.02794 -0.00700 -0.00175 148 3PY -0.00309 0.02777 -0.00490 0.01051 0.00031 149 3PZ 0.00429 -0.00634 0.00688 0.01224 0.00258 150 4XX -0.00190 0.00471 -0.00284 0.00316 0.00097 151 4YY 0.00494 -0.00647 -0.00306 -0.00456 0.00140 152 4ZZ -0.00112 0.00216 0.00512 0.00388 -0.00126 153 4XY 0.00201 0.00227 0.00068 -0.00386 0.00347 154 4XZ 0.00055 0.00268 0.00163 0.00126 -0.00086 155 4YZ 0.00076 -0.00037 0.00114 0.00306 0.00150 156 20 O 1S 0.00187 0.00720 -0.02204 -0.00010 -0.00839 157 2S -0.01745 -0.01527 0.04462 0.00142 0.01356 158 2PX 0.04109 0.03139 0.03899 -0.06130 0.00425 159 2PY 0.05732 0.01759 0.12848 -0.02256 0.07207 160 2PZ 0.04293 -0.05476 -0.01854 0.06051 0.04181 161 3S 0.02610 -0.04177 0.08733 -0.00886 0.03795 162 3PX 0.02585 0.03642 0.03135 -0.05162 -0.00044 163 3PY 0.04144 0.00843 0.08185 -0.00996 0.05020 164 3PZ 0.03221 -0.04925 -0.02233 0.05505 0.03131 165 4XX -0.00359 0.00422 0.00069 -0.00177 -0.00133 166 4YY -0.00269 0.00110 -0.00732 0.00045 -0.00374 167 4ZZ -0.00274 -0.00165 -0.00196 0.00144 -0.00125 168 4XY 0.00611 -0.00029 -0.00006 0.00314 0.00169 169 4XZ 0.00119 0.00038 0.00026 0.00113 -0.00043 170 4YZ 0.00423 -0.00014 -0.00025 0.00006 -0.00031 171 21 O 1S 0.00953 -0.02436 0.03492 0.00475 0.01020 172 2S -0.03255 0.05495 -0.08913 -0.01373 -0.02120 173 2PX 0.10594 -0.18093 -0.03539 -0.03145 0.01152 174 2PY -0.03446 0.07953 0.06758 -0.02143 0.04807 175 2PZ 0.07733 -0.08634 -0.08964 -0.07251 0.03327 176 3S 0.02900 0.05863 -0.13468 -0.02483 -0.01206 177 3PX 0.05562 -0.08462 -0.00257 -0.02166 -0.00067 178 3PY -0.03049 0.06483 0.05256 -0.01952 0.02862 179 3PZ 0.04358 -0.06402 -0.05651 -0.03125 0.02423 180 4XX -0.00643 0.00497 0.00520 -0.00493 -0.00303 181 4YY -0.00068 0.00434 0.00233 -0.00108 0.00265 182 4ZZ -0.00547 -0.00851 0.00369 0.00568 -0.00102 183 4XY -0.00376 -0.00942 -0.00425 -0.00179 -0.00214 184 4XZ -0.00366 0.00103 0.00578 0.00025 -0.00086 185 4YZ -0.00314 -0.00307 -0.00522 -0.00470 -0.00169 186 22 H 1S -0.00494 0.00591 -0.00400 0.00739 0.00321 187 2S 0.00678 -0.02526 -0.02480 0.03243 0.01792 188 23 H 1S -0.00702 0.01455 0.03113 0.01288 -0.01181 189 2S 0.00541 0.01430 0.02964 0.01983 -0.00734 126 127 128 129 130 126 3PZ 0.08173 127 4XX 0.00351 0.00257 128 4YY -0.00049 -0.00066 0.00122 129 4ZZ -0.00234 -0.00051 -0.00036 0.00177 130 4XY -0.00470 -0.00076 0.00008 0.00055 0.00157 131 4XZ -0.00012 0.00029 -0.00086 0.00049 -0.00038 132 4YZ -0.00033 -0.00050 0.00004 0.00000 0.00056 133 15 H 1S -0.00021 0.00263 0.00051 0.00228 -0.00243 134 2S -0.00149 0.00349 -0.00296 0.00487 -0.00041 135 16 H 1S -0.06121 -0.00934 -0.00167 0.00676 0.00634 136 2S -0.05495 -0.00724 -0.00147 0.00844 0.00604 137 17 H 1S 0.00150 0.00022 -0.00037 -0.00001 0.00092 138 2S 0.00609 0.00037 -0.00044 -0.00021 0.00096 139 18 H 1S -0.00562 0.00064 -0.00016 0.00013 -0.00028 140 2S -0.00796 -0.00125 0.00008 0.00120 -0.00041 141 19 C 1S -0.00109 -0.00090 0.00096 -0.00057 -0.00137 142 2S 0.00906 0.00265 -0.00239 0.00111 0.00301 143 2PX 0.00788 -0.00613 0.00374 -0.00264 -0.00532 144 2PY 0.02186 -0.00294 0.00283 -0.00156 -0.00802 145 2PZ -0.00484 -0.00296 0.00195 -0.00165 -0.00252 146 3S 0.01582 0.00059 -0.00173 0.00098 0.00263 147 3PX 0.01561 -0.00036 0.00157 -0.00328 -0.00344 148 3PY 0.00461 0.00022 -0.00093 0.00015 -0.00335 149 3PZ -0.00742 -0.00345 0.00071 0.00177 -0.00021 150 4XX 0.00061 -0.00048 -0.00031 0.00078 0.00045 151 4YY -0.00241 0.00034 0.00017 -0.00013 -0.00018 152 4ZZ 0.00065 0.00021 0.00013 -0.00067 -0.00033 153 4XY -0.00208 0.00026 -0.00068 0.00053 0.00051 154 4XZ 0.00070 0.00104 -0.00015 -0.00079 -0.00003 155 4YZ -0.00113 0.00104 -0.00032 -0.00065 -0.00033 156 20 O 1S -0.00190 0.00001 -0.00112 -0.00027 -0.00006 157 2S 0.00722 0.00037 0.00166 0.00067 -0.00010 158 2PX 0.00347 0.00316 -0.00309 -0.00288 -0.00582 159 2PY -0.02406 0.00010 -0.00537 0.00049 -0.00300 160 2PZ -0.03843 -0.00257 -0.00237 0.00310 -0.00420 161 3S -0.00347 -0.00165 0.00285 -0.00035 -0.00067 162 3PX 0.01116 0.00260 -0.00146 -0.00278 -0.00413 163 3PY -0.01958 0.00019 -0.00403 0.00066 -0.00134 164 3PZ -0.03404 -0.00153 -0.00135 0.00230 -0.00166 165 4XX 0.00260 -0.00003 0.00007 -0.00004 -0.00054 166 4YY 0.00171 0.00023 0.00005 -0.00002 0.00036 167 4ZZ -0.00161 0.00020 -0.00008 0.00005 0.00010 168 4XY -0.00009 -0.00042 0.00039 -0.00016 0.00033 169 4XZ 0.00069 -0.00002 0.00029 -0.00022 0.00000 170 4YZ 0.00022 -0.00011 0.00036 -0.00031 0.00040 171 21 O 1S 0.00952 -0.00322 0.00182 -0.00090 0.00470 172 2S -0.02437 0.00839 -0.00409 0.00235 -0.01079 173 2PX -0.03240 0.00944 0.00918 -0.01398 0.00448 174 2PY 0.00628 0.01046 -0.01653 0.00638 0.01261 175 2PZ -0.03092 -0.02940 0.00565 0.02477 0.01651 176 3S -0.02986 0.00468 -0.00024 0.00267 -0.01469 177 3PX -0.00691 0.00783 0.00558 -0.01124 -0.00028 178 3PY 0.00929 0.00632 -0.01096 0.00436 0.00711 179 3PZ -0.02963 -0.02040 0.00316 0.01746 0.01091 180 4XX 0.00340 -0.00032 -0.00004 0.00019 -0.00022 181 4YY 0.00113 0.00061 -0.00085 0.00032 0.00094 182 4ZZ -0.00309 0.00039 0.00003 -0.00048 -0.00014 183 4XY -0.00152 0.00057 0.00024 -0.00030 0.00006 184 4XZ -0.00111 -0.00006 -0.00022 0.00002 -0.00024 185 4YZ 0.00029 -0.00114 0.00030 0.00107 0.00033 186 22 H 1S 0.00178 -0.00398 -0.00002 0.00291 0.00085 187 2S -0.02142 -0.00782 0.00013 0.00705 0.00259 188 23 H 1S 0.00640 0.00094 0.00056 -0.00334 -0.00174 189 2S 0.00351 0.00366 0.00073 -0.00572 -0.00256 131 132 133 134 135 131 4XZ 0.00159 132 4YZ -0.00008 0.00181 133 15 H 1S 0.00114 -0.00701 0.21512 134 2S 0.00217 -0.00665 0.15897 0.14252 135 16 H 1S 0.00355 0.01345 -0.00991 -0.00501 0.21512 136 2S 0.00266 0.01024 -0.00501 -0.00014 0.15897 137 17 H 1S -0.00021 -0.00054 -0.00266 0.01600 -0.00222 138 2S -0.00034 -0.00087 0.01259 0.03127 -0.00346 139 18 H 1S 0.00112 -0.00061 -0.00222 -0.00824 -0.00266 140 2S 0.00224 0.00075 -0.00346 -0.01426 0.01259 141 19 C 1S 0.00004 -0.00181 -0.00640 -0.00664 -0.00640 142 2S 0.00068 0.00437 0.01742 0.01862 0.01742 143 2PX -0.00384 -0.00547 -0.02347 -0.03204 -0.02347 144 2PY 0.00057 -0.00723 0.02368 0.02341 -0.02368 145 2PZ -0.00166 -0.00160 -0.00883 -0.02335 -0.00883 146 3S -0.00112 0.00502 0.02693 0.02467 0.02692 147 3PX -0.00084 -0.00130 -0.01896 -0.02622 -0.01896 148 3PY 0.00257 -0.00314 0.01605 0.01285 -0.01605 149 3PZ 0.00038 -0.00124 0.00207 0.00066 0.00207 150 4XX 0.00076 -0.00012 0.00020 0.00292 0.00020 151 4YY -0.00039 0.00003 -0.00001 -0.00055 -0.00001 152 4ZZ -0.00018 -0.00020 -0.00167 -0.00352 -0.00167 153 4XY 0.00063 0.00023 -0.00039 -0.00063 0.00039 154 4XZ 0.00020 0.00020 -0.00196 -0.00319 -0.00196 155 4YZ 0.00006 0.00012 0.00185 0.00224 -0.00185 156 20 O 1S 0.00024 -0.00031 0.01282 0.01379 -0.00279 157 2S -0.00049 0.00054 -0.02691 -0.02821 0.00880 158 2PX 0.00024 -0.00542 0.01029 0.00389 -0.02792 159 2PY 0.00140 -0.00363 -0.02050 -0.02782 -0.02038 160 2PZ 0.00091 -0.00347 0.05197 0.09369 -0.00863 161 3S -0.00291 0.00097 -0.06288 -0.05497 0.01004 162 3PX 0.00006 -0.00252 -0.00199 -0.01334 -0.02086 163 3PY 0.00124 -0.00270 -0.01344 -0.01586 -0.01409 164 3PZ 0.00036 -0.00313 0.04013 0.06764 -0.00676 165 4XX 0.00008 0.00008 0.00263 0.00065 -0.00019 166 4YY 0.00014 0.00034 0.00078 0.00208 0.00068 167 4ZZ -0.00004 -0.00041 0.00410 0.00237 -0.00004 168 4XY -0.00011 0.00019 -0.00297 -0.00282 -0.00091 169 4XZ -0.00009 -0.00008 0.00342 0.00108 -0.00087 170 4YZ -0.00015 0.00004 -0.00327 -0.00477 -0.00058 171 21 O 1S -0.00505 0.00413 -0.00279 -0.00197 0.01282 172 2S 0.01161 -0.00922 0.00880 0.00720 -0.02690 173 2PX -0.02005 0.01220 -0.02792 -0.05717 0.01029 174 2PY 0.01476 0.00926 0.02038 0.04584 0.02050 175 2PZ -0.00340 0.00084 -0.00863 0.00700 0.05198 176 3S 0.00972 -0.01448 0.01004 -0.00119 -0.06288 177 3PX -0.01187 0.00699 -0.02086 -0.04128 -0.00200 178 3PY 0.01042 0.00564 0.01409 0.02974 0.01344 179 3PZ -0.00064 -0.00083 -0.00676 0.00661 0.04014 180 4XX 0.00006 0.00013 -0.00019 0.00011 0.00263 181 4YY 0.00074 0.00074 0.00068 0.00223 0.00078 182 4ZZ -0.00023 0.00017 -0.00004 -0.00076 0.00410 183 4XY -0.00079 0.00053 0.00091 -0.00028 0.00297 184 4XZ 0.00065 -0.00001 -0.00087 -0.00097 0.00342 185 4YZ -0.00029 0.00010 0.00058 0.00074 0.00327 186 22 H 1S 0.00022 -0.00136 0.00315 0.01186 0.00315 187 2S 0.00116 -0.00382 0.00884 0.02650 0.00884 188 23 H 1S -0.00117 0.00005 -0.00859 -0.02133 -0.00859 189 2S -0.00167 -0.00088 -0.01971 -0.03376 -0.01971 136 137 138 139 140 136 2S 0.14252 137 17 H 1S -0.00825 0.21677 138 2S -0.01426 0.17930 0.17241 139 18 H 1S 0.01601 -0.02802 -0.03300 0.21677 140 2S 0.03128 -0.03301 -0.03951 0.17930 0.17241 141 19 C 1S -0.00664 0.00065 0.00001 0.00065 0.00001 142 2S 0.01862 -0.00191 0.00067 -0.00191 0.00066 143 2PX -0.03203 0.00270 0.00041 0.00270 0.00041 144 2PY -0.02341 -0.00507 -0.00585 0.00507 0.00585 145 2PZ -0.02334 0.00138 -0.00251 0.00138 -0.00251 146 3S 0.02467 -0.00317 -0.00050 -0.00317 -0.00050 147 3PX -0.02622 0.00186 0.00212 0.00186 0.00212 148 3PY -0.01285 -0.00537 -0.00795 0.00537 0.00796 149 3PZ 0.00066 0.00104 0.00150 0.00104 0.00150 150 4XX 0.00292 0.00052 0.00096 0.00052 0.00096 151 4YY -0.00055 -0.00043 -0.00048 -0.00043 -0.00048 152 4ZZ -0.00352 0.00012 -0.00048 0.00012 -0.00048 153 4XY 0.00063 -0.00038 -0.00090 0.00038 0.00090 154 4XZ -0.00320 -0.00003 -0.00060 -0.00003 -0.00060 155 4YZ -0.00224 0.00021 0.00118 -0.00021 -0.00118 156 20 O 1S -0.00197 -0.00258 -0.00236 0.00093 0.00141 157 2S 0.00720 0.00478 0.00441 -0.00183 -0.00309 158 2PX -0.05717 -0.01275 -0.02354 -0.00017 0.00322 159 2PY -0.04583 -0.00189 -0.00791 0.00170 0.00048 160 2PZ 0.00701 0.00315 0.02458 0.00091 -0.00476 161 3S -0.00119 0.01924 0.01852 -0.00731 -0.00846 162 3PX -0.04128 -0.01151 -0.01922 0.00048 0.00270 163 3PY -0.02974 -0.00251 -0.00760 0.00153 0.00017 164 3PZ 0.00662 0.00139 0.01707 0.00141 -0.00447 165 4XX 0.00011 -0.00134 -0.00120 0.00042 0.00081 166 4YY 0.00223 -0.00040 0.00027 0.00010 0.00013 167 4ZZ -0.00076 -0.00038 -0.00064 0.00013 -0.00029 168 4XY 0.00028 0.00065 0.00086 0.00007 -0.00013 169 4XZ -0.00097 0.00033 0.00069 -0.00006 -0.00020 170 4YZ -0.00074 0.00017 -0.00077 0.00006 0.00020 171 21 O 1S 0.01379 0.00093 0.00141 -0.00258 -0.00236 172 2S -0.02820 -0.00183 -0.00309 0.00478 0.00441 173 2PX 0.00388 -0.00017 0.00322 -0.01275 -0.02355 174 2PY 0.02782 -0.00170 -0.00048 0.00189 0.00792 175 2PZ 0.09369 0.00091 -0.00475 0.00315 0.02459 176 3S -0.05496 -0.00731 -0.00845 0.01925 0.01852 177 3PX -0.01335 0.00048 0.00270 -0.01151 -0.01923 178 3PY 0.01586 -0.00153 -0.00017 0.00251 0.00760 179 3PZ 0.06765 0.00141 -0.00447 0.00139 0.01707 180 4XX 0.00065 0.00042 0.00081 -0.00134 -0.00120 181 4YY 0.00208 0.00010 0.00013 -0.00040 0.00027 182 4ZZ 0.00237 0.00013 -0.00029 -0.00038 -0.00064 183 4XY 0.00282 -0.00007 0.00013 -0.00065 -0.00086 184 4XZ 0.00108 -0.00006 -0.00020 0.00033 0.00069 185 4YZ 0.00477 -0.00006 -0.00020 -0.00017 0.00077 186 22 H 1S 0.01186 0.00165 0.00413 0.00165 0.00413 187 2S 0.02650 0.00327 0.00566 0.00327 0.00566 188 23 H 1S -0.02133 0.00037 -0.00304 0.00037 -0.00304 189 2S -0.03376 0.00003 -0.00685 0.00003 -0.00685 141 142 143 144 145 141 19 C 1S 2.04988 142 2S -0.06565 0.34507 143 2PX -0.01935 0.03140 0.38993 144 2PY 0.00000 0.00000 0.00000 0.29478 145 2PZ -0.00692 0.01464 -0.02505 0.00001 0.46071 146 3S -0.14933 0.26010 0.06912 0.00000 0.01024 147 3PX -0.01725 0.03492 0.12990 0.00000 0.00344 148 3PY 0.00000 0.00000 0.00000 0.07132 0.00000 149 3PZ -0.00163 0.00466 -0.00311 0.00000 0.16103 150 4XX -0.01697 -0.00181 0.00431 0.00000 -0.01505 151 4YY -0.01319 -0.01006 -0.02120 0.00000 -0.00792 152 4ZZ -0.01826 0.00097 0.01463 0.00000 0.02224 153 4XY 0.00000 0.00000 0.00000 -0.02764 0.00000 154 4XZ 0.00017 0.00018 -0.01751 0.00000 0.01527 155 4YZ 0.00000 0.00000 0.00000 -0.01019 0.00000 156 20 O 1S 0.00368 -0.00203 0.02027 -0.02801 0.00807 157 2S -0.00672 0.00297 -0.04948 0.06706 -0.01882 158 2PX -0.03469 0.07270 -0.09686 0.17470 -0.03597 159 2PY 0.05992 -0.13211 0.18916 -0.22062 0.06968 160 2PZ -0.01056 0.01809 -0.03502 0.06343 -0.01039 161 3S 0.01957 -0.05250 -0.03486 0.03409 -0.01700 162 3PX -0.01125 0.02665 -0.05638 0.07986 -0.00578 163 3PY 0.03577 -0.07755 0.11133 -0.13355 0.03808 164 3PZ -0.00085 -0.00022 -0.00521 0.02265 -0.02127 165 4XX -0.00075 0.00110 0.00914 -0.00066 -0.00076 166 4YY -0.00707 0.01324 -0.01503 0.01036 -0.00495 167 4ZZ 0.00146 -0.00268 0.00327 -0.00276 0.00639 168 4XY 0.00478 -0.00902 0.00117 -0.00632 0.00327 169 4XZ -0.00072 0.00063 0.00111 -0.00043 0.00698 170 4YZ 0.00109 -0.00218 0.00149 0.00046 -0.00678 171 21 O 1S 0.00368 -0.00203 0.02027 0.02801 0.00807 172 2S -0.00672 0.00297 -0.04948 -0.06706 -0.01881 173 2PX -0.03470 0.07270 -0.09686 -0.17470 -0.03595 174 2PY -0.05992 0.13211 -0.18916 -0.22062 -0.06967 175 2PZ -0.01056 0.01809 -0.03501 -0.06342 -0.01038 176 3S 0.01957 -0.05250 -0.03485 -0.03409 -0.01700 177 3PX -0.01125 0.02665 -0.05638 -0.07986 -0.00578 178 3PY -0.03577 0.07755 -0.11134 -0.13355 -0.03807 179 3PZ -0.00085 -0.00022 -0.00520 -0.02264 -0.02126 180 4XX -0.00075 0.00110 0.00914 0.00066 -0.00076 181 4YY -0.00707 0.01324 -0.01503 -0.01036 -0.00495 182 4ZZ 0.00146 -0.00268 0.00327 0.00276 0.00639 183 4XY -0.00478 0.00902 -0.00117 -0.00632 -0.00327 184 4XZ -0.00072 0.00063 0.00111 0.00043 0.00698 185 4YZ -0.00109 0.00218 -0.00149 0.00046 0.00678 186 22 H 1S -0.05869 0.11885 0.21469 -0.00001 -0.17352 187 2S -0.00827 0.02349 0.17723 -0.00001 -0.16445 188 23 H 1S -0.06049 0.12724 0.04988 0.00001 0.27570 189 2S -0.01309 0.03866 0.02091 0.00001 0.22750 146 147 148 149 150 146 3S 0.23162 147 3PX 0.03445 0.05548 148 3PY 0.00000 0.00000 0.02776 149 3PZ -0.00044 -0.00132 0.00000 0.06559 150 4XX 0.00000 -0.00077 0.00000 -0.00237 0.00243 151 4YY -0.01252 -0.00632 0.00000 -0.00359 -0.00114 152 4ZZ 0.00474 0.00611 0.00000 0.00601 -0.00063 153 4XY 0.00000 0.00000 -0.00411 0.00000 0.00000 154 4XZ -0.00242 -0.00338 0.00000 0.00255 -0.00114 155 4YZ 0.00000 0.00000 -0.00226 0.00000 0.00000 156 20 O 1S 0.02965 -0.00241 -0.00259 -0.00277 0.00099 157 2S -0.07504 0.00617 0.00242 0.00519 -0.00186 158 2PX 0.04356 -0.01033 0.07792 -0.04616 -0.02081 159 2PY -0.09851 0.06249 -0.01595 0.02576 -0.00948 160 2PZ 0.00492 -0.04482 0.01984 0.04518 0.01054 161 3S -0.13434 0.01247 -0.00764 0.01191 -0.00485 162 3PX 0.01208 -0.00013 0.04103 -0.02741 -0.01459 163 3PY -0.05908 0.03572 -0.00586 0.01362 -0.00613 164 3PZ -0.00684 -0.02735 0.00587 0.02749 0.00906 165 4XX 0.00253 0.00327 0.00023 0.00008 0.00018 166 4YY 0.00995 -0.00460 0.00088 -0.00199 0.00064 167 4ZZ -0.00061 0.00084 -0.00006 0.00090 -0.00056 168 4XY -0.00667 -0.00074 -0.00320 0.00251 0.00093 169 4XZ -0.00039 0.00116 -0.00090 0.00266 -0.00004 170 4YZ -0.00167 0.00140 -0.00068 -0.00418 0.00001 171 21 O 1S 0.02965 -0.00241 0.00259 -0.00277 0.00099 172 2S -0.07504 0.00617 -0.00242 0.00519 -0.00186 173 2PX 0.04356 -0.01033 -0.07792 -0.04616 -0.02081 174 2PY 0.09851 -0.06250 -0.01595 -0.02575 0.00948 175 2PZ 0.00492 -0.04482 -0.01983 0.04518 0.01054 176 3S -0.13434 0.01247 0.00764 0.01192 -0.00485 177 3PX 0.01208 -0.00013 -0.04104 -0.02741 -0.01459 178 3PY 0.05908 -0.03572 -0.00586 -0.01362 0.00613 179 3PZ -0.00684 -0.02735 -0.00587 0.02749 0.00906 180 4XX 0.00253 0.00327 -0.00023 0.00008 0.00018 181 4YY 0.00995 -0.00460 -0.00088 -0.00199 0.00064 182 4ZZ -0.00061 0.00084 0.00006 0.00090 -0.00056 183 4XY 0.00667 0.00074 -0.00320 -0.00251 -0.00093 184 4XZ -0.00039 0.00116 0.00090 0.00266 -0.00004 185 4YZ 0.00167 -0.00140 -0.00068 0.00418 -0.00001 186 22 H 1S 0.11411 0.06669 0.00000 -0.04678 0.01189 187 2S 0.03153 0.03660 0.00000 -0.02963 0.01582 188 23 H 1S 0.10522 0.03671 0.00000 0.08872 -0.01010 189 2S 0.03140 0.02454 0.00000 0.06330 -0.01137 151 152 153 154 155 151 4YY 0.00355 152 4ZZ -0.00161 0.00259 153 4XY 0.00000 0.00000 0.00351 154 4XZ 0.00048 0.00084 0.00000 0.00234 155 4YZ 0.00000 0.00000 0.00055 0.00000 0.00183 156 20 O 1S -0.00619 0.00363 0.00596 -0.00064 0.00162 157 2S 0.01488 -0.00781 -0.01406 0.00193 -0.00409 158 2PX 0.02163 -0.00450 -0.00416 0.00781 -0.01290 159 2PY 0.00439 0.00732 0.02790 -0.00848 0.00888 160 2PZ 0.00455 -0.01651 -0.01233 -0.01794 0.02081 161 3S 0.02278 -0.01117 -0.01300 -0.00159 -0.00067 162 3PX 0.01356 -0.00074 0.00047 0.00694 -0.00861 163 3PY 0.00339 0.00408 0.01782 -0.00507 0.00512 164 3PZ 0.00147 -0.01071 -0.00718 -0.01303 0.01492 165 4XX -0.00055 0.00023 0.00004 -0.00057 0.00022 166 4YY -0.00033 -0.00056 -0.00123 0.00071 -0.00036 167 4ZZ -0.00034 0.00092 0.00065 0.00050 -0.00038 168 4XY -0.00082 0.00020 0.00007 -0.00009 0.00046 169 4XZ -0.00034 0.00049 -0.00026 0.00035 0.00001 170 4YZ -0.00022 0.00038 0.00008 0.00059 -0.00096 171 21 O 1S -0.00619 0.00363 -0.00596 -0.00064 -0.00162 172 2S 0.01488 -0.00781 0.01406 0.00193 0.00409 173 2PX 0.02163 -0.00450 0.00416 0.00781 0.01289 174 2PY -0.00439 -0.00733 0.02790 0.00848 0.00888 175 2PZ 0.00455 -0.01651 0.01233 -0.01794 -0.02081 176 3S 0.02277 -0.01117 0.01300 -0.00159 0.00067 177 3PX 0.01356 -0.00074 -0.00047 0.00694 0.00861 178 3PY -0.00339 -0.00409 0.01782 0.00506 0.00511 179 3PZ 0.00147 -0.01071 0.00718 -0.01303 -0.01492 180 4XX -0.00055 0.00023 -0.00004 -0.00057 -0.00022 181 4YY -0.00033 -0.00056 0.00123 0.00071 0.00036 182 4ZZ -0.00034 0.00092 -0.00065 0.00050 0.00038 183 4XY 0.00083 -0.00020 0.00007 0.00009 0.00046 184 4XZ -0.00034 0.00049 0.00026 0.00035 -0.00001 185 4YZ 0.00022 -0.00038 0.00008 -0.00059 -0.00096 186 22 H 1S -0.01320 -0.00199 0.00000 -0.01732 0.00000 187 2S -0.01024 -0.00600 0.00000 -0.01983 0.00000 188 23 H 1S -0.01175 0.01846 0.00000 0.00997 0.00000 189 2S -0.00629 0.01678 0.00000 0.01244 0.00000 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.17780 0.50274 158 2PX -0.00636 0.01603 0.61894 159 2PY -0.03934 0.07420 0.05182 0.66749 160 2PZ -0.01473 0.02194 -0.12923 0.00026 0.74388 161 3S -0.24634 0.59439 0.01671 0.21225 0.11207 162 3PX -0.00455 0.01075 0.37212 0.06147 -0.14989 163 3PY -0.02576 0.04951 0.05982 0.42594 0.00056 164 3PZ -0.01066 0.01633 -0.13511 0.00844 0.49383 165 4XX -0.01619 -0.00080 -0.00625 0.00495 0.00255 166 4YY -0.01262 -0.00841 -0.00035 -0.04102 0.00096 167 4ZZ -0.01277 -0.00781 0.00492 0.00627 -0.01860 168 4XY 0.00166 -0.00377 -0.02715 -0.00461 0.00501 169 4XZ -0.00340 0.00727 -0.00842 -0.00122 -0.00375 170 4YZ 0.00109 -0.00217 0.00342 -0.00831 -0.02954 171 21 O 1S 0.00077 -0.00160 -0.00910 -0.01112 -0.00310 172 2S -0.00160 0.00453 0.01812 0.02882 0.00330 173 2PX -0.00910 0.01812 0.00971 -0.00655 -0.01634 174 2PY 0.01112 -0.02882 0.00655 0.13503 -0.00427 175 2PZ -0.00310 0.00331 -0.01634 0.00426 -0.01311 176 3S -0.01102 0.02308 0.07517 0.06162 0.01891 177 3PX -0.01177 0.02562 0.02097 -0.00494 -0.01554 178 3PY 0.00498 -0.01320 0.01229 0.10394 -0.00625 179 3PZ -0.00397 0.00694 -0.00998 0.00409 -0.01049 180 4XX 0.00000 0.00009 -0.00255 0.00359 -0.00261 181 4YY 0.00031 -0.00108 0.00115 -0.00255 -0.00063 182 4ZZ -0.00004 0.00051 -0.00203 0.00080 -0.00135 183 4XY -0.00099 0.00234 0.00158 -0.00246 -0.00155 184 4XZ 0.00039 -0.00093 0.00036 0.00261 -0.00268 185 4YZ -0.00056 0.00137 -0.00055 -0.00314 -0.00084 186 22 H 1S 0.00801 -0.02061 -0.06404 0.01288 0.05214 187 2S 0.00100 -0.00591 -0.12384 0.03428 0.13123 188 23 H 1S 0.01123 -0.02517 0.00186 0.01429 -0.06398 189 2S 0.00725 -0.01491 0.02332 0.03433 -0.11728 161 162 163 164 165 161 3S 0.76067 162 3PX 0.01070 0.23558 163 3PY 0.13519 0.05351 0.27449 164 3PZ 0.07651 -0.12928 0.00437 0.33561 165 4XX -0.00067 -0.00335 0.00251 0.00185 0.00074 166 4YY -0.01783 -0.00225 -0.02579 -0.00022 -0.00028 167 4ZZ -0.01079 0.00471 0.00415 -0.01187 0.00002 168 4XY -0.00352 -0.01606 -0.00408 0.00536 0.00009 169 4XZ 0.00701 -0.00438 -0.00132 -0.00179 0.00011 170 4YZ -0.00676 0.00422 -0.00516 -0.01899 -0.00027 171 21 O 1S -0.01102 -0.01177 -0.00498 -0.00397 0.00000 172 2S 0.02308 0.02562 0.01320 0.00693 0.00009 173 2PX 0.07517 0.02097 -0.01229 -0.00998 -0.00255 174 2PY -0.06162 0.00494 0.10394 -0.00410 -0.00359 175 2PZ 0.01892 -0.01554 0.00625 -0.01049 -0.00261 176 3S 0.06983 0.06312 0.03226 0.01408 0.00030 177 3PX 0.06312 0.02448 -0.00922 -0.01258 -0.00108 178 3PY -0.03226 0.00922 0.07743 -0.00647 -0.00177 179 3PZ 0.01409 -0.01258 0.00647 -0.00571 -0.00182 180 4XX 0.00030 -0.00108 0.00177 -0.00182 0.00036 181 4YY -0.00505 0.00019 -0.00042 -0.00089 -0.00033 182 4ZZ 0.00033 -0.00127 0.00037 -0.00048 0.00001 183 4XY 0.00364 0.00128 -0.00200 -0.00105 0.00004 184 4XZ -0.00163 0.00074 0.00161 -0.00200 0.00003 185 4YZ 0.00165 -0.00027 -0.00232 -0.00130 0.00004 186 22 H 1S -0.03252 -0.05656 0.00786 0.04854 0.00535 187 2S 0.00353 -0.09829 0.02123 0.10792 0.00406 188 23 H 1S -0.05213 0.01063 0.00658 -0.05255 0.00087 189 2S -0.03215 0.03141 0.02008 -0.08476 -0.00049 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00029 0.00115 168 4XY 0.00013 -0.00025 0.00154 169 4XZ -0.00005 0.00011 0.00035 0.00055 170 4YZ 0.00043 0.00061 0.00006 0.00011 0.00156 171 21 O 1S 0.00031 -0.00004 0.00099 0.00039 0.00056 172 2S -0.00108 0.00051 -0.00234 -0.00093 -0.00137 173 2PX 0.00115 -0.00203 -0.00158 0.00036 0.00055 174 2PY 0.00255 -0.00080 -0.00246 -0.00261 -0.00314 175 2PZ -0.00063 -0.00135 0.00155 -0.00268 0.00084 176 3S -0.00505 0.00033 -0.00364 -0.00163 -0.00165 177 3PX 0.00019 -0.00127 -0.00128 0.00074 0.00027 178 3PY 0.00042 -0.00037 -0.00200 -0.00161 -0.00232 179 3PZ -0.00089 -0.00048 0.00105 -0.00200 0.00130 180 4XX -0.00033 0.00001 -0.00004 0.00003 -0.00004 181 4YY 0.00088 -0.00023 -0.00016 -0.00012 -0.00005 182 4ZZ -0.00023 0.00030 0.00004 0.00017 0.00001 183 4XY 0.00016 -0.00004 -0.00043 0.00001 -0.00006 184 4XZ -0.00012 0.00017 -0.00001 0.00010 -0.00001 185 4YZ 0.00005 -0.00001 -0.00006 0.00001 -0.00017 186 22 H 1S -0.00056 -0.00300 -0.00115 -0.00170 0.00049 187 2S -0.00325 -0.00390 0.00318 -0.00187 -0.00198 188 23 H 1S 0.00015 0.00490 -0.00128 0.00491 -0.00201 189 2S -0.00212 0.00625 -0.00065 0.00411 0.00132 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.17780 0.50274 173 2PX -0.00636 0.01603 0.61894 174 2PY 0.03934 -0.07420 -0.05183 0.66749 175 2PZ -0.01473 0.02194 -0.12923 -0.00025 0.74388 176 3S -0.24634 0.59440 0.01670 -0.21224 0.11208 177 3PX -0.00455 0.01075 0.37212 -0.06148 -0.14989 178 3PY 0.02576 -0.04951 -0.05983 0.42594 -0.00055 179 3PZ -0.01066 0.01633 -0.13511 -0.00844 0.49384 180 4XX -0.01619 -0.00080 -0.00625 -0.00495 0.00255 181 4YY -0.01262 -0.00841 -0.00035 0.04101 0.00096 182 4ZZ -0.01277 -0.00781 0.00492 -0.00627 -0.01860 183 4XY -0.00166 0.00377 0.02715 -0.00461 -0.00501 184 4XZ -0.00340 0.00727 -0.00843 0.00122 -0.00375 185 4YZ -0.00109 0.00217 -0.00342 -0.00832 0.02954 186 22 H 1S 0.00801 -0.02061 -0.06404 -0.01287 0.05214 187 2S 0.00100 -0.00591 -0.12384 -0.03427 0.13123 188 23 H 1S 0.01123 -0.02517 0.00186 -0.01430 -0.06398 189 2S 0.00725 -0.01491 0.02332 -0.03434 -0.11728 176 177 178 179 180 176 3S 0.76068 177 3PX 0.01070 0.23558 178 3PY -0.13519 -0.05351 0.27449 179 3PZ 0.07651 -0.12928 -0.00436 0.33562 180 4XX -0.00067 -0.00335 -0.00251 0.00185 0.00074 181 4YY -0.01783 -0.00225 0.02579 -0.00022 -0.00028 182 4ZZ -0.01079 0.00471 -0.00415 -0.01187 0.00002 183 4XY 0.00352 0.01606 -0.00408 -0.00536 -0.00009 184 4XZ 0.00701 -0.00438 0.00132 -0.00179 0.00011 185 4YZ 0.00676 -0.00422 -0.00516 0.01899 0.00027 186 22 H 1S -0.03252 -0.05656 -0.00786 0.04854 0.00535 187 2S 0.00353 -0.09829 -0.02122 0.10792 0.00406 188 23 H 1S -0.05213 0.01063 -0.00658 -0.05255 0.00087 189 2S -0.03215 0.03141 -0.02009 -0.08476 -0.00049 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00029 0.00115 183 4XY -0.00013 0.00025 0.00154 184 4XZ -0.00005 0.00011 -0.00035 0.00055 185 4YZ -0.00043 -0.00061 0.00006 -0.00011 0.00156 186 22 H 1S -0.00056 -0.00300 0.00115 -0.00170 -0.00049 187 2S -0.00325 -0.00390 -0.00318 -0.00187 0.00198 188 23 H 1S 0.00015 0.00490 0.00128 0.00491 0.00201 189 2S -0.00212 0.00625 0.00065 0.00411 -0.00132 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.19016 0.21155 188 23 H 1S -0.04284 -0.08780 0.22384 189 2S -0.07926 -0.11045 0.16996 0.15549 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05493 2 2S -0.01338 0.32600 3 2PX 0.00000 0.00000 0.34896 4 2PY 0.00000 0.00000 0.00000 0.41139 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 6 3S -0.03626 0.23449 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 0.07561 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09433 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 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 17 2S -0.00020 0.00515 0.00949 0.00422 0.01170 18 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 19 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 20 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 21 3S 0.00028 0.00640 0.00841 0.01039 0.01788 22 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 23 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 24 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 25 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 26 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 27 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 28 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 29 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 30 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 33 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 34 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 35 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 36 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 37 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 38 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 39 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 52 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 53 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 63 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 64 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 65 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 66 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 67 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 68 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 69 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 76 6 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 77 2S -0.00060 0.01175 0.00159 0.00980 0.03226 78 2PX -0.00008 0.00109 0.01557 -0.00035 0.01190 79 2PY -0.00064 0.00958 0.00035 -0.00036 0.02710 80 2PZ -0.00230 0.03309 0.00939 0.02654 0.03731 81 3S 0.00057 0.00549 0.00073 0.01080 0.01332 82 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 83 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 84 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 85 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 86 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 87 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 88 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 89 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 90 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 91 7 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 92 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 93 8 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 94 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00006 0.00021 0.00010 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00000 0.00006 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 101 12 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 102 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 105 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 106 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 107 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 108 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 109 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 110 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 111 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 112 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 113 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 115 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 116 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 117 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 124 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 125 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 126 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 134 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00001 0.00005 0.00004 0.00005 137 17 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 138 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00000 0.00015 0.00016 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 162 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 163 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 164 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00000 6 7 8 9 10 6 3S 0.29353 7 3PX 0.00000 0.13458 8 3PY 0.00000 0.00000 0.05435 9 3PZ 0.00000 0.00000 0.00000 0.08689 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 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 17 2S 0.00398 0.00415 0.00297 0.00604 0.00042 18 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 19 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 20 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 21 3S -0.00481 -0.00513 0.00621 0.01216 0.00131 22 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 23 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 24 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 25 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 26 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 27 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 28 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 29 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 30 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 32 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 33 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 34 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 35 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 36 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 37 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 38 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 39 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 40 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 41 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 42 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 43 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 44 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 45 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 46 4 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 47 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 48 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 49 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 51 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 52 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 53 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 62 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 63 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 64 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 65 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 66 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 67 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 68 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 69 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 70 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 71 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 72 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 73 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 74 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 75 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 76 6 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 77 2S 0.01369 -0.00012 0.00768 0.01812 -0.00053 78 2PX 0.00012 0.02857 -0.00075 0.00651 0.00006 79 2PY 0.00627 -0.00001 -0.00083 0.01220 -0.00020 80 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 81 3S -0.01157 0.00067 0.00480 0.00209 -0.00040 82 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 83 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 84 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 85 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 86 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 87 4ZZ 0.00204 0.00052 0.00077 -0.00084 0.00001 88 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 89 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 90 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 91 7 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 92 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 93 8 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 94 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 95 9 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 96 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 97 10 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 98 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 99 11 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 100 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 101 12 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 102 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 103 13 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 104 2S -0.00009 0.00035 0.00032 0.00091 0.00002 105 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 106 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 107 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 108 3S 0.00281 0.00466 0.00185 0.00257 0.00019 109 3PX -0.00116 0.00920 0.00120 0.00994 0.00050 110 3PY -0.00008 0.00427 -0.00005 0.00215 0.00013 111 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 112 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 113 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 114 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 115 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 116 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 117 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 119 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 120 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 121 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 122 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 123 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 124 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 125 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 126 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 127 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 128 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 130 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 131 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 132 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 133 15 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 134 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 135 16 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 136 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 137 17 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 138 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 139 18 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 140 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00019 0.00001 0.00001 0.00000 147 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 148 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 158 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 159 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 160 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 161 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 162 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 163 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 164 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 165 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 166 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 167 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 173 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 177 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 178 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 179 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 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 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 17 2S -0.00028 0.00022 0.00037 0.00108 0.00043 18 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 19 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 20 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 21 3S -0.00156 0.00064 0.00018 0.00073 0.00027 22 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 23 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 24 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 25 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 26 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 27 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 30 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 37 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 38 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 39 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 64 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 65 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 67 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 68 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 69 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 77 2S -0.00045 0.00189 0.00009 0.00017 0.00141 78 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 79 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 80 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 81 3S -0.00145 0.00253 0.00003 0.00004 0.00037 82 3PX -0.00002 0.00049 0.00021 0.00103 0.00002 83 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 84 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 85 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 86 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 87 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 88 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 89 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 90 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 91 7 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 92 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 93 8 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 94 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 102 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00003 0.00000 105 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 106 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 107 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 108 3S -0.00014 0.00001 0.00002 0.00013 0.00000 109 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 110 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 111 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00002 0.00000 0.00000 0.00001 0.00001 124 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 125 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 126 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 134 2S -0.00001 0.00011 0.00000 0.00006 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 138 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05093 17 2S -0.01173 0.30675 18 2PX 0.00000 0.00000 0.39946 19 2PY 0.00000 0.00000 0.00000 0.38112 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 21 3S -0.03468 0.23023 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 25 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 27 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00013 0.00000 -0.00105 0.00000 32 2S -0.00013 0.00357 0.00000 0.02296 0.00000 33 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 34 2PY -0.00105 0.02296 0.00000 0.07743 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00027 36 3S 0.00033 0.00284 0.00000 0.02725 0.00000 37 3PX 0.00000 0.00000 -0.00174 0.00000 0.00000 38 3PY -0.00140 0.02012 0.00000 0.03429 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 40 4XX 0.00000 -0.00023 0.00000 -0.00059 0.00000 41 4YY -0.00011 0.00253 0.00000 0.00253 0.00000 42 4ZZ 0.00000 -0.00022 0.00000 -0.00062 0.00000 43 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00002 -0.00011 -0.00002 48 2PX 0.00000 -0.00002 -0.00001 -0.00011 -0.00002 49 2PY 0.00000 -0.00008 -0.00002 -0.00027 -0.00003 50 2PZ 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 51 3S 0.00000 -0.00029 0.00030 -0.00115 -0.00023 52 3PX 0.00000 -0.00019 0.00004 -0.00077 -0.00017 53 3PY 0.00004 -0.00092 0.00112 -0.00110 0.00066 54 3PZ 0.00003 -0.00047 -0.00065 -0.00094 0.00002 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 64 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 3S 0.00002 -0.00038 -0.00067 -0.00021 -0.00082 67 3PX 0.00001 -0.00025 -0.00013 0.00023 -0.00037 68 3PY 0.00001 -0.00015 -0.00021 0.00009 -0.00079 69 3PZ 0.00001 -0.00013 -0.00049 -0.00050 -0.00015 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00018 78 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00015 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00014 -0.00026 0.00000 -0.00039 81 3S 0.00002 -0.00047 0.00037 -0.00002 -0.00145 82 3PX 0.00006 -0.00094 0.00033 0.00002 -0.00148 83 3PY 0.00000 -0.00004 -0.00004 0.00017 -0.00017 84 3PZ 0.00005 -0.00079 0.00003 -0.00003 -0.00112 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00004 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00002 0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00015 -0.00028 -0.00011 92 2S 0.00017 -0.00247 -0.00265 -0.00439 -0.00188 93 8 H 1S -0.00167 0.02754 0.08143 0.00962 0.00595 94 2S -0.00062 0.01033 0.05295 0.00575 0.00401 95 9 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00001 96 2S 0.00014 -0.00231 -0.00158 -0.00474 -0.00023 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00002 0.00028 0.00002 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 0.00000 0.00008 0.00013 0.00001 0.00027 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 105 2PX 0.00000 -0.00003 -0.00009 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00039 -0.00103 0.00001 -0.00005 109 3PX 0.00004 -0.00054 -0.00093 -0.00001 -0.00001 110 3PY 0.00000 -0.00001 -0.00007 -0.00005 0.00000 111 3PZ 0.00000 -0.00004 -0.00012 0.00000 -0.00009 112 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00006 -0.00015 -0.00004 0.00001 124 3PX 0.00001 -0.00045 -0.00059 -0.00004 0.00003 125 3PY 0.00000 0.00004 -0.00006 -0.00001 0.00000 126 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 134 2S 0.00000 -0.00012 0.00003 0.00002 0.00017 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00002 0.00000 -0.00001 -0.00002 137 17 H 1S -0.00165 0.02726 0.00377 0.01179 0.08206 138 2S -0.00051 0.00973 0.00277 0.00736 0.05512 139 18 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 140 2S 0.00010 -0.00181 -0.00019 -0.00489 -0.00166 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.31661 22 3PX 0.00000 0.08894 23 3PY 0.00000 0.00000 0.08740 24 3PZ 0.00000 0.00000 0.00000 0.08364 25 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 26 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00033 0.00000 -0.00140 0.00000 0.00000 32 2S 0.00284 0.00000 0.02012 0.00000 -0.00023 33 2PX 0.00000 -0.00174 0.00000 0.00000 0.00000 34 2PY 0.02725 0.00000 0.03429 0.00000 -0.00059 35 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 36 3S -0.01130 0.00000 0.01588 0.00000 -0.00138 37 3PX 0.00000 -0.00450 0.00000 0.00000 0.00000 38 3PY 0.01588 0.00000 0.01485 0.00000 -0.00137 39 3PZ 0.00000 0.00000 0.00000 -0.00302 0.00000 40 4XX -0.00138 0.00000 -0.00137 0.00000 0.00000 41 4YY 0.00379 0.00000 0.00190 0.00000 -0.00001 42 4ZZ -0.00065 0.00000 -0.00137 0.00000 0.00000 43 4XY 0.00000 0.00077 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00071 0.00000 46 4 C 1S -0.00001 0.00000 0.00009 0.00000 0.00000 47 2S -0.00053 -0.00025 -0.00230 -0.00033 0.00000 48 2PX 0.00050 0.00003 -0.00058 0.00000 0.00000 49 2PY -0.00351 -0.00004 -0.00465 -0.00042 0.00000 50 2PZ -0.00080 -0.00033 -0.00096 0.00003 0.00000 51 3S -0.00131 0.00110 -0.00452 -0.00082 -0.00002 52 3PX 0.00307 0.00056 -0.00001 -0.00001 0.00010 53 3PY -0.00621 0.00211 -0.00397 0.00054 0.00000 54 3PZ -0.00390 -0.00137 -0.00237 0.00059 -0.00002 55 4XX -0.00008 0.00000 -0.00013 -0.00002 0.00000 56 4YY 0.00027 -0.00001 0.00057 0.00002 0.00000 57 4ZZ -0.00006 -0.00001 -0.00012 0.00001 0.00000 58 4XY 0.00004 0.00000 0.00010 0.00001 0.00000 59 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 60 4YZ 0.00003 0.00001 0.00008 0.00000 0.00000 61 5 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 62 2S -0.00042 -0.00016 -0.00023 -0.00023 0.00000 63 2PX -0.00012 -0.00001 0.00041 0.00000 0.00000 64 2PY -0.00033 -0.00039 0.00008 -0.00044 0.00000 65 2PZ -0.00038 0.00004 -0.00088 -0.00001 0.00000 66 3S -0.00472 -0.00270 -0.00122 -0.00310 -0.00001 67 3PX -0.00083 0.00002 0.00171 -0.00033 0.00002 68 3PY -0.00209 -0.00093 -0.00003 -0.00223 -0.00005 69 3PZ -0.00150 -0.00135 -0.00233 -0.00045 -0.00002 70 4XX 0.00002 0.00000 0.00000 0.00002 0.00000 71 4YY 0.00003 -0.00001 0.00004 -0.00001 0.00000 72 4ZZ -0.00003 0.00002 -0.00006 -0.00001 0.00000 73 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00000 75 4YZ -0.00001 -0.00002 0.00000 -0.00002 0.00000 76 6 C 1S 0.00004 0.00004 0.00000 0.00012 0.00000 77 2S -0.00071 -0.00086 0.00003 -0.00201 0.00000 78 2PX -0.00205 0.00011 0.00004 -0.00037 -0.00001 79 2PY 0.00001 0.00003 0.00013 -0.00001 0.00000 80 2PZ -0.00159 -0.00298 0.00007 -0.00290 0.00001 81 3S 0.00196 0.00125 0.00007 -0.00137 -0.00003 82 3PX -0.00722 -0.00006 0.00010 -0.00113 -0.00023 83 3PY -0.00019 -0.00003 0.00107 -0.00025 -0.00001 84 3PZ 0.00182 -0.00127 0.00000 -0.00149 0.00016 85 4XX 0.00005 0.00003 0.00000 0.00014 0.00000 86 4YY -0.00012 -0.00008 0.00000 -0.00013 0.00000 87 4ZZ 0.00023 0.00023 0.00000 0.00024 0.00000 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 89 4XZ 0.00007 0.00004 0.00000 0.00016 0.00000 90 4YZ -0.00001 -0.00001 -0.00006 -0.00001 0.00000 91 7 H 1S -0.00433 -0.00193 -0.00115 -0.00145 0.00000 92 2S -0.01673 -0.00635 -0.00515 -0.00463 -0.00017 93 8 H 1S 0.03249 0.05357 0.00702 0.00302 0.00518 94 2S 0.00684 0.05341 0.00608 0.00314 0.00547 95 9 H 1S -0.00222 -0.00148 -0.00193 -0.00002 -0.00001 96 2S -0.00949 -0.00415 -0.00662 -0.00039 -0.00008 97 10 H 1S 0.00008 0.00000 0.00023 0.00000 0.00000 98 2S 0.00133 0.00008 0.00299 0.00013 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 -0.00003 -0.00001 -0.00009 0.00000 101 12 H 1S 0.00008 0.00010 0.00002 0.00012 0.00000 102 2S 0.00142 0.00127 0.00016 0.00196 0.00000 103 13 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 104 2S -0.00057 -0.00086 0.00001 -0.00002 0.00000 105 2PX -0.00076 -0.00005 0.00006 -0.00003 0.00002 106 2PY -0.00002 -0.00002 -0.00012 0.00000 0.00000 107 2PZ -0.00003 -0.00005 0.00000 -0.00015 0.00000 108 3S -0.00286 -0.00331 0.00010 -0.00013 0.00014 109 3PX -0.00326 0.00013 0.00014 -0.00007 0.00044 110 3PY -0.00007 -0.00011 -0.00044 0.00000 0.00001 111 3PZ -0.00021 -0.00021 0.00001 -0.00061 0.00003 112 4XX 0.00002 0.00011 0.00000 0.00001 0.00000 113 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00005 0.00000 0.00001 0.00001 0.00000 120 2PX -0.00069 -0.00016 0.00000 0.00003 0.00000 121 2PY 0.00006 -0.00001 -0.00002 0.00000 0.00000 122 2PZ -0.00003 0.00000 0.00001 -0.00005 0.00000 123 3S -0.00107 -0.00024 -0.00032 0.00008 0.00001 124 3PX -0.00499 -0.00061 0.00039 0.00016 0.00003 125 3PY 0.00095 -0.00019 -0.00007 -0.00002 0.00000 126 3PZ -0.00021 -0.00001 -0.00001 -0.00026 0.00000 127 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 128 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 130 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00035 -0.00019 -0.00006 -0.00020 0.00000 134 2S -0.00165 0.00045 0.00004 -0.00017 -0.00009 135 16 H 1S 0.00002 -0.00002 0.00000 -0.00001 0.00000 136 2S 0.00065 -0.00022 -0.00004 -0.00021 0.00001 137 17 H 1S 0.02945 0.00216 0.00757 0.05194 -0.00099 138 2S -0.00242 0.00260 0.00718 0.05288 -0.00306 139 18 H 1S -0.00129 -0.00003 -0.00262 -0.00133 0.00000 140 2S -0.00249 -0.00029 -0.00791 -0.00417 0.00024 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00003 0.00013 0.00001 0.00000 0.00000 162 3PX 0.00014 0.00000 0.00002 0.00006 0.00000 163 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 164 3PZ -0.00003 -0.00001 0.00000 0.00005 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00001 0.00000 0.00001 0.00000 0.00000 177 3PX 0.00007 0.00002 0.00002 0.00001 0.00000 178 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 179 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00123 27 4ZZ -0.00010 0.00156 28 4XY 0.00000 0.00000 0.00089 29 4XZ 0.00000 0.00000 0.00000 0.00065 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 31 3 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 32 2S 0.00253 -0.00022 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00109 0.00000 0.00000 34 2PY 0.00253 -0.00062 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00109 36 3S 0.00379 -0.00065 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00077 0.00000 0.00000 38 3PY 0.00190 -0.00137 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 40 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00003 -0.00002 0.00000 0.00000 0.00000 42 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00014 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 49 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 50 2PZ 0.00001 0.00000 0.00001 0.00000 0.00001 51 3S 0.00002 0.00001 0.00001 -0.00001 0.00004 52 3PX -0.00010 -0.00008 0.00000 0.00000 0.00005 53 3PY 0.00004 -0.00003 0.00000 0.00002 0.00002 54 3PZ 0.00003 0.00003 0.00006 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00003 0.00001 -0.00003 0.00000 67 3PX -0.00003 -0.00001 0.00001 0.00000 0.00000 68 3PY 0.00003 0.00002 0.00000 -0.00002 0.00002 69 3PZ -0.00001 0.00006 0.00002 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00002 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00004 0.00000 0.00003 0.00000 81 3S -0.00007 0.00018 0.00000 0.00002 0.00000 82 3PX 0.00001 0.00049 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00005 84 3PZ -0.00010 0.00005 0.00000 0.00008 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00002 92 2S 0.00064 -0.00018 0.00005 -0.00006 0.00005 93 8 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 94 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 95 9 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 96 2S -0.00005 0.00021 0.00029 0.00000 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 109 3PX -0.00009 -0.00011 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00005 0.00000 0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 138 2S -0.00121 0.00568 0.00002 0.00009 0.00044 139 18 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 140 2S -0.00015 -0.00007 0.00002 0.00000 0.00030 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05093 32 2S -0.01173 0.30675 33 2PX 0.00000 0.00000 0.39946 34 2PY 0.00000 0.00000 0.00000 0.38112 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 36 3S -0.03468 0.23023 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 40 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 41 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 42 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00020 -0.00064 -0.00019 -0.00062 47 2S -0.00020 0.00515 0.01324 0.00380 0.01221 48 2PX -0.00048 0.00949 0.00745 0.00741 0.01972 49 2PY -0.00024 0.00422 0.00782 -0.00061 0.00705 50 2PZ -0.00060 0.01170 0.02214 0.00603 0.00976 51 3S 0.00005 0.00399 0.01012 0.00280 0.01394 52 3PX -0.00012 0.00415 -0.00083 0.00414 0.00690 53 3PY -0.00021 0.00297 0.00089 -0.00148 0.00184 54 3PZ -0.00038 0.00604 0.01048 0.00316 -0.00057 55 4XX -0.00002 0.00042 -0.00061 0.00035 0.00093 56 4YY 0.00001 -0.00028 -0.00027 -0.00006 -0.00028 57 4ZZ -0.00001 0.00022 0.00060 0.00030 -0.00077 58 4XY -0.00002 0.00037 0.00020 0.00004 0.00058 59 4XZ -0.00007 0.00108 0.00032 0.00059 0.00036 60 4YZ -0.00003 0.00043 0.00066 0.00003 0.00028 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00018 63 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00015 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00014 -0.00026 0.00000 -0.00039 66 3S 0.00002 -0.00047 0.00037 -0.00002 -0.00145 67 3PX 0.00006 -0.00094 0.00033 0.00002 -0.00148 68 3PY 0.00000 -0.00004 -0.00004 0.00017 -0.00017 69 3PZ 0.00005 -0.00079 0.00003 -0.00003 -0.00112 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00002 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 79 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 3S 0.00002 -0.00038 -0.00067 -0.00021 -0.00082 82 3PX 0.00001 -0.00025 -0.00013 0.00023 -0.00037 83 3PY 0.00001 -0.00015 -0.00021 0.00009 -0.00079 84 3PZ 0.00001 -0.00013 -0.00049 -0.00050 -0.00015 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00002 0.00028 0.00002 93 8 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00001 94 2S 0.00014 -0.00231 -0.00158 -0.00474 -0.00023 95 9 H 1S -0.00167 0.02754 0.08143 0.00962 0.00595 96 2S -0.00062 0.01033 0.05295 0.00575 0.00400 97 10 H 1S 0.00000 -0.00012 -0.00015 -0.00028 -0.00011 98 2S 0.00017 -0.00247 -0.00265 -0.00439 -0.00188 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00013 0.00001 0.00027 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00006 -0.00015 -0.00004 0.00001 109 3PX 0.00001 -0.00045 -0.00059 -0.00004 0.00003 110 3PY 0.00000 0.00004 -0.00006 -0.00001 0.00000 111 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 120 2PX 0.00000 -0.00003 -0.00009 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00039 -0.00103 0.00001 -0.00005 124 3PX 0.00004 -0.00054 -0.00093 -0.00001 -0.00001 125 3PY 0.00000 -0.00001 -0.00007 -0.00005 0.00000 126 3PZ 0.00000 -0.00004 -0.00012 0.00000 -0.00009 127 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00002 0.00000 -0.00001 -0.00002 135 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 136 2S 0.00000 -0.00012 0.00003 0.00002 0.00017 137 17 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 138 2S 0.00010 -0.00181 -0.00019 -0.00489 -0.00166 139 18 H 1S -0.00165 0.02726 0.00378 0.01178 0.08206 140 2S -0.00051 0.00973 0.00277 0.00736 0.05512 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.31662 37 3PX 0.00000 0.08894 38 3PY 0.00000 0.00000 0.08740 39 3PZ 0.00000 0.00000 0.00000 0.08364 40 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 41 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00028 -0.00067 -0.00022 -0.00061 -0.00001 47 2S 0.00640 0.01063 0.00175 0.01010 0.00020 48 2PX 0.00840 -0.00107 0.00521 0.01285 -0.00058 49 2PY 0.01039 0.00493 0.00043 0.00454 0.00027 50 2PZ 0.01788 0.01371 0.00356 -0.00081 0.00081 51 3S -0.00481 0.00531 0.00027 0.00943 0.00088 52 3PX -0.00513 -0.00501 0.00442 0.00661 -0.00132 53 3PY 0.00621 0.00062 -0.00069 0.00083 0.00038 54 3PZ 0.01216 0.00828 0.00153 -0.00343 0.00124 55 4XX 0.00131 -0.00060 0.00037 0.00097 0.00005 56 4YY -0.00156 -0.00062 -0.00036 -0.00059 -0.00002 57 4ZZ 0.00064 0.00079 0.00021 -0.00074 -0.00009 58 4XY 0.00018 0.00000 0.00009 0.00014 -0.00001 59 4XZ 0.00073 0.00000 0.00017 0.00000 0.00003 60 4YZ 0.00027 0.00019 0.00005 0.00000 -0.00001 61 5 C 1S 0.00004 0.00004 0.00000 0.00012 0.00000 62 2S -0.00071 -0.00086 0.00003 -0.00201 0.00000 63 2PX -0.00205 0.00011 0.00004 -0.00037 -0.00001 64 2PY 0.00001 0.00003 0.00013 -0.00001 0.00000 65 2PZ -0.00159 -0.00298 0.00007 -0.00290 0.00001 66 3S 0.00196 0.00125 0.00007 -0.00137 -0.00003 67 3PX -0.00722 -0.00006 0.00009 -0.00113 -0.00023 68 3PY -0.00019 -0.00003 0.00106 -0.00025 -0.00001 69 3PZ 0.00182 -0.00127 0.00000 -0.00149 0.00016 70 4XX 0.00005 0.00003 0.00000 0.00014 0.00000 71 4YY -0.00012 -0.00008 0.00000 -0.00013 0.00000 72 4ZZ 0.00023 0.00023 0.00000 0.00024 0.00000 73 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 74 4XZ 0.00007 0.00004 0.00000 0.00016 0.00000 75 4YZ -0.00001 -0.00001 -0.00006 -0.00001 0.00000 76 6 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 77 2S -0.00042 -0.00016 -0.00023 -0.00023 0.00000 78 2PX -0.00012 -0.00001 0.00041 0.00000 0.00000 79 2PY -0.00033 -0.00039 0.00008 -0.00044 0.00000 80 2PZ -0.00038 0.00004 -0.00088 -0.00001 0.00000 81 3S -0.00472 -0.00270 -0.00122 -0.00311 -0.00001 82 3PX -0.00083 0.00002 0.00171 -0.00033 0.00002 83 3PY -0.00209 -0.00093 -0.00003 -0.00223 -0.00005 84 3PZ -0.00150 -0.00135 -0.00233 -0.00045 -0.00002 85 4XX 0.00002 0.00000 0.00000 0.00002 0.00000 86 4YY 0.00003 -0.00001 0.00004 -0.00001 0.00000 87 4ZZ -0.00003 0.00002 -0.00006 -0.00001 0.00000 88 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00000 90 4YZ -0.00001 -0.00002 0.00000 -0.00002 0.00000 91 7 H 1S 0.00008 0.00000 0.00023 0.00000 0.00000 92 2S 0.00133 0.00008 0.00299 0.00013 0.00000 93 8 H 1S -0.00222 -0.00148 -0.00193 -0.00002 -0.00001 94 2S -0.00949 -0.00415 -0.00662 -0.00039 -0.00008 95 9 H 1S 0.03249 0.05357 0.00702 0.00302 0.00518 96 2S 0.00684 0.05341 0.00609 0.00313 0.00547 97 10 H 1S -0.00433 -0.00193 -0.00115 -0.00145 0.00000 98 2S -0.01673 -0.00635 -0.00515 -0.00463 -0.00017 99 11 H 1S 0.00008 0.00010 0.00002 0.00012 0.00000 100 2S 0.00142 0.00127 0.00016 0.00196 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 -0.00003 -0.00001 -0.00009 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00005 0.00000 0.00001 0.00001 0.00000 105 2PX -0.00069 -0.00016 0.00000 0.00003 0.00000 106 2PY 0.00006 -0.00001 -0.00002 0.00000 0.00000 107 2PZ -0.00003 0.00000 0.00001 -0.00005 0.00000 108 3S -0.00107 -0.00024 -0.00032 0.00008 0.00001 109 3PX -0.00499 -0.00061 0.00039 0.00016 0.00003 110 3PY 0.00095 -0.00019 -0.00007 -0.00002 0.00000 111 3PZ -0.00021 -0.00001 -0.00001 -0.00026 0.00000 112 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 113 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 115 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 119 2S -0.00057 -0.00086 0.00001 -0.00002 0.00000 120 2PX -0.00076 -0.00005 0.00006 -0.00003 0.00002 121 2PY -0.00002 -0.00002 -0.00012 0.00000 0.00000 122 2PZ -0.00003 -0.00005 0.00000 -0.00015 0.00000 123 3S -0.00286 -0.00331 0.00010 -0.00013 0.00014 124 3PX -0.00326 0.00013 0.00014 -0.00007 0.00044 125 3PY -0.00007 -0.00011 -0.00044 0.00000 0.00001 126 3PZ -0.00021 -0.00021 0.00001 -0.00061 0.00003 127 4XX 0.00002 0.00011 0.00000 0.00001 0.00000 128 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 129 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00002 -0.00002 0.00000 -0.00001 0.00000 134 2S 0.00065 -0.00022 -0.00004 -0.00021 0.00001 135 16 H 1S -0.00035 -0.00019 -0.00006 -0.00020 0.00000 136 2S -0.00165 0.00045 0.00004 -0.00017 -0.00009 137 17 H 1S -0.00129 -0.00003 -0.00262 -0.00133 0.00000 138 2S -0.00249 -0.00029 -0.00791 -0.00417 0.00024 139 18 H 1S 0.02945 0.00216 0.00756 0.05194 -0.00099 140 2S -0.00242 0.00260 0.00717 0.05288 -0.00306 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 0.00001 0.00000 0.00000 162 3PX 0.00007 0.00002 0.00002 0.00001 0.00000 163 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 164 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00003 0.00013 0.00001 0.00000 0.00000 177 3PX 0.00014 0.00000 0.00002 0.00006 0.00000 178 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 179 3PZ -0.00003 -0.00001 0.00000 0.00005 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00123 42 4ZZ -0.00010 0.00156 43 4XY 0.00000 0.00000 0.00089 44 4XZ 0.00000 0.00000 0.00000 0.00065 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 46 4 C 1S 0.00000 -0.00001 -0.00003 -0.00007 -0.00003 47 2S -0.00018 0.00030 0.00045 0.00120 0.00043 48 2PX -0.00015 0.00102 0.00019 0.00038 0.00066 49 2PY -0.00006 0.00026 0.00003 0.00065 0.00003 50 2PZ -0.00016 -0.00066 0.00068 0.00044 0.00025 51 3S -0.00033 -0.00007 0.00016 0.00057 0.00022 52 3PX 0.00012 0.00173 0.00000 0.00000 0.00015 53 3PY -0.00035 0.00001 0.00014 0.00006 0.00011 54 3PZ -0.00033 -0.00087 0.00018 0.00000 0.00000 55 4XX -0.00003 -0.00010 -0.00003 -0.00003 0.00001 56 4YY 0.00002 -0.00004 0.00000 -0.00002 0.00000 57 4ZZ -0.00003 0.00005 0.00000 -0.00002 -0.00003 58 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 59 4XZ -0.00004 -0.00001 0.00000 0.00002 0.00000 60 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00003 0.00000 66 3S -0.00007 0.00018 0.00000 0.00002 0.00000 67 3PX 0.00001 0.00049 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00005 69 3PZ -0.00010 0.00005 0.00000 0.00008 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00003 0.00001 -0.00003 0.00000 82 3PX -0.00003 -0.00001 0.00000 0.00000 0.00000 83 3PY 0.00003 0.00002 0.00000 -0.00002 0.00002 84 3PZ -0.00001 0.00006 0.00002 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 94 2S -0.00005 0.00021 0.00029 0.00000 0.00003 95 9 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 96 2S -0.00158 -0.00261 0.00038 0.00015 0.00003 97 10 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00002 98 2S 0.00064 -0.00018 0.00005 -0.00006 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 110 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 124 3PX -0.00009 -0.00011 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00005 0.00000 0.00001 0.00000 137 17 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 138 2S -0.00015 -0.00007 0.00002 0.00000 0.00030 139 18 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 140 2S -0.00121 0.00568 0.00002 0.00009 0.00044 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05494 47 2S -0.01338 0.32600 48 2PX 0.00000 0.00000 0.34895 49 2PY 0.00000 0.00000 0.00000 0.41139 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 51 3S -0.03626 0.23449 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 55 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 56 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 57 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 62 2S -0.00060 0.01175 0.00159 0.00979 0.03226 63 2PX -0.00008 0.00109 0.01558 -0.00035 0.01190 64 2PY -0.00064 0.00958 0.00035 -0.00036 0.02709 65 2PZ -0.00230 0.03309 0.00939 0.02653 0.03732 66 3S 0.00057 0.00549 0.00072 0.01080 0.01333 67 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 68 3PY -0.00040 0.00362 -0.00025 0.00131 0.01498 69 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 70 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 71 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 72 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 73 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 74 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 75 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 78 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 79 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 80 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 81 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 82 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 83 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 84 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00002 0.00000 0.00006 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00006 0.00021 0.00010 0.00001 95 9 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 96 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 97 10 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 98 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 99 11 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 100 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 109 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 110 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 111 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 120 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 121 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 122 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 123 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 124 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 125 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 126 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 127 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 128 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 130 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 131 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 132 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00001 0.00005 0.00004 0.00005 135 16 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 136 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00000 0.00015 0.00016 139 18 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 140 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 177 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 178 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 179 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00000 51 52 53 54 55 51 3S 0.29354 52 3PX 0.00000 0.13458 53 3PY 0.00000 0.00000 0.05435 54 3PZ 0.00000 0.00000 0.00000 0.08688 55 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 56 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 62 2S 0.01369 -0.00012 0.00768 0.01812 -0.00053 63 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 64 2PY 0.00626 -0.00001 -0.00083 0.01220 -0.00020 65 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 66 3S -0.01157 0.00067 0.00480 0.00210 -0.00040 67 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 68 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 69 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 70 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 71 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 72 4ZZ 0.00205 0.00052 0.00077 -0.00084 0.00001 73 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 74 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 75 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 76 6 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 77 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 78 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 79 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 80 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 81 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 82 3PX -0.00022 -0.00494 -0.00034 -0.00048 0.00000 83 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 84 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 85 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 86 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 87 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 88 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 89 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 90 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 91 7 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 92 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 93 8 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 94 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 95 9 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 96 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 97 10 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 98 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 99 11 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 100 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 101 12 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 102 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 103 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 105 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 106 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 107 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 108 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 109 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 110 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 111 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 112 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 113 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 114 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 115 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 116 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 117 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 118 14 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 119 2S -0.00009 0.00035 0.00032 0.00091 0.00002 120 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 121 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 122 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 123 3S 0.00281 0.00467 0.00185 0.00257 0.00019 124 3PX -0.00116 0.00920 0.00120 0.00994 0.00050 125 3PY -0.00008 0.00427 -0.00005 0.00215 0.00013 126 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 127 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 128 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 129 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 130 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 131 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 132 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 133 15 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 134 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 135 16 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 136 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 137 17 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 138 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 139 18 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 140 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00019 0.00001 0.00001 0.00000 147 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 148 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 162 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 163 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 164 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 173 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 174 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 175 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 176 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 177 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 178 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 179 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 180 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 181 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 182 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00028 0.00134 58 4XY 0.00000 0.00000 0.00038 59 4XZ 0.00000 0.00000 0.00000 0.00090 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 61 5 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 62 2S -0.00045 0.00189 0.00009 0.00017 0.00141 63 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 64 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 65 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 66 3S -0.00145 0.00253 0.00003 0.00004 0.00037 67 3PX -0.00002 0.00049 0.00021 0.00103 0.00002 68 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 69 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 70 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 71 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 72 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 73 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 74 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 75 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 79 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 82 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 83 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 84 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 96 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 97 10 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 98 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 99 11 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 100 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 0.00000 0.00001 0.00001 109 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 110 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 111 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00003 0.00000 120 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 121 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 122 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 123 3S -0.00014 0.00001 0.00002 0.00013 0.00000 124 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 125 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 126 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 136 2S -0.00001 0.00011 0.00000 0.00006 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 140 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05282 62 2S -0.01370 0.32755 63 2PX 0.00000 0.00000 0.35515 64 2PY 0.00000 0.00000 0.00000 0.41443 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 66 3S -0.02917 0.19680 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 70 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 71 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 72 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 77 2S -0.00046 0.00935 0.00000 0.03966 0.00000 78 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 79 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00347 81 3S -0.00031 0.01099 0.00000 0.03106 0.00000 82 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 83 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01020 85 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 86 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 87 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 88 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00000 0.00052 0.00003 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 95 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 96 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 97 10 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 98 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 99 11 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 100 2S -0.00121 0.01248 0.01123 0.01527 0.03818 101 12 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 102 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 108 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 109 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 110 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 111 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 120 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 123 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 124 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 125 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 126 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00002 0.00001 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00014 0.00018 0.00002 0.00021 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 148 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 177 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 178 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 179 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 66 67 68 69 70 66 3S 0.23666 67 3PX 0.00000 0.14682 68 3PY 0.00000 0.00000 0.05806 69 3PZ 0.00000 0.00000 0.00000 0.05819 70 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 71 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 72 4ZZ 0.00010 0.00000 0.00000 0.00000 0.00008 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 77 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 78 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 79 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 80 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 81 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 82 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 83 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 84 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 85 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 86 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 87 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 88 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 91 7 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 92 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 93 8 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 94 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 95 9 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 96 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 97 10 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 98 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 99 11 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 100 2S 0.03625 0.00865 0.00743 0.01856 0.00032 101 12 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 102 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 103 13 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 104 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 105 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 106 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 107 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 108 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 109 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 110 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 111 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 112 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 113 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 114 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 115 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 117 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 118 14 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 119 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 120 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 121 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 122 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 123 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 124 3PX 0.00174 -0.00124 0.00000 -0.00234 0.00000 125 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 126 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 127 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 128 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 129 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 130 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 132 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 133 15 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 134 2S 0.00014 0.00029 0.00024 0.00042 0.00000 135 16 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 136 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 137 17 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 138 2S 0.00032 0.00000 0.00031 0.00023 0.00000 139 18 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 140 2S 0.00085 0.00129 0.00040 0.00019 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 143 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00002 -0.00041 -0.00002 -0.00009 0.00000 147 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 148 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 149 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 0.00000 0.00001 0.00000 158 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 160 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 161 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 162 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 163 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 164 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 165 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 173 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 174 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 175 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 176 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 177 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 178 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 179 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 180 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 182 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 71 72 73 74 75 71 4YY 0.00115 72 4ZZ -0.00018 0.00110 73 4XY 0.00000 0.00000 0.00077 74 4XZ 0.00000 0.00000 0.00000 0.00070 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 76 6 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 77 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 79 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 81 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 83 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 85 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 97 10 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 98 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 99 11 H 1S -0.00080 0.00180 0.00071 0.00150 0.00268 100 2S -0.00130 0.00240 0.00016 0.00026 0.00061 101 12 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 102 2S -0.00017 0.00015 0.00009 0.00000 0.00029 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 0.00000 0.00000 0.00000 0.00001 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 123 3S -0.00002 0.00006 0.00000 0.00002 0.00000 124 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 125 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 126 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05282 77 2S -0.01370 0.32755 78 2PX 0.00000 0.00000 0.35515 79 2PY 0.00000 0.00000 0.00000 0.41443 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 81 3S -0.02917 0.19680 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 85 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 86 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 87 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 92 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 93 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00000 0.00052 0.00003 99 11 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 100 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 101 12 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 102 2S -0.00121 0.01248 0.01123 0.01527 0.03818 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 105 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 108 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 109 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 110 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 111 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 123 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 124 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 125 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 126 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00002 0.00001 0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00014 0.00018 0.00002 0.00021 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 148 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 162 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 163 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 164 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 81 82 83 84 85 81 3S 0.23666 82 3PX 0.00000 0.14682 83 3PY 0.00000 0.00000 0.05806 84 3PZ 0.00000 0.00000 0.00000 0.05819 85 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 86 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 87 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 92 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 93 8 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 94 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 95 9 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 96 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 97 10 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 98 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 99 11 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 100 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 101 12 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 102 2S 0.03625 0.00865 0.00742 0.01857 0.00032 103 13 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 104 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 105 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 106 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 107 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 108 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 109 3PX 0.00174 -0.00124 0.00000 -0.00234 0.00000 110 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 111 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 112 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 113 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 114 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 115 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 117 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 118 14 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 119 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 120 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 121 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 122 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 123 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 124 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 125 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 126 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 127 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 128 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 129 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 130 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 132 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 133 15 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 134 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 135 16 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 136 2S 0.00014 0.00029 0.00024 0.00042 0.00000 137 17 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 138 2S 0.00085 0.00129 0.00040 0.00019 0.00000 139 18 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 140 2S 0.00032 0.00000 0.00031 0.00023 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 143 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00002 -0.00041 -0.00002 -0.00009 0.00000 147 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 148 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 149 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 158 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 159 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 160 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 161 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 162 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 163 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 164 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 165 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 166 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 167 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 0.00000 0.00001 0.00000 173 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 175 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 176 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 177 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 178 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 179 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 180 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ -0.00018 0.00110 88 4XY 0.00000 0.00000 0.00077 89 4XZ 0.00000 0.00000 0.00000 0.00070 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 91 7 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 92 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 100 2S -0.00017 0.00015 0.00009 0.00000 0.00029 101 12 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 102 2S -0.00130 0.00240 0.00016 0.00026 0.00061 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 108 3S -0.00002 0.00006 0.00000 0.00002 0.00000 109 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 110 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 111 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00000 0.00000 0.00000 0.00001 124 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 125 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21689 92 2S 0.11507 0.16313 93 8 H 1S 0.00000 -0.00010 0.21519 94 2S -0.00016 -0.00027 0.11332 0.15965 95 9 H 1S 0.00000 0.00000 -0.00005 -0.00190 0.21519 96 2S 0.00000 -0.00010 -0.00190 -0.00682 0.11332 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 -0.00010 -0.00010 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 101 12 H 1S -0.00002 -0.00108 0.00000 0.00000 0.00000 102 2S -0.00105 -0.00576 0.00000 -0.00006 0.00000 103 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00002 0.00000 105 2PX -0.00001 -0.00057 0.00000 0.00011 0.00000 106 2PY -0.00001 -0.00047 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00021 0.00000 0.00001 0.00000 108 3S -0.00045 -0.00291 0.00001 0.00046 0.00000 109 3PX -0.00066 -0.00300 0.00003 0.00124 0.00000 110 3PY 0.00017 0.00034 0.00000 0.00011 0.00000 111 3PZ -0.00012 -0.00089 0.00000 0.00012 0.00000 112 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 121 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00040 0.00000 0.00004 0.00001 124 3PX 0.00000 0.00007 0.00000 0.00029 0.00003 125 3PY 0.00003 0.00037 0.00000 0.00001 0.00000 126 3PZ 0.00000 0.00002 0.00000 0.00002 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 134 2S -0.00007 0.00021 -0.00001 -0.00027 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00004 0.00000 0.00001 -0.00001 137 17 H 1S -0.00001 -0.00029 -0.00052 -0.00805 0.00000 138 2S -0.00039 -0.00053 -0.00875 -0.02613 0.00043 139 18 H 1S 0.00000 0.00000 0.00000 0.00037 -0.00052 140 2S 0.00000 -0.00016 0.00043 0.00391 -0.00875 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 148 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00004 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00036 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00001 0.00000 -0.00002 0.00000 163 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15965 97 10 H 1S -0.00016 0.21689 98 2S -0.00027 0.11507 0.16313 99 11 H 1S 0.00000 -0.00002 -0.00108 0.21724 100 2S -0.00006 -0.00105 -0.00576 0.11526 0.16429 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00090 102 2S 0.00000 0.00000 -0.00014 -0.00090 -0.00524 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00001 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 108 3S 0.00004 0.00001 0.00040 0.00000 0.00012 109 3PX 0.00029 0.00000 0.00007 0.00000 -0.00010 110 3PY 0.00001 0.00003 0.00037 0.00000 0.00017 111 3PZ 0.00002 0.00000 0.00002 0.00001 0.00006 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 119 2S 0.00002 0.00000 -0.00014 0.00000 0.00001 120 2PX 0.00011 -0.00001 -0.00057 0.00000 0.00003 121 2PY 0.00000 -0.00001 -0.00047 0.00000 0.00000 122 2PZ 0.00001 0.00000 -0.00021 0.00000 0.00005 123 3S 0.00046 -0.00045 -0.00292 -0.00001 -0.00029 124 3PX 0.00124 -0.00066 -0.00300 0.00003 0.00045 125 3PY 0.00011 0.00017 0.00034 0.00001 0.00014 126 3PZ 0.00012 -0.00012 -0.00089 -0.00004 -0.00034 127 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00005 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 -0.00004 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 136 2S -0.00027 -0.00007 0.00021 0.00000 -0.00010 137 17 H 1S 0.00037 0.00000 0.00000 0.00000 0.00000 138 2S 0.00391 0.00000 -0.00016 0.00000 0.00002 139 18 H 1S -0.00805 -0.00001 -0.00029 0.00000 0.00000 140 2S -0.02613 -0.00039 -0.00053 0.00000 -0.00018 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00001 0.00000 -0.00001 147 3PX 0.00000 0.00000 -0.00002 0.00001 0.00008 148 3PY 0.00000 0.00000 -0.00003 0.00000 0.00005 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 162 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00004 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 176 3S 0.00000 -0.00001 0.00036 0.00000 0.00019 177 3PX -0.00002 -0.00001 0.00001 -0.00001 0.00014 178 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00003 -0.00002 0.00013 180 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00001 0.00008 101 102 103 104 105 101 12 H 1S 0.21724 102 2S 0.11526 0.16429 103 13 C 1S 0.00000 0.00000 2.05261 104 2S 0.00000 0.00001 -0.01388 0.33257 105 2PX 0.00000 0.00003 0.00000 0.00000 0.35371 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 108 3S -0.00001 -0.00029 -0.03169 0.22152 0.00000 109 3PX 0.00003 0.00045 0.00000 0.00000 0.10356 110 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 111 3PZ -0.00004 -0.00034 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00098 -0.00823 0.00000 113 4YY 0.00000 0.00000 -0.00136 -0.00089 0.00000 114 4ZZ 0.00000 0.00000 -0.00119 -0.00395 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 -0.00066 0.00000 119 2S 0.00000 0.00000 -0.00066 0.01406 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.01689 121 2PY 0.00000 0.00000 -0.00298 0.04391 0.00000 122 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00000 0.00012 0.00022 0.00850 0.00000 124 3PX 0.00000 -0.00010 0.00000 0.00000 0.02495 125 3PY 0.00000 0.00017 -0.00027 0.01059 0.00000 126 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 -0.00058 0.00000 128 4YY 0.00000 0.00000 -0.00028 0.00372 0.00000 129 4ZZ 0.00000 0.00000 0.00000 -0.00072 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00216 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00228 0.03690 0.00793 134 2S 0.00000 -0.00010 -0.00156 0.01879 0.00288 135 16 H 1S 0.00000 0.00000 0.00000 -0.00021 -0.00002 136 2S 0.00000 0.00001 0.00025 -0.00404 -0.00034 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 138 2S 0.00000 -0.00018 0.00000 -0.00009 -0.00046 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00002 0.00000 0.00002 0.00008 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00017 -0.00052 143 2PX 0.00000 0.00000 0.00000 -0.00050 -0.00057 144 2PY 0.00000 0.00000 0.00000 -0.00005 -0.00033 145 2PZ 0.00000 0.00000 0.00000 -0.00019 -0.00046 146 3S 0.00000 -0.00001 0.00010 -0.00108 -0.00375 147 3PX 0.00001 0.00008 0.00029 -0.00351 0.00031 148 3PY 0.00000 0.00005 0.00003 -0.00050 -0.00201 149 3PZ 0.00000 -0.00001 0.00009 -0.00101 -0.00140 150 4XX 0.00000 0.00000 0.00000 0.00003 0.00016 151 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00007 152 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00010 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00013 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 156 20 O 1S 0.00000 0.00000 0.00000 -0.00007 -0.00042 157 2S 0.00000 0.00000 -0.00002 0.00123 0.00793 158 2PX 0.00000 0.00000 -0.00023 0.01163 0.01476 159 2PY 0.00000 0.00000 -0.00005 0.00233 0.00492 160 2PZ 0.00000 0.00003 -0.00013 0.00563 0.02017 161 3S 0.00000 0.00019 0.00037 -0.00405 0.00779 162 3PX -0.00001 0.00014 -0.00205 0.02127 0.00872 163 3PY 0.00000 0.00000 -0.00079 0.00710 0.00657 164 3PZ -0.00002 0.00013 -0.00126 0.01049 0.02145 165 4XX 0.00000 0.00000 -0.00006 0.00082 -0.00105 166 4YY 0.00000 0.00000 -0.00001 0.00013 0.00047 167 4ZZ 0.00000 -0.00001 -0.00002 0.00024 0.00134 168 4XY 0.00000 0.00000 -0.00007 0.00081 0.00075 169 4XZ 0.00000 0.00000 -0.00016 0.00148 0.00068 170 4YZ 0.00000 0.00000 -0.00005 0.00045 0.00134 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00003 -0.00003 173 2PX 0.00000 0.00000 0.00000 -0.00004 0.00007 174 2PY 0.00000 0.00000 0.00000 -0.00017 -0.00008 175 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00008 176 3S 0.00000 -0.00001 -0.00001 -0.00010 -0.00115 177 3PX 0.00000 0.00000 0.00003 -0.00090 0.00052 178 3PY 0.00000 0.00000 0.00012 -0.00335 -0.00153 179 3PZ 0.00000 -0.00001 -0.00001 0.00029 -0.00155 180 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 181 4YY 0.00000 0.00000 0.00000 -0.00003 -0.00001 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00004 0.00100 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00008 -0.00001 0.00018 0.00049 106 107 108 109 110 106 2PY 0.42805 107 2PZ 0.00000 0.37250 108 3S 0.00000 0.00000 0.29971 109 3PX 0.00000 0.00000 0.00000 0.12472 110 3PY 0.06761 0.00000 0.00000 0.00000 0.05430 111 3PZ 0.00000 0.08662 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00298 0.00000 0.00022 0.00000 -0.00027 119 2S 0.04391 0.00000 0.00850 0.00000 0.01059 120 2PX 0.00000 0.00000 0.00000 0.02495 0.00000 121 2PY 0.10306 0.00000 0.03419 0.00000 0.01765 122 2PZ 0.00000 0.01345 0.00000 0.00000 0.00000 123 3S 0.03419 0.00000 -0.02067 0.00000 -0.00416 124 3PX 0.00000 0.00000 0.00000 0.03516 0.00000 125 3PY 0.01765 0.00000 -0.00416 0.00000 0.00160 126 3PZ 0.00000 0.02001 0.00000 0.00000 0.00000 127 4XX -0.00161 0.00000 -0.00086 0.00000 -0.00173 128 4YY 0.00305 0.00000 0.00373 0.00000 0.00134 129 4ZZ -0.00139 0.00000 -0.00221 0.00000 -0.00081 130 4XY 0.00000 0.00000 0.00000 0.00129 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00225 0.00000 0.00000 0.00000 133 15 H 1S 0.03847 0.05132 0.05109 0.00330 0.01136 134 2S 0.02289 0.03191 0.03020 -0.00079 0.00772 135 16 H 1S -0.00048 0.00001 -0.00438 -0.00015 -0.00396 136 2S -0.00663 -0.00022 -0.01600 -0.00044 -0.00968 137 17 H 1S 0.00000 0.00000 -0.00045 -0.00048 -0.00014 138 2S 0.00000 0.00016 -0.00210 -0.00172 -0.00058 139 18 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00003 140 2S -0.00003 -0.00002 0.00031 0.00085 -0.00059 141 19 C 1S 0.00000 0.00000 0.00007 0.00024 0.00007 142 2S -0.00020 0.00001 -0.00077 -0.00343 -0.00115 143 2PX -0.00023 -0.00040 -0.00349 -0.00246 -0.00025 144 2PY -0.00001 -0.00024 0.00049 -0.00178 -0.00087 145 2PZ -0.00005 0.00001 -0.00159 -0.00220 0.00017 146 3S -0.00142 -0.00004 0.00114 -0.00718 -0.00271 147 3PX -0.00101 -0.00346 -0.00871 0.00157 0.00029 148 3PY -0.00009 -0.00105 0.00058 -0.00176 0.00005 149 3PZ -0.00016 0.00004 -0.00128 -0.00325 -0.00026 150 4XX -0.00002 0.00008 -0.00025 0.00049 0.00008 151 4YY 0.00000 -0.00003 -0.00017 -0.00061 0.00004 152 4ZZ -0.00001 0.00001 0.00033 0.00059 -0.00007 153 4XY 0.00000 0.00002 0.00002 -0.00015 -0.00008 154 4XZ 0.00001 0.00003 0.00006 0.00008 -0.00003 155 4YZ 0.00000 0.00000 0.00002 0.00010 -0.00002 156 20 O 1S -0.00007 -0.00030 0.00133 0.00029 -0.00027 157 2S 0.00179 0.00540 -0.02021 -0.00428 0.00287 158 2PX 0.00636 0.01937 0.00349 0.00051 0.00069 159 2PY -0.00073 0.00370 0.00289 -0.00129 0.00461 160 2PZ 0.00360 0.00309 0.00684 0.00776 0.00155 161 3S -0.00266 0.00958 -0.06296 -0.01155 0.00244 162 3PX 0.00721 0.01956 0.00095 -0.00193 -0.00011 163 3PY -0.00457 0.00651 0.00839 -0.00310 0.01104 164 3PZ 0.00438 -0.00174 0.01610 0.00886 0.00298 165 4XX 0.00079 0.00109 0.00153 -0.00127 0.00052 166 4YY 0.00000 0.00044 0.00058 -0.00036 -0.00023 167 4ZZ 0.00049 -0.00045 0.00101 0.00207 0.00016 168 4XY 0.00022 0.00104 0.00017 0.00001 0.00020 169 4XZ 0.00040 0.00008 0.00042 0.00000 0.00004 170 4YZ 0.00014 0.00010 0.00017 0.00020 0.00012 171 21 O 1S 0.00000 0.00000 -0.00013 0.00000 -0.00014 172 2S -0.00007 -0.00003 0.00200 0.00009 0.00147 173 2PX -0.00016 -0.00005 -0.00074 0.00019 -0.00020 174 2PY -0.00034 -0.00005 -0.00427 0.00105 -0.00423 175 2PZ -0.00013 0.00003 0.00027 -0.00124 -0.00151 176 3S 0.00120 -0.00084 0.01262 -0.00127 0.00962 177 3PX -0.00165 -0.00102 -0.00356 -0.00142 0.00009 178 3PY -0.00361 -0.00042 -0.01640 0.00199 -0.01058 179 3PZ -0.00159 -0.00018 0.00197 -0.00482 -0.00484 180 4XX -0.00004 0.00002 0.00004 -0.00009 -0.00019 181 4YY -0.00006 0.00001 -0.00062 0.00005 -0.00056 182 4ZZ -0.00002 0.00000 -0.00011 0.00011 -0.00017 183 4XY 0.00012 0.00000 0.00000 0.00001 0.00010 184 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00002 185 4YZ 0.00006 0.00000 -0.00001 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 -0.00005 0.00032 0.00003 187 2S 0.00005 -0.00012 -0.00222 0.00603 0.00084 188 23 H 1S 0.00000 0.00000 0.00021 0.00022 -0.00007 189 2S 0.00002 0.00017 0.00178 0.00190 -0.00023 111 112 113 114 115 111 3PZ 0.08174 112 4XX 0.00000 0.00257 113 4YY 0.00000 -0.00022 0.00122 114 4ZZ 0.00000 -0.00017 -0.00012 0.00177 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 119 2S 0.00000 -0.00058 0.00372 -0.00072 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00216 121 2PY 0.00000 -0.00161 0.00305 -0.00139 0.00000 122 2PZ 0.02001 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00086 0.00373 -0.00221 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00129 125 3PY 0.00000 -0.00173 0.00134 -0.00081 0.00000 126 3PZ 0.02759 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00004 -0.00004 0.00000 0.00000 128 4YY 0.00000 -0.00004 -0.00006 -0.00004 0.00000 129 4ZZ 0.00000 0.00000 -0.00004 0.00005 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00098 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.02349 -0.00138 -0.00041 0.00209 0.00064 134 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 135 16 H 1S 0.00001 0.00000 0.00001 0.00001 0.00001 136 2S 0.00022 0.00021 -0.00032 0.00033 0.00001 137 17 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 138 2S 0.00049 -0.00004 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00014 0.00000 0.00000 0.00000 0.00000 141 19 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 142 2S 0.00097 0.00004 -0.00001 0.00001 0.00002 143 2PX -0.00079 0.00014 -0.00003 0.00003 0.00007 144 2PY -0.00083 0.00003 0.00000 0.00001 0.00000 145 2PZ 0.00003 0.00005 -0.00001 0.00001 0.00002 146 3S 0.00296 0.00005 -0.00010 0.00006 0.00006 147 3PX -0.00415 0.00006 -0.00021 0.00050 0.00013 148 3PY -0.00046 -0.00002 0.00003 -0.00001 -0.00008 149 3PZ -0.00045 0.00043 -0.00006 -0.00011 0.00001 150 4XX 0.00008 -0.00001 0.00000 0.00001 0.00001 151 4YY -0.00019 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 153 4XY -0.00007 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 O 1S 0.00044 -0.00004 0.00000 -0.00001 -0.00005 157 2S -0.00588 0.00111 -0.00019 0.00021 0.00087 158 2PX 0.00347 -0.00088 -0.00052 0.00162 0.00035 159 2PY 0.00029 0.00079 0.00017 0.00032 0.00028 160 2PZ -0.00120 0.00394 -0.00025 -0.00069 0.00138 161 3S -0.01076 0.00123 -0.00005 0.00061 0.00101 162 3PX 0.00196 -0.00176 -0.00162 0.00391 -0.00001 163 3PY 0.00114 0.00111 -0.00053 0.00066 0.00077 164 3PZ -0.00697 0.00637 -0.00071 -0.00229 0.00089 165 4XX 0.00104 -0.00004 -0.00001 0.00005 0.00002 166 4YY 0.00029 0.00008 -0.00004 0.00003 0.00002 167 4ZZ -0.00055 0.00009 0.00000 -0.00003 0.00002 168 4XY 0.00006 -0.00006 0.00000 0.00004 0.00000 169 4XZ 0.00005 -0.00001 -0.00003 0.00000 0.00003 170 4YZ 0.00001 0.00018 0.00000 -0.00003 -0.00002 171 21 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00034 0.00000 0.00000 0.00000 0.00000 173 2PX -0.00007 0.00000 0.00001 0.00000 0.00001 174 2PY 0.00087 0.00000 0.00002 0.00000 0.00001 175 2PZ -0.00029 0.00000 0.00001 0.00000 0.00001 176 3S -0.00039 -0.00004 0.00013 -0.00001 -0.00002 177 3PX -0.00098 -0.00006 0.00010 0.00010 0.00006 178 3PY 0.00302 -0.00001 0.00038 -0.00004 0.00008 179 3PZ -0.00248 0.00005 0.00007 -0.00003 0.00006 180 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00015 0.00000 0.00000 0.00000 0.00001 182 4ZZ -0.00006 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00068 -0.00023 0.00000 0.00009 0.00002 188 23 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 189 2S 0.00035 0.00004 0.00001 -0.00007 -0.00001 116 117 118 119 120 116 4XZ 0.00159 117 4YZ 0.00000 0.00181 118 14 C 1S 0.00000 0.00000 2.05261 119 2S 0.00000 0.00000 -0.01388 0.33256 120 2PX 0.00000 0.00000 0.00000 0.00000 0.35371 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00225 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.03169 0.22153 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.10356 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00098 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00098 -0.00823 0.00000 128 4YY 0.00000 0.00000 -0.00136 -0.00089 0.00000 129 4ZZ 0.00000 0.00000 -0.00119 -0.00395 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 -0.00018 0.00000 0.00000 0.00000 133 15 H 1S 0.00044 0.00359 0.00000 -0.00021 -0.00002 134 2S 0.00008 0.00064 0.00025 -0.00404 -0.00034 135 16 H 1S 0.00000 0.00004 -0.00228 0.03690 0.00793 136 2S 0.00001 0.00022 -0.00156 0.01879 0.00288 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00000 0.00002 0.00008 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 0.00000 0.00000 -0.00009 -0.00046 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00002 0.00000 -0.00017 -0.00052 143 2PX 0.00008 0.00005 0.00000 -0.00050 -0.00057 144 2PY -0.00001 0.00000 0.00000 -0.00005 -0.00033 145 2PZ 0.00002 0.00001 0.00000 -0.00019 -0.00046 146 3S -0.00004 0.00007 0.00010 -0.00108 -0.00375 147 3PX 0.00005 0.00004 0.00029 -0.00351 0.00031 148 3PY -0.00009 -0.00004 0.00003 -0.00050 -0.00201 149 3PZ 0.00000 0.00000 0.00009 -0.00101 -0.00140 150 4XX 0.00002 0.00000 0.00000 0.00003 0.00016 151 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00007 152 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00010 153 4XY 0.00001 0.00000 0.00000 0.00001 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00013 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 156 20 O 1S -0.00009 -0.00003 0.00000 0.00000 0.00000 157 2S 0.00166 0.00057 0.00000 -0.00003 -0.00003 158 2PX 0.00279 0.00102 0.00000 -0.00004 0.00007 159 2PY 0.00123 0.00016 0.00000 -0.00017 -0.00008 160 2PZ 0.00027 0.00003 0.00000 0.00001 -0.00008 161 3S 0.00119 0.00077 -0.00001 -0.00010 -0.00115 162 3PX 0.00080 0.00057 0.00003 -0.00090 0.00052 163 3PY 0.00085 0.00048 0.00012 -0.00335 -0.00153 164 3PZ -0.00001 0.00000 -0.00001 0.00029 -0.00155 165 4XX 0.00001 -0.00002 0.00000 0.00000 -0.00001 166 4YY 0.00010 0.00001 0.00000 -0.00003 -0.00001 167 4ZZ -0.00002 -0.00001 0.00000 0.00000 0.00002 168 4XY 0.00011 -0.00003 0.00000 0.00002 0.00002 169 4XZ 0.00007 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00002 0.00000 0.00000 0.00001 0.00001 171 21 O 1S 0.00000 0.00000 0.00000 -0.00007 -0.00042 172 2S 0.00000 0.00000 -0.00002 0.00123 0.00793 173 2PX 0.00000 0.00001 -0.00023 0.01163 0.01476 174 2PY 0.00000 0.00001 -0.00005 0.00233 0.00492 175 2PZ 0.00000 0.00000 -0.00013 0.00563 0.02017 176 3S -0.00004 0.00002 0.00037 -0.00405 0.00779 177 3PX 0.00000 0.00008 -0.00205 0.02127 0.00872 178 3PY -0.00004 0.00013 -0.00079 0.00710 0.00657 179 3PZ 0.00000 -0.00001 -0.00126 0.01050 0.02145 180 4XX 0.00000 0.00000 -0.00006 0.00082 -0.00105 181 4YY 0.00000 0.00000 -0.00001 0.00013 0.00047 182 4ZZ 0.00000 0.00000 -0.00002 0.00024 0.00134 183 4XY 0.00000 0.00000 -0.00007 0.00081 0.00075 184 4XZ 0.00000 0.00000 -0.00016 0.00148 0.00068 185 4YZ 0.00000 0.00000 -0.00005 0.00045 0.00134 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00001 0.00000 -0.00004 0.00100 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00000 -0.00001 0.00018 0.00049 121 122 123 124 125 121 2PY 0.42805 122 2PZ 0.00000 0.37250 123 3S 0.00000 0.00000 0.29973 124 3PX 0.00000 0.00000 0.00000 0.12473 125 3PY 0.06761 0.00000 0.00000 0.00000 0.05430 126 3PZ 0.00000 0.08662 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00048 0.00001 -0.00438 -0.00015 -0.00396 134 2S -0.00663 -0.00022 -0.01600 -0.00044 -0.00968 135 16 H 1S 0.03847 0.05132 0.05109 0.00330 0.01136 136 2S 0.02289 0.03191 0.03020 -0.00079 0.00772 137 17 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00003 138 2S -0.00003 -0.00002 0.00031 0.00085 -0.00059 139 18 H 1S 0.00000 0.00000 -0.00045 -0.00048 -0.00014 140 2S 0.00000 0.00016 -0.00210 -0.00172 -0.00058 141 19 C 1S 0.00000 0.00000 0.00007 0.00024 0.00007 142 2S -0.00020 0.00001 -0.00077 -0.00343 -0.00115 143 2PX -0.00023 -0.00040 -0.00349 -0.00246 -0.00025 144 2PY -0.00001 -0.00024 0.00049 -0.00178 -0.00087 145 2PZ -0.00005 0.00001 -0.00159 -0.00220 0.00017 146 3S -0.00142 -0.00004 0.00114 -0.00718 -0.00271 147 3PX -0.00101 -0.00346 -0.00871 0.00157 0.00029 148 3PY -0.00009 -0.00105 0.00058 -0.00176 0.00005 149 3PZ -0.00016 0.00004 -0.00128 -0.00325 -0.00026 150 4XX -0.00002 0.00008 -0.00025 0.00049 0.00008 151 4YY 0.00000 -0.00003 -0.00017 -0.00061 0.00004 152 4ZZ -0.00001 0.00001 0.00033 0.00059 -0.00007 153 4XY 0.00000 0.00002 0.00002 -0.00015 -0.00008 154 4XZ 0.00001 0.00003 0.00006 0.00008 -0.00003 155 4YZ 0.00000 0.00000 0.00002 0.00010 -0.00002 156 20 O 1S 0.00000 0.00000 -0.00013 0.00000 -0.00014 157 2S -0.00007 -0.00003 0.00200 0.00009 0.00147 158 2PX -0.00016 -0.00005 -0.00074 0.00019 -0.00020 159 2PY -0.00034 -0.00005 -0.00427 0.00105 -0.00423 160 2PZ -0.00013 0.00003 0.00027 -0.00124 -0.00151 161 3S 0.00120 -0.00084 0.01262 -0.00127 0.00962 162 3PX -0.00165 -0.00102 -0.00356 -0.00142 0.00009 163 3PY -0.00361 -0.00042 -0.01640 0.00199 -0.01059 164 3PZ -0.00159 -0.00018 0.00197 -0.00482 -0.00484 165 4XX -0.00004 0.00002 0.00004 -0.00009 -0.00019 166 4YY -0.00006 0.00001 -0.00062 0.00005 -0.00056 167 4ZZ -0.00002 0.00000 -0.00011 0.00011 -0.00017 168 4XY 0.00012 0.00000 0.00000 0.00001 0.00010 169 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00002 170 4YZ 0.00006 0.00000 -0.00001 0.00000 -0.00001 171 21 O 1S -0.00007 -0.00030 0.00133 0.00029 -0.00027 172 2S 0.00179 0.00540 -0.02021 -0.00428 0.00287 173 2PX 0.00636 0.01937 0.00349 0.00051 0.00069 174 2PY -0.00073 0.00370 0.00289 -0.00129 0.00461 175 2PZ 0.00360 0.00309 0.00684 0.00776 0.00155 176 3S -0.00266 0.00958 -0.06296 -0.01155 0.00244 177 3PX 0.00721 0.01956 0.00095 -0.00193 -0.00011 178 3PY -0.00457 0.00651 0.00839 -0.00310 0.01104 179 3PZ 0.00438 -0.00174 0.01610 0.00886 0.00298 180 4XX 0.00079 0.00109 0.00153 -0.00127 0.00052 181 4YY 0.00000 0.00044 0.00058 -0.00036 -0.00023 182 4ZZ 0.00049 -0.00045 0.00101 0.00207 0.00016 183 4XY 0.00022 0.00104 0.00017 0.00001 0.00020 184 4XZ 0.00040 0.00008 0.00042 0.00000 0.00004 185 4YZ 0.00014 0.00010 0.00017 0.00020 0.00012 186 22 H 1S 0.00000 0.00000 -0.00005 0.00032 0.00003 187 2S 0.00005 -0.00012 -0.00222 0.00603 0.00084 188 23 H 1S 0.00000 0.00000 0.00021 0.00022 -0.00007 189 2S 0.00002 0.00017 0.00178 0.00190 -0.00023 126 127 128 129 130 126 3PZ 0.08173 127 4XX 0.00000 0.00257 128 4YY 0.00000 -0.00022 0.00122 129 4ZZ 0.00000 -0.00017 -0.00012 0.00177 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00001 0.00000 0.00001 0.00001 0.00001 134 2S 0.00022 0.00021 -0.00032 0.00033 0.00001 135 16 H 1S 0.02349 -0.00138 -0.00041 0.00210 0.00064 136 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00014 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 140 2S 0.00049 -0.00004 0.00000 0.00002 0.00000 141 19 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 142 2S 0.00097 0.00004 -0.00001 0.00001 0.00002 143 2PX -0.00079 0.00014 -0.00003 0.00003 0.00007 144 2PY -0.00083 0.00003 0.00000 0.00001 0.00000 145 2PZ 0.00003 0.00005 -0.00001 0.00001 0.00002 146 3S 0.00295 0.00005 -0.00010 0.00006 0.00006 147 3PX -0.00415 0.00006 -0.00021 0.00050 0.00013 148 3PY -0.00046 -0.00002 0.00003 -0.00001 -0.00008 149 3PZ -0.00045 0.00043 -0.00006 -0.00011 0.00001 150 4XX 0.00008 -0.00001 0.00000 0.00001 0.00001 151 4YY -0.00019 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 153 4XY -0.00007 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00034 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00007 0.00000 0.00001 0.00000 0.00001 159 2PY 0.00087 0.00000 0.00002 0.00000 0.00001 160 2PZ -0.00029 0.00000 0.00001 0.00000 0.00001 161 3S -0.00039 -0.00004 0.00013 -0.00001 -0.00002 162 3PX -0.00098 -0.00006 0.00010 0.00010 0.00006 163 3PY 0.00302 -0.00001 0.00038 -0.00004 0.00008 164 3PZ -0.00248 0.00005 0.00007 -0.00003 0.00006 165 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00015 0.00000 0.00000 0.00000 0.00001 167 4ZZ -0.00006 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 171 21 O 1S 0.00044 -0.00004 0.00000 -0.00001 -0.00005 172 2S -0.00588 0.00111 -0.00019 0.00021 0.00087 173 2PX 0.00347 -0.00088 -0.00052 0.00162 0.00035 174 2PY 0.00029 0.00079 0.00017 0.00032 0.00028 175 2PZ -0.00120 0.00394 -0.00025 -0.00069 0.00138 176 3S -0.01076 0.00123 -0.00005 0.00061 0.00101 177 3PX 0.00196 -0.00176 -0.00162 0.00391 -0.00001 178 3PY 0.00114 0.00111 -0.00053 0.00066 0.00077 179 3PZ -0.00697 0.00637 -0.00071 -0.00229 0.00089 180 4XX 0.00103 -0.00004 -0.00001 0.00005 0.00002 181 4YY 0.00029 0.00008 -0.00004 0.00003 0.00002 182 4ZZ -0.00055 0.00009 0.00000 -0.00003 0.00002 183 4XY 0.00006 -0.00006 0.00000 0.00004 0.00000 184 4XZ 0.00005 -0.00001 -0.00003 0.00000 0.00003 185 4YZ 0.00001 0.00018 0.00000 -0.00003 -0.00002 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00068 -0.00023 0.00000 0.00009 0.00002 188 23 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 189 2S 0.00035 0.00004 0.00001 -0.00007 -0.00001 131 132 133 134 135 131 4XZ 0.00159 132 4YZ 0.00000 0.00181 133 15 H 1S 0.00000 0.00004 0.21512 134 2S 0.00001 0.00022 0.10465 0.14252 135 16 H 1S 0.00044 0.00359 0.00000 -0.00011 0.21512 136 2S 0.00008 0.00064 -0.00011 -0.00002 0.10465 137 17 H 1S 0.00000 0.00000 0.00000 0.00081 0.00000 138 2S 0.00000 0.00000 0.00064 0.00646 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 140 2S 0.00002 0.00000 -0.00001 -0.00048 0.00064 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00002 0.00000 0.00019 0.00000 143 2PX 0.00008 0.00005 0.00000 0.00031 0.00000 144 2PY -0.00001 0.00000 0.00000 0.00014 0.00000 145 2PZ 0.00002 0.00001 0.00000 0.00020 0.00000 146 3S -0.00004 0.00007 0.00014 0.00130 0.00014 147 3PX 0.00005 0.00004 0.00027 0.00224 0.00027 148 3PY -0.00009 -0.00004 0.00014 0.00069 0.00014 149 3PZ 0.00000 0.00000 -0.00003 -0.00005 -0.00003 150 4XX 0.00002 0.00000 0.00000 0.00003 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00013 0.00000 157 2S 0.00000 0.00000 -0.00005 -0.00188 0.00000 158 2PX 0.00000 0.00001 -0.00002 -0.00014 0.00000 159 2PY 0.00000 0.00001 -0.00001 -0.00015 0.00000 160 2PZ 0.00000 0.00000 -0.00014 -0.00395 0.00000 161 3S -0.00004 0.00002 -0.00231 -0.01051 0.00001 162 3PX 0.00000 0.00008 0.00014 0.00252 0.00002 163 3PY -0.00004 0.00013 -0.00014 -0.00045 0.00003 164 3PZ 0.00000 -0.00001 -0.00334 -0.01531 0.00001 165 4XX 0.00000 0.00000 0.00002 0.00006 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00015 0.00000 167 4ZZ 0.00000 0.00000 0.00005 0.00026 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 169 4XZ 0.00000 0.00000 0.00005 0.00006 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00004 0.00000 171 21 O 1S -0.00009 -0.00003 0.00000 0.00000 0.00000 172 2S 0.00166 0.00057 0.00000 0.00002 -0.00005 173 2PX 0.00279 0.00102 0.00000 0.00009 -0.00002 174 2PY 0.00123 0.00016 0.00000 0.00014 -0.00001 175 2PZ 0.00027 0.00003 0.00000 -0.00001 -0.00014 176 3S 0.00119 0.00077 0.00001 -0.00002 -0.00231 177 3PX 0.00080 0.00057 0.00002 0.00085 0.00014 178 3PY 0.00085 0.00048 0.00003 0.00113 -0.00014 179 3PZ -0.00001 0.00000 0.00001 -0.00016 -0.00334 180 4XX 0.00001 -0.00002 0.00000 0.00000 0.00002 181 4YY 0.00010 0.00001 0.00000 0.00002 0.00000 182 4ZZ -0.00002 -0.00001 0.00000 0.00000 0.00005 183 4XY 0.00011 -0.00003 0.00000 0.00000 0.00001 184 4XZ 0.00007 0.00000 0.00000 0.00000 0.00005 185 4YZ 0.00002 0.00000 0.00000 0.00000 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 187 2S 0.00001 -0.00001 0.00002 0.00068 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 189 2S -0.00002 0.00000 -0.00001 -0.00030 -0.00001 136 137 138 139 140 136 2S 0.14252 137 17 H 1S -0.00002 0.21677 138 2S -0.00048 0.11803 0.17241 139 18 H 1S 0.00081 -0.00004 -0.00166 0.21677 140 2S 0.00646 -0.00166 -0.00812 0.11803 0.17241 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00019 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00031 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00014 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00020 0.00000 0.00000 0.00000 0.00000 146 3S 0.00130 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00224 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00069 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00009 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00014 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00000 0.00005 0.00000 0.00000 162 3PX 0.00085 0.00000 0.00014 0.00000 0.00000 163 3PY 0.00113 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00016 0.00000 -0.00006 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 172 2S -0.00188 0.00000 0.00000 0.00000 0.00000 173 2PX -0.00014 0.00000 0.00000 0.00000 0.00001 174 2PY -0.00015 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00395 0.00000 0.00000 0.00000 0.00000 176 3S -0.01051 0.00000 0.00000 0.00000 0.00005 177 3PX 0.00252 0.00000 0.00000 0.00000 0.00014 178 3PY -0.00045 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.01531 0.00000 0.00000 0.00000 -0.00006 180 4XX 0.00006 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00015 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00026 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00068 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00030 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 C 1S 2.04988 142 2S -0.01438 0.34507 143 2PX 0.00000 0.00000 0.38993 144 2PY 0.00000 0.00000 0.00000 0.29478 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.46071 146 3S -0.02752 0.21127 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 150 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 151 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 152 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 157 2S -0.00001 0.00026 0.00430 0.00845 0.00060 158 2PX -0.00009 0.00486 0.00280 0.01805 0.00094 159 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 160 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 161 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 162 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 163 3PY -0.00307 0.03008 0.02628 0.01948 0.00331 164 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 165 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 166 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 167 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 168 4XY -0.00013 0.00151 0.00008 0.00119 0.00023 169 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 170 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 171 21 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 172 2S -0.00001 0.00026 0.00430 0.00845 0.00060 173 2PX -0.00009 0.00486 0.00280 0.01805 0.00094 174 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 175 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 176 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 177 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 178 3PY -0.00307 0.03008 0.02628 0.01949 0.00331 179 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 180 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 181 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 182 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 183 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 184 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 185 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 186 22 H 1S -0.00180 0.03145 0.06352 0.00000 0.03564 187 2S -0.00075 0.01103 0.03864 0.00000 0.02489 188 23 H 1S -0.00195 0.03454 0.00449 0.00000 0.09812 189 2S -0.00120 0.01835 0.00136 0.00000 0.05860 146 147 148 149 150 146 3S 0.23162 147 3PX 0.00000 0.05548 148 3PY 0.00000 0.00000 0.02776 149 3PZ 0.00000 0.00000 0.00000 0.06559 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 151 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 152 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 157 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 158 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 159 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 160 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 161 3S -0.06101 -0.00428 -0.00379 -0.00150 -0.00103 162 3PX 0.00327 -0.00003 0.01216 0.00206 -0.00174 163 3PY 0.02318 0.01058 -0.00008 0.00149 0.00219 164 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 165 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 166 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 167 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 168 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 169 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 170 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 171 21 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 172 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 173 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 174 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 175 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 176 3S -0.06101 -0.00428 -0.00379 -0.00150 -0.00103 177 3PX 0.00327 -0.00003 0.01216 0.00206 -0.00174 178 3PY 0.02319 0.01058 -0.00008 0.00148 0.00219 179 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 180 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 181 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 182 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 183 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 184 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 185 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 186 22 H 1S 0.04236 0.02815 0.00000 0.01371 0.00400 187 2S 0.02201 0.01758 0.00000 0.00988 0.00634 188 23 H 1S 0.03952 0.00463 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00351 0.00000 0.03579 -0.00404 151 152 153 154 155 151 4YY 0.00355 152 4ZZ -0.00054 0.00259 153 4XY 0.00000 0.00000 0.00351 154 4XZ 0.00000 0.00000 0.00000 0.00234 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 156 20 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 157 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 158 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 159 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 160 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 161 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 162 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 163 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 164 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 165 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 166 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 167 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 168 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 169 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 170 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 171 21 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 172 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 173 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 174 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 175 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 176 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 177 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 178 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 179 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 180 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 181 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 182 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 183 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 184 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 185 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.04155 0.50274 158 2PX 0.00000 0.00000 0.61894 159 2PY 0.00000 0.00000 0.00000 0.66749 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.74388 161 3S -0.04121 0.45390 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18663 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 165 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 167 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00034 0.00000 -0.00120 0.00000 177 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 178 3PY 0.00003 -0.00069 0.00000 -0.00639 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76067 162 3PX 0.00000 0.23558 163 3PY 0.00000 0.00000 0.27449 164 3PZ 0.00000 0.00000 0.00000 0.33561 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00754 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 172 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 173 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 174 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 176 3S 0.00560 0.00000 -0.00581 0.00000 0.00000 177 3PX 0.00000 0.00196 0.00000 0.00000 0.00000 178 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 179 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 180 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 181 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02470 -0.00360 -0.00542 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00346 -0.01727 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00029 0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 178 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.04155 0.50274 173 2PX 0.00000 0.00000 0.61894 174 2PY 0.00000 0.00000 0.00000 0.66749 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.74388 176 3S -0.04121 0.45391 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18663 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 180 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 182 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 176 177 178 179 180 176 3S 0.76068 177 3PX 0.00000 0.23558 178 3PY 0.00000 0.00000 0.27449 179 3PZ 0.00000 0.00000 0.00000 0.33562 180 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 181 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02470 -0.00359 -0.00542 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00347 -0.01727 -0.00005 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00010 0.00115 183 4XY 0.00000 0.00000 0.00154 184 4XZ 0.00000 0.00000 0.00000 0.00055 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12518 0.21155 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15549 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60227 4 2PY 0.72574 5 2PZ 0.69717 6 3S 0.58677 7 3PX 0.33970 8 3PY 0.24542 9 3PZ 0.24619 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 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70886 19 2PY 0.68425 20 2PZ 0.71024 21 3S 0.58577 22 3PX 0.31162 23 3PY 0.27242 24 3PZ 0.30475 25 4XX 0.00442 26 4YY -0.00230 27 4ZZ 0.00462 28 4XY 0.00713 29 4XZ 0.00536 30 4YZ 0.00752 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70886 34 2PY 0.68425 35 2PZ 0.71024 36 3S 0.58576 37 3PX 0.31162 38 3PY 0.27242 39 3PZ 0.30475 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00713 44 4XZ 0.00535 45 4YZ 0.00752 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60226 49 2PY 0.72573 50 2PZ 0.69718 51 3S 0.58678 52 3PX 0.33970 53 3PY 0.24543 54 3PZ 0.24618 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99196 62 2S 0.70788 63 2PX 0.60697 64 2PY 0.74877 65 2PZ 0.72129 66 3S 0.49776 67 3PX 0.40281 68 3PY 0.20002 69 3PZ 0.21533 70 4XX -0.01975 71 4YY 0.00166 72 4ZZ 0.00312 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60697 79 2PY 0.74878 80 2PZ 0.72128 81 3S 0.49776 82 3PX 0.40281 83 3PY 0.20002 84 3PZ 0.21534 85 4XX -0.01975 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53316 92 2S 0.34212 93 8 H 1S 0.52925 94 2S 0.32172 95 9 H 1S 0.52925 96 2S 0.32172 97 10 H 1S 0.53316 98 2S 0.34211 99 11 H 1S 0.53326 100 2S 0.34345 101 12 H 1S 0.53326 102 2S 0.34345 103 13 C 1S 1.99220 104 2S 0.70368 105 2PX 0.60644 106 2PY 0.75458 107 2PZ 0.64392 108 3S 0.48905 109 3PX 0.27372 110 3PY 0.17607 111 3PZ 0.24780 112 4XX -0.00674 113 4YY 0.00492 114 4ZZ -0.00147 115 4XY 0.01211 116 4XZ 0.01183 117 4YZ 0.01347 118 14 C 1S 1.99220 119 2S 0.70368 120 2PX 0.60644 121 2PY 0.75458 122 2PZ 0.64392 123 3S 0.48906 124 3PX 0.27373 125 3PY 0.17607 126 3PZ 0.24779 127 4XX -0.00674 128 4YY 0.00492 129 4ZZ -0.00147 130 4XY 0.01211 131 4XZ 0.01183 132 4YZ 0.01347 133 15 H 1S 0.52886 134 2S 0.31107 135 16 H 1S 0.52886 136 2S 0.31107 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.53342 140 2S 0.33924 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67634 144 2PY 0.53363 145 2PZ 0.77480 146 3S 0.44898 147 3PX 0.18882 148 3PY 0.10122 149 3PZ 0.28843 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01051 153 4XY 0.02512 154 4XZ 0.01632 155 4YZ 0.01271 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90464 159 2PY 0.96624 160 2PZ 1.04401 161 3S 1.01130 162 3PX 0.48634 163 3PY 0.56109 164 3PZ 0.60064 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89848 173 2PX 0.90464 174 2PY 0.96623 175 2PZ 1.04401 176 3S 1.01131 177 3PX 0.48634 178 3PY 0.56110 179 3PZ 0.60065 180 4XX 0.00298 181 4YY -0.00142 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00584 186 22 H 1S 0.54065 187 2S 0.33333 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996729 0.371240 -0.035091 -0.023076 -0.040455 0.567577 2 C 0.371240 5.075081 0.329144 -0.035091 -0.030117 -0.024797 3 C -0.035091 0.329144 5.075089 0.371240 -0.024795 -0.030118 4 C -0.023076 -0.035091 0.371240 4.996738 0.567572 -0.040453 5 C -0.040455 -0.030117 -0.024795 0.567572 4.863753 0.513821 6 C 0.567577 -0.024797 -0.030118 -0.040453 0.513821 4.863753 7 H 0.361728 -0.053191 0.005215 0.000197 0.007059 -0.038391 8 H -0.034291 0.368641 -0.035155 0.002205 0.001827 -0.005807 9 H 0.002206 -0.035153 0.368640 -0.034288 -0.005805 0.001827 10 H 0.000197 0.005215 -0.053192 0.361727 -0.038391 0.007059 11 H 0.005863 -0.000116 0.005622 -0.049075 0.366954 -0.050071 12 H -0.049076 0.005622 -0.000116 0.005863 -0.050071 0.366953 13 C 0.108664 -0.016326 -0.008676 -0.005100 -0.027136 -0.014271 14 C -0.005096 -0.008676 -0.016331 0.108673 -0.014277 -0.027136 15 H -0.025378 -0.002065 0.000177 0.001566 0.001155 -0.000242 16 H 0.001566 0.000177 -0.002067 -0.025384 -0.000242 0.001155 17 H -0.037707 0.356911 -0.028743 0.001629 0.000899 0.003490 18 H 0.001629 -0.028743 0.356908 -0.037710 0.003489 0.000899 19 C 0.001062 0.000003 0.000003 0.001062 0.002093 0.002093 20 O -0.020443 0.000367 0.000172 -0.000063 0.002495 0.001624 21 O -0.000063 0.000172 0.000367 -0.020446 0.001624 0.002495 22 H -0.000104 0.000003 0.000003 -0.000104 0.000173 0.000173 23 H 0.000223 -0.000003 -0.000003 0.000223 -0.000027 -0.000027 7 8 9 10 11 12 1 C 0.361728 -0.034291 0.002206 0.000197 0.005863 -0.049076 2 C -0.053191 0.368641 -0.035153 0.005215 -0.000116 0.005622 3 C 0.005215 -0.035155 0.368640 -0.053192 0.005622 -0.000116 4 C 0.000197 0.002205 -0.034288 0.361727 -0.049075 0.005863 5 C 0.007059 0.001827 -0.005805 -0.038391 0.366954 -0.050071 6 C -0.038391 -0.005807 0.001827 0.007059 -0.050071 0.366953 7 H 0.610157 -0.000542 -0.000109 -0.000003 -0.000146 -0.007911 8 H -0.000542 0.601475 -0.010678 -0.000109 -0.000002 -0.000064 9 H -0.000109 -0.010678 0.601473 -0.000542 -0.000064 -0.000002 10 H -0.000003 -0.000109 -0.000542 0.610158 -0.007911 -0.000146 11 H -0.000146 -0.000002 -0.000064 -0.007911 0.612035 -0.007056 12 H -0.007911 -0.000064 -0.000002 -0.000146 -0.007056 0.612038 13 C -0.008924 0.002106 0.000388 0.000944 0.000247 0.000047 14 C 0.000944 0.000388 0.002106 -0.008926 0.000046 0.000247 15 H 0.000007 -0.000275 0.000014 -0.000045 0.000012 -0.000105 16 H -0.000045 0.000014 -0.000275 0.000007 -0.000105 0.000012 17 H -0.001212 -0.043450 0.004711 -0.000165 0.000016 -0.000185 18 H -0.000165 0.004711 -0.043451 -0.001211 -0.000185 0.000016 19 C -0.000074 0.000000 0.000000 -0.000074 0.000109 0.000109 20 O 0.000695 -0.000024 -0.000001 -0.000014 -0.000013 0.000454 21 O -0.000014 -0.000001 -0.000024 0.000695 0.000455 -0.000013 22 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000002 23 H 0.000003 0.000000 0.000000 0.000003 0.000088 0.000088 13 14 15 16 17 18 1 C 0.108664 -0.005096 -0.025378 0.001566 -0.037707 0.001629 2 C -0.016326 -0.008676 -0.002065 0.000177 0.356911 -0.028743 3 C -0.008676 -0.016331 0.000177 -0.002067 -0.028743 0.356908 4 C -0.005100 0.108673 0.001566 -0.025384 0.001629 -0.037710 5 C -0.027136 -0.014277 0.001155 -0.000242 0.000899 0.003489 6 C -0.014271 -0.027136 -0.000242 0.001155 0.003490 0.000899 7 H -0.008924 0.000944 0.000007 -0.000045 -0.001212 -0.000165 8 H 0.002106 0.000388 -0.000275 0.000014 -0.043450 0.004711 9 H 0.000388 0.002106 0.000014 -0.000275 0.004711 -0.043451 10 H 0.000944 -0.008926 -0.000045 0.000007 -0.000165 -0.001211 11 H 0.000247 0.000046 0.000012 -0.000105 0.000016 -0.000185 12 H 0.000047 0.000247 -0.000105 0.000012 -0.000185 0.000016 13 C 4.925785 0.511401 0.363415 -0.045550 -0.005287 0.000464 14 C 0.511401 4.925810 -0.045550 0.363411 0.000464 -0.005289 15 H 0.363415 -0.045550 0.566937 -0.000242 0.007910 -0.000511 16 H -0.045550 0.363411 -0.000242 0.566947 -0.000510 0.007913 17 H -0.005287 0.000464 0.007910 -0.000510 0.625246 -0.011487 18 H 0.000464 -0.005289 -0.000511 0.007913 -0.011487 0.625252 19 C -0.062512 -0.062513 0.005512 0.005511 -0.000011 -0.000011 20 O 0.232658 -0.040897 -0.034866 0.002095 0.000142 -0.000004 21 O -0.040895 0.232652 0.002095 -0.034865 -0.000004 0.000142 22 H 0.005053 0.005053 0.000721 0.000721 0.000001 0.000001 23 H 0.005085 0.005085 -0.000316 -0.000316 -0.000001 -0.000001 19 20 21 22 23 1 C 0.001062 -0.020443 -0.000063 -0.000104 0.000223 2 C 0.000003 0.000367 0.000172 0.000003 -0.000003 3 C 0.000003 0.000172 0.000367 0.000003 -0.000003 4 C 0.001062 -0.000063 -0.020446 -0.000104 0.000223 5 C 0.002093 0.002495 0.001624 0.000173 -0.000027 6 C 0.002093 0.001624 0.002495 0.000173 -0.000027 7 H -0.000074 0.000695 -0.000014 0.000000 0.000003 8 H 0.000000 -0.000024 -0.000001 0.000000 0.000000 9 H 0.000000 -0.000001 -0.000024 0.000000 0.000000 10 H -0.000074 -0.000014 0.000695 0.000000 0.000003 11 H 0.000109 -0.000013 0.000455 0.000002 0.000088 12 H 0.000109 0.000454 -0.000013 0.000002 0.000088 13 C -0.062512 0.232658 -0.040895 0.005053 0.005085 14 C -0.062513 -0.040897 0.232652 0.005053 0.005085 15 H 0.005512 -0.034866 0.002095 0.000721 -0.000316 16 H 0.005511 0.002095 -0.034865 0.000721 -0.000316 17 H -0.000011 0.000142 -0.000004 0.000001 -0.000001 18 H -0.000011 -0.000004 0.000142 0.000001 -0.000001 19 C 4.653392 0.265669 0.265669 0.344926 0.370047 20 O 0.265669 8.198853 -0.046011 -0.050465 -0.034086 21 O 0.265669 -0.046011 8.198865 -0.050465 -0.034086 22 H 0.344926 -0.050465 -0.050465 0.685940 -0.067654 23 H 0.370047 -0.034086 -0.034086 -0.067654 0.603097 Mulliken charges: 1 1 C -0.147902 2 C -0.278298 3 C -0.278293 4 C -0.147903 5 C -0.101598 6 C -0.101607 7 H 0.124723 8 H 0.149028 9 H 0.149026 10 H 0.124724 11 H 0.123297 12 H 0.123295 13 C 0.078419 14 C 0.078410 15 H 0.160072 16 H 0.160071 17 H 0.127345 18 H 0.127343 19 C 0.207932 20 O -0.478336 21 O -0.478344 22 H 0.126022 23 H 0.152575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023180 2 C -0.001926 3 C -0.001924 4 C -0.023179 5 C 0.021699 6 C 0.021689 13 C 0.238492 14 C 0.238480 19 C 0.486529 20 O -0.478336 21 O -0.478344 Electronic spatial extent (au): = 1485.1563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.0000 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5581 YY= -66.3032 ZZ= -62.1436 XY= 0.0000 XZ= 2.8249 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3016 ZZ= 1.8580 XY= 0.0000 XZ= 2.8249 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7681 YYY= -0.0001 ZZZ= -0.9052 XYY= -4.0786 XXY= 0.0002 XXZ= 0.4505 XZZ= 11.0209 YZZ= 0.0003 YYZ= -2.8069 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8806 YYYY= -453.5216 ZZZZ= -374.8281 XXXY= 0.0008 XXXZ= 18.8569 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 10.3955 ZZZY= -0.0011 XXYY= -281.2189 XXZZ= -255.2264 YYZZ= -134.5019 XXYZ= 0.0012 YYXZ= 1.1873 ZZXY= -0.0002 N-N= 6.491458599201D+02 E-N=-2.463399431686D+03 KE= 4.958692648409D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168153 29.026210 2 O -19.168148 29.026409 3 O -10.286023 15.888300 4 O -10.237379 15.880865 5 O -10.236771 15.892190 6 O -10.185784 15.881678 7 O -10.185614 15.887775 8 O -10.184996 15.891266 9 O -10.184980 15.885143 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102114 2.290477 13 O -1.006410 2.783784 14 O -0.830581 1.393777 15 O -0.761103 1.732926 16 O -0.735990 1.473509 17 O -0.729958 1.511911 18 O -0.641464 1.871430 19 O -0.607854 1.697061 20 O -0.606735 1.504843 21 O -0.585293 1.405897 22 O -0.528812 1.344192 23 O -0.500666 1.235608 24 O -0.494692 0.988559 25 O -0.470843 1.372449 26 O -0.453096 1.129815 27 O -0.451442 1.558026 28 O -0.439881 1.455803 29 O -0.408473 1.373771 30 O -0.397519 1.222875 31 O -0.388483 1.335344 32 O -0.379534 1.737881 33 O -0.362678 1.577054 34 O -0.351210 2.030791 35 O -0.345829 1.372168 36 O -0.328512 2.080245 37 O -0.322522 1.474388 38 O -0.317247 1.376128 39 O -0.274652 1.485610 40 O -0.196480 1.364443 41 O -0.190511 1.731331 42 V -0.004621 1.485918 43 V 0.015433 1.609503 44 V 0.081001 0.915241 45 V 0.109306 1.687708 46 V 0.112678 1.183752 47 V 0.119646 0.934072 48 V 0.130579 1.027794 49 V 0.133834 1.168614 50 V 0.145655 1.769715 51 V 0.154507 1.476237 52 V 0.169647 1.340479 53 V 0.171654 1.165785 54 V 0.175190 1.480896 55 V 0.180017 1.674080 56 V 0.197235 1.279986 57 V 0.202997 1.210200 58 V 0.212502 2.247393 59 V 0.242899 1.377289 60 V 0.243186 1.426403 61 V 0.247893 1.298372 62 V 0.305768 1.659874 63 V 0.317431 1.461563 64 V 0.328677 1.784320 65 V 0.375848 2.420566 66 V 0.435522 1.974858 67 V 0.470777 1.836059 68 V 0.482677 1.849517 69 V 0.487318 1.723837 70 V 0.505732 1.943458 71 V 0.530408 2.089813 72 V 0.534091 2.108109 73 V 0.546820 2.682757 74 V 0.570174 2.010588 75 V 0.573647 2.105134 76 V 0.582500 1.892863 77 V 0.582922 2.333245 78 V 0.605969 2.037495 79 V 0.626448 1.941511 80 V 0.646684 2.544743 81 V 0.651715 2.585740 82 V 0.680281 2.396474 83 V 0.691771 2.207510 84 V 0.725478 2.419983 85 V 0.738149 2.502934 86 V 0.747120 2.102225 87 V 0.763054 2.595349 88 V 0.804862 2.689984 89 V 0.813037 2.493433 90 V 0.824734 2.636141 91 V 0.835673 2.550290 92 V 0.847808 2.543735 93 V 0.849112 2.717497 94 V 0.859103 2.467577 95 V 0.866604 2.758938 96 V 0.882289 2.477089 97 V 0.888053 2.763402 98 V 0.891084 2.716558 99 V 0.897247 2.421032 100 V 0.904016 2.640469 101 V 0.919501 2.645859 102 V 0.950546 2.581712 103 V 0.962276 2.723164 104 V 0.973368 2.502716 105 V 0.985606 2.701503 106 V 1.011361 2.627112 107 V 1.053433 2.444120 108 V 1.076098 2.863490 109 V 1.120451 2.670226 110 V 1.129660 2.448877 111 V 1.140310 2.491318 112 V 1.148095 2.912368 113 V 1.199620 2.731704 114 V 1.202990 2.409978 115 V 1.251513 2.442995 116 V 1.289968 2.614190 117 V 1.314336 3.088606 118 V 1.329320 2.513760 119 V 1.399923 2.550916 120 V 1.415031 2.593787 121 V 1.441398 2.613805 122 V 1.462967 2.614731 123 V 1.486734 2.665638 124 V 1.533143 2.751266 125 V 1.563831 2.815601 126 V 1.584162 2.784681 127 V 1.629000 2.826445 128 V 1.644011 2.794659 129 V 1.679874 2.875138 130 V 1.732421 2.883844 131 V 1.746837 2.873340 132 V 1.759804 3.108707 133 V 1.792144 3.008166 134 V 1.857990 3.081136 135 V 1.870904 3.167610 136 V 1.893804 3.375237 137 V 1.898639 3.266084 138 V 1.944169 3.272844 139 V 1.961284 3.454073 140 V 1.963131 3.439816 141 V 1.988863 3.731248 142 V 2.013135 3.677607 143 V 2.015451 3.676303 144 V 2.023241 3.500459 145 V 2.059236 3.569067 146 V 2.077812 3.498418 147 V 2.098808 3.469782 148 V 2.113564 3.535441 149 V 2.181257 3.674358 150 V 2.183754 3.631619 151 V 2.237831 3.551402 152 V 2.261889 3.625871 153 V 2.278194 3.580836 154 V 2.279617 3.533955 155 V 2.316278 3.724464 156 V 2.318618 3.591507 157 V 2.372390 3.754112 158 V 2.414586 3.847198 159 V 2.448607 3.809374 160 V 2.459892 3.794945 161 V 2.464067 3.874439 162 V 2.482335 3.840186 163 V 2.510884 4.035280 164 V 2.550427 3.953364 165 V 2.590776 4.382880 166 V 2.633661 4.414810 167 V 2.648738 4.252924 168 V 2.674128 4.230536 169 V 2.691911 4.389556 170 V 2.701504 4.314847 171 V 2.754747 4.306794 172 V 2.767611 4.287659 173 V 2.803456 4.638516 174 V 2.888686 4.501890 175 V 2.896729 4.660052 176 V 2.943392 4.756892 177 V 3.132751 4.935312 178 V 3.137584 4.878659 179 V 4.011901 10.923923 180 V 4.124306 10.774097 181 V 4.127728 10.127367 182 V 4.223123 10.317918 183 V 4.288348 10.231819 184 V 4.360757 10.435592 185 V 4.379902 10.329724 186 V 4.448624 10.394563 187 V 4.508999 10.502692 188 V 4.603250 10.567449 189 V 4.870959 11.529687 Total kinetic energy from orbitals= 4.958692648409D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C9H12O2|HZ4315|22-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,1.1362315853,-1.3658126314,0.2919610013|C,2.0849442306,-0.77586910 14,-0.7307856393|C,2.0834424014,0.7817967213,-0.7285517868|C,1.1336683 008,1.3669678862,0.2959520992|C,0.8810789761,0.7043281731,1.4830314567 |C,0.8823937867,-0.7071166447,1.4809643432|H,0.996943772,-2.4448158753 ,0.2460109834|H,3.0977104983,-1.1362664406,-0.503598416|H,3.095530663, 1.1434959526,-0.5004201962|H,0.9923699134,2.4458408854,0.2531598731|H, 0.4627917092,1.2423225121,2.329988109|H,0.4651140962,-1.2483643862,2.3 263445749|C,-0.7579728778,-0.6912106304,-0.8270018419|C,-0.7592415986, 0.6921787921,-0.8248885504|H,-0.4767220031,-1.3442516477,-1.6417812874 |H,-0.4792701073,1.3481880606,-1.6377256364|H,1.8549788269,-1.16759479 03,-1.7307729247|H,1.8526283635,1.1759488429,-1.7273911261|C,-2.556000 0496,-0.002933966,0.3268380796|O,-1.7739165618,-1.1457822259,0.0104019 716|O,-1.776028265,1.1423244115,0.0138968421|H,-3.4820485779,-0.002867 6344,-0.2751714257|H,-2.7916610821,-0.0047942637,1.3947144964||Version =EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=6.582e-009|RMSF=2.122 e-006|Dipole=0.0372211,0.0006674,-0.4277614|Quadrupole=0.2031352,-1.71 11463,1.508011,0.0048732,-2.06439,-0.006822|PG=C01 [X(C9H12O2)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 37 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:00:15 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1362315853,-1.3658126314,0.2919610013 C,0,2.0849442306,-0.7758691014,-0.7307856393 C,0,2.0834424014,0.7817967213,-0.7285517868 C,0,1.1336683008,1.3669678862,0.2959520992 C,0,0.8810789761,0.7043281731,1.4830314567 C,0,0.8823937867,-0.7071166447,1.4809643432 H,0,0.996943772,-2.4448158753,0.2460109834 H,0,3.0977104983,-1.1362664406,-0.503598416 H,0,3.095530663,1.1434959526,-0.5004201962 H,0,0.9923699134,2.4458408854,0.2531598731 H,0,0.4627917092,1.2423225121,2.329988109 H,0,0.4651140962,-1.2483643862,2.3263445749 C,0,-0.7579728778,-0.6912106304,-0.8270018419 C,0,-0.7592415986,0.6921787921,-0.8248885504 H,0,-0.4767220031,-1.3442516477,-1.6417812874 H,0,-0.4792701073,1.3481880606,-1.6377256364 H,0,1.8549788269,-1.1675947903,-1.7307729247 H,0,1.8526283635,1.1759488429,-1.7273911261 C,0,-2.5560000496,-0.002933966,0.3268380796 O,0,-1.7739165618,-1.1457822259,0.0104019716 O,0,-1.776028265,1.1423244115,0.0138968421 H,0,-3.4820485779,-0.0028676344,-0.2751714257 H,0,-2.7916610821,-0.0047942637,1.3947144964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5577 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.301 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(14,21) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6684 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.9492 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 94.1902 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 119.0009 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 97.3175 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 99.4785 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8254 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.058 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.165 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.1842 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.9628 calculate D2E/DX2 analytically ! ! A12 A(8,2,17) 105.3236 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8251 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.1844 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.963 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.0588 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 110.1643 calculate D2E/DX2 analytically ! ! A18 A(9,3,18) 105.3235 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.6695 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 115.9486 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 94.1903 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 119.0007 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 97.3175 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 99.4775 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.5408 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.131 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 119.762 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5412 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1311 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.7618 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 107.048 calculate D2E/DX2 analytically ! ! A32 A(1,13,15) 88.582 calculate D2E/DX2 analytically ! ! A33 A(1,13,20) 102.2623 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 127.2484 calculate D2E/DX2 analytically ! ! A35 A(14,13,20) 108.9519 calculate D2E/DX2 analytically ! ! A36 A(15,13,20) 116.462 calculate D2E/DX2 analytically ! ! A37 A(4,14,13) 107.0523 calculate D2E/DX2 analytically ! ! A38 A(4,14,16) 88.5822 calculate D2E/DX2 analytically ! ! A39 A(4,14,21) 102.2639 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 127.2461 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 108.9517 calculate D2E/DX2 analytically ! ! A42 A(16,14,21) 116.4612 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.2927 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.891 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.5604 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.8907 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.5614 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 110.5826 calculate D2E/DX2 analytically ! ! A49 A(13,20,19) 105.8393 calculate D2E/DX2 analytically ! ! A50 A(14,21,19) 105.8388 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -31.5437 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 89.2681 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -156.1593 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 172.1882 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -67.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 47.5726 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 69.5212 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -169.667 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,17) -55.0944 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.2876 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -161.0113 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -171.1538 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -5.4528 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) -66.0235 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) 99.6775 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,14) -64.5787 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) 64.1544 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,20) -179.0527 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,14) 57.0924 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) -174.1745 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,20) -57.3816 calculate D2E/DX2 analytically ! ! D22 D(7,1,13,14) 178.2243 calculate D2E/DX2 analytically ! ! D23 D(7,1,13,15) -53.0426 calculate D2E/DX2 analytically ! ! D24 D(7,1,13,20) 63.7503 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0042 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 120.1725 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,18) -124.1732 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -120.1632 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) 0.0051 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,18) 115.6594 calculate D2E/DX2 analytically ! ! D31 D(17,2,3,4) 124.1826 calculate D2E/DX2 analytically ! ! D32 D(17,2,3,9) -115.6491 calculate D2E/DX2 analytically ! ! D33 D(17,2,3,18) 0.0052 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 31.5376 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -172.1935 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) -69.5276 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -89.2748 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 66.994 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,14) 169.6599 calculate D2E/DX2 analytically ! ! D40 D(18,3,4,5) 156.1527 calculate D2E/DX2 analytically ! ! D41 D(18,3,4,10) -47.5785 calculate D2E/DX2 analytically ! ! D42 D(18,3,4,14) 55.0875 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -33.2869 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 161.0132 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 171.1538 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 5.4539 calculate D2E/DX2 analytically ! ! D47 D(14,4,5,6) 66.0247 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,11) -99.6752 calculate D2E/DX2 analytically ! ! D49 D(3,4,14,13) 64.5734 calculate D2E/DX2 analytically ! ! D50 D(3,4,14,16) -64.1582 calculate D2E/DX2 analytically ! ! D51 D(3,4,14,21) 179.0495 calculate D2E/DX2 analytically ! ! D52 D(5,4,14,13) -57.0988 calculate D2E/DX2 analytically ! ! D53 D(5,4,14,16) 174.1695 calculate D2E/DX2 analytically ! ! D54 D(5,4,14,21) 57.3773 calculate D2E/DX2 analytically ! ! D55 D(10,4,14,13) -178.2303 calculate D2E/DX2 analytically ! ! D56 D(10,4,14,16) 53.0381 calculate D2E/DX2 analytically ! ! D57 D(10,4,14,21) -63.7542 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0009 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,12) -165.7542 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,1) 165.7549 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D62 D(1,13,14,4) 0.0034 calculate D2E/DX2 analytically ! ! D63 D(1,13,14,16) 101.5812 calculate D2E/DX2 analytically ! ! D64 D(1,13,14,21) -109.8883 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,4) -101.5716 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) 0.0062 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,21) 148.5368 calculate D2E/DX2 analytically ! ! D68 D(20,13,14,4) 109.8912 calculate D2E/DX2 analytically ! ! D69 D(20,13,14,16) -148.531 calculate D2E/DX2 analytically ! ! D70 D(20,13,14,21) -0.0004 calculate D2E/DX2 analytically ! ! D71 D(1,13,20,19) 123.7856 calculate D2E/DX2 analytically ! ! D72 D(14,13,20,19) 10.7161 calculate D2E/DX2 analytically ! ! D73 D(15,13,20,19) -141.6318 calculate D2E/DX2 analytically ! ! D74 D(4,14,21,19) -123.7904 calculate D2E/DX2 analytically ! ! D75 D(13,14,21,19) -10.7154 calculate D2E/DX2 analytically ! ! D76 D(16,14,21,19) 141.6261 calculate D2E/DX2 analytically ! ! D77 D(21,19,20,13) -17.2579 calculate D2E/DX2 analytically ! ! D78 D(22,19,20,13) 102.1868 calculate D2E/DX2 analytically ! ! D79 D(23,19,20,13) -136.1238 calculate D2E/DX2 analytically ! ! D80 D(20,19,21,14) 17.2576 calculate D2E/DX2 analytically ! ! D81 D(22,19,21,14) -102.1873 calculate D2E/DX2 analytically ! ! D82 D(23,19,21,14) 136.1229 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 1.136232 -1.365813 0.291961 2 6 0 2.084944 -0.775869 -0.730786 3 6 0 2.083442 0.781797 -0.728552 4 6 0 1.133668 1.366968 0.295952 5 6 0 0.881079 0.704328 1.483031 6 6 0 0.882394 -0.707117 1.480964 7 1 0 0.996944 -2.444816 0.246011 8 1 0 3.097710 -1.136266 -0.503598 9 1 0 3.095531 1.143496 -0.500420 10 1 0 0.992370 2.445841 0.253160 11 1 0 0.462792 1.242323 2.329988 12 1 0 0.465114 -1.248364 2.326345 13 6 0 -0.757973 -0.691211 -0.827002 14 6 0 -0.759242 0.692179 -0.824889 15 1 0 -0.476722 -1.344252 -1.641781 16 1 0 -0.479270 1.348188 -1.637726 17 1 0 1.854979 -1.167595 -1.730773 18 1 0 1.852628 1.175949 -1.727391 19 6 0 -2.556000 -0.002934 0.326838 20 8 0 -1.773917 -1.145782 0.010402 21 8 0 -1.776028 1.142324 0.013897 22 1 0 -3.482049 -0.002868 -0.275171 23 1 0 -2.791661 -0.004794 1.394714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559469 1.557668 0.000000 4 C 2.732785 2.559466 1.514630 0.000000 5 C 2.401923 2.922544 2.518488 1.382769 0.000000 6 C 1.382766 2.518470 2.922557 2.401920 1.411447 7 H 1.088926 2.218842 3.541367 3.814562 3.385373 8 H 2.129086 1.098725 2.181355 3.280690 3.499706 9 H 3.280755 2.181356 1.098723 2.129097 3.005120 10 H 3.814565 3.541367 2.218838 1.088928 2.134909 11 H 3.377787 4.009091 3.491885 2.145440 1.087078 12 H 2.145439 3.491869 4.009106 3.377783 2.167305 13 C 2.301125 2.845804 3.202044 3.012546 3.157574 14 C 3.012557 3.202095 2.845727 2.301028 2.831483 15 H 2.518222 2.777608 3.450871 3.701200 3.975520 16 H 3.701261 3.450993 2.777569 2.518141 3.464712 17 H 2.155769 1.098320 2.203808 3.324441 3.844622 18 H 3.324388 2.203812 1.098322 2.155762 3.387203 19 C 3.935890 4.822278 4.822248 3.935891 3.694660 20 O 2.932005 3.946771 4.375024 3.853505 3.555355 21 O 3.853483 4.375057 3.946736 2.931954 3.067640 22 H 4.848481 5.638841 5.638789 4.848451 4.756920 23 H 4.300788 5.375275 5.375279 4.300840 3.741614 6 7 8 9 10 6 C 0.000000 7 H 2.134908 0.000000 8 H 3.005044 2.586008 0.000000 9 H 3.499804 4.223412 2.279766 0.000000 10 H 3.385371 4.890664 4.223344 2.585976 0.000000 11 H 2.167307 4.268872 4.541992 3.866819 2.458073 12 H 1.087078 2.458074 3.866744 4.542102 4.268869 13 C 2.831566 2.703002 3.894735 4.280455 3.751205 14 C 3.157523 3.751233 4.280481 3.894642 2.702899 15 H 3.464777 2.635658 3.757032 4.500287 4.484845 16 H 3.975504 4.484925 4.500394 3.756935 2.635529 17 H 3.387214 2.505033 1.746803 2.897219 4.211532 18 H 3.844585 4.211466 2.897281 1.746802 2.505045 19 C 3.694649 4.311929 5.825677 5.825672 4.311943 20 O 3.067730 3.069311 4.898677 5.404928 4.539937 21 O 3.555268 4.539915 5.404915 4.898633 3.069272 22 H 4.756925 5.127974 6.680569 6.680527 5.127936 23 H 3.741574 4.650457 6.290351 6.290400 4.650554 11 12 13 14 15 11 H 0.000000 12 H 2.490691 0.000000 13 C 3.898128 3.427821 0.000000 14 C 3.427721 3.898080 1.383392 0.000000 15 H 4.831977 4.079494 1.081402 2.212279 0.000000 16 H 4.079392 4.831956 2.212260 1.081405 2.692444 17 H 4.922973 4.289341 2.805577 3.333697 2.340076 18 H 4.289333 4.922932 3.333500 2.805425 3.432872 19 C 3.830976 3.830960 2.244543 2.244548 3.161960 20 O 4.010784 3.222945 1.392847 2.259508 2.109932 21 O 3.222824 4.010677 2.259513 1.392856 3.257687 22 H 4.888673 4.888685 2.863376 2.863382 3.563555 23 H 3.608532 3.608460 3.089187 3.089197 4.046405 16 17 18 19 20 16 H 0.000000 17 H 3.433153 0.000000 18 H 2.339969 2.343547 0.000000 19 C 3.161937 5.004691 5.004561 0.000000 20 O 3.257656 4.025052 4.643510 1.420524 0.000000 21 O 2.109933 4.643685 4.024967 1.420530 2.288110 22 H 3.563507 5.653249 5.653081 1.104528 2.074975 23 H 4.046407 5.719444 5.719364 1.093572 2.062518 21 22 23 21 O 0.000000 22 H 2.074977 0.000000 23 H 2.062535 1.806975 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 -1.102840 1.366387 0.287017 2 6 0 -2.082775 0.778863 -0.707288 3 6 0 -2.082729 -0.778805 -0.707392 4 6 0 -1.102829 -1.366397 0.286909 5 6 0 -0.813629 -0.705775 1.466736 6 6 0 -0.813627 0.705672 1.466786 7 1 0 -0.963959 2.445328 0.238442 8 1 0 -3.087816 1.139864 -0.448894 9 1 0 -3.087769 -1.139902 -0.449136 10 1 0 -0.963951 -2.445336 0.238255 11 1 0 -0.370320 -1.245429 2.299796 12 1 0 -0.370317 1.245262 2.299888 13 6 0 0.755820 0.691698 -0.889993 14 6 0 0.755800 -0.691693 -0.889954 15 1 0 0.450574 1.346223 -1.694886 16 1 0 0.450612 -1.346221 -1.694870 17 1 0 -1.882926 1.171874 -1.713226 18 1 0 -1.882765 -1.171673 -1.713364 19 6 0 2.587411 0.000016 0.207651 20 8 0 1.797189 1.144066 -0.083187 21 8 0 1.797170 -1.144044 -0.083124 22 1 0 3.494735 -0.000011 -0.422227 23 1 0 2.855421 0.000054 1.267872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533939 0.9990643 0.9274435 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.084066485210 2.582097537806 0.542384032826 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 -2.084066485210 2.582097537806 0.542384032826 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 -2.084066485210 2.582097537806 0.542384032826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.084066485210 2.582097537806 0.542384032826 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.935875031610 1.471838142165 -1.336580616293 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.935875031610 1.471838142165 -1.336580616293 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.935875031610 1.471838142165 -1.336580616293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.935875031610 1.471838142165 -1.336580616293 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.935787552946 -1.471728056617 -1.336777130372 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.935787552946 -1.471728056617 -1.336777130372 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.935787552946 -1.471728056617 -1.336777130372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.935787552946 -1.471728056617 -1.336777130372 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.084043996801 -2.582116996709 0.542179392817 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.084043996801 -2.582116996709 0.542179392817 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.084043996801 -2.582116996709 0.542179392817 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.084043996801 -2.582116996709 0.542179392817 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.537536910300 -1.333721151483 2.771729334012 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 18 SP 3 bf 62 - 65 -1.537536910300 -1.333721151483 2.771729334012 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 19 SP 1 bf 66 - 69 -1.537536910300 -1.333721151483 2.771729334012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.537536910300 -1.333721151483 2.771729334012 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.537531683442 1.333527021887 2.771823617300 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 C6 Shell 22 SP 3 bf 77 - 80 -1.537531683442 1.333527021887 2.771823617300 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 C6 Shell 23 SP 1 bf 81 - 84 -1.537531683442 1.333527021887 2.771823617300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.537531683442 1.333527021887 2.771823617300 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.821618197642 4.620999801218 0.450590210047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.821618197642 4.620999801218 0.450590210047 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.835126740220 2.154029908450 -0.848285826875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.835126740220 2.154029908450 -0.848285826875 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.835038334368 -2.154102793239 -0.848744645008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.835038334368 -2.154102793239 -0.848744645008 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.821603019700 -4.621015995066 0.450236681503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.821603019700 -4.621015995066 0.450236681503 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.699803590991 -2.353519213190 4.345983707337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.699803590991 -2.353519213190 4.345983707337 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.699798329306 2.353203986462 4.346158086867 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 -0.699798329306 2.353203986462 4.346158086867 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.428292786853 1.307120523884 -1.681842525940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.428292786853 1.307120523884 -1.681842525940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.428292786853 1.307120523884 -1.681842525940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.428292786853 1.307120523884 -1.681842525940 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.428254983608 -1.307110768148 -1.681768956235 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 C14 Shell 42 SP 3 bf 119 - 122 1.428254983608 -1.307110768148 -1.681768956235 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 C14 Shell 43 SP 1 bf 123 - 126 1.428254983608 -1.307110768148 -1.681768956235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.428254983608 -1.307110768148 -1.681768956235 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.851461568846 2.543992295988 -3.202870121553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.851461568846 2.543992295988 -3.202870121553 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.851533615296 -2.543989432154 -3.202839827689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.851533615296 -2.543989432154 -3.202839827689 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.558214262137 2.214520471187 -3.237527285800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.558214262137 2.214520471187 -3.237527285800 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -3.557909699016 -2.214141996278 -3.237788659626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -3.557909699016 -2.214141996278 -3.237788659626 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.889498898773 0.000029499345 0.392402827682 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 C19 Shell 54 SP 3 bf 142 - 145 4.889498898773 0.000029499345 0.392402827682 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 C19 Shell 55 SP 1 bf 146 - 149 4.889498898773 0.000029499345 0.392402827682 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.889498898773 0.000029499345 0.392402827682 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396195719341 2.161971319338 -0.157200687118 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396195719341 2.161971319338 -0.157200687118 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396195719341 2.161971319338 -0.157200687118 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396195719341 2.161971319338 -0.157200687118 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.396158205414 -2.161930471538 -0.157080679459 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 O21 Shell 62 SP 3 bf 172 - 175 3.396158205414 -2.161930471538 -0.157080679459 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 O21 Shell 63 SP 1 bf 176 - 179 3.396158205414 -2.161930471538 -0.157080679459 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.396158205414 -2.161930471538 -0.157080679459 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.604091621214 -0.000021194139 -0.797893031361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.604091621214 -0.000021194139 -0.797893031361 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.395963916442 0.000102865576 2.395931789993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.395963916442 0.000102865576 2.395931789993 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1458599201 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Endo\TS\6-31G\MIN(TS-6-31G).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) = -500.490586541 A.U. after 1 cycles NFock= 1 Conv=0.41D-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 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-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. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.85D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81304 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12045 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19962 1.20299 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56383 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85799 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01313 2.01545 2.02324 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18126 2.18375 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27819 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51088 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88869 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01190 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 3 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 4 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 5 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00097 0.00038 -0.00054 0.00143 -0.00418 7 3PX -0.00007 -0.00013 -0.00018 0.00077 -0.00116 8 3PY -0.00040 -0.00013 0.00038 -0.00028 0.00133 9 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 15 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 17 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 18 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 19 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 21 3S -0.00091 -0.00031 0.00003 0.00021 0.00052 22 3PX -0.00046 -0.00011 0.00022 0.00031 -0.00031 23 3PY 0.00014 -0.00010 -0.00017 0.00004 -0.00019 24 3PZ -0.00015 -0.00009 0.00006 -0.00029 0.00052 25 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 26 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 27 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 28 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 29 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 32 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 33 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 34 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 35 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 36 3S 0.00072 -0.00063 0.00003 0.00021 -0.00052 37 3PX 0.00038 -0.00028 0.00022 0.00031 0.00031 38 3PY 0.00017 0.00004 0.00017 -0.00004 -0.00019 39 3PZ 0.00010 -0.00014 0.00006 -0.00029 -0.00052 40 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 41 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 42 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 43 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 44 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 47 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 48 2PX -0.00002 0.00005 0.00004 -0.00006 -0.00005 49 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 50 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 51 3S -0.00075 0.00072 -0.00054 0.00142 0.00418 52 3PX 0.00001 -0.00015 -0.00018 0.00077 0.00117 53 3PY -0.00032 0.00027 -0.00038 0.00027 0.00133 54 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 55 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 58 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 59 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 60 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 61 5 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 62 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 63 2PX -0.00004 0.00005 -0.00004 -0.00009 -0.00005 64 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 65 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 66 3S 0.00093 -0.00028 0.00056 0.00021 0.00042 67 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 68 3PY 0.00028 -0.00008 -0.00012 0.00018 0.00110 69 3PZ -0.00030 0.00015 -0.00013 -0.00010 0.00054 70 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 71 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 72 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 73 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 74 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 75 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 76 6 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 77 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 78 2PX 0.00006 0.00003 -0.00004 -0.00009 0.00005 79 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 80 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 81 3S -0.00096 0.00009 0.00056 0.00021 -0.00042 82 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 83 3PY 0.00029 -0.00003 0.00012 -0.00018 0.00110 84 3PZ 0.00033 0.00003 -0.00013 -0.00010 -0.00054 85 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 86 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 87 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 88 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 89 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 90 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 92 2S 0.00006 0.00002 -0.00012 -0.00010 0.00006 93 8 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 94 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 95 9 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 96 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 98 2S -0.00005 0.00005 -0.00012 -0.00011 -0.00006 99 11 H 1S -0.00003 0.00002 -0.00003 0.00005 -0.00002 100 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 101 12 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 102 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 103 13 C 1S 0.00001 0.00000 -0.00012 0.70252 -0.70189 104 2S 0.00020 0.00021 -0.00037 0.03462 -0.03559 105 2PX 0.00024 0.00010 0.00006 0.00042 -0.00032 106 2PY 0.00011 0.00011 0.00013 0.00028 0.00007 107 2PZ 0.00020 0.00010 0.00003 0.00052 -0.00061 108 3S -0.00185 -0.00097 0.00100 -0.00728 0.01890 109 3PX -0.00112 -0.00016 0.00084 0.00005 -0.00002 110 3PY -0.00055 -0.00039 -0.00051 -0.00055 -0.00447 111 3PZ -0.00102 -0.00017 0.00071 -0.00060 0.00249 112 4XX 0.00009 0.00004 0.00012 -0.00639 0.00611 113 4YY 0.00014 -0.00004 -0.00003 -0.00643 0.00589 114 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00607 115 4XY 0.00005 0.00006 -0.00004 0.00009 0.00004 116 4XZ 0.00007 0.00003 0.00017 0.00020 -0.00020 117 4YZ 0.00004 0.00006 0.00001 -0.00008 0.00001 118 14 C 1S -0.00001 0.00000 -0.00012 0.70154 0.70286 119 2S -0.00011 0.00027 -0.00037 0.03457 0.03564 120 2PX -0.00018 0.00018 0.00006 0.00042 0.00032 121 2PY 0.00006 -0.00014 -0.00013 -0.00028 0.00007 122 2PZ -0.00015 0.00017 0.00003 0.00052 0.00061 123 3S 0.00134 -0.00160 0.00100 -0.00726 -0.01891 124 3PX 0.00098 -0.00057 0.00084 0.00005 0.00002 125 3PY -0.00036 0.00057 0.00051 0.00056 -0.00447 126 3PZ 0.00088 -0.00055 0.00071 -0.00060 -0.00249 127 4XX -0.00007 0.00007 0.00012 -0.00638 -0.00611 128 4YY -0.00014 0.00002 -0.00003 -0.00642 -0.00590 129 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 130 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 131 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 132 4YZ 0.00001 -0.00007 -0.00001 0.00008 0.00001 133 15 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 134 2S -0.00005 0.00008 0.00031 0.00163 -0.00088 135 16 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 136 2S 0.00008 0.00006 0.00031 0.00163 0.00089 137 17 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 138 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 139 18 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 140 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 141 19 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 142 2S 0.00007 0.00036 0.04865 -0.00053 0.00000 143 2PX -0.00005 -0.00026 -0.00093 -0.00014 0.00000 144 2PY 0.00043 -0.00008 0.00000 0.00000 0.00006 145 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 146 3S -0.00053 -0.00272 -0.01346 0.00269 0.00000 147 3PX 0.00016 0.00080 0.00021 -0.00125 0.00000 148 3PY -0.00116 0.00023 0.00000 0.00000 0.00003 149 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 150 4XX 0.00003 0.00014 -0.00874 0.00017 0.00000 151 4YY 0.00007 0.00037 -0.00875 0.00004 0.00000 152 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 153 4XY -0.00019 0.00004 0.00000 0.00000 0.00004 154 4XZ 0.00001 0.00005 0.00006 0.00017 0.00000 155 4YZ -0.00006 0.00001 0.00000 0.00000 0.00006 156 20 O 1S 0.82424 0.55326 -0.00006 -0.00003 0.00013 157 2S 0.02134 0.01441 0.00005 0.00011 0.00031 158 2PX -0.00011 -0.00006 -0.00010 0.00010 -0.00007 159 2PY -0.00074 -0.00047 0.00000 -0.00004 -0.00003 160 2PZ -0.00026 -0.00017 -0.00005 0.00003 -0.00003 161 3S 0.01107 0.00711 0.00094 -0.00008 -0.00324 162 3PX -0.00029 -0.00012 0.00058 -0.00043 0.00052 163 3PY -0.00027 -0.00029 0.00045 0.00072 0.00023 164 3PZ -0.00021 -0.00004 0.00039 0.00015 0.00001 165 4XX -0.00683 -0.00458 -0.00014 -0.00015 0.00034 166 4YY -0.00686 -0.00465 -0.00049 -0.00001 0.00036 167 4ZZ -0.00684 -0.00453 0.00005 -0.00005 0.00033 168 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 169 4XZ -0.00002 -0.00002 -0.00017 -0.00030 0.00037 170 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 171 21 O 1S -0.55324 0.82425 -0.00006 -0.00003 -0.00013 172 2S -0.01429 0.02142 0.00005 0.00011 -0.00031 173 2PX 0.00008 -0.00010 -0.00010 0.00010 0.00007 174 2PY -0.00051 0.00071 0.00000 0.00004 -0.00003 175 2PZ 0.00018 -0.00026 -0.00005 0.00003 0.00003 176 3S -0.00755 0.01078 0.00094 -0.00008 0.00324 177 3PX 0.00022 -0.00022 0.00058 -0.00043 -0.00052 178 3PY -0.00014 0.00037 -0.00045 -0.00072 0.00023 179 3PZ 0.00018 -0.00012 0.00039 0.00015 -0.00001 180 4XX 0.00458 -0.00682 -0.00014 -0.00015 -0.00034 181 4YY 0.00459 -0.00690 -0.00049 -0.00001 -0.00036 182 4ZZ 0.00461 -0.00678 0.00005 -0.00005 -0.00033 183 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 184 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 185 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 186 22 H 1S 0.00003 0.00013 -0.00010 -0.00021 0.00000 187 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 188 23 H 1S 0.00003 0.00017 -0.00017 -0.00001 0.00000 189 2S 0.00003 0.00013 0.00248 0.00023 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.10494 0.13873 -0.62460 0.75214 -0.01371 2 2S 0.00511 0.00698 -0.03271 0.03784 -0.00088 3 2PX 0.00010 -0.00002 -0.00014 0.00005 0.00002 4 2PY 0.00007 -0.00006 0.00051 -0.00017 0.00007 5 2PZ 0.00007 -0.00009 0.00020 -0.00012 -0.00022 6 3S 0.00062 0.00024 0.02169 -0.01483 0.00248 7 3PX -0.00118 -0.00128 -0.00033 0.00006 0.00029 8 3PY -0.00040 -0.00038 -0.00674 0.00179 -0.00054 9 3PZ -0.00131 -0.00139 0.00025 0.00029 0.00130 10 4XX -0.00117 -0.00141 0.00530 -0.00687 0.00008 11 4YY -0.00099 -0.00131 0.00515 -0.00662 0.00013 12 4ZZ -0.00114 -0.00134 0.00522 -0.00666 -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 C 1S 0.69242 0.69024 0.12901 -0.11718 0.00025 17 2S 0.03472 0.03529 0.00718 -0.00617 -0.00017 18 2PX 0.00008 0.00014 -0.00013 -0.00005 0.00002 19 2PY 0.00002 -0.00006 0.00008 -0.00002 0.00004 20 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 21 3S -0.00976 -0.01802 -0.01244 0.00570 0.00051 22 3PX -0.00048 -0.00111 -0.00242 0.00129 0.00003 23 3PY -0.00104 0.00254 0.00163 0.00043 0.00004 24 3PZ -0.00032 -0.00046 -0.00303 0.00127 0.00041 25 4XX -0.00629 -0.00599 -0.00104 0.00090 -0.00004 26 4YY -0.00660 -0.00592 -0.00095 0.00095 -0.00005 27 4ZZ -0.00629 -0.00602 -0.00096 0.00084 -0.00004 28 4XY -0.00006 0.00001 0.00013 -0.00014 0.00001 29 4XZ -0.00008 -0.00010 0.00004 -0.00007 0.00006 30 4YZ -0.00004 0.00000 0.00012 -0.00012 0.00001 31 3 C 1S 0.69581 -0.68671 -0.14786 -0.09313 0.00025 32 2S 0.03489 -0.03511 -0.00816 -0.00483 -0.00017 33 2PX 0.00009 -0.00014 0.00012 -0.00007 0.00002 34 2PY -0.00002 -0.00006 0.00008 0.00000 -0.00004 35 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 36 3S -0.00984 0.01797 0.01325 0.00343 0.00051 37 3PX -0.00048 0.00111 0.00261 0.00084 0.00003 38 3PY 0.00103 0.00254 0.00152 -0.00071 -0.00004 39 3PZ -0.00032 0.00046 0.00320 0.00071 0.00041 40 4XX -0.00632 0.00596 0.00118 0.00071 -0.00004 41 4YY -0.00663 0.00589 0.00110 0.00077 -0.00005 42 4ZZ -0.00632 0.00599 0.00109 0.00066 -0.00004 43 4XY 0.00006 0.00001 0.00016 0.00011 -0.00001 44 4XZ -0.00008 0.00010 -0.00005 -0.00007 0.00006 45 4YZ 0.00004 0.00000 0.00014 0.00010 -0.00001 46 4 C 1S 0.10586 -0.13868 0.74702 0.63057 -0.01372 47 2S 0.00516 -0.00698 0.03885 0.03150 -0.00088 48 2PX 0.00010 0.00003 0.00015 0.00003 0.00002 49 2PY -0.00007 -0.00006 0.00053 0.00008 -0.00007 50 2PZ 0.00007 0.00009 -0.00022 -0.00008 -0.00022 51 3S 0.00062 -0.00023 -0.02396 -0.01079 0.00248 52 3PX -0.00119 0.00127 0.00034 0.00000 0.00029 53 3PY 0.00040 -0.00038 -0.00695 -0.00058 0.00054 54 3PZ -0.00132 0.00139 -0.00020 0.00033 0.00130 55 4XX -0.00118 0.00140 -0.00643 -0.00583 0.00008 56 4YY -0.00100 0.00131 -0.00623 -0.00561 0.00013 57 4ZZ -0.00115 0.00134 -0.00631 -0.00564 -0.00004 58 4XY 0.00003 -0.00001 -0.00004 -0.00003 0.00000 59 4XZ -0.00006 0.00009 0.00002 0.00013 -0.00003 60 4YZ 0.00007 -0.00007 0.00002 0.00008 -0.00003 61 5 C 1S 0.00171 -0.00236 0.01411 0.01219 0.70209 62 2S -0.00016 0.00012 0.00041 0.00030 0.03491 63 2PX 0.00008 -0.00004 0.00012 0.00007 0.00014 64 2PY -0.00005 -0.00007 0.00013 0.00008 -0.00011 65 2PZ 0.00013 -0.00012 -0.00002 0.00014 -0.00024 66 3S 0.00109 -0.00155 0.00961 0.00225 -0.00784 67 3PX -0.00017 0.00023 -0.00203 -0.00024 -0.00012 68 3PY -0.00018 0.00036 0.00021 -0.00051 0.00068 69 3PZ -0.00066 0.00121 -0.00517 -0.00093 0.00108 70 4XX -0.00012 0.00009 -0.00016 -0.00019 -0.00670 71 4YY -0.00005 0.00011 -0.00026 -0.00017 -0.00675 72 4ZZ -0.00008 0.00007 -0.00021 -0.00022 -0.00659 73 4XY -0.00003 0.00005 -0.00005 -0.00002 -0.00002 74 4XZ 0.00004 -0.00002 -0.00002 -0.00003 0.00010 75 4YZ 0.00004 0.00002 -0.00011 -0.00015 -0.00001 76 6 C 1S 0.00170 0.00236 -0.01175 0.01449 0.70149 77 2S -0.00016 -0.00012 -0.00035 0.00037 0.03488 78 2PX 0.00008 0.00004 -0.00011 0.00009 0.00014 79 2PY 0.00005 -0.00007 0.00011 -0.00010 0.00011 80 2PZ 0.00013 0.00012 0.00004 0.00013 -0.00024 81 3S 0.00108 0.00156 -0.00907 0.00390 -0.00782 82 3PX -0.00017 -0.00023 0.00196 -0.00060 -0.00012 83 3PY 0.00018 0.00036 0.00030 0.00047 -0.00068 84 3PZ -0.00065 -0.00122 0.00492 -0.00183 0.00108 85 4XX -0.00012 -0.00009 0.00012 -0.00022 -0.00670 86 4YY -0.00005 -0.00011 0.00023 -0.00022 -0.00674 87 4ZZ -0.00008 -0.00007 0.00017 -0.00025 -0.00658 88 4XY 0.00003 0.00006 -0.00004 0.00002 0.00002 89 4XZ 0.00004 0.00002 0.00002 -0.00003 0.00010 90 4YZ -0.00004 0.00001 -0.00008 0.00017 0.00001 91 7 H 1S -0.00011 -0.00008 0.00016 -0.00011 -0.00003 92 2S 0.00042 0.00025 -0.00011 0.00167 0.00004 93 8 H 1S -0.00012 0.00015 0.00040 -0.00014 -0.00005 94 2S 0.00181 0.00186 0.00028 -0.00019 -0.00015 95 9 H 1S -0.00012 -0.00015 -0.00042 -0.00007 -0.00005 96 2S 0.00182 -0.00185 -0.00031 -0.00014 -0.00015 97 10 H 1S -0.00011 0.00008 -0.00018 -0.00008 -0.00003 98 2S 0.00042 -0.00025 0.00041 0.00163 0.00004 99 11 H 1S -0.00001 0.00001 0.00005 -0.00009 -0.00030 100 2S 0.00027 -0.00028 0.00099 0.00015 0.00137 101 12 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 102 2S 0.00027 0.00029 -0.00094 0.00032 0.00137 103 13 C 1S 0.00001 -0.00002 0.00019 -0.00013 0.00001 104 2S -0.00010 -0.00020 0.00127 -0.00067 -0.00027 105 2PX 0.00011 0.00009 -0.00015 0.00010 0.00007 106 2PY -0.00003 -0.00006 0.00009 0.00004 0.00017 107 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 108 3S 0.00044 0.00068 -0.00950 0.00331 0.00076 109 3PX -0.00068 -0.00175 0.00015 -0.00038 0.00033 110 3PY 0.00016 0.00022 0.00205 0.00043 -0.00043 111 3PZ -0.00043 -0.00129 -0.00388 0.00116 0.00097 112 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 113 4YY -0.00007 -0.00013 0.00024 -0.00017 -0.00014 114 4ZZ -0.00012 -0.00011 0.00020 -0.00013 -0.00016 115 4XY -0.00004 0.00003 -0.00004 -0.00006 0.00003 116 4XZ -0.00006 -0.00007 -0.00001 -0.00006 0.00006 117 4YZ -0.00005 -0.00004 0.00002 0.00007 0.00006 118 14 C 1S 0.00001 0.00002 -0.00021 -0.00009 0.00001 119 2S -0.00010 0.00020 -0.00137 -0.00043 -0.00027 120 2PX 0.00011 -0.00009 0.00016 0.00007 0.00007 121 2PY 0.00003 -0.00006 0.00008 -0.00006 -0.00017 122 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 123 3S 0.00045 -0.00068 0.00993 0.00158 0.00076 124 3PX -0.00069 0.00175 -0.00021 -0.00035 0.00033 125 3PY -0.00016 0.00022 0.00194 -0.00078 0.00043 126 3PZ -0.00043 0.00128 0.00403 0.00046 0.00097 127 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 128 4YY -0.00007 0.00013 -0.00027 -0.00012 -0.00014 129 4ZZ -0.00012 0.00011 -0.00022 -0.00009 -0.00016 130 4XY 0.00004 0.00003 -0.00003 0.00006 -0.00003 131 4XZ -0.00006 0.00007 -0.00001 -0.00006 0.00006 132 4YZ 0.00005 -0.00004 0.00001 -0.00008 -0.00006 133 15 H 1S -0.00006 -0.00024 0.00013 -0.00014 0.00007 134 2S -0.00056 -0.00085 -0.00060 -0.00017 0.00049 135 16 H 1S -0.00006 0.00024 -0.00015 -0.00011 0.00007 136 2S -0.00057 0.00085 0.00056 -0.00027 0.00049 137 17 H 1S -0.00009 0.00026 0.00025 -0.00009 0.00001 138 2S 0.00192 0.00211 0.00013 -0.00032 0.00023 139 18 H 1S -0.00009 -0.00026 -0.00026 -0.00004 0.00001 140 2S 0.00193 -0.00210 -0.00019 -0.00030 0.00023 141 19 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 142 2S -0.00007 0.00000 0.00001 0.00007 0.00000 143 2PX 0.00001 0.00000 -0.00001 -0.00009 0.00003 144 2PY 0.00000 -0.00002 -0.00007 0.00001 0.00000 145 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 146 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 147 3PX -0.00007 0.00000 0.00001 0.00014 -0.00051 148 3PY 0.00000 0.00010 0.00034 -0.00003 0.00000 149 3PZ -0.00023 0.00000 -0.00004 -0.00046 0.00033 150 4XX -0.00001 0.00000 0.00001 0.00006 -0.00002 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 152 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 153 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00004 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 O 1S -0.00003 -0.00005 -0.00010 0.00007 0.00004 157 2S -0.00013 -0.00022 -0.00052 0.00031 0.00025 158 2PX 0.00001 0.00001 0.00006 -0.00003 0.00003 159 2PY 0.00000 0.00000 0.00001 -0.00002 -0.00003 160 2PZ 0.00000 0.00001 0.00000 -0.00004 -0.00003 161 3S 0.00063 0.00137 0.00348 -0.00180 -0.00144 162 3PX -0.00021 -0.00035 -0.00144 0.00060 0.00017 163 3PY -0.00010 -0.00014 -0.00050 0.00022 0.00052 164 3PZ -0.00012 -0.00028 -0.00044 0.00036 0.00010 165 4XX -0.00005 -0.00010 -0.00010 0.00012 0.00010 166 4YY -0.00008 -0.00015 -0.00030 0.00016 0.00000 167 4ZZ -0.00007 -0.00012 -0.00033 0.00023 0.00014 168 4XY 0.00004 0.00004 0.00007 -0.00002 -0.00003 169 4XZ 0.00003 0.00003 0.00004 -0.00003 -0.00003 170 4YZ 0.00002 0.00003 0.00002 0.00001 0.00000 171 21 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 172 2S -0.00013 0.00022 0.00057 0.00022 0.00025 173 2PX 0.00001 -0.00001 -0.00006 -0.00002 0.00003 174 2PY 0.00000 0.00000 0.00002 0.00002 0.00003 175 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 176 3S 0.00064 -0.00137 -0.00375 -0.00116 -0.00144 177 3PX -0.00021 0.00035 0.00152 0.00034 0.00017 178 3PY 0.00011 -0.00014 -0.00053 -0.00013 -0.00052 179 3PZ -0.00013 0.00028 0.00050 0.00028 0.00010 180 4XX -0.00005 0.00010 0.00012 0.00010 0.00010 181 4YY -0.00008 0.00015 0.00033 0.00011 0.00000 182 4ZZ -0.00007 0.00012 0.00036 0.00017 0.00014 183 4XY -0.00004 0.00004 0.00008 0.00001 0.00003 184 4XZ 0.00003 -0.00003 -0.00005 -0.00002 -0.00003 185 4YZ -0.00002 0.00003 0.00002 -0.00001 0.00000 186 22 H 1S -0.00003 0.00000 -0.00001 -0.00006 0.00002 187 2S -0.00007 0.00000 -0.00002 -0.00017 0.00030 188 23 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 189 2S 0.00010 0.00000 0.00002 0.00027 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 1 1 C 1S -0.01339 -0.00220 0.00284 -0.09083 0.01508 2 2S -0.00064 0.00217 -0.00019 0.16945 -0.02979 3 2PX 0.00005 0.00174 -0.00174 -0.01464 0.01409 4 2PY 0.00005 -0.00066 -0.00046 -0.04658 0.00964 5 2PZ -0.00010 -0.00015 0.00041 0.01668 -0.01498 6 3S 0.00373 0.00810 -0.02416 0.13002 -0.01717 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 0.00113 -0.00202 -0.00117 -0.00367 -0.00732 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 C 1S 0.00018 -0.00040 0.00005 -0.08489 0.01846 17 2S -0.00018 0.00221 -0.00292 0.15996 -0.03377 18 2PX -0.00002 0.00109 -0.00093 0.02348 0.00350 19 2PY -0.00003 -0.00046 -0.00039 -0.01948 0.00479 20 2PZ -0.00008 0.00003 0.00028 0.02743 -0.00889 21 3S 0.00038 -0.00405 0.01573 0.11480 -0.03570 22 3PX -0.00003 -0.00390 0.00929 0.00065 -0.00035 23 3PY -0.00019 0.00020 -0.00659 -0.00433 -0.00036 24 3PZ 0.00036 -0.00046 0.00061 0.00303 -0.00252 25 4XX -0.00003 0.00020 -0.00022 -0.00109 0.00101 26 4YY -0.00004 0.00035 -0.00009 0.00166 -0.00025 27 4ZZ -0.00003 0.00026 -0.00026 -0.00009 0.00003 28 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 29 4XZ 0.00004 -0.00011 0.00020 0.00254 -0.00072 30 4YZ -0.00005 0.00007 -0.00013 0.00008 0.00002 31 3 C 1S -0.00018 -0.00040 -0.00005 -0.08489 0.01846 32 2S 0.00018 0.00221 0.00292 0.15996 -0.03376 33 2PX 0.00002 0.00109 0.00093 0.02348 0.00351 34 2PY -0.00003 0.00046 -0.00039 0.01948 -0.00479 35 2PZ 0.00008 0.00003 -0.00028 0.02743 -0.00888 36 3S -0.00038 -0.00405 -0.01573 0.11480 -0.03570 37 3PX 0.00003 -0.00390 -0.00929 0.00065 -0.00035 38 3PY -0.00019 -0.00020 -0.00659 0.00433 0.00036 39 3PZ -0.00036 -0.00046 -0.00061 0.00303 -0.00252 40 4XX 0.00003 0.00020 0.00022 -0.00109 0.00101 41 4YY 0.00004 0.00035 0.00009 0.00166 -0.00025 42 4ZZ 0.00003 0.00026 0.00026 -0.00009 0.00003 43 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 44 4XZ -0.00004 -0.00011 -0.00020 0.00254 -0.00072 45 4YZ -0.00005 -0.00007 -0.00013 -0.00008 -0.00002 46 4 C 1S 0.01338 -0.00220 -0.00284 -0.09083 0.01507 47 2S 0.00064 0.00217 0.00019 0.16945 -0.02977 48 2PX -0.00005 0.00174 0.00174 -0.01464 0.01409 49 2PY 0.00005 0.00066 -0.00046 0.04658 -0.00964 50 2PZ 0.00010 -0.00015 -0.00041 0.01668 -0.01499 51 3S -0.00373 0.00810 0.02416 0.13003 -0.01715 52 3PX -0.00002 0.00079 0.00466 -0.00259 0.00143 53 3PY -0.00115 0.00311 0.01141 0.01294 0.00027 54 3PZ -0.00113 -0.00202 0.00117 -0.00367 -0.00733 55 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 56 4YY -0.00002 -0.00037 -0.00083 0.00085 -0.00037 57 4ZZ 0.00013 -0.00034 -0.00064 -0.00009 -0.00054 58 4XY 0.00005 0.00009 0.00020 -0.00234 0.00106 59 4XZ 0.00006 0.00003 0.00010 0.00570 -0.00205 60 4YZ 0.00007 -0.00001 0.00014 0.00227 -0.00148 61 5 C 1S -0.70178 -0.00162 -0.00106 -0.09184 0.02764 62 2S -0.03561 0.00206 0.00129 0.17564 -0.05300 63 2PX -0.00008 0.00094 0.00080 -0.01145 0.00581 64 2PY -0.00029 0.00019 -0.00087 0.02828 -0.01095 65 2PZ 0.00030 -0.00123 -0.00064 -0.05056 0.00536 66 3S 0.01693 0.00147 -0.00885 0.10903 -0.03559 67 3PX -0.00026 0.00115 0.00281 0.00083 0.00033 68 3PY 0.00339 0.00003 0.00000 0.00133 -0.00319 69 3PZ -0.00281 0.00032 0.00615 -0.00076 0.00016 70 4XX 0.00645 0.00009 0.00023 -0.00844 0.00268 71 4YY 0.00606 -0.00009 -0.00037 0.00290 -0.00093 72 4ZZ 0.00631 -0.00015 -0.00023 0.00103 0.00080 73 4XY 0.00004 0.00003 0.00002 -0.00046 0.00030 74 4XZ -0.00013 -0.00023 -0.00022 0.00449 -0.00189 75 4YZ -0.00013 0.00005 0.00009 0.00012 0.00017 76 6 C 1S 0.70238 -0.00162 0.00106 -0.09183 0.02765 77 2S 0.03564 0.00206 -0.00129 0.17564 -0.05301 78 2PX 0.00008 0.00094 -0.00080 -0.01145 0.00581 79 2PY -0.00029 -0.00019 -0.00087 -0.02827 0.01094 80 2PZ -0.00030 -0.00123 0.00064 -0.05056 0.00537 81 3S -0.01694 0.00147 0.00885 0.10903 -0.03559 82 3PX 0.00026 0.00115 -0.00281 0.00083 0.00033 83 3PY 0.00339 -0.00004 0.00000 -0.00133 0.00318 84 3PZ 0.00281 0.00032 -0.00615 -0.00076 0.00016 85 4XX -0.00646 0.00009 -0.00023 -0.00844 0.00268 86 4YY -0.00607 -0.00009 0.00037 0.00290 -0.00093 87 4ZZ -0.00631 -0.00015 0.00023 0.00103 0.00080 88 4XY 0.00004 -0.00003 0.00002 0.00046 -0.00030 89 4XZ 0.00013 -0.00023 0.00022 0.00449 -0.00189 90 4YZ -0.00013 -0.00005 0.00009 -0.00012 -0.00017 91 7 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 92 2S 0.00002 0.00152 -0.00347 0.00571 -0.00021 93 8 H 1S -0.00006 0.00003 0.00006 0.04104 -0.01213 94 2S -0.00009 -0.00141 0.00301 0.00393 -0.00229 95 9 H 1S 0.00006 0.00003 -0.00006 0.04104 -0.01213 96 2S 0.00009 -0.00141 -0.00301 0.00393 -0.00229 97 10 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 98 2S -0.00002 0.00152 0.00347 0.00571 -0.00021 99 11 H 1S 0.00023 0.00030 0.00023 0.03509 -0.01342 100 2S -0.00081 0.00016 -0.00072 0.00135 -0.00330 101 12 H 1S -0.00023 0.00030 -0.00023 0.03509 -0.01342 102 2S 0.00081 0.00016 0.00072 0.00135 -0.00330 103 13 C 1S -0.00004 -0.05690 0.04430 -0.02681 -0.12477 104 2S -0.00045 0.10584 -0.08759 0.05410 0.25048 105 2PX 0.00004 0.06058 -0.06092 -0.01601 0.01406 106 2PY -0.00002 -0.00989 -0.04421 -0.01434 -0.07148 107 2PZ -0.00021 0.04381 -0.04509 0.00181 -0.00957 108 3S 0.00396 0.03633 0.01199 0.03269 0.17748 109 3PX 0.00118 -0.00348 0.02172 -0.00391 -0.00558 110 3PY -0.00190 0.00076 -0.01849 -0.00248 -0.00957 111 3PZ 0.00246 -0.00645 0.03019 -0.00113 -0.00913 112 4XX -0.00010 0.00423 -0.00654 -0.00158 -0.01042 113 4YY -0.00008 -0.00144 0.00863 0.00141 0.00622 114 4ZZ -0.00014 -0.00125 -0.00163 -0.00085 -0.00708 115 4XY 0.00005 0.00187 -0.00594 -0.00004 -0.00010 116 4XZ 0.00010 0.01133 -0.01154 -0.00049 0.00503 117 4YZ -0.00003 0.00107 -0.00373 -0.00095 -0.00227 118 14 C 1S 0.00004 -0.05690 -0.04430 -0.02681 -0.12476 119 2S 0.00045 0.10584 0.08760 0.05410 0.25047 120 2PX -0.00004 0.06058 0.06093 -0.01601 0.01406 121 2PY -0.00002 0.00989 -0.04421 0.01434 0.07148 122 2PZ 0.00021 0.04381 0.04509 0.00181 -0.00958 123 3S -0.00396 0.03634 -0.01199 0.03269 0.17748 124 3PX -0.00118 -0.00348 -0.02172 -0.00391 -0.00558 125 3PY -0.00190 -0.00075 -0.01849 0.00248 0.00957 126 3PZ -0.00246 -0.00644 -0.03019 -0.00113 -0.00913 127 4XX 0.00010 0.00423 0.00654 -0.00158 -0.01042 128 4YY 0.00008 -0.00144 -0.00863 0.00141 0.00622 129 4ZZ 0.00014 -0.00125 0.00163 -0.00085 -0.00708 130 4XY 0.00005 -0.00187 -0.00594 0.00004 0.00010 131 4XZ -0.00010 0.01133 0.01154 -0.00049 0.00503 132 4YZ -0.00003 -0.00107 -0.00373 0.00095 0.00227 133 15 H 1S 0.00014 0.01240 -0.01389 0.01617 0.06953 134 2S 0.00108 -0.00543 0.01045 0.00405 0.01114 135 16 H 1S -0.00014 0.01240 0.01389 0.01617 0.06953 136 2S -0.00108 -0.00543 -0.01045 0.00405 0.01114 137 17 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 138 2S 0.00024 0.00037 -0.00023 0.00578 0.00201 139 18 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 140 2S -0.00023 0.00037 0.00023 0.00578 0.00201 141 19 C 1S 0.00000 -0.08378 0.00000 0.01970 0.11339 142 2S 0.00000 0.16131 0.00000 -0.04075 -0.23762 143 2PX 0.00000 -0.07988 0.00000 0.00552 -0.00194 144 2PY 0.00001 0.00000 -0.12924 0.00000 0.00000 145 2PZ 0.00000 -0.03332 0.00000 0.00182 -0.01807 146 3S 0.00000 0.02817 0.00000 -0.02453 -0.16899 147 3PX 0.00000 0.01394 0.00000 -0.00166 -0.01304 148 3PY -0.00014 0.00000 -0.00704 0.00000 0.00000 149 3PZ 0.00000 0.00248 0.00000 0.00090 -0.00530 150 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 151 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 152 4ZZ 0.00000 -0.00722 0.00000 0.00095 0.00332 153 4XY 0.00001 0.00000 0.02357 0.00000 0.00000 154 4XZ 0.00000 0.00742 0.00000 -0.00020 0.00307 155 4YZ -0.00003 0.00000 0.00928 0.00000 0.00000 156 20 O 1S 0.00001 -0.13070 0.15224 0.00875 0.01667 157 2S 0.00011 0.28293 -0.33388 -0.02045 -0.03953 158 2PX 0.00005 -0.01175 0.01917 -0.02293 -0.13340 159 2PY 0.00003 -0.08698 0.06064 0.00894 0.03455 160 2PZ -0.00005 -0.02445 0.03105 -0.00870 -0.08497 161 3S -0.00135 0.28637 -0.35991 -0.02062 -0.04326 162 3PX 0.00044 -0.00341 0.01863 -0.01058 -0.06054 163 3PY 0.00022 -0.05252 0.03653 0.00389 0.01469 164 3PZ 0.00039 -0.01120 0.02087 -0.00436 -0.03987 165 4XX -0.00007 -0.00064 -0.00054 0.00086 0.00156 166 4YY -0.00001 0.00724 0.00070 -0.00121 -0.00572 167 4ZZ -0.00001 -0.00547 0.00450 0.00058 0.00332 168 4XY -0.00003 -0.00207 -0.00030 0.00232 0.01288 169 4XZ -0.00001 0.00670 -0.00750 0.00055 0.00489 170 4YZ -0.00004 0.00203 -0.00255 0.00086 0.00752 171 21 O 1S -0.00001 -0.13069 -0.15225 0.00875 0.01667 172 2S -0.00011 0.28291 0.33390 -0.02046 -0.03953 173 2PX -0.00005 -0.01175 -0.01917 -0.02293 -0.13340 174 2PY 0.00003 0.08697 0.06064 -0.00894 -0.03455 175 2PZ 0.00005 -0.02445 -0.03105 -0.00870 -0.08496 176 3S 0.00135 0.28635 0.35992 -0.02062 -0.04326 177 3PX -0.00044 -0.00341 -0.01863 -0.01058 -0.06053 178 3PY 0.00022 0.05251 0.03654 -0.00389 -0.01469 179 3PZ -0.00039 -0.01120 -0.02087 -0.00436 -0.03987 180 4XX 0.00007 -0.00064 0.00054 0.00086 0.00156 181 4YY 0.00001 0.00724 -0.00070 -0.00121 -0.00572 182 4ZZ 0.00001 -0.00547 -0.00450 0.00058 0.00332 183 4XY -0.00003 0.00207 -0.00030 -0.00232 -0.01287 184 4XZ 0.00001 0.00670 0.00750 0.00055 0.00489 185 4YZ -0.00004 -0.00203 -0.00255 -0.00086 -0.00752 186 22 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06750 187 2S 0.00000 -0.00134 0.00000 -0.00092 -0.01200 188 23 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07837 189 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 1 1 C 1S 0.01111 0.12383 -0.00143 -0.02136 -0.01670 2 2S -0.02088 -0.24000 0.00195 0.04436 0.03378 3 2PX -0.05209 0.01856 0.00996 0.01736 0.08374 4 2PY 0.01250 0.00644 -0.00241 -0.00629 -0.00171 5 2PZ -0.09373 -0.01781 -0.00585 0.08359 0.12430 6 3S -0.02239 -0.20502 0.00935 0.04134 0.03938 7 3PX -0.00829 0.00453 0.00047 0.00297 0.02182 8 3PY 0.00893 0.00113 -0.00471 0.00029 -0.00144 9 3PZ -0.01618 0.00331 -0.00342 0.02813 0.02695 10 4XX 0.00488 0.00730 -0.00114 -0.00467 -0.00498 11 4YY -0.00068 0.00066 0.00007 0.00061 0.00077 12 4ZZ -0.00140 0.00084 -0.00008 0.00134 0.00141 13 4XY 0.00412 -0.00285 -0.00111 -0.00090 -0.00273 14 4XZ 0.00257 -0.00642 -0.00095 0.00057 -0.00398 15 4YZ 0.00795 0.00210 0.00051 -0.00333 -0.00518 16 2 C 1S -0.11054 0.06889 0.01226 0.03300 0.09316 17 2S 0.21312 -0.13379 -0.02383 -0.06811 -0.18838 18 2PX -0.01340 -0.02894 0.01597 0.00111 0.01619 19 2PY -0.03718 -0.06702 0.00485 -0.03372 -0.09452 20 2PZ -0.01863 -0.03268 -0.00232 0.01846 0.01669 21 3S 0.18637 -0.10959 -0.02841 -0.05806 -0.18524 22 3PX -0.00303 -0.00106 0.00732 0.00233 0.00801 23 3PY -0.00610 -0.01619 -0.00043 -0.01279 -0.03926 24 3PZ -0.00681 -0.00447 -0.00204 0.00836 0.01287 25 4XX -0.00239 -0.00240 0.00072 -0.00101 -0.00229 26 4YY 0.00372 0.00769 -0.00059 0.00371 0.01034 27 4ZZ -0.00301 -0.00347 0.00014 -0.00022 -0.00214 28 4XY -0.00093 -0.00241 0.00011 0.00031 0.00186 29 4XZ -0.00305 -0.00336 0.00019 0.00214 0.00334 30 4YZ -0.00125 -0.00256 0.00009 0.00180 0.00216 31 3 C 1S -0.11055 -0.06889 0.01225 -0.03299 -0.09316 32 2S 0.21312 0.13378 -0.02382 0.06810 0.18839 33 2PX -0.01340 0.02895 0.01597 -0.00110 -0.01619 34 2PY 0.03717 -0.06702 -0.00486 -0.03372 -0.09451 35 2PZ -0.01862 0.03267 -0.00232 -0.01846 -0.01670 36 3S 0.18638 0.10958 -0.02840 0.05805 0.18525 37 3PX -0.00303 0.00106 0.00733 -0.00233 -0.00801 38 3PY 0.00610 -0.01619 0.00043 -0.01280 -0.03925 39 3PZ -0.00680 0.00447 -0.00204 -0.00836 -0.01288 40 4XX -0.00239 0.00240 0.00072 0.00101 0.00229 41 4YY 0.00371 -0.00769 -0.00059 -0.00371 -0.01034 42 4ZZ -0.00301 0.00347 0.00014 0.00022 0.00214 43 4XY 0.00093 -0.00241 -0.00011 0.00031 0.00187 44 4XZ -0.00305 0.00336 0.00019 -0.00214 -0.00334 45 4YZ 0.00125 -0.00256 -0.00009 0.00180 0.00215 46 4 C 1S 0.01111 -0.12384 -0.00142 0.02135 0.01670 47 2S -0.02087 0.24001 0.00194 -0.04435 -0.03379 48 2PX -0.05209 -0.01855 0.00996 -0.01735 -0.08374 49 2PY -0.01250 0.00644 0.00241 -0.00629 -0.00169 50 2PZ -0.09373 0.01781 -0.00586 -0.08360 -0.12430 51 3S -0.02238 0.20502 0.00934 -0.04132 -0.03939 52 3PX -0.00829 -0.00453 0.00047 -0.00297 -0.02182 53 3PY -0.00893 0.00113 0.00471 0.00029 -0.00144 54 3PZ -0.01618 -0.00331 -0.00342 -0.02813 -0.02695 55 4XX 0.00488 -0.00730 -0.00114 0.00467 0.00498 56 4YY -0.00068 -0.00066 0.00007 -0.00061 -0.00077 57 4ZZ -0.00140 -0.00084 -0.00008 -0.00135 -0.00141 58 4XY -0.00412 -0.00285 0.00111 -0.00090 -0.00273 59 4XZ 0.00257 0.00642 -0.00095 -0.00057 0.00398 60 4YZ -0.00795 0.00210 -0.00051 -0.00333 -0.00518 61 5 C 1S 0.10624 -0.06310 0.00400 0.04829 0.06566 62 2S -0.20695 0.12603 -0.00653 -0.09813 -0.13443 63 2PX -0.01158 -0.01280 0.00191 0.00083 -0.01189 64 2PY -0.05074 -0.07622 -0.00059 0.06190 0.08483 65 2PZ 0.00457 -0.05688 -0.00505 0.01320 0.01745 66 3S -0.14962 0.07285 -0.00993 -0.07453 -0.09846 67 3PX -0.00587 0.00393 0.00029 -0.00548 -0.00892 68 3PY -0.00539 -0.02419 -0.00029 0.01610 0.03218 69 3PZ -0.00675 0.00813 0.00102 -0.01105 -0.01450 70 4XX 0.00960 -0.00421 0.00026 0.00309 0.00408 71 4YY -0.00497 -0.00622 0.00001 0.00451 0.00600 72 4ZZ 0.00307 0.00540 0.00065 -0.00166 -0.00266 73 4XY 0.00112 0.00055 0.00029 0.00065 0.00208 74 4XZ -0.00307 0.00449 -0.00056 -0.00306 -0.00271 75 4YZ 0.00148 0.00491 -0.00012 -0.00013 -0.00035 76 6 C 1S 0.10624 0.06309 0.00400 -0.04829 -0.06567 77 2S -0.20695 -0.12602 -0.00652 0.09812 0.13444 78 2PX -0.01158 0.01280 0.00191 -0.00084 0.01189 79 2PY 0.05074 -0.07623 0.00060 0.06191 0.08482 80 2PZ 0.00458 0.05687 -0.00505 -0.01321 -0.01744 81 3S -0.14962 -0.07284 -0.00992 0.07452 0.09847 82 3PX -0.00587 -0.00393 0.00029 0.00548 0.00893 83 3PY 0.00539 -0.02419 0.00029 0.01610 0.03218 84 3PZ -0.00675 -0.00813 0.00103 0.01105 0.01450 85 4XX 0.00960 0.00421 0.00026 -0.00309 -0.00408 86 4YY -0.00497 0.00622 0.00001 -0.00451 -0.00600 87 4ZZ 0.00307 -0.00540 0.00065 0.00166 0.00266 88 4XY -0.00112 0.00055 -0.00029 0.00065 0.00208 89 4XZ -0.00307 -0.00449 -0.00056 0.00306 0.00271 90 4YZ -0.00148 0.00491 0.00012 -0.00013 -0.00035 91 7 H 1S -0.00368 -0.07761 0.00070 0.01216 0.01483 92 2S -0.00328 -0.01834 -0.00130 0.00152 0.00673 93 8 H 1S 0.06861 -0.04510 -0.01416 -0.02855 -0.08881 94 2S 0.01635 -0.00859 -0.00340 -0.01096 -0.03296 95 9 H 1S 0.06861 0.04510 -0.01416 0.02855 0.08881 96 2S 0.01635 0.00859 -0.00340 0.01096 0.03296 97 10 H 1S -0.00368 0.07762 0.00070 -0.01215 -0.01484 98 2S -0.00328 0.01834 -0.00130 -0.00151 -0.00673 99 11 H 1S -0.06029 0.03698 -0.00391 -0.04612 -0.06535 100 2S -0.01166 0.00209 -0.00250 -0.01538 -0.02004 101 12 H 1S -0.06029 -0.03698 -0.00390 0.04611 0.06535 102 2S -0.01166 -0.00208 -0.00250 0.01538 0.02004 103 13 C 1S 0.00173 0.01292 -0.06743 0.08900 -0.04423 104 2S -0.00363 -0.02432 0.13625 -0.18392 0.08971 105 2PX -0.00412 0.01291 -0.08225 -0.01909 0.01217 106 2PY 0.00113 -0.01631 -0.14876 -0.12304 0.06071 107 2PZ -0.00958 -0.00039 -0.09433 0.01957 0.00112 108 3S -0.00389 -0.03256 0.12087 -0.17276 0.10035 109 3PX -0.00272 0.00415 -0.02112 0.01072 0.00595 110 3PY -0.00055 0.00231 -0.02743 -0.02812 0.01107 111 3PZ -0.00227 -0.00541 -0.02662 0.01790 0.00357 112 4XX 0.00085 0.00050 -0.01165 0.00359 -0.00220 113 4YY -0.00005 0.00106 0.00676 0.00673 -0.00334 114 4ZZ -0.00072 0.00001 -0.00618 -0.00038 0.00093 115 4XY -0.00031 0.00114 -0.00834 -0.00292 0.00201 116 4XZ 0.00024 0.00031 -0.00654 -0.00770 0.00376 117 4YZ -0.00009 0.00037 -0.00738 0.00401 -0.00077 118 14 C 1S 0.00173 -0.01291 -0.06744 -0.08899 0.04423 119 2S -0.00363 0.02430 0.13627 0.18391 -0.08971 120 2PX -0.00413 -0.01292 -0.08224 0.01910 -0.01217 121 2PY -0.00113 -0.01632 0.14874 -0.12305 0.06070 122 2PZ -0.00958 0.00039 -0.09434 -0.01956 -0.00112 123 3S -0.00389 0.03255 0.12088 0.17275 -0.10036 124 3PX -0.00273 -0.00415 -0.02112 -0.01072 -0.00595 125 3PY 0.00055 0.00231 0.02742 -0.02812 0.01107 126 3PZ -0.00227 0.00541 -0.02662 -0.01789 -0.00357 127 4XX 0.00085 -0.00050 -0.01165 -0.00359 0.00220 128 4YY -0.00005 -0.00106 0.00676 -0.00674 0.00334 129 4ZZ -0.00072 -0.00001 -0.00618 0.00038 -0.00093 130 4XY 0.00031 0.00114 0.00834 -0.00292 0.00201 131 4XZ 0.00024 -0.00031 -0.00653 0.00770 -0.00376 132 4YZ 0.00009 0.00037 0.00738 0.00401 -0.00077 133 15 H 1S 0.00349 -0.01587 0.05607 -0.11181 0.04866 134 2S 0.00438 -0.00904 0.01647 -0.04744 0.01809 135 16 H 1S 0.00349 0.01587 0.05608 0.11180 -0.04865 136 2S 0.00438 0.00904 0.01647 0.04744 -0.01809 137 17 H 1S 0.07127 -0.04460 -0.00442 -0.04028 -0.09045 138 2S 0.01671 -0.01068 0.00244 -0.01902 -0.03192 139 18 H 1S 0.07127 0.04460 -0.00441 0.04027 0.09045 140 2S 0.01671 0.01068 0.00244 0.01902 0.03192 141 19 C 1S -0.00900 -0.00001 -0.12549 0.00001 0.00000 142 2S 0.01867 0.00001 0.26473 -0.00002 0.00000 143 2PX 0.00190 0.00000 0.08970 -0.00001 0.00000 144 2PY 0.00000 0.02033 0.00001 0.19135 -0.10734 145 2PZ -0.00114 0.00000 0.02936 -0.00001 0.00000 146 3S 0.01546 0.00001 0.24902 -0.00002 0.00000 147 3PX 0.00179 0.00000 0.03687 0.00000 0.00000 148 3PY 0.00000 0.00352 0.00000 0.05013 -0.02904 149 3PZ -0.00125 0.00000 0.00547 0.00000 0.00000 150 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 151 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 152 4ZZ -0.00018 0.00000 0.00618 0.00000 0.00000 153 4XY 0.00000 -0.00231 0.00000 -0.01687 0.00930 154 4XZ 0.00006 0.00000 -0.00309 0.00000 0.00000 155 4YZ 0.00000 -0.00098 0.00000 -0.00348 0.00231 156 20 O 1S -0.00040 -0.00740 0.06976 -0.02376 0.01369 157 2S 0.00086 0.01624 -0.16285 0.05614 -0.03027 158 2PX 0.01219 0.01778 0.10119 0.18347 -0.10571 159 2PY -0.00340 -0.00707 -0.08532 -0.05095 0.02913 160 2PZ 0.00148 0.00515 0.04054 0.12358 -0.06095 161 3S 0.00176 0.02376 -0.21438 0.06897 -0.04968 162 3PX 0.00513 0.00621 0.04071 0.08591 -0.04655 163 3PY -0.00171 -0.00426 -0.04647 -0.02034 0.01394 164 3PZ -0.00045 0.00187 0.01498 0.06028 -0.02583 165 4XX -0.00036 -0.00108 0.00066 -0.00275 0.00225 166 4YY 0.00037 0.00002 0.00964 0.00355 -0.00123 167 4ZZ -0.00016 -0.00088 -0.00013 -0.00464 0.00289 168 4XY -0.00100 -0.00056 -0.00458 -0.00761 0.00410 169 4XZ 0.00018 -0.00028 0.00005 -0.00576 0.00239 170 4YZ -0.00006 -0.00012 0.00057 -0.00444 0.00203 171 21 O 1S -0.00040 0.00740 0.06977 0.02375 -0.01369 172 2S 0.00086 -0.01624 -0.16285 -0.05612 0.03027 173 2PX 0.01219 -0.01777 0.10118 -0.18348 0.10571 174 2PY 0.00340 -0.00706 0.08531 -0.05096 0.02913 175 2PZ 0.00148 -0.00514 0.04052 -0.12358 0.06095 176 3S 0.00177 -0.02376 -0.21438 -0.06895 0.04968 177 3PX 0.00513 -0.00621 0.04071 -0.08591 0.04655 178 3PY 0.00171 -0.00426 0.04646 -0.02034 0.01394 179 3PZ -0.00045 -0.00186 0.01497 -0.06028 0.02583 180 4XX -0.00036 0.00108 0.00066 0.00275 -0.00225 181 4YY 0.00037 -0.00002 0.00964 -0.00355 0.00122 182 4ZZ -0.00016 0.00088 -0.00013 0.00464 -0.00289 183 4XY 0.00100 -0.00056 0.00458 -0.00761 0.00410 184 4XZ 0.00018 0.00028 0.00005 0.00576 -0.00239 185 4YZ 0.00006 -0.00012 -0.00057 -0.00444 0.00203 186 22 H 1S 0.00636 0.00000 0.11736 -0.00001 0.00000 187 2S 0.00074 0.00000 0.03372 0.00000 0.00000 188 23 H 1S 0.00562 0.00000 0.11788 -0.00001 0.00000 189 2S 0.00069 0.00000 0.03918 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S -0.10190 -0.01259 0.00927 -0.00854 0.05985 2 2S 0.20613 0.02571 -0.01812 0.01989 -0.12489 3 2PX 0.00490 -0.01667 0.03680 0.02440 -0.01422 4 2PY 0.07417 -0.02935 0.01544 0.20212 -0.11460 5 2PZ -0.00522 0.01583 -0.02813 -0.00683 0.07698 6 3S 0.19023 0.02821 -0.02648 0.02167 -0.13288 7 3PX 0.00391 -0.01203 0.01483 0.00523 -0.00405 8 3PY 0.03168 -0.01517 0.01014 0.08184 -0.04979 9 3PZ -0.01128 0.00517 -0.00890 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 -0.00056 0.00175 0.00372 15 4YZ 0.00058 -0.00018 0.00157 0.00196 -0.00131 16 2 C 1S 0.04070 0.00055 -0.00047 -0.00253 -0.04567 17 2S -0.08231 -0.00016 0.00106 0.00467 0.09251 18 2PX 0.08042 -0.00160 0.02408 -0.06517 -0.09593 19 2PY 0.07815 -0.00869 0.00010 0.09213 0.03429 20 2PZ 0.07204 0.04596 -0.05563 -0.09586 -0.05650 21 3S -0.08200 -0.00458 0.00442 0.01096 0.12495 22 3PX 0.02709 -0.00453 0.01234 -0.02439 -0.04123 23 3PY 0.02369 -0.00287 0.00033 0.03840 0.01621 24 3PZ 0.02413 0.01339 -0.02145 -0.03971 -0.02434 25 4XX 0.00245 0.00037 -0.00036 0.00148 0.00161 26 4YY -0.00226 0.00009 0.00018 0.00060 -0.00757 27 4ZZ 0.00247 -0.00067 0.00084 0.00205 0.00237 28 4XY 0.00348 -0.00053 0.00023 0.00268 -0.00844 29 4XZ 0.00679 0.00193 -0.00111 -0.00537 -0.00582 30 4YZ 0.00369 0.00018 -0.00057 0.00210 -0.00562 31 3 C 1S 0.04070 0.00054 -0.00047 -0.00253 0.04567 32 2S -0.08231 -0.00016 0.00106 0.00467 -0.09251 33 2PX 0.08042 -0.00160 0.02408 -0.06517 0.09590 34 2PY -0.07815 0.00868 -0.00009 -0.09212 0.03428 35 2PZ 0.07204 0.04596 -0.05563 -0.09587 0.05654 36 3S -0.08200 -0.00457 0.00443 0.01096 -0.12495 37 3PX 0.02709 -0.00453 0.01234 -0.02439 0.04122 38 3PY -0.02369 0.00287 -0.00033 -0.03840 0.01621 39 3PZ 0.02413 0.01339 -0.02145 -0.03971 0.02436 40 4XX 0.00245 0.00037 -0.00036 0.00149 -0.00161 41 4YY -0.00226 0.00009 0.00018 0.00060 0.00757 42 4ZZ 0.00247 -0.00067 0.00084 0.00205 -0.00237 43 4XY -0.00348 0.00053 -0.00023 -0.00268 -0.00844 44 4XZ 0.00679 0.00193 -0.00111 -0.00537 0.00582 45 4YZ -0.00369 -0.00018 0.00057 -0.00210 -0.00562 46 4 C 1S -0.10190 -0.01259 0.00927 -0.00854 -0.05985 47 2S 0.20613 0.02571 -0.01813 0.01989 0.12489 48 2PX 0.00490 -0.01668 0.03680 0.02440 0.01421 49 2PY -0.07417 0.02935 -0.01543 -0.20212 -0.11460 50 2PZ -0.00523 0.01583 -0.02813 -0.00684 -0.07699 51 3S 0.19023 0.02821 -0.02649 0.02167 0.13287 52 3PX 0.00391 -0.01203 0.01483 0.00523 0.00405 53 3PY -0.03168 0.01517 -0.01014 -0.08184 -0.04979 54 3PZ -0.01129 0.00518 -0.00890 0.00107 -0.04248 55 4XX -0.00824 -0.00105 0.00208 -0.00014 -0.00658 56 4YY 0.00398 0.00035 0.00028 0.00246 0.01070 57 4ZZ -0.00814 -0.00227 0.00144 0.00172 -0.01136 58 4XY -0.00177 -0.00014 0.00179 0.00068 -0.00208 59 4XZ -0.00022 0.00117 -0.00056 0.00175 -0.00372 60 4YZ -0.00058 0.00018 -0.00157 -0.00196 -0.00131 61 5 C 1S 0.05845 0.01090 0.00234 -0.00660 0.06596 62 2S -0.11866 -0.02267 -0.00932 0.01362 -0.13624 63 2PX -0.03663 -0.02237 0.04202 0.07602 -0.03238 64 2PY -0.13439 -0.00830 -0.00195 -0.11884 0.07722 65 2PZ -0.11861 -0.05575 0.02885 0.16564 -0.08020 66 3S -0.10308 -0.02504 0.00652 0.02696 -0.13748 67 3PX -0.01230 -0.00563 0.02137 0.02400 -0.01681 68 3PY -0.03056 -0.00052 0.00085 -0.03599 0.02319 69 3PZ -0.03833 -0.01641 0.00094 0.05351 -0.04403 70 4XX 0.00366 0.00084 0.00057 0.00135 0.00217 71 4YY -0.00402 -0.00138 -0.00071 0.00242 0.00884 72 4ZZ 0.00655 0.00074 0.00003 0.00106 -0.00152 73 4XY 0.00205 0.00071 0.00017 -0.00033 0.00428 74 4XZ -0.00165 -0.00084 -0.00177 0.00235 -0.00539 75 4YZ 0.00623 0.00036 -0.00056 0.00215 0.01050 76 6 C 1S 0.05845 0.01090 0.00234 -0.00660 -0.06596 77 2S -0.11866 -0.02268 -0.00932 0.01362 0.13624 78 2PX -0.03663 -0.02236 0.04202 0.07602 0.03238 79 2PY 0.13440 0.00830 0.00195 0.11882 0.07721 80 2PZ -0.11860 -0.05575 0.02885 0.16565 0.08021 81 3S -0.10308 -0.02504 0.00652 0.02695 0.13748 82 3PX -0.01230 -0.00563 0.02137 0.02400 0.01681 83 3PY 0.03056 0.00052 -0.00085 0.03598 0.02319 84 3PZ -0.03833 -0.01641 0.00093 0.05351 0.04403 85 4XX 0.00366 0.00084 0.00057 0.00135 -0.00217 86 4YY -0.00402 -0.00138 -0.00071 0.00242 -0.00884 87 4ZZ 0.00655 0.00074 0.00003 0.00106 0.00152 88 4XY -0.00205 -0.00071 -0.00017 0.00033 0.00428 89 4XZ -0.00165 -0.00084 -0.00177 0.00235 0.00539 90 4YZ -0.00623 -0.00036 0.00056 -0.00215 0.01050 91 7 H 1S 0.11594 -0.00613 0.00312 0.11394 -0.12717 92 2S 0.05033 -0.00713 0.00337 0.06907 -0.07882 93 8 H 1S -0.04629 0.00435 -0.01777 0.03888 0.08956 94 2S -0.02120 0.00130 -0.01084 0.02752 0.05311 95 9 H 1S -0.04629 0.00435 -0.01777 0.03888 -0.08954 96 2S -0.02120 0.00130 -0.01084 0.02752 -0.05310 97 10 H 1S 0.11594 -0.00614 0.00312 0.11394 0.12717 98 2S 0.05033 -0.00713 0.00337 0.06907 0.07882 99 11 H 1S -0.06479 -0.03301 0.01761 0.11823 -0.12807 100 2S -0.02650 -0.02055 0.01789 0.07923 -0.07733 101 12 H 1S -0.06479 -0.03301 0.01760 0.11823 0.12807 102 2S -0.02651 -0.02055 0.01788 0.07922 0.07733 103 13 C 1S 0.00880 0.00678 -0.00868 0.00119 0.00727 104 2S -0.01984 -0.01227 0.01789 -0.00211 -0.01257 105 2PX -0.02565 0.05775 -0.10457 0.03588 0.06159 106 2PY 0.04659 -0.21741 -0.01415 -0.03978 -0.01433 107 2PZ 0.00648 0.13485 0.04029 0.00949 0.05797 108 3S -0.00691 -0.03720 0.02141 -0.00965 -0.02717 109 3PX -0.00770 0.01421 -0.04869 0.01174 0.01897 110 3PY 0.01443 -0.06584 -0.00111 -0.01151 -0.00623 111 3PZ 0.00647 0.04206 0.02316 0.00169 0.00902 112 4XX 0.00114 0.00186 -0.01050 0.00125 0.00206 113 4YY -0.00083 -0.00060 0.00177 0.00001 -0.00143 114 4ZZ 0.00139 -0.00465 0.00661 -0.00177 -0.00026 115 4XY 0.00099 -0.00713 0.00139 -0.00409 0.00666 116 4XZ -0.00105 0.00106 0.00003 0.00121 0.00358 117 4YZ 0.00077 -0.00165 -0.00161 0.00003 0.00633 118 14 C 1S 0.00881 0.00678 -0.00868 0.00119 -0.00727 119 2S -0.01986 -0.01227 0.01789 -0.00211 0.01257 120 2PX -0.02566 0.05775 -0.10456 0.03587 -0.06159 121 2PY -0.04657 0.21741 0.01416 0.03978 -0.01433 122 2PZ 0.00648 0.13484 0.04030 0.00948 -0.05797 123 3S -0.00694 -0.03720 0.02140 -0.00966 0.02718 124 3PX -0.00770 0.01421 -0.04869 0.01174 -0.01897 125 3PY -0.01443 0.06584 0.00111 0.01151 -0.00623 126 3PZ 0.00647 0.04206 0.02316 0.00168 -0.00902 127 4XX 0.00114 0.00186 -0.01050 0.00125 -0.00206 128 4YY -0.00083 -0.00059 0.00177 0.00001 0.00143 129 4ZZ 0.00139 -0.00465 0.00661 -0.00177 0.00026 130 4XY -0.00099 0.00714 -0.00139 0.00409 0.00666 131 4XZ -0.00105 0.00106 0.00003 0.00121 -0.00358 132 4YZ -0.00077 0.00165 0.00161 -0.00003 0.00633 133 15 H 1S 0.00734 -0.12868 0.00787 -0.01869 -0.05128 134 2S 0.00510 -0.08380 0.00861 -0.00894 -0.04020 135 16 H 1S 0.00733 -0.12868 0.00786 -0.01868 0.05128 136 2S 0.00509 -0.08379 0.00861 -0.00894 0.04019 137 17 H 1S -0.04273 -0.02717 0.03109 0.06038 0.06686 138 2S -0.02045 -0.02294 0.02215 0.03979 0.03627 139 18 H 1S -0.04273 -0.02716 0.03109 0.06037 -0.06687 140 2S -0.02046 -0.02294 0.02215 0.03979 -0.03628 141 19 C 1S -0.00169 0.00800 0.00614 -0.00293 0.00000 142 2S 0.00472 -0.01626 -0.01166 0.00569 0.00000 143 2PX 0.01516 -0.20376 -0.11772 -0.04145 0.00000 144 2PY -0.00001 0.00000 0.00002 -0.00001 -0.09020 145 2PZ 0.01694 -0.04309 0.34131 -0.06000 0.00002 146 3S 0.00453 -0.03590 -0.02012 0.00545 0.00000 147 3PX 0.00585 -0.06428 -0.04604 -0.01728 0.00000 148 3PY 0.00000 0.00000 0.00001 0.00000 -0.03621 149 3PZ 0.00686 -0.01506 0.14602 -0.02880 0.00001 150 4XX -0.00153 0.01012 -0.00514 0.00337 0.00000 151 4YY 0.00064 0.00082 0.00161 -0.00071 0.00000 152 4ZZ 0.00033 -0.00857 0.00266 -0.00255 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00457 154 4XZ -0.00154 0.01018 0.00344 0.00243 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 156 20 O 1S -0.00714 0.03099 -0.01200 0.01354 -0.00506 157 2S 0.01759 -0.07135 0.02253 -0.03028 0.01042 158 2PX 0.00050 -0.02474 -0.07662 0.00505 -0.09815 159 2PY 0.02709 -0.20563 0.02753 -0.06725 0.01473 160 2PZ 0.01270 0.03922 0.21113 -0.02047 -0.04801 161 3S 0.01960 -0.10268 0.05782 -0.05110 0.02822 162 3PX 0.00318 -0.02181 -0.04782 -0.00030 -0.05226 163 3PY 0.01600 -0.12146 0.01154 -0.03848 0.00480 164 3PZ 0.00770 0.01900 0.11915 -0.01129 -0.02385 165 4XX 0.00185 -0.00787 0.00095 -0.00238 -0.00099 166 4YY -0.00183 0.01783 -0.00217 0.00564 -0.00138 167 4ZZ 0.00042 -0.00773 -0.00410 -0.00093 -0.00028 168 4XY -0.00171 0.00926 0.00574 0.00109 0.00433 169 4XZ 0.00006 -0.00312 0.00350 -0.00141 0.00055 170 4YZ -0.00200 0.00441 -0.01509 0.00350 0.00187 171 21 O 1S -0.00714 0.03099 -0.01200 0.01354 0.00506 172 2S 0.01760 -0.07135 0.02253 -0.03028 -0.01043 173 2PX 0.00053 -0.02473 -0.07663 0.00506 0.09814 174 2PY -0.02708 0.20563 -0.02752 0.06724 0.01473 175 2PZ 0.01272 0.03922 0.21112 -0.02047 0.04802 176 3S 0.01961 -0.10268 0.05783 -0.05110 -0.02822 177 3PX 0.00319 -0.02180 -0.04782 -0.00029 0.05225 178 3PY -0.01600 0.12145 -0.01153 0.03848 0.00480 179 3PZ 0.00771 0.01900 0.11914 -0.01129 0.02385 180 4XX 0.00184 -0.00787 0.00095 -0.00238 0.00099 181 4YY -0.00183 0.01783 -0.00217 0.00564 0.00138 182 4ZZ 0.00042 -0.00773 -0.00410 -0.00093 0.00028 183 4XY 0.00171 -0.00926 -0.00574 -0.00109 0.00433 184 4XZ 0.00005 -0.00312 0.00350 -0.00141 -0.00055 185 4YZ 0.00200 -0.00441 0.01509 -0.00350 0.00187 186 22 H 1S 0.00258 -0.07566 -0.15168 0.00266 -0.00001 187 2S 0.00192 -0.05464 -0.09212 -0.00216 0.00000 188 23 H 1S 0.00990 -0.05253 0.14693 -0.03201 0.00001 189 2S 0.00325 -0.03539 0.09049 -0.01700 0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S -0.00339 0.02705 0.00008 0.00108 0.02666 2 2S 0.00575 -0.05463 -0.00166 -0.00168 -0.06290 3 2PX 0.02754 0.02380 0.05384 0.14846 0.07351 4 2PY -0.02371 -0.03899 -0.01061 -0.03115 0.26786 5 2PZ -0.07849 0.01317 -0.02387 0.23025 -0.06605 6 3S 0.01476 -0.07822 0.00697 -0.01374 -0.08740 7 3PX 0.01387 0.00671 0.02308 0.05360 0.02930 8 3PY -0.01520 -0.00840 -0.01335 -0.00547 0.07494 9 3PZ -0.03216 -0.00703 -0.01206 0.07457 -0.03260 10 4XX -0.00548 0.00123 -0.00108 -0.00397 -0.00213 11 4YY 0.00120 -0.00413 0.00074 -0.00235 0.01220 12 4ZZ 0.00333 0.00633 0.00121 0.00492 -0.00201 13 4XY -0.00146 -0.00120 -0.00204 -0.00381 -0.00061 14 4XZ 0.00088 -0.00059 0.00109 -0.00210 -0.00072 15 4YZ 0.00202 0.00009 0.00107 -0.00380 0.00285 16 2 C 1S 0.00079 -0.00722 -0.00408 0.00367 0.00875 17 2S -0.00133 0.01264 0.00954 -0.00881 -0.01490 18 2PX 0.20966 -0.00644 0.09195 -0.11209 -0.02584 19 2PY 0.00037 0.00189 -0.02188 -0.13295 0.01533 20 2PZ -0.13917 -0.05274 -0.10841 -0.16392 -0.14475 21 3S -0.00480 0.02626 0.00949 -0.02054 -0.06317 22 3PX 0.09155 0.00721 0.03533 -0.04794 -0.00821 23 3PY -0.00053 -0.00938 -0.00666 -0.06656 0.03970 24 3PZ -0.06146 -0.01889 -0.05197 -0.07196 -0.06737 25 4XX -0.00866 -0.00047 -0.00514 -0.00223 -0.00291 26 4YY -0.00004 -0.00202 0.00104 0.00154 0.00511 27 4ZZ 0.00720 0.00100 0.00403 0.00299 -0.00019 28 4XY 0.00157 -0.00105 0.00049 -0.00198 0.00143 29 4XZ 0.00240 -0.00244 0.00065 -0.00408 -0.00623 30 4YZ -0.00201 -0.00437 -0.00163 -0.00189 -0.00696 31 3 C 1S 0.00079 0.00722 -0.00408 0.00367 -0.00875 32 2S -0.00133 -0.01265 0.00954 -0.00881 0.01490 33 2PX 0.20968 0.00662 0.09196 -0.11210 0.02584 34 2PY -0.00034 0.00189 0.02190 0.13297 0.01531 35 2PZ -0.13921 0.05262 -0.10838 -0.16390 0.14478 36 3S -0.00480 -0.02627 0.00948 -0.02053 0.06317 37 3PX 0.09156 -0.00713 0.03533 -0.04794 0.00821 38 3PY 0.00056 -0.00938 0.00667 0.06657 0.03969 39 3PZ -0.06148 0.01883 -0.05196 -0.07195 0.06739 40 4XX -0.00866 0.00046 -0.00514 -0.00223 0.00291 41 4YY -0.00004 0.00202 0.00104 0.00154 -0.00510 42 4ZZ 0.00720 -0.00099 0.00403 0.00299 0.00019 43 4XY -0.00157 -0.00106 -0.00049 0.00198 0.00143 44 4XZ 0.00239 0.00244 0.00065 -0.00408 0.00623 45 4YZ 0.00201 -0.00436 0.00163 0.00189 -0.00696 46 4 C 1S -0.00337 -0.02705 0.00008 0.00108 -0.02666 47 2S 0.00572 0.05464 -0.00164 -0.00168 0.06291 48 2PX 0.02757 -0.02378 0.05383 0.14845 -0.07353 49 2PY 0.02374 -0.03898 0.01061 0.03115 0.26785 50 2PZ -0.07848 -0.01324 -0.02386 0.23027 0.06605 51 3S 0.01471 0.07824 0.00700 -0.01373 0.08740 52 3PX 0.01389 -0.00670 0.02308 0.05359 -0.02931 53 3PY 0.01521 -0.00839 0.01335 0.00547 0.07494 54 3PZ -0.03217 0.00700 -0.01205 0.07457 0.03259 55 4XX -0.00548 -0.00124 -0.00108 -0.00397 0.00213 56 4YY 0.00119 0.00413 0.00074 -0.00235 -0.01220 57 4ZZ 0.00334 -0.00633 0.00121 0.00492 0.00201 58 4XY 0.00146 -0.00120 0.00204 0.00381 -0.00061 59 4XZ 0.00088 0.00060 0.00109 -0.00210 0.00072 60 4YZ -0.00202 0.00009 -0.00107 0.00380 0.00285 61 5 C 1S -0.00265 0.02760 0.00240 -0.00474 -0.00868 62 2S 0.00835 -0.05880 -0.00484 0.00976 0.02299 63 2PX 0.02554 -0.02539 0.03924 -0.00434 -0.08808 64 2PY 0.06125 0.03370 0.00967 -0.19369 0.01385 65 2PZ 0.00839 -0.04835 -0.01799 -0.17669 -0.17985 66 3S 0.00206 -0.06823 -0.00681 0.01262 0.02900 67 3PX 0.01168 -0.00263 0.02086 0.00358 -0.02638 68 3PY 0.01738 0.01953 0.00210 -0.07021 0.03522 69 3PZ 0.00442 -0.01265 -0.00707 -0.06670 -0.03024 70 4XX -0.00169 0.00125 -0.00048 -0.00202 -0.00013 71 4YY 0.00107 0.00304 -0.00030 -0.00312 -0.00826 72 4ZZ 0.00047 -0.00162 0.00092 0.00348 0.00319 73 4XY 0.00028 0.00283 0.00068 0.00043 0.00635 74 4XZ -0.00142 -0.00227 -0.00273 -0.00258 0.00098 75 4YZ -0.00132 0.00533 -0.00071 0.00129 0.01035 76 6 C 1S -0.00263 -0.02760 0.00239 -0.00474 0.00869 77 2S 0.00830 0.05880 -0.00483 0.00976 -0.02299 78 2PX 0.02552 0.02541 0.03925 -0.00433 0.08809 79 2PY -0.06127 0.03365 -0.00966 0.19371 0.01382 80 2PZ 0.00835 0.04837 -0.01797 -0.17666 0.17987 81 3S 0.00201 0.06823 -0.00678 0.01262 -0.02900 82 3PX 0.01168 0.00264 0.02086 0.00358 0.02638 83 3PY -0.01740 0.01952 -0.00209 0.07022 0.03521 84 3PZ 0.00441 0.01266 -0.00707 -0.06670 0.03025 85 4XX -0.00169 -0.00125 -0.00048 -0.00202 0.00013 86 4YY 0.00107 -0.00304 -0.00031 -0.00312 0.00826 87 4ZZ 0.00047 0.00162 0.00092 0.00348 -0.00319 88 4XY -0.00028 0.00283 -0.00067 -0.00043 0.00635 89 4XZ -0.00142 0.00227 -0.00273 -0.00258 -0.00098 90 4YZ 0.00131 0.00534 0.00071 -0.00129 0.01036 91 7 H 1S -0.00525 -0.04743 -0.00171 -0.01722 0.14877 92 2S -0.00397 -0.03228 0.00269 -0.01647 0.15130 93 8 H 1S -0.13164 0.00330 -0.06576 0.00962 -0.01169 94 2S -0.09846 0.00527 -0.05393 0.01197 -0.00672 95 9 H 1S -0.13165 -0.00342 -0.06576 0.00963 0.01169 96 2S -0.09846 -0.00536 -0.05393 0.01198 0.00672 97 10 H 1S -0.00528 0.04743 -0.00170 -0.01723 -0.14877 98 2S -0.00399 0.03228 0.00269 -0.01648 -0.15129 99 11 H 1S -0.00453 -0.06595 -0.00442 -0.02100 -0.10617 100 2S -0.00665 -0.04510 -0.00462 -0.02019 -0.10360 101 12 H 1S -0.00458 0.06595 -0.00440 -0.02099 0.10617 102 2S -0.00668 0.04509 -0.00460 -0.02018 0.10361 103 13 C 1S 0.01976 -0.03906 -0.00119 0.00036 0.01173 104 2S -0.04492 0.07670 0.00592 -0.00408 -0.01812 105 2PX -0.06120 -0.11940 0.07450 -0.03509 -0.00408 106 2PY -0.00035 0.06446 0.00056 -0.01630 -0.00909 107 2PZ -0.05034 -0.19273 0.20304 -0.02437 0.02228 108 3S -0.05326 0.13100 0.00422 0.00472 -0.08513 109 3PX -0.02734 -0.03243 0.01625 -0.01110 -0.00798 110 3PY -0.00925 -0.00143 0.00219 -0.00685 0.02886 111 3PZ -0.01709 -0.05474 0.07787 -0.00588 0.00030 112 4XX 0.00564 -0.00750 0.00365 -0.00229 -0.00063 113 4YY -0.00143 0.00156 -0.00209 0.00056 0.00203 114 4ZZ 0.00053 0.00159 -0.00341 0.00105 0.00098 115 4XY -0.00289 -0.01268 0.00595 0.00017 -0.00031 116 4XZ -0.00216 -0.00508 0.00267 -0.00240 -0.00031 117 4YZ -0.00247 -0.02117 0.00408 -0.00022 0.00355 118 14 C 1S 0.01973 0.03908 -0.00119 0.00036 -0.01173 119 2S -0.04484 -0.07675 0.00591 -0.00408 0.01812 120 2PX -0.06133 0.11931 0.07451 -0.03510 0.00407 121 2PY 0.00029 0.06446 -0.00054 0.01629 -0.00907 122 2PZ -0.05054 0.19265 0.20308 -0.02438 -0.02229 123 3S -0.05313 -0.13105 0.00420 0.00474 0.08514 124 3PX -0.02738 0.03239 0.01626 -0.01110 0.00798 125 3PY 0.00925 -0.00141 -0.00219 0.00685 0.02886 126 3PZ -0.01715 0.05472 0.07788 -0.00587 -0.00030 127 4XX 0.00563 0.00751 0.00365 -0.00229 0.00063 128 4YY -0.00143 -0.00156 -0.00209 0.00056 -0.00203 129 4ZZ 0.00053 -0.00159 -0.00342 0.00105 -0.00098 130 4XY 0.00291 -0.01267 -0.00595 -0.00017 -0.00031 131 4XZ -0.00216 0.00508 0.00267 -0.00240 0.00030 132 4YZ 0.00249 -0.02116 -0.00408 0.00022 0.00355 133 15 H 1S 0.01756 0.17743 -0.09697 0.00887 -0.02032 134 2S 0.02820 0.13973 -0.07202 0.00581 -0.01265 135 16 H 1S 0.01775 -0.17740 -0.09700 0.00888 0.02032 136 2S 0.02834 -0.13969 -0.07204 0.00582 0.01265 137 17 H 1S 0.09800 0.04066 0.06516 0.05052 0.07713 138 2S 0.07759 0.03797 0.04258 0.04871 0.06553 139 18 H 1S 0.09804 -0.04057 0.06515 0.05051 -0.07714 140 2S 0.07763 -0.03790 0.04257 0.04870 -0.06554 141 19 C 1S 0.01425 0.00001 -0.02213 0.00482 0.00000 142 2S -0.02959 -0.00002 0.04355 -0.01007 0.00000 143 2PX -0.14655 -0.00010 0.26763 -0.01852 0.00000 144 2PY -0.00011 0.19255 0.00001 -0.00001 -0.03018 145 2PZ -0.16281 -0.00010 0.02320 -0.04745 0.00000 146 3S -0.03608 -0.00002 0.06235 -0.01053 0.00000 147 3PX -0.05679 -0.00004 0.09987 -0.00632 0.00000 148 3PY -0.00005 0.08481 0.00001 0.00000 -0.00596 149 3PZ -0.06678 -0.00004 0.00882 -0.01647 0.00000 150 4XX -0.00217 0.00000 0.01173 -0.00167 0.00000 151 4YY 0.01760 0.00001 -0.02778 0.00656 0.00000 152 4ZZ -0.01538 -0.00001 0.01589 -0.00455 0.00000 153 4XY 0.00000 -0.00857 0.00000 0.00000 0.00155 154 4XZ 0.00032 0.00000 -0.00579 -0.00232 0.00000 155 4YZ 0.00000 -0.00422 0.00000 0.00000 0.00341 156 20 O 1S -0.01029 0.01715 0.01853 -0.00592 -0.00589 157 2S 0.02383 -0.03778 -0.04256 0.01227 0.00925 158 2PX 0.12912 0.22477 -0.19742 0.04913 -0.02979 159 2PY -0.05486 -0.03585 0.03809 0.01565 0.03585 160 2PZ 0.02750 0.06199 -0.09762 0.02822 0.03720 161 3S 0.04582 -0.08331 -0.07704 0.02612 0.03739 162 3PX 0.06851 0.11873 -0.10827 0.02768 -0.02348 163 3PY -0.02777 -0.01194 0.01582 0.01340 0.01958 164 3PZ 0.00907 0.02665 -0.05162 0.01717 0.02470 165 4XX -0.00431 0.00123 0.00751 -0.00015 -0.00020 166 4YY 0.00403 0.00197 -0.00336 -0.00144 -0.00256 167 4ZZ -0.00298 0.00339 0.00022 -0.00108 -0.00230 168 4XY -0.00539 -0.00937 0.00787 -0.00224 0.00096 169 4XZ -0.00455 -0.00007 0.00245 -0.00178 -0.00047 170 4YZ 0.00087 -0.00241 0.00408 -0.00081 -0.00167 171 21 O 1S -0.01028 -0.01717 0.01853 -0.00592 0.00589 172 2S 0.02379 0.03781 -0.04255 0.01226 -0.00925 173 2PX 0.12936 -0.22460 -0.19746 0.04915 0.02980 174 2PY 0.05489 -0.03578 -0.03809 -0.01565 0.03583 175 2PZ 0.02757 -0.06194 -0.09762 0.02822 -0.03720 176 3S 0.04574 0.08336 -0.07703 0.02611 -0.03737 177 3PX 0.06864 -0.11864 -0.10829 0.02769 0.02348 178 3PY 0.02778 -0.01190 -0.01582 -0.01340 0.01957 179 3PZ 0.00910 -0.02664 -0.05162 0.01718 -0.02470 180 4XX -0.00430 -0.00124 0.00751 -0.00015 0.00020 181 4YY 0.00404 -0.00197 -0.00336 -0.00144 0.00256 182 4ZZ -0.00297 -0.00340 0.00022 -0.00108 0.00230 183 4XY 0.00540 -0.00936 -0.00787 0.00224 0.00096 184 4XZ -0.00455 0.00007 0.00245 -0.00178 0.00047 185 4YZ -0.00087 -0.00241 -0.00408 0.00081 -0.00167 186 22 H 1S -0.03433 -0.00003 0.14786 0.00074 0.00000 187 2S -0.02403 -0.00002 0.10851 0.00333 0.00000 188 23 H 1S -0.12955 -0.00008 0.08174 -0.03915 0.00000 189 2S -0.09072 -0.00006 0.05723 -0.03256 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 1 1 C 1S 0.00040 0.00306 -0.00570 0.00693 -0.00639 2 2S -0.00151 -0.00762 0.01715 -0.01696 0.01794 3 2PX 0.01288 0.01470 0.06017 -0.02586 -0.10670 4 2PY 0.02938 0.03151 -0.12612 0.03701 -0.02176 5 2PZ 0.03668 -0.02875 -0.04282 0.03899 0.07080 6 3S -0.00560 -0.00986 -0.02463 -0.02036 0.00485 7 3PX -0.01383 0.00445 0.05211 -0.01217 -0.05843 8 3PY 0.01081 -0.00059 -0.01707 0.00497 -0.00418 9 3PZ -0.01705 -0.01246 -0.03427 0.03622 0.05150 10 4XX -0.00089 0.00260 -0.00103 0.00418 -0.00645 11 4YY 0.00270 0.00228 -0.00597 0.00112 -0.00453 12 4ZZ -0.00052 -0.00269 0.00612 -0.00420 0.00654 13 4XY -0.00422 -0.00450 -0.00171 0.00075 0.00246 14 4XZ -0.00120 0.00003 0.00079 -0.00185 0.00081 15 4YZ -0.01047 -0.00386 0.00075 -0.00121 -0.00122 16 2 C 1S 0.01874 0.01129 -0.00689 0.00206 -0.00178 17 2S -0.04058 -0.02638 0.00956 -0.00663 0.00151 18 2PX -0.08381 -0.07658 0.16738 -0.14280 0.08428 19 2PY 0.19840 0.13955 -0.00467 -0.00123 0.06107 20 2PZ -0.12411 -0.02478 -0.11389 0.10268 -0.05862 21 3S -0.07964 -0.03243 0.06563 -0.00137 0.01409 22 3PX -0.05121 -0.03449 0.08260 -0.05864 0.04110 23 3PY 0.08012 0.06427 -0.02463 0.00646 0.03077 24 3PZ -0.05446 -0.01567 -0.03587 0.05102 -0.02359 25 4XX 0.00294 0.00629 -0.00588 0.00631 -0.00833 26 4YY -0.00640 -0.00441 -0.00262 0.00033 -0.00195 27 4ZZ 0.00881 0.00109 0.00715 -0.00654 0.00992 28 4XY 0.00007 -0.00016 0.00961 -0.00886 0.00010 29 4XZ -0.00390 -0.00251 0.00326 -0.00188 0.00152 30 4YZ -0.00093 0.00023 -0.00929 0.00753 -0.00009 31 3 C 1S 0.01874 0.01129 0.00689 -0.00206 -0.00178 32 2S -0.04058 -0.02638 -0.00956 0.00663 0.00152 33 2PX -0.08382 -0.07657 -0.16737 0.14278 0.08432 34 2PY -0.19839 -0.13955 -0.00467 -0.00122 -0.06106 35 2PZ -0.12412 -0.02480 0.11388 -0.10267 -0.05866 36 3S -0.07965 -0.03242 -0.06563 0.00136 0.01409 37 3PX -0.05121 -0.03448 -0.08259 0.05863 0.04111 38 3PY -0.08012 -0.06427 -0.02462 0.00646 -0.03076 39 3PZ -0.05447 -0.01568 0.03586 -0.05101 -0.02361 40 4XX 0.00294 0.00629 0.00588 -0.00630 -0.00833 41 4YY -0.00640 -0.00441 0.00262 -0.00033 -0.00195 42 4ZZ 0.00881 0.00109 -0.00716 0.00654 0.00993 43 4XY -0.00006 0.00016 0.00961 -0.00886 -0.00010 44 4XZ -0.00390 -0.00251 -0.00326 0.00188 0.00152 45 4YZ 0.00093 -0.00023 -0.00929 0.00753 0.00009 46 4 C 1S 0.00040 0.00306 0.00570 -0.00693 -0.00639 47 2S -0.00151 -0.00762 -0.01715 0.01696 0.01794 48 2PX 0.01288 0.01471 -0.06018 0.02589 -0.10670 49 2PY -0.02938 -0.03152 -0.12614 0.03701 0.02176 50 2PZ 0.03669 -0.02876 0.04280 -0.03899 0.07080 51 3S -0.00558 -0.00987 0.02464 0.02035 0.00487 52 3PX -0.01383 0.00445 -0.05211 0.01218 -0.05843 53 3PY -0.01081 0.00058 -0.01707 0.00497 0.00418 54 3PZ -0.01705 -0.01247 0.03427 -0.03622 0.05149 55 4XX -0.00089 0.00260 0.00103 -0.00418 -0.00645 56 4YY 0.00270 0.00228 0.00597 -0.00112 -0.00453 57 4ZZ -0.00052 -0.00268 -0.00612 0.00419 0.00654 58 4XY 0.00422 0.00450 -0.00171 0.00076 -0.00246 59 4XZ -0.00120 0.00003 -0.00079 0.00185 0.00081 60 4YZ 0.01047 0.00386 0.00076 -0.00121 0.00122 61 5 C 1S -0.01886 -0.00414 0.00775 -0.00530 -0.00793 62 2S 0.04385 0.00813 -0.00950 0.01310 0.01959 63 2PX -0.07045 0.00819 -0.01645 0.01407 -0.12815 64 2PY 0.18926 0.11950 -0.00622 -0.00273 -0.08250 65 2PZ -0.12419 -0.03041 0.05110 -0.00117 0.01026 66 3S 0.06861 0.01615 -0.08491 0.02827 0.00542 67 3PX -0.02687 0.01340 -0.00883 -0.00310 -0.07367 68 3PY 0.05032 0.03672 -0.02489 -0.00255 -0.02835 69 3PZ -0.04606 -0.01362 0.05042 -0.00497 0.01502 70 4XX -0.00332 -0.00156 0.00136 -0.00070 0.00004 71 4YY 0.00574 0.00242 0.00511 -0.00114 -0.00060 72 4ZZ -0.00860 -0.00451 -0.00298 0.00221 -0.00022 73 4XY 0.00132 0.00130 0.00157 -0.00125 -0.00261 74 4XZ -0.00520 -0.00401 0.00151 -0.00003 0.00541 75 4YZ 0.00237 0.00049 -0.00159 -0.00081 0.00109 76 6 C 1S -0.01886 -0.00414 -0.00775 0.00530 -0.00793 77 2S 0.04385 0.00813 0.00950 -0.01311 0.01959 78 2PX -0.07044 0.00818 0.01644 -0.01404 -0.12815 79 2PY -0.18925 -0.11949 -0.00622 -0.00274 0.08250 80 2PZ -0.12420 -0.03043 -0.05110 0.00116 0.01028 81 3S 0.06862 0.01615 0.08491 -0.02827 0.00542 82 3PX -0.02687 0.01340 0.00883 0.00311 -0.07367 83 3PY -0.05031 -0.03672 -0.02488 -0.00255 0.02834 84 3PZ -0.04607 -0.01362 -0.05041 0.00497 0.01503 85 4XX -0.00332 -0.00156 -0.00136 0.00070 0.00004 86 4YY 0.00574 0.00242 -0.00511 0.00114 -0.00060 87 4ZZ -0.00860 -0.00451 0.00298 -0.00221 -0.00022 88 4XY -0.00132 -0.00130 0.00157 -0.00125 0.00261 89 4XZ -0.00520 -0.00401 -0.00151 0.00003 0.00541 90 4YZ -0.00236 -0.00049 -0.00159 -0.00081 -0.00109 91 7 H 1S 0.02108 0.01892 -0.07141 0.01549 -0.02342 92 2S 0.02025 0.02649 -0.07459 0.03194 -0.02577 93 8 H 1S 0.05299 0.06154 -0.11865 0.10630 -0.05196 94 2S 0.04637 0.06015 -0.11154 0.10342 -0.05394 95 9 H 1S 0.05301 0.06154 0.11864 -0.10627 -0.05199 96 2S 0.04639 0.06015 0.11153 -0.10340 -0.05397 97 10 H 1S 0.02108 0.01893 0.07142 -0.01549 -0.02342 98 2S 0.02025 0.02650 0.07460 -0.03195 -0.02577 99 11 H 1S -0.12057 -0.04956 0.01525 0.01176 0.01043 100 2S -0.11930 -0.04880 0.00095 0.00445 0.01304 101 12 H 1S -0.12056 -0.04957 -0.01525 -0.01176 0.01043 102 2S -0.11929 -0.04881 -0.00095 -0.00445 0.01304 103 13 C 1S 0.00536 -0.01143 0.01223 0.01542 -0.00447 104 2S -0.01190 0.02438 -0.02565 -0.03484 0.01597 105 2PX 0.06327 -0.11945 -0.09579 -0.08549 0.14536 106 2PY 0.11741 -0.23039 -0.00452 0.02354 -0.18102 107 2PZ -0.02590 0.04971 0.04158 -0.07331 -0.07956 108 3S -0.02486 0.04559 -0.05271 -0.07161 0.00432 109 3PX 0.03418 -0.05474 -0.06073 -0.00089 0.08094 110 3PY 0.02758 -0.05932 0.01996 0.06544 -0.05892 111 3PZ -0.00512 0.02495 0.02721 -0.00319 -0.06470 112 4XX 0.00331 -0.00954 -0.00702 -0.01075 0.00084 113 4YY -0.00439 0.00880 0.00348 0.01020 0.00549 114 4ZZ 0.00385 -0.00627 0.00549 0.00160 -0.01067 115 4XY -0.00345 0.00532 -0.00403 0.00058 0.00014 116 4XZ 0.00492 -0.00892 -0.00344 -0.00606 -0.00359 117 4YZ -0.00192 0.00362 0.00541 -0.00105 0.00793 118 14 C 1S 0.00536 -0.01143 -0.01223 -0.01541 -0.00448 119 2S -0.01190 0.02438 0.02566 0.03483 0.01597 120 2PX 0.06328 -0.11945 0.09579 0.08544 0.14539 121 2PY -0.11741 0.23040 -0.00449 0.02348 0.18103 122 2PZ -0.02589 0.04970 -0.04158 0.07334 -0.07953 123 3S -0.02485 0.04559 0.05272 0.07160 0.00433 124 3PX 0.03418 -0.05474 0.06073 0.00086 0.08094 125 3PY -0.02758 0.05932 0.01996 0.06543 0.05894 126 3PZ -0.00511 0.02496 -0.02721 0.00321 -0.06470 127 4XX 0.00331 -0.00954 0.00702 0.01075 0.00084 128 4YY -0.00439 0.00880 -0.00348 -0.01020 0.00548 129 4ZZ 0.00385 -0.00627 -0.00549 -0.00160 -0.01066 130 4XY 0.00345 -0.00531 -0.00403 0.00058 -0.00014 131 4XZ 0.00492 -0.00892 0.00344 0.00606 -0.00358 132 4YZ 0.00192 -0.00362 0.00541 -0.00105 -0.00793 133 15 H 1S 0.04809 -0.08528 -0.01211 0.03993 -0.06526 134 2S 0.05599 -0.08495 -0.00481 0.03841 -0.07197 135 16 H 1S 0.04809 -0.08529 0.01210 -0.03992 -0.06527 136 2S 0.05599 -0.08495 0.00481 -0.03838 -0.07198 137 17 H 1S 0.09375 0.02349 0.10140 -0.08839 0.06535 138 2S 0.09646 0.01930 0.09999 -0.08313 0.06317 139 18 H 1S 0.09373 0.02349 -0.10141 0.08838 0.06538 140 2S 0.09644 0.01930 -0.10000 0.08312 0.06320 141 19 C 1S -0.01613 0.02994 0.00000 0.00000 0.02288 142 2S 0.04097 -0.07404 0.00000 0.00001 -0.05581 143 2PX -0.07069 0.12803 0.00001 -0.00001 0.03502 144 2PY 0.00000 0.00000 -0.07704 -0.13509 -0.00001 145 2PZ 0.05923 -0.10324 0.00000 -0.00003 0.20388 146 3S 0.04029 -0.07739 -0.00001 0.00001 -0.07807 147 3PX -0.02309 0.05228 0.00000 -0.00001 0.03714 148 3PY 0.00000 0.00000 -0.00727 0.00273 0.00000 149 3PZ 0.02010 -0.02754 0.00000 -0.00001 0.05912 150 4XX 0.00215 -0.00363 0.00000 0.00000 -0.01382 151 4YY -0.00707 0.01380 0.00000 0.00000 0.00258 152 4ZZ 0.00454 -0.00872 0.00000 0.00000 0.01489 153 4XY 0.00000 0.00000 0.00316 0.01642 0.00000 154 4XZ 0.00715 -0.01399 0.00000 0.00000 0.01267 155 4YZ 0.00000 0.00000 0.01704 0.01360 0.00000 156 20 O 1S 0.02074 -0.03797 -0.01954 -0.03008 -0.01777 157 2S -0.04037 0.07510 0.03664 0.06085 0.03511 158 2PX -0.05051 0.09531 -0.08886 0.02275 0.07145 159 2PY -0.10228 0.19211 0.14268 0.33792 0.12046 160 2PZ -0.04940 0.11008 0.22314 0.13252 -0.10195 161 3S -0.10036 0.17945 0.09439 0.10700 0.08854 162 3PX -0.03134 0.06233 -0.06567 0.01544 0.05535 163 3PY -0.06387 0.12120 0.09043 0.22450 0.07446 164 3PZ -0.02979 0.06854 0.14869 0.09401 -0.06638 165 4XX -0.00132 0.00310 0.00290 0.00206 -0.00657 166 4YY 0.00802 -0.01401 -0.00756 -0.01587 -0.00858 167 4ZZ 0.00361 -0.00685 -0.00645 -0.00015 0.00655 168 4XY 0.00077 -0.00114 0.00274 -0.00341 0.00057 169 4XZ 0.00198 -0.00373 -0.00015 -0.00069 0.00437 170 4YZ 0.00086 -0.00260 -0.01084 -0.01030 0.00481 171 21 O 1S 0.02074 -0.03797 0.01954 0.03009 -0.01776 172 2S -0.04037 0.07510 -0.03664 -0.06086 0.03510 173 2PX -0.05051 0.09530 0.08887 -0.02278 0.07141 174 2PY 0.10228 -0.19210 0.14264 0.33796 -0.12035 175 2PZ -0.04941 0.11011 -0.22314 -0.13250 -0.10196 176 3S -0.10036 0.17944 -0.09438 -0.10703 0.08852 177 3PX -0.03133 0.06232 0.06567 -0.01546 0.05533 178 3PY 0.06387 -0.12120 0.09041 0.22453 -0.07439 179 3PZ -0.02980 0.06855 -0.14869 -0.09401 -0.06638 180 4XX -0.00132 0.00310 -0.00290 -0.00206 -0.00657 181 4YY 0.00802 -0.01401 0.00756 0.01588 -0.00857 182 4ZZ 0.00361 -0.00685 0.00645 0.00015 0.00655 183 4XY -0.00077 0.00114 0.00274 -0.00341 -0.00057 184 4XZ 0.00198 -0.00373 0.00015 0.00069 0.00437 185 4YZ -0.00086 0.00260 -0.01084 -0.01030 -0.00481 186 22 H 1S -0.03784 0.06856 0.00000 0.00002 -0.09776 187 2S -0.04376 0.07976 0.00000 0.00002 -0.09747 188 23 H 1S 0.04903 -0.09032 0.00000 -0.00002 0.12355 189 2S 0.03187 -0.07216 0.00000 -0.00002 0.13818 36 37 38 39 40 O O O O O Eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S 0.00833 0.00157 0.00140 -0.01294 0.01335 2 2S -0.02231 0.00064 -0.00836 0.02454 -0.02679 3 2PX 0.07209 -0.14650 0.06573 0.10773 -0.26159 4 2PY 0.02889 -0.02824 0.19003 -0.06199 0.08044 5 2PZ 0.07289 -0.21882 -0.01473 -0.07733 0.14974 6 3S -0.00858 -0.04621 0.01565 0.06979 -0.05647 7 3PX 0.03467 -0.05228 0.02140 0.06685 -0.21430 8 3PY 0.00703 0.02671 0.05530 -0.06265 0.03311 9 3PZ 0.03576 -0.08817 -0.01113 -0.04911 0.11545 10 4XX 0.00404 0.00652 -0.00653 0.00236 -0.00661 11 4YY 0.00126 -0.00334 0.02105 -0.00185 0.00182 12 4ZZ -0.00332 -0.00152 -0.01063 -0.00495 0.00610 13 4XY -0.00194 0.00373 0.00367 -0.00536 0.00226 14 4XZ -0.00270 0.00275 -0.00449 0.01141 -0.00600 15 4YZ -0.00260 0.00791 -0.00110 0.00085 -0.00136 16 2 C 1S 0.00464 -0.00715 -0.00600 -0.00321 0.00760 17 2S -0.00898 0.01883 0.01693 0.00825 -0.01061 18 2PX -0.15280 0.11124 -0.03086 -0.01512 0.06439 19 2PY -0.00848 0.01627 -0.26997 0.06317 0.01228 20 2PZ 0.00376 0.21045 -0.02777 0.04126 -0.04989 21 3S -0.02713 0.04958 0.00458 0.01193 -0.08246 22 3PX -0.08210 0.06699 -0.02647 -0.01011 0.03323 23 3PY 0.00289 0.00701 -0.13436 0.04401 0.02243 24 3PZ 0.00713 0.11142 -0.02323 -0.00286 -0.01926 25 4XX 0.00659 0.00250 -0.00612 0.00783 -0.01451 26 4YY -0.00017 0.00073 0.01200 -0.00201 0.00377 27 4ZZ -0.00371 -0.00669 -0.00848 -0.00561 0.01197 28 4XY -0.00938 0.00668 0.00336 -0.00079 0.00419 29 4XZ -0.00403 0.00619 -0.00162 0.00110 -0.00055 30 4YZ 0.00066 0.01336 0.00240 -0.00168 -0.00092 31 3 C 1S -0.00464 0.00715 -0.00600 -0.00321 -0.00759 32 2S 0.00897 -0.01884 0.01693 0.00825 0.01059 33 2PX 0.15281 -0.11122 -0.03084 -0.01511 -0.06444 34 2PY -0.00851 0.01625 0.26997 -0.06318 0.01229 35 2PZ -0.00376 -0.21045 -0.02780 0.04124 0.04986 36 3S 0.02713 -0.04958 0.00458 0.01193 0.08237 37 3PX 0.08210 -0.06698 -0.02646 -0.01010 -0.03325 38 3PY 0.00287 0.00699 0.13436 -0.04401 0.02245 39 3PZ -0.00713 -0.11142 -0.02324 -0.00287 0.01923 40 4XX -0.00659 -0.00250 -0.00613 0.00782 0.01452 41 4YY 0.00017 -0.00074 0.01200 -0.00201 -0.00377 42 4ZZ 0.00371 0.00669 -0.00848 -0.00560 -0.01197 43 4XY -0.00938 0.00668 -0.00336 0.00079 0.00420 44 4XZ 0.00403 -0.00619 -0.00162 0.00110 0.00056 45 4YZ 0.00066 0.01335 -0.00240 0.00168 -0.00092 46 4 C 1S -0.00833 -0.00157 0.00140 -0.01294 -0.01334 47 2S 0.02231 -0.00064 -0.00835 0.02454 0.02677 48 2PX -0.07211 0.14647 0.06574 0.10773 0.26164 49 2PY 0.02892 -0.02824 -0.19003 0.06200 0.08046 50 2PZ -0.07287 0.21882 -0.01472 -0.07732 -0.14974 51 3S 0.00858 0.04621 0.01566 0.06979 0.05651 52 3PX -0.03467 0.05227 0.02140 0.06686 0.21432 53 3PY 0.00703 0.02671 -0.05530 0.06266 0.03315 54 3PZ -0.03575 0.08818 -0.01113 -0.04910 -0.11548 55 4XX -0.00404 -0.00652 -0.00654 0.00236 0.00661 56 4YY -0.00127 0.00334 0.02105 -0.00185 -0.00182 57 4ZZ 0.00332 0.00152 -0.01063 -0.00495 -0.00610 58 4XY -0.00194 0.00373 -0.00367 0.00536 0.00226 59 4XZ 0.00270 -0.00275 -0.00449 0.01141 0.00599 60 4YZ -0.00260 0.00791 0.00111 -0.00085 -0.00136 61 5 C 1S -0.00563 -0.00159 -0.00440 0.00855 0.00570 62 2S 0.01409 0.01626 0.01510 -0.00724 -0.01367 63 2PX -0.00126 -0.05412 -0.01186 0.26888 0.18926 64 2PY -0.00343 -0.01736 0.21747 0.00211 0.02685 65 2PZ 0.05872 -0.19805 0.01167 -0.08591 -0.03633 66 3S 0.01894 -0.08279 0.00604 -0.06365 0.02569 67 3PX -0.01691 -0.00126 -0.00418 0.17110 0.12799 68 3PY -0.00375 -0.04637 0.07765 0.00612 0.05781 69 3PZ 0.01859 -0.02453 0.01529 -0.04377 -0.05449 70 4XX -0.00035 -0.00214 -0.00235 -0.00031 -0.00260 71 4YY -0.00066 0.00099 0.00965 -0.00104 -0.00290 72 4ZZ 0.00204 -0.00376 -0.00974 0.00653 0.00803 73 4XY -0.00032 0.00446 0.00060 0.00713 -0.01348 74 4XZ 0.00394 -0.00629 -0.00529 -0.00253 -0.00678 75 4YZ -0.00521 0.01618 0.00470 -0.00518 0.00061 76 6 C 1S 0.00563 0.00159 -0.00440 0.00855 -0.00570 77 2S -0.01409 -0.01627 0.01509 -0.00724 0.01367 78 2PX 0.00123 0.05411 -0.01185 0.26889 -0.18944 79 2PY -0.00339 -0.01734 -0.21747 -0.00211 0.02688 80 2PZ -0.05872 0.19806 0.01168 -0.08591 0.03642 81 3S -0.01893 0.08279 0.00605 -0.06365 -0.02570 82 3PX 0.01690 0.00126 -0.00418 0.17111 -0.12814 83 3PY -0.00373 -0.04636 -0.07766 -0.00612 0.05783 84 3PZ -0.01859 0.02453 0.01529 -0.04378 0.05458 85 4XX 0.00035 0.00214 -0.00235 -0.00031 0.00260 86 4YY 0.00066 -0.00100 0.00965 -0.00104 0.00290 87 4ZZ -0.00204 0.00376 -0.00974 0.00653 -0.00803 88 4XY -0.00032 0.00446 -0.00060 -0.00713 -0.01347 89 4XZ -0.00394 0.00629 -0.00529 -0.00253 0.00677 90 4YZ -0.00521 0.01618 -0.00470 0.00518 0.00061 91 7 H 1S 0.01493 -0.02979 0.15642 -0.02272 0.02018 92 2S 0.01822 -0.04248 0.17273 -0.02419 0.04836 93 8 H 1S 0.09803 -0.02593 -0.04327 0.04241 -0.08356 94 2S 0.09493 -0.02514 -0.04673 0.04276 -0.10276 95 9 H 1S -0.09803 0.02595 -0.04330 0.04240 0.08358 96 2S -0.09493 0.02516 -0.04677 0.04276 0.10282 97 10 H 1S -0.01495 0.02976 0.15643 -0.02272 -0.02019 98 2S -0.01824 0.04246 0.17273 -0.02419 -0.04837 99 11 H 1S 0.04501 -0.12969 -0.07678 0.02526 0.02834 100 2S 0.04279 -0.16009 -0.08733 0.02213 0.04489 101 12 H 1S -0.04500 0.12970 -0.07677 0.02526 -0.02833 102 2S -0.04278 0.16011 -0.08731 0.02214 -0.04489 103 13 C 1S -0.02811 -0.00908 0.00005 0.00738 0.00320 104 2S 0.06340 0.02174 0.00184 -0.02132 -0.00197 105 2PX -0.06183 -0.02459 0.05204 0.06479 0.06581 106 2PY 0.01674 0.00568 -0.06286 -0.02472 0.00233 107 2PZ 0.04909 0.01975 -0.03170 -0.02878 -0.08581 108 3S 0.09261 0.02114 0.00418 0.00226 -0.02118 109 3PX -0.07206 -0.04383 0.03753 0.05213 0.05105 110 3PY -0.01196 0.00504 -0.01515 -0.00543 -0.04369 111 3PZ 0.01566 -0.01212 -0.02392 -0.01898 -0.05125 112 4XX -0.00886 -0.00254 0.00148 0.01077 -0.00786 113 4YY -0.00599 -0.00209 0.00265 -0.00081 0.00127 114 4ZZ 0.01154 0.00353 -0.00436 -0.00764 0.00485 115 4XY -0.01009 -0.00335 -0.00113 0.00056 0.00410 116 4XZ 0.00530 0.00188 -0.00245 -0.00767 0.00825 117 4YZ -0.00130 -0.00022 0.00304 0.00174 -0.00643 118 14 C 1S 0.02811 0.00908 0.00006 0.00738 -0.00322 119 2S -0.06340 -0.02174 0.00183 -0.02132 0.00202 120 2PX 0.06183 0.02457 0.05206 0.06479 -0.06605 121 2PY 0.01674 0.00567 0.06286 0.02472 0.00227 122 2PZ -0.04908 -0.01973 -0.03170 -0.02877 0.08603 123 3S -0.09262 -0.02114 0.00415 0.00225 0.02130 124 3PX 0.07206 0.04382 0.03755 0.05214 -0.05122 125 3PY -0.01196 0.00503 0.01515 0.00544 -0.04376 126 3PZ -0.01565 0.01213 -0.02391 -0.01898 0.05139 127 4XX 0.00886 0.00254 0.00148 0.01078 0.00787 128 4YY 0.00599 0.00209 0.00266 -0.00081 -0.00127 129 4ZZ -0.01154 -0.00353 -0.00436 -0.00764 -0.00486 130 4XY -0.01009 -0.00335 0.00113 -0.00056 0.00409 131 4XZ -0.00530 -0.00188 -0.00245 -0.00767 -0.00825 132 4YZ -0.00130 -0.00022 -0.00304 -0.00174 -0.00642 133 15 H 1S 0.03696 0.00887 -0.02567 -0.03206 0.05693 134 2S 0.01607 -0.01068 -0.03065 -0.04242 0.09859 135 16 H 1S -0.03696 -0.00887 -0.02568 -0.03206 -0.05697 136 2S -0.01607 0.01069 -0.03066 -0.04242 -0.09867 137 17 H 1S -0.02904 -0.11871 -0.05357 -0.01890 0.06557 138 2S -0.02121 -0.12422 -0.05988 -0.04917 0.10788 139 18 H 1S 0.02906 0.11871 -0.05353 -0.01890 -0.06559 140 2S 0.02124 0.12422 -0.05984 -0.04916 -0.10790 141 19 C 1S 0.00000 0.00000 0.00621 0.00533 -0.00001 142 2S 0.00000 0.00000 -0.01556 -0.01467 0.00002 143 2PX 0.00001 0.00000 -0.00823 -0.05051 -0.00004 144 2PY 0.10184 0.01906 0.00001 0.00000 -0.03314 145 2PZ -0.00001 -0.00001 0.06962 0.11480 0.00003 146 3S 0.00000 0.00000 -0.01864 -0.01753 0.00002 147 3PX 0.00000 0.00000 0.00534 -0.01871 0.00002 148 3PY 0.00617 -0.00207 0.00000 0.00000 -0.04265 149 3PZ 0.00000 0.00000 0.01477 0.00286 -0.00001 150 4XX 0.00000 0.00000 -0.00655 -0.01595 -0.00001 151 4YY 0.00000 0.00000 0.00247 0.00581 0.00000 152 4ZZ 0.00000 0.00000 0.00533 0.01160 0.00000 153 4XY -0.01950 -0.00617 0.00000 0.00000 -0.00524 154 4XZ 0.00000 0.00000 0.00635 0.01626 0.00001 155 4YZ 0.01355 0.00623 0.00000 0.00000 0.00904 156 20 O 1S 0.01644 0.00225 -0.00291 0.00339 -0.00912 157 2S -0.03498 -0.00670 0.00601 -0.00398 0.02172 158 2PX -0.15367 -0.06795 0.05098 0.14020 -0.09551 159 2PY -0.22680 -0.06382 0.03333 0.02710 -0.02448 160 2PZ 0.26619 0.10466 -0.05281 -0.18919 0.11208 161 3S -0.05340 0.00882 0.01071 -0.03364 0.05324 162 3PX -0.11553 -0.05268 0.03705 0.10660 -0.06920 163 3PY -0.15535 -0.04721 0.02442 0.03022 -0.02286 164 3PZ 0.18578 0.07147 -0.03389 -0.12843 0.09011 165 4XX 0.00406 0.00093 -0.00258 -0.00356 -0.00380 166 4YY 0.01146 0.00267 -0.00179 -0.00220 0.00203 167 4ZZ -0.00766 -0.00327 0.00291 0.00935 0.00004 168 4XY 0.00719 0.00337 -0.00106 -0.00469 0.00351 169 4XZ 0.00203 0.00107 0.00090 -0.00013 0.00308 170 4YZ -0.00739 -0.00312 0.00243 0.00626 -0.00414 171 21 O 1S -0.01645 -0.00225 -0.00292 0.00339 0.00913 172 2S 0.03498 0.00670 0.00601 -0.00398 -0.02173 173 2PX 0.15365 0.06794 0.05100 0.14022 0.09570 174 2PY -0.22682 -0.06382 -0.03336 -0.02712 -0.02447 175 2PZ -0.26617 -0.10464 -0.05285 -0.18923 -0.11234 176 3S 0.05341 -0.00882 0.01072 -0.03364 -0.05326 177 3PX 0.11552 0.05267 0.03706 0.10662 0.06936 178 3PY -0.15537 -0.04721 -0.02444 -0.03024 -0.02284 179 3PZ -0.18577 -0.07145 -0.03393 -0.12846 -0.09032 180 4XX -0.00406 -0.00093 -0.00258 -0.00356 0.00381 181 4YY -0.01146 -0.00267 -0.00179 -0.00220 -0.00203 182 4ZZ 0.00766 0.00327 0.00291 0.00935 -0.00004 183 4XY 0.00719 0.00337 0.00107 0.00469 0.00351 184 4XZ -0.00203 -0.00108 0.00090 -0.00013 -0.00308 185 4YZ -0.00739 -0.00312 -0.00243 -0.00626 -0.00414 186 22 H 1S 0.00001 0.00001 -0.04781 -0.11326 -0.00006 187 2S 0.00001 0.00001 -0.05322 -0.13720 -0.00012 188 23 H 1S 0.00000 -0.00001 0.04453 0.09021 0.00004 189 2S 0.00000 -0.00001 0.05240 0.13790 0.00005 41 42 43 44 45 O V V V V Eigenvalues -- -0.19051 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00526 -0.02783 0.01040 -0.02659 0.00914 2 2S 0.01904 0.04872 -0.04251 0.04839 -0.02014 3 2PX -0.04897 0.29131 -0.02486 -0.03291 -0.17700 4 2PY 0.00444 -0.09086 0.01665 0.08389 0.07809 5 2PZ 0.01308 -0.17755 -0.00088 0.01122 0.12583 6 3S -0.02439 0.21196 0.03637 0.33488 -0.05967 7 3PX -0.02184 0.37342 -0.04537 -0.01896 -0.16828 8 3PY 0.02784 -0.10330 0.00022 0.14689 0.16188 9 3PZ 0.03421 -0.21157 -0.02565 0.06732 0.27872 10 4XX -0.00180 -0.00834 0.00239 -0.00052 0.01077 11 4YY 0.00211 -0.00243 -0.00417 -0.00943 -0.00295 12 4ZZ -0.00324 0.00201 0.00512 0.00484 -0.00555 13 4XY 0.00074 0.00666 0.00009 -0.00460 -0.00761 14 4XZ 0.01064 -0.00181 -0.02051 0.00521 0.01015 15 4YZ -0.00187 -0.00214 0.00100 0.00181 0.00536 16 2 C 1S -0.01252 0.00843 0.01423 -0.05479 -0.02470 17 2S 0.02809 -0.02007 -0.02700 0.07343 0.02681 18 2PX 0.04465 -0.00879 -0.03098 -0.02566 0.01195 19 2PY 0.00139 0.02693 -0.02455 0.06471 0.06937 20 2PZ 0.02157 -0.03615 -0.04196 -0.12764 -0.00595 21 3S 0.08928 -0.04309 -0.14080 0.81080 0.42694 22 3PX 0.00911 -0.01206 -0.00957 -0.07742 -0.03876 23 3PY 0.02201 0.01265 -0.05870 0.21440 0.15346 24 3PZ 0.02239 -0.05435 -0.04670 -0.32513 -0.01133 25 4XX -0.00537 0.01872 0.00160 -0.00644 -0.01586 26 4YY 0.00279 -0.00610 -0.00038 0.00135 0.00291 27 4ZZ 0.00249 -0.01172 0.00114 -0.00734 0.00782 28 4XY 0.00045 0.00090 -0.00141 0.00219 -0.00003 29 4XZ 0.00228 0.00405 -0.00232 0.00375 -0.00002 30 4YZ 0.00074 -0.00588 -0.00174 0.00940 0.00333 31 3 C 1S -0.01253 0.00843 -0.01422 -0.05479 0.02468 32 2S 0.02811 -0.02008 0.02700 0.07343 -0.02678 33 2PX 0.04458 -0.00879 0.03098 -0.02565 -0.01204 34 2PY -0.00137 -0.02693 -0.02456 -0.06469 0.06935 35 2PZ 0.02163 -0.03617 0.04194 -0.12765 0.00597 36 3S 0.08938 -0.04314 0.14077 0.81083 -0.42660 37 3PX 0.00907 -0.01205 0.00958 -0.07737 0.03848 38 3PY -0.02199 -0.01266 -0.05871 -0.21433 0.15333 39 3PZ 0.02240 -0.05437 0.04667 -0.32516 0.01138 40 4XX -0.00535 0.01872 -0.00159 -0.00644 0.01585 41 4YY 0.00279 -0.00610 0.00038 0.00135 -0.00291 42 4ZZ 0.00248 -0.01172 -0.00115 -0.00734 -0.00782 43 4XY -0.00045 -0.00090 -0.00141 -0.00219 -0.00004 44 4XZ 0.00228 0.00405 0.00232 0.00375 0.00002 45 4YZ -0.00074 0.00588 -0.00174 -0.00940 0.00333 46 4 C 1S -0.00528 -0.02783 -0.01041 -0.02659 -0.00913 47 2S 0.01907 0.04870 0.04253 0.04839 0.02012 48 2PX -0.04868 0.29130 0.02497 -0.03290 0.17701 49 2PY -0.00435 0.09086 0.01669 -0.08389 0.07815 50 2PZ 0.01291 -0.17753 0.00082 0.01120 -0.12584 51 3S -0.02432 0.21199 -0.03629 0.33487 0.05955 52 3PX -0.02159 0.37341 0.04552 -0.01895 0.16834 53 3PY -0.02781 0.10332 0.00026 -0.14691 0.16208 54 3PZ 0.03407 -0.21154 0.02556 0.06728 -0.27874 55 4XX -0.00179 -0.00834 -0.00239 -0.00052 -0.01077 56 4YY 0.00211 -0.00244 0.00417 -0.00943 0.00296 57 4ZZ -0.00325 0.00201 -0.00511 0.00484 0.00554 58 4XY -0.00074 -0.00666 0.00009 0.00460 -0.00762 59 4XZ 0.01064 -0.00182 0.02051 0.00521 -0.01015 60 4YZ 0.00187 0.00214 0.00101 -0.00182 0.00537 61 5 C 1S -0.00218 0.00427 0.00497 -0.02227 -0.02042 62 2S 0.00137 -0.01118 -0.00502 0.05015 0.04524 63 2PX 0.15102 -0.16806 0.23521 0.01648 -0.20727 64 2PY 0.02633 -0.03586 0.00129 -0.02030 0.01419 65 2PZ -0.07716 0.06515 -0.11314 0.04496 0.08042 66 3S -0.00286 -0.03433 -0.02702 0.19021 0.19015 67 3PX 0.13443 -0.22132 0.30284 0.07390 -0.33362 68 3PY 0.02424 -0.01853 0.05340 -0.04066 -0.07067 69 3PZ -0.07261 0.08805 -0.15223 0.11425 0.19119 70 4XX 0.00036 -0.00748 -0.00040 -0.00271 -0.00383 71 4YY 0.00005 -0.00489 0.00188 0.00452 -0.00762 72 4ZZ -0.00356 0.01288 0.00099 -0.00463 0.00879 73 4XY 0.00615 -0.01705 -0.01283 0.00414 0.00698 74 4XZ 0.00249 -0.01012 0.00094 -0.00252 -0.00479 75 4YZ -0.00166 0.00152 0.00534 0.00837 -0.00501 76 6 C 1S -0.00219 0.00427 -0.00497 -0.02227 0.02044 77 2S 0.00139 -0.01118 0.00502 0.05014 -0.04527 78 2PX 0.15079 -0.16799 -0.23527 0.01650 0.20721 79 2PY -0.02629 0.03585 0.00129 0.02030 0.01417 80 2PZ -0.07711 0.06512 0.11316 0.04496 -0.08047 81 3S -0.00289 -0.03432 0.02700 0.19018 -0.19043 82 3PX 0.13428 -0.22123 -0.30292 0.07394 0.33353 83 3PY -0.02417 0.01851 0.05340 0.04064 -0.07073 84 3PZ -0.07254 0.08800 0.15226 0.11425 -0.19129 85 4XX 0.00036 -0.00748 0.00040 -0.00271 0.00383 86 4YY 0.00006 -0.00489 -0.00188 0.00452 0.00762 87 4ZZ -0.00357 0.01288 -0.00098 -0.00463 -0.00878 88 4XY -0.00617 0.01706 -0.01283 -0.00414 0.00698 89 4XZ 0.00250 -0.01012 -0.00094 -0.00252 0.00479 90 4YZ 0.00166 -0.00152 0.00534 -0.00837 -0.00501 91 7 H 1S 0.01006 -0.01404 -0.01526 -0.03105 -0.01494 92 2S 0.00753 -0.06145 -0.01899 -0.43940 -0.14694 93 8 H 1S -0.02474 0.05664 0.00839 -0.01520 -0.06048 94 2S -0.07232 0.17612 0.08807 -0.38031 -0.35326 95 9 H 1S -0.02465 0.05664 -0.00837 -0.01520 0.06044 96 2S -0.07221 0.17614 -0.08799 -0.38030 0.35274 97 10 H 1S 0.01004 -0.01405 0.01526 -0.03105 0.01496 98 2S 0.00748 -0.06146 0.01899 -0.43941 0.14721 99 11 H 1S -0.00751 0.01416 0.01209 -0.03186 -0.00847 100 2S 0.00224 0.06323 0.04539 -0.35483 -0.11088 101 12 H 1S -0.00755 0.01416 -0.01208 -0.03185 0.00849 102 2S 0.00218 0.06325 -0.04536 -0.35482 0.11127 103 13 C 1S 0.01540 0.01253 -0.04275 -0.03552 -0.05562 104 2S -0.03324 -0.03733 0.09866 0.06354 0.11711 105 2PX 0.21259 0.14641 -0.24255 -0.04332 -0.03569 106 2PY -0.06649 -0.02704 0.07025 0.09703 0.10483 107 2PZ -0.19739 -0.09826 0.23160 -0.07922 0.06540 108 3S -0.09782 -0.00907 0.17567 0.51315 0.46463 109 3PX 0.16605 0.16574 -0.37681 -0.06516 -0.12664 110 3PY -0.06749 -0.00714 0.21103 0.23041 0.23589 111 3PZ -0.13179 -0.10725 0.15614 -0.15868 -0.12294 112 4XX -0.01090 0.00741 -0.00214 -0.00634 -0.01313 113 4YY -0.00048 -0.00140 -0.00199 0.00073 0.00058 114 4ZZ 0.01341 0.00072 -0.00930 -0.00030 -0.00214 115 4XY -0.01253 -0.01299 -0.01124 0.00282 0.00085 116 4XZ 0.00001 -0.01007 -0.00280 -0.00198 -0.00468 117 4YZ 0.01078 0.01229 0.01049 0.00173 -0.00008 118 14 C 1S 0.01540 0.01252 0.04276 -0.03551 0.05562 119 2S -0.03325 -0.03730 -0.09868 0.06351 -0.11710 120 2PX 0.21252 0.14631 0.24261 -0.04330 0.03571 121 2PY 0.06649 0.02701 0.07026 -0.09702 0.10483 122 2PZ -0.19728 -0.09816 -0.23162 -0.07924 -0.06534 123 3S -0.09782 -0.00905 -0.17571 0.51313 -0.46460 124 3PX 0.16600 0.16561 0.37688 -0.06512 0.12679 125 3PY 0.06744 0.00707 0.21103 -0.23034 0.23585 126 3PZ -0.13172 -0.10719 -0.15616 -0.15867 0.12307 127 4XX -0.01089 0.00741 0.00214 -0.00634 0.01313 128 4YY -0.00048 -0.00140 0.00199 0.00073 -0.00058 129 4ZZ 0.01340 0.00072 0.00930 -0.00030 0.00215 130 4XY 0.01253 0.01300 -0.01124 -0.00282 0.00085 131 4XZ 0.00000 -0.01008 0.00279 -0.00198 0.00468 132 4YZ -0.01079 -0.01229 0.01049 -0.00173 -0.00007 133 15 H 1S 0.02334 -0.03617 -0.06705 -0.00914 -0.03292 134 2S 0.06036 -0.08349 -0.30329 -0.61204 -0.55389 135 16 H 1S 0.02328 -0.03620 0.06705 -0.00914 0.03294 136 2S 0.06025 -0.08360 0.30329 -0.61193 0.55404 137 17 H 1S 0.00772 -0.02715 0.00748 -0.03821 0.02885 138 2S -0.00159 -0.12741 0.03823 -0.80720 -0.15986 139 18 H 1S 0.00765 -0.02715 -0.00749 -0.03821 -0.02884 140 2S -0.00171 -0.12742 -0.03828 -0.80719 0.15982 141 19 C 1S 0.01259 0.00370 0.00000 -0.02421 0.00001 142 2S -0.03915 -0.00989 0.00000 0.04997 -0.00002 143 2PX 0.06704 -0.00599 0.00000 -0.00154 -0.00003 144 2PY -0.00002 -0.00002 0.11140 0.00001 0.23891 145 2PZ -0.05253 0.01233 0.00000 0.01881 -0.00003 146 3S -0.04482 -0.01619 0.00000 0.26761 -0.00020 147 3PX -0.03405 -0.01226 0.00001 0.04388 -0.00011 148 3PY -0.00002 -0.00003 0.17661 0.00003 0.61377 149 3PZ 0.02465 -0.01996 -0.00001 0.07391 -0.00008 150 4XX 0.01673 0.00258 0.00000 -0.00503 0.00000 151 4YY -0.00644 -0.00085 0.00000 -0.00201 0.00000 152 4ZZ -0.00611 0.00134 0.00000 -0.00246 0.00000 153 4XY 0.00000 0.00000 0.01134 0.00000 0.01855 154 4XZ -0.01481 -0.00080 0.00000 -0.00336 0.00000 155 4YZ 0.00001 0.00000 -0.00442 0.00000 0.00614 156 20 O 1S -0.00443 0.00330 0.01724 0.00686 0.04751 157 2S 0.00537 -0.00138 -0.03496 -0.00026 -0.08543 158 2PX -0.15726 -0.03348 0.06700 0.00118 -0.01754 159 2PY 0.01653 0.00729 0.04075 0.00029 0.07657 160 2PZ 0.22774 0.08493 -0.07227 0.02206 -0.01645 161 3S 0.01805 -0.05571 -0.11880 -0.09212 -0.47769 162 3PX -0.13754 -0.02801 0.04518 0.01874 -0.09595 163 3PY 0.02174 0.02277 0.03193 -0.02891 0.13531 164 3PZ 0.18738 0.09192 -0.10365 0.03327 -0.01809 165 4XX -0.00402 -0.00161 0.01856 0.00836 0.02608 166 4YY -0.00253 0.00198 0.00010 0.00586 0.00079 167 4ZZ -0.00013 0.00502 -0.00519 0.00616 0.01172 168 4XY 0.00711 -0.00057 -0.00178 -0.00426 0.00240 169 4XZ -0.00123 0.00053 0.00292 0.00252 0.00577 170 4YZ -0.00379 0.00122 0.00134 -0.00270 -0.00049 171 21 O 1S -0.00442 0.00331 -0.01724 0.00685 -0.04749 172 2S 0.00535 -0.00139 0.03495 -0.00025 0.08540 173 2PX -0.15715 -0.03346 -0.06700 0.00118 0.01761 174 2PY -0.01654 -0.00730 0.04075 -0.00028 0.07655 175 2PZ 0.22760 0.08490 0.07229 0.02207 0.01648 176 3S 0.01799 -0.05573 0.11877 -0.09206 0.47747 177 3PX -0.13747 -0.02799 -0.04518 0.01874 0.09606 178 3PY -0.02175 -0.02277 0.03193 0.02892 0.13524 179 3PZ 0.18727 0.09187 0.10368 0.03328 0.01815 180 4XX -0.00401 -0.00161 -0.01856 0.00835 -0.02608 181 4YY -0.00254 0.00198 -0.00010 0.00586 -0.00079 182 4ZZ -0.00013 0.00502 0.00519 0.00616 -0.01172 183 4XY -0.00710 0.00057 -0.00178 0.00426 0.00240 184 4XZ -0.00123 0.00053 -0.00292 0.00252 -0.00578 185 4YZ 0.00379 -0.00122 0.00134 0.00270 -0.00049 186 22 H 1S 0.10158 0.00930 0.00000 -0.00454 0.00000 187 2S 0.20299 0.04200 -0.00001 -0.11455 0.00015 188 23 H 1S -0.06863 -0.00371 0.00000 -0.01650 0.00000 189 2S -0.08059 -0.00150 0.00000 -0.25713 0.00019 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11965 0.13058 0.13383 0.14566 1 1 C 1S 0.00073 0.01269 0.02935 -0.03312 0.00925 2 2S -0.00706 -0.02566 -0.04279 0.04901 -0.01060 3 2PX 0.00274 -0.05734 -0.02778 0.10627 0.09215 4 2PY 0.03239 -0.05323 -0.09086 0.11850 -0.12977 5 2PZ 0.02941 0.00669 0.00143 -0.06323 -0.06821 6 3S 0.03740 -0.13482 -0.42117 0.60982 -0.21391 7 3PX -0.10418 -0.09740 -0.04142 0.20857 0.16326 8 3PY 0.12202 -0.17186 -0.28540 0.36154 -0.41644 9 3PZ 0.08981 0.14251 0.09926 0.05626 -0.06597 10 4XX -0.00616 -0.00254 -0.00028 -0.01177 -0.00480 11 4YY 0.00152 0.00836 0.01058 0.00097 0.00370 12 4ZZ 0.00385 -0.00194 -0.00336 0.00412 0.00137 13 4XY -0.00611 -0.00277 -0.00005 0.00301 0.01106 14 4XZ -0.00073 -0.00458 -0.00074 0.00075 -0.00220 15 4YZ 0.00886 -0.00204 -0.00200 0.00260 -0.00308 16 2 C 1S 0.03719 -0.00444 -0.00012 -0.05304 -0.02584 17 2S -0.04921 -0.01089 -0.00892 0.03704 0.04194 18 2PX 0.17728 0.00089 0.01685 -0.01346 0.01034 19 2PY -0.03662 0.02100 0.01264 0.02199 -0.05923 20 2PZ -0.04590 -0.09441 -0.03331 -0.12574 -0.01912 21 3S -0.60863 0.20196 0.10606 1.06632 0.28329 22 3PX 0.50175 0.04398 0.02173 -0.03302 -0.03868 23 3PY -0.19702 0.09719 0.09897 -0.15691 -0.09415 24 3PZ -0.14728 -0.25349 -0.09435 -0.36942 -0.11232 25 4XX 0.01384 -0.00186 -0.00191 0.00088 0.00497 26 4YY -0.00151 -0.00272 -0.00097 -0.00549 -0.01002 27 4ZZ -0.00321 0.00171 0.00367 -0.00710 -0.00089 28 4XY -0.01042 -0.00389 -0.00526 0.00117 0.00028 29 4XZ -0.00729 0.00488 0.00346 0.00107 0.00276 30 4YZ 0.00676 0.00113 -0.00426 -0.00406 -0.00401 31 3 C 1S 0.03720 -0.00445 -0.00012 0.05304 0.02585 32 2S -0.04923 -0.01088 -0.00892 -0.03704 -0.04196 33 2PX 0.17727 0.00090 0.01686 0.01342 -0.01044 34 2PY 0.03669 -0.02101 -0.01263 0.02197 -0.05923 35 2PZ -0.04587 -0.09443 -0.03333 0.12573 0.01918 36 3S -0.60889 0.20222 0.10611 -1.06616 -0.28333 37 3PX 0.50181 0.04403 0.02177 0.03294 0.03844 38 3PY 0.19721 -0.09718 -0.09894 -0.15701 -0.09412 39 3PZ -0.14713 -0.25354 -0.09438 0.36940 0.11249 40 4XX 0.01385 -0.00187 -0.00191 -0.00088 -0.00497 41 4YY -0.00151 -0.00271 -0.00097 0.00549 0.01001 42 4ZZ -0.00322 0.00171 0.00367 0.00710 0.00089 43 4XY 0.01042 0.00389 0.00526 0.00117 0.00027 44 4XZ -0.00729 0.00488 0.00346 -0.00107 -0.00276 45 4YZ -0.00676 -0.00113 0.00426 -0.00406 -0.00401 46 4 C 1S 0.00073 0.01269 0.02935 0.03312 -0.00926 47 2S -0.00705 -0.02566 -0.04279 -0.04901 0.01063 48 2PX 0.00283 -0.05739 -0.02777 -0.10628 -0.09216 49 2PY -0.03234 0.05320 0.09087 0.11850 -0.12979 50 2PZ 0.02934 0.00673 0.00143 0.06323 0.06819 51 3S 0.03736 -0.13482 -0.42122 -0.60982 0.21415 52 3PX -0.10410 -0.09745 -0.04142 -0.20854 -0.16322 53 3PY -0.12195 0.17177 0.28542 0.36158 -0.41654 54 3PZ 0.08965 0.14262 0.09929 -0.05621 0.06593 55 4XX -0.00616 -0.00254 -0.00028 0.01177 0.00480 56 4YY 0.00152 0.00836 0.01058 -0.00097 -0.00369 57 4ZZ 0.00385 -0.00194 -0.00336 -0.00412 -0.00137 58 4XY 0.00610 0.00278 0.00005 0.00301 0.01106 59 4XZ -0.00073 -0.00457 -0.00074 -0.00075 0.00220 60 4YZ -0.00885 0.00204 0.00200 0.00261 -0.00308 61 5 C 1S -0.01383 0.03205 0.02476 0.00696 -0.00054 62 2S 0.02304 -0.05366 -0.02325 -0.00432 -0.01583 63 2PX 0.05339 -0.07395 -0.01663 0.10052 0.15144 64 2PY -0.00398 0.07116 0.06044 0.03909 -0.03835 65 2PZ 0.02446 -0.10529 -0.09649 -0.08512 -0.01521 66 3S 0.16827 -0.61250 -0.45503 -0.15570 0.26806 67 3PX 0.08509 -0.08282 -0.08804 0.10827 0.25753 68 3PY -0.04186 0.22517 0.11322 -0.09487 0.05013 69 3PZ 0.04910 -0.22023 -0.18104 -0.22156 -0.04476 70 4XX -0.00472 0.00251 0.00057 0.00572 -0.00037 71 4YY 0.00298 -0.00255 0.00086 -0.00495 0.00778 72 4ZZ -0.00339 0.00061 0.00590 0.00181 -0.00591 73 4XY 0.00455 -0.00162 -0.00314 -0.00428 -0.00404 74 4XZ 0.00051 0.00226 0.00385 0.00438 0.00349 75 4YZ 0.00342 -0.00883 -0.01199 0.00337 0.00295 76 6 C 1S -0.01383 0.03205 0.02476 -0.00696 0.00055 77 2S 0.02302 -0.05364 -0.02325 0.00432 0.01582 78 2PX 0.05349 -0.07402 -0.01661 -0.10054 -0.15144 79 2PY 0.00399 -0.07116 -0.06043 0.03908 -0.03837 80 2PZ 0.02442 -0.10527 -0.09650 0.08511 0.01520 81 3S 0.16815 -0.61244 -0.45499 0.15560 -0.26827 82 3PX 0.08526 -0.08292 -0.08801 -0.10829 -0.25755 83 3PY 0.04183 -0.22514 -0.11320 -0.09492 0.05002 84 3PZ 0.04904 -0.22021 -0.18103 0.22155 0.04472 85 4XX -0.00471 0.00251 0.00057 -0.00572 0.00037 86 4YY 0.00299 -0.00255 0.00086 0.00495 -0.00778 87 4ZZ -0.00339 0.00061 0.00590 -0.00180 0.00591 88 4XY -0.00455 0.00162 0.00314 -0.00428 -0.00404 89 4XZ 0.00051 0.00226 0.00385 -0.00438 -0.00349 90 4YZ -0.00342 0.00883 0.01199 0.00337 0.00295 91 7 H 1S 0.00516 0.02756 0.03575 0.00928 0.03400 92 2S -0.10595 0.34522 0.59691 -0.69720 0.59353 93 8 H 1S 0.07120 0.00060 -0.00345 0.00931 0.01436 94 2S 1.01675 0.05273 0.03068 -0.22173 -0.01441 95 9 H 1S 0.07123 0.00059 -0.00345 -0.00932 -0.01439 96 2S 1.01699 0.05262 0.03071 0.22159 0.01403 97 10 H 1S 0.00517 0.02756 0.03575 -0.00928 -0.03399 98 2S -0.10584 0.34514 0.59696 0.69722 -0.59373 99 11 H 1S -0.01648 0.02475 0.05261 0.01456 0.00739 100 2S -0.24880 0.75328 0.57838 0.20843 -0.19643 101 12 H 1S -0.01648 0.02475 0.05261 -0.01456 -0.00738 102 2S -0.24878 0.75327 0.57833 -0.20836 0.19664 103 13 C 1S 0.01700 -0.01314 -0.02092 -0.03532 0.01292 104 2S -0.05185 -0.00333 0.05866 0.04737 -0.00552 105 2PX -0.07319 -0.07870 0.02213 0.07290 0.23353 106 2PY 0.01142 0.06188 0.03949 0.01372 0.04605 107 2PZ -0.13402 -0.06390 -0.05428 -0.17415 -0.03257 108 3S -0.07519 0.37130 0.28544 0.59072 -0.34582 109 3PX -0.28635 -0.09075 -0.03609 -0.03184 0.45470 110 3PY -0.05790 0.19979 0.14693 0.06461 0.27749 111 3PZ -0.28781 -0.14013 -0.10158 -0.54842 0.03769 112 4XX 0.00935 0.00469 -0.00385 -0.00530 0.00113 113 4YY -0.01160 -0.00397 0.00450 -0.00683 0.00836 114 4ZZ -0.00143 -0.00129 -0.00116 0.00195 0.00141 115 4XY 0.01160 0.00848 0.00101 0.00189 0.01042 116 4XZ 0.01183 0.00135 -0.00166 -0.00686 -0.00627 117 4YZ 0.01586 0.00298 0.00351 -0.00923 0.00110 118 14 C 1S 0.01703 -0.01316 -0.02092 0.03532 -0.01292 119 2S -0.05192 -0.00330 0.05865 -0.04738 0.00552 120 2PX -0.07318 -0.07870 0.02215 -0.07294 -0.23361 121 2PY -0.01136 -0.06192 -0.03950 0.01373 0.04604 122 2PZ -0.13406 -0.06389 -0.05428 0.17415 0.03247 123 3S -0.07543 0.37147 0.28540 -0.59077 0.34583 124 3PX -0.28627 -0.09075 -0.03605 0.03177 -0.45491 125 3PY 0.05801 -0.19985 -0.14695 0.06465 0.27750 126 3PZ -0.28774 -0.14018 -0.10156 0.54840 -0.03795 127 4XX 0.00935 0.00469 -0.00385 0.00530 -0.00113 128 4YY -0.01160 -0.00397 0.00450 0.00683 -0.00837 129 4ZZ -0.00143 -0.00129 -0.00116 -0.00195 -0.00141 130 4XY -0.01160 -0.00848 -0.00101 0.00189 0.01042 131 4XZ 0.01184 0.00135 -0.00166 0.00687 0.00628 132 4YZ -0.01586 -0.00298 -0.00351 -0.00923 0.00109 133 15 H 1S -0.03778 -0.02221 -0.01708 -0.00600 -0.02944 134 2S -0.34363 -0.46925 -0.37526 -0.74627 0.07277 135 16 H 1S -0.03776 -0.02222 -0.01708 0.00599 0.02940 136 2S -0.34333 -0.46941 -0.37522 0.74628 -0.07311 137 17 H 1S -0.03525 -0.01135 0.00885 -0.01977 -0.00598 138 2S -0.07442 -0.38622 -0.13299 -0.74434 -0.17885 139 18 H 1S -0.03527 -0.01134 0.00885 0.01977 0.00601 140 2S -0.07426 -0.38635 -0.13304 0.74428 0.17922 141 19 C 1S -0.00316 0.05429 -0.10122 0.00000 0.00000 142 2S 0.00896 -0.08100 0.16326 0.00000 0.00001 143 2PX 0.02712 -0.21283 0.19165 -0.00001 0.00002 144 2PY 0.00007 -0.00004 -0.00001 -0.06776 0.30597 145 2PZ 0.00873 -0.11633 0.03258 0.00000 -0.00004 146 3S 0.06209 -0.97864 1.52587 -0.00003 0.00007 147 3PX 0.06524 -0.63860 0.48894 -0.00002 0.00005 148 3PY 0.00019 -0.00012 -0.00003 -0.13607 0.81918 149 3PZ 0.00331 -0.33988 0.10242 -0.00001 -0.00012 150 4XX 0.00533 0.00214 -0.00665 0.00000 0.00000 151 4YY -0.00963 -0.00043 -0.00381 0.00000 0.00000 152 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00000 153 4XY 0.00001 0.00000 0.00000 -0.00362 0.01786 154 4XZ 0.00215 -0.00488 0.00183 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00547 0.01540 156 20 O 1S -0.03292 0.00747 0.00927 -0.00799 0.05794 157 2S 0.05655 -0.01013 0.00260 0.00240 -0.07429 158 2PX -0.12575 -0.01544 -0.02866 0.00983 -0.13118 159 2PY -0.04959 0.00425 0.01263 0.00672 0.06193 160 2PZ -0.06870 -0.01379 0.01909 0.07478 0.03516 161 3S 0.38807 -0.12517 -0.13517 0.15726 -0.76430 162 3PX -0.19662 0.02360 -0.07918 -0.00793 -0.18154 163 3PY -0.11229 0.04957 0.01412 -0.04132 0.18700 164 3PZ -0.12239 0.03476 0.01694 0.09065 0.05684 165 4XX -0.01110 -0.00458 0.01304 -0.00730 0.02296 166 4YY -0.00518 -0.00070 0.00834 -0.00478 0.01415 167 4ZZ -0.00699 0.00599 0.00611 0.00120 0.02700 168 4XY 0.00013 -0.00287 -0.00520 0.00271 0.00141 169 4XZ 0.00288 -0.00842 0.00777 0.00385 0.00706 170 4YZ 0.00217 -0.00109 0.00023 0.00053 -0.00258 171 21 O 1S -0.03294 0.00749 0.00927 0.00798 -0.05796 172 2S 0.05660 -0.01016 0.00259 -0.00239 0.07432 173 2PX -0.12573 -0.01546 -0.02867 -0.00985 0.13110 174 2PY 0.04964 -0.00427 -0.01263 0.00672 0.06196 175 2PZ -0.06870 -0.01379 0.01909 -0.07480 -0.03520 176 3S 0.38834 -0.12535 -0.13522 -0.15720 0.76455 177 3PX -0.19655 0.02356 -0.07920 0.00791 0.18139 178 3PY 0.11237 -0.04962 -0.01414 -0.04131 0.18707 179 3PZ -0.12238 0.03476 0.01694 -0.09067 -0.05690 180 4XX -0.01111 -0.00457 0.01304 0.00730 -0.02296 181 4YY -0.00518 -0.00070 0.00834 0.00478 -0.01415 182 4ZZ -0.00700 0.00600 0.00611 -0.00120 -0.02701 183 4XY -0.00013 0.00287 0.00520 0.00271 0.00141 184 4XZ 0.00288 -0.00842 0.00777 -0.00385 -0.00706 185 4YZ -0.00217 0.00110 -0.00023 0.00053 -0.00258 186 22 H 1S 0.01689 0.04024 -0.03994 0.00000 0.00000 187 2S -0.05523 0.79026 -1.13741 0.00003 -0.00015 188 23 H 1S 0.02150 0.03791 -0.05356 0.00000 0.00001 189 2S -0.02179 1.01282 -0.97430 0.00003 0.00008 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17165 0.17519 0.18002 1 1 C 1S 0.03875 0.02865 0.04002 -0.07662 -0.01474 2 2S -0.06679 -0.02470 -0.04722 0.08637 0.03574 3 2PX -0.03498 -0.03410 0.03606 -0.11284 -0.00567 4 2PY -0.03052 -0.14312 -0.00832 0.06736 0.00100 5 2PZ 0.03282 0.05727 0.03557 -0.03707 -0.02024 6 3S -0.55911 -0.61078 -0.69962 1.35357 0.17834 7 3PX -0.14144 -0.00654 0.14187 -0.28897 -0.01977 8 3PY -0.20854 -0.38635 0.01394 0.23084 0.04152 9 3PZ 0.02797 0.27394 0.09434 -0.10215 -0.03393 10 4XX 0.00244 0.00113 0.00289 -0.00416 -0.01037 11 4YY -0.00340 0.00825 -0.00323 -0.00280 0.00551 12 4ZZ 0.00726 -0.00250 0.00817 -0.00838 0.00292 13 4XY -0.00531 0.00537 -0.00067 -0.00396 -0.00650 14 4XZ 0.00003 -0.00373 0.00168 -0.00431 0.00254 15 4YZ 0.00441 0.00873 0.00159 -0.00135 -0.00440 16 2 C 1S -0.01075 -0.05990 -0.03672 0.05105 -0.02088 17 2S 0.02908 0.06975 0.04086 -0.04434 0.02060 18 2PX 0.16777 -0.00200 0.04067 0.02758 -0.05111 19 2PY -0.01195 -0.10930 0.04022 -0.07658 0.03209 20 2PZ -0.10792 -0.02451 -0.01913 -0.08719 -0.11747 21 3S 0.06469 0.95838 0.64155 -0.93545 0.43668 22 3PX 0.38117 0.03166 0.19216 -0.05704 -0.02930 23 3PY 0.08437 -0.26313 0.22588 -0.37286 0.11605 24 3PZ -0.28518 -0.12401 0.02761 -0.31552 -0.33892 25 4XX -0.00287 0.00092 -0.00004 0.00075 0.00760 26 4YY 0.00658 -0.01881 0.00260 -0.00026 -0.00021 27 4ZZ -0.00428 0.00748 -0.00906 0.01054 -0.01175 28 4XY -0.00818 -0.00199 -0.00510 0.00843 0.00144 29 4XZ -0.00306 0.00184 -0.00617 0.00952 0.00331 30 4YZ 0.00235 -0.00192 -0.00155 0.01453 0.00899 31 3 C 1S -0.01074 0.05986 -0.03674 0.05108 -0.02088 32 2S 0.02905 -0.06970 0.04090 -0.04437 0.02060 33 2PX 0.16777 0.00204 0.04067 0.02758 -0.05109 34 2PY 0.01193 -0.10936 -0.04017 0.07656 -0.03207 35 2PZ -0.10790 0.02449 -0.01915 -0.08716 -0.11748 36 3S 0.06451 -0.95762 0.64200 -0.93603 0.43663 37 3PX 0.38123 -0.03147 0.19218 -0.05707 -0.02923 38 3PY -0.08441 -0.26344 -0.22579 0.37278 -0.11603 39 3PZ -0.28510 0.12402 0.02755 -0.31541 -0.33893 40 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00761 41 4YY 0.00659 0.01881 0.00260 -0.00025 -0.00021 42 4ZZ -0.00428 -0.00749 -0.00905 0.01054 -0.01175 43 4XY 0.00818 -0.00199 0.00510 -0.00844 -0.00144 44 4XZ -0.00306 -0.00185 -0.00617 0.00951 0.00331 45 4YZ -0.00235 -0.00191 0.00155 -0.01453 -0.00899 46 4 C 1S 0.03876 -0.02860 0.04004 -0.07663 -0.01474 47 2S -0.06679 0.02463 -0.04723 0.08638 0.03575 48 2PX -0.03506 0.03416 0.03604 -0.11283 -0.00568 49 2PY 0.03047 -0.14308 0.00839 -0.06740 -0.00098 50 2PZ 0.03287 -0.05724 0.03560 -0.03710 -0.02023 51 3S -0.55913 0.60986 -0.69997 1.35382 0.17827 52 3PX -0.14159 0.00672 0.14184 -0.28900 -0.01978 53 3PY 0.20839 -0.38624 -0.01374 -0.23094 -0.04148 54 3PZ 0.02803 -0.27388 0.09449 -0.10234 -0.03391 55 4XX 0.00245 -0.00113 0.00289 -0.00416 -0.01038 56 4YY -0.00340 -0.00825 -0.00323 -0.00280 0.00551 57 4ZZ 0.00726 0.00252 0.00817 -0.00838 0.00292 58 4XY 0.00532 0.00537 0.00067 0.00396 0.00650 59 4XZ 0.00004 0.00374 0.00168 -0.00431 0.00254 60 4YZ -0.00441 0.00873 -0.00160 0.00136 0.00440 61 5 C 1S -0.01638 -0.04666 -0.02159 0.03047 0.01229 62 2S 0.01240 0.06375 0.03358 -0.05121 0.02413 63 2PX 0.00410 0.02739 -0.01577 0.00055 -0.03377 64 2PY -0.03525 -0.05580 -0.03160 0.05937 0.03638 65 2PZ 0.00910 0.08513 0.00796 -0.01685 -0.08870 66 3S 0.32958 0.90892 0.32066 -0.52059 -0.33666 67 3PX 0.03716 0.13778 -0.00774 0.02157 -0.08921 68 3PY -0.18544 -0.00783 -0.13066 0.27145 0.13033 69 3PZ 0.03137 0.32730 -0.01892 -0.02328 -0.14673 70 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 71 4YY 0.00076 0.00016 0.00344 -0.00457 0.00515 72 4ZZ -0.00532 -0.00328 -0.00519 0.00216 0.00789 73 4XY 0.00299 -0.00103 -0.00292 0.00876 -0.00001 74 4XZ -0.00500 -0.00127 -0.00381 0.00320 0.00111 75 4YZ -0.00219 -0.00103 0.00155 0.00329 -0.00656 76 6 C 1S -0.01638 0.04663 -0.02161 0.03049 0.01229 77 2S 0.01240 -0.06371 0.03361 -0.05124 0.02414 78 2PX 0.00401 -0.02740 -0.01576 0.00054 -0.03377 79 2PY 0.03524 -0.05576 0.03162 -0.05938 -0.03637 80 2PZ 0.00913 -0.08514 0.00801 -0.01689 -0.08868 81 3S 0.32948 -0.90857 0.32110 -0.52100 -0.33659 82 3PX 0.03701 -0.13781 -0.00769 0.02152 -0.08921 83 3PY 0.18547 -0.00764 0.13066 -0.27145 -0.13029 84 3PZ 0.03145 -0.32732 -0.01876 -0.02345 -0.14669 85 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 86 4YY 0.00075 -0.00015 0.00344 -0.00457 0.00515 87 4ZZ -0.00531 0.00328 -0.00519 0.00216 0.00789 88 4XY -0.00299 -0.00103 0.00292 -0.00876 0.00001 89 4XZ -0.00500 0.00126 -0.00381 0.00320 0.00111 90 4YZ 0.00219 -0.00103 -0.00155 -0.00329 0.00656 91 7 H 1S -0.00680 0.05585 -0.00745 -0.03197 0.01184 92 2S 0.46508 0.83295 0.25497 -0.79438 -0.11451 93 8 H 1S 0.02813 -0.00541 0.02547 -0.01993 0.02741 94 2S 0.59846 -0.20466 -0.04642 0.47490 -0.12259 95 9 H 1S 0.02812 0.00544 0.02546 -0.01994 0.02741 96 2S 0.59844 0.20453 -0.04655 0.47501 -0.12256 97 10 H 1S -0.00682 -0.05584 -0.00742 -0.03199 0.01184 98 2S 0.46490 -0.83249 0.25542 -0.79466 -0.11442 99 11 H 1S -0.01827 -0.02216 -0.02947 0.00963 0.03452 100 2S -0.27521 -0.76896 -0.23378 0.42959 0.44770 101 12 H 1S -0.01828 0.02214 -0.02948 0.00964 0.03451 102 2S -0.27516 0.76871 -0.23413 0.42991 0.44760 103 13 C 1S -0.02119 -0.02739 0.02071 -0.01734 0.04300 104 2S 0.02513 0.04253 -0.03564 0.03960 -0.05435 105 2PX 0.12087 -0.09871 -0.00901 0.09305 -0.01688 106 2PY 0.00867 -0.01005 -0.05540 0.04552 -0.10253 107 2PZ 0.16111 -0.05954 0.03312 0.09167 0.04327 108 3S 0.21081 0.33497 -0.28800 0.16573 -0.81955 109 3PX 0.35953 -0.27936 -0.01143 0.20662 -0.05427 110 3PY 0.10547 0.11297 -0.09442 0.06281 -0.41611 111 3PZ 0.38976 -0.26560 0.08975 0.18686 0.11573 112 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 113 4YY 0.00762 -0.01122 0.00107 0.00394 -0.00580 114 4ZZ -0.00235 -0.00077 0.00287 0.00046 0.00628 115 4XY -0.00771 -0.00446 -0.00420 -0.01254 0.00309 116 4XZ -0.01025 0.00107 0.00208 -0.00986 0.01423 117 4YZ -0.02215 -0.00517 0.00049 -0.01222 -0.00690 118 14 C 1S -0.02121 0.02741 0.02069 -0.01733 0.04298 119 2S 0.02515 -0.04257 -0.03560 0.03959 -0.05431 120 2PX 0.12071 0.09867 -0.00908 0.09308 -0.01690 121 2PY -0.00864 -0.00999 0.05540 -0.04552 0.10253 122 2PZ 0.16116 0.05955 0.03308 0.09170 0.04322 123 3S 0.21104 -0.33532 -0.28776 0.16564 -0.81923 124 3PX 0.35919 0.27928 -0.01164 0.20675 -0.05440 125 3PY -0.10529 0.11311 0.09433 -0.06272 0.41607 126 3PZ 0.38979 0.26562 0.08957 0.18701 0.11555 127 4XX -0.00626 0.00131 0.00262 -0.00338 0.00194 128 4YY 0.00762 0.01122 0.00107 0.00394 -0.00580 129 4ZZ -0.00235 0.00077 0.00287 0.00046 0.00628 130 4XY 0.00772 -0.00446 0.00421 0.01254 -0.00308 131 4XZ -0.01025 -0.00107 0.00208 -0.00986 0.01423 132 4YZ 0.02215 -0.00518 -0.00049 0.01222 0.00690 133 15 H 1S 0.04301 -0.00060 0.02147 0.03363 0.07034 134 2S 0.40017 -0.48683 0.35902 0.12535 0.82447 135 16 H 1S 0.04303 0.00062 0.02147 0.03363 0.07033 136 2S 0.40015 0.48712 0.35867 0.12557 0.82410 137 17 H 1S -0.02561 0.01223 -0.01915 -0.01214 -0.06973 138 2S -0.58096 -0.31330 -0.39239 0.08104 -0.69659 139 18 H 1S -0.02561 -0.01225 -0.01915 -0.01213 -0.06973 140 2S -0.58088 0.31289 -0.39254 0.08127 -0.69657 141 19 C 1S 0.00448 0.00000 -0.00742 -0.00629 0.07047 142 2S -0.01557 0.00000 0.00242 -0.00617 -0.10514 143 2PX -0.07331 0.00002 0.12438 0.12098 0.19815 144 2PY 0.00010 -0.17782 0.00004 -0.00003 0.00003 145 2PZ 0.13021 -0.00005 -0.41337 -0.16516 0.12589 146 3S -0.06048 -0.00004 0.09719 0.12777 -0.79487 147 3PX -0.17876 0.00007 0.28646 0.24425 0.66021 148 3PY 0.00027 -0.51168 0.00010 -0.00011 0.00007 149 3PZ 0.35647 -0.00014 -1.09150 -0.39705 0.46942 150 4XX -0.00247 0.00000 -0.00340 -0.00690 0.01578 151 4YY 0.00944 0.00000 -0.00477 0.00670 0.00933 152 4ZZ -0.00309 0.00000 0.00819 -0.00366 -0.01766 153 4XY 0.00001 -0.01323 0.00000 0.00000 0.00000 154 4XZ -0.00537 0.00000 0.00770 0.00050 0.01197 155 4YZ 0.00000 -0.00807 0.00000 0.00000 0.00000 156 20 O 1S 0.04131 -0.02955 0.00054 0.02126 -0.06015 157 2S -0.06299 0.02367 -0.00534 -0.03267 0.07902 158 2PX 0.14663 0.09033 -0.05075 0.07114 0.00157 159 2PY 0.05489 -0.04949 0.02092 0.03335 -0.15640 160 2PZ 0.06710 0.00663 0.04665 0.10610 -0.04966 161 3S -0.52642 0.45463 -0.01359 -0.27114 0.82256 162 3PX 0.28351 0.11351 -0.10732 0.12241 -0.00577 163 3PY 0.13716 -0.13200 0.05286 0.05419 -0.33446 164 3PZ 0.11170 0.02679 0.11822 0.18253 -0.11772 165 4XX 0.01230 -0.01949 -0.00114 0.01186 -0.02083 166 4YY 0.00955 -0.01027 0.00076 0.00215 -0.01447 167 4ZZ 0.01411 -0.01685 -0.00634 0.00637 -0.02862 168 4XY 0.00208 -0.00138 -0.00254 0.00072 0.01102 169 4XZ -0.00268 -0.00320 -0.00602 0.00125 0.00633 170 4YZ -0.00644 0.00312 0.00907 0.00285 0.00411 171 21 O 1S 0.04127 0.02954 0.00052 0.02127 -0.06015 172 2S -0.06294 -0.02366 -0.00533 -0.03267 0.07902 173 2PX 0.14672 -0.09038 -0.05069 0.07111 0.00160 174 2PY -0.05485 -0.04947 -0.02090 -0.03337 0.15640 175 2PZ 0.06708 -0.00665 0.04666 0.10610 -0.04965 176 3S -0.52594 -0.45443 -0.01332 -0.27132 0.82267 177 3PX 0.28363 -0.11360 -0.10726 0.12238 -0.00573 178 3PY -0.13705 -0.13197 -0.05277 -0.05424 0.33449 179 3PZ 0.11166 -0.02681 0.11824 0.18253 -0.11772 180 4XX 0.01228 0.01949 -0.00115 0.01187 -0.02084 181 4YY 0.00954 0.01027 0.00075 0.00215 -0.01447 182 4ZZ 0.01409 0.01684 -0.00635 0.00638 -0.02862 183 4XY -0.00208 -0.00138 0.00254 -0.00072 -0.01102 184 4XZ -0.00269 0.00320 -0.00602 0.00125 0.00633 185 4YZ 0.00644 0.00312 -0.00907 -0.00285 -0.00412 186 22 H 1S -0.00239 -0.00001 -0.04751 -0.03537 0.00266 187 2S 0.48080 -0.00018 -1.27662 -0.69092 0.15225 188 23 H 1S -0.04090 0.00002 0.06371 -0.01914 -0.02197 189 2S -0.43810 0.00022 1.33793 0.40608 -0.24634 56 57 58 59 60 V V V V V Eigenvalues -- 0.19724 0.20300 0.21250 0.24290 0.24319 1 1 C 1S 0.00057 0.05802 -0.01865 0.03487 -0.01103 2 2S -0.01445 -0.11048 0.02463 -0.04211 0.03729 3 2PX 0.00344 -0.02138 -0.01890 0.15752 0.03035 4 2PY -0.07823 -0.07861 0.04651 0.21022 -0.05327 5 2PZ -0.04758 -0.00390 -0.00187 0.12914 -0.03529 6 3S 0.01039 -0.53222 0.30075 -0.60471 -0.08866 7 3PX -0.26915 -0.18464 0.08911 0.65747 0.03966 8 3PY -0.33991 -0.71473 0.20157 1.02239 -0.13355 9 3PZ -0.01899 -0.06262 0.07262 0.59819 -0.43401 10 4XX -0.00408 0.00397 -0.00437 0.00468 0.00322 11 4YY 0.00064 -0.00246 -0.00223 0.00071 -0.00227 12 4ZZ 0.00293 0.01009 0.00200 -0.00083 -0.00225 13 4XY -0.00897 -0.00172 -0.00236 0.00653 -0.00660 14 4XZ 0.00161 0.00982 -0.00093 -0.00058 0.00079 15 4YZ -0.00411 -0.00893 -0.00325 0.00367 -0.02060 16 2 C 1S 0.09118 -0.02790 -0.00938 -0.04486 0.05447 17 2S -0.06292 0.07103 0.00254 0.02868 -0.06278 18 2PX 0.17533 -0.00048 -0.02548 0.10108 -0.20086 19 2PY 0.03144 0.07779 0.01902 0.03597 0.25441 20 2PZ -0.05799 -0.00879 -0.05161 0.06813 0.02419 21 3S -1.81720 0.05381 0.24786 0.99150 -0.89811 22 3PX 0.49524 -0.16649 0.04082 0.64935 -0.80686 23 3PY 0.46499 0.46375 0.02939 0.22761 1.08887 24 3PZ -0.37409 -0.19102 -0.10885 0.64372 0.06726 25 4XX 0.00349 -0.00390 0.00460 -0.00993 -0.00606 26 4YY 0.01318 -0.00020 -0.00162 0.00156 0.02275 27 4ZZ 0.00485 -0.00575 -0.00570 -0.00009 -0.00881 28 4XY 0.00358 -0.00078 0.00328 -0.00835 -0.00654 29 4XZ 0.00232 -0.00509 -0.00017 -0.02503 0.00635 30 4YZ -0.00325 -0.00259 0.00857 -0.01162 -0.00227 31 3 C 1S -0.09118 0.02790 -0.00938 -0.04416 -0.05503 32 2S 0.06292 -0.07103 0.00254 0.02788 0.06314 33 2PX -0.17533 0.00048 -0.02550 0.09846 0.20211 34 2PY 0.03142 0.07779 -0.01900 -0.03902 0.25396 35 2PZ 0.05796 0.00879 -0.05159 0.06858 -0.02329 36 3S 1.81724 -0.05376 0.24795 0.97989 0.91056 37 3PX -0.49526 0.16647 0.04075 0.63866 0.81491 38 3PY 0.46489 0.46372 -0.02933 -0.24083 1.08595 39 3PZ 0.37409 0.19108 -0.10875 0.64503 -0.05899 40 4XX -0.00349 0.00390 0.00460 -0.00999 0.00594 41 4YY -0.01318 0.00020 -0.00162 0.00184 -0.02273 42 4ZZ -0.00485 0.00575 -0.00570 -0.00019 0.00880 43 4XY 0.00358 -0.00078 -0.00328 0.00844 -0.00643 44 4XZ -0.00232 0.00509 -0.00017 -0.02495 -0.00666 45 4YZ -0.00325 -0.00259 -0.00857 0.01164 -0.00213 46 4 C 1S -0.00057 -0.05802 -0.01865 0.03471 0.01146 47 2S 0.01445 0.11048 0.02463 -0.04162 -0.03782 48 2PX -0.00345 0.02138 -0.01890 0.15788 -0.02837 49 2PY -0.07824 -0.07861 -0.04651 -0.20952 -0.05591 50 2PZ 0.04757 0.00389 -0.00189 0.12864 0.03692 51 3S -0.01038 0.53223 0.30072 -0.60536 0.08116 52 3PX 0.26917 0.18468 0.08913 0.65792 -0.03137 53 3PY -0.33994 -0.71474 -0.20155 -1.02058 -0.14640 54 3PZ 0.01898 0.06257 0.07260 0.59255 0.44155 55 4XX 0.00408 -0.00397 -0.00437 0.00472 -0.00317 56 4YY -0.00064 0.00246 -0.00223 0.00069 0.00228 57 4ZZ -0.00293 -0.01010 0.00200 -0.00087 0.00224 58 4XY -0.00897 -0.00172 0.00236 -0.00646 -0.00668 59 4XZ -0.00161 -0.00982 -0.00093 -0.00057 -0.00080 60 4YZ -0.00411 -0.00893 0.00325 -0.00341 -0.02065 61 5 C 1S 0.01355 0.08144 0.00854 0.01346 0.00891 62 2S -0.01506 -0.15594 -0.01269 -0.02832 -0.01003 63 2PX -0.01890 -0.06570 -0.04563 -0.04074 0.11691 64 2PY -0.02538 0.03853 0.02354 0.10154 -0.06141 65 2PZ 0.03706 -0.07640 -0.03238 -0.09054 0.09056 66 3S -0.07303 -0.80296 -0.24615 -0.49081 -0.29656 67 3PX -0.09664 -0.45281 -0.04779 -0.27423 0.33441 68 3PY -0.04517 0.40562 0.14587 0.40789 -0.31376 69 3PZ 0.02046 -0.68195 -0.06208 -0.41175 0.47784 70 4XX 0.00275 -0.00136 0.00256 0.00209 0.00239 71 4YY 0.00809 0.01527 -0.00033 0.00928 0.00680 72 4ZZ -0.00074 0.00357 -0.00316 -0.01505 -0.00904 73 4XY 0.00094 0.00451 0.00132 -0.00566 -0.00498 74 4XZ 0.00206 -0.00025 -0.00112 -0.00852 0.00088 75 4YZ 0.00086 0.00605 0.00086 0.00946 -0.00348 76 6 C 1S -0.01355 -0.08144 0.00855 0.01359 -0.00873 77 2S 0.01505 0.15594 -0.01271 -0.02846 0.00967 78 2PX 0.01890 0.06569 -0.04564 -0.03929 -0.11742 79 2PY -0.02538 0.03852 -0.02354 -0.10071 -0.06268 80 2PZ -0.03708 0.07641 -0.03240 -0.08948 -0.09168 81 3S 0.07298 0.80294 -0.24628 -0.49480 0.29026 82 3PX 0.09661 0.45280 -0.04784 -0.27016 -0.33782 83 3PY -0.04520 0.40555 -0.14589 -0.40372 -0.31886 84 3PZ -0.02050 0.68199 -0.06218 -0.40607 -0.48294 85 4XX -0.00275 0.00136 0.00256 0.00211 -0.00236 86 4YY -0.00809 -0.01527 -0.00033 0.00937 -0.00668 87 4ZZ 0.00074 -0.00357 -0.00316 -0.01517 0.00885 88 4XY 0.00094 0.00451 -0.00132 0.00572 -0.00491 89 4XZ -0.00206 0.00025 -0.00112 -0.00851 -0.00099 90 4YZ 0.00086 0.00605 -0.00086 -0.00942 -0.00360 91 7 H 1S -0.00846 0.03282 -0.01909 -0.00849 -0.02693 92 2S 0.36699 1.00409 -0.35752 -0.93385 0.05934 93 8 H 1S 0.00809 -0.01986 0.01887 0.04187 -0.04895 94 2S 1.16694 -0.37597 -0.02323 0.14285 -0.96303 95 9 H 1S -0.00809 0.01987 0.01887 0.04126 0.04947 96 2S -1.16690 0.37599 -0.02337 0.13044 0.96476 97 10 H 1S 0.00845 -0.03282 -0.01908 -0.00878 0.02682 98 2S -0.36703 -1.00410 -0.35748 -0.93299 -0.07109 99 11 H 1S -0.00210 0.04002 -0.00954 -0.03896 -0.01462 100 2S -0.02021 1.34340 0.25771 0.77666 -0.66877 101 12 H 1S 0.00211 -0.04002 -0.00954 -0.03915 0.01412 102 2S 0.02030 -1.34339 0.25788 0.76853 0.67847 103 13 C 1S -0.05190 -0.00386 0.04857 -0.01475 -0.01214 104 2S 0.07143 0.03031 -0.09898 0.03113 0.03560 105 2PX 0.05299 -0.04200 -0.06703 0.04132 0.02982 106 2PY 0.01395 0.02035 -0.14945 0.03571 0.03124 107 2PZ -0.14408 0.00062 0.03280 0.03395 -0.03684 108 3S 0.84147 -0.21150 -0.67259 0.15623 0.05580 109 3PX -0.08807 -0.06382 -0.07669 -0.00528 0.09246 110 3PY 0.06107 0.31899 -0.25522 0.04082 0.19870 111 3PZ -0.42815 -0.03409 0.02937 0.02910 -0.11191 112 4XX -0.00322 -0.00275 0.00243 -0.00301 -0.00195 113 4YY -0.01198 -0.00214 0.00277 0.00133 0.00172 114 4ZZ -0.00083 0.00234 0.00044 -0.00117 0.00062 115 4XY 0.00185 -0.00137 0.01313 -0.00719 -0.00077 116 4XZ -0.00345 -0.00008 0.00096 -0.00143 -0.00572 117 4YZ -0.00719 -0.00171 0.00855 -0.00369 -0.00261 118 14 C 1S 0.05191 0.00387 0.04856 -0.01493 0.01196 119 2S -0.07144 -0.03032 -0.09897 0.03163 -0.03522 120 2PX -0.05300 0.04200 -0.06704 0.04173 -0.02929 121 2PY 0.01396 0.02036 0.14945 -0.03610 0.03080 122 2PZ 0.14410 -0.00059 0.03277 0.03340 0.03729 123 3S -0.84160 0.21142 -0.67247 0.15747 -0.05389 124 3PX 0.08805 0.06385 -0.07676 -0.00421 -0.09248 125 3PY 0.06116 0.31903 0.25523 -0.04323 0.19821 126 3PZ 0.42820 0.03410 0.02928 0.02734 0.11230 127 4XX 0.00322 0.00275 0.00242 -0.00303 0.00191 128 4YY 0.01198 0.00214 0.00277 0.00134 -0.00171 129 4ZZ 0.00083 -0.00234 0.00044 -0.00117 -0.00063 130 4XY 0.00185 -0.00137 -0.01313 0.00720 -0.00068 131 4XZ 0.00345 0.00008 0.00096 -0.00151 0.00570 132 4YZ -0.00719 -0.00171 -0.00855 0.00373 -0.00256 133 15 H 1S -0.02918 -0.00183 -0.02289 0.00265 -0.01252 134 2S -0.86402 -0.15959 0.60049 -0.08302 -0.27187 135 16 H 1S 0.02919 0.00183 -0.02289 0.00247 0.01256 136 2S 0.86418 0.15969 0.60036 -0.08697 0.27095 137 17 H 1S -0.00073 -0.02880 -0.03636 0.07075 -0.02549 138 2S 0.04333 -0.42280 -0.30475 0.11469 0.15136 139 18 H 1S 0.00073 0.02879 -0.03636 0.07046 0.02638 140 2S -0.04341 0.42274 -0.30465 0.11758 -0.14997 141 19 C 1S 0.00001 0.00000 -0.11819 0.00798 0.00005 142 2S -0.00001 0.00001 0.18984 -0.02419 -0.00015 143 2PX 0.00002 -0.00001 -0.23618 0.03422 0.00022 144 2PY -0.02597 -0.03021 0.00001 0.00038 -0.05934 145 2PZ 0.00000 0.00000 0.00876 0.04435 0.00028 146 3S -0.00007 0.00006 1.61130 -0.09472 -0.00061 147 3PX 0.00007 -0.00004 -0.92926 0.05202 0.00035 148 3PY 0.01397 -0.21540 0.00004 0.00127 -0.20289 149 3PZ 0.00001 -0.00002 -0.10549 0.11789 0.00075 150 4XX 0.00000 0.00000 -0.00112 -0.00294 -0.00002 151 4YY 0.00000 0.00000 -0.02811 0.00801 0.00005 152 4ZZ 0.00000 0.00000 0.02829 -0.00729 -0.00005 153 4XY 0.00036 -0.00226 0.00000 0.00003 -0.00526 154 4XZ 0.00000 0.00000 -0.01328 0.00177 0.00001 155 4YZ 0.00531 -0.00119 0.00000 0.00000 0.00037 156 20 O 1S 0.00300 -0.00577 0.03322 0.00517 -0.00177 157 2S -0.00954 0.00167 -0.03136 -0.02446 -0.00500 158 2PX 0.00779 0.03862 -0.16267 0.06640 0.05259 159 2PY 0.02378 -0.01749 0.21560 -0.02118 -0.01319 160 2PZ 0.04720 0.01214 -0.13280 0.01025 0.03870 161 3S -0.00439 0.11735 -0.53477 -0.00074 0.04989 162 3PX -0.00149 0.06963 -0.31829 0.08524 0.08217 163 3PY 0.00395 -0.06788 0.47986 -0.03369 -0.04642 164 3PZ 0.07386 0.01847 -0.23592 0.02505 0.07575 165 4XX -0.00325 -0.00254 0.00765 0.00207 -0.00451 166 4YY -0.00283 0.00025 0.01361 -0.00674 -0.00186 167 4ZZ 0.00685 -0.00603 0.01906 -0.00283 -0.00114 168 4XY 0.00372 -0.00213 -0.00367 0.00088 -0.00090 169 4XZ 0.00372 -0.00092 -0.01160 0.00226 0.00077 170 4YZ 0.00212 -0.00105 -0.00748 0.00186 -0.00035 171 21 O 1S -0.00301 0.00577 0.03321 0.00515 0.00183 172 2S 0.00955 -0.00168 -0.03136 -0.02454 0.00469 173 2PX -0.00778 -0.03863 -0.16266 0.06707 -0.05175 174 2PY 0.02380 -0.01751 -0.21560 0.02133 -0.01292 175 2PZ -0.04721 -0.01215 -0.13278 0.01077 -0.03856 176 3S 0.00452 -0.11742 -0.53469 -0.00003 -0.04990 177 3PX 0.00150 -0.06965 -0.31829 0.08624 -0.08108 178 3PY 0.00400 -0.06794 -0.47985 0.03426 -0.04600 179 3PZ -0.07387 -0.01847 -0.23589 0.02602 -0.07542 180 4XX 0.00325 0.00254 0.00765 0.00201 0.00453 181 4YY 0.00283 -0.00025 0.01361 -0.00677 0.00177 182 4ZZ -0.00685 0.00603 0.01906 -0.00285 0.00110 183 4XY 0.00372 -0.00213 0.00367 -0.00087 -0.00091 184 4XZ -0.00372 0.00092 -0.01160 0.00227 -0.00074 185 4YZ 0.00212 -0.00105 0.00748 -0.00185 -0.00037 186 22 H 1S 0.00000 0.00000 0.04473 -0.00890 -0.00006 187 2S -0.00003 -0.00001 0.01718 0.08210 0.00050 188 23 H 1S 0.00000 0.00000 0.04825 -0.02840 -0.00018 189 2S 0.00001 0.00001 -0.49724 -0.11717 -0.00074 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32868 0.37585 1 1 C 1S -0.02259 -0.05270 0.05189 -0.01303 -0.00627 2 2S 0.02686 0.06033 -0.04468 -0.01093 -0.06160 3 2PX -0.01656 -0.16502 -0.06288 -0.05347 0.00463 4 2PY -0.02340 -0.03925 0.12540 0.02925 0.00236 5 2PZ -0.05200 -0.02399 -0.22903 0.01019 -0.01484 6 3S 0.61985 1.30253 -1.51975 0.39166 0.48308 7 3PX 0.00447 -0.63338 -0.41266 -0.00988 0.00149 8 3PY -0.09791 -0.09423 0.87559 -0.10831 -0.31433 9 3PZ -0.12135 -0.28364 -1.42300 0.09626 0.19173 10 4XX 0.00045 -0.00791 -0.00034 0.01060 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 -0.00473 0.01042 -0.01101 14 4XZ -0.00452 -0.01095 -0.00359 -0.00041 -0.00053 15 4YZ 0.00072 -0.01670 -0.01762 0.00294 0.00668 16 2 C 1S 0.01092 0.01793 0.01191 0.00337 -0.00383 17 2S -0.00007 -0.02396 -0.00977 0.00579 0.01644 18 2PX -0.12714 -0.09751 -0.00800 0.07066 0.00514 19 2PY -0.19873 -0.14030 -0.07219 -0.04719 0.02481 20 2PZ 0.18136 -0.24950 -0.03176 0.02267 -0.02769 21 3S -0.25260 -0.27032 -0.49712 -0.19214 -0.07197 22 3PX -0.65323 -0.41301 -0.11290 0.05735 0.02036 23 3PY -0.70977 -0.52217 -0.29470 -0.22112 0.12656 24 3PZ 0.61604 -1.00774 0.12944 0.02502 -0.17225 25 4XX 0.00761 -0.00337 -0.00197 -0.01236 -0.00458 26 4YY -0.01256 -0.00850 0.01261 -0.00219 0.00102 27 4ZZ 0.01054 0.01301 -0.01021 0.01119 -0.00075 28 4XY -0.00379 -0.00258 0.02351 0.00266 -0.00149 29 4XZ 0.00329 0.01072 -0.00383 0.00302 -0.00017 30 4YZ 0.00445 -0.00441 0.00493 0.00142 0.00077 31 3 C 1S -0.01095 -0.01792 0.01192 -0.00337 0.00384 32 2S 0.00009 0.02396 -0.00977 -0.00578 -0.01643 33 2PX 0.12724 0.09750 -0.00804 -0.07064 -0.00515 34 2PY -0.19872 -0.14030 0.07225 -0.04719 0.02480 35 2PZ -0.18134 0.24948 -0.03184 -0.02268 0.02768 36 3S 0.25331 0.27005 -0.49715 0.19232 0.07196 37 3PX 0.65380 0.41292 -0.11303 -0.05728 -0.02037 38 3PY -0.70981 -0.52214 0.29487 -0.22124 0.12655 39 3PZ -0.61567 1.00772 0.12906 -0.02506 0.17224 40 4XX -0.00762 0.00338 -0.00197 0.01236 0.00458 41 4YY 0.01256 0.00851 0.01261 0.00219 -0.00102 42 4ZZ -0.01054 -0.01302 -0.01021 -0.01118 0.00075 43 4XY -0.00378 -0.00259 -0.02351 0.00267 -0.00149 44 4XZ -0.00331 -0.01072 -0.00383 -0.00301 0.00017 45 4YZ 0.00446 -0.00441 -0.00493 0.00142 0.00077 46 4 C 1S 0.02261 0.05272 0.05187 0.01301 0.00627 47 2S -0.02688 -0.06034 -0.04466 0.01095 0.06161 48 2PX 0.01666 0.16499 -0.06292 0.05350 -0.00465 49 2PY -0.02359 -0.03928 -0.12536 0.02929 0.00238 50 2PZ 0.05210 0.02391 -0.22905 -0.01010 0.01486 51 3S -0.62014 -1.30303 -1.51932 -0.39112 -0.48308 52 3PX -0.00402 0.63318 -0.41287 0.01005 -0.00151 53 3PY -0.09875 -0.09449 -0.87545 -0.10803 -0.31428 54 3PZ 0.12177 0.28315 -1.42315 -0.09577 -0.19170 55 4XX -0.00045 0.00791 -0.00035 -0.01061 -0.00651 56 4YY -0.01373 -0.01972 -0.00194 0.00875 0.00471 57 4ZZ 0.01529 0.01835 0.00956 0.00543 0.00785 58 4XY 0.01026 -0.00893 0.00473 0.01042 -0.01102 59 4XZ 0.00452 0.01095 -0.00359 0.00041 0.00052 60 4YZ 0.00072 -0.01670 0.01763 0.00294 0.00668 61 5 C 1S 0.01996 0.04516 -0.06144 -0.01580 -0.01481 62 2S -0.01987 -0.05049 0.04016 0.03189 0.00787 63 2PX -0.03743 -0.06469 -0.03421 -0.03043 0.01096 64 2PY -0.06443 -0.19072 -0.04299 0.01174 -0.02407 65 2PZ -0.10283 0.02037 -0.14398 -0.04145 -0.04375 66 3S -0.47215 -1.31378 2.01186 0.39113 0.65584 67 3PX -0.21322 -0.24061 -0.29161 -0.08904 -0.06455 68 3PY -0.25076 -1.30186 -0.74272 0.15907 0.23452 69 3PZ -0.44816 -0.07496 -1.18433 -0.20470 -0.43589 70 4XX -0.00195 -0.00435 0.00310 -0.00270 -0.00744 71 4YY 0.01177 0.02230 0.00822 -0.00181 0.00673 72 4ZZ -0.00582 -0.01556 -0.02128 0.00653 0.00175 73 4XY 0.00184 -0.00179 -0.01164 0.00157 -0.00108 74 4XZ -0.00625 -0.01613 0.00159 -0.00121 0.01037 75 4YZ 0.00581 0.00175 -0.03135 -0.00041 0.00212 76 6 C 1S -0.01995 -0.04518 -0.06142 0.01583 0.01481 77 2S 0.01985 0.05051 0.04013 -0.03191 -0.00786 78 2PX 0.03740 0.06468 -0.03423 0.03044 -0.01096 79 2PY -0.06451 -0.19071 0.04307 0.01173 -0.02408 80 2PZ 0.10275 -0.02044 -0.14397 0.04150 0.04375 81 3S 0.47174 1.31447 2.01131 -0.39184 -0.65590 82 3PX 0.21303 0.24052 -0.29172 0.08914 0.06459 83 3PY -0.25112 -1.30160 0.74335 0.15877 0.23446 84 3PZ 0.44783 0.07447 -1.18429 0.20512 0.43593 85 4XX 0.00195 0.00435 0.00310 0.00270 0.00744 86 4YY -0.01177 -0.02229 0.00822 0.00181 -0.00673 87 4ZZ 0.00580 0.01555 -0.02129 -0.00652 -0.00175 88 4XY 0.00185 -0.00179 0.01164 0.00157 -0.00108 89 4XZ 0.00624 0.01613 0.00158 0.00121 -0.01036 90 4YZ 0.00580 0.00176 0.03135 -0.00042 0.00211 91 7 H 1S 0.06992 0.07947 -0.02803 -0.03989 -0.00382 92 2S 0.00716 -0.10520 -0.41952 -0.12462 0.15018 93 8 H 1S -0.00577 -0.01386 -0.04456 -0.02867 -0.01233 94 2S -0.47102 0.15894 0.07148 0.25753 0.02321 95 9 H 1S 0.00580 0.01383 -0.04456 0.02868 0.01233 96 2S 0.47115 -0.15888 0.07155 -0.25754 -0.02320 97 10 H 1S -0.06993 -0.07948 -0.02798 0.03990 0.00380 98 2S -0.00801 0.10512 -0.41950 0.12474 -0.15015 99 11 H 1S -0.02295 -0.06789 0.08770 -0.00287 0.02645 100 2S 0.45981 -0.17249 0.19515 0.12653 0.18601 101 12 H 1S 0.02292 0.06792 0.08767 0.00284 -0.02646 102 2S -0.45919 0.17255 0.19508 -0.12658 -0.18601 103 13 C 1S -0.04397 0.01573 -0.00554 0.01646 -0.10929 104 2S 0.08046 -0.02063 0.02752 0.02444 0.10566 105 2PX 0.05159 -0.03567 0.00342 0.14070 0.11459 106 2PY -0.00204 0.01254 -0.01331 0.23687 -0.16471 107 2PZ -0.11188 0.08272 -0.03871 0.09505 0.24874 108 3S 0.76710 -0.31113 0.13409 -1.23630 2.60528 109 3PX -0.10687 0.13947 -0.05291 0.67961 1.08507 110 3PY -0.16418 0.05981 0.08698 1.77584 -1.84290 111 3PZ -0.44621 0.23756 -0.00793 0.36181 1.04337 112 4XX -0.00363 0.00040 0.00157 -0.00173 0.01134 113 4YY -0.00763 0.00533 0.00593 0.02372 -0.02631 114 4ZZ 0.00130 0.00168 -0.00284 -0.00711 0.00871 115 4XY 0.00036 0.00089 -0.00608 0.00492 -0.00248 116 4XZ -0.00694 0.00197 0.00531 -0.01626 -0.01081 117 4YZ -0.00414 0.00114 0.00177 -0.00045 0.00496 118 14 C 1S 0.04397 -0.01574 -0.00553 -0.01646 0.10929 119 2S -0.08045 0.02065 0.02750 -0.02446 -0.10565 120 2PX -0.05160 0.03569 0.00335 -0.14072 -0.11457 121 2PY -0.00203 0.01254 0.01338 0.23687 -0.16471 122 2PZ 0.11191 -0.08273 -0.03871 -0.09506 -0.24872 123 3S -0.76717 0.31124 0.13429 1.23629 -2.60527 124 3PX 0.10683 -0.13948 -0.05314 -0.67954 -1.08509 125 3PY -0.16412 0.05974 -0.08646 1.77584 -1.84294 126 3PZ 0.44629 -0.23758 -0.00801 -0.36189 -1.04324 127 4XX 0.00363 -0.00040 0.00157 0.00173 -0.01134 128 4YY 0.00763 -0.00533 0.00592 -0.02372 0.02631 129 4ZZ -0.00130 -0.00168 -0.00284 0.00711 -0.00871 130 4XY 0.00036 0.00089 0.00608 0.00492 -0.00248 131 4XZ 0.00694 -0.00197 0.00531 0.01626 0.01081 132 4YZ -0.00414 0.00114 -0.00177 -0.00045 0.00496 133 15 H 1S -0.03617 0.02344 0.00050 -0.04909 -0.07988 134 2S -0.69429 0.35894 -0.21828 -0.30163 1.11706 135 16 H 1S 0.03618 -0.02344 0.00052 0.04909 0.07987 136 2S 0.69444 -0.35909 -0.21807 0.30168 -1.11697 137 17 H 1S 0.06266 0.00501 -0.03235 0.04678 -0.00193 138 2S 1.30613 -0.62454 0.18531 0.23516 -0.19371 139 18 H 1S -0.06262 -0.00501 -0.03235 -0.04675 0.00192 140 2S -1.30613 0.62462 0.18500 -0.23522 0.19368 141 19 C 1S 0.00000 0.00000 -0.00291 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00490 0.00000 0.00000 143 2PX 0.00001 0.00000 -0.00336 0.00000 0.00000 144 2PY -0.02140 -0.00190 -0.00001 -0.03250 -0.34541 145 2PZ 0.00001 0.00000 -0.00931 0.00000 0.00001 146 3S 0.00002 -0.00001 0.02543 -0.00004 -0.00002 147 3PX 0.00000 0.00000 -0.04975 0.00003 0.00001 148 3PY 0.08061 -0.01689 -0.00017 -0.94193 0.13285 149 3PZ 0.00003 0.00000 -0.02531 0.00004 0.00001 150 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 151 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 153 4XY 0.00121 0.00071 0.00000 -0.01231 -0.02169 154 4XZ 0.00000 0.00000 -0.00178 0.00000 0.00000 155 4YZ 0.00467 0.00091 0.00000 0.00448 -0.00613 156 20 O 1S 0.00147 0.00156 0.00071 0.02051 0.03944 157 2S -0.01865 0.01698 -0.00103 -0.05547 -0.02454 158 2PX 0.00888 -0.00540 -0.00412 0.21007 0.19610 159 2PY 0.03112 0.00189 0.01644 -0.07454 0.00618 160 2PZ 0.03826 -0.00243 -0.01074 0.13831 0.12043 161 3S 0.05978 -0.10213 -0.02476 -0.19564 -0.93457 162 3PX -0.05482 0.04173 0.00474 0.50962 0.38667 163 3PY 0.02174 -0.00085 -0.00420 -0.20646 0.29361 164 3PZ 0.02751 0.00809 -0.00099 0.33762 0.26323 165 4XX -0.00186 0.00650 -0.00257 -0.00339 0.01618 166 4YY -0.00868 0.00745 0.00171 0.00974 0.00150 167 4ZZ 0.00262 0.00356 0.00178 -0.00278 0.02685 168 4XY 0.00533 0.00117 0.00084 -0.02203 0.02847 169 4XZ 0.00537 -0.00134 -0.00106 0.00175 -0.01164 170 4YZ 0.00365 -0.00513 0.00050 -0.01349 0.00896 171 21 O 1S -0.00147 -0.00156 0.00070 -0.02052 -0.03944 172 2S 0.01864 -0.01699 -0.00100 0.05548 0.02453 173 2PX -0.00886 0.00541 -0.00420 -0.21008 -0.19609 174 2PY 0.03113 0.00189 -0.01646 -0.07452 0.00618 175 2PZ -0.03828 0.00244 -0.01079 -0.13831 -0.12043 176 3S -0.05977 0.10211 -0.02470 0.19567 0.93456 177 3PX 0.05484 -0.04171 0.00455 -0.50962 -0.38665 178 3PY 0.02174 -0.00085 0.00413 -0.20645 0.29361 179 3PZ -0.02753 -0.00808 -0.00112 -0.33760 -0.26323 180 4XX 0.00186 -0.00650 -0.00257 0.00339 -0.01618 181 4YY 0.00868 -0.00745 0.00171 -0.00974 -0.00150 182 4ZZ -0.00263 -0.00356 0.00178 0.00278 -0.02686 183 4XY 0.00533 0.00117 -0.00085 -0.02203 0.02847 184 4XZ -0.00538 0.00134 -0.00107 -0.00175 0.01164 185 4YZ 0.00365 -0.00513 -0.00050 -0.01349 0.00895 186 22 H 1S 0.00000 0.00000 0.00935 0.00000 0.00000 187 2S 0.00001 0.00000 0.00355 -0.00001 0.00001 188 23 H 1S -0.00001 0.00000 0.00406 0.00000 0.00000 189 2S -0.00005 0.00001 0.02607 0.00001 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50573 1 1 C 1S 0.07624 -0.00676 0.04853 -0.01036 -0.00190 2 2S -0.06356 0.11358 0.00604 -0.03888 -0.02978 3 2PX 0.08878 0.10275 -0.12975 -0.14266 -0.01797 4 2PY 0.12638 -0.06460 0.06709 0.04989 -0.03003 5 2PZ 0.16752 0.08944 -0.11053 -0.09092 -0.30097 6 3S -2.15775 0.01070 -2.35284 0.27867 -0.19082 7 3PX 0.72273 -0.04402 -0.78424 0.34821 0.10233 8 3PY 1.79904 0.04526 1.08217 -0.25038 0.14239 9 3PZ 0.25990 -0.15737 -2.28336 0.26624 0.48209 10 4XX 0.00392 0.01018 -0.01328 0.00326 0.02659 11 4YY 0.00238 -0.00729 -0.00984 0.00007 -0.00480 12 4ZZ -0.01308 0.00747 0.02340 -0.01633 -0.01567 13 4XY 0.00539 0.00748 -0.00470 0.01586 0.01496 14 4XZ -0.00925 0.01511 -0.01108 0.01680 -0.00321 15 4YZ -0.01644 -0.01782 -0.01282 0.02503 0.02607 16 2 C 1S -0.05513 0.00113 -0.01134 -0.00270 0.00002 17 2S -0.01997 0.05975 0.00338 0.03142 -0.02583 18 2PX 0.10090 0.13086 -0.11113 0.09580 0.10967 19 2PY 0.03744 -0.13582 -0.20411 0.18385 0.18500 20 2PZ 0.04929 -0.07615 -0.06182 0.08313 -0.07391 21 3S 1.77134 -0.12264 0.10754 0.00956 0.18513 22 3PX 1.19954 -0.12358 -0.31822 -0.10213 -0.06945 23 3PY -0.28953 0.11884 -1.16077 -0.16139 -0.20123 24 3PZ 1.29959 0.12796 0.01347 -0.13431 0.09834 25 4XX -0.01215 -0.02856 0.02013 0.00501 -0.00666 26 4YY 0.00252 0.02828 -0.00833 -0.02648 -0.03810 27 4ZZ 0.00425 0.01171 -0.01228 0.02122 0.04464 28 4XY 0.00208 0.01468 0.00866 0.00407 0.02391 29 4XZ -0.02779 0.00252 -0.00737 0.01476 0.02432 30 4YZ -0.00110 -0.01623 0.00117 0.00475 -0.00338 31 3 C 1S 0.05513 0.00113 0.01133 -0.00269 0.00001 32 2S 0.01997 0.05976 -0.00340 0.03140 -0.02583 33 2PX -0.10089 0.13089 0.11106 0.09581 0.10970 34 2PY 0.03744 0.13583 -0.20410 -0.18391 -0.18502 35 2PZ -0.04931 -0.07611 0.06177 0.08311 -0.07392 36 3S -1.77130 -0.12265 -0.10750 0.00956 0.18516 37 3PX -1.19945 -0.12349 0.31835 -0.10206 -0.06933 38 3PY -0.28945 -0.11914 -1.16078 0.16118 0.20102 39 3PZ -1.29967 0.12799 -0.01357 -0.13431 0.09841 40 4XX 0.01214 -0.02857 -0.02012 0.00500 -0.00666 41 4YY -0.00252 0.02827 0.00833 -0.02647 -0.03811 42 4ZZ -0.00424 0.01172 0.01227 0.02122 0.04465 43 4XY 0.00208 -0.01468 0.00866 -0.00407 -0.02390 44 4XZ 0.02779 0.00251 0.00736 0.01476 0.02431 45 4YZ -0.00110 0.01623 0.00117 -0.00476 0.00337 46 4 C 1S -0.07624 -0.00677 -0.04853 -0.01037 -0.00190 47 2S 0.06357 0.11356 -0.00605 -0.03889 -0.02978 48 2PX -0.08877 0.10276 0.12973 -0.14265 -0.01788 49 2PY 0.12639 0.06459 0.06707 -0.04987 0.03006 50 2PZ -0.16752 0.08949 0.11062 -0.09092 -0.30093 51 3S 2.15775 0.01124 2.35282 0.27918 -0.19052 52 3PX -0.72270 -0.04380 0.78414 0.34838 0.10239 53 3PY 1.79903 -0.04503 1.08194 0.25060 -0.14232 54 3PZ -0.25977 -0.15681 2.28335 0.26673 0.48249 55 4XX -0.00392 0.01018 0.01327 0.00326 0.02659 56 4YY -0.00237 -0.00729 0.00984 0.00007 -0.00479 57 4ZZ 0.01307 0.00746 -0.02340 -0.01634 -0.01568 58 4XY 0.00539 -0.00748 -0.00469 -0.01586 -0.01496 59 4XZ 0.00925 0.01511 0.01108 0.01680 -0.00321 60 4YZ -0.01644 0.01782 -0.01281 -0.02503 -0.02608 61 5 C 1S 0.09086 0.00823 0.03934 0.01127 -0.00340 62 2S -0.02617 0.05826 -0.01508 0.16111 -0.30042 63 2PX 0.08716 0.17997 0.01932 0.17623 0.01698 64 2PY -0.17882 -0.04517 0.21593 0.25575 0.10632 65 2PZ 0.06270 -0.12359 0.19485 0.07011 0.17618 66 3S -3.40727 -0.14709 -1.77286 -0.42075 0.32116 67 3PX 0.60491 -0.14807 0.49538 -0.19974 -0.03222 68 3PY -2.40441 0.16115 1.52089 -0.30091 -0.17404 69 3PZ 1.28340 0.14806 2.38745 -0.03234 -0.18691 70 4XX -0.00366 -0.00116 -0.00032 -0.00930 0.00715 71 4YY 0.01032 -0.00334 -0.02149 0.05329 -0.02519 72 4ZZ -0.00674 0.02076 0.01182 -0.00058 -0.04692 73 4XY -0.00265 0.00772 -0.00231 -0.00504 -0.00581 74 4XZ -0.00371 0.00285 -0.00767 0.00929 -0.02640 75 4YZ -0.01067 0.01670 -0.00623 -0.02106 -0.00616 76 6 C 1S -0.09086 0.00822 -0.03934 0.01127 -0.00341 77 2S 0.02615 0.05827 0.01507 0.16113 -0.30042 78 2PX -0.08714 0.17997 -0.01939 0.17625 0.01693 79 2PY -0.17881 0.04524 0.21601 -0.25570 -0.10629 80 2PZ -0.06271 -0.12364 -0.19486 0.07003 0.17616 81 3S 3.40729 -0.14677 1.77293 -0.42039 0.32140 82 3PX -0.60494 -0.14817 -0.49531 -0.19987 -0.03224 83 3PY -2.40432 -0.16070 1.52099 0.30118 0.17438 84 3PZ -1.28356 0.14751 -2.38731 -0.03280 -0.18730 85 4XX 0.00366 -0.00116 0.00033 -0.00931 0.00715 86 4YY -0.01032 -0.00333 0.02149 0.05329 -0.02519 87 4ZZ 0.00674 0.02076 -0.01182 -0.00058 -0.04692 88 4XY -0.00265 -0.00772 -0.00232 0.00505 0.00581 89 4XZ 0.00371 0.00285 0.00767 0.00930 -0.02640 90 4YZ -0.01067 -0.01670 -0.00623 0.02106 0.00617 91 7 H 1S 0.08706 -0.05095 -0.03837 0.01642 -0.04425 92 2S -0.73450 -0.00397 -0.27730 0.04342 -0.05319 93 8 H 1S 0.04494 -0.11378 0.06261 -0.00731 -0.11364 94 2S 0.28598 0.09329 -0.03039 0.03072 0.04432 95 9 H 1S -0.04493 -0.11380 -0.06256 -0.00732 -0.11364 96 2S -0.28599 0.09332 0.03035 0.03072 0.04433 97 10 H 1S -0.08706 -0.05094 0.03839 0.01642 -0.04425 98 2S 0.73446 -0.00395 0.27728 0.04350 -0.05318 99 11 H 1S 0.04303 0.00060 0.03506 0.10844 -0.10295 100 2S -0.99322 0.08095 -0.48803 0.02953 -0.04166 101 12 H 1S -0.04303 0.00060 -0.03507 0.10844 -0.10296 102 2S 0.99321 0.08103 0.48801 0.02965 -0.04161 103 13 C 1S -0.01374 0.00813 -0.01266 -0.00986 0.01873 104 2S 0.03208 0.19211 0.08233 -0.04562 -0.10555 105 2PX 0.05426 -0.08905 0.13663 -0.15304 -0.04685 106 2PY 0.01516 -0.31209 0.03322 0.03265 -0.15511 107 2PZ 0.00709 -0.19940 0.03007 0.18422 -0.25117 108 3S 0.22163 -0.04039 -0.02821 0.00031 0.07811 109 3PX -0.07277 0.10065 -0.13420 0.26857 0.00677 110 3PY -0.00486 0.39982 0.15575 -0.11765 0.13893 111 3PZ -0.00626 0.28629 -0.04610 -0.14229 0.28000 112 4XX 0.00092 -0.01305 0.01044 -0.01252 -0.01140 113 4YY 0.00052 0.06763 0.00204 -0.00047 -0.00389 114 4ZZ -0.00005 -0.01002 -0.00934 -0.00679 0.01965 115 4XY -0.00125 -0.00023 -0.00384 0.00750 0.01783 116 4XZ -0.00356 0.03392 -0.00251 -0.01449 0.01266 117 4YZ -0.00073 0.00279 -0.00340 0.01021 0.00185 118 14 C 1S 0.01374 0.00813 0.01266 -0.00986 0.01873 119 2S -0.03208 0.19209 -0.08237 -0.04563 -0.10557 120 2PX -0.05428 -0.08904 -0.13661 -0.15307 -0.04682 121 2PY 0.01519 0.31209 0.03314 -0.03263 0.15512 122 2PZ -0.00712 -0.19939 -0.03002 0.18420 -0.25118 123 3S -0.22163 -0.04046 0.02823 0.00042 0.07824 124 3PX 0.07278 0.10060 0.13416 0.26863 0.00669 125 3PY -0.00488 -0.39988 0.15582 0.11780 -0.13886 126 3PZ 0.00630 0.28627 0.04600 -0.14225 0.28004 127 4XX -0.00093 -0.01306 -0.01043 -0.01252 -0.01141 128 4YY -0.00052 0.06763 -0.00206 -0.00047 -0.00390 129 4ZZ 0.00005 -0.01002 0.00934 -0.00678 0.01965 130 4XY -0.00125 0.00023 -0.00384 -0.00750 -0.01783 131 4XZ 0.00356 0.03391 0.00250 -0.01448 0.01265 132 4YZ -0.00073 -0.00280 -0.00340 -0.01021 -0.00185 133 15 H 1S -0.02026 0.12542 -0.04240 -0.08179 0.11494 134 2S -0.14684 -0.00097 -0.22675 0.14812 0.09052 135 16 H 1S 0.02027 0.12540 0.04234 -0.08178 0.11493 136 2S 0.14686 -0.00094 0.22673 0.14820 0.09057 137 17 H 1S 0.06895 0.07653 -0.05931 0.02477 0.12950 138 2S 0.25755 0.03261 0.21479 -0.05787 -0.04959 139 18 H 1S -0.06896 0.07657 0.05929 0.02477 0.12951 140 2S -0.25754 0.03260 -0.21481 -0.05792 -0.04961 141 19 C 1S 0.00000 -0.00507 0.00000 -0.00298 0.01418 142 2S 0.00000 0.28781 -0.00005 0.24088 -0.11593 143 2PX 0.00000 -0.37680 0.00008 -0.46280 0.23465 144 2PY -0.07968 -0.00002 -0.21615 -0.00003 -0.00005 145 2PZ 0.00000 -0.16391 0.00004 0.04634 -0.07757 146 3S -0.00001 -0.77705 0.00014 -0.56214 0.14311 147 3PX 0.00000 0.81106 -0.00018 1.06134 -0.33865 148 3PY 0.00706 0.00005 0.25590 0.00003 0.00009 149 3PZ 0.00002 0.35894 -0.00007 -0.13592 0.27210 150 4XX 0.00000 0.02730 0.00000 -0.00535 0.01896 151 4YY 0.00000 -0.04092 0.00001 -0.01631 0.01105 152 4ZZ 0.00000 0.00173 0.00000 0.02066 -0.01366 153 4XY -0.00517 0.00000 -0.01083 0.00000 0.00000 154 4XZ 0.00000 0.00235 0.00000 0.03194 -0.00192 155 4YZ -0.00291 0.00000 0.00303 0.00000 0.00000 156 20 O 1S 0.00431 -0.01239 0.00557 0.00027 -0.00862 157 2S -0.03214 0.00214 -0.01295 -0.08495 0.06224 158 2PX 0.06333 -0.10437 0.05504 -0.05980 0.02795 159 2PY -0.01038 0.06621 -0.01700 0.04713 -0.10925 160 2PZ 0.00577 -0.02802 0.03821 0.08034 -0.14343 161 3S 0.00761 0.31779 -0.07928 0.41180 -0.20927 162 3PX 0.03930 0.07200 0.01409 -0.03383 0.02315 163 3PY -0.00049 -0.28076 0.00126 -0.14211 0.05471 164 3PZ 0.02362 -0.03021 0.01578 0.09149 -0.03178 165 4XX -0.00494 -0.03485 -0.00566 -0.01421 -0.00663 166 4YY -0.01062 0.06146 -0.00716 0.01548 -0.00574 167 4ZZ -0.00236 -0.03797 0.01305 -0.04759 0.01187 168 4XY 0.00460 -0.02823 0.02220 -0.02600 0.00347 169 4XZ -0.00107 0.00414 0.00737 0.01175 -0.03730 170 4YZ 0.00453 -0.01169 0.01165 -0.00596 -0.00326 171 21 O 1S -0.00431 -0.01240 -0.00557 0.00027 -0.00862 172 2S 0.03215 0.00213 0.01297 -0.08494 0.06223 173 2PX -0.06334 -0.10437 -0.05501 -0.05982 0.02795 174 2PY -0.01037 -0.06622 -0.01697 -0.04713 0.10922 175 2PZ -0.00578 -0.02801 -0.03819 0.08034 -0.14343 176 3S -0.00761 0.31787 0.07911 0.41181 -0.20921 177 3PX -0.03929 0.07201 -0.01410 -0.03383 0.02318 178 3PY -0.00047 0.28077 0.00117 0.14210 -0.05471 179 3PZ -0.02362 -0.03022 -0.01578 0.09147 -0.03178 180 4XX 0.00494 -0.03485 0.00568 -0.01420 -0.00663 181 4YY 0.01062 0.06146 0.00715 0.01548 -0.00574 182 4ZZ 0.00236 -0.03798 -0.01303 -0.04760 0.01187 183 4XY 0.00460 0.02823 0.02219 0.02601 -0.00347 184 4XZ 0.00106 0.00414 -0.00737 0.01174 -0.03729 185 4YZ 0.00453 0.01169 0.01165 0.00596 0.00326 186 22 H 1S 0.00000 0.00249 0.00001 -0.19726 0.08015 187 2S 0.00000 -0.02741 0.00001 -0.20379 0.12760 188 23 H 1S 0.00000 -0.03605 0.00000 0.06204 -0.02971 189 2S -0.00001 -0.02040 0.00001 0.03658 -0.12341 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53409 0.54682 0.57017 0.57365 1 1 C 1S -0.00178 0.00642 -0.01239 0.03623 -0.00190 2 2S -0.08188 0.08061 0.01309 -0.00535 -0.09632 3 2PX 0.14747 0.04171 -0.06968 -0.05097 0.06592 4 2PY 0.00065 -0.05706 -0.00181 0.18359 -0.07622 5 2PZ -0.09239 -0.06509 0.01897 0.08053 -0.33018 6 3S -0.22458 -0.11312 0.40044 0.12204 -0.98705 7 3PX -0.20546 -0.20503 0.15650 0.10521 -0.16703 8 3PY 0.25370 0.02709 -0.21109 -0.21956 0.74816 9 3PZ 0.10009 0.20461 0.23179 -0.34066 0.27290 10 4XX -0.01059 0.00347 0.00586 -0.03066 0.03511 11 4YY 0.03745 -0.00004 -0.00461 0.05794 -0.03436 12 4ZZ -0.04549 0.02375 -0.00109 0.01564 -0.03993 13 4XY -0.02718 0.00455 0.01739 0.03782 -0.04100 14 4XZ -0.03807 0.01309 0.00015 0.04588 -0.04322 15 4YZ -0.00359 0.02369 0.00348 -0.01378 -0.00829 16 2 C 1S 0.00371 -0.00177 0.00777 -0.00967 0.00365 17 2S -0.16891 0.03809 -0.02049 0.09814 -0.18363 18 2PX -0.24029 -0.03334 0.04982 0.27603 -0.23645 19 2PY 0.06836 0.12007 0.04398 0.26248 0.02323 20 2PZ -0.31541 0.21677 0.03904 0.08063 -0.24409 21 3S 0.22570 -0.07197 -0.06302 -0.35876 0.84422 22 3PX 0.27808 0.07912 -0.11524 -0.36318 0.57269 23 3PY -0.09062 -0.17294 0.08176 -0.35868 -0.36769 24 3PZ 0.34594 -0.29677 -0.08856 -0.02474 0.63980 25 4XX -0.00575 0.04768 -0.01009 0.00006 -0.01471 26 4YY -0.04000 -0.01678 0.00315 -0.02773 0.00236 27 4ZZ 0.01970 -0.02372 0.00546 0.01839 0.00924 28 4XY -0.00562 -0.01680 -0.00019 -0.01246 0.00697 29 4XZ -0.02068 -0.00013 0.00986 -0.00231 0.00234 30 4YZ -0.01684 0.03145 0.00037 -0.03902 0.00754 31 3 C 1S 0.00371 -0.00177 -0.00777 -0.00967 -0.00364 32 2S -0.16893 0.03810 0.02054 0.09821 0.18356 33 2PX -0.24028 -0.03331 -0.04976 0.27611 0.23630 34 2PY -0.06833 -0.12014 0.04402 -0.26244 0.02342 35 2PZ -0.31548 0.21677 -0.03892 0.08071 0.24405 36 3S 0.22580 -0.07200 0.06295 -0.35912 -0.84395 37 3PX 0.27813 0.07907 0.11514 -0.36340 -0.57247 38 3PY 0.09062 0.17292 0.08168 0.35848 -0.36799 39 3PZ 0.34606 -0.29676 0.08843 -0.02495 -0.63986 40 4XX -0.00574 0.04768 0.01010 0.00006 0.01470 41 4YY -0.04000 -0.01677 -0.00313 -0.02774 -0.00233 42 4ZZ 0.01970 -0.02372 -0.00548 0.01840 -0.00924 43 4XY 0.00562 0.01681 -0.00018 0.01247 0.00697 44 4XZ -0.02068 -0.00011 -0.00986 -0.00231 -0.00233 45 4YZ 0.01682 -0.03144 0.00037 0.03902 0.00754 46 4 C 1S -0.00178 0.00641 0.01239 0.03623 0.00188 47 2S -0.08188 0.08062 -0.01307 -0.00533 0.09627 48 2PX 0.14752 0.04166 0.06968 -0.05102 -0.06595 49 2PY -0.00063 0.05706 -0.00184 -0.18362 -0.07624 50 2PZ -0.09241 -0.06507 -0.01894 0.08067 0.33014 51 3S -0.22476 -0.11290 -0.40035 0.12254 0.98711 52 3PX -0.20553 -0.20488 -0.15649 0.10534 0.16712 53 3PY -0.25384 -0.02701 -0.21092 0.21990 0.74823 54 3PZ 0.10008 0.20470 -0.23184 -0.34072 -0.27261 55 4XX -0.01059 0.00346 -0.00587 -0.03067 -0.03511 56 4YY 0.03745 -0.00004 0.00461 0.05795 0.03435 57 4ZZ -0.04549 0.02375 0.00110 0.01565 0.03990 58 4XY 0.02719 -0.00456 0.01739 -0.03784 -0.04098 59 4XZ -0.03807 0.01309 -0.00013 0.04589 0.04319 60 4YZ 0.00360 -0.02369 0.00348 0.01378 -0.00830 61 5 C 1S 0.00564 0.00196 -0.00158 -0.01614 0.03647 62 2S -0.24018 0.12102 0.02497 0.08104 0.12738 63 2PX 0.24196 -0.12767 0.08489 -0.17296 -0.16654 64 2PY -0.09120 0.12672 -0.01594 -0.25039 -0.29911 65 2PZ 0.05665 0.02608 -0.08688 -0.04484 -0.04116 66 3S 0.30102 -0.10766 0.15448 -0.03409 -0.75105 67 3PX -0.16649 0.13547 -0.20820 0.08706 0.26211 68 3PY 0.12883 -0.17948 -0.16461 0.26654 0.29121 69 3PZ -0.14565 -0.02225 -0.23857 -0.02246 0.61162 70 4XX 0.00139 -0.00624 0.00005 0.00764 -0.02763 71 4YY -0.04603 0.03444 0.00234 -0.01844 0.06990 72 4ZZ 0.01634 0.00033 0.00636 0.00427 0.01065 73 4XY 0.00378 -0.00185 -0.00231 -0.02933 0.00353 74 4XZ 0.00862 -0.01232 -0.00539 0.01519 0.02861 75 4YZ -0.03569 0.00760 0.00002 -0.03007 0.00752 76 6 C 1S 0.00564 0.00195 0.00157 -0.01615 -0.03646 77 2S -0.24017 0.12101 -0.02488 0.08100 -0.12747 78 2PX 0.24193 -0.12764 -0.08498 -0.17291 0.16653 79 2PY 0.09121 -0.12671 -0.01595 0.25029 -0.29920 80 2PZ 0.05666 0.02605 0.08686 -0.04483 0.04124 81 3S 0.30091 -0.10752 -0.15463 -0.03378 0.75099 82 3PX -0.16645 0.13543 0.20826 0.08696 -0.26208 83 3PY -0.12883 0.17957 -0.16461 -0.26638 0.29132 84 3PZ -0.14558 -0.02241 0.23862 -0.02277 -0.61162 85 4XX 0.00138 -0.00624 -0.00005 0.00765 0.02763 86 4YY -0.04603 0.03444 -0.00233 -0.01847 -0.06990 87 4ZZ 0.01634 0.00033 -0.00636 0.00427 -0.01065 88 4XY -0.00378 0.00185 -0.00230 0.02933 0.00353 89 4XZ 0.00862 -0.01232 0.00539 0.01518 -0.02861 90 4YZ 0.03569 -0.00760 0.00002 0.03007 0.00751 91 7 H 1S 0.12416 -0.02866 -0.01484 0.33756 -0.17962 92 2S -0.21014 0.09059 0.04632 -0.05256 -0.22146 93 8 H 1S 0.01824 0.14796 -0.02514 0.01410 -0.05041 94 2S -0.03879 -0.08083 0.01897 -0.02937 0.08262 95 9 H 1S 0.01827 0.14795 0.02516 0.01412 0.05040 96 2S -0.03880 -0.08082 -0.01900 -0.02941 -0.08260 97 10 H 1S 0.12415 -0.02865 0.01486 0.33761 0.17951 98 2S -0.21018 0.09061 -0.04625 -0.05248 0.22148 99 11 H 1S 0.12782 -0.05405 0.01347 0.12750 0.16210 100 2S -0.09591 0.02664 0.10870 -0.04063 -0.09922 101 12 H 1S 0.12782 -0.05405 -0.01347 0.12743 -0.16211 102 2S -0.09594 0.02667 -0.10869 -0.04058 0.09920 103 13 C 1S -0.01562 -0.00731 0.05309 0.00441 -0.01017 104 2S -0.06253 0.23121 -0.12351 0.14735 -0.21244 105 2PX 0.21171 0.38888 -0.16933 -0.11890 0.05121 106 2PY 0.15268 -0.01005 0.03924 0.07924 -0.12200 107 2PZ -0.00152 -0.07386 -0.09142 0.01538 -0.24516 108 3S -0.01076 -0.29940 -1.13741 -0.44944 0.77849 109 3PX -0.16871 -0.49246 -0.11977 0.18240 0.01597 110 3PY -0.29030 -0.00519 0.91176 -0.28427 -0.03924 111 3PZ 0.11917 0.05433 -0.34757 -0.00778 0.69129 112 4XX -0.00593 -0.01553 0.01095 -0.02033 0.00933 113 4YY -0.01903 0.03917 -0.00175 0.01230 -0.02745 114 4ZZ -0.00678 -0.00918 0.00146 0.03424 -0.00810 115 4XY -0.01455 -0.04164 -0.01514 0.02009 0.00520 116 4XZ -0.01459 0.00765 0.02099 0.00391 0.00568 117 4YZ -0.01274 -0.03247 -0.01289 -0.03675 -0.00156 118 14 C 1S -0.01563 -0.00730 -0.05309 0.00442 0.01016 119 2S -0.06255 0.23117 0.12357 0.14741 0.21228 120 2PX 0.21175 0.38875 0.16935 -0.11893 -0.05123 121 2PY -0.15267 0.01012 0.03921 -0.07926 -0.12203 122 2PZ -0.00153 -0.07384 0.09142 0.01541 0.24508 123 3S -0.01055 -0.29949 1.13729 -0.44995 -0.77834 124 3PX -0.16877 -0.49230 0.11975 0.18234 -0.01583 125 3PY 0.29037 0.00511 0.91184 0.28401 -0.03915 126 3PZ 0.11929 0.05425 0.34750 -0.00806 -0.69115 127 4XX -0.00593 -0.01552 -0.01095 -0.02033 -0.00933 128 4YY -0.01903 0.03916 0.00175 0.01230 0.02742 129 4ZZ -0.00678 -0.00918 -0.00145 0.03424 0.00810 130 4XY 0.01455 0.04165 -0.01513 -0.02009 0.00519 131 4XZ -0.01460 0.00766 -0.02099 0.00391 -0.00569 132 4YZ 0.01274 0.03247 -0.01288 0.03676 -0.00159 133 15 H 1S 0.02080 0.11901 0.06607 0.15074 -0.02228 134 2S 0.14210 -0.07777 -0.44076 0.11712 0.13777 135 16 H 1S 0.02080 0.11902 -0.06602 0.15075 0.02221 136 2S 0.14215 -0.07775 0.44071 0.11694 -0.13765 137 17 H 1S 0.14531 -0.15857 0.01564 0.11127 0.09409 138 2S -0.08325 0.04422 0.01415 0.02270 0.12912 139 18 H 1S 0.14530 -0.15857 -0.01569 0.11123 -0.09411 140 2S -0.08326 0.04420 -0.01414 0.02267 -0.12918 141 19 C 1S -0.01486 -0.02370 0.00000 -0.00488 0.00000 142 2S 0.12866 0.14495 0.00001 0.04263 0.00002 143 2PX -0.25295 -0.23332 -0.00002 0.00949 -0.00007 144 2PY -0.00006 0.00004 -0.84180 0.00004 0.02003 145 2PZ -0.12025 -0.27305 0.00000 -0.17865 -0.00002 146 3S -0.19999 -0.25594 0.00000 -0.05973 -0.00004 147 3PX 0.42923 0.21315 0.00003 0.01935 0.00024 148 3PY 0.00010 -0.00007 1.45703 -0.00007 -0.06940 149 3PZ 0.20712 0.56996 0.00002 0.50294 0.00010 150 4XX 0.00482 0.01348 0.00000 0.00466 0.00000 151 4YY -0.03163 -0.02812 0.00000 -0.01605 -0.00001 152 4ZZ -0.00031 -0.02573 0.00000 -0.00241 0.00000 153 4XY -0.00001 0.00000 -0.07799 0.00000 -0.00724 154 4XZ -0.00659 -0.03317 0.00000 -0.01471 0.00001 155 4YZ 0.00000 0.00001 -0.03735 0.00000 -0.01226 156 20 O 1S 0.00684 0.00076 -0.01248 -0.00456 0.00378 157 2S -0.08075 -0.16947 0.09220 -0.00830 -0.00554 158 2PX -0.01566 0.07267 0.00404 0.00796 -0.01594 159 2PY 0.16058 0.18200 -0.28459 0.08656 -0.04975 160 2PZ 0.04326 -0.03385 -0.05233 -0.04933 -0.06440 161 3S 0.26758 0.62438 -0.39549 0.15546 -0.27044 162 3PX 0.03653 -0.03190 -0.30855 -0.04026 0.14028 163 3PY -0.07434 -0.20168 0.03556 -0.04244 0.05905 164 3PZ -0.05025 -0.15952 -0.11024 -0.07105 0.05625 165 4XX -0.01508 -0.04566 -0.02722 0.00300 -0.02928 166 4YY 0.01476 -0.00492 -0.00372 0.00238 0.00242 167 4ZZ -0.01627 -0.05293 0.02122 -0.01112 0.00324 168 4XY -0.00090 0.00521 0.06191 0.00505 -0.01652 169 4XZ 0.02750 0.04377 -0.04621 0.00007 -0.02621 170 4YZ 0.00169 0.00881 0.01961 -0.00625 0.00077 171 21 O 1S 0.00684 0.00076 0.01247 -0.00457 -0.00378 172 2S -0.08076 -0.16945 -0.09222 -0.00829 0.00551 173 2PX -0.01567 0.07265 -0.00403 0.00796 0.01592 174 2PY -0.16061 -0.18196 -0.28463 -0.08654 -0.04974 175 2PZ 0.04327 -0.03387 0.05233 -0.04932 0.06438 176 3S 0.26762 0.62429 0.39562 0.15554 0.27052 177 3PX 0.03659 -0.03194 0.30852 -0.04034 -0.14025 178 3PY 0.07435 0.20165 0.03559 0.04247 0.05907 179 3PZ -0.05025 -0.15953 0.11020 -0.07109 -0.05622 180 4XX -0.01508 -0.04566 0.02722 0.00300 0.02926 181 4YY 0.01477 -0.00492 0.00372 0.00238 -0.00242 182 4ZZ -0.01627 -0.05294 -0.02123 -0.01112 -0.00325 183 4XY 0.00091 -0.00521 0.06191 -0.00506 -0.01651 184 4XZ 0.02750 0.04375 0.04621 0.00007 0.02621 185 4YZ -0.00169 -0.00881 0.01960 0.00625 0.00078 186 22 H 1S -0.00981 0.13724 0.00001 0.04847 -0.00005 187 2S -0.06556 0.09275 0.00001 0.11412 -0.00004 188 23 H 1S -0.04602 -0.16913 -0.00002 -0.05863 -0.00003 189 2S -0.04797 -0.08227 -0.00003 -0.22655 -0.00007 76 77 78 79 80 V V V V V Eigenvalues -- 0.58250 0.58292 0.60597 0.62645 0.64668 1 1 C 1S -0.00891 -0.00932 0.02908 0.02168 -0.02630 2 2S -0.08547 0.05733 -0.18625 0.03484 0.02394 3 2PX -0.02858 0.31447 -0.00976 -0.32414 0.16996 4 2PY 0.08476 -0.13215 0.06474 -0.14511 -0.05257 5 2PZ -0.07116 0.07100 -0.13893 0.12587 0.36223 6 3S 0.15625 0.30090 0.35848 -0.46925 -0.01164 7 3PX 0.07527 -0.28562 0.07169 0.30997 -0.15392 8 3PY -0.26335 -0.03700 -0.04293 0.97346 0.04380 9 3PZ 0.24056 0.54001 -0.00877 -0.40629 -0.12378 10 4XX 0.00088 -0.00089 0.00583 0.01252 0.01637 11 4YY -0.00430 0.01010 -0.03165 -0.02123 -0.03420 12 4ZZ -0.01254 -0.00560 0.03948 0.02513 -0.01697 13 4XY -0.02278 -0.02067 -0.02105 0.01567 -0.01089 14 4XZ -0.01225 -0.00582 0.05174 -0.02295 -0.04420 15 4YZ -0.00253 0.01000 -0.01165 -0.02274 0.01010 16 2 C 1S 0.00589 -0.00317 -0.01172 -0.00304 -0.02000 17 2S -0.00918 0.03728 0.07000 -0.06133 0.05903 18 2PX -0.01150 -0.09687 0.13851 -0.11856 -0.17765 19 2PY -0.27890 -0.02770 0.09680 0.27453 -0.27653 20 2PZ 0.03305 -0.05750 0.14587 -0.15844 -0.13692 21 3S 0.24812 -0.11852 -0.03654 -0.09641 -0.38034 22 3PX 0.02061 0.28198 -0.27181 0.31620 0.48849 23 3PY 0.49906 0.34433 -0.07024 -0.64313 0.55997 24 3PZ -0.09944 0.11612 -0.24090 0.47759 0.39451 25 4XX -0.01870 0.01552 0.00730 0.02495 -0.00749 26 4YY 0.05390 -0.00789 0.01428 -0.06544 -0.03101 27 4ZZ -0.01852 -0.00040 -0.01550 0.01611 0.01499 28 4XY -0.01112 -0.00928 0.01495 0.03493 -0.00996 29 4XZ 0.01942 -0.01845 0.00465 -0.02933 -0.03331 30 4YZ -0.00125 -0.00669 0.01440 0.03396 -0.00651 31 3 C 1S 0.00589 0.00319 -0.01173 -0.00304 0.02000 32 2S -0.00917 -0.03732 0.07004 -0.06129 -0.05901 33 2PX -0.01181 0.09683 0.13856 -0.11841 0.17772 34 2PY 0.27891 -0.02706 -0.09679 -0.27452 -0.27645 35 2PZ 0.03291 0.05755 0.14591 -0.15842 0.13700 36 3S 0.24821 0.11908 -0.03671 -0.09651 0.38031 37 3PX 0.02148 -0.28194 -0.27192 0.31574 -0.48867 38 3PY -0.49961 0.34316 0.07022 0.64321 0.55975 39 3PZ -0.09907 -0.11630 -0.24109 0.47744 -0.39476 40 4XX -0.01868 -0.01558 0.00730 0.02496 0.00748 41 4YY 0.05389 0.00801 0.01428 -0.06543 0.03103 42 4ZZ -0.01852 0.00037 -0.01550 0.01609 -0.01499 43 4XY 0.01113 -0.00925 -0.01495 -0.03493 -0.00993 44 4XZ 0.01939 0.01849 0.00465 -0.02932 0.03333 45 4YZ 0.00128 -0.00668 -0.01440 -0.03397 -0.00648 46 4 C 1S -0.00893 0.00930 0.02908 0.02170 0.02629 47 2S -0.08536 -0.05756 -0.18625 0.03479 -0.02400 48 2PX -0.02786 -0.31448 -0.00974 -0.32417 -0.16979 49 2PY -0.08443 -0.13237 -0.06475 0.14502 -0.05267 50 2PZ -0.07116 -0.07121 -0.13891 0.12563 -0.36227 51 3S 0.15659 -0.30047 0.35867 -0.46941 0.01199 52 3PX 0.07459 0.28578 0.07163 0.30992 0.15371 53 3PY 0.26316 -0.03626 0.04304 -0.97338 0.04437 54 3PZ 0.24192 -0.53943 -0.00882 -0.40657 0.12396 55 4XX 0.00089 0.00089 0.00583 0.01250 -0.01639 56 4YY -0.00428 -0.01011 -0.03164 -0.02121 0.03422 57 4ZZ -0.01257 0.00557 0.03949 0.02514 0.01696 58 4XY 0.02284 -0.02062 0.02104 -0.01567 -0.01089 59 4XZ -0.01227 0.00579 0.05175 -0.02293 0.04421 60 4YZ 0.00251 0.01000 0.01164 0.02275 0.01009 61 5 C 1S -0.00575 -0.03423 -0.03173 -0.01268 -0.05546 62 2S -0.12948 0.03399 -0.25533 -0.05680 0.18081 63 2PX -0.27840 -0.22395 0.28201 -0.07760 -0.04374 64 2PY -0.05181 -0.00491 -0.17025 -0.15601 0.20110 65 2PZ 0.11108 0.03192 -0.37529 -0.06265 -0.11232 66 3S -0.08462 0.46108 0.36779 0.53629 -0.25881 67 3PX 0.24711 0.02230 -0.26717 -0.01741 -0.05763 68 3PY 0.07628 -0.24452 0.10793 0.23185 -0.45537 69 3PZ 0.01328 -0.70397 0.43473 -0.23777 -0.19062 70 4XX 0.00724 0.01971 0.00895 0.02719 0.03743 71 4YY -0.02014 -0.00672 -0.04866 -0.03030 -0.04946 72 4ZZ -0.01915 -0.03027 -0.06212 -0.00618 -0.02546 73 4XY -0.00813 0.00553 0.03206 0.00824 -0.00424 74 4XZ -0.02572 0.00223 -0.07268 0.02848 -0.02730 75 4YZ -0.00021 -0.00217 -0.00732 0.02141 -0.01834 76 6 C 1S -0.00581 0.03421 -0.03173 -0.01264 0.05547 77 2S -0.12938 -0.03434 -0.25536 -0.05689 -0.18080 78 2PX -0.27894 0.22338 0.28201 -0.07754 0.04380 79 2PY 0.05194 -0.00477 0.17026 0.15608 0.20103 80 2PZ 0.11114 -0.03167 -0.37524 -0.06255 0.11236 81 3S -0.08383 -0.46125 0.36791 0.53624 0.25853 82 3PX 0.24724 -0.02178 -0.26719 -0.01734 0.05763 83 3PY -0.07585 -0.24476 -0.10796 -0.23224 -0.45529 84 3PZ 0.01190 0.70400 0.43459 -0.23738 0.19073 85 4XX 0.00727 -0.01969 0.00896 0.02717 -0.03745 86 4YY -0.02013 0.00667 -0.04867 -0.03028 0.04947 87 4ZZ -0.01922 0.03022 -0.06212 -0.00616 0.02546 88 4XY 0.00811 0.00555 -0.03206 -0.00824 -0.00423 89 4XZ -0.02570 -0.00229 -0.07268 0.02850 0.02728 90 4YZ 0.00021 -0.00216 0.00732 -0.02142 -0.01831 91 7 H 1S -0.04961 -0.01782 -0.06018 -0.04101 -0.15374 92 2S 0.08915 0.05278 0.08311 -0.42042 0.05214 93 8 H 1S -0.04368 0.01055 -0.09633 0.10366 -0.02477 94 2S 0.00636 -0.09281 -0.08772 0.14018 0.04381 95 9 H 1S -0.04369 -0.01067 -0.09634 0.10364 0.02478 96 2S 0.00620 0.09282 -0.08773 0.14013 -0.04392 97 10 H 1S -0.04970 0.01773 -0.06015 -0.04092 0.15381 98 2S 0.08918 -0.05257 0.08314 -0.42044 -0.05193 99 11 H 1S -0.05389 -0.07893 -0.31626 -0.09196 -0.17403 100 2S -0.01684 0.21879 -0.00294 0.11512 0.10984 101 12 H 1S -0.05399 0.07883 -0.31626 -0.09185 0.17412 102 2S -0.01638 -0.21886 -0.00293 0.11496 -0.10994 103 13 C 1S -0.01711 0.01932 -0.01706 -0.00680 -0.02228 104 2S -0.29002 0.05916 -0.03845 -0.11545 -0.01578 105 2PX -0.15329 0.40967 0.01952 0.05573 -0.07505 106 2PY 0.17086 0.32180 0.18695 -0.12294 -0.33185 107 2PZ -0.13861 0.13199 0.03315 -0.06759 -0.14269 108 3S 0.16008 -0.37716 -0.12928 0.36415 -0.14450 109 3PX 0.44328 -1.05077 -0.00351 0.00403 0.24998 110 3PY -0.46832 -0.06499 -0.39704 0.31375 0.76166 111 3PZ 0.24987 -0.11169 0.04082 -0.04642 0.13347 112 4XX -0.01768 -0.03018 -0.01017 0.01022 0.04523 113 4YY -0.04860 0.05334 -0.02622 0.00996 -0.06453 114 4ZZ 0.02177 -0.02936 -0.00096 -0.03994 0.00359 115 4XY 0.03363 0.00082 -0.00221 0.00516 -0.00137 116 4XZ -0.02815 -0.00449 -0.00236 -0.01022 -0.00387 117 4YZ 0.02368 -0.01272 0.00916 0.05940 0.00981 118 14 C 1S -0.01706 -0.01936 -0.01706 -0.00680 0.02229 119 2S -0.28998 -0.05982 -0.03846 -0.11544 0.01581 120 2PX -0.15239 -0.41006 0.01949 0.05568 0.07502 121 2PY -0.17156 0.32145 -0.18699 0.12281 -0.33185 122 2PZ -0.13845 -0.13234 0.03313 -0.06746 0.14268 123 3S 0.15947 0.37755 -0.12913 0.36455 0.14440 124 3PX 0.44103 1.05184 -0.00341 0.00420 -0.24997 125 3PY 0.46841 -0.06400 0.39721 -0.31317 0.76170 126 3PZ 0.24993 0.11231 0.04098 -0.04646 -0.13340 127 4XX -0.01774 0.03014 -0.01018 0.01020 -0.04524 128 4YY -0.04849 -0.05346 -0.02621 0.00998 0.06453 129 4ZZ 0.02170 0.02941 -0.00096 -0.03994 -0.00357 130 4XY -0.03363 0.00074 0.00221 -0.00516 -0.00138 131 4XZ -0.02816 0.00443 -0.00235 -0.01021 0.00388 132 4YZ -0.02365 -0.01277 -0.00916 -0.05940 0.00985 133 15 H 1S -0.08017 0.11273 -0.04670 -0.30016 -0.19564 134 2S 0.34589 -0.08403 0.19254 -0.04782 -0.13948 135 16 H 1S -0.07991 -0.11285 -0.04668 -0.30007 0.19582 136 2S 0.34569 0.08475 0.19263 -0.04765 0.13948 137 17 H 1S -0.05010 0.00908 -0.15018 0.03704 0.02388 138 2S -0.05611 -0.08841 -0.01944 0.23081 -0.03219 139 18 H 1S -0.05004 -0.00918 -0.15019 0.03701 -0.02390 140 2S -0.05623 0.08828 -0.01948 0.23079 0.03208 141 19 C 1S -0.01338 -0.00001 -0.00394 -0.00911 0.00001 142 2S 0.13389 0.00012 0.01478 0.00611 0.00000 143 2PX -0.31948 -0.00032 -0.04697 -0.11423 0.00004 144 2PY 0.00032 -0.28184 0.00000 -0.00005 0.00401 145 2PZ -0.28026 -0.00026 -0.03454 -0.08454 0.00002 146 3S -0.20406 -0.00019 0.07410 0.04469 -0.00004 147 3PX 1.22958 0.00130 0.08594 0.44146 -0.00014 148 3PY -0.00050 0.46354 0.00000 0.00009 -0.04086 149 3PZ 0.95429 0.00093 0.09782 0.31175 -0.00009 150 4XX 0.02724 0.00003 -0.00285 0.01225 0.00000 151 4YY -0.03109 -0.00003 0.00298 0.02451 -0.00001 152 4ZZ -0.03339 -0.00003 -0.00043 -0.05073 0.00001 153 4XY 0.00001 -0.00163 0.00000 -0.00001 -0.00914 154 4XZ 0.03160 0.00004 0.00663 0.01390 0.00000 155 4YZ -0.00002 0.02010 0.00000 0.00000 0.00020 156 20 O 1S 0.00071 -0.00088 0.00393 0.00281 0.00559 157 2S -0.14465 0.07509 -0.02419 -0.12857 -0.01186 158 2PX -0.02954 0.06677 0.01762 0.02360 -0.08604 159 2PY 0.05399 0.03370 0.03974 -0.12472 -0.05803 160 2PZ -0.11945 0.08357 0.00200 -0.03879 0.05791 161 3S 0.41811 0.12207 0.05899 0.22955 -0.23290 162 3PX 0.02828 -0.06891 -0.02946 -0.00896 0.13486 163 3PY -0.09397 -0.04915 0.06801 -0.04125 0.00772 164 3PZ 0.04621 -0.16703 -0.01205 0.04070 0.02847 165 4XX -0.04439 0.04129 0.00667 -0.04046 -0.03514 166 4YY -0.01083 0.01300 -0.00891 -0.03626 0.01874 167 4ZZ -0.05724 0.04082 -0.00433 -0.04196 0.00243 168 4XY -0.02361 0.03589 0.00069 -0.02321 -0.00373 169 4XZ -0.02224 0.05860 0.01145 -0.00161 -0.02440 170 4YZ -0.01672 0.02155 0.00409 -0.00721 -0.00298 171 21 O 1S 0.00071 0.00088 0.00393 0.00281 -0.00559 172 2S -0.14449 -0.07536 -0.02417 -0.12858 0.01195 173 2PX -0.02939 -0.06686 0.01761 0.02363 0.08602 174 2PY -0.05403 0.03362 -0.03974 0.12466 -0.05808 175 2PZ -0.11930 -0.08382 0.00200 -0.03883 -0.05788 176 3S 0.41824 -0.12136 0.05889 0.22963 0.23270 177 3PX 0.02819 0.06901 -0.02944 -0.00897 -0.13483 178 3PY 0.09405 -0.04900 -0.06803 0.04125 0.00771 179 3PZ 0.04586 0.16716 -0.01203 0.04075 -0.02850 180 4XX -0.04432 -0.04138 0.00667 -0.04044 0.03516 181 4YY -0.01080 -0.01301 -0.00891 -0.03627 -0.01871 182 4ZZ -0.05715 -0.04093 -0.00433 -0.04197 -0.00240 183 4XY 0.02354 0.03594 -0.00069 0.02321 -0.00374 184 4XZ -0.02213 -0.05867 0.01145 -0.00161 0.02439 185 4YZ 0.01667 0.02158 -0.00409 0.00721 -0.00298 186 22 H 1S -0.20341 -0.00023 -0.03743 -0.10412 0.00004 187 2S -0.10958 -0.00013 0.00858 -0.05190 0.00002 188 23 H 1S -0.23758 -0.00023 -0.02167 -0.22000 0.00007 189 2S -0.56461 -0.00059 -0.08107 -0.10702 0.00004 81 82 83 84 85 V V V V V Eigenvalues -- 0.65171 0.68028 0.69177 0.72548 0.73815 1 1 C 1S 0.01397 -0.00842 -0.01429 -0.00263 -0.00059 2 2S -0.21848 0.01749 0.19796 0.20498 -0.02598 3 2PX 0.26827 0.02125 0.00021 -0.60140 0.31954 4 2PY 0.18278 0.00750 -0.30009 0.00470 -0.13161 5 2PZ -0.06297 -0.03472 -0.04322 -0.05530 -0.20366 6 3S 0.74007 -0.24374 -0.43021 -0.65670 -0.46648 7 3PX -0.39129 -0.13868 0.38481 1.28401 -0.57625 8 3PY -0.61099 0.01715 0.67446 -0.02751 0.44618 9 3PZ -0.24665 0.38552 -0.09341 0.44606 -0.10096 10 4XX -0.00162 0.01036 0.01114 -0.01101 -0.01417 11 4YY 0.01557 -0.00524 -0.03446 0.03788 0.00752 12 4ZZ -0.01441 -0.00481 0.01711 -0.00588 -0.01531 13 4XY -0.00391 0.02113 0.01553 0.00185 -0.02189 14 4XZ 0.03869 -0.02207 0.00296 -0.00526 -0.01398 15 4YZ 0.01260 0.02804 -0.00586 -0.01375 -0.01524 16 2 C 1S -0.03344 -0.01268 -0.00232 0.02057 0.00226 17 2S 0.36319 0.14244 0.06150 -0.07659 -0.02996 18 2PX 0.18185 0.05329 0.11949 -0.02752 -0.17421 19 2PY -0.43153 -0.38021 -0.03937 -0.27247 0.05969 20 2PZ 0.18921 0.00878 -0.21923 -0.14519 -0.11634 21 3S -1.35460 -0.49360 0.19871 0.88301 0.04545 22 3PX -0.73043 -0.17918 -0.18197 0.18449 0.57234 23 3PY 1.10594 1.17790 0.02551 0.60362 -0.56081 24 3PZ -0.70715 -0.22577 0.55635 0.47791 0.48931 25 4XX 0.00855 0.02160 -0.02303 0.02159 -0.01864 26 4YY -0.03530 -0.03474 0.01660 0.01567 0.00760 27 4ZZ 0.01897 0.01539 0.02914 -0.00282 0.01239 28 4XY -0.00596 -0.00587 0.08187 0.00065 0.00116 29 4XZ -0.00446 0.02043 0.01862 0.04490 -0.02132 30 4YZ -0.00854 0.00059 -0.01216 0.02206 -0.00454 31 3 C 1S 0.03344 0.01268 -0.00232 0.02057 -0.00225 32 2S -0.36319 -0.14246 0.06157 -0.07659 0.02996 33 2PX -0.18181 -0.05326 0.11960 -0.02754 0.17414 34 2PY -0.43155 -0.38020 0.03944 0.27256 0.05974 35 2PZ -0.18932 -0.00885 -0.21916 -0.14517 0.11637 36 3S 1.35462 0.49366 0.19838 0.88299 -0.04550 37 3PX 0.73035 0.17909 -0.18242 0.18453 -0.57211 38 3PY 1.10601 1.17786 -0.02582 -0.60400 -0.56084 39 3PZ 0.70749 0.22601 0.55594 0.47788 -0.48953 40 4XX -0.00854 -0.02160 -0.02302 0.02160 0.01865 41 4YY 0.03529 0.03474 0.01659 0.01567 -0.00760 42 4ZZ -0.01897 -0.01539 0.02914 -0.00282 -0.01239 43 4XY -0.00599 -0.00587 -0.08188 -0.00065 0.00118 44 4XZ 0.00446 -0.02043 0.01862 0.04491 0.02132 45 4YZ -0.00854 0.00060 0.01216 -0.02206 -0.00454 46 4 C 1S -0.01397 0.00842 -0.01428 -0.00264 0.00059 47 2S 0.21851 -0.01749 0.19789 0.20498 0.02601 48 2PX -0.26833 -0.02134 0.00016 -0.60149 -0.31946 49 2PY 0.18285 0.00749 0.30001 -0.00470 -0.13171 50 2PZ 0.06294 0.03477 -0.04328 -0.05529 0.20348 51 3S -0.74026 0.24371 -0.42979 -0.65668 0.46663 52 3PX 0.39139 0.13887 0.38483 1.28423 0.57606 53 3PY -0.61131 0.01714 -0.67404 0.02753 0.44656 54 3PZ 0.24658 -0.38563 -0.09345 0.44628 0.10140 55 4XX 0.00162 -0.01036 0.01113 -0.01102 0.01415 56 4YY -0.01558 0.00524 -0.03445 0.03788 -0.00750 57 4ZZ 0.01443 0.00481 0.01712 -0.00588 0.01531 58 4XY -0.00391 0.02113 -0.01554 -0.00186 -0.02190 59 4XZ -0.03869 0.02207 0.00297 -0.00526 0.01397 60 4YZ 0.01261 0.02804 0.00585 0.01375 -0.01523 61 5 C 1S 0.02705 0.01105 -0.00309 -0.00262 -0.01280 62 2S -0.03192 0.07470 0.11115 -0.06391 0.01150 63 2PX -0.20961 0.42528 -0.03935 0.10124 0.28309 64 2PY -0.11673 -0.02750 0.03274 -0.01835 0.22131 65 2PZ 0.17568 -0.32686 0.09959 -0.03112 -0.05324 66 3S 0.27779 -0.33997 0.06815 -0.21080 -0.31280 67 3PX 0.34099 -0.67917 -0.04611 -0.30916 -0.49904 68 3PY 0.37545 -0.37669 0.06221 0.11393 -0.00566 69 3PZ -0.24945 0.65714 -0.30904 0.15584 0.61361 70 4XX -0.00578 -0.00644 -0.00539 0.00330 0.00988 71 4YY 0.02391 -0.00064 0.01209 -0.01485 -0.02902 72 4ZZ 0.01604 0.01299 0.00241 -0.00506 -0.00717 73 4XY 0.00470 -0.00628 -0.00836 0.00299 0.00715 74 4XZ 0.04811 -0.00091 0.02597 -0.00398 -0.00669 75 4YZ -0.00861 -0.00424 0.05508 -0.02041 0.01716 76 6 C 1S -0.02706 -0.01105 -0.00307 -0.00261 0.01280 77 2S 0.03190 -0.07470 0.11108 -0.06392 -0.01146 78 2PX 0.20959 -0.42524 -0.03934 0.10120 -0.28303 79 2PY -0.11666 -0.02753 -0.03269 0.01846 0.22130 80 2PZ -0.17572 0.32685 0.09964 -0.03115 0.05316 81 3S -0.27763 0.33999 0.06853 -0.21063 0.31254 82 3PX -0.34100 0.67908 -0.04611 -0.30912 0.49911 83 3PY 0.37535 -0.37665 -0.06240 -0.11399 -0.00559 84 3PZ 0.24940 -0.65718 -0.30915 0.15573 -0.61333 85 4XX 0.00579 0.00643 -0.00540 0.00329 -0.00988 86 4YY -0.02392 0.00064 0.01211 -0.01484 0.02902 87 4ZZ -0.01605 -0.01298 0.00242 -0.00506 0.00716 88 4XY 0.00470 -0.00628 0.00836 -0.00299 0.00716 89 4XZ -0.04811 0.00092 0.02598 -0.00398 0.00670 90 4YZ -0.00862 -0.00424 -0.05508 0.02041 0.01719 91 7 H 1S 0.00794 -0.11807 -0.09503 0.08249 0.11910 92 2S 0.08404 0.02833 -0.18103 -0.03274 -0.15552 93 8 H 1S -0.16704 -0.09446 -0.26507 0.14315 0.00002 94 2S -0.29320 -0.23793 0.07197 -0.08446 0.29277 95 9 H 1S 0.16702 0.09443 -0.26510 0.14317 0.00016 96 2S 0.29324 0.23795 0.07186 -0.08453 -0.29280 97 10 H 1S -0.00797 0.11807 -0.09499 0.08246 -0.11907 98 2S -0.08414 -0.02836 -0.18091 -0.03274 0.15568 99 11 H 1S 0.12493 0.04827 -0.07862 -0.01079 -0.11888 100 2S -0.07850 -0.20187 0.22970 -0.01110 -0.02332 101 12 H 1S -0.12500 -0.04824 -0.07857 -0.01074 0.11891 102 2S 0.07857 0.20189 0.22969 -0.01109 0.02313 103 13 C 1S -0.00301 0.01236 -0.01251 0.01721 -0.00356 104 2S -0.14489 -0.01087 0.24294 0.17818 -0.30947 105 2PX -0.25111 0.24592 0.00245 0.08646 -0.33629 106 2PY 0.09192 0.03579 0.19383 0.05975 0.35315 107 2PZ -0.00408 -0.02759 0.30361 -0.10751 0.10838 108 3S 0.82820 -0.15687 -0.58334 -0.73293 1.81405 109 3PX 0.69242 -0.66917 -0.20409 -0.10493 0.96941 110 3PY -0.46498 -0.11381 -0.42027 -0.34480 -1.05977 111 3PZ 0.46829 -0.05539 -0.52449 -0.00363 0.36083 112 4XX -0.01583 -0.02125 -0.02834 -0.00625 -0.02784 113 4YY 0.01912 0.00451 0.00311 0.01199 0.05515 114 4ZZ -0.00199 0.00772 0.03119 0.02418 -0.01515 115 4XY 0.00552 -0.00003 -0.01239 -0.04183 0.01507 116 4XZ 0.01721 -0.01094 -0.01008 -0.00442 0.00249 117 4YZ -0.00195 -0.00793 0.01281 -0.01984 0.00172 118 14 C 1S 0.00301 -0.01236 -0.01251 0.01722 0.00355 119 2S 0.14491 0.01087 0.24293 0.17822 0.30953 120 2PX 0.25113 -0.24592 0.00240 0.08653 0.33620 121 2PY 0.09190 0.03579 -0.19384 -0.05970 0.35320 122 2PZ 0.00413 0.02757 0.30362 -0.10753 -0.10829 123 3S -0.82825 0.15682 -0.58326 -0.73331 -1.81382 124 3PX -0.69246 0.66921 -0.20398 -0.10518 -0.96927 125 3PY -0.46496 -0.11380 0.42041 0.34460 -1.06002 126 3PZ -0.46836 0.05540 -0.52457 -0.00380 -0.36084 127 4XX 0.01583 0.02126 -0.02835 -0.00625 0.02783 128 4YY -0.01911 -0.00450 0.00311 0.01198 -0.05514 129 4ZZ 0.00199 -0.00772 0.03119 0.02418 0.01513 130 4XY 0.00552 -0.00003 0.01239 0.04183 0.01501 131 4XZ -0.01721 0.01094 -0.01008 -0.00442 -0.00248 132 4YZ -0.00196 -0.00793 -0.01281 0.01985 0.00170 133 15 H 1S 0.03768 0.14251 -0.09264 0.15539 0.00474 134 2S 0.30782 -0.04328 0.05760 0.10480 0.30459 135 16 H 1S -0.03776 -0.14254 -0.09262 0.15537 -0.00493 136 2S -0.30778 0.04329 0.05762 0.10468 -0.30451 137 17 H 1S -0.08925 -0.09929 0.11474 0.01211 0.17248 138 2S -0.27917 -0.27599 0.11299 0.12622 0.24091 139 18 H 1S 0.08929 0.09931 0.11469 0.01206 -0.17250 140 2S 0.27922 0.27600 0.11285 0.12619 -0.24092 141 19 C 1S 0.00000 0.00000 -0.00618 0.02052 0.00000 142 2S 0.00000 0.00000 0.09210 0.00946 0.00001 143 2PX 0.00000 0.00000 0.01963 -0.03796 0.00005 144 2PY -0.01459 0.05937 -0.00001 0.00001 0.04078 145 2PZ -0.00003 0.00000 -0.15447 0.04669 -0.00008 146 3S 0.00002 0.00000 -0.06235 -0.10403 0.00002 147 3PX -0.00001 0.00002 -0.30977 -0.03014 -0.00017 148 3PY 0.01175 -0.09566 0.00002 -0.00005 -0.17807 149 3PZ 0.00009 0.00002 0.41038 -0.24252 0.00026 150 4XX 0.00000 0.00000 -0.00404 -0.01179 0.00001 151 4YY 0.00001 0.00000 0.02020 -0.00830 0.00002 152 4ZZ -0.00001 0.00000 -0.01101 0.04668 -0.00003 153 4XY -0.00650 0.01355 0.00000 0.00000 -0.00509 154 4XZ 0.00000 0.00000 -0.05211 0.01091 -0.00002 155 4YZ -0.00623 -0.00341 0.00000 0.00000 -0.00593 156 20 O 1S 0.00306 -0.00532 -0.00255 -0.01048 0.00591 157 2S 0.08953 -0.08653 -0.03185 0.03914 0.05296 158 2PX -0.07769 0.11960 0.13654 0.13292 -0.06781 159 2PY -0.03030 0.05698 0.09921 0.07874 -0.01610 160 2PZ 0.01280 -0.13668 -0.09672 -0.01339 0.01193 161 3S -0.51416 0.46027 0.39355 0.21367 -0.50775 162 3PX 0.13521 -0.12466 -0.21863 -0.22014 0.19601 163 3PY 0.08223 -0.06049 -0.05742 -0.05992 0.10751 164 3PZ 0.06453 0.00466 -0.05046 -0.05640 0.12981 165 4XX 0.01615 -0.00965 0.03325 0.01995 0.01823 166 4YY 0.02506 -0.03829 -0.02544 0.01238 -0.00105 167 4ZZ 0.01864 -0.02237 -0.01076 -0.00368 0.02302 168 4XY -0.00929 0.00119 0.00983 0.00298 -0.02225 169 4XZ -0.01857 0.00571 0.04168 -0.00043 -0.02491 170 4YZ -0.02211 0.01684 0.00350 0.02438 -0.04002 171 21 O 1S -0.00306 0.00532 -0.00255 -0.01048 -0.00590 172 2S -0.08957 0.08652 -0.03185 0.03912 -0.05298 173 2PX 0.07772 -0.11960 0.13654 0.13294 0.06775 174 2PY -0.03028 0.05698 -0.09922 -0.07873 -0.01596 175 2PZ -0.01282 0.13669 -0.09672 -0.01338 -0.01195 176 3S 0.51427 -0.46025 0.39358 0.21382 0.50755 177 3PX -0.13524 0.12465 -0.21866 -0.22022 -0.19587 178 3PY 0.08223 -0.06048 0.05741 0.05993 0.10737 179 3PZ -0.06455 -0.00466 -0.05046 -0.05645 -0.12981 180 4XX -0.01616 0.00965 0.03325 0.01995 -0.01823 181 4YY -0.02508 0.03829 -0.02545 0.01237 0.00102 182 4ZZ -0.01865 0.02237 -0.01077 -0.00369 -0.02301 183 4XY -0.00929 0.00119 -0.00983 -0.00298 -0.02223 184 4XZ 0.01858 -0.00570 0.04167 -0.00043 0.02492 185 4YZ -0.02211 0.01684 -0.00350 -0.02439 -0.03999 186 22 H 1S 0.00000 0.00000 0.20243 0.11879 0.00003 187 2S 0.00003 -0.00001 0.17284 -0.04188 0.00010 188 23 H 1S -0.00004 -0.00001 -0.13335 0.27276 -0.00014 189 2S -0.00003 -0.00001 -0.03648 -0.00131 -0.00001 86 87 88 89 90 V V V V V Eigenvalues -- 0.74712 0.76305 0.80486 0.81304 0.82473 1 1 C 1S 0.01330 0.00255 0.01209 -0.01071 -0.00455 2 2S 0.02121 0.13460 -0.15462 0.27163 -0.12698 3 2PX 0.05416 0.03431 0.34001 -0.02889 0.08317 4 2PY -0.28881 -0.10261 0.08667 -0.12295 0.03058 5 2PZ -0.05075 -0.55737 -0.16222 0.18854 -0.06290 6 3S -0.25844 0.13583 0.58132 -0.73568 0.49470 7 3PX -0.13915 0.12721 -1.21178 0.01498 -0.14551 8 3PY 1.04296 -0.01028 -0.02327 0.13480 -0.10992 9 3PZ -0.15735 1.26027 -0.06884 -0.78511 0.23319 10 4XX 0.01095 -0.03178 0.02418 -0.00885 0.00132 11 4YY -0.03193 0.02717 -0.03336 0.01844 -0.01718 12 4ZZ 0.01939 0.03467 0.01518 -0.00201 0.00396 13 4XY -0.00147 -0.00034 0.01275 0.00435 -0.00288 14 4XZ 0.00290 0.00951 0.01782 0.00125 -0.00678 15 4YZ -0.00555 -0.04400 0.00465 0.01691 -0.00799 16 2 C 1S -0.00491 0.02120 -0.00061 0.00547 -0.00248 17 2S 0.06884 0.08085 -0.01306 0.05602 0.04205 18 2PX -0.05012 -0.18922 -0.01355 -0.01727 0.02752 19 2PY 0.14832 -0.13648 0.22718 0.00290 0.03279 20 2PZ -0.05480 -0.02904 0.38739 -0.06991 -0.03270 21 3S -0.26743 0.14596 0.07855 -0.35968 -0.14355 22 3PX 0.22073 0.65372 -0.23006 -0.01033 -0.03073 23 3PY -0.45952 0.15070 -1.04904 -0.17374 -0.05949 24 3PZ 0.30547 0.14096 -1.30886 0.19106 -0.01607 25 4XX 0.00634 0.02778 -0.04700 0.02609 0.00361 26 4YY -0.01690 0.00218 0.01877 -0.00963 0.00598 27 4ZZ 0.01475 0.00979 0.02143 -0.00801 -0.00600 28 4XY 0.04705 -0.00062 0.00244 0.00565 -0.01016 29 4XZ -0.01872 0.00569 -0.01295 -0.00611 -0.01203 30 4YZ 0.02501 0.04248 -0.01035 0.00551 0.01622 31 3 C 1S -0.00491 0.02120 0.00062 0.00547 -0.00248 32 2S 0.06885 0.08088 0.01307 0.05599 0.04211 33 2PX -0.04998 -0.18924 0.01350 -0.01732 0.02770 34 2PY -0.14834 0.13639 0.22722 -0.00290 -0.03282 35 2PZ -0.05477 -0.02904 -0.38732 -0.06982 -0.03289 36 3S -0.26749 0.14592 -0.07878 -0.35954 -0.14355 37 3PX 0.22019 0.65378 0.23012 -0.01022 -0.03126 38 3PY 0.45940 -0.15022 -1.04905 0.17385 0.05971 39 3PZ 0.30527 0.14108 1.30872 0.19088 -0.01554 40 4XX 0.00635 0.02777 0.04700 0.02608 0.00361 41 4YY -0.01690 0.00220 -0.01877 -0.00963 0.00599 42 4ZZ 0.01474 0.00978 -0.02143 -0.00800 -0.00601 43 4XY -0.04704 0.00063 0.00243 -0.00565 0.01016 44 4XZ -0.01872 0.00569 0.01295 -0.00611 -0.01202 45 4YZ -0.02501 -0.04248 -0.01033 -0.00551 -0.01622 46 4 C 1S 0.01330 0.00256 -0.01210 -0.01071 -0.00454 47 2S 0.02120 0.13452 0.15469 0.27157 -0.12696 48 2PX 0.05405 0.03451 -0.34001 -0.02883 0.08315 49 2PY 0.28877 0.10271 0.08672 0.12295 -0.03056 50 2PZ -0.05064 -0.55742 0.16225 0.18846 -0.06288 51 3S -0.25807 0.13590 -0.58149 -0.73573 0.49456 52 3PX -0.13898 0.12679 1.21170 0.01484 -0.14540 53 3PY -1.04270 0.00994 -0.02338 -0.13490 0.10969 54 3PZ -0.15750 1.26011 0.06858 -0.78505 0.23291 55 4XX 0.01095 -0.03178 -0.02419 -0.00885 0.00133 56 4YY -0.03193 0.02716 0.03337 0.01844 -0.01719 57 4ZZ 0.01940 0.03467 -0.01518 -0.00202 0.00396 58 4XY 0.00146 0.00035 0.01275 -0.00436 0.00288 59 4XZ 0.00291 0.00951 -0.01783 0.00125 -0.00677 60 4YZ 0.00554 0.04401 0.00464 -0.01691 0.00799 61 5 C 1S -0.01223 -0.02002 0.02024 0.01430 0.00355 62 2S 0.02243 0.21869 -0.05084 -0.07757 -0.04129 63 2PX -0.22106 -0.07106 0.06549 0.17873 -0.09746 64 2PY -0.11383 -0.16092 0.17428 0.23610 0.00279 65 2PZ 0.05010 -0.20233 -0.02546 -0.05898 -0.06323 66 3S 0.27092 -0.95289 -0.57491 0.97459 -0.19764 67 3PX 0.16994 0.23196 -0.28362 -0.25690 0.19304 68 3PY 0.25421 0.45424 -0.64328 -0.65035 0.08989 69 3PZ -0.39397 0.45518 0.66260 -0.05505 0.20502 70 4XX 0.02255 0.02449 -0.00099 -0.04548 0.00859 71 4YY -0.01616 -0.00378 -0.02834 0.01700 -0.00641 72 4ZZ -0.00169 -0.02143 0.02642 0.02660 -0.00919 73 4XY 0.00061 -0.02103 0.00259 0.02250 -0.01103 74 4XZ -0.00215 0.00216 0.01637 0.00749 0.01044 75 4YZ 0.05009 -0.05560 -0.00007 0.02723 -0.02498 76 6 C 1S -0.01222 -0.02003 -0.02025 0.01431 0.00354 77 2S 0.02243 0.21872 0.05085 -0.07763 -0.04117 78 2PX -0.22121 -0.07097 -0.06547 0.17875 -0.09751 79 2PY 0.11390 0.16080 0.17423 -0.23616 -0.00294 80 2PZ 0.05016 -0.20229 0.02549 -0.05905 -0.06321 81 3S 0.27105 -0.95318 0.57522 0.97449 -0.19830 82 3PX 0.17015 0.23180 0.28358 -0.25691 0.19330 83 3PY -0.25426 -0.45417 -0.64302 0.65058 -0.08953 84 3PZ -0.39430 0.45530 -0.66273 -0.05455 0.20511 85 4XX 0.02255 0.02450 0.00098 -0.04549 0.00860 86 4YY -0.01614 -0.00380 0.02835 0.01699 -0.00644 87 4ZZ -0.00169 -0.02142 -0.02641 0.02660 -0.00918 88 4XY -0.00060 0.02102 0.00257 -0.02250 0.01103 89 4XZ -0.00214 0.00216 -0.01638 0.00749 0.01045 90 4YZ -0.05009 0.05560 -0.00008 -0.02723 0.02498 91 7 H 1S -0.03173 0.13873 -0.02175 0.04550 -0.05993 92 2S -0.43294 -0.05343 0.10149 0.00586 0.03177 93 8 H 1S -0.05682 0.24706 -0.19036 0.11712 0.02688 94 2S 0.20381 0.20487 0.36155 -0.02064 -0.04343 95 9 H 1S -0.05684 0.24703 0.19034 0.11706 0.02687 96 2S 0.20363 0.20500 -0.36141 -0.02049 -0.04370 97 10 H 1S -0.03175 0.13880 0.02177 0.04553 -0.05993 98 2S -0.43286 -0.05355 -0.10152 0.00578 0.03172 99 11 H 1S -0.15963 -0.03605 0.01132 0.02833 0.08465 100 2S 0.32040 -0.11195 -0.43472 -0.20998 -0.17848 101 12 H 1S -0.15958 -0.03612 -0.01141 0.02835 0.08464 102 2S 0.32044 -0.11194 0.43475 -0.21024 -0.17859 103 13 C 1S 0.00483 -0.00630 -0.00772 0.00233 -0.02180 104 2S -0.13205 0.14667 0.06511 0.03768 0.01809 105 2PX -0.01093 -0.16299 0.14948 -0.09572 -0.02927 106 2PY 0.02964 -0.09322 -0.45785 0.11424 -0.01708 107 2PZ -0.02774 0.20282 0.16799 -0.02381 -0.01179 108 3S 0.12719 0.23450 -1.02551 -0.13381 0.06228 109 3PX -0.12384 0.10725 -0.61647 0.23521 0.04004 110 3PY -0.12475 0.32942 1.70497 -0.30804 0.11655 111 3PZ 0.06554 -0.18946 -0.36396 0.14833 -0.05698 112 4XX -0.01210 -0.02358 0.01204 0.02510 -0.04626 113 4YY -0.02135 0.03119 -0.07974 -0.01740 0.01784 114 4ZZ 0.01807 0.00370 0.02497 0.02679 -0.01478 115 4XY -0.07011 0.03955 -0.00315 0.00070 0.00224 116 4XZ 0.02714 0.02692 0.01693 0.05695 -0.05356 117 4YZ -0.05114 -0.01242 -0.01771 -0.02223 0.02974 118 14 C 1S 0.00483 -0.00631 0.00772 0.00232 -0.02180 119 2S -0.13192 0.14649 -0.06511 0.03763 0.01819 120 2PX -0.01077 -0.16314 -0.14949 -0.09570 -0.02928 121 2PY -0.02943 0.09304 -0.45787 -0.11413 0.01699 122 2PZ -0.02769 0.20283 -0.16799 -0.02368 -0.01200 123 3S 0.12619 0.23563 1.02549 -0.13394 0.06254 124 3PX -0.12446 0.10774 0.61654 0.23507 0.04030 125 3PY 0.12404 -0.32872 1.70504 0.30756 -0.11586 126 3PZ 0.06505 -0.18907 0.36394 0.14799 -0.05622 127 4XX -0.01209 -0.02360 -0.01202 0.02509 -0.04625 128 4YY -0.02138 0.03122 0.07973 -0.01742 0.01786 129 4ZZ 0.01808 0.00369 -0.02497 0.02679 -0.01477 130 4XY 0.07012 -0.03955 -0.00314 -0.00070 -0.00224 131 4XZ 0.02713 0.02692 -0.01690 0.05695 -0.05355 132 4YZ 0.05114 0.01241 -0.01771 0.02224 -0.02975 133 15 H 1S 0.30469 0.03161 0.15998 0.11605 -0.23262 134 2S -0.30873 -0.22572 -0.76538 0.03738 0.12753 135 16 H 1S 0.30473 0.03161 -0.15991 0.11610 -0.23264 136 2S -0.30910 -0.22543 0.76530 0.03701 0.12815 137 17 H 1S 0.01820 0.08876 0.17674 -0.00379 -0.05362 138 2S 0.26099 0.15191 -0.54932 0.21732 0.07937 139 18 H 1S 0.01815 0.08883 -0.17663 -0.00370 -0.05367 140 2S 0.26090 0.15202 0.54928 0.21716 0.07976 141 19 C 1S -0.01032 -0.01308 -0.00001 -0.03637 0.04840 142 2S -0.06053 0.09792 -0.00004 -0.29444 0.17755 143 2PX -0.10444 0.07460 0.00004 0.33840 0.11410 144 2PY 0.00002 -0.00001 0.00342 -0.00002 -0.00003 145 2PZ 0.25446 -0.04924 -0.00001 -0.54437 -0.68789 146 3S 0.01804 -0.15520 0.00011 0.67903 -0.44942 147 3PX 0.66016 -0.20946 -0.00004 -0.61509 -0.35118 148 3PY -0.00009 0.00005 -0.07796 0.00006 0.00006 149 3PZ -0.78167 0.14731 0.00005 1.32620 1.42312 150 4XX -0.05434 -0.01378 -0.00001 -0.05381 -0.04505 151 4YY -0.05374 0.03190 0.00000 -0.02640 0.01358 152 4ZZ 0.06081 -0.01819 -0.00001 0.01011 0.11156 153 4XY 0.00000 0.00000 0.01158 0.00000 0.00000 154 4XZ 0.11368 -0.00893 0.00001 0.06823 0.07691 155 4YZ 0.00000 0.00000 0.01395 0.00000 0.00001 156 20 O 1S -0.01074 0.00577 0.00410 0.00802 -0.00382 157 2S -0.03468 -0.02261 -0.03047 -0.18142 0.17791 158 2PX -0.04327 -0.07609 -0.01808 -0.19284 0.17574 159 2PY 0.16250 -0.08080 0.01316 -0.04404 0.02577 160 2PZ 0.07623 0.00929 0.00091 -0.07582 0.20058 161 3S 0.25876 -0.07785 0.13725 0.00561 -0.14733 162 3PX -0.05308 0.11341 0.10038 0.26615 -0.11899 163 3PY -0.19175 0.03889 -0.12400 0.23162 -0.13618 164 3PZ 0.04972 0.02476 0.02617 -0.06398 -0.31843 165 4XX -0.00700 0.00828 -0.01902 -0.04715 0.07347 166 4YY 0.02040 -0.01747 0.02966 -0.06181 0.06073 167 4ZZ -0.04617 -0.01041 -0.01717 -0.05524 0.03654 168 4XY 0.01372 -0.00860 0.03109 0.02245 -0.03533 169 4XZ -0.03087 0.00714 0.00348 -0.03573 -0.00758 170 4YZ 0.03916 -0.01440 0.01024 0.03353 0.02397 171 21 O 1S -0.01074 0.00578 -0.00410 0.00802 -0.00382 172 2S -0.03471 -0.02256 0.03039 -0.18143 0.17794 173 2PX -0.04323 -0.07613 0.01797 -0.19284 0.17574 174 2PY -0.16251 0.08080 0.01317 0.04403 -0.02577 175 2PZ 0.07623 0.00929 -0.00094 -0.07581 0.20054 176 3S 0.25910 -0.07819 -0.13720 0.00567 -0.14754 177 3PX -0.05323 0.11354 -0.10026 0.26616 -0.11894 178 3PY 0.19184 -0.03895 -0.12407 -0.23160 0.13609 179 3PZ 0.04965 0.02482 -0.02615 -0.06396 -0.31842 180 4XX -0.00700 0.00829 0.01900 -0.04715 0.07348 181 4YY 0.02039 -0.01747 -0.02969 -0.06181 0.06073 182 4ZZ -0.04618 -0.01039 0.01714 -0.05524 0.03655 183 4XY -0.01374 0.00861 0.03108 -0.02246 0.03534 184 4XZ -0.03086 0.00713 -0.00349 -0.03573 -0.00759 185 4YZ -0.03918 0.01442 0.01024 -0.03353 -0.02397 186 22 H 1S -0.42989 -0.10575 -0.00011 -0.53910 -0.10219 187 2S -0.18977 0.23699 0.00008 1.03447 1.09346 188 23 H 1S 0.32967 -0.14093 -0.00006 0.00715 0.76025 189 2S -0.03566 0.06897 -0.00004 -1.06670 -1.32133 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84781 0.84911 0.85910 0.86660 1 1 C 1S -0.01295 0.01209 -0.00767 0.00058 -0.02483 2 2S 0.06642 -0.00517 -0.06928 0.09003 0.23060 3 2PX -0.13258 -0.14515 0.25009 -0.02746 0.02276 4 2PY -0.00032 0.17035 0.24155 -0.04595 0.23524 5 2PZ -0.00485 -0.02376 0.16203 0.01899 0.12382 6 3S -0.32118 -0.21131 1.44463 -0.06092 -0.78237 7 3PX 0.48945 0.32490 -1.39706 -0.19561 -0.30415 8 3PY -0.28811 -0.27639 -1.22483 0.00089 -0.25851 9 3PZ 0.74741 0.39168 -0.48603 -0.32988 -0.36026 10 4XX -0.03973 0.01097 -0.01073 0.01118 0.05055 11 4YY 0.04021 0.01006 -0.00026 -0.00269 -0.08246 12 4ZZ -0.01087 -0.00433 0.03241 0.00404 0.03978 13 4XY -0.00201 0.00964 -0.03195 -0.01346 -0.00921 14 4XZ -0.03136 -0.00029 0.00022 0.00554 0.00511 15 4YZ -0.00529 -0.00708 0.00127 -0.00983 0.04976 16 2 C 1S 0.00709 -0.00207 -0.00894 0.01127 0.00078 17 2S -0.15867 -0.23733 0.10990 0.18670 0.05344 18 2PX -0.38880 -0.16756 0.00301 -0.39055 -0.18615 19 2PY -0.22258 -0.09870 0.18005 0.04227 0.14424 20 2PZ 0.24027 0.31053 0.15362 0.28349 0.18839 21 3S 0.14397 0.88868 -0.87162 -0.75908 -0.07335 22 3PX 1.39281 0.18123 -0.25563 0.62106 0.42770 23 3PY 1.09146 0.44062 -0.92956 -0.32849 -0.51461 24 3PZ -0.41627 -0.45437 -1.15063 -0.36889 -0.85212 25 4XX 0.01279 -0.06161 0.03277 -0.02718 -0.00382 26 4YY -0.02647 -0.00721 0.02132 0.00211 0.01360 27 4ZZ -0.00695 0.03955 -0.06727 0.05612 -0.00073 28 4XY 0.00450 0.04178 -0.00436 0.07056 0.01465 29 4XZ -0.00591 0.02823 -0.04333 -0.02885 -0.00049 30 4YZ -0.00805 -0.08284 0.00594 -0.03947 0.00627 31 3 C 1S -0.00708 -0.00211 0.00894 0.01126 -0.00078 32 2S 0.15878 -0.23676 -0.11076 0.18670 -0.05345 33 2PX 0.38888 -0.16738 -0.00378 -0.39055 0.18624 34 2PY -0.22259 0.09779 0.18045 -0.04229 0.14430 35 2PZ -0.24045 0.31101 -0.15234 0.28340 -0.18844 36 3S -0.14454 0.88503 0.87486 -0.75938 0.07350 37 3PX -1.39296 0.17949 0.25649 0.62098 -0.42792 38 3PY 1.09164 -0.43634 -0.93138 0.32838 -0.51495 39 3PZ 0.41669 -0.45890 1.14866 -0.36865 0.85208 40 4XX -0.01276 -0.06149 -0.03302 -0.02717 0.00382 41 4YY 0.02647 -0.00713 -0.02134 0.00210 -0.01358 42 4ZZ 0.00693 0.03931 0.06744 0.05612 0.00072 43 4XY 0.00452 -0.04177 -0.00456 -0.07056 0.01466 44 4XZ 0.00589 0.02805 0.04343 -0.02888 0.00050 45 4YZ -0.00809 0.08280 0.00628 0.03945 0.00628 46 4 C 1S 0.01294 0.01206 0.00772 0.00058 0.02483 47 2S -0.06626 -0.00540 0.06927 0.09004 -0.23056 48 2PX 0.13257 -0.14408 -0.25065 -0.02743 -0.02277 49 2PY -0.00017 -0.17142 0.24083 0.04581 0.23509 50 2PZ 0.00502 -0.02321 -0.16216 0.01893 -0.12382 51 3S 0.32070 -0.20532 -1.44534 -0.06028 0.78234 52 3PX -0.48947 0.31905 1.39828 -0.19572 0.30422 53 3PY -0.28834 0.28135 -1.22347 -0.00010 -0.25805 54 3PZ -0.74818 0.38971 0.48760 -0.32959 0.36046 55 4XX 0.03973 0.01097 0.01077 0.01117 -0.05055 56 4YY -0.04020 0.01001 0.00030 -0.00267 0.08246 57 4ZZ 0.01086 -0.00418 -0.03242 0.00406 -0.03977 58 4XY -0.00201 -0.00951 -0.03198 0.01347 -0.00921 59 4XZ 0.03136 -0.00025 -0.00022 0.00554 -0.00510 60 4YZ -0.00531 0.00708 0.00130 0.00987 0.04977 61 5 C 1S 0.01250 -0.01442 -0.01507 0.00234 0.02009 62 2S -0.25396 0.11414 -0.04133 0.05291 -0.19904 63 2PX 0.03031 0.02735 0.33335 -0.01743 -0.18903 64 2PY -0.35207 -0.15115 -0.43466 0.10251 0.09689 65 2PZ -0.04056 0.08858 0.27562 -0.19385 -0.45526 66 3S 1.50891 -0.57827 1.44930 0.40454 -0.16892 67 3PX -0.19926 -0.11047 -1.39365 0.03553 0.57381 68 3PY 0.79548 0.32806 1.95047 -0.34657 -0.59515 69 3PZ -0.26983 -0.12083 -1.49197 0.25295 1.43846 70 4XX -0.01688 0.01196 -0.01000 -0.03510 -0.01869 71 4YY 0.04399 0.00403 0.06332 0.01869 -0.03643 72 4ZZ -0.02805 -0.01550 -0.01941 0.01808 0.00621 73 4XY -0.00167 -0.00060 -0.00842 0.02052 -0.01836 74 4XZ -0.02265 -0.01508 -0.00492 -0.01951 0.03007 75 4YZ 0.00642 0.00053 -0.00572 -0.00657 -0.04854 76 6 C 1S -0.01249 -0.01448 0.01501 0.00233 -0.02009 77 2S 0.25388 0.11409 0.04181 0.05288 0.19904 78 2PX -0.03024 0.02860 -0.33326 -0.01725 0.18901 79 2PY -0.35223 0.15254 -0.43407 -0.10234 0.09687 80 2PZ 0.04054 0.08968 -0.27535 -0.19356 0.45530 81 3S -1.50810 -0.57343 -1.45167 0.40556 0.16867 82 3PX 0.19910 -0.11580 1.39329 0.03481 -0.57375 83 3PY 0.79593 -0.33466 1.94915 0.34577 -0.59506 84 3PZ 0.26974 -0.12667 1.49183 0.25163 -1.43837 85 4XX 0.01685 0.01193 0.01004 -0.03511 0.01869 86 4YY -0.04399 0.00424 -0.06329 0.01871 0.03644 87 4ZZ 0.02808 -0.01554 0.01934 0.01808 -0.00623 88 4XY -0.00169 0.00063 -0.00843 -0.02052 -0.01835 89 4XZ 0.02264 -0.01507 0.00485 -0.01952 -0.03007 90 4YZ 0.00639 -0.00050 -0.00573 0.00655 -0.04853 91 7 H 1S 0.00291 -0.01663 -0.15612 0.01232 -0.27999 92 2S 0.03425 0.18359 0.62774 0.04642 0.68917 93 8 H 1S 0.05989 -0.34768 0.12371 -0.17155 -0.06947 94 2S 0.48218 0.33320 0.10862 0.85489 0.56173 95 9 H 1S -0.05965 -0.34726 -0.12512 -0.17153 0.06944 96 2S -0.48233 0.33339 -0.10707 0.85477 -0.56189 97 10 H 1S -0.00288 -0.01733 0.15604 0.01228 0.27993 98 2S -0.03436 0.18636 -0.62682 0.04675 -0.68884 99 11 H 1S 0.00727 -0.08538 -0.17995 0.01236 0.32306 100 2S 0.22439 0.32963 1.42319 -0.26918 -1.28265 101 12 H 1S -0.00727 -0.08601 0.17957 0.01219 -0.32305 102 2S -0.22448 0.33485 -1.42198 -0.26820 1.28259 103 13 C 1S 0.01140 0.01841 -0.01120 -0.00749 -0.00192 104 2S -0.20707 -0.10803 0.01775 -0.17976 -0.03710 105 2PX -0.03433 0.28162 0.01667 -0.14894 -0.06441 106 2PY -0.07554 -0.17970 0.09765 0.06817 0.29332 107 2PZ 0.43100 0.18625 -0.20949 -0.07076 -0.13764 108 3S -0.14310 0.27378 0.02998 0.22087 0.57128 109 3PX -0.25684 -0.44048 0.06851 0.38530 0.27766 110 3PY 0.86422 0.36953 -0.06458 -0.12796 -0.85361 111 3PZ -1.63435 -0.45273 0.71990 0.25849 0.42892 112 4XX -0.00627 -0.00613 0.03308 0.03809 0.01769 113 4YY -0.02541 0.00695 0.00860 -0.02733 0.03878 114 4ZZ -0.02270 -0.01031 -0.03380 -0.01444 -0.03352 115 4XY -0.00161 -0.00517 0.01220 -0.00307 0.01095 116 4XZ -0.01040 0.01903 -0.00457 -0.00246 -0.01685 117 4YZ -0.00334 -0.01468 0.00899 -0.03405 0.01820 118 14 C 1S -0.01140 0.01836 0.01127 -0.00749 0.00193 119 2S 0.20710 -0.10774 -0.01816 -0.17970 0.03725 120 2PX 0.03413 0.28173 -0.01564 -0.14889 0.06448 121 2PY -0.07568 0.17932 0.09830 -0.06802 0.29332 122 2PZ -0.43114 0.18514 0.21017 -0.07069 0.13761 123 3S 0.14297 0.27363 -0.02903 0.22032 -0.57155 124 3PX 0.25717 -0.44011 -0.07005 0.38506 -0.27779 125 3PY 0.86457 -0.36895 -0.06590 0.12732 -0.85359 126 3PZ 1.63466 -0.44879 -0.72152 0.25825 -0.42888 127 4XX 0.00629 -0.00600 -0.03309 0.03809 -0.01770 128 4YY 0.02540 0.00699 -0.00858 -0.02735 -0.03876 129 4ZZ 0.02272 -0.01041 0.03375 -0.01444 0.03353 130 4XY -0.00160 0.00512 0.01220 0.00308 0.01092 131 4XZ 0.01041 0.01903 0.00463 -0.00246 0.01684 132 4YZ -0.00333 0.01465 0.00905 0.03406 0.01818 133 15 H 1S 0.01650 0.09828 -0.22815 0.00722 -0.23065 134 2S -1.13670 -0.48644 0.52131 0.13258 0.63618 135 16 H 1S -0.01640 0.09742 0.22851 0.00729 0.23061 136 2S 1.13685 -0.48364 -0.52300 0.13225 -0.63604 137 17 H 1S 0.09492 0.28492 -0.15545 0.37645 -0.01489 138 2S -0.65342 -0.85414 -0.07446 -0.43649 -0.42652 139 18 H 1S -0.09507 0.28422 0.15668 0.37646 0.01482 140 2S 0.65398 -0.85413 0.07100 -0.43636 0.42657 141 19 C 1S 0.00000 -0.02398 -0.00004 0.02831 -0.00001 142 2S -0.00015 0.31796 0.00060 -0.59396 0.00022 143 2PX -0.00007 0.19467 0.00035 -0.21491 0.00008 144 2PY 0.00073 0.00000 -0.00219 0.00000 -0.00928 145 2PZ 0.00018 -0.19875 -0.00034 -0.11720 0.00004 146 3S 0.00027 -0.61863 -0.00119 1.22445 -0.00048 147 3PX 0.00024 -0.53394 -0.00097 0.49916 -0.00019 148 3PY 0.00700 0.00019 -0.09532 0.00002 0.00538 149 3PZ -0.00031 0.28979 0.00051 0.49447 -0.00012 150 4XX 0.00004 -0.06543 -0.00011 0.07533 -0.00002 151 4YY -0.00003 0.06316 0.00012 -0.11121 0.00004 152 4ZZ -0.00003 0.01436 0.00002 -0.00165 0.00000 153 4XY -0.00332 0.00002 -0.01040 0.00000 -0.00183 154 4XZ -0.00003 0.04599 0.00008 -0.02616 0.00000 155 4YZ 0.00987 -0.00001 0.00671 0.00000 0.00533 156 20 O 1S -0.00563 -0.00134 0.00254 0.00108 -0.00061 157 2S -0.05967 -0.08374 -0.03945 0.04947 0.06787 158 2PX -0.03275 -0.06135 -0.02021 0.04895 -0.04436 159 2PY -0.00381 -0.03346 -0.04186 0.02111 0.01545 160 2PZ 0.10960 0.02563 0.01487 0.00319 0.06113 161 3S 0.44820 0.32681 -0.10623 -0.32741 -0.21284 162 3PX -0.13623 0.03397 0.13984 0.02739 0.06195 163 3PY -0.10130 -0.06203 0.04494 0.04654 0.03204 164 3PZ -0.04449 -0.06595 -0.00035 -0.00501 -0.05707 165 4XX -0.01363 0.00678 -0.03784 -0.04698 0.01166 166 4YY -0.01388 -0.03641 -0.01541 0.05671 -0.00090 167 4ZZ -0.01919 -0.04037 0.01267 0.02829 0.03898 168 4XY 0.01599 -0.01924 -0.01332 0.03675 -0.01762 169 4XZ 0.00865 0.01961 0.00046 -0.02893 0.01099 170 4YZ -0.00542 0.02710 -0.01173 -0.00718 -0.01496 171 21 O 1S 0.00563 -0.00133 -0.00255 0.00108 0.00061 172 2S 0.05968 -0.08384 0.03920 0.04944 -0.06786 173 2PX 0.03272 -0.06140 0.01997 0.04896 0.04431 174 2PY -0.00386 0.03363 -0.04175 -0.02110 0.01546 175 2PZ -0.10972 0.02560 -0.01475 0.00318 -0.06111 176 3S -0.44838 0.32609 0.10732 -0.32727 0.21290 177 3PX 0.13627 0.03461 -0.13968 0.02737 -0.06190 178 3PY -0.10135 0.06179 0.04517 -0.04651 0.03204 179 3PZ 0.04467 -0.06593 0.00010 -0.00499 0.05704 180 4XX 0.01359 0.00665 0.03787 -0.04699 -0.01162 181 4YY 0.01389 -0.03646 0.01530 0.05672 0.00088 182 4ZZ 0.01921 -0.04031 -0.01280 0.02828 -0.03897 183 4XY 0.01595 0.01929 -0.01325 -0.03676 -0.01759 184 4XZ -0.00867 0.01960 -0.00038 -0.02893 -0.01097 185 4YZ -0.00539 -0.02706 -0.01182 0.00717 -0.01495 186 22 H 1S 0.00018 -0.41027 -0.00071 0.47310 -0.00013 187 2S -0.00051 0.92157 0.00165 -0.78785 0.00028 188 23 H 1S -0.00015 -0.00230 -0.00003 0.18047 -0.00007 189 2S 0.00024 -0.02305 0.00001 -0.76014 0.00026 96 97 98 99 100 V V V V V Eigenvalues -- 0.88229 0.88805 0.89108 0.89725 0.90402 1 1 C 1S 0.00053 -0.01292 0.01886 0.01044 0.01557 2 2S -0.13905 -0.06864 -0.36474 -0.13207 -0.01559 3 2PX 0.02545 0.20297 -0.00448 -0.01503 0.00094 4 2PY -0.21458 -0.08414 -0.56250 -0.10845 -0.24449 5 2PZ 0.08241 0.18603 0.22041 -0.06064 -0.01832 6 3S -0.18091 -0.84708 0.34214 0.35962 -0.09779 7 3PX -0.09530 -0.71855 -0.49813 0.46815 0.15672 8 3PY 0.76109 0.45466 1.66287 0.42357 0.79160 9 3PZ -0.45368 -1.62404 -1.11010 0.85221 0.22170 10 4XX -0.01884 -0.01328 -0.02544 0.01856 -0.00327 11 4YY 0.00700 -0.00986 0.06497 0.00386 0.03559 12 4ZZ -0.03105 -0.01744 -0.07996 -0.03204 -0.03984 13 4XY 0.02635 0.00760 0.02751 0.00941 0.00299 14 4XZ -0.02748 -0.03113 -0.00586 0.02191 0.03274 15 4YZ 0.01746 0.05802 0.04533 -0.03356 0.01635 16 2 C 1S 0.00605 0.00292 -0.00258 -0.02599 -0.00464 17 2S -0.41349 -0.17263 -0.01482 -0.02958 0.19079 18 2PX 0.10096 0.44436 -0.05096 0.05783 -0.11017 19 2PY -0.10037 0.11307 0.07003 0.01965 0.00357 20 2PZ 0.13613 -0.23752 0.33670 -0.04351 0.11752 21 3S 0.72210 0.21420 0.28295 0.75999 0.05661 22 3PX -0.09452 -1.51555 -0.07535 0.08253 0.37016 23 3PY 0.05469 -0.90381 -0.73448 0.30411 0.07344 24 3PZ -0.25011 0.42187 -1.16556 0.19473 -0.21972 25 4XX 0.01082 0.03549 -0.01359 -0.03489 -0.01974 26 4YY -0.07128 -0.00134 0.00108 0.03677 0.03695 27 4ZZ -0.00718 -0.05812 0.01591 -0.01898 0.02126 28 4XY -0.07033 -0.02940 -0.02395 -0.00862 -0.00998 29 4XZ -0.00611 -0.02386 0.02677 0.03470 0.04776 30 4YZ -0.00874 -0.00301 -0.03641 0.05580 0.01270 31 3 C 1S 0.00605 -0.00290 0.00260 -0.02599 -0.00464 32 2S -0.41343 0.17299 0.01435 -0.02941 0.19082 33 2PX 0.10053 -0.44447 0.05120 0.05760 -0.11018 34 2PY 0.10047 0.11292 0.07022 -0.01949 -0.00360 35 2PZ 0.13667 0.23735 -0.33663 -0.04367 0.11751 36 3S 0.72243 -0.21534 -0.28246 0.75965 0.05655 37 3PX -0.09313 1.51562 0.07493 0.08358 0.37022 38 3PY -0.05494 -0.90334 -0.73462 -0.30545 -0.07329 39 3PZ -0.25139 -0.42168 1.16522 0.19554 -0.21962 40 4XX 0.01078 -0.03546 0.01364 -0.03490 -0.01975 41 4YY -0.07128 0.00136 -0.00117 0.03678 0.03696 42 4ZZ -0.00712 0.05814 -0.01594 -0.01896 0.02127 43 4XY 0.07034 -0.02946 -0.02385 0.00858 0.00997 44 4XZ -0.00605 0.02383 -0.02680 0.03471 0.04775 45 4YZ 0.00877 -0.00300 -0.03638 -0.05582 -0.01269 46 4 C 1S 0.00057 0.01291 -0.01887 0.01044 0.01557 47 2S -0.13941 0.06884 0.36465 -0.13183 -0.01557 48 2PX 0.02526 -0.20297 0.00456 -0.01522 0.00096 49 2PY 0.21518 -0.08430 -0.56236 0.10817 0.24447 50 2PZ 0.08247 -0.18605 -0.22039 -0.06089 -0.01829 51 3S -0.17997 0.84692 -0.34240 0.36005 -0.09784 52 3PX -0.09499 0.71824 0.49773 0.46925 0.15669 53 3PY -0.76267 0.45523 1.66243 -0.42257 -0.79160 54 3PZ -0.45335 1.62381 1.10948 0.85415 0.22159 55 4XX -0.01886 0.01328 0.02539 0.01858 -0.00326 56 4YY 0.00710 0.00985 -0.06497 0.00383 0.03559 57 4ZZ -0.03114 0.01749 0.07996 -0.03198 -0.03984 58 4XY -0.02637 0.00762 0.02749 -0.00940 -0.00299 59 4XZ -0.02747 0.03114 0.00582 0.02194 0.03275 60 4YZ -0.01744 0.05800 0.04528 0.03363 -0.01634 61 5 C 1S -0.02134 0.00682 -0.00468 0.00553 -0.00765 62 2S 0.01060 -0.10176 0.14384 -0.02004 0.32304 63 2PX 0.21909 -0.07800 -0.06349 0.00434 0.19882 64 2PY -0.12679 -0.24798 -0.09342 -0.08502 -0.20402 65 2PZ 0.26853 -0.38543 -0.18870 -0.05547 0.36309 66 3S 0.25330 -0.06318 -1.07397 -0.75942 -0.90204 67 3PX -0.39118 0.32465 0.35870 -0.05418 -0.50413 68 3PY 0.19465 1.47854 0.48832 0.66824 0.63512 69 3PZ -0.87666 2.04384 1.23479 0.10157 -0.88025 70 4XX 0.02894 -0.02090 0.01254 -0.00048 0.02032 71 4YY -0.01103 0.02740 0.01767 -0.03661 0.00911 72 4ZZ -0.02054 -0.03481 -0.04459 0.02685 0.02659 73 4XY 0.03163 -0.00484 -0.00543 -0.06954 0.01824 74 4XZ 0.00055 -0.02679 -0.00992 0.03461 -0.04270 75 4YZ 0.07043 -0.02097 0.00351 -0.04744 0.04596 76 6 C 1S -0.02136 -0.00680 0.00466 0.00553 -0.00765 77 2S 0.01086 0.10167 -0.14379 -0.01995 0.32306 78 2PX 0.21909 0.07780 0.06371 0.00439 0.19883 79 2PY 0.12665 -0.24821 -0.09334 0.08476 0.20400 80 2PZ 0.26873 0.38524 0.18901 -0.05506 0.36313 81 3S 0.25217 0.06376 1.07443 -0.75909 -0.90211 82 3PX -0.39107 -0.32427 -0.35903 -0.05452 -0.50417 83 3PY -0.19381 1.47939 0.48854 -0.66661 -0.63510 84 3PZ -0.87722 -2.04311 -1.23564 0.09913 -0.88038 85 4XX 0.02897 0.02088 -0.01251 -0.00046 0.02032 86 4YY -0.01102 -0.02737 -0.01766 -0.03665 0.00912 87 4ZZ -0.02057 0.03481 0.04455 0.02691 0.02659 88 4XY -0.03163 -0.00487 -0.00550 0.06953 -0.01824 89 4XZ 0.00055 0.02677 0.00991 0.03464 -0.04270 90 4YZ -0.07047 -0.02096 0.00341 0.04742 -0.04596 91 7 H 1S 0.12005 -0.00801 0.34314 0.05390 0.27993 92 2S -0.57786 -0.18627 -1.46323 -0.38814 -0.70990 93 8 H 1S 0.29747 0.27475 -0.11310 -0.21148 -0.12937 94 2S -0.47153 -1.08721 0.31803 -0.02488 0.39405 95 9 H 1S 0.29720 -0.27480 0.11367 -0.21159 -0.12939 96 2S -0.47043 1.08753 -0.31887 -0.02445 0.39412 97 10 H 1S 0.12049 0.00791 -0.34306 0.05376 0.27990 98 2S -0.57947 0.18684 1.46296 -0.38735 -0.70985 99 11 H 1S -0.26145 0.04362 0.03274 0.31303 -0.18765 100 2S 0.82976 -0.58370 -0.28808 -0.08062 1.15515 101 12 H 1S -0.26152 -0.04362 -0.03319 0.31299 -0.18766 102 2S 0.83008 0.58299 0.28898 -0.07997 1.15523 103 13 C 1S -0.00487 -0.00326 -0.00751 0.00909 -0.00626 104 2S -0.39790 -0.14896 -0.03112 -0.21450 0.36022 105 2PX -0.15063 -0.05270 -0.00047 0.14321 -0.00963 106 2PY -0.14642 -0.11950 0.09800 -0.13287 0.16697 107 2PZ 0.23092 0.23726 -0.21028 0.18812 -0.25248 108 3S 0.96488 0.20208 0.52364 0.50000 -0.83082 109 3PX 0.19034 -0.11926 0.26774 -0.34786 0.10321 110 3PY 0.39976 0.54017 -0.67938 0.25406 -0.45260 111 3PZ -0.43148 -0.83533 0.78729 -0.44446 0.58969 112 4XX -0.03901 -0.01940 0.02124 -0.02174 0.02826 113 4YY -0.01888 -0.02138 0.02187 -0.01306 0.01990 114 4ZZ -0.00333 -0.00288 -0.02033 0.01892 0.00552 115 4XY -0.02735 -0.00247 0.00118 -0.04093 0.04942 116 4XZ -0.00388 -0.00819 -0.00981 0.05603 -0.00385 117 4YZ -0.05376 -0.00731 0.01584 -0.01929 0.05178 118 14 C 1S -0.00488 0.00326 0.00750 0.00910 -0.00626 119 2S -0.39783 0.14945 0.03087 -0.21436 0.36021 120 2PX -0.15060 0.05275 0.00021 0.14323 -0.00961 121 2PY 0.14629 -0.11970 0.09806 0.13290 -0.16697 122 2PZ 0.23057 -0.23757 0.21041 0.18812 -0.25247 123 3S 0.96530 -0.20321 -0.52298 0.49950 -0.83075 124 3PX 0.19077 0.11927 -0.26734 -0.34787 0.10322 125 3PY -0.39880 0.54066 -0.67963 -0.25414 0.45263 126 3PZ -0.43017 0.83596 -0.78744 -0.44447 0.58982 127 4XX -0.03898 0.01944 -0.02128 -0.02175 0.02825 128 4YY -0.01885 0.02141 -0.02188 -0.01306 0.01989 129 4ZZ -0.00334 0.00287 0.02033 0.01895 0.00553 130 4XY 0.02735 -0.00252 0.00118 0.04094 -0.04942 131 4XZ -0.00387 0.00816 0.00977 0.05604 -0.00384 132 4YZ 0.05375 -0.00736 0.01588 0.01930 -0.05178 133 15 H 1S 0.14624 0.06528 -0.15911 0.16356 -0.22160 134 2S -0.76409 -0.78281 0.69978 -0.68065 0.92291 135 16 H 1S 0.14608 -0.06549 0.15918 0.16369 -0.22153 136 2S -0.76297 0.78385 -0.70016 -0.68064 0.92292 137 17 H 1S 0.02936 -0.17695 0.02078 -0.32002 -0.10508 138 2S -0.29066 0.72303 -0.69466 0.23292 -0.16445 139 18 H 1S 0.02956 0.17709 -0.02068 -0.31999 -0.10505 140 2S -0.29190 -0.72279 0.69442 0.23310 -0.16440 141 19 C 1S 0.01453 -0.00001 0.00001 -0.00424 0.01179 142 2S -0.11962 0.00032 0.00020 -0.79108 -0.10204 143 2PX -0.00896 0.00008 0.00009 -0.27497 -0.06518 144 2PY -0.00002 -0.00342 0.00625 0.00000 0.00000 145 2PZ -0.20254 0.00016 -0.00003 -0.15283 -0.02894 146 3S 0.14753 -0.00076 -0.00060 2.08164 0.36143 147 3PX 0.20361 -0.00013 0.00001 0.22278 -0.15376 148 3PY 0.00007 -0.00904 -0.06144 -0.00003 0.00001 149 3PZ 0.74321 -0.00042 0.00029 0.09591 -0.05839 150 4XX 0.05557 -0.00002 0.00003 -0.02242 -0.01674 151 4YY -0.05501 0.00004 -0.00001 -0.03575 0.01909 152 4ZZ -0.00945 0.00000 -0.00001 0.00221 0.02529 153 4XY 0.00001 0.01253 -0.00059 0.00000 0.00000 154 4XZ 0.00037 -0.00001 -0.00001 0.01679 -0.01500 155 4YZ 0.00001 0.00490 -0.00417 0.00000 0.00000 156 20 O 1S -0.00655 -0.00312 0.00205 -0.00257 0.00884 157 2S 0.06961 0.01699 -0.01100 -0.22848 -0.02618 158 2PX 0.09033 -0.06265 0.00441 0.03047 -0.07703 159 2PY 0.07786 0.04287 -0.00106 -0.20597 -0.15540 160 2PZ -0.05060 0.08824 -0.01984 -0.10004 0.08485 161 3S -0.08856 0.10417 -0.19066 0.28770 -0.15922 162 3PX -0.06672 0.00287 0.08754 -0.16544 0.13357 163 3PY -0.21629 -0.11032 0.05401 0.26973 0.34763 164 3PZ 0.04551 -0.05056 0.02653 0.06654 -0.12708 165 4XX -0.00978 0.00651 -0.01083 -0.07685 -0.00314 166 4YY 0.06134 0.00884 -0.01542 -0.06123 -0.03343 167 4ZZ 0.00613 0.00329 0.01263 -0.09616 0.00738 168 4XY 0.01304 0.01406 -0.02010 0.03746 -0.00433 169 4XZ -0.02067 -0.00264 -0.01088 -0.01821 0.00747 170 4YZ -0.00497 -0.00705 -0.00351 0.03302 -0.01020 171 21 O 1S -0.00655 0.00313 -0.00205 -0.00257 0.00884 172 2S 0.06956 -0.01690 0.01121 -0.22847 -0.02617 173 2PX 0.09038 0.06255 -0.00435 0.03052 -0.07704 174 2PY -0.07781 0.04278 -0.00126 0.20599 0.15540 175 2PZ -0.05069 -0.08812 0.01984 -0.10011 0.08483 176 3S -0.08879 -0.10425 0.19040 0.28772 -0.15929 177 3PX -0.06662 -0.00271 -0.08750 -0.16554 0.13362 178 3PY 0.21612 -0.11028 0.05438 -0.26976 -0.34764 179 3PZ 0.04560 0.05048 -0.02651 0.06659 -0.12704 180 4XX -0.00981 -0.00644 0.01087 -0.07683 -0.00314 181 4YY 0.06132 -0.00885 0.01551 -0.06122 -0.03342 182 4ZZ 0.00613 -0.00324 -0.01256 -0.09617 0.00738 183 4XY -0.01301 0.01410 -0.02009 -0.03747 0.00433 184 4XZ -0.02069 0.00267 0.01087 -0.01820 0.00747 185 4YZ 0.00497 -0.00703 -0.00349 -0.03303 0.01020 186 22 H 1S 0.20562 -0.00015 0.00003 0.16764 0.05331 187 2S -0.04131 0.00020 0.00020 -0.66482 -0.06508 188 23 H 1S 0.02034 -0.00009 -0.00009 0.23783 0.18578 189 2S -0.53137 0.00053 0.00004 -0.80028 -0.16652 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95055 0.96228 0.97337 0.98561 1 1 C 1S -0.00459 -0.00595 -0.00522 -0.00839 0.01181 2 2S 0.31139 -0.30327 -0.01778 0.16811 0.14265 3 2PX 0.04569 0.04964 0.03403 -0.02378 -0.00371 4 2PY 0.38746 -0.27615 0.01884 0.18980 0.04410 5 2PZ -0.07831 -0.00669 -0.04948 0.27834 -0.21079 6 3S -0.66519 0.84252 0.48381 -1.70528 -0.72946 7 3PX -0.17139 -0.21602 -0.16188 -0.24358 0.21426 8 3PY -0.80608 0.34739 -0.13474 -0.27446 -0.19091 9 3PZ -0.05410 -0.19726 0.54713 -2.11739 0.57272 10 4XX -0.00387 -0.03730 -0.01879 0.07710 -0.00585 11 4YY -0.02878 0.02238 -0.00613 -0.01804 0.05917 12 4ZZ 0.08431 -0.03674 0.02270 -0.07326 -0.02621 13 4XY -0.01546 0.00404 -0.05135 0.04803 0.02978 14 4XZ -0.01148 -0.02588 -0.02628 -0.02440 -0.00075 15 4YZ 0.01144 0.00127 0.01509 -0.02648 -0.02533 16 2 C 1S 0.01140 0.00822 0.02506 0.00751 0.00997 17 2S -0.21575 -0.39459 -0.70427 -0.17430 -0.18451 18 2PX 0.15062 0.30682 0.20016 0.03989 0.10947 19 2PY -0.00990 -0.19617 -0.21217 0.01818 -0.17249 20 2PZ -0.17910 0.19519 0.25213 0.08228 0.02683 21 3S 0.19505 0.80504 1.64232 -0.02251 0.49347 22 3PX -0.39655 -0.58459 -0.11423 -0.74160 -0.05485 23 3PY 0.03923 0.16846 0.43275 -0.55929 0.90856 24 3PZ 0.22516 -0.32020 -0.75642 0.12931 0.16207 25 4XX 0.03285 0.00019 0.02841 -0.10917 -0.03237 26 4YY -0.04094 -0.07181 -0.04729 -0.00709 -0.02118 27 4ZZ -0.01775 0.00946 -0.04868 0.09481 0.03789 28 4XY 0.00978 -0.00396 -0.01982 0.01477 -0.00558 29 4XZ -0.02102 -0.03072 -0.06515 -0.03660 0.00146 30 4YZ -0.03208 -0.06577 -0.00838 -0.02976 -0.01082 31 3 C 1S 0.01140 0.00822 -0.02506 -0.00751 -0.00997 32 2S -0.21575 -0.39454 0.70417 0.17452 0.18461 33 2PX 0.15063 0.30684 -0.20010 -0.03995 -0.10952 34 2PY 0.00991 0.19612 -0.21213 0.01815 -0.17251 35 2PZ -0.17904 0.19520 -0.25218 -0.08227 -0.02688 36 3S 0.19510 0.80497 -1.64214 0.02203 -0.49377 37 3PX -0.39659 -0.58470 0.11412 0.74174 0.05486 38 3PY -0.03924 -0.16841 0.43263 -0.55912 0.90864 39 3PZ 0.22487 -0.32038 0.75649 -0.12940 -0.16193 40 4XX 0.03286 0.00022 -0.02842 0.10917 0.03237 41 4YY -0.04095 -0.07182 0.04727 0.00713 0.02119 42 4ZZ -0.01776 0.00945 0.04869 -0.09481 -0.03789 43 4XY -0.00977 0.00397 -0.01983 0.01477 -0.00558 44 4XZ -0.02102 -0.03071 0.06514 0.03663 -0.00144 45 4YZ 0.03207 0.06575 -0.00838 -0.02976 -0.01080 46 4 C 1S -0.00459 -0.00595 0.00521 0.00839 -0.01181 47 2S 0.31130 -0.30338 0.01774 -0.16812 -0.14254 48 2PX 0.04570 0.04965 -0.03403 0.02380 0.00369 49 2PY -0.38743 0.27620 0.01881 0.18982 0.04403 50 2PZ -0.07838 -0.00671 0.04947 -0.27833 0.21084 51 3S -0.66476 0.84314 -0.48369 1.70538 0.72907 52 3PX -0.17147 -0.21605 0.16193 0.24341 -0.21427 53 3PY 0.80609 -0.34743 -0.13465 -0.27466 -0.19072 54 3PZ -0.05384 -0.19701 -0.54706 2.11739 -0.57303 55 4XX -0.00388 -0.03731 0.01879 -0.07710 0.00585 56 4YY -0.02878 0.02238 0.00612 0.01803 -0.05915 57 4ZZ 0.08431 -0.03673 -0.02269 0.07326 0.02621 58 4XY 0.01546 -0.00403 -0.05135 0.04802 0.02977 59 4XZ -0.01148 -0.02588 0.02627 0.02441 0.00075 60 4YZ -0.01145 -0.00128 0.01510 -0.02648 -0.02534 61 5 C 1S -0.00331 -0.00178 0.00184 -0.00021 -0.01006 62 2S 0.29411 -0.23115 0.13981 0.41430 -0.47080 63 2PX -0.03951 -0.13856 -0.05333 -0.02775 0.07724 64 2PY -0.10527 0.12458 0.19159 -0.22529 -0.08758 65 2PZ 0.09016 -0.16175 0.06450 -0.03417 -0.06226 66 3S -0.45297 0.64615 -0.56195 -1.29689 2.00089 67 3PX 0.12670 0.22402 -0.10732 0.43714 0.07733 68 3PY -0.06194 -0.26437 -1.00026 1.98229 0.70334 69 3PZ -0.00032 0.25035 -0.60272 1.16834 0.52359 70 4XX 0.02941 -0.00714 0.00573 0.01884 -0.03155 71 4YY 0.04953 -0.02604 -0.02118 0.03617 0.00087 72 4ZZ -0.03565 0.00569 0.02246 -0.00811 -0.03682 73 4XY 0.03046 0.01272 -0.01630 0.00656 0.02417 74 4XZ -0.00681 0.00224 0.02804 -0.02085 -0.02837 75 4YZ 0.04627 -0.02891 -0.00579 -0.00983 0.03072 76 6 C 1S -0.00331 -0.00178 -0.00184 0.00021 0.01006 77 2S 0.29412 -0.23108 -0.13975 -0.41423 0.47071 78 2PX -0.03951 -0.13857 0.05337 0.02778 -0.07721 79 2PY 0.10521 -0.12466 0.19162 -0.22528 -0.08761 80 2PZ 0.09020 -0.16174 -0.06447 0.03416 0.06227 81 3S -0.45301 0.64587 0.56171 1.29675 -2.00046 82 3PX 0.12662 0.22393 0.10727 -0.43715 -0.07736 83 3PY 0.06224 0.26495 -1.00041 1.98233 0.70359 84 3PZ -0.00049 0.25008 0.60264 -1.16823 -0.52362 85 4XX 0.02941 -0.00714 -0.00573 -0.01883 0.03155 86 4YY 0.04953 -0.02605 0.02119 -0.03616 -0.00088 87 4ZZ -0.03565 0.00571 -0.02245 0.00811 0.03682 88 4XY -0.03046 -0.01272 -0.01629 0.00655 0.02416 89 4XZ -0.00680 0.00225 -0.02804 0.02085 0.02837 90 4YZ -0.04627 0.02890 -0.00579 -0.00984 0.03071 91 7 H 1S -0.29943 0.18701 -0.04290 -0.08069 0.08780 92 2S 0.93907 -0.59460 0.14558 0.46001 -0.00298 93 8 H 1S 0.15885 0.21098 0.54826 -0.14285 0.07319 94 2S -0.47332 -0.66904 -0.93360 0.00534 -0.35331 95 9 H 1S 0.15885 0.21098 -0.54822 0.14280 -0.07323 96 2S -0.47333 -0.66914 0.93349 -0.00512 0.35345 97 10 H 1S -0.29939 0.18704 0.04285 0.08070 -0.08780 98 2S 0.93899 -0.59473 -0.14553 -0.46004 0.00316 99 11 H 1S -0.28606 0.09416 0.12561 -0.16339 -0.17230 100 2S 0.34983 -0.49406 -0.03132 0.39406 -0.24623 101 12 H 1S -0.28605 0.09421 -0.12563 0.16339 0.17226 102 2S 0.34983 -0.49410 0.03142 -0.39398 0.24618 103 13 C 1S 0.00372 0.00230 -0.00986 0.01328 0.00076 104 2S 0.12440 0.24924 -0.19012 -0.04745 0.64331 105 2PX 0.09299 0.14987 0.04024 -0.05849 -0.02044 106 2PY 0.03901 0.07757 0.07902 0.05723 -0.05213 107 2PZ 0.04490 -0.06239 -0.08632 0.00483 -0.26746 108 3S -0.18116 -0.67237 1.06272 0.20006 -2.50884 109 3PX -0.15078 -0.30227 0.07894 0.63753 -0.40856 110 3PY -0.08817 -0.29790 -0.66512 -0.29469 0.62091 111 3PZ -0.02570 0.14348 0.52817 0.19305 0.72121 112 4XX 0.02838 0.00516 0.00121 -0.01166 0.00749 113 4YY -0.00143 0.00942 0.00904 0.00977 -0.00056 114 4ZZ 0.00311 0.00926 -0.01371 0.01904 0.02257 115 4XY 0.02312 -0.01129 0.01148 -0.00042 -0.00697 116 4XZ 0.02627 0.01698 0.00275 -0.01191 -0.01165 117 4YZ -0.01466 0.07991 0.00316 -0.00800 0.01044 118 14 C 1S 0.00372 0.00229 0.00986 -0.01329 -0.00076 119 2S 0.12434 0.24914 0.19010 0.04741 -0.64332 120 2PX 0.09299 0.14990 -0.04026 0.05843 0.02038 121 2PY -0.03904 -0.07753 0.07901 0.05723 -0.05210 122 2PZ 0.04488 -0.06235 0.08629 -0.00488 0.26749 123 3S -0.18100 -0.67216 -1.06273 -0.19995 2.50890 124 3PX -0.15087 -0.30246 -0.07888 -0.63745 0.40871 125 3PY 0.08821 0.29780 -0.66509 -0.29473 0.62081 126 3PZ -0.02573 0.14324 -0.52810 -0.19294 -0.72133 127 4XX 0.02838 0.00516 -0.00121 0.01167 -0.00749 128 4YY -0.00142 0.00940 -0.00905 -0.00977 0.00056 129 4ZZ 0.00309 0.00926 0.01371 -0.01906 -0.02258 130 4XY -0.02313 0.01129 0.01148 -0.00042 -0.00697 131 4XZ 0.02626 0.01698 -0.00275 0.01191 0.01164 132 4YZ 0.01465 -0.07991 0.00317 -0.00798 0.01044 133 15 H 1S 0.01104 -0.15509 -0.05326 0.17768 -0.18500 134 2S 0.05147 0.57676 0.43602 0.10191 0.86966 135 16 H 1S 0.01098 -0.15510 0.05326 -0.17769 0.18499 136 2S 0.05149 0.57656 -0.43599 -0.10187 -0.86977 137 17 H 1S 0.10653 0.38367 0.32183 0.45445 0.25632 138 2S 0.05682 -0.74676 -1.05350 -0.37155 -0.51809 139 18 H 1S 0.10647 0.38354 -0.32179 -0.45451 -0.25635 140 2S 0.05675 -0.74663 1.05344 0.37169 0.51819 141 19 C 1S -0.00174 -0.00920 0.00000 0.00000 0.00000 142 2S -0.63069 -0.22688 0.00002 0.00003 0.00003 143 2PX -0.31098 -0.18005 0.00002 0.00003 0.00002 144 2PY 0.00000 0.00000 0.05359 -0.07030 -0.10988 145 2PZ -0.09741 0.10634 0.00000 0.00001 -0.00001 146 3S 1.69477 0.75663 -0.00006 -0.00013 -0.00009 147 3PX 0.24940 0.10201 -0.00001 0.00000 -0.00001 148 3PY 0.00000 -0.00001 -0.19173 0.09736 0.42748 149 3PZ 0.02740 -0.62150 0.00004 0.00005 0.00005 150 4XX -0.03709 -0.07254 0.00001 0.00001 0.00001 151 4YY -0.04327 0.02744 0.00000 -0.00001 0.00000 152 4ZZ 0.02588 0.02300 0.00000 -0.00001 0.00000 153 4XY 0.00000 0.00000 -0.02463 0.05418 0.03409 154 4XZ -0.00288 0.00546 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00079 0.03218 -0.04366 156 20 O 1S 0.00305 0.00299 0.00211 0.00135 0.00233 157 2S -0.07999 -0.08919 -0.10170 0.19494 0.21925 158 2PX -0.11496 -0.02816 0.02002 0.04363 -0.05866 159 2PY -0.15130 -0.10364 -0.08877 0.23633 0.06522 160 2PZ 0.04845 -0.02440 -0.11103 -0.14205 0.32021 161 3S 0.01597 0.16702 0.02003 -0.54826 -0.29820 162 3PX 0.06900 -0.06699 0.10276 -0.01626 -0.03460 163 3PY 0.27594 0.22104 0.18411 -0.29840 -0.15339 164 3PZ -0.05885 0.03345 0.15987 0.23871 -0.59648 165 4XX -0.03934 0.01364 -0.04767 0.07272 0.10710 166 4YY -0.02898 -0.06248 -0.02843 0.02158 0.07284 167 4ZZ -0.02122 -0.03371 -0.02369 0.07957 0.03743 168 4XY 0.02843 -0.00123 -0.01336 -0.00088 0.01077 169 4XZ 0.00958 0.01252 -0.00892 -0.01055 0.01987 170 4YZ 0.01981 0.01951 -0.00567 0.00000 0.00774 171 21 O 1S 0.00305 0.00299 -0.00211 -0.00135 -0.00233 172 2S -0.08002 -0.08926 0.10171 -0.19492 -0.21924 173 2PX -0.11496 -0.02815 -0.02001 -0.04362 0.05870 174 2PY 0.15132 0.10367 -0.08878 0.23629 0.06518 175 2PZ 0.04845 -0.02441 0.11103 0.14207 -0.32020 176 3S 0.01604 0.16720 -0.02007 0.54821 0.29817 177 3PX 0.06898 -0.06703 -0.10276 0.01629 0.03455 178 3PY -0.27595 -0.22105 0.18411 -0.29833 -0.15331 179 3PZ -0.05885 0.03346 -0.15988 -0.23874 0.59648 180 4XX -0.03935 0.01362 0.04767 -0.07273 -0.10710 181 4YY -0.02899 -0.06250 0.02844 -0.02156 -0.07283 182 4ZZ -0.02122 -0.03373 0.02369 -0.07956 -0.03742 183 4XY -0.02842 0.00123 -0.01336 -0.00088 0.01078 184 4XZ 0.00958 0.01251 0.00891 0.01054 -0.01987 185 4YZ -0.01980 -0.01951 -0.00567 0.00001 0.00775 186 22 H 1S 0.18784 -0.03764 -0.00001 0.00000 0.00000 187 2S -0.64897 -0.38062 0.00003 0.00003 0.00005 188 23 H 1S 0.30404 0.15579 -0.00002 -0.00003 -0.00002 189 2S -0.72448 0.04708 0.00001 0.00003 0.00000 106 107 108 109 110 V V V V V Eigenvalues -- 1.01136 1.05343 1.07610 1.12045 1.12966 1 1 C 1S -0.00565 -0.00337 -0.01649 0.00762 0.00630 2 2S -0.48256 -0.25512 -0.05822 0.61514 0.39078 3 2PX -0.10996 -0.03872 0.11563 0.14470 0.00047 4 2PY -0.04357 -0.00370 -0.04981 0.02610 0.04885 5 2PZ -0.08689 0.12291 -0.12830 0.13267 0.02102 6 3S 1.94276 0.18304 0.89560 -2.10096 -1.58223 7 3PX 0.27155 -0.33432 0.09992 -0.46084 0.15629 8 3PY 0.15659 -0.67643 -0.28441 0.42051 0.55208 9 3PZ 1.00331 -0.89447 0.71233 -1.01388 -0.01859 10 4XX 0.01337 -0.09736 -0.04945 0.03125 0.08614 11 4YY -0.08132 0.08019 0.01174 0.03438 -0.00410 12 4ZZ 0.02777 -0.01444 0.01839 -0.02008 -0.03875 13 4XY -0.02206 0.03290 0.01677 -0.00421 0.06994 14 4XZ -0.02107 -0.03606 0.00039 0.03603 0.01498 15 4YZ 0.00757 0.04069 -0.00560 -0.01069 -0.01082 16 2 C 1S -0.00787 0.00179 0.00038 0.00446 -0.00755 17 2S -0.10850 0.30124 -0.00414 0.02651 -0.13511 18 2PX 0.05118 -0.13014 0.00558 -0.11830 -0.08252 19 2PY 0.00828 0.01761 -0.04175 0.05596 0.02274 20 2PZ 0.03547 -0.17461 -0.06261 0.13878 0.18867 21 3S 0.60052 -1.23018 -0.09755 -0.30723 0.71122 22 3PX -0.08924 -0.17922 0.07261 0.32639 0.46140 23 3PY -0.06752 -0.11230 0.38072 -0.27684 0.07541 24 3PZ -0.25760 0.08653 0.09186 -0.17451 -0.23291 25 4XX 0.01775 0.03251 0.00949 0.00135 -0.04851 26 4YY -0.00185 0.04881 -0.00452 -0.00923 -0.02341 27 4ZZ -0.03095 -0.04387 -0.01451 0.01694 0.05307 28 4XY -0.00477 -0.02495 -0.00662 0.01104 -0.03058 29 4XZ -0.00641 0.06071 0.00502 -0.01924 0.02585 30 4YZ 0.01707 -0.09324 -0.00050 0.03602 0.06461 31 3 C 1S 0.00787 0.00179 -0.00038 0.00449 -0.00753 32 2S 0.10847 0.30128 0.00407 0.02679 -0.13485 33 2PX -0.05114 -0.13011 -0.00560 -0.11844 -0.08262 34 2PY 0.00829 -0.01764 -0.04179 -0.05595 -0.02277 35 2PZ -0.03553 -0.17463 0.06267 0.13872 0.18867 36 3S -0.60052 -1.23028 0.09765 -0.30834 0.71039 37 3PX 0.08914 -0.17935 -0.07248 0.32716 0.46201 38 3PY -0.06754 0.11241 0.38087 0.27667 -0.07534 39 3PZ 0.25770 0.08652 -0.09179 -0.17443 -0.23288 40 4XX -0.01775 0.03250 -0.00949 0.00143 -0.04847 41 4YY 0.00184 0.04880 0.00450 -0.00921 -0.02338 42 4ZZ 0.03094 -0.04385 0.01452 0.01689 0.05304 43 4XY -0.00477 0.02494 -0.00665 -0.01104 0.03056 44 4XZ 0.00640 0.06071 -0.00506 -0.01924 0.02584 45 4YZ 0.01707 0.09326 -0.00053 -0.03603 -0.06462 46 4 C 1S 0.00565 -0.00337 0.01649 0.00761 0.00630 47 2S 0.48251 -0.25518 0.05862 0.61547 0.39099 48 2PX 0.10997 -0.03872 -0.11557 0.14482 0.00050 49 2PY -0.04355 0.00363 -0.04982 -0.02597 -0.04876 50 2PZ 0.08687 0.12290 0.12836 0.13264 0.02103 51 3S -1.94258 0.18290 -0.89684 -2.10082 -1.58247 52 3PX -0.27154 -0.33439 -0.10005 -0.46113 0.15607 53 3PY 0.15674 0.67657 -0.28476 -0.42031 -0.55228 54 3PZ -1.00331 -0.89455 -0.71279 -1.01357 -0.01862 55 4XX -0.01339 -0.09736 0.04948 0.03118 0.08612 56 4YY 0.08132 0.08019 -0.01174 0.03444 -0.00408 57 4ZZ -0.02776 -0.01445 -0.01840 -0.02003 -0.03872 58 4XY -0.02206 -0.03290 0.01679 0.00423 -0.06992 59 4XZ 0.02106 -0.03608 -0.00035 0.03608 0.01501 60 4YZ 0.00758 -0.04068 -0.00559 0.01068 0.01081 61 5 C 1S 0.01224 -0.01782 -0.00088 -0.01793 -0.01859 62 2S 0.25275 -0.46989 -0.26356 -0.57056 -0.57794 63 2PX 0.10732 -0.18209 -0.03427 0.01029 0.01580 64 2PY 0.17231 0.19595 -0.00227 0.03410 -0.08312 65 2PZ 0.16636 0.01386 0.00166 0.08453 0.13568 66 3S -0.94462 1.63449 1.27571 2.13163 1.08010 67 3PX -0.47114 0.43244 -0.22181 -0.13333 -0.18688 68 3PY -1.85565 -1.08524 -0.14323 -0.46762 0.22634 69 3PZ -1.14206 0.23084 -0.57184 -0.77044 -0.74357 70 4XX -0.01242 0.01704 -0.00578 0.01744 0.06970 71 4YY -0.01803 -0.01082 -0.00344 -0.08740 -0.09296 72 4ZZ 0.06831 -0.06250 0.00050 0.00412 -0.03699 73 4XY -0.00523 0.08431 0.00268 -0.00976 -0.08903 74 4XZ 0.02141 -0.00015 -0.01907 -0.01588 0.02445 75 4YZ -0.00001 0.00549 0.00300 0.06787 0.03636 76 6 C 1S -0.01224 -0.01782 0.00088 -0.01794 -0.01859 77 2S -0.25276 -0.46992 0.26338 -0.57078 -0.57799 78 2PX -0.10736 -0.18210 0.03429 0.01027 0.01580 79 2PY 0.17229 -0.19594 -0.00227 -0.03409 0.08314 80 2PZ -0.16638 0.01383 -0.00164 0.08452 0.13568 81 3S 0.94466 1.63456 -1.27485 2.13255 1.08015 82 3PX 0.47124 0.43255 0.22167 -0.13374 -0.18701 83 3PY -1.85564 1.08510 -0.14317 0.46740 -0.22642 84 3PZ 1.14208 0.23131 0.57143 -0.77119 -0.74377 85 4XX 0.01242 0.01704 0.00577 0.01747 0.06972 86 4YY 0.01804 -0.01082 0.00340 -0.08739 -0.09295 87 4ZZ -0.06831 -0.06250 -0.00047 0.00408 -0.03702 88 4XY -0.00523 -0.08432 0.00269 0.00978 0.08904 89 4XZ -0.02141 -0.00016 0.01905 -0.01585 0.02448 90 4YZ 0.00001 -0.00550 0.00297 -0.06786 -0.03636 91 7 H 1S -0.12894 0.35148 0.02056 -0.06646 -0.18976 92 2S -0.19423 -0.08085 -0.07422 0.23496 0.12631 93 8 H 1S 0.00980 -0.14388 0.03366 0.06469 0.01669 94 2S -0.17984 0.22756 -0.11802 0.28440 0.22210 95 9 H 1S -0.00978 -0.14392 -0.03360 0.06492 0.01687 96 2S 0.17974 0.22755 0.11806 0.28471 0.22241 97 10 H 1S 0.12899 0.35148 -0.02066 -0.06641 -0.18977 98 2S 0.19419 -0.08077 0.07435 0.23494 0.12624 99 11 H 1S 0.04794 -0.31562 0.05810 0.01457 0.11989 100 2S 0.16465 -0.57622 -0.00094 -0.07587 0.11681 101 12 H 1S -0.04796 -0.31572 -0.05803 0.01482 0.11999 102 2S -0.16479 -0.57632 0.00098 -0.07572 0.11686 103 13 C 1S -0.01204 0.01974 0.00239 -0.01325 0.01072 104 2S -0.49376 0.16905 0.42442 0.10502 0.37525 105 2PX 0.01265 0.02773 -0.16507 -0.02623 -0.09723 106 2PY -0.02556 -0.15419 -0.10218 0.06242 -0.04486 107 2PZ 0.01005 0.22997 0.07957 0.09292 0.07936 108 3S 0.69079 0.09659 -2.26617 -0.03876 -0.17717 109 3PX -0.42251 0.08945 -0.12835 0.24001 0.05702 110 3PY 0.10924 0.35135 1.61245 -0.25786 0.35318 111 3PZ -0.65458 -0.37884 -1.17928 0.03090 -0.13724 112 4XX -0.05501 0.03040 0.06577 -0.09505 0.00102 113 4YY -0.01492 0.03872 -0.01313 0.00418 0.05310 114 4ZZ -0.04769 -0.03893 -0.05616 0.06800 -0.02837 115 4XY -0.00479 0.04593 0.03777 0.06908 0.03416 116 4XZ -0.09753 -0.00820 -0.02849 0.02210 0.02323 117 4YZ 0.02186 -0.01032 0.03329 -0.02448 0.07056 118 14 C 1S 0.01205 0.01974 -0.00240 -0.01325 0.01072 119 2S 0.49380 0.16892 -0.42450 0.10544 0.37535 120 2PX -0.01263 0.02777 0.16510 -0.02642 -0.09729 121 2PY -0.02554 0.15421 -0.10222 -0.06223 0.04494 122 2PZ -0.01001 0.22996 -0.07957 0.09291 0.07931 123 3S -0.69076 0.09683 2.26632 -0.04071 -0.17740 124 3PX 0.42246 0.08936 0.12838 0.24038 0.05740 125 3PY 0.10920 -0.35132 1.61262 0.25629 -0.35338 126 3PZ 0.65455 -0.37881 1.17927 0.03100 -0.13660 127 4XX 0.05501 0.03037 -0.06584 -0.09505 0.00099 128 4YY 0.01492 0.03872 0.01312 0.00417 0.05309 129 4ZZ 0.04770 -0.03893 0.05621 0.06800 -0.02832 130 4XY -0.00482 -0.04592 0.03773 -0.06911 -0.03415 131 4XZ 0.09753 -0.00821 0.02849 0.02210 0.02324 132 4YZ 0.02187 0.01032 0.03332 0.02450 -0.07053 133 15 H 1S -0.13623 0.12880 -0.39384 0.13652 -0.11602 134 2S -0.41721 -0.44682 -0.30523 -0.03859 0.04134 135 16 H 1S 0.13626 0.12886 0.39390 0.13652 -0.11582 136 2S 0.41714 -0.44695 0.30514 -0.03877 0.04144 137 17 H 1S -0.11741 -0.15192 -0.03941 0.04295 -0.02161 138 2S -0.05270 0.45524 0.05972 -0.12402 -0.38516 139 18 H 1S 0.11741 -0.15198 0.03948 0.04292 -0.02159 140 2S 0.05280 0.45537 -0.05978 -0.12371 -0.38495 141 19 C 1S 0.00000 -0.00529 0.00001 0.05227 -0.05107 142 2S -0.00002 -0.08721 0.00022 0.81691 -0.78722 143 2PX -0.00003 -0.22104 -0.00002 -0.16853 -0.10868 144 2PY -0.16928 0.00000 -0.12321 0.00006 0.00002 145 2PZ 0.00001 -0.07483 0.00003 0.07343 0.00833 146 3S 0.00008 0.40765 -0.00043 -1.40127 1.65248 147 3PX 0.00001 0.15073 0.00002 0.15955 0.25148 148 3PY 0.56993 -0.00002 0.52705 -0.00018 0.00001 149 3PZ -0.00004 0.12848 -0.00018 -0.58068 -0.19175 150 4XX -0.00001 -0.08739 0.00002 0.02785 -0.20965 151 4YY 0.00000 0.02556 0.00004 0.10913 -0.00399 152 4ZZ 0.00000 0.02364 -0.00001 0.02932 0.03398 153 4XY 0.06240 -0.00001 -0.05650 0.00000 -0.00002 154 4XZ -0.00001 -0.04286 0.00002 0.07596 -0.09120 155 4YZ -0.02626 0.00002 0.19713 -0.00005 0.00002 156 20 O 1S -0.01097 0.00403 0.00323 0.00411 0.00962 157 2S 0.21440 0.13381 0.26007 -0.02670 0.20314 158 2PX 0.08249 -0.13826 0.24245 0.17327 -0.12447 159 2PY 0.31265 -0.04456 0.12062 -0.28154 0.23656 160 2PZ 0.23551 0.04149 -0.32208 -0.12907 -0.05349 161 3S -0.27891 -0.21645 -0.26772 0.14109 -0.58659 162 3PX -0.35636 0.13213 -0.57865 -0.22577 0.11839 163 3PY -0.54156 -0.01235 -0.33988 0.45862 -0.36237 164 3PZ -0.39185 0.02091 0.40807 0.32239 0.16137 165 4XX 0.10176 0.05193 0.01138 0.00734 0.13821 166 4YY -0.00608 -0.00952 0.06244 0.02032 -0.06398 167 4ZZ 0.09345 0.06532 0.15917 -0.07772 0.11558 168 4XY -0.02736 -0.03283 -0.01444 -0.04614 -0.01556 169 4XZ -0.03500 0.03610 0.11673 0.02197 0.01772 170 4YZ -0.01415 0.00335 -0.02746 0.00966 -0.00049 171 21 O 1S 0.01097 0.00403 -0.00323 0.00412 0.00962 172 2S -0.21438 0.13379 -0.26014 -0.02647 0.20318 173 2PX -0.08254 -0.13828 -0.24234 0.17341 -0.12448 174 2PY 0.31267 0.04454 0.12078 0.28137 -0.23665 175 2PZ -0.23550 0.04162 0.32203 -0.12920 -0.05345 176 3S 0.27886 -0.21643 0.26790 0.14043 -0.58690 177 3PX 0.35643 0.13212 0.57853 -0.22595 0.11852 178 3PY -0.54157 0.01239 -0.34012 -0.45822 0.36250 179 3PZ 0.39186 0.02072 -0.40795 0.32259 0.16135 180 4XX -0.10175 0.05195 -0.01139 0.00739 0.13825 181 4YY 0.00607 -0.00953 -0.06244 0.02037 -0.06398 182 4ZZ -0.09344 0.06531 -0.15923 -0.07761 0.11558 183 4XY -0.02736 0.03283 -0.01444 0.04615 0.01555 184 4XZ 0.03501 0.03607 -0.11673 0.02201 0.01768 185 4YZ -0.01415 -0.00335 -0.02745 -0.00964 0.00051 186 22 H 1S 0.00002 0.14565 0.00001 0.09495 -0.08865 187 2S -0.00005 -0.23312 0.00005 0.08019 -0.55444 188 23 H 1S 0.00002 0.09886 0.00004 0.20898 0.00224 189 2S -0.00002 -0.27759 0.00018 0.53688 -0.38042 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14809 1.19962 1.20299 1.25151 1 1 C 1S 0.00036 -0.03050 0.00073 -0.01807 -0.02269 2 2S -0.48303 -0.55154 0.17779 -0.14808 -0.44885 3 2PX -0.09370 0.03409 0.12370 -0.06359 -0.09823 4 2PY 0.23617 0.11113 0.12929 -0.37791 -0.02470 5 2PZ -0.07296 0.00463 -0.05118 0.04335 0.00609 6 3S 0.31045 2.12520 -0.58259 1.70925 0.84822 7 3PX 0.57886 -0.31719 -0.05658 0.53621 0.73372 8 3PY -0.44831 -0.55909 -0.57013 1.78845 0.18607 9 3PZ 0.25033 -0.07819 0.14745 -0.07614 0.55798 10 4XX 0.05140 -0.02270 -0.10504 0.06289 -0.02822 11 4YY -0.04497 -0.03280 0.08666 -0.13605 -0.00654 12 4ZZ -0.04510 -0.00930 0.01626 0.02793 -0.03850 13 4XY 0.04811 -0.02075 0.06517 -0.00079 -0.01032 14 4XZ -0.07621 -0.04127 -0.01820 0.07259 0.04160 15 4YZ -0.02985 -0.00381 0.00196 -0.06609 -0.02954 16 2 C 1S -0.03031 0.02183 -0.02574 -0.01281 -0.04971 17 2S -0.35269 0.37183 -0.41330 -0.14911 -1.01096 18 2PX 0.15334 -0.12452 -0.10083 0.16863 -0.18915 19 2PY 0.00294 0.04699 0.01540 -0.05187 0.10146 20 2PZ -0.02871 -0.01105 -0.02785 0.01982 -0.03549 21 3S 1.22099 -1.52778 0.95622 1.46369 2.07921 22 3PX -0.84572 -0.03250 0.07750 -0.71356 0.42273 23 3PY 0.28636 -0.37097 0.31995 -1.11023 0.20720 24 3PZ 0.19212 -0.30366 -0.09485 0.40878 0.15210 25 4XX -0.08620 0.00659 0.00574 -0.07627 -0.05030 26 4YY -0.01135 0.03133 -0.03839 0.01734 -0.08257 27 4ZZ 0.04030 0.02224 -0.03357 0.04587 -0.02757 28 4XY -0.01949 -0.07477 -0.03746 0.05593 0.01034 29 4XZ -0.00158 -0.01791 0.08420 0.00393 -0.03984 30 4YZ -0.01204 -0.01891 -0.10132 0.04645 0.05641 31 3 C 1S 0.03030 0.02185 -0.02571 0.01286 -0.04970 32 2S 0.35257 0.37207 -0.41301 0.14999 -1.01090 33 2PX -0.15309 -0.12462 -0.10108 -0.16849 -0.18918 34 2PY 0.00302 -0.04698 -0.01547 -0.05185 -0.10148 35 2PZ 0.02848 -0.01105 -0.02788 -0.01976 -0.03555 36 3S -1.22041 -1.52854 0.95376 -1.46574 2.07862 37 3PX 0.84519 -0.03201 0.07863 0.71354 0.42278 38 3PY 0.28614 0.37138 -0.32164 -1.10954 -0.20733 39 3PZ -0.19149 -0.30358 -0.09557 -0.40891 0.15209 40 4XX 0.08623 0.00663 0.00584 0.07628 -0.05028 41 4YY 0.01135 0.03134 -0.03844 -0.01726 -0.08256 42 4ZZ -0.04035 0.02223 -0.03360 -0.04582 -0.02759 43 4XY -0.01955 0.07474 0.03754 0.05588 -0.01032 44 4XZ 0.00160 -0.01790 0.08419 -0.00403 -0.03985 45 4YZ -0.01200 0.01891 0.10139 0.04634 -0.05641 46 4 C 1S -0.00034 -0.03050 0.00075 0.01807 -0.02269 47 2S 0.48296 -0.55115 0.17801 0.14772 -0.44882 48 2PX 0.09361 0.03414 0.12381 0.06343 -0.09820 49 2PY 0.23632 -0.11088 -0.12984 -0.37772 0.02466 50 2PZ 0.07289 0.00471 -0.05128 -0.04333 0.00612 51 3S -0.31018 2.12506 -0.58503 -1.70778 0.84836 52 3PX -0.57859 -0.31754 -0.05747 -0.53630 0.73350 53 3PY -0.44821 0.55851 0.57282 1.78760 -0.18557 54 3PZ -0.25001 -0.07851 0.14761 0.07616 0.55791 55 4XX -0.05144 -0.02272 -0.10513 -0.06274 -0.02825 56 4YY 0.04497 -0.03278 0.08686 0.13591 -0.00651 57 4ZZ 0.04515 -0.00927 0.01621 -0.02794 -0.03849 58 4XY 0.04811 0.02078 -0.06519 -0.00069 0.01034 59 4XZ 0.07620 -0.04120 -0.01832 -0.07259 0.04160 60 4YZ -0.02986 0.00379 -0.00205 -0.06608 0.02952 61 5 C 1S -0.00071 0.01034 -0.00797 -0.01083 0.00994 62 2S -0.11869 0.38186 -0.00516 -0.34129 0.07693 63 2PX -0.04031 0.06504 0.01406 0.12723 -0.09267 64 2PY 0.04184 -0.05382 0.03247 -0.07563 0.02304 65 2PZ -0.00631 0.00916 -0.02494 0.15375 -0.07791 66 3S 0.76812 -1.15477 0.17765 -0.04088 -0.64611 67 3PX 0.52587 0.06449 0.13945 -0.26812 0.17596 68 3PY -0.21070 0.16291 -0.30168 -0.73598 0.15632 69 3PZ 0.72429 0.39784 0.20689 -0.98673 0.52311 70 4XX -0.04359 -0.01572 -0.00049 0.03703 -0.03393 71 4YY -0.00497 0.04673 0.01634 -0.01103 0.04269 72 4ZZ 0.02908 0.01737 -0.03793 -0.06237 0.01585 73 4XY 0.02941 0.05044 0.01029 0.01464 -0.14150 74 4XZ -0.05653 0.00725 0.07828 0.00913 0.02793 75 4YZ 0.04875 -0.05234 0.00949 -0.03759 0.00606 76 6 C 1S 0.00072 0.01035 -0.00795 0.01084 0.00995 77 2S 0.11903 0.38217 -0.00453 0.34146 0.07704 78 2PX 0.04023 0.06512 0.01389 -0.12720 -0.09264 79 2PY 0.04174 0.05386 -0.03258 -0.07553 -0.02304 80 2PZ 0.00616 0.00921 -0.02517 -0.15371 -0.07791 81 3S -0.76871 -1.15632 0.17736 0.04007 -0.64603 82 3PX -0.52571 0.06388 0.13973 0.26786 0.17562 83 3PY -0.21048 -0.16291 0.30065 -0.73673 -0.15672 84 3PZ -0.72380 0.39690 0.20830 0.98639 0.52266 85 4XX 0.04356 -0.01568 -0.00055 -0.03703 -0.03393 86 4YY 0.00503 0.04673 0.01636 0.01103 0.04269 87 4ZZ -0.02908 0.01737 -0.03783 0.06242 0.01587 88 4XY 0.02938 -0.05042 -0.01028 0.01462 0.14151 89 4XZ 0.05652 0.00730 0.07827 -0.00923 0.02796 90 4YZ 0.04876 0.05240 -0.00954 -0.03756 -0.00604 91 7 H 1S 0.02322 -0.10224 0.11450 -0.54261 -0.11345 92 2S 0.16270 0.03437 0.27812 -0.85283 -0.30922 93 8 H 1S -0.29791 0.06884 -0.17864 -0.11446 -0.17683 94 2S -0.48413 0.29165 -0.06924 -0.24719 -0.14680 95 9 H 1S 0.29786 0.06903 -0.17841 0.11478 -0.17680 96 2S 0.48358 0.29198 -0.06885 0.24744 -0.14674 97 10 H 1S -0.02301 -0.10232 0.11532 0.54239 -0.11333 98 2S -0.16291 0.03415 0.27938 0.85236 -0.30901 99 11 H 1S -0.36995 -0.07093 -0.13110 0.06595 -0.01880 100 2S -0.32764 0.13650 -0.18613 0.21658 -0.26614 101 12 H 1S 0.36991 -0.07052 -0.13116 -0.06572 -0.01864 102 2S 0.32746 0.13700 -0.18636 -0.21615 -0.26591 103 13 C 1S 0.00517 0.01874 0.00863 0.00222 0.01885 104 2S -0.36936 0.18722 0.42652 0.15256 0.48308 105 2PX 0.17548 -0.01009 -0.16596 -0.06013 -0.21606 106 2PY 0.20090 -0.00322 -0.01945 0.12782 0.09729 107 2PZ 0.08617 0.00367 -0.07489 0.13133 -0.01919 108 3S 1.25870 0.01921 -1.11410 0.60648 -0.80889 109 3PX -0.78942 0.43472 -0.21598 0.25427 0.69477 110 3PY -0.93647 0.09598 -0.00087 -0.78041 -0.39674 111 3PZ -1.11318 0.10281 -0.26445 -0.28608 0.27151 112 4XX 0.04993 0.04588 0.02236 0.01362 0.10475 113 4YY -0.00071 0.00134 0.08776 0.00879 0.00860 114 4ZZ -0.06040 0.03082 -0.11421 0.01096 -0.03676 115 4XY 0.00075 -0.06567 -0.11795 -0.02226 0.03189 116 4XZ -0.03234 0.00401 0.05391 0.05164 -0.01884 117 4YZ 0.05437 0.11568 -0.00881 0.02850 -0.08202 118 14 C 1S -0.00518 0.01874 0.00864 -0.00224 0.01885 119 2S 0.36896 0.18763 0.42651 -0.15323 0.48304 120 2PX -0.17540 -0.01021 -0.16588 0.06039 -0.21602 121 2PY 0.20093 0.00335 0.01963 0.12781 -0.09727 122 2PZ -0.08628 0.00365 -0.07509 -0.13127 -0.01919 123 3S -1.25841 0.01785 -1.11569 -0.60471 -0.80909 124 3PX 0.78889 0.43513 -0.21628 -0.25401 0.69450 125 3PY -0.93648 -0.09669 -0.00056 -0.78052 0.39669 126 3PZ 1.11325 0.10340 -0.26384 0.28655 0.27133 127 4XX -0.04992 0.04586 0.02236 -0.01365 0.10475 128 4YY 0.00068 0.00133 0.08774 -0.00892 0.00861 129 4ZZ 0.06036 0.03087 -0.11421 -0.01079 -0.03678 130 4XY 0.00072 0.06568 0.11792 -0.02242 -0.03189 131 4XZ 0.03230 0.00405 0.05386 -0.05172 -0.01885 132 4YZ 0.05449 -0.11564 0.00885 0.02847 0.08202 133 15 H 1S -0.34216 0.03370 -0.18005 -0.03867 0.08915 134 2S -0.10176 0.12913 0.29888 0.13571 0.52863 135 16 H 1S 0.34211 0.03391 -0.17994 0.03890 0.08913 136 2S 0.10157 0.12919 0.29881 -0.13613 0.52854 137 17 H 1S -0.00739 0.05974 -0.11828 0.16939 -0.16698 138 2S -0.29415 0.16157 -0.32594 0.09055 -0.35634 139 18 H 1S 0.00738 0.05982 -0.11849 -0.16920 -0.16697 140 2S 0.29447 0.16182 -0.32613 -0.09001 -0.35627 141 19 C 1S -0.00001 0.00541 -0.03740 0.00002 0.03727 142 2S -0.00010 0.08120 -0.59440 0.00039 0.59546 143 2PX 0.00009 -0.04532 0.08258 -0.00004 0.02470 144 2PY 0.08542 0.00001 0.00005 0.05380 -0.00001 145 2PZ -0.00001 -0.04811 0.14546 -0.00010 -0.07805 146 3S 0.00011 -0.28546 1.68973 -0.00118 -1.71769 147 3PX -0.00015 0.17356 0.16507 -0.00011 0.00833 148 3PY -0.01198 0.00003 -0.00014 -0.28553 -0.00009 149 3PZ 0.00038 -0.44291 -0.52640 0.00035 0.40228 150 4XX 0.00007 -0.12844 0.07261 -0.00006 0.05268 151 4YY -0.00004 0.02210 -0.06310 0.00004 -0.03782 152 4ZZ -0.00005 0.09975 -0.04298 0.00004 0.04174 153 4XY -0.06630 -0.00002 0.00000 0.01340 0.00001 154 4XZ -0.00003 0.03795 0.13932 -0.00010 0.00372 155 4YZ 0.02376 0.00002 0.00000 -0.00206 0.00002 156 20 O 1S -0.00894 0.01450 -0.01741 0.00156 -0.00470 157 2S -0.11357 0.20081 -0.30318 0.06031 0.07023 158 2PX -0.03305 0.04162 0.33915 -0.15504 -0.16415 159 2PY -0.19441 0.02495 0.04968 -0.05756 -0.05312 160 2PZ -0.02521 -0.47684 -0.02101 -0.03028 -0.05152 161 3S 0.70696 -0.59122 0.72185 0.02875 0.08763 162 3PX -0.18261 0.04960 -0.88132 0.27427 0.39539 163 3PY 0.34214 0.01310 -0.07877 0.17323 0.05093 164 3PZ -0.03652 0.90227 -0.09617 0.13730 0.15847 165 4XX -0.07128 0.10877 -0.13994 0.02794 -0.05576 166 4YY -0.02408 0.02564 -0.03885 0.02716 0.05008 167 4ZZ -0.02284 0.04180 -0.07903 -0.01863 0.02731 168 4XY -0.01220 -0.05388 0.00797 0.02300 0.00481 169 4XZ 0.04920 0.00476 -0.04095 0.03542 0.03435 170 4YZ 0.01633 0.09883 0.05326 0.03883 0.03915 171 21 O 1S 0.00892 0.01451 -0.01741 -0.00154 -0.00470 172 2S 0.11337 0.20083 -0.30327 -0.05989 0.07020 173 2PX 0.03292 0.04158 0.33930 0.15459 -0.16407 174 2PY -0.19448 -0.02507 -0.04977 -0.05753 0.05314 175 2PZ 0.02570 -0.47677 -0.02095 0.03025 -0.05147 176 3S -0.70642 -0.59142 0.72185 -0.02982 0.08775 177 3PX 0.18277 0.04978 -0.88152 -0.27301 0.39514 178 3PY 0.34233 -0.01288 0.07907 0.17318 -0.05096 179 3PZ 0.03557 0.90221 -0.09637 -0.13707 0.15832 180 4XX 0.07114 0.10880 -0.13997 -0.02773 -0.05577 181 4YY 0.02407 0.02565 -0.03889 -0.02711 0.05007 182 4ZZ 0.02283 0.04179 -0.07901 0.01874 0.02730 183 4XY -0.01227 0.05385 -0.00796 0.02301 -0.00478 184 4XZ -0.04923 0.00473 -0.04100 -0.03538 0.03434 185 4YZ 0.01643 -0.09882 -0.05320 0.03890 -0.03916 186 22 H 1S 0.00003 -0.07454 -0.30368 0.00020 0.18726 187 2S 0.00008 0.00488 -0.38827 0.00027 0.39036 188 23 H 1S -0.00013 0.20210 -0.14658 0.00011 0.08967 189 2S -0.00007 -0.00232 -0.04611 0.00003 0.07200 116 117 118 119 120 V V V V V Eigenvalues -- 1.28997 1.31434 1.32932 1.39992 1.41503 1 1 C 1S -0.00267 0.00524 0.01337 0.00485 0.00689 2 2S -0.03694 -0.26579 0.15242 0.06329 -0.12588 3 2PX 0.00618 -0.11114 0.03434 0.01706 -0.01386 4 2PY -0.04643 0.05510 -0.02077 0.03415 0.07720 5 2PZ -0.03076 -0.07824 -0.00738 0.02818 0.19216 6 3S -0.03277 0.98402 -0.49649 -0.11561 2.03347 7 3PX 0.15728 0.18303 0.03397 -0.40213 -0.52315 8 3PY 0.85757 -0.43044 -0.16325 -0.50286 -1.92283 9 3PZ 0.02148 0.94161 0.21927 -0.51232 -0.42084 10 4XX -0.02098 -0.00190 -0.06968 0.17010 0.04001 11 4YY -0.03070 0.01261 0.03478 0.01995 0.10290 12 4ZZ 0.03155 0.01542 0.02078 -0.18124 -0.09074 13 4XY -0.07057 -0.04539 -0.09541 -0.10121 -0.21608 14 4XZ 0.01305 -0.04326 0.06416 0.11984 0.06579 15 4YZ -0.02540 0.02121 -0.02057 -0.05694 -0.04073 16 2 C 1S 0.00228 0.01043 -0.02367 0.01802 0.01165 17 2S 0.15648 0.22381 -0.47502 0.19957 0.13369 18 2PX -0.01329 -0.05940 -0.04660 0.11346 0.05491 19 2PY 0.01823 -0.01183 0.04040 -0.04610 -0.00472 20 2PZ 0.13755 0.03562 -0.06037 -0.09410 -0.16674 21 3S 0.07601 -0.78849 0.98375 -0.80019 -1.66504 22 3PX 0.34011 0.60467 0.12063 -0.40263 -1.03496 23 3PY -0.33672 0.56110 0.15459 -0.11274 0.09456 24 3PZ -0.32149 -0.25659 0.20565 0.07665 0.34465 25 4XX 0.05257 0.05315 0.02877 -0.14507 -0.08983 26 4YY 0.01897 0.00317 -0.02688 0.03311 0.00989 27 4ZZ -0.04481 -0.04356 -0.05750 0.12911 0.07456 28 4XY 0.03372 -0.02313 0.08177 -0.06337 -0.02819 29 4XZ -0.02051 -0.01881 -0.06610 -0.05451 -0.08539 30 4YZ 0.01576 0.00525 0.02220 0.16984 0.04784 31 3 C 1S -0.00228 -0.01044 -0.02367 0.01802 -0.01165 32 2S -0.15646 -0.22390 -0.47498 0.19952 -0.13368 33 2PX 0.01332 0.05941 -0.04663 0.11348 -0.05484 34 2PY 0.01826 -0.01182 -0.04039 0.04613 -0.00471 35 2PZ -0.13752 -0.03562 -0.06036 -0.09421 0.16669 36 3S -0.07587 0.78876 0.98351 -0.80092 1.66494 37 3PX -0.34006 -0.60471 0.12086 -0.40324 1.03482 38 3PY -0.33684 0.56095 -0.15482 0.11249 0.09468 39 3PZ 0.32143 0.25668 0.20548 0.07688 -0.34445 40 4XX -0.05256 -0.05315 0.02881 -0.14513 0.08972 41 4YY -0.01897 -0.00318 -0.02688 0.03316 -0.00988 42 4ZZ 0.04481 0.04355 -0.05754 0.12911 -0.07448 43 4XY 0.03369 -0.02317 -0.08175 0.06341 -0.02819 44 4XZ 0.02050 0.01879 -0.06613 -0.05457 0.08537 45 4YZ 0.01574 0.00522 -0.02221 -0.16988 0.04774 46 4 C 1S 0.00268 -0.00522 0.01337 0.00486 -0.00687 47 2S 0.03711 0.26605 0.15225 0.06320 0.12609 48 2PX -0.00618 0.11119 0.03428 0.01706 0.01391 49 2PY -0.04641 0.05508 0.02073 -0.03425 0.07726 50 2PZ 0.03076 0.07823 -0.00739 0.02830 -0.19218 51 3S 0.03205 -0.98483 -0.49573 -0.11433 -2.03408 52 3PX -0.15732 -0.18311 0.03404 -0.40241 0.52286 53 3PY 0.85744 -0.43024 0.16358 0.50445 -1.92271 54 3PZ -0.02143 -0.94167 0.21976 -0.51234 0.42050 55 4XX 0.02098 0.00188 -0.06970 0.17010 -0.03991 56 4YY 0.03072 -0.01259 0.03479 0.02003 -0.10292 57 4ZZ -0.03155 -0.01541 0.02080 -0.18128 0.09068 58 4XY -0.07058 -0.04536 0.09546 0.10134 -0.21607 59 4XZ -0.01304 0.04329 0.06415 0.11989 -0.06574 60 4YZ -0.02541 0.02122 0.02057 0.05699 -0.04070 61 5 C 1S -0.03121 -0.02920 0.00909 -0.00351 -0.04953 62 2S -0.67407 -0.56084 0.32339 0.03853 -0.90289 63 2PX -0.18862 -0.05141 0.03620 -0.05445 0.12236 64 2PY -0.03631 0.05322 0.07035 0.06910 0.02599 65 2PZ -0.04531 0.00433 -0.09303 0.00733 0.07039 66 3S 1.60218 2.59934 -0.33657 0.50436 5.14141 67 3PX 1.06457 0.20935 0.00239 0.16986 -1.04386 68 3PY -0.11356 -0.12615 -0.20144 -0.53855 2.77049 69 3PZ 1.10825 -0.28942 0.31216 0.09326 -2.23148 70 4XX 0.05957 -0.00908 -0.14621 -0.06651 0.11374 71 4YY -0.01025 -0.01266 0.05376 -0.02262 0.01069 72 4ZZ -0.11231 -0.03839 0.07485 0.10907 -0.15339 73 4XY -0.00795 -0.00973 0.00623 -0.10960 -0.02349 74 4XZ -0.04929 -0.01279 -0.05169 -0.19412 0.16027 75 4YZ 0.04936 0.04446 0.02239 0.00899 0.02018 76 6 C 1S 0.03120 0.02920 0.00907 -0.00355 0.04953 77 2S 0.67388 0.56084 0.32290 0.03787 0.90295 78 2PX 0.18860 0.05145 0.03616 -0.05437 -0.12237 79 2PY -0.03631 0.05320 -0.07038 -0.06913 0.02593 80 2PZ 0.04533 -0.00434 -0.09303 0.00738 -0.07048 81 3S -1.60168 -2.59905 -0.33436 0.50825 -5.14100 82 3PX -1.06458 -0.20937 0.00249 0.16914 1.04397 83 3PY -0.11342 -0.12600 0.20119 0.53662 2.77068 84 3PZ -1.10849 0.28933 0.31184 0.09166 2.23174 85 4XX -0.05955 0.00904 -0.14620 -0.06644 -0.11373 86 4YY 0.01022 0.01265 0.05376 -0.02261 -0.01070 87 4ZZ 0.11231 0.03842 0.07480 0.10897 0.15337 88 4XY -0.00796 -0.00973 -0.00622 0.10963 -0.02335 89 4XZ 0.04928 0.01277 -0.05169 -0.19402 -0.16030 90 4YZ 0.04933 0.04444 -0.02242 -0.00902 0.02006 91 7 H 1S -0.23813 0.03879 0.16169 0.15236 0.25641 92 2S -0.29056 -0.01293 0.04418 0.21520 0.48500 93 8 H 1S 0.08416 0.14712 -0.10329 0.09536 -0.10438 94 2S 0.22162 0.20773 -0.16671 -0.15174 -0.24703 95 9 H 1S -0.08415 -0.14714 -0.10325 0.09526 0.10442 96 2S -0.22162 -0.20779 -0.16662 -0.15194 0.24691 97 10 H 1S 0.23819 -0.03867 0.16172 0.15259 -0.25622 98 2S 0.29056 0.01308 0.04418 0.21563 -0.48490 99 11 H 1S -0.44745 -0.19555 -0.05015 -0.14903 0.38539 100 2S -0.73927 -0.30779 -0.06925 -0.15516 0.72760 101 12 H 1S 0.44746 0.19551 -0.05025 -0.14876 -0.38543 102 2S 0.73927 0.30778 -0.06941 -0.15466 -0.72775 103 13 C 1S -0.02561 0.00959 -0.00970 -0.00082 -0.01112 104 2S -0.35305 -0.21724 -0.22773 -0.05505 -0.43070 105 2PX -0.03958 0.04221 0.06773 0.08521 0.15587 106 2PY -0.01678 0.00714 -0.03189 -0.04333 -0.06700 107 2PZ -0.11219 -0.13169 -0.11002 0.07886 -0.05173 108 3S 1.89925 0.80385 0.30283 0.12057 1.17220 109 3PX 0.59252 0.81509 0.07487 -0.22845 -0.18352 110 3PY -1.30729 0.56592 0.00429 0.15238 -0.37635 111 3PZ 0.68081 1.35542 0.26573 -0.22010 0.28015 112 4XX -0.12555 0.07910 -0.15450 0.20373 0.06917 113 4YY 0.01033 -0.00532 0.00757 0.02279 0.01299 114 4ZZ 0.09129 -0.00627 0.08743 -0.24570 -0.08031 115 4XY -0.02485 0.01118 0.24788 0.05567 -0.02226 116 4XZ -0.04605 0.02121 -0.11901 -0.01120 -0.06158 117 4YZ 0.00474 -0.00068 -0.02434 -0.07458 0.00708 118 14 C 1S 0.02561 -0.00960 -0.00971 -0.00083 0.01111 119 2S 0.35293 0.21711 -0.22798 -0.05531 0.43049 120 2PX 0.03962 -0.04215 0.06776 0.08532 -0.15577 121 2PY -0.01675 0.00716 0.03190 0.04339 -0.06700 122 2PZ 0.11221 0.13168 -0.11010 0.07881 0.05170 123 3S -1.89906 -0.80370 0.30377 0.12115 -1.17164 124 3PX -0.59265 -0.81520 0.07524 -0.22853 0.18351 125 3PY -1.30735 0.56585 -0.00427 -0.15233 -0.37649 126 3PZ -0.68077 -1.35545 0.26642 -0.21979 -0.27997 127 4XX 0.12551 -0.07917 -0.15447 0.20376 -0.06895 128 4YY -0.01034 0.00532 0.00759 0.02281 -0.01302 129 4ZZ -0.09127 0.00629 0.08741 -0.24575 0.08013 130 4XY -0.02494 0.01106 -0.24790 -0.05567 -0.02247 131 4XZ 0.04603 -0.02126 -0.11902 -0.01123 0.06150 132 4YZ 0.00478 -0.00068 0.02434 0.07457 0.00723 133 15 H 1S 0.19137 0.11284 0.10667 -0.01375 0.02720 134 2S 0.28892 0.20135 0.01898 -0.17486 0.02196 135 16 H 1S -0.19135 -0.11283 0.10670 -0.01372 -0.02724 136 2S -0.28901 -0.20142 0.01909 -0.17482 -0.02198 137 17 H 1S -0.02929 -0.07100 -0.08836 0.10196 0.19937 138 2S -0.03006 0.04835 -0.03599 0.18950 0.32913 139 18 H 1S 0.02928 0.07099 -0.08842 0.10205 -0.19931 140 2S 0.03004 -0.04838 -0.03597 0.18964 -0.32903 141 19 C 1S 0.00000 -0.00001 -0.02261 -0.01887 0.00000 142 2S -0.00001 -0.00016 -0.45087 -0.20945 0.00009 143 2PX -0.00001 -0.00002 -0.11652 -0.01167 -0.00001 144 2PY 0.06292 -0.20294 0.00004 0.00001 0.01400 145 2PZ -0.00001 0.00001 0.00350 0.00146 0.00001 146 3S 0.00000 0.00048 1.47768 0.84452 -0.00027 147 3PX 0.00001 0.00002 0.16326 -0.00634 0.00014 148 3PY 0.55249 -1.22075 0.00015 -0.00003 0.18478 149 3PZ 0.00005 -0.00003 -0.36969 -0.17738 -0.00013 150 4XX -0.00002 -0.00005 -0.23546 0.00772 -0.00002 151 4YY 0.00001 0.00004 0.17130 -0.04016 -0.00002 152 4ZZ 0.00001 -0.00001 0.03094 0.03391 0.00004 153 4XY -0.03095 0.13706 -0.00001 0.00001 -0.02984 154 4XZ -0.00004 -0.00004 -0.13757 0.10838 0.00004 155 4YZ -0.13777 0.16017 -0.00005 0.00000 -0.02508 156 20 O 1S 0.01586 -0.00318 0.02312 0.00411 0.00570 157 2S 0.08189 -0.05089 0.16111 0.02981 0.03199 158 2PX 0.29717 -0.40090 0.13404 0.09171 0.05713 159 2PY -0.01094 0.20435 0.03461 0.00216 -0.00034 160 2PZ -0.07461 -0.22292 -0.06889 -0.01146 0.00973 161 3S -0.80795 -0.25142 -0.83286 -0.12429 -0.28195 162 3PX -0.53896 1.41996 -0.30895 -0.27704 -0.10527 163 3PY 0.26379 -0.57025 0.09583 0.04468 0.07875 164 3PZ 0.05251 0.70413 0.10771 0.09009 -0.02537 165 4XX 0.09914 -0.02088 0.20348 -0.15977 -0.04827 166 4YY 0.03533 -0.10561 -0.14802 0.01983 0.02456 167 4ZZ -0.03096 0.08119 0.14089 0.16703 0.06215 168 4XY -0.07205 0.05409 -0.10630 -0.07785 -0.06249 169 4XZ -0.09991 -0.01055 -0.03844 0.05982 -0.01870 170 4YZ 0.03429 -0.00587 -0.09223 0.11414 0.03442 171 21 O 1S -0.01586 0.00318 0.02312 0.00412 -0.00570 172 2S -0.08190 0.05090 0.16115 0.02983 -0.03194 173 2PX -0.29721 0.40099 0.13394 0.09173 -0.05711 174 2PY -0.01096 0.20432 -0.03469 -0.00218 -0.00036 175 2PZ 0.07470 0.22294 -0.06898 -0.01147 -0.00983 176 3S 0.80800 0.25120 -0.83325 -0.12447 0.28178 177 3PX 0.53904 -1.42020 -0.30848 -0.27702 0.10537 178 3PY 0.26386 -0.57026 -0.09566 -0.04466 0.07883 179 3PZ -0.05269 -0.70418 0.10800 0.09010 0.02576 180 4XX -0.09912 0.02095 0.20348 -0.15980 0.04811 181 4YY -0.03539 0.10552 -0.14803 0.01982 -0.02456 182 4ZZ 0.03099 -0.08113 0.14095 0.16708 -0.06195 183 4XY -0.07204 0.05414 0.10629 0.07788 -0.06240 184 4XZ 0.09991 0.01053 -0.03844 0.05980 0.01876 185 4YZ 0.03434 -0.00582 0.09226 -0.11415 0.03431 186 22 H 1S 0.00002 -0.00005 -0.15795 -0.12177 -0.00001 187 2S -0.00001 -0.00011 -0.42769 -0.09752 -0.00001 188 23 H 1S 0.00000 -0.00002 -0.00090 -0.07495 0.00004 189 2S -0.00002 -0.00005 -0.13070 -0.10662 0.00005 121 122 123 124 125 V V V V V Eigenvalues -- 1.44140 1.46297 1.48673 1.53314 1.56383 1 1 C 1S -0.01078 -0.04231 -0.00030 -0.01460 0.02191 2 2S -0.09062 -0.48614 0.14061 -0.06214 0.41640 3 2PX -0.03345 -0.06894 0.13451 -0.03967 0.07318 4 2PY 0.08532 -0.04512 0.02391 -0.03543 -0.06148 5 2PZ 0.06343 0.06742 -0.02450 0.01700 -0.04956 6 3S 0.16414 1.73982 0.22156 0.14471 -1.50951 7 3PX -0.13915 -0.09180 -0.04251 0.67322 0.29086 8 3PY -0.35172 0.33608 -0.46236 0.53990 0.83456 9 3PZ -0.42303 -0.09759 0.35534 0.51699 0.25110 10 4XX 0.04856 -0.13950 -0.10990 -0.02554 -0.00835 11 4YY 0.08151 0.01969 0.02672 -0.00021 -0.01449 12 4ZZ -0.14014 0.07051 0.06685 0.01347 -0.00629 13 4XY -0.13858 -0.18345 0.12800 -0.03947 0.08387 14 4XZ 0.10009 0.10622 -0.06122 -0.05441 0.08707 15 4YZ -0.01123 0.16331 -0.02032 -0.03371 -0.07281 16 2 C 1S 0.00349 0.03314 -0.01575 -0.01336 -0.03623 17 2S -0.11499 0.38843 -0.20394 -0.17975 -0.45630 18 2PX -0.07353 -0.02905 0.01025 0.04532 0.07831 19 2PY 0.04554 -0.03213 -0.00596 0.05142 -0.04417 20 2PZ -0.07007 0.03211 -0.05657 0.09617 -0.00794 21 3S -0.30076 -1.21833 0.51931 0.88529 2.30525 22 3PX -0.07067 -0.05380 -0.12700 0.23107 -0.02778 23 3PY -0.16015 -0.32893 0.15334 0.14687 -0.25757 24 3PZ 0.04719 -0.26527 0.23763 0.04801 0.35591 25 4XX -0.05401 0.20153 -0.01898 -0.00389 -0.06815 26 4YY 0.00678 0.03590 -0.01411 0.05406 0.00583 27 4ZZ 0.05486 -0.19892 0.00878 -0.05599 0.03928 28 4XY -0.08466 0.17019 -0.01875 0.15781 0.02860 29 4XZ -0.03517 0.03490 0.02766 -0.13540 0.05162 30 4YZ 0.06343 -0.19533 -0.03712 0.05816 0.03327 31 3 C 1S 0.00349 0.03315 0.01575 -0.01335 0.03623 32 2S -0.11504 0.38851 0.20394 -0.17955 0.45635 33 2PX -0.07358 -0.02904 -0.01025 0.04530 -0.07831 34 2PY -0.04554 0.03212 -0.00596 -0.05144 -0.04416 35 2PZ -0.06998 0.03212 0.05656 0.09618 0.00789 36 3S -0.30011 -1.21851 -0.51929 0.88462 -2.30552 37 3PX -0.07006 -0.05388 0.12700 0.23113 0.02773 38 3PY 0.16012 0.32903 0.15340 -0.14695 -0.25747 39 3PZ 0.04694 -0.26525 -0.23755 0.04796 -0.35594 40 4XX -0.05395 0.20155 0.01899 -0.00382 0.06815 41 4YY 0.00679 0.03584 0.01411 0.05405 -0.00583 42 4ZZ 0.05479 -0.19888 -0.00880 -0.05605 -0.03927 43 4XY 0.08466 -0.17019 -0.01876 -0.15780 0.02863 44 4XZ -0.03513 0.03491 -0.02765 -0.13540 -0.05160 45 4YZ -0.06341 0.19537 -0.03711 -0.05812 0.03329 46 4 C 1S -0.01078 -0.04231 0.00030 -0.01461 -0.02190 47 2S -0.09052 -0.48609 -0.14062 -0.06218 -0.41632 48 2PX -0.03343 -0.06892 -0.13452 -0.03968 -0.07315 49 2PY -0.08530 0.04515 0.02392 0.03545 -0.06149 50 2PZ 0.06333 0.06741 0.02450 0.01699 0.04954 51 3S 0.16304 1.73976 -0.22152 0.14490 1.50928 52 3PX -0.13899 -0.09185 0.04255 0.67318 -0.29111 53 3PY 0.35094 -0.33633 -0.46242 -0.54006 0.83477 54 3PZ -0.42281 -0.09778 -0.35539 0.51691 -0.25126 55 4XX 0.04852 -0.13952 0.10989 -0.02559 0.00837 56 4YY 0.08147 0.01970 -0.02673 -0.00023 0.01449 57 4ZZ -0.14008 0.07052 -0.06684 0.01354 0.00627 58 4XY 0.13846 0.18341 0.12799 0.03943 0.08390 59 4XZ 0.10007 0.10621 0.06123 -0.05446 -0.08705 60 4YZ 0.01122 -0.16331 -0.02032 0.03367 -0.07281 61 5 C 1S -0.00270 0.00162 -0.00073 0.00375 0.00229 62 2S -0.00597 -0.17445 -0.16642 -0.13250 -0.11656 63 2PX -0.07803 0.07065 -0.03910 -0.04425 -0.05911 64 2PY 0.04396 -0.08792 -0.00473 -0.07033 -0.02252 65 2PZ 0.03104 0.13651 0.06151 0.19853 0.01875 66 3S 0.38544 -0.40490 0.87323 -0.51739 -0.51367 67 3PX 0.17674 -0.07232 -0.38937 -0.20612 0.36288 68 3PY -0.41628 0.51510 0.28532 0.59114 -0.27593 69 3PZ 0.14960 -0.20457 -0.87038 -0.27029 0.38582 70 4XX -0.14191 -0.03458 -0.01584 -0.09009 0.08196 71 4YY 0.01133 0.00715 -0.00373 -0.06486 0.00012 72 4ZZ 0.14457 0.02640 0.04308 0.18475 -0.05805 73 4XY -0.04857 -0.24117 -0.02032 0.40931 0.02186 74 4XZ -0.18503 -0.06336 -0.10520 -0.04763 -0.03197 75 4YZ -0.05616 0.00900 -0.02364 -0.26789 -0.01028 76 6 C 1S -0.00267 0.00162 0.00073 0.00376 -0.00229 77 2S -0.00546 -0.17439 0.16641 -0.13234 0.11659 78 2PX -0.07808 0.07065 0.03908 -0.04426 0.05910 79 2PY -0.04394 0.08793 -0.00473 0.07033 -0.02255 80 2PZ 0.03100 0.13653 -0.06153 0.19854 -0.01881 81 3S 0.38274 -0.40543 -0.87325 -0.51807 0.51396 82 3PX 0.17716 -0.07232 0.38938 -0.20617 -0.36280 83 3PY 0.41759 -0.51497 0.28523 -0.59079 -0.27563 84 3PZ 0.15070 -0.20450 0.87040 -0.27028 -0.38578 85 4XX -0.14199 -0.03459 0.01587 -0.09015 -0.08192 86 4YY 0.01132 0.00715 0.00374 -0.06490 -0.00011 87 4ZZ 0.14467 0.02642 -0.04311 0.18485 0.05800 88 4XY 0.04857 0.24118 -0.02033 -0.40929 0.02196 89 4XZ -0.18510 -0.06336 0.10521 -0.04771 0.03198 90 4YZ 0.05617 -0.00899 -0.02365 0.26789 -0.01037 91 7 H 1S -0.02392 -0.24027 0.04481 -0.18983 -0.06557 92 2S 0.15834 -0.32280 0.17386 -0.22271 -0.12590 93 8 H 1S -0.02736 0.16912 -0.10071 -0.00143 -0.13363 94 2S 0.02014 0.16214 -0.18064 -0.01094 -0.27956 95 9 H 1S -0.02729 0.16913 0.10071 -0.00138 0.13364 96 2S 0.02032 0.16214 0.18063 -0.01084 0.27954 97 10 H 1S -0.02400 -0.24032 -0.04482 -0.18987 0.06566 98 2S 0.15816 -0.32288 -0.17390 -0.22276 0.12602 99 11 H 1S -0.17115 0.07832 0.16847 0.07804 -0.04440 100 2S -0.16439 0.23276 0.28860 0.28743 -0.17308 101 12 H 1S -0.17130 0.07833 -0.16845 0.07805 0.04437 102 2S -0.16471 0.23276 -0.28860 0.28743 0.17296 103 13 C 1S 0.00937 0.01922 0.00277 0.01314 -0.01254 104 2S 0.16044 0.27584 0.12733 0.33368 0.03128 105 2PX -0.10321 -0.06928 -0.01675 -0.10650 -0.04722 106 2PY -0.01881 -0.00385 0.04221 0.03983 0.00257 107 2PZ 0.07022 0.06909 0.05210 0.06973 -0.04357 108 3S -0.41320 -0.81504 -1.20595 -0.77881 -0.89639 109 3PX 0.04831 -0.02200 -0.33387 0.07975 -1.05682 110 3PY -0.07473 -0.27825 0.99058 -0.31441 -0.25560 111 3PZ -0.12772 -0.24072 -0.70353 -0.15219 -0.30051 112 4XX -0.18105 0.01179 0.06917 0.01373 0.00245 113 4YY 0.04357 0.05877 -0.01657 0.05110 0.00536 114 4ZZ 0.12286 -0.08192 -0.08145 -0.09648 -0.08975 115 4XY -0.25740 -0.01952 -0.04599 -0.00811 0.00877 116 4XZ 0.09087 -0.02202 0.01314 0.01934 -0.01464 117 4YZ 0.20781 -0.03225 0.03908 -0.04748 -0.03627 118 14 C 1S 0.00938 0.01922 -0.00277 0.01315 0.01254 119 2S 0.16068 0.27589 -0.12732 0.33367 -0.03146 120 2PX -0.10328 -0.06930 0.01676 -0.10649 0.04725 121 2PY 0.01880 0.00385 0.04221 -0.03983 0.00259 122 2PZ 0.07024 0.06909 -0.05211 0.06974 0.04356 123 3S -0.41402 -0.81514 1.20598 -0.77838 0.89670 124 3PX 0.04833 -0.02197 0.33389 0.08001 1.05682 125 3PY 0.07438 0.27822 0.99058 0.31447 -0.25569 126 3PZ -0.12784 -0.24074 0.70351 -0.15215 0.30060 127 4XX -0.18108 0.01176 -0.06912 0.01367 -0.00242 128 4YY 0.04353 0.05878 0.01656 0.05110 -0.00538 129 4ZZ 0.12292 -0.08190 0.08143 -0.09640 0.08976 130 4XY 0.25739 0.01951 -0.04598 0.00811 0.00881 131 4XZ 0.09089 -0.02201 -0.01316 0.01936 0.01459 132 4YZ -0.20779 0.03225 0.03909 0.04745 -0.03633 133 15 H 1S 0.06372 0.13116 -0.18139 0.10247 0.01974 134 2S -0.01708 0.03505 -0.29934 0.13996 0.07216 135 16 H 1S 0.06374 0.13116 0.18138 0.10244 -0.01972 136 2S -0.01713 0.03504 0.29933 0.13994 -0.07225 137 17 H 1S 0.02547 0.12218 -0.02462 -0.05454 -0.07910 138 2S 0.06275 0.09201 0.00531 -0.14049 -0.19852 139 18 H 1S 0.02537 0.12221 0.02463 -0.05448 0.07911 140 2S 0.06255 0.09203 -0.00528 -0.14044 0.19859 141 19 C 1S -0.01050 -0.02737 0.00000 -0.02243 0.00001 142 2S -0.19018 -0.35417 0.00002 -0.27245 0.00007 143 2PX 0.00545 -0.03561 0.00000 -0.01993 0.00000 144 2PY 0.00000 0.00000 -0.11157 -0.00001 -0.10500 145 2PZ -0.03036 -0.03290 0.00001 -0.03931 0.00000 146 3S 0.72228 1.57190 -0.00007 1.25870 -0.00026 147 3PX -0.29694 -0.24146 0.00000 -0.27724 0.00004 148 3PY 0.00004 0.00004 -0.38361 0.00001 -0.20245 149 3PZ 0.30790 0.08596 0.00001 0.16463 0.00005 150 4XX 0.03065 -0.01197 0.00001 0.00889 -0.00001 151 4YY 0.05454 0.04022 -0.00004 0.01871 0.00002 152 4ZZ -0.08916 -0.02023 0.00003 -0.01472 -0.00001 153 4XY 0.00000 0.00000 0.23567 -0.00001 -0.06829 154 4XZ -0.06494 0.01298 0.00000 0.01879 -0.00001 155 4YZ -0.00004 0.00000 -0.45729 0.00001 0.21550 156 20 O 1S -0.00034 0.00208 -0.02341 0.00644 -0.05018 157 2S 0.02718 0.05440 -0.35104 0.11949 -0.92107 158 2PX -0.00337 0.07248 -0.02445 0.02790 0.09154 159 2PY -0.02773 -0.06618 0.11354 -0.04309 0.15018 160 2PZ 0.10071 0.06323 -0.09509 0.06282 0.11093 161 3S -0.09078 -0.14538 1.13298 -0.31052 2.50904 162 3PX -0.10156 -0.45845 0.01353 -0.28581 -0.39503 163 3PY 0.13756 0.28358 -0.45101 0.26287 -0.50088 164 3PZ -0.37355 -0.27396 0.29563 -0.23722 -0.52213 165 4XX 0.16977 -0.02409 -0.02022 -0.02812 -0.35104 166 4YY 0.02391 -0.00747 -0.17631 0.02917 -0.34554 167 4ZZ -0.18456 0.07012 -0.08370 0.08706 0.02105 168 4XY 0.06187 -0.05493 -0.10334 -0.04248 0.03619 169 4XZ -0.04303 0.02505 -0.15563 0.04485 -0.13268 170 4YZ -0.10340 0.01748 0.29797 0.03488 -0.18416 171 21 O 1S -0.00034 0.00208 0.02341 0.00646 0.05017 172 2S 0.02716 0.05439 0.35106 0.11973 0.92104 173 2PX -0.00340 0.07247 0.02443 0.02787 -0.09157 174 2PY 0.02773 0.06618 0.11355 0.04315 0.15017 175 2PZ 0.10073 0.06322 0.09507 0.06278 -0.11094 176 3S -0.09062 -0.14532 -1.13300 -0.31114 -2.50893 177 3PX -0.10152 -0.45841 -0.01348 -0.28567 0.39515 178 3PY -0.13752 -0.28356 -0.45101 -0.26303 -0.50079 179 3PZ -0.37360 -0.27394 -0.29557 -0.23708 0.52218 180 4XX 0.16977 -0.02408 0.02019 -0.02798 0.35106 181 4YY 0.02392 -0.00747 0.17636 0.02925 0.34549 182 4ZZ -0.18460 0.07010 0.08369 0.08702 -0.02104 183 4XY -0.06192 0.05492 -0.10332 0.04247 0.03621 184 4XZ -0.04300 0.02504 0.15565 0.04488 0.13265 185 4YZ 0.10345 -0.01746 0.29793 -0.03487 -0.18416 186 22 H 1S 0.02378 -0.11253 0.00001 -0.07443 0.00002 187 2S 0.02661 -0.10810 0.00001 -0.02856 0.00004 188 23 H 1S -0.08103 -0.15983 0.00000 -0.15847 0.00002 189 2S -0.17373 -0.25744 0.00001 -0.22670 0.00001 126 127 128 129 130 V V V V V Eigenvalues -- 1.58416 1.62900 1.64401 1.67987 1.73242 1 1 C 1S -0.05603 0.00145 0.03657 0.02153 -0.01406 2 2S -0.71969 -0.06029 0.54497 0.14522 -0.12223 3 2PX -0.06387 0.06367 0.03485 0.07048 -0.00255 4 2PY -0.01491 0.02045 0.01491 0.02120 0.09579 5 2PZ 0.08761 0.10291 -0.06332 0.00066 -0.03758 6 3S 2.37097 1.38787 -3.02866 -0.58358 0.45472 7 3PX 0.06894 -0.14264 -0.02326 0.08804 -0.07121 8 3PY 0.03160 -1.04094 0.96428 -0.45681 -0.74318 9 3PZ -0.79586 0.09237 0.02289 0.20392 -0.02651 10 4XX 0.09338 -0.13616 0.09541 0.03002 0.01163 11 4YY -0.07406 0.01154 0.06447 -0.09222 0.01318 12 4ZZ -0.07263 0.14090 -0.16989 0.09677 -0.03438 13 4XY 0.16164 0.11946 -0.11181 0.02567 -0.08322 14 4XZ -0.06442 -0.16401 0.22857 -0.04363 -0.05365 15 4YZ -0.11107 -0.04828 -0.01803 0.06226 -0.16046 16 2 C 1S 0.02933 -0.01377 -0.03130 -0.01082 0.01261 17 2S 0.34060 -0.17082 -0.39413 -0.13433 0.14382 18 2PX -0.06273 0.00319 0.01375 0.00116 0.05937 19 2PY -0.00886 0.01629 -0.02865 -0.06734 0.04615 20 2PZ -0.01445 -0.08036 0.02474 0.02396 0.07934 21 3S -1.52555 -0.04404 2.13581 0.56032 -0.49431 22 3PX -0.34031 -0.52602 0.51498 0.03090 -0.18358 23 3PY -0.44510 0.04231 -0.31625 0.34543 -0.00109 24 3PZ -0.20571 0.32616 0.07654 0.02751 -0.27846 25 4XX -0.11333 -0.01153 -0.02948 -0.00067 -0.07466 26 4YY 0.00912 -0.01785 0.01855 -0.03728 0.19544 27 4ZZ 0.14076 0.01797 0.00717 0.02365 -0.10994 28 4XY -0.23739 -0.01244 0.01326 0.14306 0.13290 29 4XZ 0.04410 -0.03703 0.03744 -0.11665 -0.20797 30 4YZ 0.02299 -0.05957 0.10129 0.19888 0.05956 31 3 C 1S 0.02933 0.01377 0.03131 -0.01081 0.01267 32 2S 0.34061 0.17075 0.39428 -0.13431 0.14455 33 2PX -0.06273 -0.00318 -0.01374 0.00117 0.05949 34 2PY 0.00887 0.01625 -0.02863 0.06734 -0.04617 35 2PZ -0.01441 0.08037 -0.02475 0.02397 0.07935 36 3S -1.52516 0.04429 -2.13633 0.56043 -0.49645 37 3PX -0.34007 0.52610 -0.51510 0.03091 -0.18393 38 3PY 0.44521 0.04239 -0.31618 -0.34543 0.00062 39 3PZ -0.20574 -0.32606 -0.07668 0.02758 -0.27835 40 4XX -0.11336 0.01154 0.02943 -0.00063 -0.07465 41 4YY 0.00915 0.01789 -0.01856 -0.03725 0.19544 42 4ZZ 0.14075 -0.01803 -0.00710 0.02359 -0.10991 43 4XY 0.23737 -0.01249 0.01330 -0.14305 -0.13285 44 4XZ 0.04413 0.03701 -0.03745 -0.11664 -0.20791 45 4YZ -0.02304 -0.05955 0.10127 -0.19890 -0.05953 46 4 C 1S -0.05603 -0.00145 -0.03659 0.02153 -0.01405 47 2S -0.71952 0.06037 -0.54518 0.14533 -0.12192 48 2PX -0.06388 -0.06368 -0.03486 0.07048 -0.00258 49 2PY 0.01492 0.02048 0.01489 -0.02121 -0.09571 50 2PZ 0.08756 -0.10292 0.06334 0.00063 -0.03768 51 3S 2.36979 -1.38808 3.02935 -0.58427 0.45392 52 3PX 0.06904 0.14273 0.02327 0.08803 -0.07137 53 3PY -0.03219 -1.04113 0.96442 0.45656 0.74266 54 3PZ -0.79597 -0.09232 -0.02305 0.20390 -0.02677 55 4XX 0.09345 0.13613 -0.09535 0.03002 0.01166 56 4YY -0.07408 -0.01151 -0.06450 -0.09218 0.01317 57 4ZZ -0.07268 -0.14091 0.16987 0.09674 -0.03439 58 4XY -0.16160 0.11954 -0.11185 -0.02560 0.08321 59 4XZ -0.06433 0.16406 -0.22862 -0.04359 -0.05363 60 4YZ 0.11106 -0.04829 -0.01801 -0.06233 0.16042 61 5 C 1S -0.00060 -0.02161 0.02046 0.00958 -0.00548 62 2S 0.04558 -0.48691 0.38888 0.08335 -0.06793 63 2PX 0.03389 0.00537 0.01780 0.04113 0.06330 64 2PY 0.00399 -0.02634 0.00994 0.02507 0.09793 65 2PZ -0.00583 0.11276 -0.08263 -0.04926 0.11177 66 3S -0.09900 2.72397 -2.46840 -0.21984 0.02547 67 3PX -0.00508 -0.85742 0.57636 -0.06398 0.08450 68 3PY -0.06197 1.27740 -0.53954 -0.09850 -0.34367 69 3PZ 0.21703 -1.93414 1.67281 0.14649 0.17734 70 4XX 0.01863 -0.01254 0.10262 0.12534 0.09064 71 4YY 0.03278 -0.00946 0.01717 0.06438 -0.12719 72 4ZZ -0.05549 0.05251 -0.12354 -0.18998 0.04828 73 4XY -0.03336 -0.07337 0.08487 -0.01838 -0.08619 74 4XZ 0.10095 -0.14836 0.17416 0.11086 0.20212 75 4YZ -0.02209 -0.03332 0.02884 0.09132 0.02992 76 6 C 1S -0.00059 0.02161 -0.02046 0.00959 -0.00547 77 2S 0.04588 0.48685 -0.38885 0.08353 -0.06787 78 2PX 0.03389 -0.00541 -0.01779 0.04115 0.06327 79 2PY -0.00400 -0.02632 0.00992 -0.02506 -0.09792 80 2PZ -0.00589 -0.11272 0.08263 -0.04928 0.11178 81 3S -0.10075 -2.72396 2.46836 -0.22083 0.02445 82 3PX -0.00464 0.85744 -0.57635 -0.06385 0.08478 83 3PY 0.06257 1.27714 -0.53932 0.09878 0.34379 84 3PZ 0.21811 1.93413 -1.67272 0.14699 0.17811 85 4XX 0.01865 0.01249 -0.10259 0.12535 0.09066 86 4YY 0.03278 0.00944 -0.01716 0.06439 -0.12720 87 4ZZ -0.05551 -0.05244 0.12351 -0.19001 0.04827 88 4XY 0.03332 -0.07344 0.08491 0.01836 0.08619 89 4XZ 0.10101 0.14828 -0.17409 0.11091 0.20214 90 4YZ 0.02209 -0.03325 0.02881 -0.09129 -0.02994 91 7 H 1S -0.29131 0.08846 0.05406 0.24685 0.06005 92 2S -0.27523 0.25814 -0.03602 0.25991 0.32690 93 8 H 1S 0.06025 -0.18492 -0.02874 -0.06294 0.06064 94 2S 0.16027 -0.21072 -0.03021 -0.07888 0.02391 95 9 H 1S 0.06030 0.18492 0.02878 -0.06294 0.06081 96 2S 0.16033 0.21070 0.03024 -0.07890 0.02390 97 10 H 1S -0.29134 -0.08849 -0.05410 0.24687 0.06000 98 2S -0.27532 -0.25820 0.03601 0.25989 0.32680 99 11 H 1S -0.06980 0.32727 -0.15567 0.06282 -0.20901 100 2S -0.06452 0.66280 -0.41799 -0.04233 -0.09342 101 12 H 1S -0.06994 -0.32726 0.15563 0.06278 -0.20908 102 2S -0.06483 -0.66275 0.41793 -0.04245 -0.09362 103 13 C 1S 0.04067 -0.00842 -0.02735 0.00907 0.01833 104 2S 0.52742 -0.22171 -0.21652 -0.04790 0.22456 105 2PX -0.01809 0.09467 0.05094 0.00753 -0.06152 106 2PY 0.07978 -0.01175 -0.09702 0.05757 -0.08123 107 2PZ 0.01405 -0.10763 0.02660 -0.00414 0.04730 108 3S -2.00476 0.73795 0.54095 -0.27119 -0.77454 109 3PX -0.05187 -0.04174 -0.48900 0.07983 -0.16801 110 3PY -0.95996 -0.15255 0.97548 -0.43202 -0.08407 111 3PZ -0.23852 0.08493 -0.66852 0.34504 -0.28459 112 4XX -0.07815 -0.23514 -0.16390 0.13933 0.05906 113 4YY 0.00162 -0.01017 0.00344 -0.02871 -0.03150 114 4ZZ 0.10225 0.25184 0.09979 -0.07162 0.01783 115 4XY 0.10245 0.03038 0.07180 -0.24333 -0.13855 116 4XZ -0.07963 0.00447 0.10575 -0.15829 -0.14890 117 4YZ -0.10902 0.08443 0.11825 0.13207 0.05635 118 14 C 1S 0.04067 0.00841 0.02737 0.00907 0.01832 119 2S 0.52733 0.22175 0.21667 -0.04779 0.22432 120 2PX -0.01806 -0.09469 -0.05091 0.00752 -0.06144 121 2PY -0.07979 -0.01172 -0.09701 -0.05757 0.08126 122 2PZ 0.01407 0.10764 -0.02660 -0.00411 0.04734 123 3S -2.00433 -0.73783 -0.54153 -0.27201 -0.77391 124 3PX -0.05192 0.04175 0.48889 0.07943 -0.16884 125 3PY 0.95987 -0.15270 0.97571 0.43157 0.08413 126 3PZ -0.23871 -0.08497 0.66838 0.34474 -0.28520 127 4XX -0.07817 0.23512 0.16390 0.13937 0.05905 128 4YY 0.00163 0.01019 -0.00345 -0.02874 -0.03151 129 4ZZ 0.10224 -0.25186 -0.09975 -0.07165 0.01783 130 4XY -0.10246 0.03035 0.07180 0.24330 0.13855 131 4XZ -0.07961 -0.00443 -0.10581 -0.15830 -0.14892 132 4YZ 0.10898 0.08446 0.11829 -0.13206 -0.05643 133 15 H 1S 0.27282 -0.11752 -0.34731 0.22669 0.09217 134 2S 0.37654 0.01328 -0.64695 0.30367 0.03822 135 16 H 1S 0.27273 0.11746 0.34738 0.22667 0.09202 136 2S 0.37635 -0.01333 0.64698 0.30353 0.03789 137 17 H 1S 0.14525 0.03902 -0.18404 -0.00288 0.05804 138 2S 0.06365 0.12587 -0.15307 -0.12009 -0.08450 139 18 H 1S 0.14523 -0.03903 0.18409 -0.00287 0.05826 140 2S 0.06359 -0.12586 0.15310 -0.12008 -0.08431 141 19 C 1S -0.04643 0.00000 -0.00001 -0.03929 0.02830 142 2S -0.53516 0.00002 -0.00011 -0.51805 0.45841 143 2PX -0.09168 0.00001 -0.00002 -0.11895 0.03045 144 2PY 0.00001 -0.04559 -0.14173 0.00002 0.00002 145 2PZ -0.04888 0.00001 0.00000 -0.08695 0.00224 146 3S 2.74925 -0.00019 0.00049 2.87792 -1.93227 147 3PX -0.45489 0.00004 -0.00009 -0.75714 0.55812 148 3PY 0.00007 -0.21960 -0.48703 0.00007 0.00005 149 3PZ 0.07259 -0.00002 -0.00001 0.25015 0.35618 150 4XX -0.01587 0.00001 0.00000 -0.07973 -0.06675 151 4YY 0.11182 -0.00001 0.00001 0.20629 -0.07573 152 4ZZ -0.05341 0.00000 0.00000 -0.10377 0.13789 153 4XY -0.00002 0.02122 0.16943 -0.00001 -0.00001 154 4XZ -0.07364 0.00001 -0.00001 0.02831 -0.16624 155 4YZ 0.00001 0.10878 -0.09274 0.00001 0.00000 156 20 O 1S 0.00412 -0.00368 -0.00933 0.04054 -0.04801 157 2S 0.02538 -0.00645 -0.05033 0.59312 -0.58847 158 2PX 0.15429 0.00059 -0.04803 0.00245 -0.00415 159 2PY -0.13989 -0.03825 -0.00199 -0.14692 0.00914 160 2PZ 0.16760 -0.06124 -0.08887 0.04747 0.02385 161 3S -0.07977 0.02807 0.35114 -1.93818 2.11728 162 3PX -0.89326 0.17027 0.36358 -0.33588 -0.07056 163 3PY 0.64897 -0.01003 -0.26616 0.87783 -0.54103 164 3PZ -0.67210 0.07610 0.31465 -0.34445 -0.17289 165 4XX 0.02989 0.25968 0.26315 0.16586 -0.14367 166 4YY -0.05161 -0.08030 -0.18205 0.18371 -0.29658 167 4ZZ 0.04480 -0.18945 -0.14451 0.09033 0.02490 168 4XY -0.03604 0.10601 0.01073 -0.15154 -0.00936 169 4XZ -0.02907 -0.04037 0.00411 0.08158 -0.23004 170 4YZ -0.07755 -0.23893 -0.04754 0.04675 -0.02462 171 21 O 1S 0.00412 0.00368 0.00933 0.04052 -0.04802 172 2S 0.02543 0.00643 0.05035 0.59294 -0.58869 173 2PX 0.15425 -0.00062 0.04807 0.00244 -0.00415 174 2PY 0.13991 -0.03828 -0.00194 0.14689 -0.00914 175 2PZ 0.16757 0.06122 0.08891 0.04748 0.02386 176 3S -0.07983 -0.02795 -0.35116 -1.93754 2.11807 177 3PX -0.89312 -0.17016 -0.36387 -0.33594 -0.07063 178 3PY -0.64896 -0.00990 -0.26636 -0.87768 0.54112 179 3PZ -0.67196 -0.07600 -0.31485 -0.34447 -0.17303 180 4XX 0.02995 -0.25971 -0.26314 0.16579 -0.14370 181 4YY -0.05162 0.08029 0.18205 0.18363 -0.29670 182 4ZZ 0.04477 0.18947 0.14452 0.09034 0.02490 183 4XY 0.03604 0.10600 0.01075 0.15155 0.00936 184 4XZ -0.02906 0.04037 -0.00414 0.08155 -0.23007 185 4YZ 0.07753 -0.23895 -0.04753 -0.04678 0.02468 186 22 H 1S -0.23824 0.00001 -0.00004 -0.08417 0.08237 187 2S -0.20623 0.00000 -0.00004 -0.06612 0.19712 188 23 H 1S -0.25235 0.00001 -0.00004 -0.26937 0.06810 189 2S -0.34880 0.00003 -0.00004 -0.45994 0.09333 131 132 133 134 135 V V V V V Eigenvalues -- 1.74684 1.75980 1.79214 1.85799 1.87090 1 1 C 1S -0.02758 -0.00160 -0.00857 0.00400 0.00633 2 2S -0.50689 -0.31119 -0.28805 -0.12723 0.07776 3 2PX 0.02872 0.12855 -0.01923 -0.03713 -0.05609 4 2PY 0.13567 0.10976 0.10721 0.05727 -0.05499 5 2PZ 0.13712 0.19051 0.03787 0.05341 0.03735 6 3S 0.90736 0.57701 0.84814 -0.51185 -0.12352 7 3PX 0.59688 -0.21111 -0.13620 0.30364 0.29133 8 3PY -0.60203 -0.49978 -1.03650 0.60032 -0.09796 9 3PZ 0.75386 -0.27273 0.06208 -0.55127 0.11923 10 4XX -0.08685 -0.01741 0.03359 -0.31120 0.15397 11 4YY -0.02221 0.01365 0.03355 0.12844 -0.11017 12 4ZZ 0.06477 0.02208 -0.02839 0.18713 0.02741 13 4XY -0.10250 0.19859 0.01984 -0.11421 -0.17325 14 4XZ 0.03300 0.10312 -0.05334 0.12183 -0.16797 15 4YZ -0.04996 0.17124 -0.10780 0.39384 0.14894 16 2 C 1S -0.11687 0.00451 0.00951 0.01411 -0.01521 17 2S -1.49976 0.23652 0.15306 -0.09643 -0.08458 18 2PX -0.18787 -0.05685 0.02580 0.01529 -0.03129 19 2PY -0.04737 -0.24754 -0.02931 0.01917 -0.01985 20 2PZ -0.03912 -0.05328 0.02557 -0.13113 0.00293 21 3S 4.81156 -0.54728 -0.55364 0.18654 0.43839 22 3PX 0.56797 -0.09781 -0.19405 -0.70975 -0.01571 23 3PY -0.93628 0.26726 0.12947 -0.18652 0.18140 24 3PZ 0.05075 -0.07251 -0.26707 1.21685 0.09507 25 4XX 0.06488 0.10227 -0.01118 0.15450 0.13318 26 4YY 0.02944 -0.29920 0.10368 -0.04351 -0.12691 27 4ZZ -0.14953 0.17283 -0.09486 -0.09060 0.02248 28 4XY 0.12612 0.23912 0.20379 0.07306 -0.09514 29 4XZ -0.12832 0.01825 -0.20967 0.25920 -0.14069 30 4YZ 0.01831 0.27378 0.09733 -0.24767 0.00519 31 3 C 1S 0.11687 0.00445 0.00951 -0.01410 -0.01523 32 2S 1.49982 0.23576 0.15301 0.09650 -0.08471 33 2PX 0.18782 -0.05694 0.02581 -0.01529 -0.03130 34 2PY -0.04719 0.24757 0.02930 0.01917 0.01988 35 2PZ 0.03905 -0.05328 0.02554 0.13114 0.00299 36 3S -4.81156 -0.54475 -0.55350 -0.18685 0.43908 37 3PX -0.56794 -0.09763 -0.19426 0.70976 -0.01544 38 3PY -0.93654 -0.26677 -0.12935 -0.18630 -0.18143 39 3PZ -0.05082 -0.07231 -0.26678 -1.21692 0.09475 40 4XX -0.06481 0.10238 -0.01108 -0.15453 0.13316 41 4YY -0.02973 -0.29914 0.10368 0.04363 -0.12688 42 4ZZ 0.14973 0.17264 -0.09495 0.09049 0.02246 43 4XY 0.12603 -0.23920 -0.20381 0.07296 0.09512 44 4XZ 0.12841 0.01817 -0.20966 -0.25921 -0.14079 45 4YZ 0.01818 -0.27382 -0.09725 -0.24781 -0.00531 46 4 C 1S 0.02760 -0.00161 -0.00857 -0.00400 0.00633 47 2S 0.50684 -0.31147 -0.28809 0.12709 0.07796 48 2PX -0.02865 0.12855 -0.01925 0.03717 -0.05607 49 2PY 0.13564 -0.10985 -0.10723 0.05723 0.05504 50 2PZ -0.13701 0.19057 0.03788 -0.05339 0.03733 51 3S -0.90750 0.57732 0.84804 0.51213 -0.12396 52 3PX -0.59706 -0.21068 -0.13615 -0.30380 0.29131 53 3PY -0.60178 0.49997 1.03641 0.60043 0.09798 54 3PZ -0.75395 -0.27236 0.06202 0.55120 0.11951 55 4XX 0.08688 -0.01751 0.03350 0.31113 0.15405 56 4YY 0.02220 0.01367 0.03357 -0.12846 -0.11026 57 4ZZ -0.06476 0.02213 -0.02833 -0.18706 0.02739 58 4XY -0.10262 -0.19850 -0.01978 -0.11428 0.17324 59 4XZ -0.03293 0.10314 -0.05332 -0.12172 -0.16798 60 4YZ -0.05012 -0.17126 0.10772 0.39391 -0.14882 61 5 C 1S -0.01711 -0.00411 0.00506 0.01770 0.01323 62 2S -0.11570 -0.13933 0.03842 0.01739 0.13374 63 2PX 0.01686 -0.00717 0.06275 0.04297 -0.03973 64 2PY 0.02508 -0.09388 0.10515 -0.10320 0.00104 65 2PZ -0.05636 0.04238 0.09050 0.05776 -0.08588 66 3S 1.47956 0.04843 -0.30066 -1.31311 -0.41096 67 3PX -0.20214 0.11745 0.17595 0.30591 -0.02975 68 3PY -0.12609 0.01382 -0.40582 -0.53385 0.15319 69 3PZ -0.93725 0.13463 0.47341 0.65203 0.07548 70 4XX 0.06263 -0.10235 0.04182 0.07340 0.26314 71 4YY 0.01063 0.14244 -0.04190 -0.13173 -0.03444 72 4ZZ -0.05557 -0.03606 0.03459 0.02414 -0.16869 73 4XY 0.04594 -0.02459 -0.16102 0.02948 0.04683 74 4XZ 0.01723 0.00693 0.18060 0.11440 -0.19668 75 4YZ 0.00317 -0.15730 -0.05027 -0.03163 0.03459 76 6 C 1S 0.01711 -0.00411 0.00506 -0.01770 0.01322 77 2S 0.11573 -0.13936 0.03848 -0.01750 0.13375 78 2PX -0.01691 -0.00717 0.06278 -0.04295 -0.03976 79 2PY 0.02516 0.09388 -0.10515 -0.10321 -0.00103 80 2PZ 0.05629 0.04234 0.09048 -0.05769 -0.08591 81 3S -1.47961 0.04892 -0.30100 1.31330 -0.41076 82 3PX 0.20225 0.11753 0.17598 -0.30586 -0.02974 83 3PY -0.12621 -0.01359 0.40589 -0.53365 -0.15334 84 3PZ 0.93734 0.13443 0.47359 -0.65203 0.07539 85 4XX -0.06274 -0.10230 0.04182 -0.07354 0.26311 86 4YY -0.01049 0.14241 -0.04192 0.13179 -0.03440 87 4ZZ 0.05552 -0.03608 0.03460 -0.02407 -0.16868 88 4XY 0.04593 0.02457 0.16100 0.02952 -0.04679 89 4XZ -0.01735 0.00695 0.18065 -0.11424 -0.19677 90 4YZ 0.00322 0.15731 0.05027 -0.03158 -0.03455 91 7 H 1S 0.07137 0.01542 0.13127 -0.16110 0.12825 92 2S 0.11396 0.14244 0.29902 -0.17099 0.05981 93 8 H 1S -0.40034 0.02264 0.03417 -0.16969 -0.21899 94 2S -0.15296 0.02436 0.01216 -0.34448 -0.01583 95 9 H 1S 0.40029 0.02240 0.03410 0.16978 -0.21900 96 2S 0.15292 0.02421 0.01205 0.34449 -0.01578 97 10 H 1S -0.07128 0.01544 0.13124 0.16110 0.12838 98 2S -0.11390 0.14246 0.29899 0.17099 0.05984 99 11 H 1S 0.04273 -0.12965 -0.27909 -0.15684 0.20252 100 2S 0.15349 -0.03025 -0.18366 -0.22009 0.02938 101 12 H 1S -0.04270 -0.12969 -0.27911 0.15669 0.20255 102 2S -0.15353 -0.03029 -0.18370 0.22003 0.02943 103 13 C 1S 0.03853 0.00794 0.00716 0.00382 0.01152 104 2S 0.55592 0.11228 0.08823 -0.02303 0.31149 105 2PX -0.15484 -0.00016 0.10878 0.03036 0.05034 106 2PY 0.04912 -0.05802 -0.01462 -0.00054 0.03019 107 2PZ -0.05748 0.03555 -0.01145 0.02129 0.14151 108 3S -1.88097 -0.21759 0.24290 -0.10263 -0.43620 109 3PX 1.14374 -0.09556 0.03556 -0.33225 -0.02890 110 3PY 0.39758 0.13692 0.37017 -0.07266 -0.07361 111 3PZ 0.78097 -0.28088 -0.07518 -0.45493 -0.11402 112 4XX 0.01412 -0.04518 -0.14393 -0.00170 -0.14894 113 4YY -0.00743 0.00737 0.06340 0.00629 0.10860 114 4ZZ 0.01672 0.04905 0.06600 0.00311 -0.00796 115 4XY 0.03413 0.02109 0.21675 -0.02320 0.11785 116 4XZ 0.01702 0.00119 0.15218 -0.01280 -0.13617 117 4YZ -0.13592 -0.00435 0.00214 0.03485 0.18340 118 14 C 1S -0.03855 0.00796 0.00716 -0.00382 0.01152 119 2S -0.55614 0.11258 0.08820 0.02304 0.31146 120 2PX 0.15492 -0.00025 0.10879 -0.03034 0.05033 121 2PY 0.04911 0.05802 0.01464 -0.00052 -0.03014 122 2PZ 0.05750 0.03553 -0.01146 -0.02131 0.14149 123 3S 1.88159 -0.21860 0.24307 0.10264 -0.43591 124 3PX -1.14380 -0.09493 0.03561 0.33226 -0.02876 125 3PY 0.39733 -0.13720 -0.37012 -0.07272 0.07372 126 3PZ -0.78107 -0.28054 -0.07517 0.45497 -0.11357 127 4XX -0.01418 -0.04519 -0.14394 0.00172 -0.14891 128 4YY 0.00744 0.00737 0.06341 -0.00630 0.10860 129 4ZZ -0.01670 0.04906 0.06600 -0.00310 -0.00797 130 4XY 0.03401 -0.02111 -0.21675 -0.02320 -0.11790 131 4XZ -0.01693 0.00121 0.15218 0.01281 -0.13623 132 4YZ -0.13592 0.00442 -0.00217 0.03484 -0.18342 133 15 H 1S 0.25693 -0.02480 -0.12293 -0.04782 0.19717 134 2S 0.50219 -0.15885 -0.11342 -0.14893 -0.00233 135 16 H 1S -0.25701 -0.02467 -0.12293 0.04780 0.19726 136 2S -0.50242 -0.15863 -0.11343 0.14895 -0.00219 137 17 H 1S -0.40398 0.03249 0.01261 0.32233 -0.07172 138 2S -0.36241 0.01725 -0.01077 0.39735 -0.00895 139 18 H 1S 0.40393 0.03233 0.01267 -0.32226 -0.07186 140 2S 0.36246 0.01715 -0.01063 -0.39736 -0.00913 141 19 C 1S 0.00000 0.01564 -0.03390 0.00000 -0.01131 142 2S -0.00003 0.25389 -0.49500 -0.00005 -0.05526 143 2PX 0.00001 0.02391 0.06424 0.00000 0.05197 144 2PY 0.04437 -0.00001 0.00000 -0.01416 0.00001 145 2PZ 0.00001 0.03631 0.02640 0.00000 -0.00650 146 3S 0.00005 -1.19918 1.45466 0.00018 0.12123 147 3PX -0.00001 0.39466 -0.39999 -0.00006 0.05693 148 3PY 0.05365 -0.00001 0.00000 -0.01805 0.00001 149 3PZ -0.00013 -0.03119 -0.66710 -0.00002 -0.36269 150 4XX 0.00004 0.01837 0.27100 0.00001 0.31715 151 4YY -0.00002 -0.10154 -0.13629 0.00002 -0.36022 152 4ZZ -0.00002 0.06969 -0.12637 -0.00002 0.06410 153 4XY 0.02589 -0.00001 0.00000 -0.00478 -0.00001 154 4XZ 0.00004 -0.03442 0.14775 0.00002 -0.01317 155 4YZ -0.01358 0.00001 -0.00001 0.03402 0.00001 156 20 O 1S 0.01116 -0.02496 0.02557 -0.00807 -0.00433 157 2S 0.20875 -0.36569 0.30778 -0.10245 -0.00555 158 2PX -0.00671 0.02731 0.04499 -0.00523 0.02905 159 2PY 0.02175 0.02703 0.05008 -0.00543 -0.03783 160 2PZ -0.01762 -0.01429 -0.04657 0.00650 -0.04516 161 3S -0.73831 1.22353 -1.16924 0.46618 0.14091 162 3PX 0.06996 -0.01706 0.01336 -0.09009 -0.00346 163 3PY 0.01179 -0.38245 0.16711 -0.03766 -0.01394 164 3PZ 0.10658 0.05584 0.26228 -0.08066 0.13615 165 4XX 0.02139 -0.07618 0.07599 -0.00467 -0.12401 166 4YY 0.09766 -0.13767 0.23713 -0.04818 -0.00354 167 4ZZ 0.01854 -0.03024 -0.11707 -0.01206 0.13903 168 4XY 0.04183 0.04063 0.16068 0.00215 0.08489 169 4XZ 0.01877 -0.11775 0.15178 -0.01497 -0.07328 170 4YZ 0.04698 -0.02178 -0.05536 -0.01831 -0.08303 171 21 O 1S -0.01115 -0.02496 0.02557 0.00807 -0.00433 172 2S -0.20870 -0.36556 0.30784 0.10254 -0.00546 173 2PX 0.00674 0.02729 0.04498 0.00522 0.02903 174 2PY 0.02173 -0.02704 -0.05006 -0.00544 0.03786 175 2PZ 0.01760 -0.01430 -0.04657 -0.00649 -0.04516 176 3S 0.73801 1.22312 -1.16935 -0.46649 0.14059 177 3PX -0.06988 -0.01700 0.01341 0.09009 -0.00334 178 3PY 0.01180 0.38245 -0.16714 -0.03773 0.01388 179 3PZ -0.10640 0.05590 0.26231 0.08066 0.13617 180 4XX -0.02138 -0.07616 0.07603 0.00471 -0.12399 181 4YY -0.09759 -0.13762 0.23712 0.04823 -0.00357 182 4ZZ -0.01857 -0.03023 -0.11707 0.01202 0.13908 183 4XY 0.04179 -0.04065 -0.16066 0.00214 -0.08482 184 4XZ -0.01871 -0.11773 0.15182 0.01500 -0.07323 185 4YZ 0.04700 0.02176 0.05534 -0.01833 0.08302 186 22 H 1S -0.00001 0.03161 -0.22482 0.00000 -0.27362 187 2S -0.00004 0.02043 -0.23155 -0.00002 -0.05987 188 23 H 1S 0.00002 0.08489 0.03390 -0.00001 0.02082 189 2S 0.00004 0.15240 0.08410 -0.00001 0.12525 136 137 138 139 140 V V V V V Eigenvalues -- 1.89380 1.89864 1.94417 1.96128 1.96313 1 1 C 1S -0.00688 0.00069 -0.00368 0.03407 0.00099 2 2S -0.12262 -0.05044 -0.03618 0.51726 0.26602 3 2PX 0.02200 0.00839 -0.01680 0.02765 -0.01684 4 2PY 0.07391 -0.02290 -0.07912 -0.13163 -0.09224 5 2PZ -0.01197 -0.03458 0.09700 -0.04055 0.05921 6 3S 0.37256 -0.19444 0.29619 -1.65260 -0.42549 7 3PX -0.07930 -0.02828 0.11696 -0.03659 0.05239 8 3PY -0.10636 0.38724 -0.24236 -0.20755 0.16712 9 3PZ 0.15728 -0.23010 -0.29337 0.07673 -0.09669 10 4XX 0.01868 -0.15271 0.04383 0.08350 -0.01366 11 4YY 0.14061 -0.01464 -0.08319 -0.40753 0.04800 12 4ZZ -0.14434 0.12019 0.10772 0.26813 -0.00740 13 4XY 0.05835 0.00319 -0.18583 -0.09331 -0.06550 14 4XZ 0.02702 0.17916 -0.06285 0.07103 -0.10272 15 4YZ 0.01867 0.02810 0.23074 0.09976 0.08689 16 2 C 1S 0.00282 0.02386 0.02060 0.00051 -0.00896 17 2S -0.04908 -0.16071 -0.09704 -0.02454 -0.04213 18 2PX -0.04458 -0.03748 -0.00147 0.02432 -0.00013 19 2PY 0.02906 0.10550 0.08808 -0.11233 0.03853 20 2PZ -0.01588 0.00923 0.00750 -0.02554 0.02969 21 3S -0.04119 -0.15499 -0.25143 0.14433 0.21411 22 3PX 0.31804 0.04831 -0.27337 -0.24395 -0.00529 23 3PY -0.04642 -0.28941 -0.12885 0.58850 -0.00582 24 3PZ -0.16322 0.12669 0.10519 0.25041 0.03836 25 4XX -0.01824 -0.18392 -0.13971 0.01126 0.01527 26 4YY -0.02100 0.29137 0.29806 0.02055 0.00661 27 4ZZ 0.04924 -0.09709 -0.13179 -0.05058 -0.02363 28 4XY -0.13281 -0.06364 -0.10157 0.23531 -0.08952 29 4XZ 0.07612 0.17938 -0.04124 -0.11244 -0.11859 30 4YZ -0.00137 0.14294 0.21567 0.17693 -0.00940 31 3 C 1S -0.00280 0.02387 0.02060 -0.00049 -0.00896 32 2S 0.04895 -0.16070 -0.09702 0.02446 -0.04207 33 2PX 0.04456 -0.03750 -0.00141 -0.02433 -0.00015 34 2PY 0.02895 -0.10553 -0.08801 -0.11238 -0.03863 35 2PZ 0.01590 0.00916 0.00749 0.02548 0.02971 36 3S 0.04104 -0.15538 -0.25121 -0.14466 0.21390 37 3PX -0.31801 0.04832 -0.27360 0.24382 -0.00510 38 3PY -0.04616 0.28942 0.12847 0.58868 0.00632 39 3PZ 0.16334 0.12681 0.10538 -0.25031 0.03811 40 4XX 0.01807 -0.18394 -0.13971 -0.01142 0.01526 41 4YY 0.02126 0.29138 0.29815 -0.02035 0.00660 42 4ZZ -0.04933 -0.09707 -0.13189 0.05056 -0.02360 43 4XY -0.13272 0.06370 0.10137 0.23524 0.08973 44 4XZ -0.07592 0.17949 -0.04130 0.11254 -0.11849 45 4YZ -0.00148 -0.14284 -0.21569 0.17685 0.00955 46 4 C 1S 0.00688 0.00068 -0.00365 -0.03408 0.00096 47 2S 0.12260 -0.05064 -0.03572 -0.51742 0.26560 48 2PX -0.02199 0.00839 -0.01678 -0.02762 -0.01686 49 2PY 0.07393 0.02283 0.07920 -0.13161 0.09212 50 2PZ 0.01193 -0.03457 0.09696 0.04060 0.05925 51 3S -0.37278 -0.19388 0.29480 1.65311 -0.42408 52 3PX 0.07926 -0.02831 0.11693 0.03660 0.05238 53 3PY -0.10682 -0.38704 0.24238 -0.20736 -0.16729 54 3PZ -0.15749 -0.23013 -0.29326 -0.07691 -0.09675 55 4XX -0.01886 -0.15275 0.04383 -0.08339 -0.01374 56 4YY -0.14059 -0.01448 -0.08337 0.40741 0.04837 57 4ZZ 0.14443 0.12011 0.10786 -0.26809 -0.00765 58 4XY 0.05833 -0.00322 0.18589 -0.09329 0.06544 59 4XZ -0.02685 0.17919 -0.06279 -0.07098 -0.10279 60 4YZ 0.01864 -0.02820 -0.23076 0.09973 -0.08679 61 5 C 1S 0.00165 -0.00992 0.00565 -0.00069 -0.00325 62 2S -0.05083 -0.28344 -0.13734 -0.03651 -0.01370 63 2PX 0.01320 -0.01651 -0.02077 -0.00793 0.03717 64 2PY 0.06273 -0.08975 -0.09756 -0.19500 -0.05779 65 2PZ 0.03493 0.03362 -0.00280 -0.02768 0.00990 66 3S 0.19920 0.52790 0.04017 0.05990 0.21591 67 3PX -0.09110 -0.09350 0.01441 0.20087 -0.02468 68 3PY -0.13250 0.10917 0.09049 0.47230 0.01648 69 3PZ -0.14801 -0.28805 0.10547 0.43189 -0.00107 70 4XX 0.04513 -0.21388 0.06220 -0.09616 -0.03119 71 4YY -0.00516 0.18716 0.21740 -0.04613 0.08751 72 4ZZ -0.05693 -0.05050 -0.26792 0.16828 -0.06760 73 4XY 0.04523 0.09927 0.00862 -0.04599 -0.10089 74 4XZ 0.04301 0.11127 -0.00053 0.01517 0.01828 75 4YZ 0.05736 0.08703 -0.07428 -0.17603 -0.18024 76 6 C 1S -0.00166 -0.00992 0.00565 0.00070 -0.00325 77 2S 0.05058 -0.28351 -0.13731 0.03644 -0.01364 78 2PX -0.01321 -0.01649 -0.02079 0.00788 0.03718 79 2PY 0.06281 0.08972 0.09766 -0.19497 0.05762 80 2PZ -0.03489 0.03367 -0.00284 0.02765 0.00992 81 3S -0.19867 0.52809 0.04001 -0.06000 0.21577 82 3PX 0.09100 -0.09362 0.01458 -0.20081 -0.02490 83 3PY -0.13262 -0.10904 -0.09077 0.47225 -0.01606 84 3PZ 0.14770 -0.28825 0.10585 -0.43178 -0.00145 85 4XX -0.04535 -0.21382 0.06215 0.09626 -0.03112 86 4YY 0.00531 0.18714 0.21738 0.04624 0.08753 87 4ZZ 0.05693 -0.05055 -0.26784 -0.16846 -0.06772 88 4XY 0.04515 -0.09931 -0.00858 -0.04607 0.10086 89 4XZ -0.04288 0.11132 -0.00057 -0.01523 0.01826 90 4YZ 0.05728 -0.08705 0.07441 -0.17602 0.18010 91 7 H 1S -0.13163 -0.03195 0.14764 0.55431 -0.00170 92 2S 0.04576 -0.15009 0.05673 0.11565 -0.02090 93 8 H 1S 0.07076 0.14628 -0.02361 -0.07538 -0.11042 94 2S 0.11785 0.00949 -0.08297 -0.23746 0.00254 95 9 H 1S -0.07060 0.14631 -0.02367 0.07550 -0.11035 96 2S -0.11786 0.00953 -0.08315 0.23743 0.00275 97 10 H 1S 0.13155 -0.03208 0.14796 -0.55423 -0.00217 98 2S -0.04594 -0.15004 0.05681 -0.11562 -0.02100 99 11 H 1S 0.04351 0.07892 0.02866 -0.20788 -0.13306 100 2S -0.01303 0.02463 -0.03724 -0.00009 0.01459 101 12 H 1S -0.04346 0.07896 0.02856 0.20798 -0.13286 102 2S 0.01306 0.02464 -0.03727 0.00005 0.01460 103 13 C 1S -0.00194 0.00905 -0.00041 -0.01890 -0.00038 104 2S -0.06796 -0.02293 0.08891 -0.27964 0.05714 105 2PX 0.02199 0.09242 -0.06304 0.10905 -0.04393 106 2PY 0.21512 -0.01399 0.01761 -0.00046 -0.13997 107 2PZ -0.00028 0.11526 -0.06971 -0.02112 0.00730 108 3S -0.34013 0.08653 -0.25538 0.78345 0.00367 109 3PX 0.11917 -0.01323 -0.01113 -0.28536 0.02421 110 3PY 0.57932 0.03033 0.00642 0.25617 0.18632 111 3PZ -0.38878 0.08160 -0.28923 0.08712 0.06547 112 4XX -0.01524 0.02765 -0.10355 0.00996 0.03494 113 4YY -0.05897 0.03365 0.07669 0.02808 -0.23763 114 4ZZ 0.08204 -0.03759 -0.01134 0.00528 0.24214 115 4XY -0.24176 0.14046 -0.06235 -0.11353 0.13565 116 4XZ 0.11525 -0.08108 0.17375 -0.03561 0.04649 117 4YZ -0.10706 0.32065 -0.29405 0.03451 0.11931 118 14 C 1S 0.00195 0.00906 -0.00043 0.01891 -0.00036 119 2S 0.06792 -0.02292 0.08851 0.27978 0.05734 120 2PX -0.02192 0.09245 -0.06294 -0.10901 -0.04403 121 2PY 0.21517 0.01381 -0.01759 -0.00059 0.13995 122 2PZ 0.00033 0.11528 -0.06973 0.02109 0.00730 123 3S 0.34025 0.08574 -0.25388 -0.78372 0.00294 124 3PX -0.11925 -0.01337 -0.01118 0.28530 0.02442 125 3PY 0.57924 -0.03099 -0.00631 0.25630 -0.18624 126 3PZ 0.38881 0.08105 -0.28899 -0.08738 0.06531 127 4XX 0.01532 0.02764 -0.10351 -0.01010 0.03495 128 4YY 0.05892 0.03358 0.07674 -0.02782 -0.23767 129 4ZZ -0.08202 -0.03749 -0.01137 -0.00545 0.24215 130 4XY -0.24184 -0.14028 0.06248 -0.11336 -0.13571 131 4XZ -0.11528 -0.08101 0.17373 0.03557 0.04654 132 4YZ -0.10727 -0.32056 0.29399 0.03483 -0.11926 133 15 H 1S -0.30631 0.28888 -0.29188 -0.17533 0.05278 134 2S -0.18574 -0.11159 0.03184 -0.08579 -0.04341 135 16 H 1S 0.30646 0.28861 -0.29200 0.17508 0.05286 136 2S 0.18562 -0.11183 0.03178 0.08584 -0.04338 137 17 H 1S -0.06489 0.23209 0.24537 0.08367 -0.03529 138 2S -0.02735 0.02892 0.01324 -0.05767 -0.00056 139 18 H 1S 0.06512 0.23213 0.24541 -0.08351 -0.03537 140 2S 0.02739 0.02901 0.01322 0.05767 -0.00049 141 19 C 1S 0.00000 -0.00269 0.01002 0.00000 -0.01278 142 2S -0.00001 0.03840 0.06324 0.00000 -0.03934 143 2PX 0.00000 0.02462 0.01168 0.00002 -0.06462 144 2PY 0.09356 -0.00003 0.00002 -0.08859 -0.00005 145 2PZ 0.00001 0.01395 0.01094 -0.00003 0.09069 146 3S 0.00002 -0.16626 -0.44863 -0.00007 0.36493 147 3PX -0.00007 -0.06112 0.28265 0.00023 -0.38026 148 3PY 0.20596 -0.00008 -0.00003 0.06794 0.00008 149 3PZ 0.00003 -0.11057 -0.10877 -0.00048 0.89922 150 4XX 0.00005 0.25390 -0.15193 0.00006 -0.18005 151 4YY -0.00007 -0.26773 0.14214 0.00003 -0.08428 152 4ZZ 0.00001 0.01562 -0.00114 -0.00010 0.29428 153 4XY -0.06667 0.00002 0.00006 -0.18840 -0.00011 154 4XZ 0.00006 0.10414 -0.10430 -0.00017 0.29792 155 4YZ -0.03561 0.00003 -0.00001 -0.06422 -0.00002 156 20 O 1S 0.01319 0.00777 -0.01630 0.01392 0.01129 157 2S -0.01155 0.00666 -0.19194 -0.01394 -0.00654 158 2PX 0.03043 0.01868 0.01152 -0.07725 0.05600 159 2PY 0.18867 0.00381 0.01985 0.12009 0.02889 160 2PZ -0.06690 0.03453 -0.05047 -0.06762 0.19144 161 3S -0.17829 -0.12077 0.70957 -0.23249 -0.20596 162 3PX -0.12940 0.18161 -0.17135 0.19972 0.04805 163 3PY -0.25003 -0.00789 -0.20211 -0.15538 0.02116 164 3PZ 0.13387 0.05655 0.06270 0.13219 -0.42184 165 4XX -0.14412 -0.04571 -0.00569 -0.04863 0.08458 166 4YY 0.43054 0.00320 -0.05039 0.20198 -0.01638 167 4ZZ -0.21880 0.07884 -0.07597 -0.09317 -0.04072 168 4XY 0.32678 0.04773 0.00950 0.02959 -0.05414 169 4XZ -0.18699 -0.00876 -0.01109 -0.04237 -0.07497 170 4YZ 0.00796 0.00924 -0.06384 -0.00120 0.37978 171 21 O 1S -0.01319 0.00777 -0.01629 -0.01394 0.01128 172 2S 0.01156 0.00657 -0.19183 0.01398 -0.00652 173 2PX -0.03041 0.01869 0.01146 0.07719 0.05609 174 2PY 0.18865 -0.00397 -0.01991 0.12014 -0.02877 175 2PZ 0.06696 0.03448 -0.05051 0.06738 0.19150 176 3S 0.17816 -0.12059 0.70900 0.23283 -0.20573 177 3PX 0.12950 0.18144 -0.17113 -0.19989 0.04785 178 3PY -0.25003 0.00816 0.20212 -0.15535 -0.02128 179 3PZ -0.13392 0.05660 0.06282 -0.13175 -0.42193 180 4XX 0.14412 -0.04586 -0.00567 0.04855 0.08462 181 4YY -0.43054 0.00353 -0.05021 -0.20195 -0.01655 182 4ZZ 0.21882 0.07868 -0.07605 0.09318 -0.04064 183 4XY 0.32677 -0.04800 -0.00953 0.02951 0.05409 184 4XZ 0.18698 -0.00892 -0.01109 0.04237 -0.07497 185 4YZ 0.00792 -0.00924 0.06384 -0.00081 -0.37980 186 22 H 1S 0.00002 -0.06169 0.01091 -0.00022 0.37928 187 2S 0.00003 0.03693 -0.07692 -0.00014 0.20252 188 23 H 1S -0.00004 -0.00888 0.10225 0.00024 -0.54670 189 2S 0.00000 0.08897 0.07123 0.00013 -0.25233 141 142 143 144 145 V V V V V Eigenvalues -- 1.98886 2.01313 2.01545 2.02324 2.05924 1 1 C 1S 0.00061 0.01473 -0.00633 0.00003 0.00460 2 2S 0.18447 0.45765 0.19351 -0.51531 0.22304 3 2PX -0.04819 0.06382 -0.13146 -0.00129 0.08235 4 2PY -0.06256 -0.08324 -0.04453 0.17164 -0.04165 5 2PZ -0.07029 0.05231 -0.12466 -0.05522 0.09121 6 3S -0.44616 -1.01819 -0.65537 0.77640 -0.39547 7 3PX 0.18176 -0.21354 0.51786 0.00007 -0.05732 8 3PY 0.10499 0.38783 0.61791 -0.63673 0.20584 9 3PZ -0.04639 0.00705 0.13085 0.17960 -0.02610 10 4XX -0.04963 0.01194 -0.16391 0.04145 -0.02386 11 4YY -0.07478 0.08619 0.13785 -0.07822 0.10070 12 4ZZ 0.09551 -0.10924 0.00848 0.04621 -0.08260 13 4XY -0.17706 0.05901 -0.26647 -0.04110 -0.03989 14 4XZ -0.08094 0.05942 -0.16279 0.13494 0.05213 15 4YZ -0.01986 0.03164 -0.12951 -0.06077 0.09206 16 2 C 1S 0.00109 0.00143 -0.01904 0.01317 -0.00754 17 2S 0.28231 -0.11400 0.29336 -0.03624 -0.18227 18 2PX 0.10851 0.05561 0.18742 -0.06105 -0.01909 19 2PY -0.01493 0.06357 0.02675 -0.03857 0.05950 20 2PZ 0.04209 -0.01776 0.10359 -0.02963 -0.00690 21 3S -0.41116 0.30513 0.33024 -0.27633 0.28777 22 3PX -0.47156 0.10178 -0.56356 -0.00298 0.15043 23 3PY 0.23148 -0.07739 -0.01838 0.06389 -0.08667 24 3PZ 0.19391 0.08514 0.35632 -0.03678 0.13949 25 4XX -0.00109 -0.11592 0.02625 0.07259 0.02111 26 4YY 0.04599 0.12612 0.08947 0.02586 0.04511 27 4ZZ -0.07363 -0.01287 -0.14663 -0.06931 -0.07486 28 4XY 0.10748 0.04980 0.12038 0.09307 0.00892 29 4XZ -0.13503 0.10846 -0.22192 0.12174 0.09105 30 4YZ -0.04295 -0.09997 -0.22055 0.13421 0.02460 31 3 C 1S -0.00109 0.00140 0.01905 0.01317 -0.00752 32 2S -0.28230 -0.11343 -0.29347 -0.03632 -0.18223 33 2PX -0.10851 0.05594 -0.18731 -0.06106 -0.01913 34 2PY -0.01493 -0.06359 0.02667 0.03858 -0.05951 35 2PZ -0.04210 -0.01761 -0.10362 -0.02963 -0.00693 36 3S 0.41108 0.30531 -0.32990 -0.27602 0.28712 37 3PX 0.47155 0.10061 0.56372 -0.00287 0.15043 38 3PY 0.23155 0.07714 -0.01819 -0.06380 0.08653 39 3PZ -0.19390 0.08583 -0.35625 -0.03675 0.13933 40 4XX 0.00106 -0.11589 -0.02653 0.07260 0.02108 41 4YY -0.04595 0.12623 -0.08920 0.02588 0.04506 42 4ZZ 0.07364 -0.01306 0.14663 -0.06934 -0.07478 43 4XY 0.10745 -0.05005 0.12023 -0.09309 -0.00884 44 4XZ 0.13499 0.10803 0.22205 0.12179 0.09106 45 4YZ -0.04295 0.10032 -0.22040 -0.13418 -0.02466 46 4 C 1S -0.00061 0.01473 0.00636 0.00004 0.00459 47 2S -0.18445 0.45806 -0.19279 -0.51523 0.22282 48 2PX 0.04819 0.06358 0.13156 -0.00125 0.08233 49 2PY -0.06253 0.08336 -0.04439 -0.17165 0.04166 50 2PZ 0.07033 0.05211 0.12475 -0.05522 0.09125 51 3S 0.44624 -1.01954 0.65377 0.77612 -0.39462 52 3PX -0.18177 -0.21266 -0.51826 -0.00005 -0.05730 53 3PY 0.10500 -0.38869 0.61736 0.63666 -0.20549 54 3PZ 0.04629 0.00715 -0.13086 0.17970 -0.02622 55 4XX 0.04966 0.01174 0.16394 0.04140 -0.02373 56 4YY 0.07477 0.08627 -0.13772 -0.07817 0.10061 57 4ZZ -0.09551 -0.10915 -0.00864 0.04621 -0.08260 58 4XY -0.17706 -0.05849 -0.26657 0.04103 0.03989 59 4XZ 0.08090 0.05911 0.16286 0.13500 0.05207 60 4YZ -0.01987 -0.03151 -0.12958 0.06082 -0.09217 61 5 C 1S 0.00521 -0.00913 0.01019 0.01049 0.00450 62 2S 0.16798 -0.05632 0.45314 0.05747 0.13633 63 2PX -0.02963 -0.00736 -0.03151 -0.05740 -0.02363 64 2PY -0.01968 -0.04937 0.08752 0.13764 0.01498 65 2PZ -0.06786 0.00329 -0.12949 -0.01370 -0.02532 66 3S -0.57475 0.51256 -1.60994 -0.50051 0.02092 67 3PX 0.16709 0.06223 0.23841 0.05952 0.04211 68 3PY -0.11704 -0.02284 -0.72171 -0.12773 -0.02161 69 3PZ 0.43394 -0.10713 0.72365 0.11153 0.06458 70 4XX -0.01750 -0.04494 0.01129 0.14843 0.13730 71 4YY 0.03049 0.03380 0.09962 -0.15875 -0.07011 72 4ZZ 0.00101 0.00294 -0.12514 0.04461 -0.03682 73 4XY -0.07739 -0.07101 -0.07103 0.17785 -0.00422 74 4XZ -0.00844 0.01083 -0.02999 -0.10596 0.00943 75 4YZ -0.00852 -0.22040 0.09710 0.31593 -0.15624 76 6 C 1S -0.00521 -0.00911 -0.01021 0.01048 0.00450 77 2S -0.16800 -0.05562 -0.45330 0.05748 0.13612 78 2PX 0.02964 -0.00740 0.03150 -0.05740 -0.02363 79 2PY -0.01967 0.04930 0.08762 -0.13765 -0.01494 80 2PZ 0.06787 0.00311 0.12952 -0.01372 -0.02525 81 3S 0.57480 0.51003 1.61088 -0.50054 0.02172 82 3PX -0.16709 0.06264 -0.23832 0.05946 0.04206 83 3PY -0.11700 0.02383 -0.72161 0.12765 0.02144 84 3PZ -0.43390 -0.10583 -0.72387 0.11149 0.06429 85 4XX 0.01750 -0.04496 -0.01143 0.14845 0.13728 86 4YY -0.03043 0.03390 -0.09950 -0.15870 -0.07018 87 4ZZ -0.00106 0.00283 0.12513 0.04453 -0.03674 88 4XY -0.07736 0.07116 -0.07090 -0.17786 0.00424 89 4XZ 0.00846 0.01086 0.03005 -0.10602 0.00952 90 4YZ -0.00846 0.22029 0.09744 -0.31595 0.15624 91 7 H 1S 0.10083 -0.03005 -0.15743 0.11901 -0.04993 92 2S -0.03320 -0.01626 -0.14291 0.11893 -0.03546 93 8 H 1S -0.07550 0.12399 -0.18209 0.04256 0.00640 94 2S -0.14406 -0.06757 -0.17565 0.03260 0.00138 95 9 H 1S 0.07550 0.12365 0.18234 0.04257 0.00644 96 2S 0.14408 -0.06794 0.17555 0.03261 0.00146 97 10 H 1S -0.10082 -0.03012 0.15743 0.11897 -0.04986 98 2S 0.03320 -0.01646 0.14289 0.11897 -0.03546 99 11 H 1S -0.04982 -0.17157 0.03554 0.27145 -0.08789 100 2S -0.11059 -0.01389 -0.22753 -0.09423 0.00325 101 12 H 1S 0.04977 -0.17160 -0.03584 0.27150 -0.08797 102 2S 0.11058 -0.01424 0.22750 -0.09420 0.00331 103 13 C 1S 0.00012 -0.00261 -0.00344 0.00581 0.00036 104 2S -0.11776 0.10972 0.20826 0.31585 0.13541 105 2PX -0.05788 0.21833 0.00470 0.01550 -0.01605 106 2PY 0.07314 0.00661 -0.01020 -0.11370 -0.21801 107 2PZ -0.01386 0.05409 0.08244 0.00503 -0.01433 108 3S -0.26940 0.47989 -0.85963 -0.16433 0.05323 109 3PX -0.32159 -0.42443 -0.55351 -0.05273 0.10778 110 3PY 0.12645 0.40066 0.39978 0.35807 0.23024 111 3PZ -0.56304 -0.14167 -0.93335 -0.26831 0.14244 112 4XX 0.09354 -0.12262 -0.06522 -0.10405 0.35835 113 4YY -0.08765 0.03027 0.03730 -0.12162 -0.43308 114 4ZZ -0.06310 0.13834 -0.03945 0.21569 0.13674 115 4XY -0.06788 -0.09592 -0.02845 -0.01418 0.02733 116 4XZ 0.14715 -0.36600 0.15789 0.07760 0.04078 117 4YZ -0.03969 -0.18855 0.08389 -0.14981 0.06901 118 14 C 1S -0.00012 -0.00262 0.00343 0.00580 0.00038 119 2S 0.11780 0.11014 -0.20803 0.31562 0.13572 120 2PX 0.05786 0.21836 -0.00432 0.01554 -0.01609 121 2PY 0.07314 -0.00658 -0.01022 0.11372 0.21800 122 2PZ 0.01385 0.05427 -0.08235 0.00499 -0.01431 123 3S 0.26928 0.47811 0.86047 -0.16324 0.05190 124 3PX 0.32164 -0.42562 0.55276 -0.05253 0.10774 125 3PY 0.12648 -0.40160 0.39903 -0.35779 -0.23065 126 3PZ 0.56306 -0.14369 0.93303 -0.26795 0.14208 127 4XX -0.09354 -0.12277 0.06496 -0.10404 0.35829 128 4YY 0.08765 0.03037 -0.03718 -0.12159 -0.43309 129 4ZZ 0.06309 0.13825 0.03966 0.21567 0.13678 130 4XY -0.06789 0.09598 -0.02826 0.01424 -0.02740 131 4XZ -0.14714 -0.36568 -0.15850 0.07759 0.04082 132 4YZ -0.03973 0.18838 0.08425 0.14978 -0.06894 133 15 H 1S -0.15497 -0.26004 -0.15231 -0.24578 0.08956 134 2S -0.16002 -0.21203 -0.30061 -0.08101 -0.01845 135 16 H 1S 0.15499 -0.26042 0.15179 -0.24579 0.08954 136 2S 0.16005 -0.21266 0.30021 -0.08095 -0.01850 137 17 H 1S 0.07764 -0.02714 0.01515 0.12869 0.04162 138 2S 0.10544 -0.02570 0.16146 -0.00530 0.01922 139 18 H 1S -0.07766 -0.02707 -0.01524 0.12868 0.04162 140 2S -0.10544 -0.02545 -0.16151 -0.00530 0.01920 141 19 C 1S 0.00000 -0.03848 -0.00003 -0.03332 -0.02134 142 2S 0.00001 -0.27290 -0.00023 -0.17186 0.06541 143 2PX 0.00001 -0.05863 -0.00005 -0.05626 -0.11814 144 2PY 0.28702 0.00019 -0.18101 0.00001 0.00001 145 2PZ 0.00000 0.04160 0.00005 0.00948 -0.13653 146 3S -0.00009 1.26673 0.00106 1.06454 0.80294 147 3PX -0.00001 -0.21509 -0.00017 -0.16366 0.28801 148 3PY -0.17171 -0.00010 0.08599 0.00002 -0.00004 149 3PZ 0.00005 -0.43116 -0.00038 0.27524 -0.56966 150 4XX 0.00000 0.11738 0.00008 -0.10968 0.06198 151 4YY 0.00002 -0.22067 -0.00021 -0.20005 0.03678 152 4ZZ -0.00002 0.10245 0.00012 0.36435 -0.07726 153 4XY 0.59530 0.00031 -0.32199 0.00004 -0.00003 154 4XZ 0.00001 0.01898 0.00004 -0.07412 -0.43824 155 4YZ 0.23807 0.00018 -0.14659 0.00000 0.00005 156 20 O 1S -0.02357 -0.00460 -0.00011 -0.00234 0.02093 157 2S 0.04078 0.49094 -0.33140 0.22874 0.15468 158 2PX 0.22157 -0.13685 -0.07832 0.06105 0.18408 159 2PY -0.16820 -0.09266 0.17419 -0.04730 -0.01819 160 2PZ 0.10056 -0.13850 0.00927 0.03992 0.00375 161 3S 0.44200 -0.92357 0.90039 -0.41765 -0.64864 162 3PX -0.39416 0.09924 -0.04966 -0.16871 -0.32939 163 3PY 0.06754 0.19236 -0.29979 0.08252 0.22364 164 3PZ -0.17567 0.18663 -0.09253 -0.13945 0.14575 165 4XX -0.02033 0.00896 -0.06578 0.02145 -0.03539 166 4YY -0.08978 0.17747 0.00849 0.08570 0.05414 167 4ZZ 0.07280 -0.00080 -0.09459 -0.03891 0.08682 168 4XY 0.25571 0.04670 -0.05289 0.07977 0.16900 169 4XZ -0.08365 -0.17506 0.03975 -0.09836 0.10852 170 4YZ 0.06881 0.01668 -0.04334 0.16718 -0.14112 171 21 O 1S 0.02357 -0.00460 0.00009 -0.00233 0.02093 172 2S -0.04086 0.49024 0.33224 0.22884 0.15454 173 2PX -0.22157 -0.13698 0.07808 0.06101 0.18411 174 2PY -0.16822 0.09231 0.17436 0.04728 0.01817 175 2PZ -0.10053 -0.13851 -0.00953 0.03990 0.00373 176 3S -0.44183 -0.92166 -0.90189 -0.41811 -0.64818 177 3PX 0.39417 0.09909 0.04985 -0.16852 -0.32958 178 3PY 0.06759 -0.19172 -0.30006 -0.08257 -0.22352 179 3PZ 0.17562 0.18651 0.09290 -0.13936 0.14576 180 4XX 0.02035 0.00885 0.06580 0.02149 -0.03542 181 4YY 0.08976 0.17750 -0.00818 0.08574 0.05413 182 4ZZ -0.07283 -0.00103 0.09457 -0.03894 0.08681 183 4XY 0.25574 -0.04661 -0.05297 -0.07974 -0.16902 184 4XZ 0.08363 -0.17502 -0.04008 -0.09834 0.10849 185 4YZ 0.06877 -0.01656 -0.04338 -0.16721 0.14117 186 22 H 1S 0.00005 -0.22473 -0.00018 -0.12300 -0.51859 187 2S 0.00002 -0.19380 -0.00018 0.00332 -0.20161 188 23 H 1S 0.00000 -0.14129 -0.00014 -0.42746 0.21712 189 2S 0.00000 0.04169 0.00005 -0.14303 0.01802 146 147 148 149 150 V V V V V Eigenvalues -- 2.07781 2.09881 2.11356 2.18126 2.18375 1 1 C 1S -0.01121 -0.02603 0.00401 0.00985 -0.00956 2 2S -0.18334 -0.37190 -0.02296 0.02697 -0.20610 3 2PX 0.08807 -0.08538 0.05794 0.05896 -0.05220 4 2PY -0.02342 -0.05580 0.03383 0.01833 0.04108 5 2PZ 0.17752 0.06333 0.09844 0.07614 -0.08079 6 3S 0.92192 1.45728 -0.02972 -0.20825 0.36727 7 3PX -0.21543 0.33212 0.21368 -0.09917 0.12273 8 3PY -0.52837 -0.37064 0.22142 0.00013 -0.18643 9 3PZ 0.11615 -0.31031 -0.10718 -0.15520 0.08780 10 4XX 0.35911 0.22509 -0.07083 0.01212 -0.09764 11 4YY -0.18760 -0.14116 0.13505 -0.02309 0.01673 12 4ZZ -0.09868 -0.00955 -0.08621 0.01802 0.09490 13 4XY 0.17903 -0.11062 -0.08070 0.05738 -0.13036 14 4XZ 0.04880 -0.24322 0.06873 -0.04753 -0.00457 15 4YZ -0.06557 0.28375 0.07444 0.05164 0.06157 16 2 C 1S 0.02149 0.01303 -0.00923 -0.01409 0.00379 17 2S -0.34272 0.04288 -0.06431 -0.29362 0.12574 18 2PX -0.08348 -0.04460 0.00267 -0.05943 0.01198 19 2PY 0.08862 0.04310 0.01191 0.01025 -0.03247 20 2PZ -0.11463 -0.02508 0.03431 -0.01127 0.00197 21 3S -0.23112 -0.72740 0.22057 0.72388 -0.16195 22 3PX 0.28097 -0.20095 -0.15597 0.30228 -0.01899 23 3PY -0.19525 0.09831 -0.03558 -0.25805 0.08990 24 3PZ -0.14601 -0.12892 0.42382 0.00492 -0.19034 25 4XX -0.08169 -0.03368 0.28324 0.01387 -0.23831 26 4YY 0.25283 -0.07669 -0.02923 -0.03491 -0.02207 27 4ZZ -0.09758 0.12703 -0.28117 0.05381 0.25422 28 4XY 0.27459 -0.19863 -0.16380 -0.08698 0.06600 29 4XZ 0.16663 -0.11196 0.19488 0.05876 -0.09783 30 4YZ -0.15363 0.08849 0.29411 0.08350 -0.05532 31 3 C 1S 0.02149 -0.01304 -0.00923 0.01408 0.00382 32 2S -0.34273 -0.04293 -0.06431 0.29339 0.12629 33 2PX -0.08347 0.04465 0.00267 0.05941 0.01206 34 2PY -0.08859 0.04306 -0.01193 0.01019 0.03250 35 2PZ -0.11464 0.02511 0.03432 0.01128 0.00197 36 3S -0.23104 0.72785 0.22058 -0.72352 -0.16358 37 3PX 0.28110 0.20107 -0.15601 -0.30221 -0.01949 38 3PY 0.19519 0.09831 0.03557 -0.25794 -0.09039 39 3PZ -0.14599 0.12906 0.42372 -0.00466 -0.19037 40 4XX -0.08166 0.03366 0.28319 -0.01347 -0.23830 41 4YY 0.25278 0.07662 -0.02916 0.03494 -0.02203 42 4ZZ -0.09756 -0.12697 -0.28117 -0.05422 0.25411 43 4XY -0.27470 -0.19863 0.16386 -0.08688 -0.06619 44 4XZ 0.16658 0.11199 0.19499 -0.05859 -0.09794 45 4YZ 0.15368 0.08857 -0.29409 0.08342 0.05543 46 4 C 1S -0.01120 0.02605 0.00401 -0.00983 -0.00959 47 2S -0.18320 0.37234 -0.02290 -0.02662 -0.20635 48 2PX 0.08809 0.08542 0.05796 -0.05888 -0.05230 49 2PY 0.02342 -0.05575 -0.03383 0.01839 -0.04108 50 2PZ 0.17749 -0.06333 0.09845 -0.07602 -0.08092 51 3S 0.92149 -1.45846 -0.02987 0.20747 0.36821 52 3PX -0.21554 -0.33228 0.21360 0.09893 0.12287 53 3PY 0.52837 -0.37119 -0.22155 -0.00015 0.18676 54 3PZ 0.11631 0.31028 -0.10728 0.15512 0.08814 55 4XX 0.35911 -0.22522 -0.07084 -0.01195 -0.09763 56 4YY -0.18768 0.14125 0.13512 0.02306 0.01675 57 4ZZ -0.09863 0.00956 -0.08624 -0.01818 0.09488 58 4XY -0.17907 -0.11068 0.08066 0.05716 0.13044 59 4XZ 0.04886 0.24320 0.06875 0.04752 -0.00448 60 4YZ 0.06565 0.28373 -0.07445 0.05175 -0.06145 61 5 C 1S 0.02663 -0.00197 0.00623 -0.01260 -0.00524 62 2S 0.33975 -0.27227 0.33491 -0.21399 -0.22717 63 2PX -0.00512 0.02688 -0.01679 0.00063 -0.01294 64 2PY 0.08341 -0.04649 0.14022 -0.00327 -0.03796 65 2PZ -0.04522 0.14359 -0.03911 0.06360 0.04014 66 3S -0.86969 0.87667 -0.15102 0.61093 -0.04139 67 3PX 0.17074 -0.03719 -0.03069 -0.03772 -0.03197 68 3PY -0.02490 0.07563 -0.18907 0.36627 0.16374 69 3PZ 0.54216 -0.35461 0.12241 -0.18077 -0.16602 70 4XX 0.23706 -0.08417 0.23591 -0.01533 -0.00661 71 4YY -0.02880 -0.10287 -0.29342 -0.02165 0.03569 72 4ZZ -0.17619 0.13774 0.10155 0.02598 -0.01705 73 4XY 0.00479 -0.06104 0.03387 -0.08885 0.07657 74 4XZ -0.20491 0.23164 0.11740 0.01918 -0.08769 75 4YZ -0.11668 0.04094 -0.09910 0.01408 0.15291 76 6 C 1S 0.02663 0.00196 0.00623 0.01261 -0.00522 77 2S 0.33976 0.27226 0.33488 0.21435 -0.22682 78 2PX -0.00513 -0.02687 -0.01679 -0.00062 -0.01295 79 2PY -0.08339 -0.04644 -0.14022 -0.00333 0.03795 80 2PZ -0.04527 -0.14361 -0.03909 -0.06368 0.04002 81 3S -0.86966 -0.87616 -0.15119 -0.61080 -0.04203 82 3PX 0.17074 0.03717 -0.03068 0.03781 -0.03200 83 3PY 0.02475 0.07564 0.18906 0.36655 -0.16316 84 3PZ 0.54223 0.35442 0.12245 0.18105 -0.16592 85 4XX 0.23709 0.08407 0.23589 0.01532 -0.00652 86 4YY -0.02879 0.10286 -0.29345 0.02158 0.03574 87 4ZZ -0.17620 -0.13765 0.10158 -0.02593 -0.01715 88 4XY -0.00479 -0.06094 -0.03388 -0.08872 -0.07670 89 4XZ -0.20493 -0.23157 0.11737 -0.01907 -0.08772 90 4YZ 0.11674 0.04108 0.09906 0.01432 -0.15289 91 7 H 1S 0.11448 0.05359 -0.14764 0.02684 0.01511 92 2S 0.15979 -0.08833 -0.08744 0.03796 0.01531 93 8 H 1S 0.31301 -0.06341 -0.25208 -0.03108 0.12822 94 2S 0.07918 0.07993 -0.08667 0.07609 0.01747 95 9 H 1S 0.31303 0.06341 -0.25207 0.03087 0.12833 96 2S 0.07918 -0.07997 -0.08665 -0.07612 0.01735 97 10 H 1S 0.11457 -0.05366 -0.14769 -0.02684 0.01509 98 2S 0.15983 0.08827 -0.08746 -0.03796 0.01531 99 11 H 1S 0.05683 -0.15358 -0.10697 -0.02134 0.17804 100 2S -0.12344 0.05407 -0.00381 0.06342 0.03095 101 12 H 1S 0.05683 0.15342 -0.10695 0.02105 0.17809 102 2S -0.12343 -0.05402 -0.00381 -0.06350 0.03088 103 13 C 1S 0.00577 0.02893 0.00777 -0.02876 0.02943 104 2S 0.00924 0.76539 -0.02325 -0.46176 0.64025 105 2PX -0.09151 -0.11845 0.03408 -0.15831 0.04703 106 2PY 0.00965 0.02285 0.03318 -0.03105 -0.21277 107 2PZ -0.02818 0.09459 -0.00278 -0.19481 0.08582 108 3S -0.24950 -2.89418 -0.16453 1.89752 -0.66672 109 3PX 0.25283 -0.01974 -0.13978 0.99636 -0.25616 110 3PY -0.14608 0.70077 -0.10227 -1.06169 0.44598 111 3PZ 0.13787 -1.03922 -0.05172 1.16739 -0.54378 112 4XX 0.00962 -0.16339 0.00829 0.06198 0.16234 113 4YY 0.01751 -0.00212 0.04621 -0.00307 -0.24325 114 4ZZ -0.03170 0.03688 -0.02880 -0.09719 0.08464 115 4XY 0.06297 0.14630 0.05347 -0.18462 0.08384 116 4XZ 0.01774 0.17508 -0.13923 0.41990 -0.14853 117 4YZ 0.10724 -0.08397 -0.01973 0.15753 -0.10879 118 14 C 1S 0.00576 -0.02894 0.00777 0.02870 0.02948 119 2S 0.00904 -0.76545 -0.02332 0.46068 0.64105 120 2PX -0.09148 0.11852 0.03410 0.15825 0.04729 121 2PY -0.00966 0.02294 -0.03318 -0.03140 0.21272 122 2PZ -0.02820 -0.09457 -0.00278 0.19466 0.08613 123 3S -0.24886 2.89471 -0.16417 -1.89632 -0.67015 124 3PX 0.25278 0.01959 -0.13975 -0.99597 -0.25778 125 3PY 0.14621 0.70054 0.10240 -1.06102 -0.44788 126 3PZ 0.13815 1.03932 -0.05155 -1.16646 -0.54593 127 4XX 0.00967 0.16360 0.00829 -0.06229 0.16225 128 4YY 0.01749 0.00192 0.04621 0.00349 -0.24323 129 4ZZ -0.03170 -0.03684 -0.02879 0.09706 0.08477 130 4XY -0.06294 0.14635 -0.05346 -0.18450 -0.08418 131 4XZ 0.01771 -0.17521 -0.13930 -0.41963 -0.14916 132 4YZ -0.10727 -0.08403 0.01974 0.15741 0.10908 133 15 H 1S 0.16208 -0.01988 0.03465 0.15637 -0.06284 134 2S 0.11908 -0.14081 0.01710 0.49102 -0.22357 135 16 H 1S 0.16207 0.01991 0.03467 -0.15636 -0.06314 136 2S 0.11913 0.14068 0.01713 -0.49063 -0.22444 137 17 H 1S -0.03985 -0.01028 0.38515 -0.04796 -0.18763 138 2S -0.01012 0.01249 0.04940 -0.05448 -0.01495 139 18 H 1S -0.03986 0.01023 0.38514 0.04826 -0.18751 140 2S -0.01016 -0.01249 0.04936 0.05448 -0.01482 141 19 C 1S 0.01864 -0.00001 0.00407 0.00002 -0.03079 142 2S 0.03152 -0.00001 -0.22078 0.00036 -0.43038 143 2PX 0.05174 -0.00003 0.08212 -0.00001 -0.00012 144 2PY -0.00001 -0.03416 -0.00001 -0.05469 -0.00004 145 2PZ 0.01722 -0.00002 0.03870 0.00000 0.00803 146 3S -0.51354 0.00028 0.03368 -0.00088 1.07737 147 3PX -0.07713 0.00004 -0.42120 0.00056 -0.65767 148 3PY 0.00002 0.09431 0.00002 -0.02359 -0.00004 149 3PZ 0.25651 -0.00023 0.06380 0.00038 -0.43047 150 4XX -0.00241 0.00005 0.11618 -0.00033 0.36747 151 4YY 0.11649 -0.00003 0.18307 -0.00021 0.27670 152 4ZZ -0.11490 -0.00002 -0.30127 0.00054 -0.64634 153 4XY -0.00001 0.02028 -0.00002 -0.21571 -0.00019 154 4XZ 0.14181 -0.00010 0.25578 -0.00017 0.20994 155 4YZ -0.00003 -0.23779 -0.00004 0.44915 0.00038 156 20 O 1S 0.00551 -0.00816 0.00314 0.02036 0.01571 157 2S -0.23097 -0.33226 -0.12520 -0.13910 -0.13044 158 2PX 0.02423 0.08189 -0.09783 0.11835 -0.04688 159 2PY 0.04983 0.03858 0.07313 0.09830 0.11786 160 2PZ 0.01668 -0.01074 -0.01537 0.13594 -0.04548 161 3S 0.32542 1.10234 0.16914 -0.60056 0.03589 162 3PX 0.00390 -0.45935 0.07996 0.11500 -0.23711 163 3PY -0.07779 -0.17818 -0.05962 0.03162 -0.03142 164 3PZ -0.03365 -0.04649 -0.07425 -0.14760 -0.00031 165 4XX 0.09911 -0.04733 0.09344 0.18045 0.18974 166 4YY -0.07657 -0.12082 -0.02462 -0.04085 -0.01814 167 4ZZ -0.07080 0.02970 -0.08813 -0.13073 -0.15101 168 4XY -0.06339 0.01716 -0.07984 -0.13631 0.01720 169 4XZ -0.01964 -0.05392 -0.03813 0.16313 -0.15419 170 4YZ 0.03494 -0.11023 0.03170 0.27248 0.04343 171 21 O 1S 0.00552 0.00817 0.00314 -0.02039 0.01568 172 2S -0.23090 0.33250 -0.12512 0.13935 -0.13025 173 2PX 0.02423 -0.08188 -0.09784 -0.11827 -0.04705 174 2PY -0.04981 0.03861 -0.07310 0.09849 -0.11771 175 2PZ 0.01669 0.01070 -0.01538 -0.13587 -0.04571 176 3S 0.32518 -1.10299 0.16896 0.60045 0.03699 177 3PX 0.00398 0.45934 0.08000 -0.11459 -0.23738 178 3PY 0.07775 -0.17833 0.05955 0.03158 0.03151 179 3PZ -0.03366 0.04666 -0.07423 0.14761 -0.00003 180 4XX 0.09911 0.04728 0.09344 -0.18078 0.18945 181 4YY -0.07654 0.12089 -0.02462 0.04092 -0.01807 182 4ZZ -0.07078 -0.02962 -0.08811 0.13095 -0.15082 183 4XY 0.06338 0.01710 0.07983 -0.13629 -0.01748 184 4XZ -0.01964 0.05395 -0.03816 -0.16287 -0.15445 185 4YZ -0.03497 -0.11017 -0.03172 0.27255 -0.04293 186 22 H 1S 0.22732 -0.00014 0.24595 -0.00005 0.05400 187 2S 0.11546 -0.00007 0.09602 0.00005 -0.06349 188 23 H 1S 0.04590 0.00007 0.11313 -0.00029 0.31254 189 2S -0.04619 0.00003 -0.02950 0.00001 -0.02117 151 152 153 154 155 V V V V V Eigenvalues -- 2.23783 2.26189 2.27819 2.27962 2.31628 1 1 C 1S 0.00553 0.00535 0.00966 -0.03399 -0.00911 2 2S 0.41097 0.13878 -0.07467 -0.39093 -0.43265 3 2PX -0.01152 -0.03071 0.00418 -0.00371 -0.00152 4 2PY -0.10836 0.00058 0.03920 0.01199 0.07783 5 2PZ -0.01849 -0.06477 -0.00218 0.10892 0.08118 6 3S -1.17918 -0.46769 -0.08663 2.70798 1.25901 7 3PX 0.48232 -0.32890 0.09317 -0.41720 0.13434 8 3PY 0.98316 -0.22480 -0.01295 -1.54185 -0.74939 9 3PZ -0.20228 0.05048 -0.01248 0.05330 -0.20897 10 4XX -0.17401 0.21915 0.03523 0.36120 0.08240 11 4YY 0.23215 -0.31147 0.10572 -0.07242 -0.01466 12 4ZZ -0.10870 0.07237 -0.10159 -0.20772 0.01085 13 4XY -0.24413 0.18388 -0.12551 0.10245 -0.24270 14 4XZ 0.04077 -0.04983 0.06671 0.00030 0.11271 15 4YZ 0.18050 -0.17602 0.04784 -0.05669 -0.06946 16 2 C 1S -0.02872 0.01045 -0.00129 0.03967 -0.00489 17 2S -0.20224 0.03195 -0.03637 0.26145 0.17712 18 2PX 0.04024 -0.03762 0.00655 -0.06890 -0.02006 19 2PY 0.01782 -0.02676 0.00384 0.02154 -0.08027 20 2PZ 0.05582 0.02808 -0.00775 -0.06292 -0.00306 21 3S 1.56363 -0.13252 0.09765 -2.23748 -0.71310 22 3PX -0.03496 -0.09359 0.07342 -0.37525 -0.17337 23 3PY -0.42467 0.03976 0.02246 0.42918 -0.10847 24 3PZ 0.23610 -0.12562 0.01224 -0.53004 0.13372 25 4XX -0.11319 0.39878 -0.11502 0.26696 -0.01934 26 4YY 0.04729 0.01876 -0.00740 -0.08581 0.17110 27 4ZZ 0.08152 -0.38794 0.13449 -0.18303 -0.23222 28 4XY -0.19808 -0.12536 0.07611 0.24132 -0.15639 29 4XZ -0.18563 -0.08541 0.06204 -0.08939 0.19380 30 4YZ 0.20764 0.03069 -0.02780 -0.28767 0.10441 31 3 C 1S 0.02872 0.01044 -0.00121 -0.03967 0.00486 32 2S 0.20223 0.03186 -0.03589 -0.26150 -0.17684 33 2PX -0.04025 -0.03760 0.00639 0.06890 0.02008 34 2PY 0.01781 0.02674 -0.00390 0.02155 -0.08010 35 2PZ -0.05579 0.02809 -0.00788 0.06288 0.00309 36 3S -1.56359 -0.13197 0.09317 2.23759 0.71338 37 3PX 0.03494 -0.09365 0.07269 0.37535 0.17376 38 3PY -0.42464 -0.03968 -0.02332 0.42910 -0.10855 39 3PZ -0.23610 -0.12559 0.01114 0.53011 -0.13382 40 4XX 0.11331 0.39872 -0.11443 -0.26724 0.01982 41 4YY -0.04733 0.01877 -0.00762 0.08584 -0.17166 42 4ZZ -0.08160 -0.38787 0.13413 0.18331 0.23217 43 4XY -0.19804 0.12541 -0.07661 0.24112 -0.15639 44 4XZ 0.18560 -0.08541 0.06181 0.08952 -0.19379 45 4YZ 0.20756 -0.03068 0.02836 -0.28755 0.10470 46 4 C 1S -0.00553 0.00536 0.00959 0.03401 0.00913 47 2S -0.41095 0.13896 -0.07549 0.39072 0.43279 48 2PX 0.01151 -0.03072 0.00417 0.00371 0.00153 49 2PY -0.10837 -0.00054 -0.03923 0.01193 0.07790 50 2PZ 0.01848 -0.06480 -0.00195 -0.10891 -0.08130 51 3S 1.17909 -0.46828 -0.08106 -2.70796 -1.26010 52 3PX -0.48234 -0.32881 0.09231 0.41743 -0.13391 53 3PY 0.98313 0.22441 0.01611 -1.54178 -0.74999 54 3PZ 0.20234 0.05044 -0.01235 -0.05343 0.20870 55 4XX 0.17400 0.21908 0.03597 -0.36107 -0.08141 56 4YY -0.23222 -0.31144 0.10559 0.07266 0.01467 57 4ZZ 0.10877 0.07240 -0.10203 0.20745 -0.01184 58 4XY -0.24420 -0.18385 0.12527 0.10274 -0.24187 59 4XZ -0.04086 -0.04983 0.06672 -0.00008 -0.11200 60 4YZ 0.18048 0.17590 -0.04770 -0.05677 -0.06916 61 5 C 1S 0.00646 -0.00849 -0.00415 -0.02784 -0.00788 62 2S 0.14707 -0.39004 0.05122 -0.38684 -0.16157 63 2PX 0.02355 0.01837 -0.03645 0.07375 0.01269 64 2PY 0.03851 -0.09388 0.00215 0.07260 0.00524 65 2PZ 0.03573 0.09663 -0.04421 0.05663 -0.06055 66 3S -1.50028 0.43059 0.05215 2.98717 1.41798 67 3PX 0.45499 0.09550 -0.01869 -0.60681 0.09587 68 3PY -0.53500 0.04506 -0.07337 1.03338 0.66603 69 3PZ 0.43668 -0.26841 0.05327 -1.62203 -0.77907 70 4XX -0.25729 -0.27230 0.05705 -0.14983 -0.08172 71 4YY -0.02037 0.19184 -0.01956 0.07055 0.03730 72 4ZZ 0.20402 0.09430 -0.05010 0.11128 0.12894 73 4XY 0.19438 -0.04903 0.06054 0.39458 0.33667 74 4XZ -0.20466 -0.14856 0.11367 0.06695 -0.35732 75 4YZ -0.02504 0.02062 0.03424 -0.03774 -0.18225 76 6 C 1S -0.00646 -0.00848 -0.00421 0.02783 0.00784 77 2S -0.14704 -0.39001 0.05044 0.38692 0.16103 78 2PX -0.02355 0.01837 -0.03630 -0.07383 -0.01287 79 2PY 0.03849 0.09389 -0.00230 0.07261 0.00563 80 2PZ -0.03572 0.09666 -0.04409 -0.05670 0.06059 81 3S 1.50029 0.42993 0.05827 -2.98714 -1.41687 82 3PX -0.45497 0.09564 -0.01997 0.60674 -0.09631 83 3PY -0.53491 -0.04481 0.07126 1.03338 0.66576 84 3PZ -0.43672 -0.26816 0.04996 1.62226 0.77866 85 4XX 0.25726 -0.27231 0.05675 0.14998 0.08162 86 4YY 0.02034 0.19180 -0.01942 -0.07055 -0.03666 87 4ZZ -0.20395 0.09434 -0.04989 -0.11146 -0.12962 88 4XY 0.19441 0.04903 -0.06134 0.39442 0.33614 89 4XZ 0.20463 -0.14857 0.11382 -0.06662 0.35828 90 4YZ -0.02502 -0.02061 -0.03418 -0.03779 -0.18231 91 7 H 1S -0.20462 0.25652 -0.03184 0.10128 0.07098 92 2S -0.22792 0.13073 0.00891 0.32829 0.13281 93 8 H 1S -0.21141 -0.23731 0.09598 0.07655 0.00338 94 2S -0.02523 0.05155 0.00395 0.05058 0.07182 95 9 H 1S 0.21130 -0.23737 0.09611 -0.07631 -0.00344 96 2S 0.02522 0.05148 0.00407 -0.05057 -0.07158 97 10 H 1S 0.20464 0.25647 -0.03164 -0.10136 -0.07088 98 2S 0.22793 0.13064 0.00959 -0.32828 -0.13304 99 11 H 1S 0.02376 -0.00353 -0.00526 0.13774 0.13556 100 2S -0.16825 0.03389 -0.05059 0.46577 0.18540 101 12 H 1S -0.02378 -0.00355 -0.00497 -0.13775 -0.13557 102 2S 0.16825 0.03381 -0.04963 -0.46587 -0.18530 103 13 C 1S 0.01494 0.00359 0.01774 0.01602 0.00403 104 2S 0.27159 0.32021 0.13249 0.31336 -0.15401 105 2PX 0.02221 0.03445 -0.07148 0.03331 -0.05167 106 2PY 0.03735 -0.14718 -0.10678 0.01064 0.00859 107 2PZ 0.05504 0.06930 -0.01756 0.03510 -0.07482 108 3S -0.87106 -0.06901 -0.33525 -1.37935 0.27105 109 3PX -0.17288 -0.29425 -0.21170 -0.07861 0.39906 110 3PY 0.18032 0.40692 0.11443 0.43394 -0.34136 111 3PZ -0.28401 -0.23847 -0.05127 -0.47141 0.22003 112 4XX -0.07195 0.00487 -0.28116 -0.07898 0.09109 113 4YY -0.03116 -0.19709 -0.10270 -0.01285 -0.01273 114 4ZZ 0.09176 0.16812 0.42909 0.05232 -0.04927 115 4XY -0.17029 -0.08332 -0.13902 -0.15388 0.14713 116 4XZ -0.19343 -0.05492 -0.02392 0.02635 0.22285 117 4YZ 0.09589 -0.03707 0.00834 0.13040 -0.07110 118 14 C 1S -0.01494 0.00359 0.01777 -0.01598 -0.00403 119 2S -0.27164 0.32020 0.13317 -0.31308 0.15414 120 2PX -0.02221 0.03445 -0.07140 -0.03348 0.05161 121 2PY 0.03733 0.14718 0.10675 0.01086 0.00857 122 2PZ -0.05504 0.06930 -0.01750 -0.03515 0.07481 123 3S 0.87109 -0.06887 -0.33818 1.37863 -0.27116 124 3PX 0.17284 -0.29429 -0.21184 0.07821 -0.39889 125 3PY 0.18039 -0.40688 -0.11534 0.43373 -0.34135 126 3PZ 0.28403 -0.23847 -0.05224 0.47128 -0.22011 127 4XX 0.07189 0.00487 -0.28131 0.07840 -0.09095 128 4YY 0.03120 -0.19709 -0.10274 0.01268 0.01276 129 4ZZ -0.09174 0.16813 0.42920 -0.05147 0.04903 130 4XY -0.17025 0.08334 0.13938 -0.15360 0.14702 131 4XZ 0.19344 -0.05495 -0.02390 -0.02639 -0.22287 132 4YZ 0.09587 0.03707 -0.00861 0.13038 -0.07105 133 15 H 1S 0.04524 -0.13412 -0.09940 0.01097 0.03297 134 2S -0.06061 -0.12919 0.02342 -0.07260 0.17651 135 16 H 1S -0.04524 -0.13412 -0.09938 -0.01118 -0.03294 136 2S 0.06064 -0.12919 0.02330 0.07266 -0.17654 137 17 H 1S -0.06409 0.21021 -0.07534 0.05434 0.27851 138 2S -0.03954 -0.12934 -0.01684 0.00634 0.07742 139 18 H 1S 0.06422 0.21014 -0.07524 -0.05454 -0.27872 140 2S 0.03950 -0.12938 -0.01686 -0.00635 -0.07747 141 19 C 1S 0.00000 -0.02076 0.00191 0.00000 0.00000 142 2S -0.00001 -0.16623 -0.25795 -0.00028 0.00002 143 2PX 0.00000 -0.04621 0.09847 0.00011 -0.00001 144 2PY 0.01201 0.00000 0.00000 -0.00286 -0.00337 145 2PZ 0.00000 0.00937 0.03887 0.00004 -0.00002 146 3S 0.00001 0.59075 0.04468 0.00004 0.00001 147 3PX 0.00000 -0.13821 -0.11265 -0.00013 -0.00008 148 3PY -0.02059 -0.00001 -0.00002 0.01961 0.07511 149 3PZ 0.00000 -0.51461 -0.29709 -0.00028 0.00014 150 4XX -0.00002 0.09840 -0.16313 -0.00016 0.00010 151 4YY 0.00001 0.13482 0.16117 0.00017 -0.00001 152 4ZZ 0.00001 -0.25350 0.02439 0.00002 -0.00008 153 4XY -0.06895 0.00000 0.00004 -0.02988 0.01261 154 4XZ 0.00002 0.12454 0.41514 0.00041 -0.00013 155 4YZ 0.30612 -0.00003 -0.00020 0.18059 -0.26783 156 20 O 1S -0.01239 0.00445 -0.00623 -0.00404 0.01622 157 2S 0.03744 -0.00567 -0.18306 -0.11885 -0.13116 158 2PX -0.06428 -0.03380 -0.06763 0.03167 0.09281 159 2PY -0.05319 0.03871 0.05772 -0.02379 0.06828 160 2PZ -0.02213 -0.04172 -0.02263 -0.01173 0.02141 161 3S 0.28091 -0.04550 0.43669 0.47513 -0.11586 162 3PX -0.01122 -0.09515 -0.00078 -0.18750 -0.12816 163 3PY 0.01964 -0.01304 -0.15670 -0.03114 -0.01874 164 3PZ -0.11916 0.05774 -0.08986 -0.06451 0.08296 165 4XX 0.02297 -0.11872 -0.39496 0.04661 0.02109 166 4YY -0.06194 -0.00250 -0.03019 -0.08230 0.00977 167 4ZZ 0.02283 0.12650 0.36588 0.01408 -0.00343 168 4XY -0.08476 0.00358 -0.07795 -0.07092 0.08450 169 4XZ -0.15855 0.00942 0.30365 -0.16296 0.12807 170 4YZ 0.12167 -0.04292 -0.14717 0.05257 -0.12213 171 21 O 1S 0.01239 0.00445 -0.00624 0.00403 -0.01623 172 2S -0.03743 -0.00563 -0.18328 0.11846 0.13121 173 2PX 0.06427 -0.03381 -0.06757 -0.03180 -0.09281 174 2PY -0.05318 -0.03870 -0.05766 -0.02391 0.06827 175 2PZ 0.02214 -0.04172 -0.02265 0.01168 -0.02139 176 3S -0.28090 -0.04554 0.43766 -0.47421 0.11576 177 3PX 0.01125 -0.09514 -0.00116 0.18750 0.12814 178 3PY 0.01963 0.01302 0.15674 -0.03080 -0.01876 179 3PZ 0.11912 0.05772 -0.08999 0.06431 -0.08300 180 4XX -0.02304 -0.11873 -0.39485 -0.04740 -0.02084 181 4YY 0.06196 -0.00249 -0.03035 0.08226 -0.00980 182 4ZZ -0.02278 0.12650 0.36589 -0.01337 0.00317 183 4XY -0.08472 -0.00357 0.07813 -0.07076 0.08444 184 4XZ 0.15859 0.00942 0.30331 0.16359 -0.12821 185 4YZ 0.12168 0.04291 0.14709 0.05284 -0.12232 186 22 H 1S 0.00001 -0.03486 0.21438 0.00021 -0.00005 187 2S -0.00001 -0.19404 -0.13991 -0.00013 0.00010 188 23 H 1S -0.00002 0.17706 -0.00101 -0.00001 0.00004 189 2S 0.00000 0.09374 0.15825 0.00016 -0.00008 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37239 2.41459 2.44861 2.45989 1 1 C 1S 0.00693 0.00116 0.04137 -0.04631 -0.04082 2 2S 0.04072 0.08525 0.23417 -0.11366 -0.13586 3 2PX 0.00235 -0.03655 0.17541 -0.06174 -0.05384 4 2PY -0.02377 0.01559 -0.00071 -0.06370 -0.04927 5 2PZ -0.04323 -0.06767 0.20423 -0.03153 -0.03700 6 3S -0.34797 -0.97674 -1.35258 1.44906 1.20366 7 3PX 0.18386 0.13999 0.40492 -0.23090 -0.07855 8 3PY 0.20360 0.25257 0.54503 -0.40175 -0.31085 9 3PZ -0.07988 0.16985 0.13628 0.04462 0.04120 10 4XX 0.38331 0.01987 0.22991 -0.20318 -0.10573 11 4YY -0.00950 -0.27804 0.03621 0.38109 0.18566 12 4ZZ -0.37507 0.17805 -0.21980 -0.19996 -0.10055 13 4XY -0.31065 -0.12098 -0.19709 0.27587 0.14389 14 4XZ 0.27628 -0.12366 -0.06759 0.25988 0.20481 15 4YZ -0.11973 -0.24571 -0.02854 -0.03960 -0.02797 16 2 C 1S -0.00989 -0.04396 -0.06536 0.02763 0.01966 17 2S 0.11040 -0.18037 -0.40577 0.12448 0.14304 18 2PX 0.00164 0.00912 0.05075 -0.04280 -0.03779 19 2PY -0.06525 -0.06960 -0.10562 -0.02622 -0.04189 20 2PZ 0.01191 0.04647 0.02774 -0.07772 -0.05033 21 3S 0.08989 1.42316 2.42115 -0.74685 -0.59009 22 3PX 0.12480 0.47699 0.45742 -0.37554 -0.28626 23 3PY 0.04185 -0.52451 -0.55127 -0.08884 -0.04098 24 3PZ -0.02825 0.39704 0.84775 -0.25891 -0.22569 25 4XX 0.18746 -0.02665 0.01775 0.04461 0.05090 26 4YY -0.19311 0.18651 0.25465 0.11340 0.04792 27 4ZZ -0.03946 -0.19251 -0.30051 -0.14110 -0.10796 28 4XY -0.00160 -0.41661 0.17623 -0.07128 -0.07440 29 4XZ 0.02162 0.23407 0.40880 -0.33639 -0.26537 30 4YZ -0.13195 -0.15101 0.11120 -0.03609 -0.03388 31 3 C 1S -0.00989 0.04396 0.06535 0.02765 0.01967 32 2S 0.11094 0.18036 0.40575 0.12455 0.14315 33 2PX 0.00158 -0.00910 -0.05073 -0.04278 -0.03778 34 2PY 0.06546 -0.06960 -0.10562 0.02618 0.04189 35 2PZ 0.01189 -0.04648 -0.02774 -0.07772 -0.05033 36 3S 0.08745 -1.42311 -2.42101 -0.74722 -0.59061 37 3PX 0.12426 -0.47690 -0.45729 -0.37582 -0.28634 38 3PY -0.04168 -0.52447 -0.55119 0.08875 0.04083 39 3PZ -0.02798 -0.39710 -0.84777 -0.25896 -0.22586 40 4XX 0.18749 0.02669 -0.01778 0.04483 0.05085 41 4YY -0.19272 -0.18653 -0.25468 0.11328 0.04792 42 4ZZ -0.04010 0.19249 0.30055 -0.14118 -0.10793 43 4XY 0.00199 -0.41659 0.17627 0.07141 0.07436 44 4XZ 0.02214 -0.23408 -0.40872 -0.33651 -0.26537 45 4YZ 0.13179 -0.15106 0.11107 0.03609 0.03391 46 4 C 1S 0.00689 -0.00116 -0.04136 -0.04631 -0.04082 47 2S 0.03945 -0.08525 -0.23417 -0.11342 -0.13595 48 2PX 0.00232 0.03655 -0.17539 -0.06178 -0.05385 49 2PY 0.02355 0.01559 -0.00072 0.06375 0.04926 50 2PZ -0.04303 0.06769 -0.20422 -0.03156 -0.03703 51 3S -0.34408 0.97668 1.35228 1.44871 1.20394 52 3PX 0.18409 -0.13994 -0.40488 -0.23108 -0.07862 53 3PY -0.20123 0.25253 0.54494 0.40155 0.31103 54 3PZ -0.08037 -0.16984 -0.13631 0.04446 0.04126 55 4XX 0.38357 -0.01981 -0.22992 -0.20324 -0.10574 56 4YY -0.00964 0.27806 -0.03627 0.38108 0.18566 57 4ZZ -0.37498 -0.17812 0.21987 -0.19996 -0.10052 58 4XY 0.31122 -0.12093 -0.19704 -0.27601 -0.14392 59 4XZ 0.27662 0.12367 0.06748 0.25988 0.20483 60 4YZ 0.12003 -0.24566 -0.02863 0.03963 0.02798 61 5 C 1S -0.01386 0.00046 -0.02120 0.02172 0.01322 62 2S -0.19071 0.19499 -0.13233 0.14282 0.00314 63 2PX -0.07011 -0.00137 0.01411 -0.00983 0.00460 64 2PY -0.14395 -0.04808 0.14069 -0.00511 -0.02412 65 2PZ 0.01743 -0.09991 0.10347 -0.01285 0.03379 66 3S 0.37890 -0.42331 0.31421 -0.75866 -0.57111 67 3PX -0.16638 -0.00428 -0.11294 0.10194 0.02946 68 3PY 0.07785 0.10507 0.32836 0.11458 0.19361 69 3PZ -0.14670 0.45758 -0.21102 0.39469 0.18555 70 4XX -0.03191 0.06885 -0.25877 0.15979 0.10663 71 4YY 0.23283 0.08413 0.17455 0.11141 0.09018 72 4ZZ -0.25366 -0.11748 0.06502 -0.27114 -0.18658 73 4XY 0.19013 0.00253 -0.39759 0.04981 0.07073 74 4XZ 0.35968 0.21530 -0.13248 -0.15075 -0.12161 75 4YZ 0.02044 -0.24320 0.27186 0.06913 0.05073 76 6 C 1S -0.01388 -0.00046 0.02120 0.02172 0.01323 77 2S -0.19114 -0.19495 0.13238 0.14275 0.00317 78 2PX -0.07007 0.00137 -0.01411 -0.00983 0.00460 79 2PY 0.14395 -0.04809 0.14068 0.00513 0.02415 80 2PZ 0.01724 0.09990 -0.10348 -0.01282 0.03378 81 3S 0.38314 0.42331 -0.31404 -0.75876 -0.57117 82 3PX -0.16627 0.00426 0.11293 0.10203 0.02944 83 3PY -0.07977 0.10513 0.32843 -0.11473 -0.19354 84 3PZ -0.14896 -0.45755 0.21098 0.39483 0.18552 85 4XX -0.03207 -0.06885 0.25874 0.15981 0.10669 86 4YY 0.23295 -0.08411 -0.17465 0.11139 0.09014 87 4ZZ -0.25337 0.11745 -0.06488 -0.27114 -0.18659 88 4XY -0.19111 0.00253 -0.39757 -0.04988 -0.07074 89 4XZ 0.35878 -0.21523 0.13248 -0.15072 -0.12165 90 4YZ -0.01986 -0.24320 0.27186 -0.06905 -0.05069 91 7 H 1S 0.03958 0.18856 0.01149 -0.30290 -0.18058 92 2S -0.08666 -0.06077 -0.08225 0.13064 0.07495 93 8 H 1S -0.03995 -0.10055 -0.04586 -0.08641 -0.07785 94 2S 0.09408 0.14569 -0.05678 -0.04098 -0.01092 95 9 H 1S -0.03993 0.10060 0.04589 -0.08656 -0.07777 96 2S 0.09427 -0.14570 0.05677 -0.04103 -0.01096 97 10 H 1S 0.03983 -0.18855 -0.01144 -0.30292 -0.18056 98 2S -0.08623 0.06075 0.08221 0.13061 0.07499 99 11 H 1S -0.00764 -0.15587 0.08268 0.16557 0.16418 100 2S 0.03338 0.02838 0.13021 -0.09789 -0.01907 101 12 H 1S -0.00729 0.15584 -0.08273 0.16554 0.16420 102 2S 0.03395 -0.02838 -0.13020 -0.09793 -0.01908 103 13 C 1S 0.00092 0.00843 -0.00473 0.00024 0.01216 104 2S 0.03963 0.36724 0.19122 -0.20311 0.12913 105 2PX -0.01663 0.01829 0.02790 0.02973 0.03589 106 2PY 0.00404 0.02382 0.00948 0.04387 -0.06312 107 2PZ -0.00457 0.07998 0.06930 -0.02467 0.00165 108 3S -0.05938 -1.19233 -0.22198 0.17165 -0.29093 109 3PX 0.05197 -0.19471 -0.02674 -0.07247 -0.08972 110 3PY -0.00499 0.59575 0.14959 -0.01910 0.03950 111 3PZ -0.04731 -0.35984 -0.08317 0.10364 -0.26539 112 4XX 0.03383 -0.12229 -0.08447 -0.14953 0.21453 113 4YY 0.02140 -0.01837 0.00075 0.06688 -0.04082 114 4ZZ -0.07665 0.06577 0.03478 0.15169 -0.17608 115 4XY 0.03632 -0.06409 -0.01412 -0.02648 0.02743 116 4XZ -0.00149 -0.09711 -0.02491 0.08344 -0.13309 117 4YZ -0.02112 -0.01505 -0.01860 0.00582 -0.03211 118 14 C 1S 0.00093 -0.00843 0.00473 0.00022 0.01216 119 2S 0.03927 -0.36730 -0.19125 -0.20342 0.12911 120 2PX -0.01676 -0.01829 -0.02790 0.02973 0.03589 121 2PY -0.00407 0.02381 0.00947 -0.04381 0.06310 122 2PZ -0.00476 -0.07999 -0.06930 -0.02473 0.00165 123 3S -0.05899 1.19237 0.22200 0.17304 -0.29112 124 3PX 0.05295 0.19472 0.02675 -0.07244 -0.08985 125 3PY 0.00574 0.59578 0.14963 0.01966 -0.03966 126 3PZ -0.04689 0.35981 0.08317 0.10406 -0.26550 127 4XX 0.03407 0.12230 0.08449 -0.14954 0.21449 128 4YY 0.02136 0.01839 -0.00074 0.06696 -0.04084 129 4ZZ -0.07677 -0.06578 -0.03481 0.15167 -0.17602 130 4XY -0.03668 -0.06409 -0.01413 0.02651 -0.02748 131 4XZ -0.00089 0.09711 0.02489 0.08343 -0.13309 132 4YZ 0.02126 -0.01506 -0.01861 -0.00585 0.03211 133 15 H 1S 0.00795 -0.04334 -0.02866 -0.08304 0.05801 134 2S -0.01593 -0.13931 -0.05035 0.04993 -0.09726 135 16 H 1S 0.00803 0.04335 0.02869 -0.08304 0.05798 136 2S -0.01551 0.13927 0.05034 0.05006 -0.09733 137 17 H 1S -0.06021 0.05064 0.15296 0.04286 0.02697 138 2S -0.02008 0.04195 0.03882 0.00950 0.00225 139 18 H 1S -0.05947 -0.05067 -0.15296 0.04293 0.02694 140 2S -0.01986 -0.04192 -0.03881 0.00949 0.00225 141 19 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00766 142 2S 0.01180 0.00000 0.00001 -0.07479 -0.05415 143 2PX -0.00219 0.00001 0.00000 0.07599 -0.00540 144 2PY 0.00000 0.00349 0.03749 0.00000 0.00000 145 2PZ -0.00922 0.00000 0.00000 0.01258 0.00980 146 3S -0.01673 -0.00003 0.00001 -0.27377 0.26614 147 3PX -0.04756 0.00002 0.00001 -0.04690 0.01666 148 3PY -0.00010 -0.00975 0.00782 0.00003 0.00000 149 3PZ 0.09351 0.00001 0.00000 0.08566 -0.16216 150 4XX 0.06691 -0.00001 -0.00003 0.29408 -0.46654 151 4YY -0.00049 0.00000 0.00000 -0.02652 0.07559 152 4ZZ -0.05755 0.00000 0.00003 -0.24263 0.40600 153 4XY -0.00002 -0.08097 -0.05167 -0.00006 0.00002 154 4XZ -0.08179 -0.00001 0.00002 -0.31881 0.50139 155 4YZ 0.00035 0.23652 0.05634 0.00003 -0.00001 156 20 O 1S -0.00189 -0.00997 -0.00039 -0.00029 -0.00139 157 2S 0.00647 0.05963 0.09273 -0.04573 -0.07373 158 2PX -0.00147 -0.06186 -0.03362 -0.03640 0.04351 159 2PY 0.00526 -0.02892 -0.01156 0.01816 -0.00049 160 2PZ 0.00464 -0.01780 -0.01646 0.01280 -0.04425 161 3S 0.01046 0.20615 -0.11748 0.07832 0.24068 162 3PX -0.01060 0.02379 0.06049 0.19561 -0.30178 163 3PY -0.00911 -0.02847 0.04085 -0.07143 -0.04062 164 3PZ -0.01475 -0.07310 0.01736 -0.08166 0.13222 165 4XX 0.08081 0.01585 -0.01838 -0.08865 0.09038 166 4YY -0.00843 -0.03684 -0.02050 -0.00541 0.05409 167 4ZZ -0.08885 -0.00538 0.04704 0.09334 -0.14423 168 4XY 0.02139 -0.07593 -0.02412 -0.19284 0.25650 169 4XZ -0.04380 -0.15697 -0.10818 0.00689 0.00227 170 4YZ 0.06617 0.12432 0.02262 0.22355 -0.34940 171 21 O 1S -0.00185 0.00997 0.00039 -0.00029 -0.00139 172 2S 0.00609 -0.05964 -0.09272 -0.04571 -0.07376 173 2PX -0.00122 0.06187 0.03363 -0.03639 0.04351 174 2PY -0.00544 -0.02891 -0.01155 -0.01815 0.00048 175 2PZ 0.00470 0.01780 0.01646 0.01281 -0.04425 176 3S 0.01028 -0.20609 0.11746 0.07808 0.24081 177 3PX -0.01098 -0.02379 -0.06051 0.19571 -0.30179 178 3PY 0.00918 -0.02845 0.04083 0.07138 0.04067 179 3PZ -0.01455 0.07310 -0.01735 -0.08162 0.13219 180 4XX 0.08085 -0.01584 0.01840 -0.08871 0.09035 181 4YY -0.00841 0.03686 0.02051 -0.00539 0.05414 182 4ZZ -0.08884 0.00534 -0.04705 0.09340 -0.14425 183 4XY -0.02162 -0.07592 -0.02413 0.19283 -0.25650 184 4XZ -0.04348 0.15698 0.10818 0.00697 0.00228 185 4YZ -0.06585 0.12431 0.02265 -0.22351 0.34933 186 22 H 1S -0.02860 -0.00001 0.00001 -0.16045 0.26490 187 2S 0.06636 0.00000 -0.00001 0.15935 -0.19496 188 23 H 1S 0.02418 -0.00001 -0.00002 0.21052 -0.31981 189 2S -0.04649 0.00000 0.00000 -0.07617 0.17222 161 162 163 164 165 V V V V V Eigenvalues -- 2.46407 2.48234 2.51088 2.55043 2.59078 1 1 C 1S 0.02521 0.01460 0.05079 -0.00060 -0.01787 2 2S 0.37482 0.05159 1.36003 -0.30816 -0.07751 3 2PX 0.05369 -0.00880 0.04878 0.04027 -0.01667 4 2PY -0.08966 0.03682 -0.26534 0.08167 -0.01841 5 2PZ -0.00638 -0.03271 0.05692 0.01840 0.04303 6 3S -0.92657 -0.28619 -3.36087 0.33178 0.42603 7 3PX 0.05903 -0.22980 0.14443 0.10542 -0.00032 8 3PY 0.57329 -0.21306 1.97248 -0.27933 -0.26081 9 3PZ 0.38477 -0.01485 -0.07919 0.27468 -0.01273 10 4XX 0.05123 -0.00701 -0.02785 0.05670 -0.01806 11 4YY -0.01542 0.01979 -0.02876 -0.02550 -0.16652 12 4ZZ -0.06292 -0.00044 -0.22483 0.06582 0.19187 13 4XY -0.15024 0.02483 0.04539 -0.11434 -0.04498 14 4XZ -0.03773 0.03465 -0.07086 -0.01864 0.11945 15 4YZ 0.02556 0.00009 -0.02002 -0.01535 -0.05950 16 2 C 1S -0.03942 0.01915 -0.05936 -0.02280 0.01116 17 2S -0.22543 0.12129 -0.62855 -0.30961 0.06242 18 2PX 0.03934 0.02022 0.08240 -0.08453 -0.02799 19 2PY -0.04874 0.02436 0.01859 -0.03701 -0.04632 20 2PZ 0.01624 -0.00568 0.04555 0.00688 -0.02315 21 3S 1.61756 -0.65273 3.58700 0.85286 -0.27501 22 3PX 0.67891 -0.25657 0.36112 0.79615 -0.14050 23 3PY -0.41729 0.33142 -0.95350 -0.26344 0.01703 24 3PZ 0.00555 -0.00517 0.90875 -0.27106 -0.08403 25 4XX -0.49431 0.11727 0.24241 -0.31455 -0.01623 26 4YY 0.14916 -0.08615 0.00038 0.11114 -0.01319 27 4ZZ 0.33134 -0.01947 -0.14433 0.26063 0.04197 28 4XY 0.18545 0.02846 -0.21207 0.05966 -0.06269 29 4XZ 0.11254 -0.01647 -0.02132 0.13502 -0.05709 30 4YZ -0.37735 0.05309 -0.18140 -0.13084 -0.01923 31 3 C 1S 0.03941 -0.01915 0.05937 0.02279 0.01115 32 2S 0.22544 -0.12126 0.62859 0.30960 0.06239 33 2PX -0.03933 -0.02024 -0.08242 0.08455 -0.02796 34 2PY -0.04873 0.02437 0.01861 -0.03702 0.04633 35 2PZ -0.01623 0.00567 -0.04557 -0.00687 -0.02314 36 3S -1.61737 0.65260 -3.58724 -0.85266 -0.27462 37 3PX -0.67884 0.25650 -0.36114 -0.79610 -0.14057 38 3PY -0.41739 0.33146 -0.95339 -0.26356 -0.01694 39 3PZ -0.00560 0.00520 -0.90898 0.27101 -0.08389 40 4XX 0.49432 -0.11726 -0.24236 0.31456 -0.01617 41 4YY -0.14909 0.08614 -0.00034 -0.11110 -0.01317 42 4ZZ -0.33144 0.01946 0.14425 -0.26069 0.04189 43 4XY 0.18553 0.02845 -0.21205 0.05970 0.06271 44 4XZ -0.11239 0.01640 0.02119 -0.13492 -0.05710 45 4YZ -0.37733 0.05311 -0.18144 -0.13081 0.01923 46 4 C 1S -0.02520 -0.01461 -0.05080 0.00061 -0.01786 47 2S -0.37475 -0.05161 -1.36007 0.30821 -0.07731 48 2PX -0.05369 0.00880 -0.04878 -0.04028 -0.01667 49 2PY -0.08966 0.03683 -0.26532 0.08165 0.01845 50 2PZ 0.00636 0.03271 -0.05693 -0.01844 0.04302 51 3S 0.92627 0.28645 3.36132 -0.33211 0.42547 52 3PX -0.05896 0.22981 -0.14453 -0.10539 -0.00031 53 3PY 0.57328 -0.21304 1.97268 -0.27939 0.26052 54 3PZ -0.38466 0.01480 0.07932 -0.27462 -0.01276 55 4XX -0.05120 0.00701 0.02785 -0.05667 -0.01806 56 4YY 0.01534 -0.01978 0.02879 0.02553 -0.16654 57 4ZZ 0.06296 0.00043 0.22481 -0.06590 0.19185 58 4XY -0.15022 0.02479 0.04534 -0.11434 0.04495 59 4XZ 0.03765 -0.03459 0.07094 0.01857 0.11941 60 4YZ 0.02556 0.00010 -0.02003 -0.01537 0.05946 61 5 C 1S -0.00592 0.01131 -0.03356 0.00078 0.00613 62 2S -0.26035 0.07308 -0.50540 -0.00709 -0.26928 63 2PX 0.02311 0.02235 0.01190 0.00402 -0.01091 64 2PY 0.00800 -0.03016 0.09938 -0.01654 0.04630 65 2PZ 0.08629 -0.00370 0.19664 -0.02247 0.13515 66 3S 0.18453 -0.25046 -0.15609 0.34782 -0.00028 67 3PX 0.04566 -0.14553 0.34439 -0.04142 0.09644 68 3PY -0.07701 0.15873 0.43003 -0.09063 0.02896 69 3PZ -0.23422 0.03391 0.35125 -0.25903 0.00319 70 4XX -0.09198 0.09121 -0.25606 0.02143 0.06743 71 4YY -0.00079 -0.04016 0.15248 -0.02364 0.00977 72 4ZZ 0.15098 -0.04515 0.15468 0.01757 0.00472 73 4XY 0.06417 0.00810 0.02015 -0.01088 -0.00517 74 4XZ -0.02376 -0.05557 0.14272 -0.05768 -0.03974 75 4YZ -0.08447 -0.01270 -0.04079 -0.05353 -0.09447 76 6 C 1S 0.00592 -0.01131 0.03357 -0.00079 0.00613 77 2S 0.26029 -0.07308 0.50541 0.00712 -0.26932 78 2PX -0.02310 -0.02234 -0.01192 -0.00402 -0.01091 79 2PY 0.00801 -0.03016 0.09937 -0.01650 -0.04630 80 2PZ -0.08628 0.00371 -0.19662 0.02242 0.13518 81 3S -0.18441 0.25037 0.15595 -0.34777 -0.00064 82 3PX -0.04567 0.14552 -0.34429 0.04139 0.09649 83 3PY -0.07704 0.15870 0.43010 -0.09068 -0.02893 84 3PZ 0.23414 -0.03387 -0.35106 0.25897 0.00335 85 4XX 0.09194 -0.09119 0.25611 -0.02147 0.06745 86 4YY 0.00079 0.04017 -0.15246 0.02366 0.00974 87 4ZZ -0.15094 0.04512 -0.15473 -0.01756 0.00474 88 4XY 0.06419 0.00808 0.02016 -0.01089 0.00514 89 4XZ 0.02376 0.05556 -0.14278 0.05770 -0.03971 90 4YZ -0.08445 -0.01270 -0.04078 -0.05357 0.09444 91 7 H 1S 0.03270 0.07607 -0.07997 0.04843 0.08556 92 2S -0.14732 0.08508 -0.41567 0.09946 0.05676 93 8 H 1S 0.33632 -0.05018 -0.39317 0.27337 -0.02142 94 2S -0.01505 -0.07696 -0.07890 0.18941 -0.00028 95 9 H 1S -0.33634 0.05017 0.39313 -0.27337 -0.02149 96 2S 0.01504 0.07697 0.07890 -0.18942 -0.00033 97 10 H 1S -0.03263 -0.07611 0.07995 -0.04843 0.08556 98 2S 0.14732 -0.08507 0.41572 -0.09946 0.05670 99 11 H 1S -0.04749 0.08451 -0.14942 -0.00690 -0.03571 100 2S 0.05834 0.05776 -0.00384 0.04981 -0.00683 101 12 H 1S 0.04747 -0.08449 0.14942 0.00691 -0.03570 102 2S -0.05833 -0.05775 0.00376 -0.04979 -0.00686 103 13 C 1S -0.00210 0.01730 -0.04819 -0.00497 0.03523 104 2S -0.31591 -0.27691 -0.86511 0.23704 0.02492 105 2PX -0.08225 -0.05394 -0.10801 -0.02430 -0.21286 106 2PY 0.04995 0.15676 -0.11582 -0.15365 -0.14407 107 2PZ -0.07620 -0.03795 -0.18671 -0.02767 -0.07888 108 3S 0.49811 -0.67668 3.60428 0.15603 -0.72521 109 3PX -0.00200 -0.79788 0.36824 0.77024 -0.38391 110 3PY 0.06831 0.67881 -1.45835 -0.33679 0.20843 111 3PZ 0.48501 -0.09384 1.56800 0.42311 -0.54795 112 4XX 0.04106 -0.38381 0.04992 -0.24762 -0.08913 113 4YY -0.08109 -0.23538 0.13736 0.23372 0.08978 114 4ZZ 0.10193 0.66153 -0.03922 -0.00341 0.04283 115 4XY 0.24100 0.17481 0.00380 -0.43039 0.04997 116 4XZ -0.05378 0.05165 -0.13010 0.07102 -0.38286 117 4YZ -0.27255 0.03684 0.05430 0.38540 0.02211 118 14 C 1S 0.00210 -0.01729 0.04819 0.00496 0.03523 119 2S 0.31589 0.27690 0.86492 -0.23704 0.02487 120 2PX 0.08226 0.05393 0.10802 0.02435 -0.21286 121 2PY 0.04994 0.15676 -0.11587 -0.15366 0.14400 122 2PZ 0.07621 0.03793 0.18669 0.02771 -0.07888 123 3S -0.49810 0.67658 -3.60426 -0.15585 -0.72534 124 3PX 0.00198 0.79793 -0.36824 -0.77027 -0.38407 125 3PY 0.06833 0.67886 -1.45829 -0.33681 -0.20862 126 3PZ -0.48506 0.09381 -1.56785 -0.42308 -0.54804 127 4XX -0.04099 0.38384 -0.05001 0.24763 -0.08906 128 4YY 0.08106 0.23539 -0.13728 -0.23371 0.08966 129 4ZZ -0.10199 -0.66155 0.03930 0.00338 0.04287 130 4XY 0.24099 0.17481 0.00378 -0.43040 -0.05007 131 4XZ 0.05374 -0.05166 0.13014 -0.07095 -0.38290 132 4YZ -0.27257 0.03675 0.05432 0.38543 -0.02210 133 15 H 1S -0.06765 -0.22029 0.12490 0.21398 0.04134 134 2S 0.04542 -0.13841 0.45790 0.20330 -0.21078 135 16 H 1S 0.06769 0.22037 -0.12494 -0.21403 0.04131 136 2S -0.04547 0.13838 -0.45781 -0.20330 -0.21085 137 17 H 1S -0.45615 0.09785 -0.08249 -0.31371 0.00651 138 2S 0.06292 -0.04391 0.06265 -0.05509 -0.01005 139 18 H 1S 0.45615 -0.09784 0.08252 0.31370 0.00655 140 2S -0.06295 0.04394 -0.06268 0.05506 -0.01006 141 19 C 1S 0.00000 0.00000 0.00001 -0.00001 0.06994 142 2S 0.00001 0.00001 -0.00001 0.00002 -0.52138 143 2PX -0.00001 0.00001 0.00003 -0.00004 0.55422 144 2PY -0.03669 0.03959 -0.07813 -0.03369 -0.00001 145 2PZ 0.00000 0.00000 0.00001 -0.00001 0.23198 146 3S 0.00003 -0.00008 -0.00016 0.00016 -2.02855 147 3PX 0.00001 0.00003 0.00002 -0.00006 0.79006 148 3PY -0.01468 0.01468 -0.18194 -0.15527 -0.00003 149 3PZ 0.00001 0.00001 0.00008 -0.00002 0.12687 150 4XX -0.00006 -0.00001 0.00005 0.00001 -0.23316 151 4YY 0.00001 -0.00001 -0.00003 -0.00001 0.04855 152 4ZZ 0.00004 0.00002 -0.00002 -0.00001 0.36100 153 4XY -0.08025 -0.03117 0.23870 0.26940 0.00001 154 4XZ 0.00005 0.00000 -0.00008 0.00003 -0.43943 155 4YZ 0.14742 0.03212 -0.17249 -0.22916 0.00000 156 20 O 1S 0.00431 -0.00646 0.00306 -0.00865 -0.05992 157 2S -0.05256 -0.12617 0.01309 0.09594 -0.88798 158 2PX 0.00546 -0.01810 0.02178 -0.00403 -0.02162 159 2PY 0.04879 0.04543 0.02112 -0.04001 0.08839 160 2PZ 0.00590 0.07362 0.00276 -0.02447 -0.01893 161 3S -0.14232 0.46409 -0.69156 -0.28340 2.91879 162 3PX 0.07756 0.05991 0.31777 0.14797 -0.12662 163 3PY -0.11273 -0.20602 -0.01321 0.04850 -1.22959 164 3PZ -0.02323 -0.34442 0.10231 0.12661 -0.15607 165 4XX 0.08673 -0.43078 -0.12650 -0.25007 -0.20938 166 4YY 0.04341 0.03482 0.15332 0.01669 0.38889 167 4ZZ -0.11140 0.32993 0.01645 0.21024 -0.45722 168 4XY 0.01618 0.01555 0.06775 -0.04709 -0.07625 169 4XZ 0.03108 0.14790 0.32952 0.17600 0.29704 170 4YZ 0.16189 0.30277 -0.06284 -0.16871 0.11669 171 21 O 1S -0.00431 0.00645 -0.00307 0.00866 -0.05992 172 2S 0.05257 0.12612 -0.01313 -0.09582 -0.88799 173 2PX -0.00545 0.01811 -0.02180 0.00403 -0.02161 174 2PY 0.04879 0.04543 0.02112 -0.04000 -0.08841 175 2PZ -0.00590 -0.07362 -0.00274 0.02447 -0.01892 176 3S 0.14232 -0.46393 0.69169 0.28300 2.91882 177 3PX -0.07762 -0.05993 -0.31765 -0.14795 -0.12664 178 3PY -0.11275 -0.20597 -0.01316 0.04833 1.22960 179 3PZ 0.02325 0.34443 -0.10238 -0.12657 -0.15616 180 4XX -0.08670 0.43078 0.12645 0.25009 -0.20936 181 4YY -0.04338 -0.03480 -0.15331 -0.01674 0.38888 182 4ZZ 0.11134 -0.32996 -0.01643 -0.21016 -0.45723 183 4XY 0.01613 0.01554 0.06783 -0.04712 0.07624 184 4XZ -0.03109 -0.14788 -0.32949 -0.17606 0.29700 185 4YZ 0.16198 0.30277 -0.06291 -0.16868 -0.11678 186 22 H 1S 0.00003 0.00000 -0.00002 0.00001 -0.05123 187 2S -0.00002 0.00000 0.00005 -0.00002 0.09244 188 23 H 1S -0.00004 0.00000 0.00003 -0.00001 0.09859 189 2S 0.00001 0.00001 -0.00003 -0.00001 0.16894 166 167 168 169 170 V V V V V Eigenvalues -- 2.63366 2.64874 2.67413 2.69191 2.70150 1 1 C 1S -0.05412 0.05194 0.02389 0.00079 0.03840 2 2S 0.04559 0.62904 0.08549 -0.04809 0.13386 3 2PX 0.00929 -0.04061 -0.03454 -0.13813 0.04853 4 2PY -0.15267 -0.03794 0.05985 0.07923 0.04817 5 2PZ 0.18908 -0.17890 -0.15321 -0.29828 0.10062 6 3S 1.38314 -3.38454 -1.14322 -0.30759 -0.96832 7 3PX -0.05250 0.08682 0.27466 -0.47238 0.25839 8 3PY -0.60147 1.77699 0.46327 0.09699 0.30462 9 3PZ 0.30089 -0.49042 -0.16001 -0.94195 0.14662 10 4XX -0.18374 0.23220 0.17961 0.30642 -0.17246 11 4YY -0.40604 -0.20135 -0.06936 -0.24833 0.04796 12 4ZZ 0.51735 -0.11915 -0.19356 -0.12394 0.13624 13 4XY -0.06506 -0.01227 -0.20379 0.24681 -0.02775 14 4XZ 0.49755 -0.14838 0.13567 0.23652 -0.36030 15 4YZ -0.21674 0.23654 0.02090 0.64360 -0.00375 16 2 C 1S 0.02389 -0.03326 0.04115 0.03998 -0.00894 17 2S -0.03250 -0.11051 -0.09421 -0.08823 0.10500 18 2PX -0.09885 0.07557 0.02230 -0.13929 0.11309 19 2PY -0.10498 -0.03635 0.20042 -0.05909 0.08074 20 2PZ -0.10331 0.06903 0.00123 -0.13511 0.07842 21 3S -0.42190 1.90136 -0.33781 -0.74446 0.19094 22 3PX -0.21703 0.22252 0.09224 -0.26655 0.00222 23 3PY 0.01059 -0.55288 0.58819 -0.23366 0.51690 24 3PZ -0.14165 0.36545 0.32604 -0.26541 0.41863 25 4XX -0.03606 0.00315 0.40777 -0.04997 0.02413 26 4YY -0.03368 0.12030 -0.64058 0.13726 -0.21806 27 4ZZ 0.14042 -0.16694 0.38157 -0.00623 0.12906 28 4XY -0.17693 -0.07104 -0.09524 -0.16367 0.20606 29 4XZ -0.16106 -0.00152 0.01989 -0.31307 0.22960 30 4YZ -0.12559 -0.05688 -0.16663 -0.19246 0.27278 31 3 C 1S 0.02390 0.03326 -0.04118 0.03995 0.00894 32 2S -0.03242 0.11054 0.09428 -0.08820 -0.10497 33 2PX -0.09882 -0.07556 -0.02221 -0.13931 -0.11308 34 2PY 0.10497 -0.03634 0.20038 0.05925 0.08076 35 2PZ -0.10330 -0.06904 -0.00111 -0.13512 -0.07842 36 3S -0.42222 -1.90145 0.33831 -0.74406 -0.19098 37 3PX -0.21717 -0.22251 -0.09209 -0.26657 -0.00226 38 3PY -0.01079 -0.55283 0.58806 0.23422 0.51694 39 3PZ -0.14157 -0.36556 -0.32578 -0.26564 -0.41856 40 4XX -0.03599 -0.00313 -0.40772 -0.05022 -0.02413 41 4YY -0.03375 -0.12028 0.64051 0.13772 0.21800 42 4ZZ 0.14042 0.16689 -0.38161 -0.00653 -0.12902 43 4XY 0.17688 -0.07103 -0.09542 0.16364 0.20607 44 4XZ -0.16104 0.00149 -0.01968 -0.31309 -0.22959 45 4YZ 0.12553 -0.05693 -0.16662 0.19239 0.27282 46 4 C 1S -0.05412 -0.05194 -0.02388 0.00078 -0.03841 47 2S 0.04564 -0.62908 -0.08545 -0.04814 -0.13383 48 2PX 0.00930 0.04060 0.03463 -0.13810 -0.04851 49 2PY 0.15265 -0.03797 0.05989 -0.07916 0.04821 50 2PZ 0.18913 0.17887 0.15342 -0.29819 -0.10056 51 3S 1.38323 3.38455 1.14340 -0.30686 0.96855 52 3PX -0.05253 -0.08688 -0.27436 -0.47258 -0.25837 53 3PY 0.60156 1.77693 0.46333 -0.09664 0.30470 54 3PZ 0.30098 0.49046 0.16067 -0.94190 -0.14654 55 4XX -0.18384 -0.23218 -0.17981 0.30631 0.17236 56 4YY -0.40604 0.20136 0.06956 -0.24821 -0.04801 57 4ZZ 0.51743 0.11912 0.19361 -0.12390 -0.13611 58 4XY 0.06499 -0.01232 -0.20361 -0.24695 -0.02774 59 4XZ 0.49748 0.14834 -0.13585 0.23645 0.36037 60 4YZ 0.21668 0.23649 0.02133 -0.64360 -0.00367 61 5 C 1S 0.03415 0.09823 0.01674 -0.02484 -0.03180 62 2S 0.01183 0.30060 0.03264 0.09099 0.02868 63 2PX 0.05894 0.02227 0.02894 -0.07516 -0.00744 64 2PY 0.28017 -0.22316 0.07161 -0.04759 0.26005 65 2PZ 0.31079 0.14277 0.04413 -0.24032 0.02425 66 3S -0.97766 -5.02736 -0.68594 1.02064 0.62070 67 3PX 0.11734 0.58151 0.31125 -0.10557 0.14306 68 3PY 0.03666 -1.51040 0.19790 -0.40668 0.46501 69 3PZ 0.54192 1.79907 0.53090 -0.46964 0.12985 70 4XX 0.27196 0.60336 0.01113 -0.11516 -0.16676 71 4YY -0.12348 -0.52887 0.12869 -0.21162 0.48023 72 4ZZ -0.17621 -0.09109 -0.07288 0.44483 -0.32369 73 4XY -0.06320 0.11792 -0.26700 0.07466 0.30675 74 4XZ 0.01304 -0.27536 -0.31300 0.26510 0.09540 75 4YZ -0.38471 0.21211 -0.24051 0.16963 0.00798 76 6 C 1S 0.03413 -0.09823 -0.01673 -0.02485 0.03181 77 2S 0.01178 -0.30058 -0.03265 0.09098 -0.02869 78 2PX 0.05894 -0.02228 -0.02889 -0.07519 0.00746 79 2PY -0.28027 -0.22312 0.07158 0.04769 0.26000 80 2PZ 0.31077 -0.14283 -0.04397 -0.24035 -0.02416 81 3S -0.97692 5.02746 0.68526 1.02088 -0.62088 82 3PX 0.11729 -0.58152 -0.31117 -0.10580 -0.14304 83 3PY -0.03704 -1.51024 0.19769 0.40693 0.46499 84 3PZ 0.54174 -1.79921 -0.53054 -0.46993 -0.12972 85 4XX 0.27185 -0.60337 -0.01105 -0.11513 0.16681 86 4YY -0.12338 0.52885 -0.12852 -0.21174 -0.48025 87 4ZZ -0.17621 0.09113 0.07252 0.44488 0.32364 88 4XY 0.06313 0.11789 -0.26698 -0.07484 0.30678 89 4XZ 0.01311 0.27536 0.31280 0.26530 -0.09540 90 4YZ 0.38474 0.21209 -0.24041 -0.16987 0.00799 91 7 H 1S 0.21213 0.07816 0.05448 0.12659 -0.00997 92 2S 0.01091 -0.32949 -0.18025 -0.07060 -0.05773 93 8 H 1S -0.04856 -0.11853 -0.13748 -0.01480 0.01274 94 2S -0.02617 -0.00986 0.01617 0.00722 -0.16677 95 9 H 1S -0.04858 0.11853 0.13749 -0.01472 -0.01275 96 2S -0.02624 0.00986 -0.01618 0.00722 0.16676 97 10 H 1S 0.21212 -0.07818 -0.05458 0.12655 0.00998 98 2S 0.01093 0.32949 0.18031 -0.07048 0.05772 99 11 H 1S -0.10216 0.23669 -0.04222 -0.12054 0.05003 100 2S -0.06381 -0.54337 -0.05483 0.11277 -0.04446 101 12 H 1S -0.10217 -0.23667 0.04230 -0.12051 -0.05004 102 2S -0.06375 0.54337 0.05473 0.11280 0.04445 103 13 C 1S -0.00057 -0.02801 -0.03238 -0.00367 -0.03663 104 2S -0.09760 -0.06954 0.02614 0.00389 -0.13755 105 2PX 0.07306 -0.06513 0.05219 0.04975 -0.04109 106 2PY 0.01540 -0.16761 -0.13826 0.02808 -0.24578 107 2PZ -0.02379 -0.00983 0.04916 0.04011 -0.03657 108 3S 0.17652 0.88795 1.13230 0.11575 1.35605 109 3PX 0.05871 -0.31584 0.02477 0.06622 -0.21491 110 3PY -0.01167 -0.39856 -0.47803 0.00530 -0.74066 111 3PZ 0.14028 -0.01796 0.06069 0.04145 0.13374 112 4XX 0.00111 -0.15805 -0.14298 0.01813 -0.28346 113 4YY 0.00514 0.30347 0.26167 -0.00716 0.47784 114 4ZZ 0.04350 -0.14350 -0.14218 0.01135 -0.14486 115 4XY -0.04985 -0.00762 0.01440 0.04385 0.04210 116 4XZ 0.12478 -0.13195 0.07354 0.05763 -0.03475 117 4YZ -0.03501 -0.07100 -0.13441 0.03419 -0.16969 118 14 C 1S -0.00058 0.02801 0.03238 -0.00365 0.03663 119 2S -0.09773 0.06954 -0.02615 0.00389 0.13751 120 2PX 0.07308 0.06513 -0.05220 0.04970 0.04107 121 2PY -0.01537 -0.16760 -0.13826 -0.02818 -0.24578 122 2PZ -0.02380 0.00984 -0.04918 0.04008 0.03655 123 3S 0.17708 -0.88796 -1.13230 0.11478 -1.35604 124 3PX 0.05864 0.31580 -0.02481 0.06621 0.21492 125 3PY 0.01186 -0.39860 -0.47803 -0.00574 -0.74064 126 3PZ 0.14041 0.01794 -0.06063 0.04139 -0.13364 127 4XX 0.00108 0.15804 0.14297 0.01823 0.28346 128 4YY 0.00519 -0.30347 -0.26168 -0.00737 -0.47785 129 4ZZ 0.04350 0.14351 0.14219 0.01148 0.14487 130 4XY 0.04982 -0.00764 0.01442 -0.04381 0.04212 131 4XZ 0.12479 0.13193 -0.07355 0.05757 0.03476 132 4YZ 0.03506 -0.07097 -0.13436 -0.03430 -0.16963 133 15 H 1S -0.07152 -0.06441 -0.11105 0.00684 -0.13247 134 2S 0.09423 -0.03089 0.02662 -0.02251 0.14491 135 16 H 1S -0.07156 0.06441 0.11103 0.00692 0.13245 136 2S 0.09428 0.03085 -0.02657 -0.02256 -0.14486 137 17 H 1S -0.06014 -0.00897 -0.10627 -0.05586 0.09912 138 2S 0.05515 -0.06569 0.07645 -0.01117 -0.02801 139 18 H 1S -0.06008 0.00900 0.10632 -0.05579 -0.09911 140 2S 0.05517 0.06567 -0.07644 -0.01121 0.02802 141 19 C 1S -0.01816 0.00000 0.00000 0.00097 0.00000 142 2S 0.09368 -0.00001 0.00001 0.00620 0.00003 143 2PX -0.13578 0.00002 -0.00001 0.00720 -0.00003 144 2PY 0.00000 -0.20442 0.03162 0.00001 -0.25252 145 2PZ -0.06351 0.00002 -0.00001 0.00815 0.00000 146 3S 0.55726 -0.00011 0.00005 0.01175 0.00009 147 3PX -0.27133 0.00005 -0.00004 0.05002 -0.00005 148 3PY 0.00001 -0.27745 -0.03406 -0.00001 -0.31169 149 3PZ -0.05910 -0.00001 0.00000 -0.00061 0.00001 150 4XX 0.13473 -0.00001 0.00002 -0.04553 0.00004 151 4YY -0.07091 0.00001 -0.00001 0.02720 -0.00002 152 4ZZ -0.08713 0.00000 -0.00001 -0.00995 -0.00002 153 4XY 0.00000 0.24096 -0.02563 -0.00001 0.30113 154 4XZ 0.13247 -0.00002 0.00002 -0.02871 0.00001 155 4YZ -0.00001 0.18629 0.04129 0.00002 0.17890 156 20 O 1S 0.01344 -0.02873 -0.00078 0.00858 -0.01842 157 2S 0.22260 -0.12056 0.13251 0.02272 -0.17872 158 2PX 0.00284 -0.04677 -0.03851 0.01589 -0.03128 159 2PY -0.02112 -0.02674 -0.01906 -0.00301 -0.01289 160 2PZ -0.00241 0.00458 -0.01575 0.00279 -0.01093 161 3S -0.73524 0.60947 -0.29390 -0.16290 0.56046 162 3PX 0.03779 0.14284 0.14033 0.05260 0.18023 163 3PY 0.31327 -0.21052 0.11294 0.03581 -0.24513 164 3PZ 0.03275 -0.08061 0.06896 0.06912 -0.02524 165 4XX 0.07714 -0.03774 -0.00156 -0.03441 -0.04858 166 4YY -0.15850 0.09919 -0.00943 0.07958 0.15067 167 4ZZ 0.14247 -0.17453 0.00741 -0.00107 -0.11927 168 4XY 0.00326 -0.10309 -0.03279 -0.04742 -0.12660 169 4XZ -0.02796 0.10527 -0.07222 -0.08321 0.09637 170 4YZ -0.02018 0.05593 0.00450 -0.02040 0.04121 171 21 O 1S 0.01345 0.02873 0.00077 0.00858 0.01842 172 2S 0.22261 0.12049 -0.13246 0.02263 0.17880 173 2PX 0.00284 0.04677 0.03850 0.01591 0.03128 174 2PY 0.02112 -0.02675 -0.01906 0.00300 -0.01287 175 2PZ -0.00241 -0.00459 0.01576 0.00281 0.01093 176 3S -0.73532 -0.60924 0.29382 -0.16268 -0.56066 177 3PX 0.03784 -0.14284 -0.14032 0.05250 -0.18025 178 3PY -0.31328 -0.21041 0.11289 -0.03573 -0.24524 179 3PZ 0.03278 0.08066 -0.06900 0.06906 0.02523 180 4XX 0.07714 0.03771 0.00157 -0.03442 0.04863 181 4YY -0.15848 -0.09914 0.00937 0.07958 -0.15076 182 4ZZ 0.14248 0.17451 -0.00738 -0.00108 0.11930 183 4XY -0.00326 -0.10309 -0.03281 0.04740 -0.12662 184 4XZ -0.02796 -0.10527 0.07225 -0.08314 -0.09633 185 4YZ 0.02019 0.05595 0.00449 0.02040 0.04122 186 22 H 1S -0.00397 0.00000 0.00000 0.00059 0.00000 187 2S 0.00095 -0.00001 0.00001 -0.03053 0.00001 188 23 H 1S -0.02428 0.00001 0.00000 0.00773 -0.00001 189 2S -0.03196 0.00002 0.00000 -0.01805 0.00000 171 172 173 174 175 V V V V V Eigenvalues -- 2.75475 2.76761 2.80346 2.88869 2.89673 1 1 C 1S 0.06146 -0.00198 0.03631 0.00855 -0.00697 2 2S 0.71519 -0.01996 0.69340 0.23832 -0.03863 3 2PX 0.09117 -0.01403 0.01621 -0.00756 -0.00012 4 2PY 0.00832 0.02064 -0.09559 -0.01190 0.01433 5 2PZ -0.07773 -0.05720 0.03391 -0.06633 -0.02088 6 3S -3.71334 -0.05282 -1.82132 -0.73207 0.16763 7 3PX 0.30049 -0.05132 -0.25787 -0.09330 -0.08905 8 3PY 1.68725 0.06053 0.93171 0.35412 -0.08108 9 3PZ -0.04720 -0.21163 -0.13359 -0.13952 -0.23512 10 4XX 0.04665 0.05622 -0.13149 -0.00852 0.02638 11 4YY -0.18338 -0.01419 -0.00446 -0.03836 -0.02699 12 4ZZ -0.07055 -0.06620 -0.01636 -0.06541 -0.01398 13 4XY -0.15334 0.04110 0.13480 0.04455 0.03967 14 4XZ -0.37451 -0.02769 -0.04916 -0.01285 0.01006 15 4YZ 0.12636 0.08847 0.02986 0.09301 0.06201 16 2 C 1S -0.04109 0.00379 -0.02651 -0.00786 0.00898 17 2S -0.30573 0.06467 -0.18174 -0.03286 0.08221 18 2PX 0.09190 0.00983 0.04025 0.02266 0.00197 19 2PY 0.10026 -0.00969 -0.03300 -0.01454 -0.02568 20 2PZ 0.12913 -0.00318 0.02933 0.00376 -0.01685 21 3S 2.31041 -0.15544 1.41817 0.41447 -0.29715 22 3PX 0.86234 -0.11167 0.16060 -0.05302 -0.17919 23 3PY -0.06832 -0.03094 -0.48404 -0.12854 -0.02543 24 3PZ 0.59068 -0.04357 0.19840 0.06219 -0.06537 25 4XX 0.10763 -0.00542 -0.06036 -0.00159 -0.02325 26 4YY -0.28583 0.01121 0.13278 0.03259 0.01674 27 4ZZ 0.18441 -0.02995 -0.05841 -0.04678 -0.00439 28 4XY 0.05991 -0.02086 0.00152 -0.00807 -0.02346 29 4XZ 0.23452 -0.03195 -0.01070 -0.03182 -0.03960 30 4YZ 0.06916 -0.00251 -0.01761 -0.01265 -0.00450 31 3 C 1S 0.04109 0.00381 0.02651 0.00786 0.00898 32 2S 0.30568 0.06487 0.18176 0.03294 0.08222 33 2PX -0.09191 0.00979 -0.04025 -0.02266 0.00199 34 2PY 0.10026 0.00975 -0.03299 -0.01451 0.02571 35 2PZ -0.12911 -0.00325 -0.02934 -0.00378 -0.01685 36 3S -2.31024 -0.15685 -1.41820 -0.41476 -0.29708 37 3PX -0.86221 -0.11226 -0.16058 0.05286 -0.17940 38 3PY -0.06833 0.03084 -0.48404 -0.12851 0.02551 39 3PZ -0.59071 -0.04391 -0.19850 -0.06227 -0.06540 40 4XX -0.10760 -0.00547 0.06037 0.00157 -0.02326 41 4YY 0.28581 0.01137 -0.13277 -0.03257 0.01680 42 4ZZ -0.18439 -0.03007 0.05839 0.04678 -0.00446 43 4XY 0.05990 0.02089 0.00154 -0.00805 0.02346 44 4XZ -0.23447 -0.03208 0.01069 0.03178 -0.03965 45 4YZ 0.06921 0.00253 -0.01764 -0.01266 0.00450 46 4 C 1S -0.06146 -0.00202 -0.03631 -0.00856 -0.00697 47 2S -0.71519 -0.02038 -0.69339 -0.23835 -0.03849 48 2PX -0.09116 -0.01408 -0.01620 0.00756 -0.00014 49 2PY 0.00832 -0.02063 -0.09558 -0.01192 -0.01433 50 2PZ 0.07777 -0.05715 -0.03392 0.06631 -0.02093 51 3S 3.71341 -0.05057 1.82138 0.73221 0.16733 52 3PX -0.30039 -0.05146 0.25783 0.09320 -0.08919 53 3PY 1.68731 -0.05950 0.93178 0.35418 0.08097 54 3PZ 0.04750 -0.21159 0.13371 0.13931 -0.23530 55 4XX -0.04669 0.05619 0.13147 0.00855 0.02636 56 4YY 0.18333 -0.01406 0.00445 0.03832 -0.02698 57 4ZZ 0.07064 -0.06617 0.01639 0.06541 -0.01404 58 4XY -0.15331 -0.04120 0.13480 0.04451 -0.03974 59 4XZ 0.37450 -0.02748 0.04919 0.01286 0.01006 60 4YZ 0.12643 -0.08839 0.02988 0.09295 -0.06211 61 5 C 1S 0.04009 -0.00681 -0.00407 0.00282 -0.00578 62 2S 0.23156 -0.07695 -0.23611 -0.02881 0.00811 63 2PX 0.01061 -0.01543 -0.00219 0.01023 0.00754 64 2PY 0.10307 -0.04743 -0.00634 0.06861 -0.00457 65 2PZ 0.13184 -0.04093 0.08861 0.06094 -0.01934 66 3S -2.98642 0.29050 -0.54904 -0.35833 0.15301 67 3PX 0.51850 -0.01613 0.20607 0.09562 -0.01427 68 3PY -0.56404 -0.02867 0.05735 0.11435 -0.07307 69 3PZ 1.49717 -0.16188 0.28927 0.30976 -0.06311 70 4XX 0.19139 -0.03652 0.04930 0.01633 -0.01638 71 4YY 0.14193 0.00681 -0.04348 0.10196 -0.02375 72 4ZZ -0.31697 0.07765 0.04163 -0.10144 0.03008 73 4XY 0.17782 0.01891 0.14243 0.00252 0.00837 74 4XZ -0.08877 0.00775 0.02215 -0.02962 -0.00269 75 4YZ 0.04737 0.05937 0.03037 -0.04498 0.02829 76 6 C 1S -0.04009 -0.00683 0.00407 -0.00283 -0.00578 77 2S -0.23152 -0.07710 0.23606 0.02881 0.00805 78 2PX -0.01061 -0.01544 0.00219 -0.01023 0.00755 79 2PY 0.10304 0.04747 -0.00634 0.06862 0.00450 80 2PZ -0.13180 -0.04100 -0.08860 -0.06096 -0.01929 81 3S 2.98620 0.29240 0.54905 0.35851 0.15301 82 3PX -0.51848 -0.01644 -0.20603 -0.09563 -0.01424 83 3PY -0.56394 0.02831 0.05737 0.11445 0.07284 84 3PZ -1.49706 -0.16279 -0.28926 -0.30982 -0.06296 85 4XX -0.19134 -0.03665 -0.04929 -0.01634 -0.01638 86 4YY -0.14194 0.00677 0.04348 -0.10198 -0.02364 87 4ZZ 0.31692 0.07781 -0.04163 0.10147 0.02999 88 4XY 0.17782 -0.01882 0.14244 0.00251 -0.00837 89 4XZ 0.08879 0.00781 -0.02218 0.02962 -0.00270 90 4YZ 0.04738 -0.05935 0.03039 -0.04503 -0.02823 91 7 H 1S 0.12094 -0.01519 -0.00922 0.01747 0.00369 92 2S -0.40323 -0.00167 -0.13124 -0.08970 0.03046 93 8 H 1S -0.04774 -0.00820 -0.04934 -0.04262 -0.00119 94 2S 0.04718 -0.02365 -0.06048 -0.05315 -0.03991 95 9 H 1S 0.04775 -0.00819 0.04933 0.04262 -0.00123 96 2S -0.04715 -0.02372 0.06049 0.05311 -0.04000 97 10 H 1S -0.12091 -0.01527 0.00924 -0.01746 0.00369 98 2S 0.40323 -0.00142 0.13126 0.08973 0.03044 99 11 H 1S 0.10433 0.00503 0.00491 0.00118 -0.00085 100 2S -0.36897 0.02745 -0.07087 -0.05301 0.00966 101 12 H 1S -0.10434 0.00497 -0.00491 -0.00118 -0.00085 102 2S 0.36893 0.02767 0.07085 0.05302 0.00965 103 13 C 1S 0.01732 0.02571 -0.10055 -0.00372 0.02889 104 2S -0.00463 -0.06336 -0.63353 -0.20428 -0.20204 105 2PX -0.02879 -0.22957 0.24534 0.13261 -0.32600 106 2PY 0.27660 -0.17635 -0.24860 0.23396 -0.09482 107 2PZ 0.02604 -0.18636 0.01824 0.07553 -0.23189 108 3S -0.62391 -0.64803 5.69039 0.65183 -0.96189 109 3PX 0.14742 -0.23307 0.84042 0.12280 -0.41101 110 3PY 0.65892 -0.15139 -2.19829 -0.18074 -0.30214 111 3PZ 0.16971 -0.24481 1.97502 0.39321 -0.33860 112 4XX 0.38241 0.02201 -0.14757 0.16399 -0.23952 113 4YY -0.60721 -0.04227 0.44201 -0.44578 0.21222 114 4ZZ 0.10276 0.01681 -0.14844 0.30435 -0.04884 115 4XY -0.04837 -0.21674 -0.03094 -0.44370 -0.14545 116 4XZ -0.09791 -0.22497 0.35914 0.19020 -0.38417 117 4YZ 0.21458 -0.23307 -0.20360 -0.54166 -0.09522 118 14 C 1S -0.01733 0.02570 0.10055 0.00374 0.02889 119 2S 0.00466 -0.06334 0.63349 0.20408 -0.20221 120 2PX 0.02897 -0.22955 -0.24534 -0.13290 -0.32585 121 2PY 0.27650 0.17650 -0.24863 0.23403 0.09463 122 2PZ -0.02594 -0.18637 -0.01822 -0.07575 -0.23182 123 3S 0.62428 -0.64778 -5.69039 -0.65267 -0.96117 124 3PX -0.14729 -0.23325 -0.84041 -0.12314 -0.41091 125 3PY 0.65881 0.15176 -2.19827 -0.18047 0.30237 126 3PZ -0.16964 -0.24502 -1.97485 -0.39347 -0.33826 127 4XX -0.38242 0.02177 0.14754 -0.16422 -0.23939 128 4YY 0.60725 -0.04189 -0.44199 0.44594 0.21190 129 4ZZ -0.10276 0.01675 0.14847 -0.30434 -0.04859 130 4XY -0.04849 0.21670 -0.03099 -0.44354 0.14580 131 4XZ 0.09804 -0.22493 -0.35910 -0.19050 -0.38399 132 4YZ 0.21439 0.23322 -0.20354 -0.54161 0.09570 133 15 H 1S 0.19025 -0.04257 -0.15248 -0.32092 0.04720 134 2S -0.17924 0.04738 0.67154 0.26505 0.01355 135 16 H 1S -0.19022 -0.04271 0.15245 0.32094 0.04690 136 2S 0.17918 0.04747 -0.67145 -0.26501 0.01380 137 17 H 1S -0.15924 0.03395 -0.04607 0.00626 0.03491 138 2S -0.02308 -0.04114 -0.01943 -0.03655 -0.02675 139 18 H 1S 0.15922 0.03407 0.04608 -0.00623 0.03495 140 2S 0.02308 -0.04115 0.01939 0.03652 -0.02681 141 19 C 1S 0.00000 0.02963 0.00000 -0.00003 -0.07565 142 2S -0.00001 -0.04873 0.00003 0.00012 0.24781 143 2PX 0.00001 0.10809 -0.00001 -0.00018 -0.41021 144 2PY 0.32335 0.00012 0.68799 -0.28796 0.00015 145 2PZ 0.00000 0.03158 -0.00003 -0.00005 -0.13372 146 3S 0.00008 -0.80420 -0.00002 0.00089 2.09082 147 3PX 0.00005 0.01689 0.00001 -0.00021 -0.48069 148 3PY 0.36167 0.00012 0.41776 -0.31169 0.00016 149 3PZ 0.00000 -0.00430 0.00002 -0.00005 -0.13882 150 4XX -0.00016 0.49018 -0.00001 -0.00005 -0.14643 151 4YY 0.00020 -0.73189 0.00000 0.00023 0.57312 152 4ZZ -0.00005 0.30946 0.00000 -0.00020 -0.45020 153 4XY -0.37871 -0.00014 -0.64639 0.27628 -0.00013 154 4XZ -0.00003 0.07898 0.00001 0.00001 0.03942 155 4YZ -0.21393 -0.00004 -0.24215 -0.02123 -0.00004 156 20 O 1S 0.01468 -0.04985 0.04006 -0.02617 0.00110 157 2S 0.26083 -0.36207 0.94369 0.06553 -0.02146 158 2PX 0.01765 0.00626 -0.05332 -0.03047 0.04153 159 2PY 0.02372 -0.07158 -0.04092 -0.03661 -0.04495 160 2PZ 0.01769 -0.00742 -0.00702 -0.02098 0.02912 161 3S -0.82429 1.47183 -3.20301 0.03591 0.05330 162 3PX -0.14420 -0.21243 0.49544 0.33308 -1.16844 163 3PY 0.28293 -0.22298 1.09304 0.06629 0.40317 164 3PZ -0.00194 -0.21679 0.26995 0.14360 -0.74072 165 4XX 0.04761 0.43924 -0.08280 -0.00734 0.13002 166 4YY -0.17846 -0.49120 -0.28932 -0.16285 -0.29247 167 4ZZ 0.09569 -0.15897 0.39863 -0.01195 0.23139 168 4XY 0.21364 -0.17137 0.17560 -0.45684 0.72897 169 4XZ -0.04540 0.50876 -0.22187 0.15618 0.27745 170 4YZ -0.02063 -0.04622 0.02979 -0.26795 0.42529 171 21 O 1S -0.01465 -0.04986 -0.04006 0.02617 0.00108 172 2S -0.26071 -0.36228 -0.94366 -0.06554 -0.02142 173 2PX -0.01766 0.00625 0.05331 0.03050 0.04151 174 2PY 0.02367 0.07159 -0.04092 -0.03657 0.04498 175 2PZ -0.01769 -0.00743 0.00703 0.02100 0.02911 176 3S 0.82368 1.47249 3.20290 -0.03587 0.05335 177 3PX 0.14439 -0.21235 -0.49539 -0.33408 -1.16808 178 3PY 0.28292 0.22319 1.09299 0.06591 -0.40322 179 3PZ 0.00210 -0.21681 -0.27001 -0.14424 -0.74054 180 4XX -0.04789 0.43921 0.08279 0.00745 0.12998 181 4YY 0.17881 -0.49108 0.28931 0.16255 -0.29259 182 4ZZ -0.09563 -0.15905 -0.39862 0.01219 0.23140 183 4XY 0.21360 0.17153 0.17561 -0.45746 -0.72853 184 4XZ 0.04508 0.50879 0.22184 -0.15591 0.27759 185 4YZ -0.02064 0.04622 0.02974 -0.26831 -0.42502 186 22 H 1S 0.00003 -0.09588 0.00000 -0.00003 -0.05683 187 2S -0.00005 0.19039 0.00001 -0.00005 -0.12894 188 23 H 1S 0.00002 -0.06419 0.00000 0.00001 0.01019 189 2S -0.00004 0.18122 -0.00002 -0.00007 -0.17270 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13758 4.01190 4.12431 1 1 C 1S 0.00654 -0.05216 0.02002 0.02128 0.00029 2 2S -0.09689 -0.35656 -0.32908 -0.35004 -0.48754 3 2PX -0.12178 -0.00971 -0.02300 0.00071 -0.00826 4 2PY 0.12838 -0.00609 0.09202 0.01534 0.00345 5 2PZ -0.31020 0.10881 -0.17181 0.01094 0.03415 6 3S -0.71215 2.19424 -0.31022 0.34433 1.33319 7 3PX -0.58032 -0.09689 0.21516 -0.02627 0.03067 8 3PY 0.20486 -1.00322 0.07082 -0.22755 -0.79769 9 3PZ -1.32166 -0.06926 -0.12076 -0.14608 -0.02985 10 4XX 0.20198 0.04286 0.10827 0.15652 0.15438 11 4YY -0.06417 -0.29960 0.37302 0.12153 0.12477 12 4ZZ -0.21660 0.32961 -0.32759 0.15161 0.17944 13 4XY 0.24070 -0.02022 -0.00167 0.00232 -0.00903 14 4XZ 0.06492 0.27512 -0.27217 0.01693 0.08270 15 4YZ 0.56787 0.01052 0.00973 0.02037 -0.01426 16 2 C 1S 0.00079 0.04248 -0.01456 -0.00349 -0.01428 17 2S -0.02984 0.23132 0.15396 0.15361 0.53189 18 2PX -0.07580 -0.06209 0.06464 -0.01318 0.00693 19 2PY -0.12477 -0.03607 0.03847 -0.02595 0.00332 20 2PZ -0.08794 -0.08299 0.04296 -0.02070 -0.05049 21 3S -0.15503 -1.84666 0.02460 -0.26558 -1.18490 22 3PX -0.49727 -0.57163 -0.12185 -0.15411 -0.62708 23 3PY -0.75719 0.29836 0.13972 -0.01251 0.38958 24 3PZ -0.25189 -0.29487 0.04159 -0.08371 -0.13366 25 4XX -0.18938 -0.02245 0.00559 -0.07040 -0.17227 26 4YY 0.36487 -0.03020 0.00687 -0.03278 -0.20911 27 4ZZ -0.18379 0.05668 -0.13571 -0.05667 -0.19006 28 4XY -0.07611 -0.15461 0.18475 -0.01805 -0.00115 29 4XZ -0.22096 -0.11102 0.06736 -0.04177 -0.05872 30 4YZ -0.09468 -0.12365 0.17073 -0.00163 -0.00195 31 3 C 1S -0.00078 -0.04249 0.01456 -0.00349 0.01380 32 2S 0.02984 -0.23131 -0.15395 0.15358 -0.52888 33 2PX 0.07580 0.06209 -0.06463 -0.01317 -0.00692 34 2PY -0.12477 -0.03607 0.03848 0.02595 0.00339 35 2PZ 0.08793 0.08298 -0.04297 -0.02070 0.05047 36 3S 0.15504 1.84665 -0.02466 -0.26550 1.18617 37 3PX 0.49730 0.57159 0.12182 -0.15414 0.62681 38 3PY -0.75721 0.29837 0.13974 0.01250 0.38952 39 3PZ 0.25179 0.29498 -0.04156 -0.08369 0.13366 40 4XX 0.18936 0.02244 -0.00560 -0.07039 0.17035 41 4YY -0.36485 0.03020 -0.00689 -0.03277 0.20745 42 4ZZ 0.18380 -0.05669 0.13573 -0.05666 0.18817 43 4XY -0.07609 -0.15462 0.18475 0.01805 -0.00118 44 4XZ 0.22095 0.11102 -0.06736 -0.04176 0.05873 45 4YZ -0.09475 -0.12364 0.17071 0.00162 -0.00197 46 4 C 1S -0.00654 0.05216 -0.02002 0.02127 -0.00057 47 2S 0.09688 0.35654 0.32905 -0.35000 0.48932 48 2PX 0.12177 0.00970 0.02299 0.00071 0.00820 49 2PY 0.12835 -0.00608 0.09201 -0.01533 0.00359 50 2PZ 0.31020 -0.10880 0.17182 0.01095 -0.03400 51 3S 0.71218 -2.19426 0.31027 0.34432 -1.33269 52 3PX 0.58028 0.09690 -0.21518 -0.02621 -0.03079 53 3PY 0.20478 -1.00328 0.07079 0.22751 -0.79774 54 3PZ 1.32173 0.06914 0.12071 -0.14605 0.02953 55 4XX -0.20197 -0.04284 -0.10829 0.15649 -0.15538 56 4YY 0.06409 0.29961 -0.37301 0.12152 -0.12589 57 4ZZ 0.21668 -0.32962 0.32761 0.15159 -0.18024 58 4XY 0.24068 -0.02020 -0.00169 -0.00232 -0.00912 59 4XZ -0.06491 -0.27512 0.27216 0.01693 -0.08250 60 4YZ 0.56787 0.01057 0.00966 -0.02037 -0.01425 61 5 C 1S 0.00194 -0.03551 0.04244 0.01064 0.02399 62 2S -0.01622 0.24351 0.02676 -0.10570 -0.29604 63 2PX 0.06399 -0.00055 0.00423 0.01506 -0.03565 64 2PY 0.40654 0.03713 -0.05007 -0.00440 0.02154 65 2PZ 0.24607 -0.10820 0.05035 0.02213 -0.05308 66 3S -0.21736 1.38710 -1.17421 -0.05921 0.98251 67 3PX 0.16133 -0.34391 0.13338 0.01879 -0.10276 68 3PY 1.38265 0.31176 -0.32621 0.00330 0.27384 69 3PZ 0.97346 -0.63074 0.45275 0.03587 -0.48300 70 4XX -0.00477 -0.24495 0.22804 0.06172 0.06692 71 4YY 0.64546 0.23524 -0.28307 0.04544 0.22365 72 4ZZ -0.62295 -0.15403 0.09374 0.01977 0.19010 73 4XY -0.13854 0.05719 -0.14534 0.01290 0.00192 74 4XZ -0.18797 -0.05269 0.07163 -0.02766 0.03249 75 4YZ -0.36665 0.47094 -0.54526 -0.00451 0.02981 76 6 C 1S -0.00194 0.03551 -0.04244 0.01065 -0.02449 77 2S 0.01622 -0.24348 -0.02674 -0.10580 0.29952 78 2PX -0.06399 0.00055 -0.00423 0.01505 0.03560 79 2PY 0.40656 0.03712 -0.05006 0.00439 0.02138 80 2PZ -0.24604 0.10820 -0.05036 0.02213 0.05306 81 3S 0.21733 -1.38710 1.17421 -0.05916 -0.98129 82 3PX -0.16132 0.34389 -0.13340 0.01884 0.10288 83 3PY 1.38271 0.31172 -0.32616 -0.00331 0.27403 84 3PZ -0.97335 0.63076 -0.45277 0.03587 0.48319 85 4XX 0.00477 0.24494 -0.22804 0.06175 -0.06889 86 4YY -0.64541 -0.23530 0.28314 0.04549 -0.22552 87 4ZZ 0.62291 0.15409 -0.09381 0.01982 -0.19211 88 4XY -0.13856 0.05719 -0.14533 -0.01290 0.00192 89 4XZ 0.18796 0.05272 -0.07162 -0.02767 -0.03250 90 4YZ -0.36676 0.47090 -0.54523 0.00451 0.02982 91 7 H 1S 0.01990 0.12521 -0.16465 -0.01640 -0.00043 92 2S -0.04839 0.11941 0.09085 0.10147 0.20437 93 8 H 1S -0.01129 0.01644 0.00717 0.00453 0.00964 94 2S -0.03330 -0.02627 -0.06468 -0.02360 -0.18414 95 9 H 1S 0.01129 -0.01643 -0.00717 0.00452 -0.00944 96 2S 0.03330 0.02625 0.06467 -0.02363 0.18357 97 10 H 1S -0.01989 -0.12522 0.16464 -0.01642 0.00059 98 2S 0.04839 -0.11944 -0.09086 0.10145 -0.20464 99 11 H 1S 0.00508 0.21508 -0.21409 0.00760 -0.02679 100 2S -0.02162 0.06655 0.00730 -0.00073 0.14013 101 12 H 1S -0.00507 -0.21509 0.21409 0.00758 0.02697 102 2S 0.02162 -0.06654 -0.00730 -0.00073 -0.14065 103 13 C 1S -0.00368 0.05427 0.03787 0.00130 -0.08539 104 2S -0.00779 0.11692 0.14660 0.15149 0.86027 105 2PX -0.01489 -0.28868 -0.27666 -0.06701 -0.15711 106 2PY -0.01928 -0.18211 -0.14707 -0.04209 0.10559 107 2PZ -0.00818 -0.16412 -0.12568 0.02320 -0.05911 108 3S 0.26723 -2.62156 -2.09296 -0.95656 -2.92209 109 3PX 0.17793 -0.84709 -0.76647 -0.33920 -1.42632 110 3PY -0.16203 0.37569 0.22343 -0.07591 0.59855 111 3PZ 0.15801 -1.37831 -1.23545 -0.43858 -1.69752 112 4XX -0.01334 -0.19909 -0.17188 0.01447 -0.47113 113 4YY 0.04306 0.19518 0.14117 -0.01763 -0.53007 114 4ZZ -0.02467 0.01167 -0.04002 0.01140 -0.40046 115 4XY 0.08452 -0.33192 -0.31411 0.07764 0.00809 116 4XZ -0.00130 -0.35993 -0.34587 -0.05413 -0.15232 117 4YZ 0.10921 -0.26980 -0.22202 0.06954 0.01167 118 14 C 1S 0.00368 -0.05428 -0.03788 0.00130 0.08484 119 2S 0.00778 -0.11689 -0.14657 0.15144 -0.85674 120 2PX 0.01488 0.28867 0.27665 -0.06700 0.15696 121 2PY -0.01928 -0.18210 -0.14705 0.04211 0.10581 122 2PZ 0.00817 0.16413 0.12568 0.02320 0.05902 123 3S -0.26727 2.62164 2.09302 -0.95623 2.92334 124 3PX -0.17794 0.84713 0.76646 -0.33907 1.42635 125 3PY -0.16201 0.37569 0.22341 0.07604 0.59845 126 3PZ -0.15801 1.37832 1.23544 -0.43845 1.69735 127 4XX 0.01334 0.19909 0.17187 0.01448 0.46890 128 4YY -0.04305 -0.19522 -0.14120 -0.01759 0.52810 129 4ZZ 0.02466 -0.01167 0.04002 0.01142 0.39827 130 4XY 0.08452 -0.33191 -0.31409 -0.07763 0.00817 131 4XZ 0.00129 0.35996 0.34588 -0.05412 0.15223 132 4YZ 0.10922 -0.26980 -0.22202 -0.06952 0.01165 133 15 H 1S 0.08594 -0.13702 -0.10047 0.08415 0.01887 134 2S 0.01996 -0.20303 -0.21278 -0.07801 -0.50170 135 16 H 1S -0.08593 0.13702 0.10046 0.08414 -0.01862 136 2S -0.01994 0.20301 0.21274 -0.07794 0.50113 137 17 H 1S 0.02203 0.07011 0.10061 0.03223 0.12419 138 2S 0.02852 0.04641 -0.10954 -0.02982 -0.03729 139 18 H 1S -0.02204 -0.07011 -0.10060 0.03223 -0.12400 140 2S -0.02854 -0.04637 0.10956 -0.02983 0.03693 141 19 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00011 142 2S 0.00001 0.00000 0.00000 0.95553 -0.00050 143 2PX -0.00001 0.00000 0.00000 0.16550 0.00001 144 2PY 0.05141 0.24399 0.21449 0.00000 -0.05152 145 2PZ 0.00000 -0.00001 -0.00001 0.08563 0.00001 146 3S 0.00004 -0.00002 0.00000 -2.06870 -0.00101 147 3PX 0.00000 0.00001 0.00000 0.78667 0.00022 148 3PY 0.04748 0.62834 0.54872 -0.00003 -0.38785 149 3PZ -0.00001 -0.00003 -0.00003 0.18774 0.00019 150 4XX -0.00001 0.00000 0.00000 -0.59084 0.00036 151 4YY 0.00001 -0.00001 -0.00001 -0.37868 0.00041 152 4ZZ -0.00001 0.00001 0.00001 -0.54383 0.00041 153 4XY -0.03208 -0.31399 -0.27744 -0.00001 -0.11056 154 4XZ 0.00000 0.00001 0.00001 -0.03179 -0.00005 155 4YZ 0.00779 -0.13874 -0.12374 -0.00001 -0.00798 156 20 O 1S 0.00818 0.00901 0.00165 -0.39389 -0.40277 157 2S 0.02822 -0.37887 -0.31981 -0.40229 -0.63406 158 2PX 0.02231 0.01396 0.00488 0.04681 0.04919 159 2PY -0.00407 -0.02349 -0.02240 0.13948 0.16610 160 2PZ 0.00996 -0.01887 -0.01594 0.04421 0.03961 161 3S -0.23027 1.26255 1.14388 4.81488 5.56307 162 3PX -0.00835 -1.19369 -1.04631 -0.11570 -0.85433 163 3PY 0.05894 -0.01980 -0.00981 -0.97392 -0.87176 164 3PZ 0.01641 -0.65503 -0.58462 -0.16594 -0.61629 165 4XX -0.00292 0.35160 0.29807 -1.26884 -1.15526 166 4YY 0.03987 -0.25924 -0.24366 -1.17537 -1.26439 167 4ZZ 0.00589 0.19234 0.14298 -1.33776 -1.38014 168 4XY 0.03955 0.36770 0.32431 -0.09142 0.14426 169 4XZ -0.03678 0.33569 0.30785 0.08597 0.24447 170 4YZ 0.02817 0.19791 0.16634 -0.00709 0.11719 171 21 O 1S -0.00818 -0.00901 -0.00165 -0.39385 0.40272 172 2S -0.02822 0.37890 0.31982 -0.40223 0.63390 173 2PX -0.02230 -0.01396 -0.00489 0.04681 -0.04933 174 2PY -0.00406 -0.02349 -0.02240 -0.13946 0.16607 175 2PZ -0.00996 0.01886 0.01593 0.04421 -0.03967 176 3S 0.23024 -1.26260 -1.14388 4.81434 -5.56209 177 3PX 0.00830 1.19373 1.04632 -0.11564 0.85432 178 3PY 0.05891 -0.01979 -0.00979 0.97382 -0.87136 179 3PZ -0.01643 0.65507 0.58463 -0.16595 0.61615 180 4XX 0.00293 -0.35159 -0.29806 -1.26871 1.15525 181 4YY -0.03987 0.25924 0.24366 -1.17524 1.26423 182 4ZZ -0.00588 -0.19236 -0.14300 -1.33762 1.38007 183 4XY 0.03952 0.36771 0.32431 0.09144 0.14410 184 4XZ 0.03678 -0.33572 -0.30787 0.08595 -0.24425 185 4YZ 0.02815 0.19790 0.16633 0.00709 0.11706 186 22 H 1S 0.00000 0.00000 0.00000 0.21768 0.00002 187 2S 0.00000 0.00000 0.00000 -0.05423 0.00013 188 23 H 1S 0.00000 0.00000 0.00000 0.24394 -0.00001 189 2S 0.00000 0.00001 0.00001 0.04114 0.00009 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22312 4.28835 4.36076 4.37990 1 1 C 1S -0.10303 -0.11081 0.00690 0.03325 -0.19977 2 2S 0.63338 0.56282 -0.06323 -0.05313 0.75268 3 2PX -0.02043 -0.05661 -0.00893 -0.00105 -0.02357 4 2PY -0.04703 0.03489 -0.02492 0.01998 0.05243 5 2PZ 0.05365 -0.12200 0.04170 -0.05461 0.08302 6 3S 0.21348 0.58935 -0.18179 -0.07720 1.41545 7 3PX -0.02627 0.18221 0.07268 -0.08899 -0.07497 8 3PY -0.01156 -0.05870 -0.00200 0.01311 -0.65991 9 3PZ -0.05895 0.21455 0.05955 0.09847 0.04528 10 4XX -0.35840 -0.33475 0.04024 0.04398 -0.69443 11 4YY -0.40633 -0.44930 0.03329 0.11960 -0.64345 12 4ZZ -0.28638 -0.45918 0.10197 0.00838 -0.55286 13 4XY 0.03075 0.04268 -0.02453 0.02965 0.02057 14 4XZ 0.07295 0.01760 0.01911 0.00588 0.10662 15 4YZ -0.00645 0.11337 -0.04779 0.03079 -0.03357 16 2 C 1S -0.16666 -0.27395 -0.01266 0.03682 -0.14554 17 2S 1.05798 1.43474 0.08112 -0.21189 0.92166 18 2PX 0.00378 -0.02895 -0.00405 0.03258 -0.03211 19 2PY -0.02774 -0.00365 -0.00605 0.00005 0.04600 20 2PZ -0.00004 -0.01929 0.01522 -0.02699 -0.00129 21 3S 0.45351 1.16032 0.14644 -0.11258 0.17954 22 3PX -0.08580 0.06494 0.03718 -0.07526 -0.10584 23 3PY 0.03768 0.08212 0.05341 -0.01183 0.05405 24 3PZ -0.04821 0.02900 -0.03547 0.11934 -0.31033 25 4XX -0.67038 -1.04067 -0.04553 0.13862 -0.58037 26 4YY -0.57859 -0.90584 -0.04709 0.13121 -0.66272 27 4ZZ -0.66489 -1.02836 -0.05466 0.14420 -0.54408 28 4XY 0.00558 0.02544 0.00111 -0.01229 0.02347 29 4XZ 0.00035 0.03211 -0.01160 0.01209 0.02703 30 4YZ 0.00895 0.00801 0.00244 -0.00567 0.03006 31 3 C 1S -0.16671 -0.27395 -0.01265 0.03690 0.14552 32 2S 1.05953 1.43475 0.08097 -0.21230 -0.92157 33 2PX 0.00380 -0.02895 -0.00405 0.03260 0.03209 34 2PY 0.02773 0.00365 0.00605 -0.00001 0.04599 35 2PZ -0.00018 -0.01928 0.01523 -0.02700 0.00132 36 3S 0.45010 1.16030 0.14661 -0.11270 -0.17955 37 3PX -0.08762 0.06499 0.03727 -0.07530 0.10587 38 3PY -0.03882 -0.08211 -0.05332 0.01179 0.05402 39 3PZ -0.04856 0.02893 -0.03543 0.11953 0.31025 40 4XX -0.67088 -1.04068 -0.04546 0.13890 0.58031 41 4YY -0.57920 -0.90585 -0.04701 0.13153 0.66266 42 4ZZ -0.66544 -1.02836 -0.05459 0.14445 0.54402 43 4XY -0.00558 -0.02545 -0.00111 0.01231 0.02344 44 4XZ 0.00018 0.03211 -0.01159 0.01205 -0.02703 45 4YZ -0.00893 -0.00800 -0.00244 0.00570 0.03007 46 4 C 1S -0.10301 -0.11083 0.00690 0.03342 0.19970 47 2S 0.63188 0.56288 -0.06314 -0.05389 -0.75243 48 2PX -0.02046 -0.05660 -0.00893 -0.00105 0.02358 49 2PY 0.04702 -0.03488 0.02491 -0.01994 0.05243 50 2PZ 0.05374 -0.12200 0.04169 -0.05468 -0.08298 51 3S 0.21724 0.58951 -0.18199 -0.07821 -1.41516 52 3PX -0.02615 0.18220 0.07268 -0.08897 0.07504 53 3PY 0.01384 0.05873 0.00187 -0.01349 -0.65985 54 3PZ -0.05904 0.21458 0.05955 0.09841 -0.04539 55 4XX -0.35791 -0.33481 0.04021 0.04462 0.69426 56 4YY -0.40592 -0.44934 0.03325 0.12019 0.64322 57 4ZZ -0.28580 -0.45925 0.10193 0.00889 0.55269 58 4XY -0.03072 -0.04267 0.02453 -0.02965 0.02060 59 4XZ 0.07318 0.01760 0.01909 0.00581 -0.10663 60 4YZ 0.00647 -0.11337 0.04778 -0.03083 -0.03354 61 5 C 1S -0.19031 0.18108 -0.13465 0.18655 0.20242 62 2S 1.30298 -0.98162 0.76649 -0.99317 -1.24471 63 2PX -0.01586 -0.02948 -0.00634 0.02438 0.02509 64 2PY 0.05772 -0.05012 0.03795 -0.02331 0.15014 65 2PZ -0.00241 -0.11868 0.06638 -0.06853 -0.03157 66 3S 0.42633 -0.86354 0.39935 -0.66015 -0.30999 67 3PX 0.04835 0.03736 0.01643 -0.04643 -0.23233 68 3PY -0.06522 0.04971 0.01284 -0.00373 -0.07475 69 3PZ 0.06549 0.23159 -0.07157 0.11518 -0.35734 70 4XX -0.74221 0.69646 -0.51553 0.70893 0.78015 71 4YY -0.70207 0.61152 -0.47284 0.63346 0.97450 72 4ZZ -0.76260 0.75284 -0.54267 0.71445 0.76604 73 4XY 0.00399 0.02520 0.00238 -0.01241 -0.02199 74 4XZ -0.01017 0.01211 -0.02129 0.03391 -0.00281 75 4YZ -0.00260 0.04904 -0.01556 -0.00419 0.01325 76 6 C 1S -0.19025 0.18110 -0.13466 0.18637 -0.20255 77 2S 1.30221 -0.98175 0.76663 -0.99208 1.24539 78 2PX -0.01596 -0.02948 -0.00633 0.02436 -0.02511 79 2PY -0.05777 0.05011 -0.03795 0.02344 0.15014 80 2PZ -0.00257 -0.11868 0.06639 -0.06850 0.03162 81 3S 0.42917 -0.86354 0.39923 -0.65960 0.31038 82 3PX 0.04806 0.03734 0.01642 -0.04627 0.23237 83 3PY 0.06442 -0.04972 -0.01281 0.00354 -0.07481 84 3PZ 0.06412 0.23153 -0.07150 0.11538 0.35726 85 4XX -0.74206 0.69653 -0.51559 0.70823 -0.78065 86 4YY -0.70149 0.61163 -0.47294 0.63259 -0.97494 87 4ZZ -0.76210 0.75291 -0.54276 0.71378 -0.76653 88 4XY -0.00399 -0.02520 -0.00237 0.01239 -0.02200 89 4XZ -0.01008 0.01211 -0.02129 0.03391 0.00278 90 4YZ 0.00252 -0.04905 0.01557 0.00419 0.01322 91 7 H 1S 0.05966 0.04748 0.00785 -0.02031 0.08245 92 2S -0.08729 -0.12401 0.01699 0.03336 0.05225 93 8 H 1S 0.06814 0.08768 -0.00113 -0.02106 0.08581 94 2S -0.19199 -0.25764 0.00873 -0.04888 -0.15906 95 9 H 1S 0.06816 0.08769 -0.00114 -0.02112 -0.08579 96 2S -0.19253 -0.25762 0.00876 -0.04883 0.15910 97 10 H 1S 0.05965 0.04748 0.00785 -0.02037 -0.08242 98 2S -0.08670 -0.12402 0.01696 0.03337 -0.05229 99 11 H 1S 0.07595 -0.05787 0.06028 -0.08991 -0.04486 100 2S -0.19399 0.08325 -0.09690 0.16693 0.26630 101 12 H 1S 0.07588 -0.05788 0.06029 -0.08987 0.04493 102 2S -0.19360 0.08328 -0.09692 0.16672 -0.26641 103 13 C 1S -0.18293 0.10058 0.09064 -0.27585 -0.12007 104 2S 1.20676 -0.54860 -0.32829 1.45180 0.95800 105 2PX -0.05550 0.00614 0.00600 -0.02186 -0.01402 106 2PY -0.07575 0.05438 -0.01795 -0.04589 0.08732 107 2PZ -0.02618 -0.00176 0.03051 -0.09477 -0.02030 108 3S 0.35806 -0.35456 -0.20620 1.13169 0.45458 109 3PX -0.00610 0.20474 -0.06656 -0.03523 0.26323 110 3PY 0.02672 -0.09968 0.20191 0.04246 0.02989 111 3PZ -0.07642 0.15658 -0.12830 0.19988 -0.05429 112 4XX -0.75686 0.37138 0.27109 -1.08551 -0.58614 113 4YY -0.66426 0.34405 0.26078 -0.94524 -0.65194 114 4ZZ -0.73850 0.40176 0.32045 -1.06045 -0.53377 115 4XY -0.02144 0.03174 0.01097 -0.03349 -0.03561 116 4XZ -0.03271 0.05197 -0.02879 -0.05813 -0.01299 117 4YZ 0.00119 0.01904 -0.02272 0.00513 -0.00504 118 14 C 1S -0.18316 0.10059 0.09065 -0.27575 0.12031 119 2S 1.20914 -0.54865 -0.32837 1.45099 -0.95924 120 2PX -0.05594 0.00615 0.00602 -0.02185 0.01403 121 2PY 0.07546 -0.05437 0.01796 0.04596 0.08729 122 2PZ -0.02634 -0.00177 0.03052 -0.09477 0.02038 123 3S 0.34974 -0.35472 -0.20593 1.13115 -0.45566 124 3PX -0.01018 0.20471 -0.06643 -0.03553 -0.26323 125 3PY -0.02844 0.09968 -0.20184 -0.04245 0.02994 126 3PZ -0.08130 0.15658 -0.12814 0.19987 0.05407 127 4XX -0.75816 0.37141 0.27114 -1.08501 0.58709 128 4YY -0.66571 0.34409 0.26084 -0.94469 0.65276 129 4ZZ -0.73960 0.40180 0.32050 -1.06000 0.53469 130 4XY 0.02142 -0.03174 -0.01098 0.03346 -0.03564 131 4XZ -0.03314 0.05196 -0.02878 -0.05813 0.01304 132 4YZ -0.00122 -0.01904 0.02272 -0.00514 -0.00504 133 15 H 1S 0.08549 -0.01538 -0.08032 0.09933 0.05362 134 2S -0.17815 0.25294 -0.01524 -0.23748 -0.12459 135 16 H 1S 0.08553 -0.01538 -0.08032 0.09929 -0.05369 136 2S -0.17960 0.25297 -0.01519 -0.23737 0.12478 137 17 H 1S 0.06622 0.07179 -0.00418 0.00006 0.02483 138 2S -0.15153 -0.27587 -0.06149 0.13366 -0.20286 139 18 H 1S 0.06659 0.07177 -0.00419 0.00007 -0.02483 140 2S -0.15162 -0.27589 -0.06147 0.13376 0.20278 141 19 C 1S 0.06783 -0.06128 -0.42860 -0.17076 0.00007 142 2S -0.26725 0.31169 2.39256 1.13174 -0.00047 143 2PX 0.01375 0.00845 0.14969 0.07006 -0.00003 144 2PY 0.00007 0.00000 0.00000 0.00000 0.00602 145 2PZ 0.00854 -0.01776 0.07131 0.00907 0.00000 146 3S -0.74322 0.52694 2.26319 0.82227 -0.00041 147 3PX 0.18684 -0.12201 -0.01972 0.02600 0.00002 148 3PY 0.00055 0.00002 -0.00001 0.00010 0.17740 149 3PZ 0.13627 0.02831 -0.14142 0.17686 -0.00009 150 4XX 0.20181 -0.22566 -1.67865 -0.75773 0.00032 151 4YY 0.24005 -0.23733 -1.86084 -0.78546 0.00033 152 4ZZ 0.23516 -0.22853 -1.60921 -0.67939 0.00028 153 4XY 0.00016 0.00000 -0.00001 0.00002 0.03132 154 4XZ -0.03823 0.01925 -0.03404 -0.05073 0.00002 155 4YZ 0.00001 0.00000 0.00001 0.00001 0.01152 156 20 O 1S -0.03014 0.02760 0.08770 0.05972 0.09831 157 2S -0.07631 0.07155 -0.03069 0.03483 0.08389 158 2PX -0.04510 0.03053 0.04021 -0.03319 -0.03980 159 2PY 0.01076 -0.00973 -0.06792 -0.05897 -0.05574 160 2PZ -0.01370 0.00788 0.01267 -0.02925 -0.01993 161 3S 0.51594 -0.50825 -0.92861 -0.87344 -1.11621 162 3PX -0.01323 0.04609 0.04694 0.07126 0.00073 163 3PY -0.16902 0.13685 -0.07227 0.02230 0.12710 164 3PZ -0.07403 0.05804 0.05941 -0.04041 0.01699 165 4XX -0.04423 0.05038 0.32243 0.29656 0.36359 166 4YY -0.09338 0.09542 0.51923 0.26102 0.33349 167 4ZZ -0.06730 0.06978 0.22707 0.23774 0.36649 168 4XY 0.04583 -0.04973 -0.18208 -0.03610 0.02552 169 4XZ 0.08189 -0.05308 0.02576 0.12291 0.04387 170 4YZ 0.04619 -0.03487 -0.07201 0.03684 0.02138 171 21 O 1S -0.03127 0.02759 0.08774 0.05960 -0.09839 172 2S -0.07811 0.07153 -0.03063 0.03471 -0.08396 173 2PX -0.04496 0.03053 0.04020 -0.03315 0.03983 174 2PY -0.01123 0.00972 0.06793 0.05891 -0.05580 175 2PZ -0.01358 0.00788 0.01266 -0.02923 0.01996 176 3S 0.53168 -0.50804 -0.92911 -0.87211 1.11729 177 3PX -0.01566 0.04607 0.04703 0.07120 -0.00083 178 3PY 0.17148 -0.13682 0.07219 -0.02214 0.12718 179 3PZ -0.07578 0.05803 0.05946 -0.04045 -0.01697 180 4XX -0.04749 0.05032 0.32253 0.29617 -0.36392 181 4YY -0.09694 0.09537 0.51935 0.26064 -0.33379 182 4ZZ -0.07119 0.06972 0.22718 0.23733 -0.36678 183 4XY -0.04624 0.04972 0.18210 0.03611 0.02549 184 4XZ 0.08258 -0.05308 0.02573 0.12288 -0.04397 185 4YZ -0.04652 0.03487 0.07200 -0.03683 0.02141 186 22 H 1S 0.02021 0.01057 0.05895 0.05652 -0.00002 187 2S 0.08289 -0.03960 -0.53075 -0.14948 0.00006 188 23 H 1S 0.00299 -0.00872 0.09799 0.01489 0.00000 189 2S 0.05666 -0.11180 -0.43838 -0.26356 0.00012 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87096 1 1 C 1S -0.32493 0.08605 0.02299 0.39277 2 2S 1.72557 -0.30501 -0.55042 -0.87379 3 2PX -0.00028 0.02471 0.00170 0.04533 4 2PY 0.10204 -0.06427 -0.03232 -0.21923 5 2PZ -0.01359 0.08250 0.04367 0.00576 6 3S 2.16764 -0.90216 -0.12134 -5.51925 7 3PX 0.01951 -0.15425 0.31105 -0.05238 8 3PY -0.23901 0.30460 0.00218 2.02327 9 3PZ -0.10244 -0.27111 0.03781 -0.03696 10 4XX -1.23476 0.21708 0.24281 1.19478 11 4YY -1.24397 0.31252 0.19373 1.21158 12 4ZZ -1.34423 0.40313 0.32814 1.30168 13 4XY -0.03540 -0.04849 -0.05220 0.04595 14 4XZ -0.10948 -0.03196 0.03955 0.05687 15 4YZ 0.01720 -0.10897 -0.02981 -0.00120 16 2 C 1S 0.15487 0.29139 -0.11663 -0.17100 17 2S -0.79106 -1.32778 0.58145 0.43143 18 2PX 0.05395 0.05424 -0.04243 0.02025 19 2PY 0.02485 -0.05013 0.01611 -0.00946 20 2PZ 0.05703 0.03210 -0.00605 -0.00108 21 3S -1.21241 -2.29869 1.01398 3.92804 22 3PX -0.17615 -0.15607 0.15128 0.65375 23 3PY -0.10619 0.32361 -0.04781 -0.64189 24 3PZ -0.15410 0.00265 -0.05636 0.74941 25 4XX 0.63456 1.02467 -0.43310 -0.51973 26 4YY 0.53340 1.17940 -0.50585 -0.59556 27 4ZZ 0.65529 1.01245 -0.42356 -0.54987 28 4XY 0.08113 0.00041 -0.03829 -0.09695 29 4XZ 0.08051 -0.02239 -0.03038 -0.06910 30 4YZ 0.07655 0.02105 0.00167 -0.09882 31 3 C 1S 0.15488 -0.29138 0.11663 0.17101 32 2S -0.79109 1.32773 -0.58143 -0.43146 33 2PX 0.05394 -0.05424 0.04243 -0.02025 34 2PY -0.02486 -0.05014 0.01611 -0.00945 35 2PZ 0.05703 -0.03210 0.00605 0.00108 36 3S -1.21254 2.29855 -1.01405 -3.92811 37 3PX -0.17614 0.15605 -0.15132 -0.65369 38 3PY 0.10619 0.32364 -0.04782 -0.64184 39 3PZ -0.15413 -0.00264 0.05634 -0.74956 40 4XX 0.63457 -1.02462 0.43309 0.51977 41 4YY 0.53344 -1.17936 0.50585 0.59560 42 4ZZ 0.65533 -1.01239 0.42356 0.54988 43 4XY -0.08113 0.00040 -0.03831 -0.09695 44 4XZ 0.08050 0.02239 0.03038 0.06908 45 4YZ -0.07657 0.02102 0.00168 -0.09882 46 4 C 1S -0.32495 -0.08610 -0.02302 -0.39277 47 2S 1.72558 0.30519 0.55059 0.87375 48 2PX -0.00028 -0.02471 -0.00171 -0.04533 49 2PY -0.10204 -0.06428 -0.03232 -0.21923 50 2PZ -0.01357 -0.08250 -0.04367 -0.00578 51 3S 2.16774 0.90248 0.12162 5.51933 52 3PX 0.01953 0.15429 -0.31105 0.05240 53 3PY 0.23905 0.30458 0.00223 2.02331 54 3PZ -0.10246 0.27108 -0.03781 0.03711 55 4XX -1.23481 -0.21722 -0.24294 -1.19475 56 4YY -1.24400 -0.31267 -0.19385 -1.21156 57 4ZZ -1.34424 -0.40329 -0.32829 -1.30167 58 4XY 0.03541 -0.04848 -0.05220 0.04596 59 4XZ -0.10947 0.03194 -0.03956 -0.05686 60 4YZ -0.01717 -0.10896 -0.02981 -0.00119 61 5 C 1S 0.01476 0.22772 0.18752 0.02364 62 2S -0.07448 -1.10178 -0.87608 -0.19532 63 2PX -0.03169 -0.02201 -0.00767 -0.03082 64 2PY -0.08351 0.08455 0.07765 -0.04056 65 2PZ -0.11329 -0.12292 -0.10413 -0.02170 66 3S -0.55714 -2.39782 -1.65068 -2.53678 67 3PX 0.04400 0.12171 0.00210 0.46816 68 3PY 0.08344 -0.40544 -0.52385 -0.14028 69 3PZ 0.18040 0.68152 0.22428 1.21917 70 4XX 0.06717 0.82486 0.66259 0.08840 71 4YY 0.09217 1.03231 0.86144 0.19236 72 4ZZ 0.16963 0.87009 0.71323 0.20346 73 4XY 0.02653 0.03947 -0.02521 0.04575 74 4XZ 0.03534 0.02944 0.03319 0.02865 75 4YZ 0.13439 0.09301 0.08397 0.13414 76 6 C 1S 0.01483 -0.22774 -0.18750 -0.02364 77 2S -0.07482 1.10184 0.87600 0.19531 78 2PX -0.03170 0.02201 0.00767 0.03082 79 2PY 0.08349 0.08456 0.07765 -0.04057 80 2PZ -0.11331 0.12292 0.10411 0.02170 81 3S -0.55755 2.39783 1.65046 2.53680 82 3PX 0.04401 -0.12173 -0.00211 -0.46813 83 3PY -0.08337 -0.40541 -0.52383 -0.14018 84 3PZ 0.18044 -0.68156 -0.22422 -1.21916 85 4XX 0.06741 -0.82491 -0.66249 -0.08840 86 4YY 0.09248 -1.03236 -0.86137 -0.19238 87 4ZZ 0.16985 -0.87012 -0.71313 -0.20345 88 4XY -0.02654 0.03947 -0.02521 0.04575 89 4XZ 0.03535 -0.02943 -0.03318 -0.02866 90 4YZ -0.13441 0.09298 0.08394 0.13414 91 7 H 1S 0.06098 -0.02979 -0.02733 -0.05775 92 2S -0.29865 0.01810 0.01170 -0.08152 93 8 H 1S -0.00551 -0.02201 0.00317 -0.13586 94 2S 0.14799 0.27660 -0.04657 -0.15713 95 9 H 1S -0.00550 0.02202 -0.00317 0.13585 96 2S 0.14800 -0.27657 0.04655 0.15716 97 10 H 1S 0.06098 0.02979 0.02733 0.05775 98 2S -0.29865 -0.01816 -0.01172 0.08154 99 11 H 1S 0.02603 -0.05784 -0.05290 -0.00953 100 2S 0.00583 0.03005 0.10348 -0.20094 101 12 H 1S 0.02601 0.05785 0.05289 0.00953 102 2S 0.00587 -0.03005 -0.10347 0.20092 103 13 C 1S 0.03358 -0.04654 0.31062 -0.18581 104 2S 0.05313 0.23150 -1.25872 0.07135 105 2PX -0.01410 0.00468 -0.00585 0.07541 106 2PY -0.01683 0.02110 -0.14753 0.04653 107 2PZ 0.00967 0.02965 0.10664 -0.04509 108 3S -0.59250 0.11300 -3.68944 4.80637 109 3PX -0.01177 -0.53481 -0.13454 0.43921 110 3PY -0.09404 0.21271 0.93525 -1.07449 111 3PZ -0.24080 -0.51672 -0.73558 1.72966 112 4XX 0.03746 -0.17781 1.10340 -0.39272 113 4YY 0.07344 -0.23332 1.31690 -0.58803 114 4ZZ 0.07168 -0.17546 1.09341 -0.47060 115 4XY 0.02966 -0.01088 -0.00410 0.00301 116 4XZ 0.01268 -0.05355 0.02106 0.01953 117 4YZ -0.01694 -0.02536 0.05677 -0.02250 118 14 C 1S 0.03359 0.04659 -0.31064 0.18578 119 2S 0.05312 -0.23169 1.25878 -0.07121 120 2PX -0.01409 -0.00469 0.00585 -0.07540 121 2PY 0.01683 0.02111 -0.14751 0.04652 122 2PZ 0.00968 -0.02964 -0.10663 0.04507 123 3S -0.59250 -0.11333 3.68953 -4.80634 124 3PX -0.01165 0.53482 0.13453 -0.43921 125 3PY 0.09402 0.21272 0.93522 -1.07444 126 3PZ -0.24077 0.51665 0.73549 -1.72957 127 4XX 0.03748 0.17797 -1.10344 0.39257 128 4YY 0.07345 0.23347 -1.31694 0.58792 129 4ZZ 0.07170 0.17564 -1.09346 0.47048 130 4XY -0.02966 -0.01088 -0.00410 0.00300 131 4XZ 0.01269 0.05355 -0.02106 -0.01954 132 4YZ 0.01694 -0.02537 0.05679 -0.02250 133 15 H 1S 0.02197 -0.08372 -0.05169 -0.00398 134 2S -0.00227 -0.33544 0.08726 0.23162 135 16 H 1S 0.02197 0.08371 0.05169 0.00399 136 2S -0.00227 0.33548 -0.08732 -0.23160 137 17 H 1S -0.01554 0.01870 -0.01554 -0.11006 138 2S 0.16933 0.32369 -0.21108 -0.09263 139 18 H 1S -0.01555 -0.01870 0.01554 0.11008 140 2S 0.16934 -0.32369 0.21110 0.09261 141 19 C 1S -0.04518 0.00001 0.00000 0.00001 142 2S 0.21440 -0.00004 0.00000 0.00000 143 2PX 0.05543 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00103 -0.02509 0.05383 145 2PZ 0.00667 0.00000 0.00000 0.00000 146 3S -0.03180 -0.00010 -0.00002 -0.00008 147 3PX 0.02935 0.00003 0.00001 0.00002 148 3PY 0.00000 0.06126 -0.10483 0.04683 149 3PZ 0.10203 -0.00002 -0.00001 0.00004 150 4XX -0.18210 0.00003 -0.00001 0.00001 151 4YY -0.15452 0.00003 0.00000 0.00001 152 4ZZ -0.17179 0.00003 0.00000 0.00001 153 4XY 0.00000 -0.00815 -0.02060 0.02146 154 4XZ 0.00265 0.00000 0.00000 -0.00001 155 4YZ 0.00000 0.01137 0.00285 0.00297 156 20 O 1S -0.05013 0.00616 -0.07061 0.14314 157 2S -0.11587 -0.04404 -0.10896 0.38786 158 2PX 0.01285 -0.02066 0.03438 -0.04987 159 2PY 0.01933 -0.01531 0.04153 -0.05879 160 2PZ 0.01893 0.00465 0.03697 -0.02491 161 3S 0.80728 0.22469 1.35909 -2.85337 162 3PX -0.10601 -0.10671 -0.14815 0.66254 163 3PY -0.15812 -0.03389 -0.16458 0.41692 164 3PZ -0.09109 -0.11112 -0.05951 0.29674 165 4XX -0.14926 0.06127 -0.26272 0.37546 166 4YY -0.12358 0.02445 -0.25067 0.46336 167 4ZZ -0.18355 0.04009 -0.27995 0.50519 168 4XY -0.01555 0.02518 -0.05488 -0.03118 169 4XZ 0.01551 0.02930 -0.11928 -0.01064 170 4YZ -0.00835 0.02746 -0.03855 -0.01412 171 21 O 1S -0.05011 -0.00619 0.07060 -0.14314 172 2S -0.11584 0.04399 0.10894 -0.38787 173 2PX 0.01284 0.02067 -0.03438 0.04986 174 2PY -0.01932 -0.01533 0.04153 -0.05878 175 2PZ 0.01893 -0.00465 -0.03697 0.02492 176 3S 0.80700 -0.22430 -1.35898 2.85344 177 3PX -0.10596 0.10667 0.14813 -0.66253 178 3PY 0.15808 -0.03382 -0.16454 0.41691 179 3PZ -0.09106 0.11113 0.05953 -0.29679 180 4XX -0.14920 -0.06136 0.26269 -0.37547 181 4YY -0.12351 -0.02453 0.25064 -0.46338 182 4ZZ -0.18348 -0.04018 0.27993 -0.50519 183 4XY 0.01556 0.02518 -0.05488 -0.03118 184 4XZ 0.01550 -0.02931 0.11929 0.01066 185 4YZ 0.00835 0.02747 -0.03856 -0.01412 186 22 H 1S 0.04391 0.00000 0.00000 0.00001 187 2S -0.00086 0.00000 0.00000 0.00002 188 23 H 1S 0.01818 0.00001 0.00000 0.00000 189 2S -0.07052 0.00002 0.00001 -0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05493 2 2S -0.06108 0.32600 3 2PX -0.00137 -0.00135 0.34896 4 2PY -0.00186 -0.00372 0.01259 0.41139 5 2PZ -0.00409 0.00570 0.03323 -0.01965 0.39185 6 3S -0.19677 0.28868 0.04142 0.00160 0.00461 7 3PX -0.00513 0.00814 0.20156 -0.02642 -0.03981 8 3PY 0.00719 0.00824 -0.02145 0.13271 -0.01204 9 3PZ 0.00797 -0.01694 -0.04362 0.00316 0.16555 10 4XX -0.01165 -0.01268 0.00008 -0.00550 -0.00825 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 -0.00298 14 4XZ -0.00268 0.00572 0.00067 -0.00586 -0.00628 15 4YZ 0.00106 -0.00231 -0.00357 0.00096 -0.01163 16 2 C 1S 0.01244 -0.02357 0.03607 0.02997 0.04416 17 2S -0.02396 0.03949 -0.07421 -0.05501 -0.09016 18 2PX -0.04791 0.10349 -0.10583 -0.09324 -0.15609 19 2PY -0.02374 0.04948 -0.08844 -0.03185 -0.07089 20 2PZ -0.04592 0.09405 -0.13906 -0.08289 -0.13091 21 3S 0.00574 0.02217 -0.05716 -0.11778 -0.11982 22 3PX -0.00940 0.03227 -0.05670 -0.04712 -0.07740 23 3PY -0.00508 0.00884 -0.04982 0.00332 -0.03349 24 3PZ -0.00844 0.03021 -0.07259 -0.04275 -0.05936 25 4XX -0.00124 0.00156 0.00791 -0.00282 -0.00508 26 4YY 0.00066 -0.00218 0.00160 0.00988 0.00164 27 4ZZ -0.00153 0.00225 -0.00636 -0.00273 0.00848 28 4XY -0.00307 0.00570 -0.00321 0.00243 -0.00650 29 4XZ -0.00455 0.00898 -0.00380 -0.00623 -0.00419 30 4YZ -0.00296 0.00534 -0.00633 0.00254 -0.00393 31 3 C 1S -0.00188 0.00452 -0.00258 -0.00947 -0.00507 32 2S 0.00482 -0.00915 0.01152 0.01815 0.01179 33 2PX 0.00233 -0.01074 0.01516 0.00543 0.01074 34 2PY 0.01008 -0.02605 0.02638 0.03533 0.01527 35 2PZ 0.00332 -0.00980 0.00895 0.00623 0.01170 36 3S -0.00249 -0.01275 -0.02497 0.07999 0.03944 37 3PX -0.00056 -0.00525 0.01175 0.00077 0.01384 38 3PY 0.00694 -0.02183 0.01114 0.05357 0.01823 39 3PZ -0.00007 -0.00678 0.00008 0.00806 0.01469 40 4XX 0.00016 -0.00042 -0.00365 0.00128 0.00196 41 4YY -0.00049 0.00081 0.00065 -0.00189 -0.00247 42 4ZZ -0.00026 0.00065 0.00200 -0.00081 -0.00116 43 4XY -0.00116 0.00266 -0.00330 -0.00360 -0.00442 44 4XZ 0.00026 -0.00086 0.00015 0.00083 0.00124 45 4YZ -0.00106 0.00215 -0.00485 -0.00279 -0.00362 46 4 C 1S -0.00459 0.00658 0.00371 -0.01012 -0.00313 47 2S 0.00658 -0.01954 -0.00845 0.02795 0.01042 48 2PX 0.00371 -0.00845 -0.10394 0.02503 0.03147 49 2PY 0.01012 -0.02795 -0.02504 0.03608 0.01683 50 2PZ -0.00313 0.01041 0.03147 -0.01683 -0.05690 51 3S 0.02759 -0.02935 -0.01388 0.03316 -0.02656 52 3PX 0.00343 -0.00831 -0.09452 0.02861 0.04064 53 3PY 0.01020 -0.00626 -0.00785 -0.01048 -0.02200 54 3PZ -0.00253 0.00977 0.02866 -0.01664 -0.04662 55 4XX -0.00044 -0.00028 -0.00117 0.00089 0.00130 56 4YY -0.00079 0.00055 0.00141 -0.00117 -0.00177 57 4ZZ -0.00044 -0.00001 0.00073 0.00036 0.00002 58 4XY -0.00018 0.00039 0.00017 -0.00082 -0.00109 59 4XZ 0.00002 0.00047 -0.00135 -0.00009 0.00096 60 4YZ 0.00037 -0.00055 -0.00099 0.00066 -0.00217 61 5 C 1S -0.00341 0.00799 0.00013 -0.01143 0.00945 62 2S 0.00805 -0.01931 0.00049 0.02691 -0.03038 63 2PX -0.00518 0.01249 -0.02110 -0.00683 0.01522 64 2PY 0.01241 -0.03302 0.00143 0.03368 -0.03576 65 2PZ -0.00307 0.00919 0.00884 -0.00518 0.01473 66 3S -0.00219 -0.01801 -0.00516 0.08499 0.04252 67 3PX 0.00079 0.00485 -0.02907 0.00005 -0.00316 68 3PY 0.00504 -0.01555 -0.01320 0.04884 0.01168 69 3PZ 0.00764 -0.00396 0.01655 0.00308 -0.04323 70 4XX -0.00014 0.00036 0.00090 -0.00028 -0.00088 71 4YY -0.00101 0.00208 0.00238 -0.00429 0.00262 72 4ZZ -0.00001 -0.00008 -0.00204 0.00059 0.00258 73 4XY 0.00018 -0.00030 0.00905 -0.00091 -0.00719 74 4XZ -0.00027 0.00062 0.00203 -0.00086 0.00004 75 4YZ 0.00211 -0.00444 -0.00466 0.00633 -0.00605 76 6 C 1S 0.01820 -0.03388 -0.01248 0.03914 -0.06920 77 2S -0.03656 0.06338 0.02889 -0.07810 0.14401 78 2PX 0.01017 -0.01982 0.18248 -0.00826 -0.15745 79 2PY -0.03660 0.07636 0.00837 -0.05067 0.15690 80 2PZ 0.07344 -0.14774 -0.12424 0.15364 -0.18242 81 3S 0.00947 0.01599 0.01396 -0.09104 0.06288 82 3PX -0.00716 0.00750 0.12105 -0.02349 -0.07218 83 3PY -0.00664 0.01372 -0.00595 0.00956 0.08828 84 3PZ 0.00572 -0.03329 -0.06025 0.05156 -0.01033 85 4XX 0.00197 -0.00391 -0.00460 0.00268 -0.00489 86 4YY 0.00121 -0.00333 -0.00045 0.01327 -0.00352 87 4ZZ -0.00362 0.00683 0.00425 -0.00905 -0.00331 88 4XY 0.00128 -0.00250 0.00553 -0.00056 -0.00434 89 4XZ -0.00125 0.00243 -0.00985 -0.00317 0.00244 90 4YZ 0.00482 -0.00896 -0.00406 -0.00230 -0.00890 91 7 H 1S -0.05974 0.11313 0.03569 0.26354 -0.01521 92 2S -0.01318 0.02654 0.02584 0.24292 0.00122 93 8 H 1S 0.00784 -0.02317 0.02370 0.00466 0.01466 94 2S 0.01198 -0.02844 0.06286 0.00792 0.01756 95 9 H 1S -0.00199 0.00839 -0.02438 -0.00437 -0.00381 96 2S -0.00265 0.00790 -0.03233 -0.01230 -0.00476 97 10 H 1S -0.00248 0.00754 0.00732 -0.00905 -0.00837 98 2S -0.00361 0.01354 0.02064 -0.02463 -0.02720 99 11 H 1S -0.00745 0.01733 -0.00073 -0.01537 0.03355 100 2S -0.01207 0.02472 -0.00395 -0.03065 0.06995 101 12 H 1S 0.01303 -0.02811 -0.00994 0.00382 -0.04387 102 2S 0.01856 -0.03297 -0.02491 -0.00036 -0.09600 103 13 C 1S -0.00178 0.00203 -0.01014 0.00432 0.00361 104 2S 0.00088 -0.01175 0.01512 -0.00318 -0.00712 105 2PX 0.00337 -0.00217 -0.09616 0.03273 0.05344 106 2PY 0.00036 -0.00341 0.02837 -0.01781 -0.01151 107 2PZ -0.00708 0.00896 0.08498 -0.02216 -0.05580 108 3S 0.01627 -0.00058 0.03824 -0.03809 0.00094 109 3PX -0.00364 0.00783 -0.05823 0.02307 0.04996 110 3PY -0.00003 -0.00570 0.03774 0.00623 -0.02707 111 3PZ 0.00155 0.00701 0.05985 -0.01613 -0.01995 112 4XX -0.00145 0.00260 0.00450 -0.00217 -0.00488 113 4YY -0.00025 -0.00060 -0.00146 0.00225 0.00099 114 4ZZ -0.00002 -0.00077 -0.00198 0.00006 0.00252 115 4XY 0.00060 -0.00158 -0.00189 -0.00082 0.00154 116 4XZ 0.00108 -0.00262 -0.00601 0.00199 0.00294 117 4YZ -0.00072 0.00176 0.00141 0.00062 -0.00120 118 14 C 1S -0.00087 0.00340 0.00345 -0.00462 -0.00223 119 2S 0.00284 -0.00361 -0.00871 0.00685 0.00600 120 2PX -0.00614 0.01795 0.00239 -0.00664 -0.00500 121 2PY 0.00131 -0.00281 -0.01762 0.01472 0.00876 122 2PZ 0.00598 -0.01530 -0.01206 0.00694 0.00835 123 3S -0.00273 -0.01790 -0.00114 0.04083 -0.00819 124 3PX -0.00469 0.01285 0.00853 -0.00807 -0.02081 125 3PY -0.00257 -0.00144 0.01041 0.01209 -0.01393 126 3PZ 0.00230 -0.01589 -0.00856 0.00736 -0.00722 127 4XX -0.00010 0.00008 -0.00067 -0.00035 0.00020 128 4YY 0.00014 -0.00011 0.00040 0.00008 -0.00049 129 4ZZ -0.00016 0.00093 -0.00007 -0.00083 -0.00005 130 4XY 0.00029 -0.00009 -0.00546 0.00217 0.00308 131 4XZ -0.00012 0.00031 0.00234 -0.00092 -0.00171 132 4YZ -0.00042 0.00030 0.00522 -0.00158 -0.00311 133 15 H 1S 0.00589 -0.01361 -0.02038 0.00124 0.02040 134 2S 0.00655 -0.01226 -0.04792 0.01064 0.04126 135 16 H 1S -0.00232 0.00538 0.01953 -0.00855 -0.01188 136 2S -0.00405 0.00722 0.03565 -0.01617 -0.03080 137 17 H 1S 0.00836 -0.01923 0.00782 0.00216 0.03479 138 2S 0.01324 -0.02578 -0.00585 0.01064 0.08285 139 18 H 1S -0.00412 0.01082 -0.00464 -0.01089 -0.01587 140 2S -0.00540 0.01200 -0.00030 -0.02098 -0.02861 141 19 C 1S 0.00027 0.00024 -0.00298 0.00030 0.00114 142 2S -0.00037 -0.00033 0.00787 -0.00138 -0.00187 143 2PX 0.00136 -0.00248 -0.01145 0.00154 0.00334 144 2PY -0.00231 0.00450 0.02132 -0.00325 -0.00770 145 2PZ -0.00019 0.00111 -0.00274 0.00073 0.00114 146 3S -0.00011 -0.00143 0.01460 -0.00082 -0.00542 147 3PX 0.00091 -0.00222 -0.00299 0.00133 0.00394 148 3PY -0.00177 0.00297 0.02401 -0.00634 -0.01165 149 3PZ 0.00032 -0.00114 -0.01039 0.00087 0.00566 150 4XX 0.00038 -0.00037 -0.00278 0.00051 0.00110 151 4YY -0.00008 0.00011 0.00156 -0.00022 -0.00039 152 4ZZ -0.00012 0.00031 0.00053 -0.00017 -0.00010 153 4XY -0.00018 0.00052 0.00176 -0.00062 -0.00084 154 4XZ -0.00032 0.00043 0.00163 -0.00015 -0.00077 155 4YZ 0.00046 -0.00087 -0.00279 0.00053 0.00119 156 20 O 1S -0.00086 0.00337 0.01007 -0.00119 -0.00238 157 2S 0.00268 -0.00668 -0.02195 0.00203 0.00742 158 2PX -0.00889 0.01757 0.06629 -0.01290 -0.02473 159 2PY 0.00038 0.00093 0.00084 -0.00424 -0.00146 160 2PZ 0.00866 -0.01317 -0.06209 0.01558 0.02922 161 3S 0.00061 -0.01746 -0.05590 0.00874 0.00523 162 3PX -0.00484 0.01409 0.05227 -0.01129 -0.01699 163 3PY -0.00011 0.00345 0.00650 -0.00475 -0.00072 164 3PZ 0.00749 -0.00983 -0.05298 0.01507 0.02889 165 4XX -0.00003 0.00044 0.00442 -0.00134 -0.00168 166 4YY 0.00025 0.00059 -0.00046 0.00067 0.00094 167 4ZZ 0.00030 0.00092 -0.00040 -0.00037 0.00115 168 4XY 0.00038 -0.00095 -0.00295 0.00044 0.00067 169 4XZ 0.00027 -0.00084 -0.00236 0.00032 0.00077 170 4YZ -0.00036 0.00061 0.00133 0.00013 -0.00079 171 21 O 1S 0.00002 -0.00145 -0.00291 0.00133 0.00101 172 2S -0.00038 0.00284 0.00860 -0.00304 -0.00527 173 2PX 0.00122 -0.00718 -0.00222 0.00519 0.00202 174 2PY -0.00050 0.00170 0.00767 -0.00657 -0.00397 175 2PZ -0.00102 0.00620 -0.00801 0.00389 0.00418 176 3S 0.00101 0.00704 0.01488 -0.00944 0.00560 177 3PX 0.00035 -0.00720 0.00157 0.00442 -0.00312 178 3PY -0.00002 0.00141 0.00583 -0.00675 -0.00124 179 3PZ -0.00184 0.00706 -0.00302 0.00182 -0.00072 180 4XX 0.00036 -0.00081 -0.00128 0.00060 0.00032 181 4YY -0.00018 -0.00013 0.00076 0.00003 -0.00104 182 4ZZ -0.00033 0.00024 0.00126 -0.00029 -0.00124 183 4XY -0.00006 -0.00026 0.00034 -0.00010 -0.00031 184 4XZ -0.00003 0.00020 0.00061 -0.00015 -0.00021 185 4YZ -0.00003 0.00005 0.00071 -0.00019 -0.00044 186 22 H 1S 0.00153 -0.00249 -0.01279 0.00197 0.00486 187 2S 0.00193 -0.00161 -0.02778 0.00339 0.00985 188 23 H 1S -0.00090 0.00132 0.00532 -0.00104 -0.00240 189 2S -0.00194 0.00386 0.01249 -0.00334 -0.00852 6 7 8 9 10 6 3S 0.29353 7 3PX 0.03134 0.13458 8 3PY -0.00441 -0.02086 0.05435 9 3PZ -0.02128 -0.05105 0.00139 0.08689 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 0.00000 -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 C 1S 0.00108 0.00169 0.00483 0.00524 -0.00217 17 2S 0.01380 -0.01259 -0.01501 -0.01805 0.00325 18 2PX 0.06880 -0.04390 -0.00852 -0.05917 -0.00835 19 2PY 0.03174 -0.03957 -0.01131 -0.02975 0.00373 20 2PZ 0.09339 -0.03897 -0.01734 -0.04186 0.00582 21 3S -0.00960 0.01345 -0.02718 -0.03146 0.00542 22 3PX 0.01393 -0.02374 -0.00357 -0.02816 -0.00302 23 3PY 0.00117 -0.02541 -0.00175 -0.00868 0.00205 24 3PZ 0.02438 -0.02246 -0.00470 -0.01694 0.00314 25 4XX 0.00363 0.00668 -0.00209 -0.00403 0.00072 26 4YY -0.00155 -0.00045 0.00350 0.00121 -0.00030 27 4ZZ -0.00028 -0.00567 -0.00006 0.00431 -0.00057 28 4XY 0.00384 -0.00178 0.00226 -0.00329 -0.00043 29 4XZ 0.00794 -0.00103 -0.00120 -0.00202 -0.00031 30 4YZ 0.00518 -0.00284 0.00178 -0.00106 0.00007 31 3 C 1S 0.00063 -0.00005 -0.00297 -0.00497 0.00045 32 2S -0.00690 0.00390 0.00873 0.00965 -0.00095 33 2PX 0.01494 0.01466 -0.02169 0.02705 -0.00047 34 2PY -0.02630 0.01498 0.01261 0.01784 -0.00244 35 2PZ -0.01129 0.00689 -0.01256 0.01018 -0.00109 36 3S -0.00945 -0.02906 0.02681 0.03637 -0.00264 37 3PX 0.01044 0.00963 -0.01197 0.01673 0.00002 38 3PY -0.01953 0.00004 0.01613 0.01327 -0.00159 39 3PZ -0.00764 0.00018 -0.00304 0.01047 -0.00061 40 4XX -0.00068 -0.00402 0.00000 0.00058 -0.00003 41 4YY 0.00049 0.00173 -0.00037 -0.00042 0.00006 42 4ZZ 0.00034 0.00215 0.00033 -0.00125 0.00010 43 4XY 0.00074 -0.00167 0.00002 -0.00246 -0.00019 44 4XZ -0.00067 0.00003 -0.00076 0.00127 -0.00006 45 4YZ 0.00239 -0.00205 -0.00053 -0.00114 0.00022 46 4 C 1S 0.02759 0.00343 -0.01020 -0.00253 -0.00044 47 2S -0.02935 -0.00831 0.00626 0.00977 -0.00028 48 2PX -0.01387 -0.09452 0.00785 0.02867 -0.00117 49 2PY -0.03316 -0.02861 -0.01048 0.01664 -0.00089 50 2PZ -0.02657 0.04064 0.02201 -0.04661 0.00130 51 3S -0.04354 -0.01187 0.00696 -0.00803 0.00016 52 3PX -0.01186 -0.08214 0.00689 0.03537 -0.00162 53 3PY -0.00696 -0.00690 -0.01224 -0.00961 0.00008 54 3PZ -0.00803 0.03537 0.00961 -0.03040 0.00069 55 4XX 0.00016 -0.00162 -0.00008 0.00069 0.00004 56 4YY 0.00058 0.00113 0.00026 -0.00130 -0.00005 57 4ZZ 0.00039 0.00100 0.00042 0.00006 0.00011 58 4XY 0.00050 -0.00039 -0.00061 -0.00089 0.00008 59 4XZ 0.00045 -0.00136 -0.00046 0.00148 -0.00005 60 4YZ -0.00199 -0.00057 0.00084 -0.00190 0.00002 61 5 C 1S 0.00707 0.00155 -0.00344 0.00614 0.00018 62 2S -0.01923 -0.00072 0.00954 -0.01691 -0.00032 63 2PX 0.03007 -0.03302 -0.01632 0.02828 -0.00004 64 2PY -0.02492 -0.01268 -0.00508 -0.02793 -0.00146 65 2PZ 0.04787 0.01350 -0.00176 0.01867 0.00054 66 3S -0.00699 -0.02003 0.02323 0.02046 -0.00182 67 3PX 0.00547 -0.02961 -0.00540 0.01332 -0.00031 68 3PY -0.01195 -0.02142 0.00733 0.00761 -0.00178 69 3PZ 0.00647 0.02113 0.00345 -0.02031 0.00101 70 4XX 0.00071 0.00118 0.00002 -0.00014 0.00010 71 4YY 0.00177 0.00133 -0.00120 -0.00025 -0.00014 72 4ZZ 0.00061 -0.00192 -0.00061 0.00243 0.00001 73 4XY -0.00034 0.00702 -0.00063 -0.00475 0.00025 74 4XZ 0.00094 0.00233 -0.00008 0.00025 0.00002 75 4YZ -0.00699 -0.00236 0.00322 -0.00245 0.00016 76 6 C 1S -0.01204 0.00123 0.01122 -0.01450 0.00275 77 2S 0.03990 -0.00105 -0.02913 0.03845 -0.00570 78 2PX -0.00233 0.13403 -0.01794 -0.08771 0.00647 79 2PY 0.05280 -0.00031 -0.00611 0.07191 -0.00276 80 2PZ -0.16227 -0.05752 0.06277 -0.04940 0.00709 81 3S -0.02058 0.00535 -0.01666 0.00407 -0.00163 82 3PX 0.01949 0.08767 -0.01808 -0.04373 0.00328 83 3PY 0.00713 -0.01720 0.00191 0.04173 -0.00219 84 3PZ -0.03123 -0.03954 0.01565 0.00714 0.00056 85 4XX -0.00338 -0.00206 0.00127 -0.00047 0.00031 86 4YY -0.00245 -0.00142 0.00390 -0.00120 -0.00012 87 4ZZ 0.00650 0.00442 -0.00289 -0.00262 0.00007 88 4XY -0.00289 0.00489 0.00013 -0.00337 0.00022 89 4XZ -0.00010 -0.00561 0.00002 0.00237 -0.00014 90 4YZ -0.01073 -0.00132 -0.00060 -0.00332 0.00052 91 7 H 1S 0.11156 0.00248 0.08502 -0.01080 -0.00811 92 2S 0.03260 -0.00816 0.07297 0.00334 -0.00547 93 8 H 1S -0.01004 0.02696 -0.01210 0.00690 0.00852 94 2S -0.00441 0.04470 -0.01397 -0.00203 0.00744 95 9 H 1S -0.00714 -0.02215 0.00996 -0.01260 -0.00032 96 2S -0.00383 -0.02883 0.00251 -0.01211 -0.00043 97 10 H 1S 0.00683 0.00885 0.00887 -0.00707 0.00003 98 2S 0.01579 0.02052 0.00300 -0.01990 0.00000 99 11 H 1S 0.03976 -0.00069 -0.00619 0.02891 -0.00008 100 2S 0.04600 -0.00681 -0.01435 0.04555 -0.00094 101 12 H 1S -0.05137 0.00536 0.00706 -0.01816 0.00274 102 2S -0.05570 0.00627 0.00967 -0.03605 0.00426 103 13 C 1S 0.00644 0.00004 0.00140 0.00539 -0.00117 104 2S -0.00116 0.00216 -0.00541 -0.00889 0.00202 105 2PX 0.00328 -0.06338 0.00958 0.04567 -0.00413 106 2PY -0.00310 0.01664 0.00035 -0.02345 0.00259 107 2PZ 0.03656 0.06051 -0.02168 -0.04286 0.00356 108 3S 0.01385 0.01594 -0.01741 -0.01387 0.00247 109 3PX 0.00397 -0.04196 0.00784 0.03718 -0.00353 110 3PY -0.00071 0.02789 -0.00033 -0.02218 0.00196 111 3PZ 0.01977 0.03871 -0.01251 -0.02313 0.00187 112 4XX 0.00638 0.00377 -0.00275 -0.00391 -0.00016 113 4YY -0.00161 -0.00109 0.00074 0.00119 -0.00007 114 4ZZ -0.00388 -0.00145 0.00224 0.00186 0.00014 115 4XY 0.00038 -0.00156 -0.00189 0.00098 0.00005 116 4XZ -0.00235 -0.00458 0.00115 0.00211 0.00007 117 4YZ 0.00168 0.00232 0.00026 0.00021 -0.00008 118 14 C 1S -0.00191 0.00291 0.00119 -0.00259 0.00024 119 2S -0.00263 -0.00729 0.00026 0.00498 -0.00030 120 2PX -0.00498 0.01484 0.01266 0.00068 -0.00127 121 2PY -0.00301 -0.01430 -0.00282 0.01855 -0.00119 122 2PZ -0.00918 -0.02574 -0.00905 -0.00178 0.00139 123 3S -0.00973 -0.00299 0.00289 -0.00038 0.00013 124 3PX -0.00120 0.01711 0.00775 -0.00678 -0.00033 125 3PY -0.00634 0.01234 0.00361 -0.00139 0.00014 126 3PZ -0.00801 -0.01411 -0.00454 -0.00698 0.00142 127 4XX 0.00043 -0.00098 -0.00086 -0.00015 -0.00003 128 4YY 0.00088 0.00024 -0.00030 -0.00009 0.00002 129 4ZZ -0.00051 0.00054 0.00100 -0.00011 0.00000 130 4XY 0.00001 -0.00373 0.00080 0.00275 -0.00022 131 4XZ -0.00077 0.00234 0.00078 -0.00178 0.00009 132 4YZ 0.00202 0.00404 -0.00121 -0.00259 0.00017 133 15 H 1S -0.02748 -0.02253 0.01069 0.00693 0.00073 134 2S -0.03275 -0.04293 0.01625 0.02357 -0.00068 135 16 H 1S 0.00795 0.02138 0.00249 -0.01045 0.00033 136 2S 0.00730 0.03645 0.00298 -0.02163 0.00129 137 17 H 1S -0.03973 -0.00861 -0.00045 0.01726 -0.00315 138 2S -0.04434 -0.02827 0.00503 0.03715 -0.00458 139 18 H 1S 0.01433 0.00148 0.00439 -0.00934 0.00148 140 2S 0.01287 0.01140 0.00184 -0.01853 0.00239 141 19 C 1S -0.00368 -0.00193 0.00126 0.00180 0.00012 142 2S 0.00581 0.00376 -0.00123 -0.00621 -0.00003 143 2PX -0.01152 -0.00372 0.00221 0.01195 0.00057 144 2PY 0.01392 0.01391 0.00029 -0.01122 -0.00046 145 2PZ 0.00543 -0.00371 -0.00570 0.00117 -0.00027 146 3S 0.00443 0.00691 -0.00086 -0.00892 0.00036 147 3PX -0.00017 -0.00163 -0.00249 0.00283 0.00001 148 3PY 0.00331 0.01831 -0.00133 -0.01093 0.00026 149 3PZ -0.00744 -0.00652 0.00362 0.00589 0.00012 150 4XX -0.00272 -0.00166 0.00215 0.00123 0.00011 151 4YY 0.00080 0.00111 -0.00083 -0.00030 -0.00008 152 4ZZ 0.00178 0.00019 -0.00126 -0.00036 -0.00006 153 4XY -0.00033 0.00147 -0.00048 -0.00065 0.00003 154 4XZ 0.00332 0.00067 -0.00188 -0.00154 -0.00013 155 4YZ -0.00359 -0.00202 0.00136 0.00160 0.00013 156 20 O 1S 0.00144 0.00263 0.00207 -0.00641 0.00006 157 2S 0.00391 -0.00682 -0.00694 0.01294 -0.00007 158 2PX 0.04869 0.04551 -0.02806 -0.03116 -0.00328 159 2PY -0.02111 0.01179 -0.00718 0.01289 0.00016 160 2PZ -0.09210 -0.03824 0.05302 0.04299 0.00251 161 3S -0.02041 -0.02384 -0.00111 0.02508 -0.00019 162 3PX 0.04106 0.03457 -0.02404 -0.02366 -0.00191 163 3PY -0.00961 0.01157 -0.00613 0.00743 -0.00012 164 3PZ -0.06528 -0.03393 0.03854 0.03639 0.00158 165 4XX 0.00033 0.00300 -0.00034 -0.00159 0.00023 166 4YY 0.00178 -0.00115 0.00060 -0.00051 -0.00007 167 4ZZ 0.00200 -0.00059 -0.00102 0.00014 -0.00017 168 4XY -0.00204 -0.00209 0.00096 0.00127 0.00014 169 4XZ -0.00053 -0.00173 0.00002 0.00067 0.00003 170 4YZ 0.00375 0.00076 -0.00165 -0.00120 -0.00017 171 21 O 1S 0.00457 -0.00208 -0.00260 0.00092 -0.00012 172 2S -0.01158 0.00613 0.00614 -0.00469 0.00034 173 2PX 0.01282 -0.00674 -0.01518 0.00522 -0.00028 174 2PY -0.00841 0.00804 -0.00076 -0.00885 0.00028 175 2PZ -0.00223 0.00040 0.01151 0.00888 -0.00064 176 3S -0.00786 0.01128 0.00441 0.00202 -0.00003 177 3PX 0.00781 -0.00337 -0.01144 -0.00045 0.00008 178 3PY -0.00527 0.00637 -0.00116 -0.00584 0.00023 179 3PZ -0.00103 0.00407 0.00956 0.00422 -0.00059 180 4XX -0.00078 -0.00131 0.00004 0.00027 0.00006 181 4YY -0.00018 0.00066 0.00002 -0.00119 0.00002 182 4ZZ 0.00069 0.00124 -0.00035 -0.00071 -0.00001 183 4XY 0.00056 0.00016 -0.00050 -0.00023 0.00001 184 4XZ 0.00010 0.00064 0.00005 -0.00038 -0.00001 185 4YZ 0.00019 0.00054 0.00017 -0.00034 0.00004 186 22 H 1S -0.01619 -0.00530 0.01053 0.00920 0.00061 187 2S -0.02884 -0.01287 0.01947 0.01837 0.00067 188 23 H 1S 0.01210 0.00158 -0.00876 -0.00402 -0.00031 189 2S 0.02085 0.00651 -0.01474 -0.00778 -0.00056 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 C 1S 0.00156 -0.00143 -0.00238 -0.00437 -0.00280 17 2S -0.00345 0.00169 0.00462 0.00808 0.00538 18 2PX -0.00282 0.00375 0.00337 0.00315 0.00632 19 2PY -0.00944 0.00316 -0.00344 0.00565 -0.00256 20 2PZ -0.00290 -0.00993 0.00553 0.00345 0.00441 21 3S -0.00724 0.00263 0.00422 0.01029 0.00641 22 3PX -0.00228 0.00258 0.00160 0.00109 0.00361 23 3PY -0.00365 0.00115 -0.00156 0.00311 -0.00078 24 3PZ -0.00214 -0.00367 0.00259 0.00117 0.00221 25 4XX -0.00025 -0.00050 -0.00023 0.00024 -0.00007 26 4YY 0.00084 -0.00035 0.00017 -0.00032 0.00012 27 4ZZ -0.00041 0.00080 -0.00011 -0.00005 -0.00032 28 4XY 0.00024 -0.00003 0.00014 0.00001 0.00019 29 4XZ -0.00014 -0.00018 0.00017 0.00018 0.00010 30 4YZ 0.00018 -0.00051 0.00025 -0.00001 0.00011 31 3 C 1S -0.00142 0.00046 -0.00079 0.00011 -0.00080 32 2S 0.00319 -0.00115 0.00142 -0.00021 0.00154 33 2PX 0.00069 -0.00134 0.00048 0.00108 0.00075 34 2PY 0.00808 -0.00239 0.00547 -0.00207 0.00493 35 2PZ 0.00084 -0.00022 0.00059 0.00078 0.00059 36 3S 0.00575 -0.00201 0.00198 -0.00035 0.00156 37 3PX -0.00023 -0.00031 0.00015 0.00028 0.00036 38 3PY 0.00556 -0.00155 0.00250 -0.00257 0.00195 39 3PZ 0.00032 0.00032 0.00042 0.00025 0.00007 40 4XX -0.00010 0.00014 -0.00020 -0.00013 -0.00011 41 4YY 0.00009 -0.00005 0.00026 0.00024 0.00023 42 4ZZ -0.00023 0.00001 -0.00012 0.00004 -0.00014 43 4XY -0.00016 0.00019 0.00005 0.00006 0.00017 44 4XZ 0.00006 -0.00004 0.00001 0.00006 0.00001 45 4YZ -0.00012 -0.00025 0.00011 0.00007 0.00011 46 4 C 1S -0.00079 -0.00044 0.00018 0.00002 -0.00037 47 2S 0.00055 -0.00001 -0.00039 0.00047 0.00055 48 2PX 0.00141 0.00073 -0.00017 -0.00135 0.00099 49 2PY 0.00117 -0.00036 -0.00082 0.00009 0.00066 50 2PZ -0.00177 0.00002 0.00109 0.00096 0.00217 51 3S 0.00058 0.00039 -0.00049 0.00045 0.00199 52 3PX 0.00113 0.00100 0.00039 -0.00136 0.00057 53 3PY -0.00026 -0.00042 -0.00061 0.00046 0.00084 54 3PZ -0.00130 0.00006 0.00089 0.00148 0.00190 55 4XX -0.00005 0.00011 -0.00008 -0.00005 -0.00002 56 4YY 0.00037 -0.00018 0.00010 -0.00001 -0.00011 57 4ZZ -0.00018 0.00007 0.00000 -0.00011 0.00007 58 4XY -0.00010 0.00000 -0.00018 0.00011 -0.00008 59 4XZ -0.00001 -0.00011 -0.00011 0.00039 -0.00003 60 4YZ 0.00011 -0.00007 -0.00008 0.00003 -0.00021 61 5 C 1S -0.00185 0.00103 0.00017 0.00043 0.00123 62 2S 0.00428 -0.00218 -0.00048 -0.00068 -0.00226 63 2PX 0.00018 -0.00229 -0.00264 0.00707 0.00037 64 2PY 0.00989 -0.00349 -0.00132 -0.00076 -0.00717 65 2PZ -0.00142 0.00131 0.00153 -0.00333 0.00061 66 3S 0.00642 -0.00234 -0.00039 -0.00340 -0.00410 67 3PX 0.00066 -0.00170 -0.00147 0.00530 0.00031 68 3PY 0.00506 -0.00134 -0.00021 -0.00078 -0.00249 69 3PZ -0.00003 -0.00003 0.00093 -0.00191 0.00173 70 4XX -0.00018 0.00002 0.00005 0.00005 0.00019 71 4YY -0.00003 0.00017 -0.00007 0.00008 -0.00038 72 4ZZ -0.00025 0.00009 -0.00001 -0.00001 0.00028 73 4XY 0.00002 -0.00023 -0.00017 0.00047 0.00009 74 4XZ -0.00012 -0.00001 0.00005 0.00007 0.00005 75 4YZ 0.00015 0.00012 0.00015 -0.00009 0.00029 76 6 C 1S 0.00161 -0.00434 0.00115 -0.00133 0.00435 77 2S -0.00337 0.00759 -0.00233 0.00236 -0.00871 78 2PX 0.00018 -0.00511 -0.00459 0.01199 0.00393 79 2PY -0.01232 0.00900 0.00024 0.00174 0.00305 80 2PZ 0.00173 0.00395 0.00387 -0.00221 0.00980 81 3S -0.00546 0.00806 -0.00182 0.00125 -0.00542 82 3PX 0.00019 -0.00416 -0.00308 0.00835 0.00080 83 3PY -0.00297 0.00397 -0.00027 -0.00080 -0.00012 84 3PZ 0.00071 0.00238 0.00168 -0.00240 0.00183 85 4XX -0.00004 -0.00013 0.00014 -0.00008 0.00041 86 4YY 0.00096 -0.00047 0.00005 -0.00026 -0.00008 87 4ZZ -0.00069 0.00016 -0.00002 0.00040 0.00031 88 4XY -0.00013 0.00017 0.00001 -0.00009 0.00014 89 4XZ -0.00045 0.00046 0.00021 0.00017 0.00007 90 4YZ -0.00038 0.00038 -0.00005 0.00030 0.00039 91 7 H 1S 0.01662 -0.01016 0.00237 -0.00185 -0.00063 92 2S 0.01575 -0.00812 0.00162 -0.00344 -0.00082 93 8 H 1S -0.00238 -0.00292 -0.00078 0.00297 -0.00156 94 2S -0.00166 -0.00322 -0.00206 0.00037 -0.00201 95 9 H 1S -0.00102 0.00149 -0.00087 -0.00039 -0.00054 96 2S -0.00202 0.00252 -0.00114 -0.00119 -0.00035 97 10 H 1S 0.00087 -0.00035 0.00061 -0.00011 -0.00036 98 2S 0.00156 -0.00131 0.00078 0.00002 -0.00046 99 11 H 1S -0.00253 0.00052 0.00010 -0.00007 0.00104 100 2S -0.00367 0.00154 0.00001 -0.00002 0.00036 101 12 H 1S -0.00556 0.00659 0.00010 0.00402 0.00406 102 2S -0.00527 0.00408 0.00095 0.00382 0.00629 103 13 C 1S 0.00008 -0.00041 0.00011 0.00101 -0.00033 104 2S -0.00132 0.00005 -0.00072 -0.00281 0.00076 105 2PX 0.00200 -0.00061 0.00214 0.00601 -0.00200 106 2PY -0.00199 0.00069 0.00057 -0.00293 -0.00008 107 2PZ -0.00090 -0.00119 -0.00182 -0.00182 0.00168 108 3S -0.00286 0.00019 -0.00121 -0.00361 0.00034 109 3PX 0.00204 -0.00070 0.00115 0.00414 -0.00204 110 3PY 0.00003 -0.00085 -0.00007 -0.00154 0.00065 111 3PZ -0.00072 -0.00039 -0.00128 -0.00210 0.00043 112 4XX 0.00001 -0.00010 0.00002 0.00029 0.00009 113 4YY 0.00015 0.00002 0.00001 -0.00009 0.00000 114 4ZZ -0.00003 0.00004 0.00003 0.00001 -0.00010 115 4XY -0.00011 0.00014 -0.00001 -0.00024 0.00002 116 4XZ -0.00007 0.00016 0.00011 -0.00027 -0.00001 117 4YZ 0.00014 -0.00021 0.00003 0.00044 -0.00005 118 14 C 1S -0.00007 0.00001 0.00027 0.00049 -0.00025 119 2S 0.00036 0.00038 -0.00025 -0.00107 0.00040 120 2PX 0.00064 -0.00194 0.00122 0.00619 -0.00130 121 2PY 0.00103 -0.00083 -0.00074 0.00141 0.00016 122 2PZ -0.00063 0.00185 -0.00073 -0.00555 0.00105 123 3S 0.00170 0.00004 -0.00048 -0.00209 0.00116 124 3PX 0.00053 -0.00198 0.00048 0.00506 -0.00053 125 3PY 0.00098 -0.00133 -0.00017 0.00188 0.00013 126 3PZ -0.00051 0.00116 -0.00049 -0.00352 0.00100 127 4XX -0.00004 0.00004 0.00002 -0.00011 0.00003 128 4YY -0.00001 -0.00003 -0.00003 -0.00004 0.00003 129 4ZZ 0.00001 -0.00004 0.00007 0.00023 -0.00008 130 4XY 0.00012 -0.00002 0.00009 0.00026 -0.00010 131 4XZ -0.00006 0.00003 0.00008 -0.00006 0.00001 132 4YZ -0.00007 -0.00005 -0.00009 -0.00011 0.00008 133 15 H 1S -0.00118 0.00145 0.00043 -0.00289 -0.00033 134 2S -0.00045 0.00205 0.00066 -0.00206 -0.00100 135 16 H 1S -0.00020 -0.00034 0.00021 0.00086 -0.00012 136 2S -0.00042 -0.00109 0.00013 0.00196 -0.00006 137 17 H 1S -0.00269 0.00875 -0.00196 0.00197 -0.00112 138 2S -0.00207 0.00871 -0.00230 -0.00141 -0.00287 139 18 H 1S -0.00152 -0.00049 -0.00075 0.00039 -0.00062 140 2S -0.00248 -0.00056 -0.00054 0.00038 -0.00067 141 19 C 1S 0.00016 0.00000 0.00009 0.00028 -0.00002 142 2S -0.00029 0.00021 -0.00009 -0.00103 0.00011 143 2PX -0.00007 -0.00019 0.00001 0.00039 -0.00014 144 2PY 0.00011 -0.00036 -0.00032 0.00031 0.00006 145 2PZ 0.00020 0.00013 0.00026 0.00035 -0.00013 146 3S -0.00018 0.00015 -0.00023 -0.00132 0.00028 147 3PX -0.00014 0.00032 0.00005 -0.00112 -0.00004 148 3PY -0.00009 -0.00034 -0.00020 0.00033 0.00009 149 3PZ 0.00009 0.00010 0.00030 0.00018 -0.00027 150 4XX 0.00000 -0.00001 0.00007 0.00008 -0.00004 151 4YY 0.00002 0.00000 -0.00007 -0.00004 0.00001 152 4ZZ 0.00000 -0.00003 0.00001 0.00008 -0.00002 153 4XY 0.00001 -0.00002 0.00002 0.00005 -0.00001 154 4XZ 0.00001 -0.00001 0.00000 0.00002 0.00003 155 4YZ -0.00004 0.00006 0.00000 -0.00017 0.00001 156 20 O 1S 0.00031 0.00003 -0.00009 0.00002 0.00011 157 2S -0.00072 -0.00014 0.00028 -0.00003 -0.00026 158 2PX 0.00077 -0.00034 -0.00102 0.00068 0.00025 159 2PY 0.00000 -0.00011 0.00006 0.00041 -0.00032 160 2PZ 0.00015 0.00078 0.00019 -0.00164 -0.00033 161 3S -0.00078 0.00104 0.00071 -0.00046 0.00033 162 3PX 0.00033 -0.00043 -0.00084 0.00008 0.00012 163 3PY 0.00010 -0.00035 -0.00010 0.00086 -0.00035 164 3PZ 0.00028 0.00031 0.00031 -0.00070 -0.00054 165 4XX -0.00008 -0.00007 -0.00009 -0.00016 0.00002 166 4YY 0.00004 -0.00002 0.00001 -0.00008 -0.00002 167 4ZZ 0.00001 -0.00003 0.00003 0.00015 -0.00008 168 4XY -0.00002 0.00001 0.00002 0.00003 0.00001 169 4XZ -0.00005 0.00005 0.00005 -0.00011 0.00001 170 4YZ 0.00004 -0.00006 0.00001 0.00017 0.00001 171 21 O 1S -0.00012 -0.00010 -0.00009 -0.00001 0.00003 172 2S 0.00021 0.00019 0.00022 -0.00001 0.00002 173 2PX -0.00017 0.00013 -0.00113 -0.00181 0.00051 174 2PY -0.00052 0.00023 0.00053 -0.00036 -0.00004 175 2PZ 0.00104 -0.00054 0.00061 0.00291 -0.00067 176 3S 0.00004 0.00037 0.00019 -0.00034 -0.00034 177 3PX -0.00017 0.00021 -0.00088 -0.00170 0.00056 178 3PY -0.00054 0.00038 0.00043 -0.00067 -0.00006 179 3PZ 0.00085 -0.00068 0.00053 0.00291 -0.00055 180 4XX -0.00001 0.00007 -0.00002 -0.00018 0.00003 181 4YY -0.00001 0.00001 0.00003 -0.00004 0.00002 182 4ZZ 0.00000 -0.00008 -0.00001 0.00017 -0.00001 183 4XY -0.00003 0.00002 -0.00002 -0.00010 0.00002 184 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00002 -0.00001 186 22 H 1S -0.00012 -0.00010 0.00014 0.00018 -0.00016 187 2S 0.00015 -0.00040 0.00043 0.00174 -0.00049 188 23 H 1S -0.00002 0.00003 0.00004 -0.00001 0.00002 189 2S -0.00005 -0.00026 -0.00022 0.00094 0.00021 16 17 18 19 20 16 2 C 1S 2.05093 17 2S -0.05356 0.30675 18 2PX 0.00216 -0.00247 0.39946 19 2PY -0.00197 0.00049 -0.00273 0.38112 20 2PZ 0.00106 -0.00015 -0.00826 -0.00398 0.40015 21 3S -0.18821 0.28344 0.02740 -0.00449 0.02951 22 3PX -0.00084 -0.00408 0.18488 -0.00135 0.00023 23 3PY 0.00045 0.00297 -0.00883 0.17478 -0.00087 24 3PZ 0.00065 -0.00479 0.00273 -0.00166 0.17903 25 4XX -0.01716 -0.00165 -0.01424 0.00838 0.01103 26 4YY -0.01550 -0.00526 0.00118 -0.01525 0.00027 27 4ZZ -0.01720 -0.00155 0.00941 0.01006 -0.01441 28 4XY 0.00095 -0.00184 0.01373 -0.00047 -0.00100 29 4XZ 0.00087 -0.00221 0.01148 -0.00052 0.00893 30 4YZ 0.00108 -0.00202 -0.00121 -0.00053 0.01458 31 3 C 1S 0.01005 -0.01959 -0.00333 0.06220 -0.00194 32 2S -0.01959 0.03093 0.00748 -0.12851 0.00416 33 2PX -0.00333 0.00747 0.00232 -0.00259 0.00518 34 2PY -0.06220 0.12851 0.00261 -0.31517 -0.00037 35 2PZ -0.00195 0.00418 0.00518 0.00032 0.00448 36 3S 0.00743 0.01044 0.00699 -0.12405 0.00172 37 3PX -0.00123 0.00546 -0.00955 0.00030 0.00000 38 3PY -0.01339 0.04076 -0.01498 -0.14739 -0.00994 39 3PZ -0.00141 0.00469 -0.00256 0.00426 -0.00656 40 4XX 0.00213 -0.00499 0.00014 0.00739 -0.00084 41 4YY -0.00691 0.01194 -0.00050 -0.00832 -0.00006 42 4ZZ 0.00191 -0.00471 -0.00084 0.00779 -0.00005 43 4XY 0.00027 -0.00034 0.01106 0.00012 -0.00061 44 4XZ -0.00003 0.00021 -0.00040 0.00087 -0.00033 45 4YZ 0.00016 -0.00014 -0.00058 -0.00013 0.01102 46 4 C 1S -0.00188 0.00482 0.00233 -0.01008 0.00332 47 2S 0.00452 -0.00915 -0.01074 0.02605 -0.00980 48 2PX -0.00258 0.01152 0.01516 -0.02638 0.00895 49 2PY 0.00947 -0.01815 -0.00543 0.03533 -0.00623 50 2PZ -0.00507 0.01179 0.01074 -0.01527 0.01169 51 3S 0.00063 -0.00690 0.01494 0.02631 -0.01129 52 3PX -0.00005 0.00391 0.01466 -0.01499 0.00689 53 3PY 0.00297 -0.00873 0.02170 0.01261 0.01256 54 3PZ -0.00497 0.00965 0.02705 -0.01784 0.01018 55 4XX 0.00045 -0.00095 -0.00047 0.00243 -0.00109 56 4YY -0.00142 0.00319 0.00069 -0.00808 0.00084 57 4ZZ 0.00046 -0.00115 -0.00134 0.00239 -0.00022 58 4XY 0.00079 -0.00142 -0.00048 0.00547 -0.00059 59 4XZ 0.00011 -0.00021 0.00108 0.00207 0.00078 60 4YZ 0.00080 -0.00154 -0.00075 0.00493 -0.00059 61 5 C 1S -0.00268 0.00477 0.00575 -0.00391 0.00545 62 2S 0.00518 -0.00902 -0.00901 0.00924 -0.01011 63 2PX -0.00449 0.01318 0.01475 0.01091 0.01766 64 2PY 0.00369 -0.00692 -0.01711 -0.01170 -0.01848 65 2PZ -0.00385 0.00530 0.00024 -0.02809 -0.00080 66 3S 0.01311 -0.02268 -0.06531 0.01718 -0.04682 67 3PX -0.00380 0.00986 0.02460 0.01252 0.01384 68 3PY 0.00348 -0.00517 -0.01161 -0.00780 -0.02513 69 3PZ -0.00236 0.00299 0.01822 -0.01600 0.00412 70 4XX -0.00035 0.00054 0.00036 0.00008 0.00076 71 4YY -0.00016 0.00029 -0.00029 -0.00184 -0.00088 72 4ZZ 0.00006 -0.00012 0.00036 0.00130 0.00025 73 4XY -0.00019 0.00042 -0.00099 0.00100 0.00074 74 4XZ -0.00011 0.00015 -0.00019 0.00036 0.00048 75 4YZ -0.00014 0.00067 0.00117 0.00007 0.00095 76 6 C 1S -0.00306 0.00645 0.00665 0.00144 0.01299 77 2S 0.00583 -0.01548 -0.01796 -0.00334 -0.03365 78 2PX -0.00800 0.01868 -0.01458 0.00706 0.02312 79 2PY 0.00177 -0.00611 -0.00155 0.00385 -0.01220 80 2PZ -0.01006 0.02653 0.04035 0.00504 0.03950 81 3S 0.00444 -0.01031 0.01306 0.01033 -0.02963 82 3PX -0.00641 0.01376 -0.02221 0.00644 0.01984 83 3PY 0.00522 -0.00969 -0.01513 0.00586 -0.03845 84 3PZ -0.00358 0.00673 -0.00045 -0.00698 0.01133 85 4XX -0.00080 0.00130 0.00055 0.00089 0.00258 86 4YY 0.00084 -0.00166 -0.00297 -0.00122 -0.00318 87 4ZZ -0.00123 0.00202 0.00498 0.00142 0.00489 88 4XY 0.00009 -0.00010 -0.00083 -0.00141 -0.00066 89 4XZ -0.00097 0.00212 0.00441 0.00173 0.00494 90 4YZ -0.00088 0.00188 0.00293 0.00217 0.00269 91 7 H 1S 0.01192 -0.02350 -0.02591 -0.03151 -0.02255 92 2S 0.01495 -0.02651 -0.05281 -0.05872 -0.04426 93 8 H 1S -0.05287 0.10266 -0.24468 0.08047 0.06956 94 2S -0.00681 0.02188 -0.21796 0.06586 0.06414 95 9 H 1S 0.00849 -0.02092 0.02233 0.02680 -0.00813 96 2S 0.01082 -0.02314 0.03249 0.05106 -0.01878 97 10 H 1S -0.00735 0.01455 0.00327 -0.03619 0.00279 98 2S -0.00920 0.01851 0.01493 -0.05934 0.01379 99 11 H 1S -0.00076 0.00121 0.00236 -0.00106 0.00145 100 2S -0.00031 0.00002 -0.00181 -0.00123 -0.00429 101 12 H 1S -0.00724 0.01592 0.02367 0.01141 0.02600 102 2S -0.00969 0.02215 0.04597 0.01668 0.05317 103 13 C 1S -0.00252 0.00388 0.00833 0.00134 -0.00374 104 2S 0.00480 -0.00790 -0.01838 -0.00288 0.00643 105 2PX -0.00742 0.02077 0.02874 0.00193 -0.00451 106 2PY 0.00329 -0.00691 -0.01257 -0.00483 0.00858 107 2PZ 0.00118 -0.00214 -0.00753 0.00437 -0.00896 108 3S 0.00751 -0.01862 -0.03650 -0.00836 0.02679 109 3PX -0.00620 0.00786 0.01115 -0.00189 -0.00121 110 3PY 0.00413 -0.00703 -0.02234 -0.00382 0.01032 111 3PZ 0.00045 -0.00999 -0.01893 0.00287 -0.00721 112 4XX -0.00102 0.00157 0.00369 0.00007 -0.00053 113 4YY 0.00005 -0.00062 -0.00094 -0.00025 -0.00026 114 4ZZ -0.00016 -0.00009 -0.00063 -0.00044 0.00031 115 4XY 0.00019 -0.00037 -0.00065 0.00021 -0.00053 116 4XZ -0.00002 0.00007 -0.00012 0.00013 -0.00085 117 4YZ -0.00076 0.00131 0.00182 -0.00009 -0.00048 118 14 C 1S -0.00111 0.00217 0.00250 -0.00146 0.00247 119 2S 0.00181 -0.00414 -0.00432 0.00201 -0.00326 120 2PX -0.00869 0.01776 0.02088 -0.00592 0.01049 121 2PY -0.00054 0.00136 -0.00079 0.00077 -0.00034 122 2PZ 0.00636 -0.01399 -0.01474 0.00442 -0.01052 123 3S 0.00590 -0.00783 -0.01472 0.00701 -0.01729 124 3PX -0.00658 0.01730 0.01932 -0.00217 0.01182 125 3PY -0.00087 0.00302 -0.00355 0.00163 0.00358 126 3PZ 0.00574 -0.00704 -0.00955 0.00872 -0.00538 127 4XX -0.00012 0.00019 0.00068 -0.00028 -0.00014 128 4YY 0.00005 0.00008 -0.00046 -0.00026 0.00027 129 4ZZ -0.00043 0.00076 0.00081 -0.00015 0.00080 130 4XY -0.00017 0.00072 0.00117 0.00033 -0.00008 131 4XZ -0.00013 0.00013 0.00000 -0.00030 -0.00001 132 4YZ 0.00020 -0.00039 -0.00086 0.00029 -0.00017 133 15 H 1S 0.00421 -0.00920 -0.01301 -0.00258 0.00493 134 2S 0.00015 -0.00447 0.00105 0.00321 -0.01333 135 16 H 1S -0.00055 0.00176 0.00018 0.00124 0.00333 136 2S -0.00210 0.00548 0.00031 0.00297 0.01127 137 17 H 1S -0.05232 0.10153 0.05696 0.09047 -0.24609 138 2S -0.00563 0.02059 0.05725 0.07747 -0.22660 139 18 H 1S 0.00750 -0.01927 -0.00768 0.02963 0.02138 140 2S 0.00827 -0.01896 -0.02007 0.05420 0.03578 141 19 C 1S -0.00054 0.00085 0.00145 0.00079 0.00008 142 2S 0.00146 -0.00316 -0.00494 -0.00162 -0.00042 143 2PX -0.00150 0.00258 0.00379 0.00213 -0.00053 144 2PY 0.00098 -0.00132 -0.00600 -0.00249 0.00262 145 2PZ -0.00051 0.00143 0.00241 0.00040 -0.00198 146 3S 0.00214 -0.00368 -0.00726 -0.00447 -0.00090 147 3PX 0.00085 -0.00243 -0.00253 0.00088 -0.00503 148 3PY 0.00014 -0.00061 -0.00592 -0.00186 0.00317 149 3PZ -0.00081 0.00134 0.00148 0.00003 0.00104 150 4XX -0.00030 0.00069 0.00092 -0.00011 0.00026 151 4YY 0.00022 -0.00059 -0.00082 0.00006 -0.00003 152 4ZZ -0.00011 0.00020 0.00015 0.00007 -0.00029 153 4XY -0.00013 -0.00007 -0.00021 -0.00007 0.00022 154 4XZ 0.00006 -0.00001 -0.00004 -0.00004 -0.00048 155 4YZ 0.00009 -0.00026 0.00002 0.00008 0.00009 156 20 O 1S 0.00044 -0.00157 -0.00371 -0.00109 0.00111 157 2S -0.00137 0.00300 0.00679 0.00234 -0.00124 158 2PX 0.00296 -0.01008 -0.01532 -0.00093 0.00048 159 2PY -0.00165 -0.00188 0.00018 0.00206 0.00205 160 2PZ 0.00003 -0.00151 0.00341 -0.00210 0.00841 161 3S -0.00055 0.01055 0.02855 0.00687 -0.01185 162 3PX 0.00206 -0.00959 -0.01531 0.00032 0.00167 163 3PY -0.00172 -0.00105 -0.00127 0.00053 0.00238 164 3PZ -0.00059 -0.00081 0.00060 -0.00217 0.00828 165 4XX 0.00012 -0.00090 -0.00191 -0.00015 0.00081 166 4YY -0.00010 -0.00042 -0.00058 -0.00020 0.00036 167 4ZZ -0.00034 -0.00011 -0.00008 0.00015 0.00070 168 4XY -0.00009 0.00065 0.00087 0.00031 -0.00007 169 4XZ 0.00013 0.00010 0.00037 0.00003 -0.00006 170 4YZ -0.00005 0.00045 0.00045 0.00006 -0.00042 171 21 O 1S 0.00015 0.00042 0.00037 0.00041 -0.00059 172 2S -0.00020 -0.00070 -0.00066 -0.00025 0.00108 173 2PX 0.00393 -0.00729 -0.00858 0.00459 -0.00520 174 2PY -0.00083 -0.00074 0.00008 -0.00242 0.00214 175 2PZ -0.00361 0.00759 0.00808 -0.00167 0.00525 176 3S -0.00062 -0.00499 -0.00697 -0.00506 0.00339 177 3PX 0.00366 -0.00588 -0.00780 0.00547 -0.00518 178 3PY -0.00033 -0.00159 -0.00074 -0.00191 0.00125 179 3PZ -0.00369 0.00831 0.00906 -0.00125 0.00448 180 4XX 0.00027 -0.00037 -0.00026 0.00051 -0.00048 181 4YY 0.00008 0.00010 0.00004 0.00005 -0.00014 182 4ZZ -0.00004 0.00041 0.00041 0.00037 0.00005 183 4XY 0.00015 -0.00024 -0.00029 0.00001 -0.00011 184 4XZ -0.00001 -0.00003 0.00002 -0.00013 -0.00009 185 4YZ 0.00000 0.00006 -0.00011 0.00004 0.00009 186 22 H 1S -0.00114 0.00218 0.00313 -0.00017 0.00208 187 2S -0.00345 0.00717 0.01062 0.00033 0.00672 188 23 H 1S 0.00011 0.00010 -0.00004 0.00019 -0.00255 189 2S -0.00052 0.00167 0.00244 0.00261 -0.00161 21 22 23 24 25 21 3S 0.31661 22 3PX 0.01343 0.08894 23 3PY -0.00454 -0.00399 0.08740 24 3PZ 0.01442 0.00470 -0.00054 0.08364 25 4XX 0.00061 -0.00655 0.00339 0.00441 0.00161 26 4YY -0.00513 0.00060 -0.00599 0.00025 -0.00038 27 4ZZ -0.00144 0.00411 0.00421 -0.00604 -0.00066 28 4XY -0.00145 0.00647 -0.00089 -0.00022 -0.00053 29 4XZ -0.00055 0.00512 -0.00077 0.00403 -0.00012 30 4YZ -0.00172 -0.00046 -0.00034 0.00672 0.00036 31 3 C 1S 0.00743 -0.00123 0.01339 -0.00141 0.00213 32 2S 0.01044 0.00547 -0.04076 0.00468 -0.00499 33 2PX 0.00699 -0.00955 0.01499 -0.00256 0.00014 34 2PY 0.12405 -0.00029 -0.14739 -0.00428 -0.00739 35 2PZ 0.00173 -0.00001 0.00992 -0.00656 -0.00084 36 3S -0.02346 0.00318 -0.02728 0.00286 -0.00733 37 3PX 0.00318 -0.00936 0.00758 -0.00269 0.00053 38 3PY 0.02728 -0.00757 -0.06679 -0.00691 -0.00364 39 3PZ 0.00286 -0.00270 0.00690 -0.00628 -0.00072 40 4XX -0.00733 0.00053 0.00364 -0.00072 0.00003 41 4YY 0.01334 -0.00060 -0.00464 -0.00028 -0.00009 42 4ZZ -0.00345 -0.00042 0.00364 0.00062 0.00031 43 4XY -0.00013 0.00558 -0.00026 0.00008 -0.00041 44 4XZ -0.00019 -0.00054 0.00122 -0.00054 -0.00002 45 4YZ -0.00030 -0.00002 0.00018 0.00516 0.00030 46 4 C 1S -0.00249 -0.00056 -0.00694 -0.00008 0.00016 47 2S -0.01275 -0.00525 0.02183 -0.00677 -0.00042 48 2PX -0.02497 0.01174 -0.01114 0.00008 -0.00365 49 2PY -0.08000 -0.00078 0.05358 -0.00806 -0.00128 50 2PZ 0.03943 0.01384 -0.01822 0.01469 0.00196 51 3S -0.00945 0.01044 0.01954 -0.00764 -0.00068 52 3PX -0.02905 0.00962 -0.00004 0.00018 -0.00402 53 3PY -0.02681 0.01197 0.01613 0.00303 0.00000 54 3PZ 0.03637 0.01674 -0.01327 0.01048 0.00058 55 4XX -0.00264 0.00002 0.00159 -0.00061 -0.00003 56 4YY 0.00575 -0.00022 -0.00556 0.00032 -0.00010 57 4ZZ -0.00201 -0.00031 0.00155 0.00032 0.00014 58 4XY -0.00198 -0.00015 0.00250 -0.00042 0.00020 59 4XZ -0.00035 0.00028 0.00257 0.00025 -0.00013 60 4YZ -0.00156 -0.00036 0.00195 -0.00007 0.00011 61 5 C 1S 0.01276 0.00401 -0.00322 0.00300 -0.00003 62 2S -0.02471 -0.00652 0.00783 -0.00542 0.00016 63 2PX 0.01193 0.00232 0.02237 -0.00004 -0.00104 64 2PY -0.02743 -0.02113 -0.00754 -0.01411 -0.00096 65 2PZ 0.02149 -0.00156 -0.02813 0.00023 0.00004 66 3S -0.06191 -0.03593 0.01390 -0.02411 -0.00046 67 3PX 0.01099 0.00871 0.01969 0.00260 -0.00163 68 3PY -0.02380 -0.01073 0.00107 -0.01506 -0.00205 69 3PZ 0.01168 0.01062 -0.01567 0.00319 0.00065 70 4XX 0.00171 0.00035 -0.00006 0.00046 0.00006 71 4YY 0.00200 -0.00052 -0.00223 -0.00037 0.00001 72 4ZZ -0.00190 0.00053 0.00173 -0.00022 -0.00005 73 4XY 0.00316 -0.00054 0.00070 0.00025 0.00043 74 4XZ 0.00127 -0.00016 0.00043 0.00036 0.00007 75 4YZ 0.00103 0.00135 0.00022 0.00098 -0.00011 76 6 C 1S 0.00807 0.00507 0.00350 0.00772 0.00040 77 2S -0.01543 -0.01254 -0.00783 -0.01716 -0.00111 78 2PX 0.07166 -0.00725 0.01742 0.00501 0.00870 79 2PY 0.00864 0.01112 0.00438 -0.00145 -0.00081 80 2PZ 0.03254 0.03982 0.01673 0.02930 -0.00240 81 3S 0.01325 0.00855 -0.00848 -0.00548 -0.00076 82 3PX 0.04951 -0.01467 0.01147 0.00461 0.00586 83 3PY -0.02284 -0.00355 0.00722 -0.01771 -0.00178 84 3PZ -0.00729 0.00516 -0.00017 0.00544 -0.00163 85 4XX 0.00150 0.00067 0.00085 0.00143 -0.00001 86 4YY -0.00463 -0.00173 0.00016 -0.00177 -0.00013 87 4ZZ 0.00425 0.00267 0.00012 0.00200 0.00034 88 4XY 0.00151 0.00010 -0.00119 0.00006 0.00024 89 4XZ 0.00276 0.00257 0.00113 0.00265 -0.00028 90 4YZ 0.00347 0.00249 0.00223 0.00177 0.00002 91 7 H 1S -0.07034 -0.02243 -0.00897 -0.01991 -0.00107 92 2S -0.07135 -0.03189 -0.01736 -0.02752 -0.00228 93 8 H 1S 0.08698 -0.11387 0.04155 0.02496 0.01312 94 2S 0.00976 -0.09997 0.03169 0.02283 0.01314 95 9 H 1S -0.03329 0.01771 0.01206 -0.00087 -0.00159 96 2S -0.03856 0.02211 0.01847 -0.00802 -0.00110 97 10 H 1S 0.04866 -0.00061 -0.03681 0.00266 -0.00016 98 2S 0.05329 0.00390 -0.04916 0.00733 0.00001 99 11 H 1S 0.00394 0.00100 -0.00013 -0.00072 -0.00012 100 2S 0.00086 -0.00221 0.00083 -0.00433 -0.00076 101 12 H 1S 0.04112 0.02444 0.01411 0.01727 0.00073 102 2S 0.05161 0.03546 0.01672 0.03122 0.00122 103 13 C 1S 0.01271 0.00698 0.00303 -0.00322 -0.00136 104 2S -0.02730 -0.01247 -0.00508 0.00394 0.00219 105 2PX 0.02701 0.00066 0.01966 -0.00522 -0.00744 106 2PY -0.02355 -0.00632 -0.00941 0.00968 0.00215 107 2PZ -0.01480 -0.00749 -0.00328 -0.01192 0.00482 108 3S -0.03283 -0.01724 -0.01615 0.01052 0.00463 109 3PX 0.01694 -0.00040 0.01069 -0.00266 -0.00474 110 3PY -0.01115 -0.00820 -0.00503 0.00539 0.00286 111 3PZ -0.01681 -0.00773 -0.00600 -0.00719 0.00364 112 4XX 0.00053 0.00120 -0.00009 -0.00164 0.00008 113 4YY 0.00010 0.00021 -0.00016 -0.00010 -0.00005 114 4ZZ 0.00097 -0.00054 0.00022 0.00151 -0.00012 115 4XY -0.00252 -0.00016 0.00030 -0.00096 -0.00002 116 4XZ -0.00241 -0.00067 0.00049 0.00008 -0.00026 117 4YZ 0.00406 0.00018 0.00080 -0.00020 -0.00012 118 14 C 1S 0.00506 0.00016 -0.00059 0.00228 -0.00015 119 2S -0.00646 0.00019 -0.00054 -0.00320 0.00025 120 2PX 0.06640 0.00533 0.00025 0.01257 -0.00239 121 2PY 0.01066 -0.00063 0.00522 -0.00323 -0.00105 122 2PZ -0.04807 0.00111 -0.00526 -0.01129 0.00074 123 3S -0.02351 -0.00234 0.00615 -0.01200 0.00063 124 3PX 0.04974 0.00345 0.00337 0.01093 -0.00100 125 3PY 0.01821 -0.00167 0.00512 0.00281 0.00021 126 3PZ -0.03325 -0.00066 0.00081 -0.00581 0.00097 127 4XX -0.00132 0.00064 -0.00024 -0.00021 -0.00006 128 4YY -0.00051 -0.00060 -0.00012 -0.00002 0.00007 129 4ZZ 0.00260 0.00021 0.00006 0.00076 -0.00007 130 4XY 0.00093 0.00002 0.00104 -0.00008 -0.00035 131 4XZ 0.00191 0.00029 -0.00101 0.00045 0.00009 132 4YZ -0.00113 -0.00053 -0.00020 -0.00033 0.00034 133 15 H 1S -0.02191 -0.00374 -0.00556 0.01038 -0.00003 134 2S -0.01600 0.00226 0.00098 0.00217 -0.00259 135 16 H 1S 0.00836 -0.00247 0.00016 0.00378 0.00117 136 2S 0.02173 -0.00375 0.00075 0.00922 0.00199 137 17 H 1S 0.07881 0.02309 0.04112 -0.11026 -0.00783 138 2S -0.00345 0.02447 0.03435 -0.09887 -0.00873 139 18 H 1S -0.02028 -0.00205 0.01691 0.01669 0.00168 140 2S -0.01039 -0.00787 0.02234 0.02286 0.00396 141 19 C 1S 0.00408 0.00122 0.00091 0.00031 -0.00031 142 2S -0.01164 -0.00217 -0.00357 -0.00058 0.00073 143 2PX 0.01697 0.00153 0.00550 0.00192 -0.00097 144 2PY -0.00750 -0.00583 -0.00294 0.00001 0.00137 145 2PZ 0.00015 0.00061 0.00067 -0.00484 -0.00043 146 3S -0.01289 -0.00265 -0.00542 -0.00071 0.00106 147 3PX -0.00459 -0.00042 -0.00044 -0.00325 -0.00011 148 3PY 0.00562 -0.00172 -0.00377 0.00148 0.00128 149 3PZ 0.00581 -0.00013 0.00114 0.00192 -0.00064 150 4XX 0.00219 -0.00008 0.00032 0.00111 -0.00020 151 4YY -0.00107 0.00010 -0.00016 -0.00035 0.00015 152 4ZZ -0.00025 -0.00010 0.00011 -0.00077 -0.00003 153 4XY 0.00194 0.00061 -0.00048 -0.00010 0.00004 154 4XZ -0.00198 -0.00010 -0.00035 -0.00125 0.00006 155 4YZ 0.00025 0.00042 0.00011 0.00107 -0.00010 156 20 O 1S -0.00155 -0.00042 -0.00367 -0.00071 0.00051 157 2S -0.00300 -0.00192 0.00816 0.00097 -0.00101 158 2PX -0.01344 0.00447 -0.01166 -0.01572 0.00387 159 2PY 0.03549 0.01304 0.00112 0.00289 -0.00036 160 2PZ 0.03276 0.00615 0.00409 0.03341 -0.00241 161 3S 0.01109 0.01173 0.01352 -0.00007 -0.00312 162 3PX -0.01575 -0.00004 -0.00815 -0.01213 0.00320 163 3PY 0.02545 0.00761 0.00040 0.00170 -0.00004 164 3PZ 0.02361 0.00191 0.00476 0.02472 -0.00227 165 4XX -0.00072 -0.00083 -0.00053 0.00058 0.00032 166 4YY -0.00274 -0.00091 -0.00032 -0.00001 0.00003 167 4ZZ -0.00033 -0.00005 0.00009 -0.00031 -0.00004 168 4XY 0.00088 -0.00015 0.00069 0.00047 -0.00017 169 4XZ -0.00093 -0.00011 0.00013 0.00010 -0.00010 170 4YZ -0.00078 -0.00027 0.00010 -0.00133 0.00000 171 21 O 1S -0.00489 -0.00124 0.00170 -0.00039 -0.00012 172 2S 0.01225 0.00373 -0.00436 0.00091 0.00034 173 2PX -0.03592 -0.00295 0.00522 -0.00687 0.00105 174 2PY 0.01185 0.00708 -0.00814 0.00425 0.00003 175 2PZ 0.03075 -0.00085 0.00402 0.00184 -0.00118 176 3S 0.01358 0.00142 -0.00753 0.00147 0.00070 177 3PX -0.02874 -0.00212 0.00357 -0.00617 0.00108 178 3PY 0.00689 0.00480 -0.00664 0.00281 0.00013 179 3PZ 0.03049 0.00030 0.00307 0.00230 -0.00099 180 4XX -0.00159 0.00004 0.00025 -0.00035 0.00000 181 4YY 0.00021 0.00025 -0.00046 0.00005 0.00003 182 4ZZ 0.00074 -0.00005 0.00043 0.00006 0.00003 183 4XY -0.00152 -0.00010 0.00002 -0.00013 0.00007 184 4XZ 0.00053 0.00008 -0.00030 -0.00008 0.00001 185 4YZ 0.00006 -0.00024 0.00008 -0.00010 0.00005 186 22 H 1S 0.01396 0.00034 0.00268 0.00684 -0.00083 187 2S 0.03205 0.00214 0.00669 0.01308 -0.00196 188 23 H 1S -0.00594 -0.00051 -0.00054 -0.00588 0.00010 189 2S -0.00472 0.00073 0.00161 -0.00809 0.00038 26 27 28 29 30 26 4YY 0.00123 27 4ZZ -0.00029 0.00156 28 4XY 0.00020 0.00031 0.00089 29 4XZ 0.00003 0.00001 0.00040 0.00065 30 4YZ 0.00016 -0.00052 0.00001 0.00032 0.00095 31 3 C 1S -0.00691 0.00191 -0.00027 -0.00003 -0.00016 32 2S 0.01194 -0.00471 0.00034 0.00021 0.00014 33 2PX -0.00050 -0.00083 -0.01106 -0.00040 0.00058 34 2PY 0.00832 -0.00779 0.00012 -0.00087 -0.00013 35 2PZ -0.00005 -0.00005 0.00061 -0.00033 -0.01102 36 3S 0.01334 -0.00345 0.00013 -0.00019 0.00030 37 3PX -0.00060 -0.00042 -0.00558 -0.00055 0.00002 38 3PY 0.00464 -0.00364 -0.00026 -0.00122 0.00018 39 3PZ -0.00028 0.00062 -0.00008 -0.00054 -0.00516 40 4XX -0.00009 0.00031 0.00041 -0.00002 -0.00030 41 4YY -0.00007 -0.00023 -0.00008 -0.00008 -0.00007 42 4ZZ -0.00023 0.00014 -0.00029 0.00004 0.00041 43 4XY 0.00008 0.00029 0.00073 0.00033 -0.00011 44 4XZ -0.00008 0.00004 -0.00033 -0.00005 -0.00025 45 4YZ 0.00007 -0.00041 -0.00011 0.00025 0.00079 46 4 C 1S -0.00049 -0.00026 0.00116 0.00026 0.00106 47 2S 0.00081 0.00065 -0.00266 -0.00086 -0.00215 48 2PX 0.00065 0.00200 0.00330 0.00015 0.00485 49 2PY 0.00189 0.00081 -0.00360 -0.00083 -0.00279 50 2PZ -0.00247 -0.00116 0.00442 0.00124 0.00362 51 3S 0.00049 0.00034 -0.00074 -0.00067 -0.00239 52 3PX 0.00173 0.00215 0.00167 0.00003 0.00205 53 3PY 0.00037 -0.00033 0.00002 0.00076 -0.00053 54 3PZ -0.00042 -0.00125 0.00246 0.00127 0.00114 55 4XX 0.00006 0.00010 0.00019 -0.00006 -0.00022 56 4YY 0.00009 -0.00023 0.00016 0.00006 0.00012 57 4ZZ -0.00005 0.00002 -0.00019 -0.00004 0.00025 58 4XY -0.00026 0.00012 0.00005 -0.00001 0.00011 59 4XZ 0.00024 0.00004 -0.00006 0.00006 -0.00007 60 4YZ -0.00023 0.00014 0.00017 -0.00001 0.00011 61 5 C 1S -0.00013 -0.00007 -0.00012 0.00034 -0.00016 62 2S 0.00028 -0.00015 0.00054 -0.00061 0.00069 63 2PX 0.00171 -0.00005 0.00063 0.00073 -0.00022 64 2PY 0.00189 -0.00125 0.00033 -0.00126 -0.00093 65 2PZ 0.00034 -0.00056 -0.00079 -0.00052 -0.00099 66 3S 0.00085 0.00166 -0.00174 -0.00292 0.00025 67 3PX 0.00143 0.00045 0.00133 0.00088 -0.00013 68 3PY 0.00180 0.00059 -0.00012 -0.00124 -0.00139 69 3PZ 0.00018 -0.00151 0.00093 0.00014 -0.00026 70 4XX 0.00000 -0.00007 -0.00001 0.00001 -0.00005 71 4YY -0.00009 0.00003 0.00007 0.00004 0.00002 72 4ZZ 0.00003 0.00008 -0.00016 -0.00002 -0.00011 73 4XY -0.00006 -0.00040 -0.00004 0.00000 -0.00006 74 4XZ -0.00001 -0.00004 -0.00014 0.00002 -0.00013 75 4YZ 0.00010 -0.00011 0.00020 -0.00009 0.00019 76 6 C 1S 0.00066 -0.00193 0.00036 -0.00028 0.00043 77 2S -0.00161 0.00383 -0.00095 0.00057 -0.00131 78 2PX 0.00031 -0.00968 -0.00075 -0.00042 -0.00132 79 2PY -0.00172 0.00408 -0.00158 0.00099 -0.00070 80 2PZ 0.00373 -0.00456 0.00273 -0.00335 0.00275 81 3S -0.00258 0.00336 0.00144 0.00060 -0.00064 82 3PX -0.00026 -0.00567 -0.00151 0.00016 -0.00078 83 3PY -0.00013 0.00314 -0.00105 -0.00100 -0.00167 84 3PZ 0.00133 -0.00042 -0.00007 -0.00128 0.00106 85 4XX 0.00005 -0.00011 0.00001 -0.00005 0.00009 86 4YY 0.00035 -0.00012 0.00008 -0.00025 0.00006 87 4ZZ -0.00027 -0.00016 0.00007 0.00033 0.00005 88 4XY -0.00006 -0.00026 -0.00006 -0.00008 -0.00005 89 4XZ -0.00006 0.00023 0.00010 0.00020 0.00018 90 4YZ -0.00004 -0.00020 0.00004 -0.00006 0.00002 91 7 H 1S 0.00654 -0.00226 0.00353 -0.00070 0.00328 92 2S 0.00714 -0.00258 0.00143 -0.00284 0.00149 93 8 H 1S -0.00578 -0.00705 -0.00990 -0.00626 0.00220 94 2S -0.00444 -0.00741 -0.00889 -0.00503 0.00252 95 9 H 1S 0.00270 0.00160 0.00756 0.00078 -0.00233 96 2S -0.00043 0.00324 0.00705 0.00066 -0.00265 97 10 H 1S -0.00012 -0.00079 0.00162 0.00031 0.00123 98 2S 0.00025 -0.00199 0.00254 0.00110 0.00178 99 11 H 1S -0.00007 0.00081 -0.00086 0.00019 -0.00072 100 2S -0.00031 0.00187 -0.00188 0.00024 -0.00174 101 12 H 1S 0.00006 -0.00217 0.00056 -0.00043 0.00069 102 2S -0.00009 -0.00316 0.00134 0.00063 0.00166 103 13 C 1S 0.00003 0.00050 0.00038 0.00042 -0.00008 104 2S -0.00022 -0.00107 -0.00071 -0.00107 0.00035 105 2PX 0.00284 0.00457 0.00066 0.00081 0.00036 106 2PY -0.00071 -0.00135 -0.00040 -0.00036 -0.00022 107 2PZ -0.00169 -0.00251 -0.00003 0.00008 -0.00084 108 3S -0.00125 -0.00270 -0.00136 -0.00062 0.00098 109 3PX 0.00209 0.00276 0.00007 0.00061 0.00028 110 3PY -0.00033 -0.00257 -0.00068 -0.00055 0.00030 111 3PZ -0.00131 -0.00178 -0.00051 -0.00031 -0.00062 112 4XX -0.00006 -0.00011 0.00012 0.00013 -0.00010 113 4YY 0.00005 0.00000 -0.00001 -0.00004 0.00003 114 4ZZ 0.00008 0.00012 -0.00004 -0.00001 0.00002 115 4XY -0.00005 0.00006 -0.00003 -0.00005 -0.00003 116 4XZ 0.00009 0.00026 -0.00001 -0.00010 0.00002 117 4YZ 0.00007 0.00005 0.00007 0.00011 -0.00001 118 14 C 1S 0.00001 -0.00016 0.00002 0.00023 0.00005 119 2S -0.00008 0.00035 0.00012 -0.00039 -0.00009 120 2PX 0.00133 0.00044 0.00015 0.00156 0.00041 121 2PY 0.00075 0.00031 -0.00039 -0.00014 0.00071 122 2PZ -0.00048 -0.00004 -0.00053 -0.00103 -0.00021 123 3S -0.00002 -0.00020 0.00068 -0.00133 -0.00091 124 3PX 0.00067 -0.00017 0.00054 0.00122 0.00033 125 3PY 0.00047 -0.00081 -0.00060 0.00003 0.00057 126 3PZ -0.00066 -0.00019 0.00011 -0.00086 -0.00004 127 4XX 0.00003 -0.00002 -0.00007 0.00001 -0.00002 128 4YY -0.00001 -0.00003 0.00001 -0.00003 0.00003 129 4ZZ 0.00001 0.00003 0.00004 0.00007 0.00001 130 4XY 0.00013 0.00023 0.00004 0.00002 0.00005 131 4XZ -0.00005 -0.00006 0.00000 0.00002 0.00000 132 4YZ -0.00013 -0.00018 0.00001 -0.00002 -0.00007 133 15 H 1S 0.00008 0.00030 -0.00049 -0.00093 0.00025 134 2S 0.00051 0.00254 0.00004 -0.00077 -0.00041 135 16 H 1S -0.00054 -0.00040 0.00033 0.00018 -0.00017 136 2S -0.00065 -0.00129 -0.00003 0.00048 0.00043 137 17 H 1S -0.00511 0.01314 0.00169 -0.00470 -0.01047 138 2S -0.00337 0.01364 0.00232 -0.00364 -0.00946 139 18 H 1S 0.00190 -0.00097 -0.00208 0.00076 0.00760 140 2S -0.00145 -0.00103 -0.00259 0.00070 0.00746 141 19 C 1S 0.00000 0.00011 -0.00001 0.00012 0.00000 142 2S -0.00023 -0.00036 0.00000 -0.00023 -0.00009 143 2PX 0.00021 0.00065 0.00000 0.00023 0.00020 144 2PY -0.00013 -0.00087 -0.00032 -0.00014 0.00001 145 2PZ 0.00010 0.00016 0.00004 0.00011 -0.00009 146 3S -0.00024 -0.00076 0.00002 -0.00033 -0.00014 147 3PX -0.00020 0.00032 -0.00003 -0.00014 0.00003 148 3PY -0.00032 -0.00110 -0.00037 -0.00001 0.00000 149 3PZ 0.00019 0.00051 -0.00001 0.00010 0.00010 150 4XX 0.00009 0.00017 0.00000 0.00003 0.00004 151 4YY -0.00006 -0.00011 -0.00001 -0.00003 0.00000 152 4ZZ 0.00001 -0.00001 0.00001 0.00002 -0.00002 153 4XY -0.00004 -0.00009 -0.00002 0.00003 -0.00001 154 4XZ -0.00001 -0.00008 0.00001 -0.00001 -0.00004 155 4YZ 0.00003 0.00009 0.00000 -0.00001 0.00003 156 20 O 1S -0.00008 -0.00048 -0.00014 -0.00004 -0.00009 157 2S 0.00029 0.00113 0.00024 -0.00001 0.00023 158 2PX -0.00161 -0.00363 -0.00018 -0.00019 -0.00050 159 2PY -0.00047 -0.00057 -0.00002 0.00045 0.00027 160 2PZ 0.00108 0.00235 -0.00008 0.00013 0.00117 161 3S 0.00022 0.00269 0.00112 0.00009 0.00005 162 3PX -0.00123 -0.00273 -0.00027 -0.00016 -0.00031 163 3PY -0.00027 -0.00060 -0.00008 0.00037 0.00016 164 3PZ 0.00116 0.00196 -0.00018 0.00011 0.00101 165 4XX -0.00008 -0.00019 -0.00006 -0.00002 0.00002 166 4YY 0.00004 0.00003 -0.00001 -0.00002 0.00002 167 4ZZ 0.00002 -0.00001 -0.00001 0.00003 0.00001 168 4XY 0.00006 0.00016 0.00001 0.00001 0.00002 169 4XZ 0.00002 0.00010 0.00001 -0.00002 0.00002 170 4YZ 0.00001 -0.00003 0.00002 0.00000 -0.00003 171 21 O 1S 0.00003 0.00011 0.00017 -0.00006 -0.00003 172 2S -0.00012 -0.00034 -0.00034 0.00013 -0.00002 173 2PX -0.00047 -0.00047 0.00025 -0.00064 -0.00013 174 2PY -0.00019 -0.00049 -0.00005 0.00020 -0.00009 175 2PZ 0.00025 0.00073 0.00016 0.00038 0.00034 176 3S -0.00016 -0.00058 -0.00126 0.00016 0.00041 177 3PX -0.00051 -0.00048 0.00023 -0.00058 -0.00025 178 3PY -0.00027 -0.00030 -0.00013 0.00013 -0.00005 179 3PZ 0.00025 0.00052 0.00030 0.00046 0.00017 180 4XX -0.00003 0.00005 0.00004 -0.00004 -0.00003 181 4YY -0.00003 -0.00003 0.00002 -0.00001 -0.00003 182 4ZZ 0.00000 -0.00004 0.00003 0.00002 -0.00004 183 4XY -0.00004 -0.00004 0.00002 -0.00002 -0.00001 184 4XZ -0.00001 -0.00001 -0.00001 0.00001 -0.00001 185 4YZ -0.00003 -0.00001 0.00001 -0.00001 -0.00001 186 22 H 1S 0.00030 0.00070 0.00000 0.00015 0.00026 187 2S 0.00080 0.00139 0.00004 0.00051 0.00047 188 23 H 1S -0.00005 -0.00019 0.00003 0.00000 -0.00018 189 2S -0.00008 -0.00058 0.00004 0.00012 -0.00031 31 32 33 34 35 31 3 C 1S 2.05093 32 2S -0.05356 0.30675 33 2PX 0.00216 -0.00247 0.39946 34 2PY 0.00197 -0.00049 0.00273 0.38112 35 2PZ 0.00106 -0.00015 -0.00826 0.00398 0.40015 36 3S -0.18822 0.28344 0.02739 0.00449 0.02951 37 3PX -0.00084 -0.00408 0.18488 0.00135 0.00023 38 3PY -0.00045 -0.00297 0.00883 0.17478 0.00087 39 3PZ 0.00065 -0.00479 0.00274 0.00166 0.17903 40 4XX -0.01716 -0.00165 -0.01424 -0.00838 0.01103 41 4YY -0.01550 -0.00526 0.00118 0.01525 0.00028 42 4ZZ -0.01720 -0.00155 0.00941 -0.01006 -0.01441 43 4XY -0.00095 0.00184 -0.01373 -0.00048 0.00100 44 4XZ 0.00087 -0.00221 0.01148 0.00052 0.00893 45 4YZ -0.00108 0.00202 0.00121 -0.00053 -0.01458 46 4 C 1S 0.01244 -0.02396 -0.04790 0.02375 -0.04592 47 2S -0.02357 0.03949 0.10349 -0.04948 0.09405 48 2PX 0.03607 -0.07420 -0.10582 0.08845 -0.13905 49 2PY -0.02998 0.05501 0.09324 -0.03186 0.08291 50 2PZ 0.04416 -0.09015 -0.15608 0.07090 -0.13091 51 3S 0.00108 0.01380 0.06880 -0.03175 0.09339 52 3PX 0.00169 -0.01259 -0.04389 0.03958 -0.03897 53 3PY -0.00483 0.01502 0.00853 -0.01131 0.01734 54 3PZ 0.00524 -0.01805 -0.05917 0.02975 -0.04187 55 4XX -0.00217 0.00325 -0.00835 -0.00373 0.00582 56 4YY 0.00156 -0.00345 -0.00282 0.00945 -0.00289 57 4ZZ -0.00143 0.00169 0.00375 -0.00316 -0.00993 58 4XY 0.00239 -0.00462 -0.00337 -0.00344 -0.00553 59 4XZ -0.00437 0.00808 0.00315 -0.00565 0.00345 60 4YZ 0.00280 -0.00538 -0.00632 -0.00256 -0.00441 61 5 C 1S -0.00306 0.00645 0.00664 -0.00144 0.01299 62 2S 0.00583 -0.01548 -0.01796 0.00334 -0.03365 63 2PX -0.00801 0.01869 -0.01458 -0.00706 0.02312 64 2PY -0.00176 0.00610 0.00155 0.00385 0.01219 65 2PZ -0.01006 0.02653 0.04034 -0.00504 0.03950 66 3S 0.00444 -0.01031 0.01306 -0.01033 -0.02963 67 3PX -0.00641 0.01376 -0.02221 -0.00644 0.01983 68 3PY -0.00522 0.00969 0.01513 0.00586 0.03845 69 3PZ -0.00358 0.00673 -0.00045 0.00697 0.01134 70 4XX -0.00080 0.00130 0.00055 -0.00089 0.00258 71 4YY 0.00084 -0.00166 -0.00297 0.00122 -0.00318 72 4ZZ -0.00123 0.00202 0.00498 -0.00142 0.00489 73 4XY -0.00009 0.00010 0.00083 -0.00141 0.00066 74 4XZ -0.00097 0.00212 0.00441 -0.00173 0.00494 75 4YZ 0.00088 -0.00188 -0.00294 0.00218 -0.00269 76 6 C 1S -0.00268 0.00477 0.00575 0.00391 0.00545 77 2S 0.00518 -0.00902 -0.00901 -0.00924 -0.01011 78 2PX -0.00449 0.01318 0.01475 -0.01091 0.01766 79 2PY -0.00369 0.00692 0.01711 -0.01170 0.01848 80 2PZ -0.00385 0.00530 0.00024 0.02809 -0.00079 81 3S 0.01311 -0.02268 -0.06530 -0.01718 -0.04682 82 3PX -0.00380 0.00985 0.02459 -0.01252 0.01384 83 3PY -0.00348 0.00517 0.01161 -0.00780 0.02513 84 3PZ -0.00236 0.00299 0.01822 0.01600 0.00413 85 4XX -0.00035 0.00054 0.00036 -0.00008 0.00076 86 4YY -0.00016 0.00029 -0.00029 0.00184 -0.00088 87 4ZZ 0.00006 -0.00012 0.00036 -0.00130 0.00025 88 4XY 0.00019 -0.00042 0.00099 0.00100 -0.00074 89 4XZ -0.00011 0.00015 -0.00019 -0.00036 0.00048 90 4YZ 0.00014 -0.00067 -0.00117 0.00007 -0.00095 91 7 H 1S -0.00735 0.01455 0.00327 0.03619 0.00280 92 2S -0.00920 0.01851 0.01493 0.05934 0.01380 93 8 H 1S 0.00849 -0.02092 0.02233 -0.02680 -0.00813 94 2S 0.01082 -0.02314 0.03249 -0.05106 -0.01880 95 9 H 1S -0.05287 0.10266 -0.24468 -0.08049 0.06953 96 2S -0.00681 0.02188 -0.21796 -0.06588 0.06412 97 10 H 1S 0.01192 -0.02350 -0.02591 0.03151 -0.02255 98 2S 0.01495 -0.02651 -0.05281 0.05872 -0.04426 99 11 H 1S -0.00724 0.01592 0.02366 -0.01142 0.02600 100 2S -0.00969 0.02215 0.04597 -0.01668 0.05317 101 12 H 1S -0.00076 0.00121 0.00236 0.00106 0.00145 102 2S -0.00031 0.00002 -0.00181 0.00123 -0.00429 103 13 C 1S -0.00111 0.00217 0.00250 0.00146 0.00247 104 2S 0.00181 -0.00414 -0.00432 -0.00201 -0.00326 105 2PX -0.00869 0.01777 0.02088 0.00592 0.01049 106 2PY 0.00054 -0.00136 0.00079 0.00077 0.00034 107 2PZ 0.00636 -0.01399 -0.01474 -0.00442 -0.01052 108 3S 0.00590 -0.00783 -0.01472 -0.00700 -0.01729 109 3PX -0.00658 0.01730 0.01932 0.00217 0.01182 110 3PY 0.00087 -0.00302 0.00355 0.00163 -0.00358 111 3PZ 0.00574 -0.00704 -0.00955 -0.00872 -0.00538 112 4XX -0.00012 0.00019 0.00068 0.00028 -0.00014 113 4YY 0.00005 0.00008 -0.00046 0.00026 0.00027 114 4ZZ -0.00043 0.00076 0.00081 0.00015 0.00080 115 4XY 0.00017 -0.00072 -0.00117 0.00033 0.00008 116 4XZ -0.00013 0.00013 0.00000 0.00030 -0.00001 117 4YZ -0.00020 0.00039 0.00086 0.00029 0.00017 118 14 C 1S -0.00252 0.00388 0.00833 -0.00134 -0.00374 119 2S 0.00480 -0.00790 -0.01838 0.00289 0.00643 120 2PX -0.00742 0.02077 0.02875 -0.00193 -0.00451 121 2PY -0.00329 0.00691 0.01257 -0.00483 -0.00858 122 2PZ 0.00118 -0.00214 -0.00752 -0.00437 -0.00897 123 3S 0.00752 -0.01862 -0.03652 0.00836 0.02679 124 3PX -0.00620 0.00786 0.01115 0.00189 -0.00121 125 3PY -0.00413 0.00703 0.02235 -0.00382 -0.01032 126 3PZ 0.00045 -0.00999 -0.01893 -0.00287 -0.00721 127 4XX -0.00102 0.00157 0.00369 -0.00007 -0.00053 128 4YY 0.00005 -0.00062 -0.00094 0.00025 -0.00026 129 4ZZ -0.00016 -0.00009 -0.00063 0.00044 0.00031 130 4XY -0.00019 0.00037 0.00065 0.00021 0.00053 131 4XZ -0.00002 0.00007 -0.00012 -0.00013 -0.00085 132 4YZ 0.00076 -0.00131 -0.00182 -0.00009 0.00048 133 15 H 1S -0.00055 0.00176 0.00018 -0.00125 0.00333 134 2S -0.00210 0.00548 0.00032 -0.00297 0.01127 135 16 H 1S 0.00421 -0.00921 -0.01301 0.00258 0.00493 136 2S 0.00015 -0.00447 0.00105 -0.00321 -0.01332 137 17 H 1S 0.00750 -0.01927 -0.00768 -0.02963 0.02138 138 2S 0.00827 -0.01896 -0.02006 -0.05420 0.03577 139 18 H 1S -0.05232 0.10153 0.05698 -0.09043 -0.24610 140 2S -0.00563 0.02059 0.05728 -0.07744 -0.22661 141 19 C 1S -0.00054 0.00085 0.00145 -0.00079 0.00008 142 2S 0.00146 -0.00316 -0.00494 0.00162 -0.00042 143 2PX -0.00150 0.00258 0.00379 -0.00213 -0.00053 144 2PY -0.00098 0.00132 0.00601 -0.00249 -0.00262 145 2PZ -0.00051 0.00143 0.00241 -0.00040 -0.00198 146 3S 0.00214 -0.00368 -0.00726 0.00447 -0.00090 147 3PX 0.00085 -0.00243 -0.00253 -0.00088 -0.00503 148 3PY -0.00014 0.00061 0.00592 -0.00186 -0.00317 149 3PZ -0.00081 0.00134 0.00148 -0.00003 0.00104 150 4XX -0.00030 0.00069 0.00092 0.00011 0.00026 151 4YY 0.00022 -0.00059 -0.00082 -0.00006 -0.00003 152 4ZZ -0.00011 0.00020 0.00015 -0.00007 -0.00029 153 4XY 0.00013 0.00007 0.00021 -0.00007 -0.00022 154 4XZ 0.00006 -0.00001 -0.00004 0.00004 -0.00048 155 4YZ -0.00009 0.00026 -0.00002 0.00008 -0.00009 156 20 O 1S 0.00015 0.00042 0.00037 -0.00041 -0.00059 157 2S -0.00021 -0.00070 -0.00066 0.00025 0.00108 158 2PX 0.00393 -0.00729 -0.00858 -0.00459 -0.00520 159 2PY 0.00083 0.00074 -0.00008 -0.00242 -0.00214 160 2PZ -0.00361 0.00760 0.00808 0.00167 0.00525 161 3S -0.00062 -0.00499 -0.00697 0.00506 0.00339 162 3PX 0.00366 -0.00589 -0.00780 -0.00547 -0.00518 163 3PY 0.00033 0.00159 0.00074 -0.00191 -0.00125 164 3PZ -0.00369 0.00831 0.00906 0.00125 0.00448 165 4XX 0.00027 -0.00037 -0.00026 -0.00051 -0.00048 166 4YY 0.00008 0.00010 0.00004 -0.00005 -0.00014 167 4ZZ -0.00004 0.00041 0.00041 -0.00037 0.00005 168 4XY -0.00015 0.00024 0.00029 0.00001 0.00011 169 4XZ -0.00001 -0.00003 0.00002 0.00013 -0.00009 170 4YZ 0.00000 -0.00006 0.00011 0.00004 -0.00009 171 21 O 1S 0.00044 -0.00157 -0.00371 0.00109 0.00111 172 2S -0.00137 0.00300 0.00679 -0.00234 -0.00124 173 2PX 0.00296 -0.01008 -0.01532 0.00093 0.00048 174 2PY 0.00165 0.00188 -0.00018 0.00206 -0.00205 175 2PZ 0.00003 -0.00152 0.00341 0.00211 0.00841 176 3S -0.00055 0.01056 0.02855 -0.00687 -0.01185 177 3PX 0.00206 -0.00959 -0.01531 -0.00032 0.00167 178 3PY 0.00172 0.00106 0.00127 0.00053 -0.00238 179 3PZ -0.00059 -0.00081 0.00060 0.00217 0.00828 180 4XX 0.00012 -0.00090 -0.00191 0.00015 0.00081 181 4YY -0.00010 -0.00042 -0.00058 0.00020 0.00036 182 4ZZ -0.00034 -0.00011 -0.00008 -0.00015 0.00070 183 4XY 0.00009 -0.00065 -0.00087 0.00031 0.00007 184 4XZ 0.00013 0.00010 0.00037 -0.00003 -0.00006 185 4YZ 0.00005 -0.00045 -0.00045 0.00006 0.00042 186 22 H 1S -0.00114 0.00218 0.00313 0.00017 0.00208 187 2S -0.00345 0.00717 0.01062 -0.00033 0.00672 188 23 H 1S 0.00011 0.00010 -0.00004 -0.00019 -0.00255 189 2S -0.00052 0.00167 0.00244 -0.00261 -0.00161 36 37 38 39 40 36 3S 0.31662 37 3PX 0.01343 0.08894 38 3PY 0.00454 0.00399 0.08740 39 3PZ 0.01442 0.00470 0.00054 0.08364 40 4XX 0.00061 -0.00655 -0.00340 0.00441 0.00161 41 4YY -0.00513 0.00060 0.00599 0.00026 -0.00038 42 4ZZ -0.00144 0.00411 -0.00421 -0.00604 -0.00066 43 4XY 0.00145 -0.00648 -0.00089 0.00022 0.00053 44 4XZ -0.00055 0.00512 0.00077 0.00403 -0.00012 45 4YZ 0.00172 0.00046 -0.00034 -0.00671 -0.00036 46 4 C 1S 0.00574 -0.00940 0.00508 -0.00844 -0.00124 47 2S 0.02217 0.03227 -0.00884 0.03021 0.00156 48 2PX -0.05715 -0.05670 0.04983 -0.07258 0.00791 49 2PY 0.11779 0.04712 0.00331 0.04276 0.00282 50 2PZ -0.11981 -0.07740 0.03349 -0.05936 -0.00508 51 3S -0.00960 0.01393 -0.00118 0.02438 0.00363 52 3PX 0.01346 -0.02374 0.02542 -0.02246 0.00668 53 3PY 0.02719 0.00357 -0.00175 0.00470 0.00209 54 3PZ -0.03146 -0.02816 0.00868 -0.01694 -0.00403 55 4XX 0.00542 -0.00302 -0.00205 0.00314 0.00072 56 4YY -0.00724 -0.00228 0.00365 -0.00214 -0.00025 57 4ZZ 0.00263 0.00258 -0.00115 -0.00367 -0.00050 58 4XY -0.00422 -0.00160 -0.00156 -0.00259 0.00023 59 4XZ 0.01029 0.00109 -0.00312 0.00117 0.00024 60 4YZ -0.00641 -0.00361 -0.00078 -0.00221 0.00007 61 5 C 1S 0.00807 0.00507 -0.00350 0.00772 0.00040 62 2S -0.01543 -0.01254 0.00783 -0.01716 -0.00111 63 2PX 0.07166 -0.00725 -0.01742 0.00501 0.00869 64 2PY -0.00865 -0.01113 0.00438 0.00144 0.00081 65 2PZ 0.03254 0.03982 -0.01673 0.02931 -0.00240 66 3S 0.01325 0.00855 0.00848 -0.00547 -0.00076 67 3PX 0.04952 -0.01467 -0.01147 0.00461 0.00586 68 3PY 0.02284 0.00355 0.00722 0.01771 0.00178 69 3PZ -0.00729 0.00516 0.00016 0.00544 -0.00163 70 4XX 0.00150 0.00067 -0.00085 0.00143 -0.00001 71 4YY -0.00463 -0.00173 -0.00016 -0.00177 -0.00013 72 4ZZ 0.00425 0.00267 -0.00012 0.00200 0.00034 73 4XY -0.00151 -0.00010 -0.00119 -0.00006 -0.00024 74 4XZ 0.00276 0.00257 -0.00113 0.00265 -0.00028 75 4YZ -0.00347 -0.00249 0.00223 -0.00177 -0.00002 76 6 C 1S 0.01276 0.00401 0.00322 0.00300 -0.00003 77 2S -0.02471 -0.00652 -0.00782 -0.00543 0.00016 78 2PX 0.01193 0.00232 -0.02237 -0.00004 -0.00104 79 2PY 0.02743 0.02113 -0.00754 0.01411 0.00096 80 2PZ 0.02149 -0.00156 0.02812 0.00024 0.00004 81 3S -0.06192 -0.03593 -0.01390 -0.02412 -0.00046 82 3PX 0.01099 0.00871 -0.01969 0.00260 -0.00163 83 3PY 0.02380 0.01073 0.00107 0.01506 0.00205 84 3PZ 0.01168 0.01061 0.01567 0.00320 0.00065 85 4XX 0.00171 0.00035 0.00006 0.00046 0.00006 86 4YY 0.00200 -0.00052 0.00223 -0.00037 0.00001 87 4ZZ -0.00190 0.00053 -0.00173 -0.00022 -0.00005 88 4XY -0.00316 0.00054 0.00070 -0.00025 -0.00043 89 4XZ 0.00127 -0.00016 -0.00043 0.00036 0.00007 90 4YZ -0.00103 -0.00135 0.00022 -0.00098 0.00011 91 7 H 1S 0.04866 -0.00062 0.03681 0.00266 -0.00016 92 2S 0.05329 0.00390 0.04916 0.00734 0.00001 93 8 H 1S -0.03329 0.01771 -0.01206 -0.00087 -0.00159 94 2S -0.03856 0.02212 -0.01847 -0.00802 -0.00110 95 9 H 1S 0.08698 -0.11387 -0.04156 0.02494 0.01312 96 2S 0.00976 -0.09997 -0.03170 0.02282 0.01314 97 10 H 1S -0.07034 -0.02243 0.00898 -0.01991 -0.00107 98 2S -0.07135 -0.03188 0.01736 -0.02752 -0.00228 99 11 H 1S 0.04112 0.02444 -0.01411 0.01728 0.00073 100 2S 0.05161 0.03546 -0.01672 0.03123 0.00122 101 12 H 1S 0.00394 0.00101 0.00013 -0.00072 -0.00012 102 2S 0.00086 -0.00221 -0.00083 -0.00433 -0.00076 103 13 C 1S 0.00506 0.00016 0.00059 0.00228 -0.00015 104 2S -0.00646 0.00019 0.00054 -0.00320 0.00025 105 2PX 0.06640 0.00533 -0.00025 0.01256 -0.00239 106 2PY -0.01067 0.00062 0.00521 0.00323 0.00105 107 2PZ -0.04808 0.00111 0.00526 -0.01129 0.00074 108 3S -0.02351 -0.00234 -0.00615 -0.01200 0.00063 109 3PX 0.04974 0.00345 -0.00337 0.01093 -0.00100 110 3PY -0.01821 0.00167 0.00512 -0.00281 -0.00021 111 3PZ -0.03325 -0.00066 -0.00081 -0.00581 0.00097 112 4XX -0.00132 0.00064 0.00024 -0.00021 -0.00006 113 4YY -0.00051 -0.00060 0.00012 -0.00002 0.00007 114 4ZZ 0.00260 0.00021 -0.00006 0.00076 -0.00007 115 4XY -0.00093 -0.00002 0.00104 0.00008 0.00035 116 4XZ 0.00191 0.00029 0.00101 0.00045 0.00009 117 4YZ 0.00113 0.00053 -0.00020 0.00033 -0.00034 118 14 C 1S 0.01272 0.00698 -0.00303 -0.00322 -0.00136 119 2S -0.02731 -0.01248 0.00508 0.00394 0.00219 120 2PX 0.02701 0.00066 -0.01966 -0.00522 -0.00744 121 2PY 0.02356 0.00632 -0.00941 -0.00968 -0.00215 122 2PZ -0.01480 -0.00749 0.00328 -0.01192 0.00482 123 3S -0.03284 -0.01725 0.01615 0.01053 0.00463 124 3PX 0.01695 -0.00040 -0.01069 -0.00266 -0.00474 125 3PY 0.01115 0.00820 -0.00503 -0.00539 -0.00286 126 3PZ -0.01681 -0.00773 0.00600 -0.00719 0.00364 127 4XX 0.00053 0.00120 0.00009 -0.00164 0.00008 128 4YY 0.00010 0.00021 0.00016 -0.00010 -0.00005 129 4ZZ 0.00097 -0.00054 -0.00022 0.00151 -0.00012 130 4XY 0.00252 0.00016 0.00030 0.00096 0.00002 131 4XZ -0.00241 -0.00067 -0.00049 0.00008 -0.00026 132 4YZ -0.00406 -0.00018 0.00080 0.00020 0.00012 133 15 H 1S 0.00836 -0.00247 -0.00017 0.00378 0.00117 134 2S 0.02173 -0.00375 -0.00075 0.00921 0.00199 135 16 H 1S -0.02192 -0.00374 0.00556 0.01039 -0.00003 136 2S -0.01601 0.00225 -0.00098 0.00217 -0.00259 137 17 H 1S -0.02029 -0.00205 -0.01691 0.01669 0.00168 138 2S -0.01040 -0.00786 -0.02235 0.02286 0.00396 139 18 H 1S 0.07881 0.02310 -0.04111 -0.11026 -0.00783 140 2S -0.00345 0.02449 -0.03434 -0.09887 -0.00873 141 19 C 1S 0.00408 0.00122 -0.00091 0.00031 -0.00031 142 2S -0.01164 -0.00217 0.00357 -0.00058 0.00073 143 2PX 0.01698 0.00153 -0.00550 0.00192 -0.00097 144 2PY 0.00750 0.00584 -0.00294 -0.00001 -0.00137 145 2PZ 0.00015 0.00061 -0.00067 -0.00484 -0.00043 146 3S -0.01289 -0.00265 0.00542 -0.00071 0.00106 147 3PX -0.00459 -0.00042 0.00044 -0.00326 -0.00011 148 3PY -0.00562 0.00172 -0.00378 -0.00148 -0.00128 149 3PZ 0.00581 -0.00013 -0.00114 0.00192 -0.00064 150 4XX 0.00219 -0.00009 -0.00032 0.00111 -0.00020 151 4YY -0.00107 0.00010 0.00016 -0.00035 0.00015 152 4ZZ -0.00025 -0.00010 -0.00011 -0.00077 -0.00003 153 4XY -0.00194 -0.00061 -0.00048 0.00010 -0.00004 154 4XZ -0.00198 -0.00010 0.00035 -0.00125 0.00006 155 4YZ -0.00025 -0.00042 0.00011 -0.00107 0.00010 156 20 O 1S -0.00489 -0.00124 -0.00170 -0.00039 -0.00012 157 2S 0.01225 0.00373 0.00436 0.00091 0.00034 158 2PX -0.03591 -0.00294 -0.00522 -0.00687 0.00105 159 2PY -0.01185 -0.00707 -0.00814 -0.00425 -0.00003 160 2PZ 0.03075 -0.00085 -0.00402 0.00183 -0.00118 161 3S 0.01358 0.00142 0.00753 0.00147 0.00070 162 3PX -0.02874 -0.00212 -0.00357 -0.00616 0.00108 163 3PY -0.00689 -0.00480 -0.00663 -0.00281 -0.00013 164 3PZ 0.03049 0.00030 -0.00307 0.00230 -0.00099 165 4XX -0.00159 0.00004 -0.00025 -0.00035 0.00000 166 4YY 0.00021 0.00025 0.00046 0.00005 0.00003 167 4ZZ 0.00074 -0.00005 -0.00043 0.00006 0.00003 168 4XY 0.00152 0.00009 0.00002 0.00013 -0.00007 169 4XZ 0.00053 0.00008 0.00030 -0.00008 0.00001 170 4YZ -0.00006 0.00024 0.00008 0.00010 -0.00005 171 21 O 1S -0.00155 -0.00042 0.00367 -0.00071 0.00051 172 2S -0.00300 -0.00191 -0.00816 0.00097 -0.00101 173 2PX -0.01343 0.00447 0.01166 -0.01572 0.00387 174 2PY -0.03549 -0.01304 0.00111 -0.00289 0.00036 175 2PZ 0.03276 0.00615 -0.00409 0.03341 -0.00241 176 3S 0.01109 0.01174 -0.01352 -0.00008 -0.00312 177 3PX -0.01575 -0.00004 0.00815 -0.01213 0.00320 178 3PY -0.02545 -0.00761 0.00040 -0.00169 0.00004 179 3PZ 0.02360 0.00190 -0.00476 0.02472 -0.00227 180 4XX -0.00072 -0.00083 0.00053 0.00058 0.00032 181 4YY -0.00274 -0.00091 0.00032 -0.00001 0.00003 182 4ZZ -0.00033 -0.00005 -0.00009 -0.00031 -0.00004 183 4XY -0.00088 0.00015 0.00069 -0.00047 0.00017 184 4XZ -0.00093 -0.00011 -0.00013 0.00010 -0.00010 185 4YZ 0.00078 0.00027 0.00010 0.00133 0.00000 186 22 H 1S 0.01396 0.00034 -0.00268 0.00684 -0.00083 187 2S 0.03205 0.00213 -0.00669 0.01308 -0.00196 188 23 H 1S -0.00594 -0.00051 0.00054 -0.00588 0.00010 189 2S -0.00472 0.00073 -0.00161 -0.00809 0.00038 41 42 43 44 45 41 4YY 0.00123 42 4ZZ -0.00029 0.00156 43 4XY -0.00020 -0.00031 0.00089 44 4XZ 0.00003 0.00001 -0.00040 0.00065 45 4YZ -0.00016 0.00052 0.00001 -0.00032 0.00095 46 4 C 1S 0.00066 -0.00153 0.00307 -0.00455 0.00296 47 2S -0.00218 0.00225 -0.00570 0.00898 -0.00534 48 2PX 0.00160 -0.00636 0.00321 -0.00380 0.00633 49 2PY -0.00988 0.00273 0.00243 0.00623 0.00254 50 2PZ 0.00164 0.00848 0.00650 -0.00419 0.00393 51 3S -0.00155 -0.00028 -0.00384 0.00794 -0.00518 52 3PX -0.00045 -0.00567 0.00178 -0.00103 0.00285 53 3PY -0.00350 0.00006 0.00226 0.00120 0.00178 54 3PZ 0.00121 0.00431 0.00329 -0.00202 0.00106 55 4XX -0.00030 -0.00057 0.00043 -0.00031 -0.00007 56 4YY 0.00084 -0.00041 -0.00024 -0.00014 -0.00018 57 4ZZ -0.00035 0.00080 0.00003 -0.00018 0.00051 58 4XY -0.00017 0.00011 0.00014 -0.00017 0.00025 59 4XZ -0.00032 -0.00005 -0.00001 0.00018 0.00001 60 4YZ -0.00012 0.00032 0.00019 -0.00010 0.00011 61 5 C 1S 0.00066 -0.00193 -0.00036 -0.00028 -0.00043 62 2S -0.00161 0.00383 0.00095 0.00057 0.00131 63 2PX 0.00031 -0.00968 0.00075 -0.00042 0.00132 64 2PY 0.00172 -0.00408 -0.00158 -0.00099 -0.00070 65 2PZ 0.00373 -0.00456 -0.00273 -0.00335 -0.00275 66 3S -0.00258 0.00336 -0.00144 0.00060 0.00064 67 3PX -0.00026 -0.00567 0.00151 0.00016 0.00078 68 3PY 0.00013 -0.00314 -0.00105 0.00100 -0.00167 69 3PZ 0.00133 -0.00042 0.00007 -0.00128 -0.00106 70 4XX 0.00005 -0.00011 -0.00001 -0.00005 -0.00009 71 4YY 0.00035 -0.00012 -0.00008 -0.00025 -0.00006 72 4ZZ -0.00027 -0.00016 -0.00007 0.00033 -0.00005 73 4XY 0.00006 0.00026 -0.00006 0.00008 -0.00005 74 4XZ -0.00006 0.00023 -0.00010 0.00020 -0.00018 75 4YZ 0.00004 0.00020 0.00004 0.00006 0.00002 76 6 C 1S -0.00013 -0.00007 0.00012 0.00034 0.00016 77 2S 0.00028 -0.00015 -0.00054 -0.00061 -0.00069 78 2PX 0.00171 -0.00005 -0.00063 0.00073 0.00022 79 2PY -0.00189 0.00125 0.00033 0.00126 -0.00093 80 2PZ 0.00034 -0.00056 0.00079 -0.00051 0.00099 81 3S 0.00085 0.00166 0.00174 -0.00292 -0.00025 82 3PX 0.00143 0.00045 -0.00133 0.00088 0.00013 83 3PY -0.00180 -0.00059 -0.00012 0.00124 -0.00139 84 3PZ 0.00018 -0.00151 -0.00093 0.00014 0.00026 85 4XX 0.00000 -0.00007 0.00001 0.00001 0.00005 86 4YY -0.00009 0.00003 -0.00007 0.00004 -0.00002 87 4ZZ 0.00003 0.00008 0.00016 -0.00002 0.00011 88 4XY 0.00006 0.00040 -0.00004 0.00000 -0.00006 89 4XZ -0.00001 -0.00004 0.00014 0.00002 0.00013 90 4YZ -0.00010 0.00011 0.00020 0.00009 0.00019 91 7 H 1S -0.00012 -0.00079 -0.00162 0.00031 -0.00123 92 2S 0.00026 -0.00199 -0.00254 0.00110 -0.00178 93 8 H 1S 0.00270 0.00160 -0.00756 0.00077 0.00233 94 2S -0.00044 0.00324 -0.00705 0.00066 0.00265 95 9 H 1S -0.00578 -0.00705 0.00990 -0.00626 -0.00220 96 2S -0.00444 -0.00742 0.00889 -0.00503 -0.00252 97 10 H 1S 0.00654 -0.00226 -0.00353 -0.00070 -0.00328 98 2S 0.00714 -0.00258 -0.00143 -0.00284 -0.00149 99 11 H 1S 0.00006 -0.00217 -0.00056 -0.00043 -0.00069 100 2S -0.00009 -0.00316 -0.00134 0.00063 -0.00166 101 12 H 1S -0.00007 0.00081 0.00086 0.00019 0.00072 102 2S -0.00031 0.00187 0.00188 0.00024 0.00174 103 13 C 1S 0.00001 -0.00016 -0.00002 0.00023 -0.00005 104 2S -0.00008 0.00035 -0.00012 -0.00039 0.00009 105 2PX 0.00133 0.00044 -0.00015 0.00156 -0.00041 106 2PY -0.00075 -0.00031 -0.00039 0.00014 0.00071 107 2PZ -0.00048 -0.00004 0.00053 -0.00103 0.00021 108 3S -0.00002 -0.00020 -0.00068 -0.00133 0.00091 109 3PX 0.00067 -0.00017 -0.00054 0.00122 -0.00033 110 3PY -0.00047 0.00081 -0.00060 -0.00003 0.00057 111 3PZ -0.00066 -0.00019 -0.00011 -0.00087 0.00004 112 4XX 0.00003 -0.00002 0.00007 0.00001 0.00002 113 4YY -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 114 4ZZ 0.00001 0.00003 -0.00004 0.00007 -0.00001 115 4XY -0.00013 -0.00023 0.00004 -0.00002 0.00005 116 4XZ -0.00005 -0.00006 0.00000 0.00002 0.00000 117 4YZ 0.00013 0.00018 0.00001 0.00002 -0.00007 118 14 C 1S 0.00003 0.00050 -0.00038 0.00042 0.00008 119 2S -0.00022 -0.00107 0.00071 -0.00107 -0.00035 120 2PX 0.00284 0.00457 -0.00066 0.00081 -0.00036 121 2PY 0.00071 0.00135 -0.00040 0.00036 -0.00022 122 2PZ -0.00169 -0.00251 0.00003 0.00008 0.00084 123 3S -0.00125 -0.00270 0.00136 -0.00062 -0.00098 124 3PX 0.00209 0.00276 -0.00007 0.00061 -0.00028 125 3PY 0.00033 0.00257 -0.00068 0.00055 0.00030 126 3PZ -0.00131 -0.00178 0.00051 -0.00031 0.00062 127 4XX -0.00006 -0.00011 -0.00012 0.00013 0.00010 128 4YY 0.00005 0.00000 0.00001 -0.00004 -0.00003 129 4ZZ 0.00008 0.00012 0.00004 -0.00001 -0.00002 130 4XY 0.00005 -0.00006 -0.00003 0.00005 -0.00003 131 4XZ 0.00009 0.00026 0.00001 -0.00010 -0.00002 132 4YZ -0.00007 -0.00005 0.00007 -0.00011 -0.00001 133 15 H 1S -0.00054 -0.00040 -0.00033 0.00018 0.00017 134 2S -0.00065 -0.00129 0.00003 0.00048 -0.00043 135 16 H 1S 0.00008 0.00030 0.00049 -0.00093 -0.00025 136 2S 0.00051 0.00254 -0.00004 -0.00077 0.00041 137 17 H 1S 0.00191 -0.00098 0.00207 0.00076 -0.00760 138 2S -0.00144 -0.00103 0.00259 0.00070 -0.00746 139 18 H 1S -0.00511 0.01314 -0.00170 -0.00470 0.01046 140 2S -0.00338 0.01364 -0.00232 -0.00364 0.00945 141 19 C 1S 0.00000 0.00011 0.00001 0.00012 0.00000 142 2S -0.00023 -0.00036 0.00000 -0.00023 0.00009 143 2PX 0.00021 0.00065 0.00000 0.00023 -0.00020 144 2PY 0.00013 0.00087 -0.00032 0.00014 0.00001 145 2PZ 0.00010 0.00016 -0.00004 0.00011 0.00009 146 3S -0.00024 -0.00076 -0.00002 -0.00033 0.00014 147 3PX -0.00020 0.00032 0.00003 -0.00014 -0.00003 148 3PY 0.00032 0.00110 -0.00037 0.00001 0.00000 149 3PZ 0.00019 0.00051 0.00001 0.00010 -0.00010 150 4XX 0.00009 0.00017 0.00000 0.00003 -0.00004 151 4YY -0.00006 -0.00011 0.00001 -0.00003 0.00000 152 4ZZ 0.00001 -0.00001 -0.00001 0.00002 0.00002 153 4XY 0.00004 0.00009 -0.00002 -0.00003 -0.00001 154 4XZ -0.00001 -0.00008 -0.00001 -0.00001 0.00004 155 4YZ -0.00003 -0.00009 0.00000 0.00001 0.00003 156 20 O 1S 0.00003 0.00011 -0.00017 -0.00006 0.00003 157 2S -0.00012 -0.00034 0.00034 0.00013 0.00002 158 2PX -0.00047 -0.00047 -0.00025 -0.00064 0.00013 159 2PY 0.00019 0.00049 -0.00005 -0.00020 -0.00009 160 2PZ 0.00025 0.00073 -0.00016 0.00038 -0.00034 161 3S -0.00016 -0.00058 0.00126 0.00016 -0.00041 162 3PX -0.00051 -0.00048 -0.00023 -0.00058 0.00025 163 3PY 0.00027 0.00030 -0.00013 -0.00013 -0.00005 164 3PZ 0.00025 0.00052 -0.00030 0.00046 -0.00017 165 4XX -0.00003 0.00005 -0.00004 -0.00004 0.00003 166 4YY -0.00003 -0.00003 -0.00002 -0.00001 0.00003 167 4ZZ 0.00000 -0.00004 -0.00003 0.00002 0.00004 168 4XY 0.00004 0.00004 0.00002 0.00002 -0.00001 169 4XZ -0.00001 -0.00001 0.00001 0.00001 0.00001 170 4YZ 0.00003 0.00001 0.00001 0.00001 -0.00001 171 21 O 1S -0.00008 -0.00048 0.00014 -0.00004 0.00009 172 2S 0.00029 0.00113 -0.00024 -0.00001 -0.00023 173 2PX -0.00161 -0.00363 0.00018 -0.00019 0.00050 174 2PY 0.00047 0.00057 -0.00002 -0.00045 0.00027 175 2PZ 0.00108 0.00235 0.00008 0.00013 -0.00117 176 3S 0.00022 0.00269 -0.00112 0.00009 -0.00005 177 3PX -0.00123 -0.00273 0.00027 -0.00015 0.00031 178 3PY 0.00027 0.00060 -0.00008 -0.00037 0.00016 179 3PZ 0.00116 0.00196 0.00018 0.00011 -0.00101 180 4XX -0.00008 -0.00019 0.00006 -0.00002 -0.00002 181 4YY 0.00004 0.00003 0.00001 -0.00002 -0.00002 182 4ZZ 0.00002 -0.00001 0.00001 0.00003 -0.00001 183 4XY -0.00006 -0.00016 0.00001 -0.00001 0.00002 184 4XZ 0.00002 0.00010 -0.00001 -0.00002 -0.00002 185 4YZ -0.00001 0.00003 0.00002 0.00000 -0.00003 186 22 H 1S 0.00030 0.00070 0.00000 0.00015 -0.00026 187 2S 0.00080 0.00139 -0.00004 0.00051 -0.00047 188 23 H 1S -0.00005 -0.00019 -0.00003 0.00000 0.00018 189 2S -0.00008 -0.00058 -0.00004 0.00012 0.00031 46 47 48 49 50 46 4 C 1S 2.05494 47 2S -0.06108 0.32600 48 2PX -0.00137 -0.00135 0.34895 49 2PY 0.00186 0.00372 -0.01259 0.41139 50 2PZ -0.00409 0.00570 0.03323 0.01965 0.39186 51 3S -0.19678 0.28869 0.04142 -0.00160 0.00461 52 3PX -0.00513 0.00814 0.20156 0.02642 -0.03981 53 3PY -0.00719 -0.00824 0.02145 0.13271 0.01204 54 3PZ 0.00797 -0.01694 -0.04362 -0.00316 0.16555 55 4XX -0.01165 -0.01268 0.00008 0.00550 -0.00825 56 4YY -0.01845 0.00165 0.00442 -0.02175 -0.00238 57 4ZZ -0.01376 -0.00746 -0.00382 0.00996 0.00779 58 4XY 0.00144 -0.00305 0.00713 0.00233 0.00298 59 4XZ -0.00268 0.00572 0.00067 0.00586 -0.00628 60 4YZ -0.00106 0.00231 0.00357 0.00095 0.01163 61 5 C 1S 0.01820 -0.03387 -0.01248 -0.03914 -0.06920 62 2S -0.03656 0.06338 0.02889 0.07809 0.14402 63 2PX 0.01017 -0.01982 0.18248 0.00827 -0.15744 64 2PY 0.03659 -0.07635 -0.00836 -0.05064 -0.15689 65 2PZ 0.07344 -0.14774 -0.12423 -0.15363 -0.18244 66 3S 0.00947 0.01599 0.01395 0.09103 0.06288 67 3PX -0.00716 0.00750 0.12104 0.02349 -0.07217 68 3PY 0.00664 -0.01372 0.00595 0.00957 -0.08828 69 3PZ 0.00572 -0.03329 -0.06024 -0.05155 -0.01035 70 4XX 0.00197 -0.00391 -0.00460 -0.00268 -0.00489 71 4YY 0.00121 -0.00333 -0.00045 -0.01327 -0.00352 72 4ZZ -0.00362 0.00683 0.00425 0.00905 -0.00331 73 4XY -0.00128 0.00250 -0.00552 -0.00056 0.00434 74 4XZ -0.00125 0.00243 -0.00985 0.00317 0.00244 75 4YZ -0.00482 0.00896 0.00406 -0.00230 0.00890 76 6 C 1S -0.00341 0.00799 0.00013 0.01143 0.00945 77 2S 0.00805 -0.01931 0.00050 -0.02691 -0.03038 78 2PX -0.00518 0.01249 -0.02109 0.00683 0.01522 79 2PY -0.01241 0.03302 -0.00143 0.03368 0.03576 80 2PZ -0.00307 0.00919 0.00883 0.00518 0.01473 81 3S -0.00219 -0.01801 -0.00517 -0.08499 0.04252 82 3PX 0.00079 0.00485 -0.02906 -0.00005 -0.00316 83 3PY -0.00504 0.01555 0.01319 0.04884 -0.01168 84 3PZ 0.00764 -0.00395 0.01656 -0.00307 -0.04323 85 4XX -0.00014 0.00036 0.00090 0.00028 -0.00088 86 4YY -0.00100 0.00208 0.00238 0.00428 0.00262 87 4ZZ -0.00001 -0.00008 -0.00204 -0.00059 0.00258 88 4XY -0.00018 0.00030 -0.00905 -0.00091 0.00719 89 4XZ -0.00027 0.00062 0.00203 0.00086 0.00005 90 4YZ -0.00211 0.00444 0.00466 0.00633 0.00605 91 7 H 1S -0.00248 0.00754 0.00732 0.00905 -0.00837 92 2S -0.00361 0.01354 0.02064 0.02463 -0.02720 93 8 H 1S -0.00199 0.00839 -0.02437 0.00437 -0.00381 94 2S -0.00264 0.00790 -0.03233 0.01229 -0.00475 95 9 H 1S 0.00784 -0.02317 0.02370 -0.00466 0.01466 96 2S 0.01198 -0.02844 0.06285 -0.00792 0.01757 97 10 H 1S -0.05974 0.11313 0.03569 -0.26354 -0.01523 98 2S -0.01318 0.02653 0.02584 -0.24292 0.00121 99 11 H 1S 0.01303 -0.02811 -0.00994 -0.00381 -0.04387 100 2S 0.01856 -0.03297 -0.02491 0.00037 -0.09600 101 12 H 1S -0.00745 0.01733 -0.00073 0.01536 0.03355 102 2S -0.01207 0.02472 -0.00396 0.03065 0.06995 103 13 C 1S -0.00087 0.00340 0.00345 0.00462 -0.00223 104 2S 0.00284 -0.00361 -0.00871 -0.00685 0.00600 105 2PX -0.00614 0.01795 0.00239 0.00664 -0.00500 106 2PY -0.00131 0.00280 0.01762 0.01472 -0.00876 107 2PZ 0.00598 -0.01530 -0.01206 -0.00694 0.00835 108 3S -0.00273 -0.01790 -0.00114 -0.04084 -0.00819 109 3PX -0.00469 0.01285 0.00853 0.00807 -0.02081 110 3PY 0.00257 0.00144 -0.01041 0.01209 0.01393 111 3PZ 0.00230 -0.01589 -0.00856 -0.00736 -0.00722 112 4XX -0.00010 0.00008 -0.00067 0.00035 0.00020 113 4YY 0.00014 -0.00011 0.00040 -0.00008 -0.00049 114 4ZZ -0.00016 0.00093 -0.00007 0.00083 -0.00005 115 4XY -0.00029 0.00009 0.00546 0.00217 -0.00308 116 4XZ -0.00012 0.00031 0.00234 0.00092 -0.00171 117 4YZ 0.00042 -0.00030 -0.00522 -0.00158 0.00311 118 14 C 1S -0.00178 0.00203 -0.01015 -0.00432 0.00361 119 2S 0.00088 -0.01175 0.01513 0.00318 -0.00713 120 2PX 0.00337 -0.00217 -0.09617 -0.03274 0.05344 121 2PY -0.00036 0.00341 -0.02837 -0.01781 0.01151 122 2PZ -0.00708 0.00896 0.08499 0.02217 -0.05580 123 3S 0.01627 -0.00059 0.03825 0.03810 0.00095 124 3PX -0.00364 0.00783 -0.05823 -0.02308 0.04996 125 3PY 0.00002 0.00570 -0.03774 0.00624 0.02707 126 3PZ 0.00155 0.00701 0.05985 0.01613 -0.01994 127 4XX -0.00145 0.00260 0.00450 0.00217 -0.00488 128 4YY -0.00025 -0.00060 -0.00146 -0.00225 0.00099 129 4ZZ -0.00002 -0.00077 -0.00198 -0.00006 0.00252 130 4XY -0.00060 0.00158 0.00189 -0.00082 -0.00154 131 4XZ 0.00108 -0.00262 -0.00601 -0.00200 0.00294 132 4YZ 0.00072 -0.00176 -0.00141 0.00062 0.00120 133 15 H 1S -0.00232 0.00538 0.01953 0.00854 -0.01188 134 2S -0.00405 0.00722 0.03565 0.01617 -0.03080 135 16 H 1S 0.00589 -0.01361 -0.02038 -0.00124 0.02040 136 2S 0.00655 -0.01226 -0.04792 -0.01065 0.04126 137 17 H 1S -0.00412 0.01082 -0.00465 0.01090 -0.01587 138 2S -0.00541 0.01200 -0.00031 0.02098 -0.02861 139 18 H 1S 0.00836 -0.01923 0.00782 -0.00216 0.03479 140 2S 0.01324 -0.02578 -0.00586 -0.01066 0.08286 141 19 C 1S 0.00027 0.00024 -0.00298 -0.00030 0.00114 142 2S -0.00037 -0.00033 0.00788 0.00138 -0.00187 143 2PX 0.00136 -0.00248 -0.01145 -0.00154 0.00334 144 2PY 0.00231 -0.00450 -0.02132 -0.00325 0.00770 145 2PZ -0.00019 0.00111 -0.00274 -0.00073 0.00114 146 3S -0.00011 -0.00143 0.01460 0.00083 -0.00542 147 3PX 0.00091 -0.00222 -0.00299 -0.00133 0.00394 148 3PY 0.00177 -0.00297 -0.02402 -0.00634 0.01165 149 3PZ 0.00031 -0.00114 -0.01039 -0.00087 0.00566 150 4XX 0.00038 -0.00037 -0.00278 -0.00051 0.00110 151 4YY -0.00008 0.00011 0.00156 0.00022 -0.00039 152 4ZZ -0.00012 0.00031 0.00053 0.00017 -0.00010 153 4XY 0.00018 -0.00052 -0.00176 -0.00063 0.00084 154 4XZ -0.00032 0.00043 0.00163 0.00015 -0.00077 155 4YZ -0.00046 0.00087 0.00279 0.00053 -0.00119 156 20 O 1S 0.00002 -0.00145 -0.00291 -0.00133 0.00101 157 2S -0.00038 0.00284 0.00860 0.00304 -0.00527 158 2PX 0.00122 -0.00718 -0.00223 -0.00519 0.00202 159 2PY 0.00050 -0.00170 -0.00767 -0.00657 0.00397 160 2PZ -0.00102 0.00620 -0.00800 -0.00389 0.00418 161 3S 0.00101 0.00704 0.01488 0.00945 0.00560 162 3PX 0.00035 -0.00720 0.00157 -0.00442 -0.00312 163 3PY 0.00002 -0.00141 -0.00583 -0.00675 0.00124 164 3PZ -0.00184 0.00707 -0.00302 -0.00182 -0.00072 165 4XX 0.00036 -0.00081 -0.00128 -0.00060 0.00032 166 4YY -0.00018 -0.00013 0.00076 -0.00003 -0.00104 167 4ZZ -0.00033 0.00024 0.00126 0.00029 -0.00124 168 4XY 0.00006 0.00026 -0.00034 -0.00010 0.00031 169 4XZ -0.00003 0.00020 0.00061 0.00015 -0.00021 170 4YZ 0.00003 -0.00005 -0.00071 -0.00019 0.00044 171 21 O 1S -0.00086 0.00337 0.01007 0.00120 -0.00238 172 2S 0.00268 -0.00668 -0.02195 -0.00203 0.00742 173 2PX -0.00889 0.01757 0.06629 0.01291 -0.02473 174 2PY -0.00038 -0.00094 -0.00085 -0.00424 0.00146 175 2PZ 0.00866 -0.01317 -0.06209 -0.01558 0.02921 176 3S 0.00061 -0.01746 -0.05591 -0.00874 0.00523 177 3PX -0.00485 0.01409 0.05227 0.01129 -0.01699 178 3PY 0.00011 -0.00345 -0.00650 -0.00475 0.00072 179 3PZ 0.00749 -0.00983 -0.05298 -0.01508 0.02888 180 4XX -0.00003 0.00044 0.00442 0.00134 -0.00168 181 4YY 0.00025 0.00059 -0.00045 -0.00067 0.00094 182 4ZZ 0.00030 0.00092 -0.00040 0.00037 0.00115 183 4XY -0.00038 0.00095 0.00295 0.00044 -0.00067 184 4XZ 0.00027 -0.00084 -0.00236 -0.00032 0.00077 185 4YZ 0.00036 -0.00061 -0.00133 0.00013 0.00079 186 22 H 1S 0.00153 -0.00249 -0.01279 -0.00197 0.00486 187 2S 0.00193 -0.00161 -0.02778 -0.00339 0.00985 188 23 H 1S -0.00090 0.00132 0.00532 0.00104 -0.00240 189 2S -0.00194 0.00386 0.01248 0.00334 -0.00852 51 52 53 54 55 51 3S 0.29354 52 3PX 0.03135 0.13458 53 3PY 0.00442 0.02086 0.05435 54 3PZ -0.02128 -0.05105 -0.00139 0.08688 55 4XX -0.01007 0.00215 0.00209 -0.00293 0.00127 56 4YY 0.00408 0.00070 -0.00642 -0.00124 -0.00040 57 4ZZ -0.00795 -0.00300 0.00273 0.00383 0.00022 58 4XY -0.00191 0.00336 0.00167 0.00000 0.00012 59 4XZ 0.00466 0.00247 0.00207 -0.00273 0.00009 60 4YZ 0.00248 0.00016 0.00083 0.00367 -0.00033 61 5 C 1S -0.01204 0.00123 -0.01122 -0.01450 0.00275 62 2S 0.03990 -0.00105 0.02913 0.03846 -0.00570 63 2PX -0.00233 0.13403 0.01794 -0.08770 0.00647 64 2PY -0.05278 0.00031 -0.00610 -0.07191 0.00276 65 2PZ -0.16228 -0.05752 -0.06277 -0.04941 0.00709 66 3S -0.02058 0.00534 0.01666 0.00407 -0.00163 67 3PX 0.01949 0.08767 0.01808 -0.04372 0.00328 68 3PY -0.00712 0.01720 0.00191 -0.04173 0.00219 69 3PZ -0.03123 -0.03953 -0.01564 0.00713 0.00056 70 4XX -0.00338 -0.00206 -0.00127 -0.00047 0.00031 71 4YY -0.00245 -0.00142 -0.00390 -0.00120 -0.00012 72 4ZZ 0.00651 0.00442 0.00289 -0.00262 0.00007 73 4XY 0.00289 -0.00489 0.00013 0.00337 -0.00022 74 4XZ -0.00010 -0.00561 -0.00002 0.00237 -0.00014 75 4YZ 0.01073 0.00132 -0.00060 0.00332 -0.00052 76 6 C 1S 0.00706 0.00155 0.00344 0.00614 0.00018 77 2S -0.01922 -0.00072 -0.00954 -0.01691 -0.00032 78 2PX 0.03006 -0.03301 0.01632 0.02828 -0.00004 79 2PY 0.02491 0.01268 -0.00508 0.02793 0.00146 80 2PZ 0.04787 0.01350 0.00176 0.01867 0.00054 81 3S -0.00699 -0.02003 -0.02323 0.02045 -0.00182 82 3PX 0.00547 -0.02961 0.00540 0.01332 -0.00031 83 3PY 0.01195 0.02142 0.00733 -0.00761 0.00178 84 3PZ 0.00647 0.02114 -0.00345 -0.02031 0.00101 85 4XX 0.00071 0.00118 -0.00002 -0.00014 0.00010 86 4YY 0.00177 0.00133 0.00120 -0.00025 -0.00014 87 4ZZ 0.00061 -0.00192 0.00061 0.00243 0.00001 88 4XY 0.00034 -0.00702 -0.00063 0.00475 -0.00025 89 4XZ 0.00094 0.00233 0.00008 0.00025 0.00002 90 4YZ 0.00699 0.00236 0.00322 0.00245 -0.00016 91 7 H 1S 0.00683 0.00885 -0.00887 -0.00707 0.00003 92 2S 0.01579 0.02052 -0.00299 -0.01990 0.00000 93 8 H 1S -0.00715 -0.02215 -0.00996 -0.01260 -0.00032 94 2S -0.00385 -0.02883 -0.00251 -0.01210 -0.00043 95 9 H 1S -0.01004 0.02695 0.01210 0.00690 0.00852 96 2S -0.00441 0.04469 0.01397 -0.00203 0.00744 97 10 H 1S 0.11156 0.00248 -0.08502 -0.01081 -0.00811 98 2S 0.03260 -0.00816 -0.07297 0.00333 -0.00547 99 11 H 1S -0.05137 0.00537 -0.00706 -0.01816 0.00274 100 2S -0.05570 0.00627 -0.00967 -0.03605 0.00426 101 12 H 1S 0.03976 -0.00069 0.00619 0.02891 -0.00008 102 2S 0.04600 -0.00681 0.01435 0.04556 -0.00094 103 13 C 1S -0.00191 0.00291 -0.00119 -0.00259 0.00024 104 2S -0.00263 -0.00729 -0.00026 0.00498 -0.00030 105 2PX -0.00496 0.01484 -0.01266 0.00067 -0.00127 106 2PY 0.00301 0.01430 -0.00281 -0.01855 0.00119 107 2PZ -0.00919 -0.02574 0.00905 -0.00178 0.00139 108 3S -0.00974 -0.00299 -0.00290 -0.00038 0.00013 109 3PX -0.00119 0.01712 -0.00775 -0.00678 -0.00033 110 3PY 0.00634 -0.01234 0.00361 0.00139 -0.00014 111 3PZ -0.00801 -0.01411 0.00454 -0.00697 0.00142 112 4XX 0.00043 -0.00098 0.00086 -0.00015 -0.00003 113 4YY 0.00088 0.00024 0.00030 -0.00009 0.00002 114 4ZZ -0.00051 0.00054 -0.00100 -0.00011 0.00000 115 4XY -0.00001 0.00373 0.00080 -0.00275 0.00022 116 4XZ -0.00077 0.00234 -0.00078 -0.00178 0.00009 117 4YZ -0.00202 -0.00404 -0.00121 0.00259 -0.00017 118 14 C 1S 0.00643 0.00004 -0.00140 0.00539 -0.00117 119 2S -0.00116 0.00216 0.00541 -0.00889 0.00203 120 2PX 0.00328 -0.06339 -0.00958 0.04567 -0.00413 121 2PY 0.00311 -0.01664 0.00035 0.02345 -0.00259 122 2PZ 0.03656 0.06051 0.02168 -0.04285 0.00356 123 3S 0.01385 0.01594 0.01742 -0.01387 0.00247 124 3PX 0.00397 -0.04195 -0.00784 0.03718 -0.00353 125 3PY 0.00071 -0.02788 -0.00033 0.02218 -0.00196 126 3PZ 0.01977 0.03871 0.01251 -0.02313 0.00187 127 4XX 0.00639 0.00377 0.00275 -0.00391 -0.00016 128 4YY -0.00161 -0.00109 -0.00074 0.00119 -0.00007 129 4ZZ -0.00389 -0.00145 -0.00224 0.00186 0.00014 130 4XY -0.00038 0.00156 -0.00189 -0.00098 -0.00005 131 4XZ -0.00235 -0.00458 -0.00115 0.00211 0.00007 132 4YZ -0.00168 -0.00232 0.00026 -0.00021 0.00008 133 15 H 1S 0.00796 0.02138 -0.00249 -0.01045 0.00033 134 2S 0.00730 0.03644 -0.00297 -0.02163 0.00129 135 16 H 1S -0.02748 -0.02254 -0.01069 0.00693 0.00073 136 2S -0.03276 -0.04294 -0.01626 0.02357 -0.00068 137 17 H 1S 0.01434 0.00148 -0.00439 -0.00934 0.00148 138 2S 0.01288 0.01139 -0.00184 -0.01853 0.00239 139 18 H 1S -0.03973 -0.00861 0.00045 0.01726 -0.00315 140 2S -0.04434 -0.02828 -0.00504 0.03715 -0.00459 141 19 C 1S -0.00368 -0.00193 -0.00126 0.00180 0.00012 142 2S 0.00581 0.00376 0.00123 -0.00621 -0.00003 143 2PX -0.01153 -0.00373 -0.00221 0.01195 0.00057 144 2PY -0.01392 -0.01392 0.00029 0.01122 0.00046 145 2PZ 0.00543 -0.00371 0.00570 0.00117 -0.00027 146 3S 0.00443 0.00691 0.00086 -0.00892 0.00036 147 3PX -0.00017 -0.00163 0.00249 0.00283 0.00001 148 3PY -0.00332 -0.01831 -0.00133 0.01093 -0.00026 149 3PZ -0.00744 -0.00652 -0.00363 0.00588 0.00012 150 4XX -0.00272 -0.00166 -0.00215 0.00123 0.00011 151 4YY 0.00080 0.00111 0.00083 -0.00030 -0.00008 152 4ZZ 0.00178 0.00019 0.00126 -0.00036 -0.00006 153 4XY 0.00033 -0.00147 -0.00048 0.00065 -0.00003 154 4XZ 0.00332 0.00067 0.00188 -0.00154 -0.00013 155 4YZ 0.00359 0.00202 0.00136 -0.00160 -0.00013 156 20 O 1S 0.00457 -0.00208 0.00260 0.00092 -0.00012 157 2S -0.01157 0.00613 -0.00614 -0.00469 0.00034 158 2PX 0.01281 -0.00675 0.01517 0.00523 -0.00028 159 2PY 0.00841 -0.00804 -0.00076 0.00885 -0.00028 160 2PZ -0.00223 0.00040 -0.01152 0.00888 -0.00064 161 3S -0.00786 0.01128 -0.00441 0.00202 -0.00003 162 3PX 0.00781 -0.00338 0.01144 -0.00045 0.00008 163 3PY 0.00527 -0.00638 -0.00116 0.00584 -0.00023 164 3PZ -0.00102 0.00407 -0.00956 0.00421 -0.00059 165 4XX -0.00078 -0.00131 -0.00004 0.00027 0.00006 166 4YY -0.00018 0.00066 -0.00002 -0.00119 0.00002 167 4ZZ 0.00069 0.00124 0.00035 -0.00071 -0.00001 168 4XY -0.00056 -0.00016 -0.00050 0.00023 -0.00001 169 4XZ 0.00010 0.00064 -0.00005 -0.00038 -0.00001 170 4YZ -0.00019 -0.00054 0.00017 0.00034 -0.00004 171 21 O 1S 0.00144 0.00263 -0.00207 -0.00641 0.00006 172 2S 0.00391 -0.00682 0.00694 0.01294 -0.00007 173 2PX 0.04869 0.04552 0.02806 -0.03116 -0.00328 174 2PY 0.02111 -0.01180 -0.00718 -0.01289 -0.00016 175 2PZ -0.09211 -0.03824 -0.05302 0.04298 0.00251 176 3S -0.02042 -0.02385 0.00111 0.02508 -0.00019 177 3PX 0.04106 0.03457 0.02404 -0.02365 -0.00191 178 3PY 0.00961 -0.01157 -0.00613 -0.00743 0.00012 179 3PZ -0.06529 -0.03393 -0.03855 0.03639 0.00158 180 4XX 0.00033 0.00300 0.00034 -0.00159 0.00023 181 4YY 0.00178 -0.00115 -0.00060 -0.00051 -0.00007 182 4ZZ 0.00200 -0.00059 0.00102 0.00014 -0.00017 183 4XY 0.00204 0.00209 0.00096 -0.00127 -0.00014 184 4XZ -0.00053 -0.00173 -0.00002 0.00067 0.00003 185 4YZ -0.00375 -0.00076 -0.00165 0.00120 0.00017 186 22 H 1S -0.01619 -0.00530 -0.01053 0.00920 0.00061 187 2S -0.02884 -0.01287 -0.01947 0.01837 0.00067 188 23 H 1S 0.01210 0.00158 0.00876 -0.00402 -0.00031 189 2S 0.02085 0.00651 0.01474 -0.00778 -0.00056 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00083 0.00134 58 4XY -0.00016 0.00014 0.00038 59 4XZ -0.00034 -0.00007 0.00002 0.00090 60 4YZ 0.00008 0.00006 0.00024 -0.00012 0.00071 61 5 C 1S 0.00162 -0.00434 -0.00115 -0.00133 -0.00435 62 2S -0.00337 0.00759 0.00233 0.00236 0.00871 63 2PX 0.00018 -0.00511 0.00459 0.01199 -0.00393 64 2PY 0.01232 -0.00900 0.00024 -0.00174 0.00305 65 2PZ 0.00174 0.00395 -0.00387 -0.00221 -0.00980 66 3S -0.00546 0.00806 0.00182 0.00125 0.00542 67 3PX 0.00019 -0.00416 0.00308 0.00835 -0.00080 68 3PY 0.00297 -0.00397 -0.00027 0.00080 -0.00012 69 3PZ 0.00071 0.00238 -0.00168 -0.00240 -0.00183 70 4XX -0.00004 -0.00013 -0.00014 -0.00008 -0.00041 71 4YY 0.00096 -0.00047 -0.00005 -0.00026 0.00008 72 4ZZ -0.00069 0.00016 0.00002 0.00040 -0.00031 73 4XY 0.00013 -0.00017 0.00001 0.00009 0.00014 74 4XZ -0.00045 0.00046 -0.00021 0.00017 -0.00007 75 4YZ 0.00038 -0.00038 -0.00005 -0.00030 0.00039 76 6 C 1S -0.00185 0.00103 -0.00017 0.00043 -0.00123 77 2S 0.00428 -0.00218 0.00048 -0.00068 0.00226 78 2PX 0.00018 -0.00229 0.00264 0.00707 -0.00037 79 2PY -0.00989 0.00349 -0.00132 0.00076 -0.00717 80 2PZ -0.00142 0.00131 -0.00153 -0.00333 -0.00061 81 3S 0.00641 -0.00234 0.00039 -0.00340 0.00410 82 3PX 0.00066 -0.00170 0.00147 0.00530 -0.00031 83 3PY -0.00506 0.00134 -0.00021 0.00078 -0.00249 84 3PZ -0.00003 -0.00003 -0.00093 -0.00191 -0.00173 85 4XX -0.00018 0.00002 -0.00005 0.00005 -0.00020 86 4YY -0.00003 0.00017 0.00007 0.00008 0.00038 87 4ZZ -0.00025 0.00009 0.00001 -0.00001 -0.00028 88 4XY -0.00002 0.00023 -0.00017 -0.00047 0.00009 89 4XZ -0.00012 -0.00001 -0.00005 0.00007 -0.00005 90 4YZ -0.00015 -0.00012 0.00015 0.00009 0.00029 91 7 H 1S 0.00087 -0.00035 -0.00061 -0.00011 0.00036 92 2S 0.00156 -0.00131 -0.00078 0.00002 0.00046 93 8 H 1S -0.00102 0.00150 0.00087 -0.00039 0.00054 94 2S -0.00202 0.00252 0.00114 -0.00120 0.00035 95 9 H 1S -0.00239 -0.00292 0.00078 0.00298 0.00156 96 2S -0.00166 -0.00322 0.00206 0.00037 0.00201 97 10 H 1S 0.01662 -0.01016 -0.00237 -0.00185 0.00063 98 2S 0.01575 -0.00812 -0.00162 -0.00344 0.00082 99 11 H 1S -0.00556 0.00658 -0.00010 0.00402 -0.00406 100 2S -0.00527 0.00408 -0.00095 0.00382 -0.00629 101 12 H 1S -0.00253 0.00052 -0.00010 -0.00007 -0.00104 102 2S -0.00367 0.00154 -0.00001 -0.00002 -0.00036 103 13 C 1S -0.00007 0.00001 -0.00027 0.00049 0.00025 104 2S 0.00036 0.00038 0.00025 -0.00107 -0.00040 105 2PX 0.00064 -0.00194 -0.00123 0.00619 0.00130 106 2PY -0.00103 0.00083 -0.00074 -0.00141 0.00016 107 2PZ -0.00063 0.00185 0.00073 -0.00555 -0.00105 108 3S 0.00170 0.00004 0.00048 -0.00209 -0.00116 109 3PX 0.00053 -0.00198 -0.00048 0.00506 0.00053 110 3PY -0.00098 0.00133 -0.00017 -0.00188 0.00013 111 3PZ -0.00051 0.00116 0.00049 -0.00352 -0.00100 112 4XX -0.00004 0.00004 -0.00002 -0.00011 -0.00003 113 4YY -0.00001 -0.00003 0.00003 -0.00004 -0.00003 114 4ZZ 0.00001 -0.00004 -0.00007 0.00023 0.00008 115 4XY -0.00012 0.00002 0.00009 -0.00026 -0.00010 116 4XZ -0.00006 0.00003 -0.00008 -0.00006 -0.00001 117 4YZ 0.00007 0.00005 -0.00009 0.00011 0.00008 118 14 C 1S 0.00008 -0.00041 -0.00011 0.00101 0.00033 119 2S -0.00132 0.00005 0.00072 -0.00281 -0.00076 120 2PX 0.00200 -0.00061 -0.00214 0.00601 0.00200 121 2PY 0.00199 -0.00069 0.00057 0.00293 -0.00008 122 2PZ -0.00090 -0.00119 0.00182 -0.00182 -0.00168 123 3S -0.00286 0.00019 0.00121 -0.00361 -0.00034 124 3PX 0.00204 -0.00070 -0.00115 0.00414 0.00204 125 3PY -0.00003 0.00085 -0.00007 0.00154 0.00065 126 3PZ -0.00072 -0.00039 0.00128 -0.00210 -0.00043 127 4XX 0.00001 -0.00010 -0.00002 0.00029 -0.00009 128 4YY 0.00015 0.00002 -0.00001 -0.00009 0.00000 129 4ZZ -0.00003 0.00004 -0.00003 0.00001 0.00010 130 4XY 0.00011 -0.00014 -0.00001 0.00024 0.00002 131 4XZ -0.00007 0.00016 -0.00011 -0.00027 0.00001 132 4YZ -0.00014 0.00021 0.00003 -0.00044 -0.00005 133 15 H 1S -0.00020 -0.00034 -0.00021 0.00086 0.00012 134 2S -0.00042 -0.00109 -0.00013 0.00196 0.00006 135 16 H 1S -0.00119 0.00145 -0.00043 -0.00289 0.00033 136 2S -0.00045 0.00205 -0.00066 -0.00206 0.00100 137 17 H 1S -0.00152 -0.00049 0.00075 0.00039 0.00062 138 2S -0.00248 -0.00056 0.00054 0.00038 0.00067 139 18 H 1S -0.00269 0.00875 0.00196 0.00197 0.00112 140 2S -0.00207 0.00871 0.00230 -0.00141 0.00287 141 19 C 1S 0.00016 0.00000 -0.00009 0.00028 0.00002 142 2S -0.00029 0.00021 0.00009 -0.00103 -0.00011 143 2PX -0.00007 -0.00019 -0.00001 0.00039 0.00014 144 2PY -0.00011 0.00036 -0.00032 -0.00031 0.00006 145 2PZ 0.00020 0.00013 -0.00026 0.00035 0.00013 146 3S -0.00018 0.00015 0.00023 -0.00132 -0.00028 147 3PX -0.00014 0.00032 -0.00005 -0.00112 0.00004 148 3PY 0.00009 0.00034 -0.00020 -0.00033 0.00009 149 3PZ 0.00009 0.00010 -0.00030 0.00018 0.00027 150 4XX 0.00000 -0.00001 -0.00007 0.00008 0.00004 151 4YY 0.00002 0.00000 0.00007 -0.00004 -0.00001 152 4ZZ 0.00000 -0.00003 -0.00001 0.00008 0.00002 153 4XY -0.00001 0.00002 0.00002 -0.00005 -0.00001 154 4XZ 0.00001 -0.00001 0.00000 0.00002 -0.00003 155 4YZ 0.00004 -0.00006 0.00000 0.00017 0.00001 156 20 O 1S -0.00012 -0.00010 0.00009 -0.00001 -0.00003 157 2S 0.00021 0.00019 -0.00022 -0.00001 -0.00002 158 2PX -0.00017 0.00013 0.00113 -0.00181 -0.00051 159 2PY 0.00052 -0.00023 0.00053 0.00036 -0.00004 160 2PZ 0.00104 -0.00054 -0.00061 0.00291 0.00067 161 3S 0.00004 0.00037 -0.00019 -0.00034 0.00034 162 3PX -0.00017 0.00021 0.00088 -0.00171 -0.00056 163 3PY 0.00054 -0.00038 0.00043 0.00067 -0.00006 164 3PZ 0.00085 -0.00068 -0.00053 0.00291 0.00055 165 4XX -0.00001 0.00007 0.00002 -0.00018 -0.00003 166 4YY -0.00001 0.00001 -0.00003 -0.00004 -0.00002 167 4ZZ 0.00000 -0.00008 0.00001 0.00017 0.00001 168 4XY 0.00003 -0.00002 -0.00002 0.00010 0.00002 169 4XZ 0.00000 0.00001 -0.00003 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 -0.00002 -0.00001 171 21 O 1S 0.00031 0.00003 0.00009 0.00002 -0.00011 172 2S -0.00072 -0.00014 -0.00028 -0.00003 0.00026 173 2PX 0.00077 -0.00034 0.00102 0.00068 -0.00025 174 2PY 0.00000 0.00011 0.00006 -0.00041 -0.00032 175 2PZ 0.00015 0.00078 -0.00019 -0.00164 0.00033 176 3S -0.00078 0.00104 -0.00071 -0.00046 -0.00033 177 3PX 0.00033 -0.00043 0.00084 0.00008 -0.00012 178 3PY -0.00010 0.00035 -0.00010 -0.00086 -0.00035 179 3PZ 0.00028 0.00031 -0.00031 -0.00070 0.00054 180 4XX -0.00008 -0.00007 0.00009 -0.00016 -0.00002 181 4YY 0.00004 -0.00002 -0.00001 -0.00008 0.00002 182 4ZZ 0.00001 -0.00003 -0.00003 0.00015 0.00008 183 4XY 0.00002 -0.00001 0.00002 -0.00003 0.00001 184 4XZ -0.00005 0.00005 -0.00005 -0.00011 -0.00001 185 4YZ -0.00004 0.00006 0.00001 -0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 -0.00014 0.00018 0.00016 187 2S 0.00015 -0.00040 -0.00043 0.00174 0.00049 188 23 H 1S -0.00002 0.00003 -0.00004 -0.00001 -0.00002 189 2S -0.00005 -0.00026 0.00022 0.00094 -0.00021 61 62 63 64 65 61 5 C 1S 2.05282 62 2S -0.06255 0.32755 63 2PX 0.00140 -0.00252 0.35515 64 2PY 0.00097 0.00036 0.00138 0.41443 65 2PZ -0.00131 -0.00543 0.03125 0.00023 0.40211 66 3S -0.15830 0.24228 -0.00290 0.01317 0.04226 67 3PX -0.00113 0.00315 0.21933 0.01073 -0.03527 68 3PY 0.00251 -0.01345 0.02697 0.13648 -0.00083 69 3PZ -0.00982 0.03047 -0.04209 -0.01216 0.12272 70 4XX -0.01240 -0.01304 -0.00071 -0.00285 0.00347 71 4YY -0.01693 -0.00310 -0.00128 0.01322 0.00403 72 4ZZ -0.01781 -0.00166 0.00664 -0.01342 -0.00166 73 4XY 0.00134 -0.00254 -0.00125 0.00159 -0.00728 74 4XZ -0.00350 0.00743 -0.00287 -0.00739 0.00687 75 4YZ 0.00175 -0.00281 -0.00873 0.00073 -0.01435 76 6 C 1S 0.01657 -0.03200 0.00531 -0.07761 -0.00242 77 2S -0.03200 0.05429 -0.00509 0.16009 0.00890 78 2PX 0.00531 -0.00509 0.15911 -0.00477 -0.06115 79 2PY 0.07761 -0.16009 0.00477 -0.31360 -0.00717 80 2PZ -0.00241 0.00889 -0.06115 0.00715 0.03633 81 3S -0.00528 0.03319 -0.06257 0.12723 -0.01565 82 3PX 0.00336 -0.00532 0.10962 0.00899 -0.03494 83 3PY 0.01369 -0.04242 0.01074 -0.09234 -0.00476 84 3PZ 0.00238 -0.01064 -0.02031 0.02058 0.04579 85 4XX 0.00227 -0.00499 0.00125 -0.00696 0.00063 86 4YY -0.00698 0.01226 0.00003 0.00598 -0.00110 87 4ZZ 0.00297 -0.00672 0.00035 -0.01109 -0.00035 88 4XY 0.00005 -0.00010 -0.01330 -0.00062 -0.00048 89 4XZ 0.00043 -0.00120 0.00055 -0.00204 -0.00042 90 4YZ 0.00025 0.00026 -0.00001 0.00122 -0.01310 91 7 H 1S -0.00834 0.01853 -0.00155 0.03521 -0.00164 92 2S -0.01169 0.02553 0.00347 0.06912 -0.01169 93 8 H 1S -0.00129 0.00194 -0.00672 -0.00025 -0.00058 94 2S -0.00202 0.00358 -0.02594 -0.00482 0.00549 95 9 H 1S 0.00146 -0.00211 0.03905 0.00246 -0.01315 96 2S 0.00149 -0.00233 0.03686 -0.00133 -0.01425 97 10 H 1S 0.01202 -0.02505 -0.00096 0.03529 0.02659 98 2S 0.01331 -0.02557 -0.00976 0.07177 0.04540 99 11 H 1S -0.06047 0.11437 0.10770 -0.13133 0.20427 100 2S -0.01307 0.02614 0.10364 -0.11575 0.18743 101 12 H 1S 0.01228 -0.02561 -0.00303 -0.04307 -0.02281 102 2S 0.01413 -0.02480 -0.01688 -0.08410 -0.04848 103 13 C 1S -0.00081 0.00203 0.00961 0.00215 -0.00592 104 2S 0.00108 -0.00181 -0.02494 -0.00412 0.01178 105 2PX -0.00283 0.00628 0.07962 0.01586 -0.04182 106 2PY -0.00030 0.00018 -0.00869 -0.00476 0.00047 107 2PZ 0.00256 -0.00486 -0.07392 -0.01329 0.03685 108 3S 0.00322 -0.01717 -0.02582 -0.00651 0.04043 109 3PX -0.00175 0.00019 0.07629 0.02019 -0.03053 110 3PY -0.00071 0.00701 -0.03392 -0.00773 0.00101 111 3PZ 0.00133 -0.00757 -0.04358 -0.00502 0.03448 112 4XX -0.00011 0.00030 -0.00113 -0.00025 0.00034 113 4YY -0.00013 0.00012 -0.00060 0.00051 0.00067 114 4ZZ -0.00033 0.00043 0.00323 0.00056 -0.00212 115 4XY 0.00019 -0.00064 -0.00062 -0.00022 0.00096 116 4XZ 0.00001 -0.00032 -0.00079 0.00004 0.00078 117 4YZ -0.00005 0.00062 -0.00010 0.00000 -0.00077 118 14 C 1S -0.00147 0.00123 0.00411 0.00076 -0.00342 119 2S 0.00106 -0.00455 -0.01445 -0.00061 0.01439 120 2PX -0.00434 0.01454 0.01847 0.00451 -0.02131 121 2PY -0.00049 0.00143 0.00664 0.00325 -0.00218 122 2PZ 0.00469 -0.01529 -0.00157 -0.00047 0.01566 123 3S 0.00628 0.00376 -0.02069 -0.00929 -0.00712 124 3PX -0.00386 0.01646 0.02051 0.00477 -0.03439 125 3PY -0.00121 0.01053 -0.00788 -0.00273 -0.01736 126 3PZ 0.00700 -0.00538 -0.00982 -0.00210 -0.00169 127 4XX -0.00017 0.00025 0.00359 0.00040 -0.00053 128 4YY -0.00029 -0.00008 -0.00185 0.00028 0.00138 129 4ZZ -0.00095 0.00042 0.00117 0.00019 -0.00156 130 4XY -0.00007 -0.00026 0.00515 0.00109 -0.00182 131 4XZ 0.00034 -0.00041 -0.00639 -0.00051 0.00303 132 4YZ -0.00007 0.00025 -0.00503 -0.00085 0.00227 133 15 H 1S -0.00026 -0.00090 0.01477 0.00167 -0.00642 134 2S -0.00046 -0.00318 0.04092 0.01070 -0.01043 135 16 H 1S -0.00109 0.00302 -0.02316 -0.00384 0.00499 136 2S -0.00149 0.00769 -0.03343 -0.00294 -0.00291 137 17 H 1S -0.00055 0.00024 0.00220 0.00239 -0.00167 138 2S -0.00112 0.00004 -0.00425 0.00404 0.00328 139 18 H 1S -0.00765 0.01861 -0.02816 -0.01506 -0.01740 140 2S -0.01117 0.02683 -0.07206 -0.02254 -0.02835 141 19 C 1S -0.00021 0.00037 0.00255 0.00074 -0.00129 142 2S 0.00045 -0.00093 -0.01070 -0.00231 0.00345 143 2PX -0.00019 -0.00090 0.00184 0.00183 0.00043 144 2PY -0.00002 -0.00104 -0.01261 -0.00063 0.00513 145 2PZ 0.00044 0.00038 -0.00407 0.00065 -0.00103 146 3S 0.00163 -0.00175 -0.00665 -0.00142 0.00526 147 3PX -0.00074 0.00010 -0.02492 -0.00074 0.00664 148 3PY 0.00013 -0.00005 -0.01587 -0.00147 0.00357 149 3PZ 0.00020 -0.00051 -0.00434 0.00234 -0.00295 150 4XX -0.00009 -0.00044 0.00044 0.00025 -0.00041 151 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 152 4ZZ -0.00004 0.00045 0.00040 0.00004 -0.00036 153 4XY -0.00002 -0.00011 -0.00120 -0.00009 0.00047 154 4XZ 0.00017 0.00039 -0.00042 -0.00028 0.00030 155 4YZ 0.00001 0.00058 0.00207 -0.00005 -0.00072 156 20 O 1S 0.00017 -0.00032 -0.00064 0.00007 0.00055 157 2S 0.00030 -0.00040 0.00313 0.00067 -0.00034 158 2PX 0.00062 0.00050 -0.02008 -0.00058 0.01189 159 2PY -0.00034 0.00148 0.00167 0.00222 0.00108 160 2PZ -0.00118 0.00070 0.02972 0.00332 -0.01574 161 3S -0.00277 0.00563 -0.00738 -0.00387 -0.00662 162 3PX 0.00096 -0.00147 -0.01783 -0.00060 0.01389 163 3PY 0.00088 -0.00020 0.00990 0.00307 -0.00115 164 3PZ -0.00123 0.00051 0.03370 0.00486 -0.01600 165 4XX 0.00038 -0.00036 -0.00242 -0.00028 0.00143 166 4YY 0.00014 -0.00032 -0.00037 0.00024 0.00065 167 4ZZ 0.00034 -0.00016 0.00314 0.00064 -0.00098 168 4XY -0.00004 0.00003 0.00089 0.00007 -0.00058 169 4XZ -0.00003 0.00005 -0.00067 -0.00015 0.00021 170 4YZ 0.00007 0.00007 -0.00048 -0.00010 0.00010 171 21 O 1S -0.00016 0.00196 0.00628 -0.00032 -0.00258 172 2S 0.00099 -0.00335 -0.01491 0.00049 0.00319 173 2PX -0.00076 0.01200 0.02457 -0.00146 -0.00916 174 2PY 0.00049 -0.00001 -0.00756 -0.00366 0.00455 175 2PZ -0.00063 -0.01548 -0.01403 0.00533 -0.00171 176 3S -0.00251 -0.00867 -0.03774 0.00003 0.02601 177 3PX 0.00044 0.00850 0.01226 -0.00192 -0.00782 178 3PY -0.00028 -0.00156 -0.01625 -0.00301 0.01028 179 3PZ -0.00024 -0.00918 -0.00683 0.00427 -0.00549 180 4XX 0.00010 -0.00042 0.00075 0.00008 -0.00040 181 4YY -0.00004 0.00018 -0.00183 -0.00015 -0.00016 182 4ZZ -0.00011 0.00126 0.00155 -0.00018 -0.00168 183 4XY 0.00000 0.00055 0.00050 -0.00025 -0.00059 184 4XZ 0.00013 -0.00040 -0.00269 -0.00003 0.00094 185 4YZ 0.00002 -0.00061 -0.00133 0.00015 0.00008 186 22 H 1S -0.00043 -0.00223 0.00289 0.00129 -0.00121 187 2S -0.00064 -0.00290 0.02268 0.00476 -0.01121 188 23 H 1S 0.00050 0.00107 -0.00437 -0.00073 0.00111 189 2S 0.00031 0.00287 0.01399 -0.00267 -0.00045 66 67 68 69 70 66 3S 0.23666 67 3PX -0.00652 0.14682 68 3PY 0.00804 0.02136 0.05806 69 3PZ 0.02201 -0.04331 -0.01311 0.05819 70 4XX -0.00857 -0.00095 -0.00047 0.00024 0.00073 71 4YY -0.00280 -0.00122 0.00303 0.00086 0.00012 72 4ZZ 0.00017 0.00369 -0.00273 -0.00118 0.00023 73 4XY -0.00508 0.00039 -0.00047 -0.00152 0.00013 74 4XZ 0.00603 -0.00244 -0.00263 0.00329 -0.00011 75 4YZ -0.00534 -0.00323 -0.00013 -0.00261 -0.00002 76 6 C 1S -0.00528 0.00336 -0.01369 0.00238 0.00227 77 2S 0.03319 -0.00532 0.04242 -0.01063 -0.00499 78 2PX -0.06256 0.10962 -0.01074 -0.02032 0.00125 79 2PY -0.12723 -0.00899 -0.09233 -0.02059 0.00696 80 2PZ -0.01566 -0.03494 0.00475 0.04579 0.00063 81 3S -0.00851 -0.03448 0.01714 0.00084 -0.00356 82 3PX -0.03448 0.07523 -0.00229 -0.01982 0.00082 83 3PY -0.01714 0.00230 -0.01732 -0.01293 0.00164 84 3PZ 0.00084 -0.01981 0.01293 0.01830 0.00020 85 4XX -0.00356 0.00082 -0.00164 0.00020 0.00030 86 4YY 0.01149 0.00057 0.00273 0.00085 -0.00045 87 4ZZ -0.00851 -0.00037 -0.00483 0.00041 0.00033 88 4XY -0.00173 -0.00840 -0.00185 0.00254 0.00007 89 4XZ -0.00212 0.00081 -0.00050 -0.00078 -0.00002 90 4YZ -0.00433 0.00212 -0.00016 -0.00298 -0.00010 91 7 H 1S 0.05322 0.00062 0.03275 0.00182 -0.00046 92 2S 0.05941 0.00551 0.04660 -0.00343 -0.00112 93 8 H 1S 0.02356 -0.01370 -0.00497 -0.00836 0.00027 94 2S 0.02297 -0.02957 -0.00938 0.00074 0.00023 95 9 H 1S -0.01502 0.03447 0.00227 -0.00080 0.00050 96 2S -0.01376 0.02833 0.00082 -0.00004 0.00001 97 10 H 1S -0.05395 -0.00252 0.00018 0.01405 -0.00033 98 2S -0.05132 -0.00957 0.00649 0.02119 0.00003 99 11 H 1S 0.11163 0.03752 -0.03855 0.06087 -0.00203 100 2S 0.05136 0.03642 -0.02569 0.04161 0.00088 101 12 H 1S -0.06018 0.00165 -0.01990 0.00236 0.00081 102 2S -0.06560 -0.00208 -0.03592 0.00209 0.00147 103 13 C 1S 0.00054 0.00684 0.00000 -0.00510 -0.00013 104 2S 0.00015 -0.01758 -0.00211 0.00931 0.00020 105 2PX 0.01600 0.06940 0.02337 -0.04610 -0.00029 106 2PY 0.01387 -0.01267 -0.00347 0.00077 -0.00023 107 2PZ -0.01086 -0.06699 -0.02406 0.03744 0.00057 108 3S -0.01583 -0.02582 -0.00756 0.02020 0.00058 109 3PX 0.01134 0.06199 0.02274 -0.03712 -0.00019 110 3PY 0.00543 -0.02751 -0.00859 0.01205 0.00002 111 3PZ -0.00497 -0.04225 -0.01209 0.02569 0.00055 112 4XX -0.00046 -0.00154 -0.00065 0.00092 0.00000 113 4YY 0.00001 -0.00039 0.00041 0.00063 0.00001 114 4ZZ 0.00080 0.00298 0.00042 -0.00198 -0.00004 115 4XY 0.00111 -0.00146 0.00024 0.00013 -0.00005 116 4XZ 0.00195 -0.00054 0.00065 -0.00062 -0.00002 117 4YZ -0.00064 0.00051 -0.00063 -0.00050 0.00004 118 14 C 1S 0.00181 0.00602 0.00355 -0.00327 -0.00073 119 2S -0.00137 -0.01485 -0.00374 0.01038 0.00068 120 2PX -0.02214 0.02983 -0.00268 -0.00666 0.00075 121 2PY -0.01124 0.01357 0.00680 -0.00130 -0.00005 122 2PZ 0.00470 -0.01379 0.00870 0.01235 -0.00027 123 3S 0.00523 -0.02069 -0.00411 0.01026 0.00014 124 3PX -0.01597 0.02878 -0.00352 -0.01177 -0.00002 125 3PY 0.00057 0.00180 -0.00221 -0.00331 -0.00001 126 3PZ 0.00405 -0.01374 0.00167 0.00582 -0.00049 127 4XX -0.00201 0.00155 0.00031 0.00088 -0.00008 128 4YY -0.00025 -0.00116 -0.00011 0.00057 0.00000 129 4ZZ 0.00264 0.00164 0.00033 -0.00229 0.00003 130 4XY 0.00148 0.00405 0.00142 -0.00286 -0.00001 131 4XZ 0.00013 -0.00435 -0.00108 0.00204 0.00014 132 4YZ 0.00005 -0.00457 -0.00177 0.00225 0.00004 133 15 H 1S 0.00977 0.01278 0.00786 -0.00834 -0.00030 134 2S 0.01501 0.03174 0.01640 -0.01833 -0.00041 135 16 H 1S 0.00796 -0.01781 -0.01074 0.00167 0.00048 136 2S 0.00757 -0.02038 -0.01380 0.00013 0.00043 137 17 H 1S 0.01612 0.00419 0.01296 -0.00567 -0.00017 138 2S 0.02477 -0.00014 0.01710 -0.00732 -0.00039 139 18 H 1S 0.02092 -0.01982 -0.02578 -0.00544 -0.00086 140 2S 0.02507 -0.04660 -0.03337 -0.00233 -0.00103 141 19 C 1S 0.00095 0.00300 0.00022 -0.00183 -0.00009 142 2S 0.00127 -0.01040 -0.00173 0.00465 0.00005 143 2PX -0.00188 0.00523 0.00230 -0.00312 -0.00001 144 2PY -0.00092 -0.00692 -0.00236 0.00256 0.00017 145 2PZ -0.00742 -0.00286 0.00161 0.00213 0.00037 146 3S 0.00125 -0.00937 -0.00196 0.00541 0.00004 147 3PX -0.00035 -0.01783 -0.00139 0.00728 -0.00007 148 3PY -0.00331 -0.00998 -0.00365 0.00533 0.00030 149 3PZ 0.00190 0.00052 0.00216 -0.00403 0.00023 150 4XX 0.00161 0.00123 0.00034 -0.00156 0.00007 151 4YY -0.00058 -0.00008 -0.00009 0.00036 -0.00007 152 4ZZ -0.00114 -0.00005 -0.00003 0.00055 0.00000 153 4XY 0.00034 -0.00088 0.00002 0.00038 0.00005 154 4XZ -0.00143 -0.00114 -0.00035 0.00147 0.00000 155 4YZ -0.00193 0.00131 -0.00034 0.00071 -0.00005 156 20 O 1S -0.00149 -0.00036 0.00011 0.00205 0.00009 157 2S 0.00641 0.00155 0.00106 -0.00568 -0.00030 158 2PX -0.00853 -0.02170 -0.00218 0.01803 -0.00010 159 2PY -0.00835 0.00126 0.00103 0.00503 0.00007 160 2PZ -0.01134 0.03543 -0.00041 -0.01215 -0.00015 161 3S 0.00588 -0.00152 -0.00014 -0.00465 -0.00071 162 3PX -0.00558 -0.02051 -0.00226 0.01529 0.00000 163 3PY -0.00722 0.00686 0.00143 0.00110 0.00011 164 3PZ -0.00619 0.03490 0.00288 -0.01450 -0.00016 165 4XX -0.00044 -0.00213 -0.00082 0.00124 0.00003 166 4YY 0.00061 -0.00047 0.00010 0.00001 0.00001 167 4ZZ -0.00002 0.00210 0.00084 -0.00107 -0.00001 168 4XY 0.00006 0.00107 0.00008 -0.00071 0.00001 169 4XZ 0.00034 -0.00041 0.00016 0.00001 0.00000 170 4YZ 0.00041 -0.00051 0.00018 -0.00003 0.00001 171 21 O 1S 0.00144 0.00170 -0.00117 -0.00120 0.00003 172 2S -0.00729 -0.00501 0.00105 0.00430 0.00029 173 2PX -0.02296 0.00607 -0.00431 0.01173 -0.00189 174 2PY 0.00489 -0.01112 -0.00434 0.00846 0.00082 175 2PZ 0.05106 0.00745 0.01535 -0.03939 0.00109 176 3S -0.00297 -0.01931 0.00177 0.00850 0.00056 177 3PX -0.01867 -0.00006 -0.00418 0.01153 -0.00131 178 3PY 0.00433 -0.01577 -0.00375 0.00898 0.00067 179 3PZ 0.03327 0.00944 0.01007 -0.02902 0.00086 180 4XX 0.00091 0.00020 0.00041 -0.00044 -0.00003 181 4YY 0.00034 -0.00150 -0.00035 0.00067 0.00004 182 4ZZ -0.00145 0.00106 -0.00060 0.00020 -0.00004 183 4XY -0.00080 -0.00012 -0.00034 0.00044 -0.00009 184 4XZ -0.00037 -0.00182 -0.00029 0.00077 0.00007 185 4YZ 0.00217 -0.00051 0.00048 -0.00129 0.00002 186 22 H 1S 0.00698 0.00701 0.00194 -0.00765 0.00009 187 2S 0.01046 0.02741 0.00600 -0.02104 0.00027 188 23 H 1S -0.00792 -0.00602 -0.00032 0.00599 0.00017 189 2S -0.01359 0.00450 -0.00105 0.00647 0.00001 71 72 73 74 75 71 4YY 0.00115 72 4ZZ -0.00055 0.00110 73 4XY 0.00010 -0.00021 0.00077 74 4XZ -0.00028 0.00017 -0.00002 0.00070 75 4YZ 0.00006 -0.00015 0.00032 -0.00039 0.00134 76 6 C 1S -0.00698 0.00297 -0.00005 0.00043 -0.00025 77 2S 0.01226 -0.00672 0.00010 -0.00120 -0.00026 78 2PX 0.00003 0.00035 0.01330 0.00055 0.00001 79 2PY -0.00598 0.01109 -0.00062 0.00204 0.00122 80 2PZ -0.00110 -0.00034 0.00048 -0.00042 0.01310 81 3S 0.01149 -0.00851 0.00173 -0.00212 0.00433 82 3PX 0.00057 -0.00037 0.00840 0.00081 -0.00212 83 3PY -0.00273 0.00483 -0.00185 0.00050 -0.00016 84 3PZ 0.00085 0.00041 -0.00254 -0.00078 0.00298 85 4XX -0.00045 0.00033 -0.00007 -0.00002 0.00010 86 4YY -0.00015 -0.00011 -0.00013 0.00013 0.00006 87 4ZZ -0.00011 0.00033 0.00030 0.00007 -0.00003 88 4XY 0.00013 -0.00030 0.00034 0.00017 0.00044 89 4XZ 0.00013 0.00007 -0.00017 0.00000 0.00026 90 4YZ -0.00006 0.00003 0.00044 -0.00026 0.00091 91 7 H 1S -0.00128 -0.00063 -0.00001 -0.00045 0.00187 92 2S -0.00111 -0.00081 -0.00060 -0.00118 0.00241 93 8 H 1S -0.00023 0.00005 0.00205 0.00071 -0.00073 94 2S -0.00044 0.00039 0.00214 0.00074 -0.00096 95 9 H 1S 0.00001 -0.00025 -0.00095 -0.00152 0.00018 96 2S 0.00008 0.00050 -0.00209 -0.00261 0.00057 97 10 H 1S 0.00812 -0.00390 0.00110 -0.00251 0.00540 98 2S 0.00887 -0.00647 0.00127 -0.00294 0.00316 99 11 H 1S -0.00398 0.00567 -0.00596 0.00815 -0.01198 100 2S -0.00348 0.00600 -0.00552 0.00608 -0.01152 101 12 H 1S 0.00187 0.00087 0.00413 -0.00003 0.00776 102 2S -0.00152 0.00200 0.00450 0.00047 0.00806 103 13 C 1S -0.00010 0.00005 0.00000 0.00007 0.00005 104 2S 0.00011 -0.00016 -0.00028 -0.00010 0.00032 105 2PX 0.00035 -0.00074 0.00042 0.00113 0.00001 106 2PY -0.00051 0.00118 -0.00071 -0.00026 0.00007 107 2PZ -0.00016 0.00058 0.00046 -0.00087 -0.00003 108 3S 0.00130 -0.00033 -0.00078 -0.00070 -0.00103 109 3PX 0.00030 -0.00036 0.00031 0.00039 -0.00091 110 3PY -0.00056 0.00039 0.00069 0.00028 0.00071 111 3PZ 0.00012 0.00040 -0.00021 -0.00058 -0.00087 112 4XX 0.00004 0.00008 0.00016 0.00003 -0.00005 113 4YY 0.00000 0.00000 -0.00008 -0.00003 0.00004 114 4ZZ -0.00003 -0.00006 0.00002 0.00005 -0.00001 115 4XY -0.00008 0.00023 -0.00031 -0.00019 0.00002 116 4XZ -0.00006 0.00007 -0.00031 -0.00005 0.00011 117 4YZ 0.00008 -0.00020 0.00030 0.00021 -0.00004 118 14 C 1S -0.00019 -0.00079 0.00064 0.00042 -0.00008 119 2S -0.00014 0.00054 -0.00110 -0.00088 0.00014 120 2PX 0.00203 -0.00379 0.00483 0.00371 -0.00084 121 2PY 0.00055 -0.00138 0.00092 0.00057 -0.00005 122 2PZ -0.00171 0.00331 -0.00453 -0.00410 0.00075 123 3S -0.00167 0.00223 -0.00139 -0.00138 0.00157 124 3PX 0.00135 -0.00275 0.00429 0.00246 0.00007 125 3PY -0.00028 -0.00112 0.00220 0.00125 0.00037 126 3PZ -0.00116 0.00202 -0.00254 -0.00261 0.00142 127 4XX 0.00002 0.00034 -0.00016 -0.00009 -0.00004 128 4YY 0.00008 -0.00010 0.00001 0.00003 0.00002 129 4ZZ -0.00005 -0.00020 0.00016 0.00007 -0.00003 130 4XY 0.00003 -0.00001 -0.00002 -0.00001 0.00002 131 4XZ 0.00004 -0.00024 0.00009 0.00012 0.00001 132 4YZ 0.00001 0.00005 0.00005 0.00003 -0.00003 133 15 H 1S -0.00033 0.00053 -0.00141 -0.00031 0.00024 134 2S -0.00052 0.00087 -0.00233 -0.00077 -0.00015 135 16 H 1S 0.00024 -0.00076 0.00114 0.00097 -0.00011 136 2S 0.00047 -0.00211 0.00285 0.00166 0.00013 137 17 H 1S 0.00009 0.00061 -0.00118 -0.00007 -0.00062 138 2S -0.00011 0.00099 -0.00307 -0.00015 -0.00105 139 18 H 1S 0.00025 -0.00164 0.00076 -0.00061 0.00052 140 2S 0.00042 -0.00286 0.00152 -0.00015 0.00176 141 19 C 1S 0.00002 -0.00012 0.00007 0.00017 -0.00003 142 2S -0.00008 0.00036 -0.00038 -0.00037 0.00012 143 2PX -0.00020 -0.00074 0.00013 0.00031 0.00002 144 2PY -0.00003 -0.00072 0.00085 0.00048 -0.00028 145 2PZ 0.00024 -0.00003 -0.00004 0.00002 0.00005 146 3S -0.00007 0.00060 -0.00040 -0.00059 0.00008 147 3PX 0.00005 -0.00013 -0.00075 -0.00011 0.00037 148 3PY 0.00019 -0.00076 0.00114 0.00051 -0.00010 149 3PZ -0.00008 -0.00071 0.00007 0.00021 0.00013 150 4XX -0.00006 -0.00019 0.00006 0.00005 0.00002 151 4YY 0.00001 0.00006 -0.00001 -0.00003 -0.00001 152 4ZZ 0.00006 0.00007 0.00001 0.00000 -0.00002 153 4XY 0.00001 -0.00007 0.00009 0.00002 -0.00002 154 4XZ 0.00009 0.00016 -0.00003 -0.00003 -0.00001 155 4YZ 0.00002 0.00013 -0.00014 -0.00003 0.00003 156 20 O 1S 0.00005 -0.00009 0.00039 -0.00001 -0.00016 157 2S -0.00012 0.00025 -0.00091 -0.00006 0.00020 158 2PX 0.00069 0.00045 0.00128 -0.00034 -0.00087 159 2PY 0.00036 -0.00042 0.00035 0.00013 -0.00017 160 2PZ -0.00069 -0.00152 -0.00076 0.00058 0.00064 161 3S -0.00057 0.00027 -0.00184 -0.00001 0.00139 162 3PX 0.00055 0.00055 0.00063 -0.00044 -0.00081 163 3PY 0.00039 -0.00036 0.00066 0.00009 -0.00040 164 3PZ -0.00043 -0.00104 -0.00052 0.00047 0.00035 165 4XX 0.00000 -0.00003 0.00005 -0.00001 -0.00004 166 4YY 0.00000 0.00003 -0.00008 -0.00003 -0.00002 167 4ZZ 0.00005 0.00005 0.00003 -0.00001 -0.00007 168 4XY -0.00002 -0.00004 -0.00002 0.00001 0.00004 169 4XZ -0.00001 0.00003 -0.00012 0.00000 0.00004 170 4YZ 0.00004 0.00001 0.00008 0.00002 -0.00002 171 21 O 1S 0.00028 0.00067 -0.00019 -0.00018 0.00005 172 2S -0.00039 -0.00127 0.00052 0.00032 0.00006 173 2PX 0.00082 0.00346 -0.00193 -0.00084 0.00022 174 2PY 0.00040 0.00045 0.00018 -0.00034 -0.00009 175 2PZ -0.00148 -0.00451 0.00238 0.00090 0.00001 176 3S -0.00028 -0.00241 0.00047 0.00121 -0.00080 177 3PX 0.00044 0.00271 -0.00153 -0.00093 0.00048 178 3PY 0.00032 0.00014 -0.00013 -0.00014 -0.00010 179 3PZ -0.00085 -0.00364 0.00237 0.00098 0.00000 180 4XX -0.00010 0.00012 -0.00017 -0.00017 0.00007 181 4YY 0.00003 0.00001 0.00003 -0.00002 0.00007 182 4ZZ 0.00006 0.00005 0.00013 0.00009 -0.00001 183 4XY 0.00003 0.00014 -0.00008 -0.00003 0.00004 184 4XZ 0.00002 -0.00007 0.00003 0.00004 0.00001 185 4YZ -0.00009 -0.00013 0.00005 -0.00001 0.00001 186 22 H 1S -0.00041 -0.00097 0.00025 0.00031 0.00007 187 2S -0.00060 -0.00196 0.00113 0.00088 -0.00011 188 23 H 1S 0.00029 0.00050 -0.00017 -0.00018 -0.00001 189 2S 0.00042 0.00117 0.00023 -0.00015 -0.00039 76 77 78 79 80 76 6 C 1S 2.05282 77 2S -0.06255 0.32755 78 2PX 0.00140 -0.00252 0.35515 79 2PY -0.00097 -0.00036 -0.00139 0.41443 80 2PZ -0.00131 -0.00543 0.03125 -0.00023 0.40211 81 3S -0.15830 0.24228 -0.00290 -0.01318 0.04226 82 3PX -0.00113 0.00315 0.21933 -0.01072 -0.03527 83 3PY -0.00251 0.01344 -0.02697 0.13648 0.00083 84 3PZ -0.00982 0.03047 -0.04210 0.01216 0.12273 85 4XX -0.01240 -0.01304 -0.00071 0.00285 0.00347 86 4YY -0.01693 -0.00310 -0.00128 -0.01322 0.00403 87 4ZZ -0.01781 -0.00166 0.00664 0.01342 -0.00166 88 4XY -0.00134 0.00254 0.00125 0.00159 0.00728 89 4XZ -0.00350 0.00743 -0.00287 0.00739 0.00687 90 4YZ -0.00175 0.00281 0.00873 0.00073 0.01435 91 7 H 1S 0.01202 -0.02505 -0.00096 -0.03529 0.02659 92 2S 0.01331 -0.02557 -0.00976 -0.07177 0.04540 93 8 H 1S 0.00146 -0.00211 0.03905 -0.00246 -0.01315 94 2S 0.00149 -0.00233 0.03687 0.00133 -0.01424 95 9 H 1S -0.00129 0.00194 -0.00672 0.00025 -0.00058 96 2S -0.00201 0.00358 -0.02593 0.00482 0.00549 97 10 H 1S -0.00834 0.01854 -0.00155 -0.03521 -0.00164 98 2S -0.01169 0.02553 0.00347 -0.06911 -0.01170 99 11 H 1S 0.01228 -0.02561 -0.00303 0.04307 -0.02280 100 2S 0.01413 -0.02480 -0.01688 0.08410 -0.04848 101 12 H 1S -0.06047 0.11437 0.10770 0.13132 0.20428 102 2S -0.01307 0.02613 0.10365 0.11574 0.18744 103 13 C 1S -0.00147 0.00123 0.00411 -0.00076 -0.00342 104 2S 0.00106 -0.00455 -0.01445 0.00061 0.01439 105 2PX -0.00434 0.01454 0.01847 -0.00451 -0.02131 106 2PY 0.00049 -0.00143 -0.00664 0.00325 0.00218 107 2PZ 0.00469 -0.01529 -0.00157 0.00047 0.01566 108 3S 0.00628 0.00377 -0.02069 0.00929 -0.00712 109 3PX -0.00386 0.01646 0.02050 -0.00477 -0.03438 110 3PY 0.00121 -0.01053 0.00788 -0.00273 0.01736 111 3PZ 0.00700 -0.00538 -0.00983 0.00210 -0.00169 112 4XX -0.00017 0.00025 0.00359 -0.00040 -0.00053 113 4YY -0.00029 -0.00008 -0.00185 -0.00028 0.00138 114 4ZZ -0.00095 0.00042 0.00117 -0.00018 -0.00156 115 4XY 0.00007 0.00026 -0.00515 0.00109 0.00182 116 4XZ 0.00034 -0.00041 -0.00639 0.00051 0.00302 117 4YZ 0.00007 -0.00025 0.00503 -0.00085 -0.00227 118 14 C 1S -0.00081 0.00203 0.00961 -0.00215 -0.00592 119 2S 0.00108 -0.00181 -0.02495 0.00412 0.01178 120 2PX -0.00283 0.00628 0.07961 -0.01586 -0.04182 121 2PY 0.00030 -0.00018 0.00869 -0.00476 -0.00047 122 2PZ 0.00256 -0.00486 -0.07391 0.01329 0.03684 123 3S 0.00322 -0.01717 -0.02583 0.00652 0.04043 124 3PX -0.00175 0.00019 0.07628 -0.02019 -0.03053 125 3PY 0.00071 -0.00700 0.03392 -0.00773 -0.00101 126 3PZ 0.00133 -0.00757 -0.04357 0.00502 0.03447 127 4XX -0.00011 0.00030 -0.00113 0.00025 0.00034 128 4YY -0.00013 0.00012 -0.00060 -0.00051 0.00067 129 4ZZ -0.00033 0.00043 0.00323 -0.00056 -0.00212 130 4XY -0.00019 0.00064 0.00062 -0.00022 -0.00096 131 4XZ 0.00001 -0.00032 -0.00079 -0.00004 0.00078 132 4YZ 0.00005 -0.00062 0.00010 0.00000 0.00077 133 15 H 1S -0.00109 0.00302 -0.02316 0.00384 0.00499 134 2S -0.00149 0.00769 -0.03343 0.00294 -0.00291 135 16 H 1S -0.00026 -0.00090 0.01477 -0.00167 -0.00642 136 2S -0.00046 -0.00318 0.04093 -0.01070 -0.01043 137 17 H 1S -0.00765 0.01861 -0.02816 0.01506 -0.01740 138 2S -0.01117 0.02683 -0.07206 0.02255 -0.02835 139 18 H 1S -0.00055 0.00024 0.00220 -0.00239 -0.00167 140 2S -0.00112 0.00004 -0.00424 -0.00404 0.00328 141 19 C 1S -0.00021 0.00037 0.00255 -0.00074 -0.00129 142 2S 0.00045 -0.00093 -0.01070 0.00231 0.00345 143 2PX -0.00019 -0.00090 0.00184 -0.00183 0.00043 144 2PY 0.00002 0.00104 0.01260 -0.00063 -0.00513 145 2PZ 0.00044 0.00038 -0.00407 -0.00065 -0.00103 146 3S 0.00164 -0.00175 -0.00665 0.00142 0.00526 147 3PX -0.00074 0.00010 -0.02492 0.00074 0.00664 148 3PY -0.00013 0.00005 0.01586 -0.00147 -0.00357 149 3PZ 0.00020 -0.00051 -0.00434 -0.00234 -0.00295 150 4XX -0.00009 -0.00044 0.00044 -0.00025 -0.00041 151 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 152 4ZZ -0.00004 0.00045 0.00040 -0.00004 -0.00036 153 4XY 0.00002 0.00011 0.00120 -0.00009 -0.00047 154 4XZ 0.00017 0.00039 -0.00042 0.00028 0.00030 155 4YZ -0.00001 -0.00058 -0.00207 -0.00005 0.00072 156 20 O 1S -0.00016 0.00196 0.00628 0.00032 -0.00258 157 2S 0.00099 -0.00335 -0.01490 -0.00049 0.00319 158 2PX -0.00076 0.01200 0.02456 0.00146 -0.00916 159 2PY -0.00049 0.00001 0.00756 -0.00365 -0.00455 160 2PZ -0.00063 -0.01548 -0.01403 -0.00533 -0.00171 161 3S -0.00252 -0.00867 -0.03774 -0.00003 0.02600 162 3PX 0.00044 0.00850 0.01226 0.00192 -0.00782 163 3PY 0.00028 0.00156 0.01625 -0.00301 -0.01028 164 3PZ -0.00024 -0.00918 -0.00683 -0.00427 -0.00549 165 4XX 0.00010 -0.00042 0.00075 -0.00008 -0.00040 166 4YY -0.00004 0.00018 -0.00183 0.00015 -0.00016 167 4ZZ -0.00011 0.00126 0.00155 0.00018 -0.00168 168 4XY 0.00000 -0.00055 -0.00050 -0.00025 0.00059 169 4XZ 0.00013 -0.00040 -0.00269 0.00003 0.00094 170 4YZ -0.00002 0.00061 0.00133 0.00015 -0.00008 171 21 O 1S 0.00018 -0.00032 -0.00064 -0.00007 0.00055 172 2S 0.00030 -0.00040 0.00313 -0.00067 -0.00034 173 2PX 0.00062 0.00050 -0.02007 0.00058 0.01189 174 2PY 0.00034 -0.00148 -0.00167 0.00222 -0.00108 175 2PZ -0.00118 0.00070 0.02971 -0.00332 -0.01574 176 3S -0.00278 0.00563 -0.00738 0.00387 -0.00662 177 3PX 0.00096 -0.00147 -0.01782 0.00060 0.01389 178 3PY -0.00088 0.00020 -0.00990 0.00307 0.00115 179 3PZ -0.00123 0.00051 0.03369 -0.00485 -0.01600 180 4XX 0.00038 -0.00036 -0.00242 0.00028 0.00143 181 4YY 0.00014 -0.00032 -0.00037 -0.00024 0.00065 182 4ZZ 0.00034 -0.00016 0.00314 -0.00064 -0.00098 183 4XY 0.00004 -0.00003 -0.00089 0.00007 0.00058 184 4XZ -0.00003 0.00005 -0.00067 0.00015 0.00021 185 4YZ -0.00007 -0.00007 0.00048 -0.00010 -0.00010 186 22 H 1S -0.00043 -0.00223 0.00289 -0.00129 -0.00121 187 2S -0.00064 -0.00290 0.02268 -0.00476 -0.01121 188 23 H 1S 0.00050 0.00107 -0.00437 0.00073 0.00111 189 2S 0.00031 0.00287 0.01399 0.00267 -0.00045 81 82 83 84 85 81 3S 0.23666 82 3PX -0.00652 0.14682 83 3PY -0.00804 -0.02135 0.05806 84 3PZ 0.02201 -0.04332 0.01311 0.05819 85 4XX -0.00857 -0.00095 0.00047 0.00024 0.00073 86 4YY -0.00280 -0.00122 -0.00303 0.00086 0.00012 87 4ZZ 0.00017 0.00369 0.00273 -0.00118 0.00023 88 4XY 0.00508 -0.00039 -0.00047 0.00152 -0.00013 89 4XZ 0.00603 -0.00244 0.00263 0.00329 -0.00011 90 4YZ 0.00534 0.00323 -0.00013 0.00261 0.00002 91 7 H 1S -0.05395 -0.00252 -0.00018 0.01405 -0.00033 92 2S -0.05132 -0.00957 -0.00649 0.02119 0.00003 93 8 H 1S -0.01502 0.03448 -0.00227 -0.00080 0.00050 94 2S -0.01376 0.02833 -0.00082 -0.00005 0.00001 95 9 H 1S 0.02356 -0.01370 0.00497 -0.00836 0.00027 96 2S 0.02297 -0.02956 0.00938 0.00074 0.00023 97 10 H 1S 0.05321 0.00062 -0.03275 0.00182 -0.00046 98 2S 0.05941 0.00551 -0.04660 -0.00344 -0.00112 99 11 H 1S -0.06018 0.00165 0.01990 0.00236 0.00081 100 2S -0.06560 -0.00208 0.03592 0.00209 0.00147 101 12 H 1S 0.11163 0.03752 0.03855 0.06087 -0.00203 102 2S 0.05136 0.03642 0.02569 0.04161 0.00088 103 13 C 1S 0.00180 0.00602 -0.00355 -0.00326 -0.00073 104 2S -0.00136 -0.01485 0.00374 0.01037 0.00068 105 2PX -0.02214 0.02982 0.00268 -0.00666 0.00075 106 2PY 0.01124 -0.01357 0.00680 0.00130 0.00005 107 2PZ 0.00471 -0.01379 -0.00870 0.01235 -0.00027 108 3S 0.00523 -0.02069 0.00411 0.01025 0.00014 109 3PX -0.01598 0.02878 0.00352 -0.01176 -0.00002 110 3PY -0.00057 -0.00180 -0.00221 0.00331 0.00001 111 3PZ 0.00406 -0.01374 -0.00167 0.00582 -0.00049 112 4XX -0.00201 0.00154 -0.00031 0.00088 -0.00008 113 4YY -0.00025 -0.00116 0.00011 0.00057 0.00000 114 4ZZ 0.00264 0.00164 -0.00033 -0.00229 0.00003 115 4XY -0.00148 -0.00405 0.00142 0.00286 0.00001 116 4XZ 0.00013 -0.00434 0.00108 0.00204 0.00014 117 4YZ -0.00005 0.00456 -0.00177 -0.00225 -0.00004 118 14 C 1S 0.00054 0.00684 0.00000 -0.00510 -0.00013 119 2S 0.00015 -0.01759 0.00211 0.00932 0.00020 120 2PX 0.01601 0.06940 -0.02337 -0.04610 -0.00029 121 2PY -0.01387 0.01266 -0.00347 -0.00076 0.00023 122 2PZ -0.01086 -0.06698 0.02405 0.03744 0.00057 123 3S -0.01583 -0.02583 0.00756 0.02020 0.00058 124 3PX 0.01134 0.06199 -0.02274 -0.03712 -0.00019 125 3PY -0.00543 0.02751 -0.00859 -0.01206 -0.00002 126 3PZ -0.00497 -0.04224 0.01208 0.02568 0.00055 127 4XX -0.00046 -0.00154 0.00065 0.00092 0.00000 128 4YY 0.00001 -0.00039 -0.00041 0.00063 0.00001 129 4ZZ 0.00080 0.00298 -0.00042 -0.00198 -0.00004 130 4XY -0.00111 0.00146 0.00024 -0.00013 0.00005 131 4XZ 0.00195 -0.00054 -0.00065 -0.00062 -0.00002 132 4YZ 0.00064 -0.00051 -0.00063 0.00050 -0.00004 133 15 H 1S 0.00796 -0.01781 0.01074 0.00167 0.00048 134 2S 0.00756 -0.02038 0.01380 0.00013 0.00043 135 16 H 1S 0.00977 0.01278 -0.00786 -0.00834 -0.00030 136 2S 0.01501 0.03174 -0.01640 -0.01833 -0.00041 137 17 H 1S 0.02092 -0.01982 0.02578 -0.00544 -0.00086 138 2S 0.02507 -0.04660 0.03337 -0.00232 -0.00103 139 18 H 1S 0.01612 0.00419 -0.01296 -0.00567 -0.00017 140 2S 0.02477 -0.00014 -0.01710 -0.00732 -0.00039 141 19 C 1S 0.00095 0.00300 -0.00022 -0.00183 -0.00009 142 2S 0.00127 -0.01039 0.00173 0.00465 0.00005 143 2PX -0.00188 0.00523 -0.00230 -0.00312 -0.00001 144 2PY 0.00092 0.00692 -0.00236 -0.00256 -0.00017 145 2PZ -0.00742 -0.00286 -0.00161 0.00213 0.00037 146 3S 0.00125 -0.00937 0.00196 0.00541 0.00004 147 3PX -0.00035 -0.01783 0.00139 0.00728 -0.00007 148 3PY 0.00331 0.00997 -0.00365 -0.00533 -0.00030 149 3PZ 0.00190 0.00052 -0.00216 -0.00403 0.00023 150 4XX 0.00161 0.00123 -0.00034 -0.00156 0.00007 151 4YY -0.00058 -0.00008 0.00009 0.00036 -0.00007 152 4ZZ -0.00114 -0.00005 0.00003 0.00055 0.00000 153 4XY -0.00034 0.00088 0.00002 -0.00038 -0.00005 154 4XZ -0.00143 -0.00114 0.00035 0.00146 0.00000 155 4YZ 0.00193 -0.00131 -0.00034 -0.00071 0.00005 156 20 O 1S 0.00144 0.00170 0.00117 -0.00120 0.00003 157 2S -0.00728 -0.00501 -0.00105 0.00430 0.00029 158 2PX -0.02296 0.00607 0.00431 0.01173 -0.00189 159 2PY -0.00489 0.01112 -0.00434 -0.00846 -0.00082 160 2PZ 0.05105 0.00745 -0.01534 -0.03939 0.00109 161 3S -0.00297 -0.01931 -0.00177 0.00850 0.00056 162 3PX -0.01867 -0.00006 0.00418 0.01153 -0.00131 163 3PY -0.00433 0.01577 -0.00375 -0.00898 -0.00067 164 3PZ 0.03326 0.00944 -0.01007 -0.02901 0.00086 165 4XX 0.00091 0.00020 -0.00041 -0.00044 -0.00003 166 4YY 0.00034 -0.00150 0.00035 0.00067 0.00004 167 4ZZ -0.00145 0.00106 0.00060 0.00020 -0.00004 168 4XY 0.00080 0.00012 -0.00034 -0.00044 0.00009 169 4XZ -0.00037 -0.00182 0.00029 0.00077 0.00007 170 4YZ -0.00217 0.00051 0.00048 0.00129 -0.00002 171 21 O 1S -0.00149 -0.00036 -0.00011 0.00205 0.00009 172 2S 0.00641 0.00155 -0.00106 -0.00568 -0.00030 173 2PX -0.00853 -0.02170 0.00218 0.01803 -0.00010 174 2PY 0.00835 -0.00126 0.00103 -0.00503 -0.00007 175 2PZ -0.01134 0.03542 0.00041 -0.01215 -0.00015 176 3S 0.00588 -0.00152 0.00014 -0.00464 -0.00071 177 3PX -0.00558 -0.02051 0.00226 0.01529 0.00000 178 3PY 0.00722 -0.00686 0.00142 -0.00110 -0.00011 179 3PZ -0.00619 0.03489 -0.00288 -0.01450 -0.00016 180 4XX -0.00044 -0.00213 0.00082 0.00124 0.00003 181 4YY 0.00061 -0.00047 -0.00010 0.00001 0.00001 182 4ZZ -0.00002 0.00210 -0.00084 -0.00107 -0.00001 183 4XY -0.00006 -0.00107 0.00008 0.00071 -0.00001 184 4XZ 0.00034 -0.00041 -0.00016 0.00001 0.00000 185 4YZ -0.00041 0.00051 0.00017 0.00003 -0.00001 186 22 H 1S 0.00698 0.00701 -0.00194 -0.00765 0.00009 187 2S 0.01046 0.02740 -0.00600 -0.02104 0.00027 188 23 H 1S -0.00792 -0.00602 0.00032 0.00599 0.00017 189 2S -0.01359 0.00451 0.00105 0.00647 0.00001 86 87 88 89 90 86 4YY 0.00115 87 4ZZ -0.00055 0.00110 88 4XY -0.00010 0.00021 0.00077 89 4XZ -0.00029 0.00017 0.00002 0.00070 90 4YZ -0.00006 0.00015 0.00032 0.00039 0.00134 91 7 H 1S 0.00812 -0.00390 -0.00110 -0.00251 -0.00540 92 2S 0.00887 -0.00647 -0.00127 -0.00294 -0.00316 93 8 H 1S 0.00001 -0.00025 0.00095 -0.00152 -0.00018 94 2S 0.00008 0.00050 0.00209 -0.00261 -0.00057 95 9 H 1S -0.00023 0.00005 -0.00205 0.00071 0.00073 96 2S -0.00045 0.00039 -0.00214 0.00074 0.00096 97 10 H 1S -0.00128 -0.00063 0.00001 -0.00045 -0.00187 98 2S -0.00111 -0.00081 0.00060 -0.00118 -0.00241 99 11 H 1S 0.00187 0.00087 -0.00413 -0.00003 -0.00776 100 2S -0.00152 0.00200 -0.00450 0.00047 -0.00806 101 12 H 1S -0.00398 0.00567 0.00596 0.00815 0.01198 102 2S -0.00348 0.00601 0.00552 0.00608 0.01152 103 13 C 1S -0.00019 -0.00079 -0.00064 0.00042 0.00008 104 2S -0.00014 0.00054 0.00110 -0.00088 -0.00014 105 2PX 0.00203 -0.00379 -0.00483 0.00371 0.00084 106 2PY -0.00055 0.00138 0.00092 -0.00057 -0.00005 107 2PZ -0.00171 0.00331 0.00453 -0.00410 -0.00075 108 3S -0.00167 0.00223 0.00139 -0.00138 -0.00157 109 3PX 0.00135 -0.00275 -0.00429 0.00246 -0.00006 110 3PY 0.00028 0.00112 0.00220 -0.00125 0.00037 111 3PZ -0.00116 0.00202 0.00254 -0.00261 -0.00142 112 4XX 0.00002 0.00034 0.00016 -0.00009 0.00004 113 4YY 0.00008 -0.00010 -0.00001 0.00003 -0.00002 114 4ZZ -0.00005 -0.00020 -0.00016 0.00007 0.00003 115 4XY -0.00003 0.00001 -0.00002 0.00001 0.00002 116 4XZ 0.00004 -0.00024 -0.00009 0.00012 -0.00001 117 4YZ -0.00001 -0.00005 0.00005 -0.00003 -0.00003 118 14 C 1S -0.00010 0.00004 0.00000 0.00007 -0.00005 119 2S 0.00011 -0.00016 0.00028 -0.00010 -0.00032 120 2PX 0.00035 -0.00074 -0.00042 0.00113 -0.00001 121 2PY 0.00051 -0.00118 -0.00071 0.00026 0.00007 122 2PZ -0.00016 0.00058 -0.00046 -0.00087 0.00003 123 3S 0.00130 -0.00033 0.00078 -0.00070 0.00103 124 3PX 0.00030 -0.00036 -0.00031 0.00039 0.00091 125 3PY 0.00056 -0.00039 0.00069 -0.00027 0.00071 126 3PZ 0.00012 0.00040 0.00021 -0.00058 0.00087 127 4XX 0.00004 0.00008 -0.00016 0.00003 0.00005 128 4YY 0.00000 0.00000 0.00008 -0.00003 -0.00004 129 4ZZ -0.00003 -0.00006 -0.00002 0.00005 0.00001 130 4XY 0.00008 -0.00023 -0.00031 0.00019 0.00002 131 4XZ -0.00006 0.00007 0.00031 -0.00005 -0.00011 132 4YZ -0.00008 0.00020 0.00030 -0.00021 -0.00004 133 15 H 1S 0.00024 -0.00076 -0.00114 0.00097 0.00011 134 2S 0.00047 -0.00211 -0.00285 0.00166 -0.00013 135 16 H 1S -0.00033 0.00053 0.00141 -0.00031 -0.00024 136 2S -0.00052 0.00087 0.00233 -0.00077 0.00015 137 17 H 1S 0.00025 -0.00164 -0.00075 -0.00061 -0.00052 138 2S 0.00042 -0.00286 -0.00152 -0.00015 -0.00176 139 18 H 1S 0.00009 0.00061 0.00118 -0.00007 0.00062 140 2S -0.00011 0.00099 0.00307 -0.00015 0.00105 141 19 C 1S 0.00001 -0.00012 -0.00007 0.00017 0.00003 142 2S -0.00008 0.00036 0.00038 -0.00037 -0.00012 143 2PX -0.00020 -0.00074 -0.00013 0.00031 -0.00002 144 2PY 0.00003 0.00072 0.00085 -0.00048 -0.00029 145 2PZ 0.00024 -0.00003 0.00004 0.00002 -0.00005 146 3S -0.00007 0.00060 0.00040 -0.00059 -0.00008 147 3PX 0.00005 -0.00013 0.00075 -0.00011 -0.00037 148 3PY -0.00019 0.00076 0.00114 -0.00051 -0.00010 149 3PZ -0.00008 -0.00071 -0.00007 0.00021 -0.00013 150 4XX -0.00006 -0.00019 -0.00006 0.00005 -0.00002 151 4YY 0.00001 0.00006 0.00001 -0.00003 0.00001 152 4ZZ 0.00006 0.00007 -0.00001 0.00000 0.00002 153 4XY -0.00001 0.00007 0.00009 -0.00002 -0.00002 154 4XZ 0.00009 0.00016 0.00003 -0.00003 0.00001 155 4YZ -0.00002 -0.00013 -0.00014 0.00003 0.00003 156 20 O 1S 0.00028 0.00067 0.00019 -0.00018 -0.00005 157 2S -0.00039 -0.00127 -0.00052 0.00032 -0.00006 158 2PX 0.00082 0.00346 0.00193 -0.00084 -0.00022 159 2PY -0.00040 -0.00045 0.00018 0.00034 -0.00009 160 2PZ -0.00148 -0.00451 -0.00238 0.00090 -0.00001 161 3S -0.00028 -0.00241 -0.00047 0.00121 0.00080 162 3PX 0.00044 0.00271 0.00153 -0.00093 -0.00048 163 3PY -0.00032 -0.00014 -0.00013 0.00014 -0.00010 164 3PZ -0.00085 -0.00364 -0.00237 0.00098 0.00000 165 4XX -0.00010 0.00012 0.00017 -0.00017 -0.00007 166 4YY 0.00003 0.00001 -0.00003 -0.00002 -0.00007 167 4ZZ 0.00006 0.00005 -0.00013 0.00009 0.00001 168 4XY -0.00003 -0.00014 -0.00008 0.00003 0.00004 169 4XZ 0.00002 -0.00007 -0.00003 0.00004 -0.00001 170 4YZ 0.00009 0.00013 0.00005 0.00001 0.00001 171 21 O 1S 0.00005 -0.00009 -0.00039 -0.00001 0.00016 172 2S -0.00012 0.00025 0.00091 -0.00006 -0.00020 173 2PX 0.00069 0.00045 -0.00128 -0.00034 0.00087 174 2PY -0.00036 0.00042 0.00035 -0.00013 -0.00017 175 2PZ -0.00069 -0.00152 0.00076 0.00058 -0.00064 176 3S -0.00057 0.00027 0.00184 -0.00001 -0.00139 177 3PX 0.00055 0.00055 -0.00063 -0.00044 0.00081 178 3PY -0.00039 0.00036 0.00066 -0.00009 -0.00040 179 3PZ -0.00043 -0.00104 0.00052 0.00047 -0.00035 180 4XX 0.00000 -0.00003 -0.00005 -0.00001 0.00004 181 4YY 0.00000 0.00003 0.00008 -0.00003 0.00002 182 4ZZ 0.00005 0.00005 -0.00003 -0.00001 0.00007 183 4XY 0.00002 0.00004 -0.00002 -0.00001 0.00004 184 4XZ -0.00001 0.00003 0.00012 0.00000 -0.00004 185 4YZ -0.00004 -0.00001 0.00008 -0.00002 -0.00002 186 22 H 1S -0.00041 -0.00097 -0.00025 0.00031 -0.00007 187 2S -0.00060 -0.00196 -0.00113 0.00088 0.00011 188 23 H 1S 0.00029 0.00050 0.00017 -0.00018 0.00001 189 2S 0.00042 0.00117 -0.00023 -0.00015 0.00039 91 92 93 94 95 91 7 H 1S 0.21689 92 2S 0.17480 0.16313 93 8 H 1S -0.00866 -0.00363 0.21519 94 2S -0.00561 -0.00187 0.17214 0.15965 95 9 H 1S -0.00554 -0.01301 -0.03097 -0.03287 0.21519 96 2S -0.01239 -0.01781 -0.03287 -0.03047 0.17214 97 10 H 1S 0.00167 -0.00097 -0.00553 -0.01238 -0.00866 98 2S -0.00097 -0.00327 -0.01301 -0.01781 -0.00364 99 11 H 1S -0.00954 -0.02017 -0.00040 0.00029 0.00019 100 2S -0.01804 -0.02680 0.00019 -0.00060 -0.00468 101 12 H 1S -0.02322 -0.02780 0.00019 0.00013 -0.00040 102 2S -0.02696 -0.03281 -0.00468 -0.00455 0.00019 103 13 C 1S 0.00351 0.00299 -0.00569 -0.00773 -0.00017 104 2S -0.00613 -0.00426 0.01142 0.01691 -0.00010 105 2PX 0.01582 0.02176 -0.02669 -0.06151 -0.00825 106 2PY -0.01298 -0.01746 0.00982 0.01884 0.00090 107 2PZ -0.00548 -0.01240 0.01420 0.03321 0.00463 108 3S -0.02333 -0.02506 0.02483 0.03965 0.00309 109 3PX 0.01586 0.01979 -0.01504 -0.03712 -0.00534 110 3PY 0.00394 0.00221 0.01742 0.02693 -0.00559 111 3PZ -0.00445 -0.00896 0.01523 0.03099 0.00481 112 4XX 0.00013 -0.00085 -0.00108 -0.00018 -0.00021 113 4YY 0.00115 0.00170 0.00009 0.00024 0.00033 114 4ZZ -0.00051 -0.00047 -0.00012 -0.00138 -0.00032 115 4XY -0.00129 -0.00010 0.00011 0.00081 0.00128 116 4XZ -0.00029 0.00036 -0.00077 -0.00156 0.00034 117 4YZ 0.00132 0.00092 -0.00087 -0.00221 -0.00108 118 14 C 1S -0.00157 -0.00290 -0.00017 -0.00101 -0.00569 119 2S 0.00237 0.00462 -0.00011 0.00165 0.01142 120 2PX 0.00430 -0.00196 -0.00824 -0.02949 -0.02669 121 2PY 0.00874 0.01591 -0.00090 -0.00628 -0.00982 122 2PZ -0.00434 0.00488 0.00462 0.02402 0.01420 123 3S 0.01882 0.02528 0.00309 0.00911 0.02483 124 3PX 0.00227 -0.00329 -0.00534 -0.02228 -0.01504 125 3PY 0.00882 0.00984 0.00560 0.00152 -0.01742 126 3PZ -0.00334 0.00171 0.00481 0.01617 0.01523 127 4XX -0.00027 0.00021 -0.00021 0.00068 -0.00108 128 4YY 0.00011 0.00003 0.00033 0.00028 0.00009 129 4ZZ -0.00015 -0.00073 -0.00032 -0.00144 -0.00012 130 4XY 0.00109 0.00139 -0.00129 -0.00305 -0.00011 131 4XZ -0.00042 -0.00109 0.00034 0.00062 -0.00077 132 4YZ -0.00054 -0.00106 0.00108 0.00220 0.00087 133 15 H 1S -0.00755 -0.00513 0.00330 0.00435 0.00274 134 2S -0.00284 0.00157 -0.00996 -0.01571 0.00830 135 16 H 1S -0.00200 -0.00900 0.00274 0.00043 0.00330 136 2S -0.00474 -0.01453 0.00830 0.00475 -0.00995 137 17 H 1S -0.01313 -0.00818 -0.02461 -0.05111 0.01641 138 2S -0.01112 -0.00323 -0.05553 -0.06291 0.03288 139 18 H 1S -0.00710 -0.01833 0.01642 0.02854 -0.02461 140 2S -0.01348 -0.02633 0.03289 0.04384 -0.05553 141 19 C 1S 0.00010 0.00086 -0.00085 -0.00217 -0.00085 142 2S -0.00066 -0.00313 0.00271 0.00712 0.00272 143 2PX -0.00114 0.00343 -0.00322 -0.00980 -0.00322 144 2PY 0.00163 -0.00631 0.00622 0.00906 -0.00622 145 2PZ 0.00106 0.00331 -0.00156 -0.00118 -0.00156 146 3S -0.00023 -0.00302 0.00386 0.00946 0.00386 147 3PX -0.00044 0.00209 0.00003 0.00267 0.00003 148 3PY -0.00108 -0.00436 0.00695 0.01008 -0.00695 149 3PZ -0.00048 0.00069 -0.00187 -0.00586 -0.00187 150 4XX -0.00008 -0.00033 -0.00081 -0.00244 -0.00081 151 4YY 0.00007 0.00029 0.00063 0.00159 0.00063 152 4ZZ 0.00010 0.00030 -0.00004 0.00008 -0.00004 153 4XY -0.00008 0.00018 0.00036 0.00069 -0.00036 154 4XZ 0.00028 0.00021 0.00022 0.00119 0.00022 155 4YZ -0.00034 0.00030 -0.00038 -0.00057 0.00038 156 20 O 1S 0.00125 -0.00309 0.00282 0.00487 -0.00084 157 2S -0.00261 0.00678 -0.00546 -0.01002 0.00221 158 2PX 0.00526 0.00002 0.01672 0.04162 0.00346 159 2PY -0.00239 0.01304 0.00082 0.00279 -0.00090 160 2PZ -0.00185 0.00162 -0.00972 -0.02838 -0.00468 161 3S -0.00517 0.01142 -0.02004 -0.02790 0.00626 162 3PX 0.00311 -0.00016 0.01460 0.03393 0.00396 163 3PY -0.00103 0.00824 0.00185 0.00265 -0.00110 164 3PZ 0.00062 0.00428 -0.00719 -0.02418 -0.00449 165 4XX -0.00048 -0.00078 0.00151 0.00237 -0.00013 166 4YY 0.00063 -0.00041 0.00015 0.00023 0.00009 167 4ZZ 0.00014 0.00015 0.00007 -0.00001 0.00004 168 4XY -0.00034 -0.00006 -0.00072 -0.00189 -0.00016 169 4XZ -0.00032 0.00008 -0.00045 -0.00068 0.00004 170 4YZ 0.00055 0.00024 -0.00006 0.00009 -0.00015 171 21 O 1S 0.00034 0.00124 -0.00084 -0.00168 0.00282 172 2S -0.00088 -0.00302 0.00221 0.00459 -0.00546 173 2PX 0.00065 0.00815 0.00346 0.01451 0.01672 174 2PY -0.00349 -0.00103 0.00090 0.00447 -0.00082 175 2PZ 0.00569 -0.00002 -0.00468 -0.02098 -0.00972 176 3S -0.00296 -0.00581 0.00626 0.01139 -0.02004 177 3PX 0.00010 0.00565 0.00396 0.01388 0.01461 178 3PY -0.00390 -0.00233 0.00109 0.00490 -0.00185 179 3PZ 0.00487 -0.00050 -0.00449 -0.01877 -0.00719 180 4XX -0.00010 0.00025 -0.00013 0.00012 0.00151 181 4YY 0.00003 -0.00002 0.00009 0.00034 0.00015 182 4ZZ 0.00005 -0.00007 0.00004 -0.00022 0.00007 183 4XY -0.00015 -0.00003 0.00016 0.00071 0.00072 184 4XZ 0.00001 -0.00015 0.00004 0.00016 -0.00045 185 4YZ -0.00004 -0.00035 0.00015 -0.00001 0.00006 186 22 H 1S -0.00109 -0.00100 -0.00322 -0.01109 -0.00322 187 2S -0.00069 -0.00061 -0.00781 -0.02543 -0.00781 188 23 H 1S 0.00047 0.00154 0.00041 0.00366 0.00041 189 2S 0.00051 0.00165 0.00113 0.00551 0.00113 96 97 98 99 100 96 2S 0.15965 97 10 H 1S -0.00561 0.21689 98 2S -0.00187 0.17480 0.16313 99 11 H 1S 0.00012 -0.02322 -0.02780 0.21724 100 2S -0.00455 -0.02695 -0.03281 0.17508 0.16429 101 12 H 1S 0.00029 -0.00954 -0.02017 -0.02200 -0.02492 102 2S -0.00060 -0.01804 -0.02680 -0.02492 -0.03127 103 13 C 1S -0.00101 -0.00158 -0.00290 0.00002 -0.00006 104 2S 0.00165 0.00237 0.00462 -0.00081 -0.00124 105 2PX -0.02950 0.00430 -0.00196 -0.00140 0.00782 106 2PY 0.00628 -0.00874 -0.01591 0.00105 0.00046 107 2PZ 0.02403 -0.00434 0.00488 -0.00024 -0.00694 108 3S 0.00911 0.01883 0.02529 0.00819 0.01022 109 3PX -0.02229 0.00227 -0.00329 0.00087 0.00998 110 3PY -0.00152 -0.00882 -0.00984 -0.00425 -0.00992 111 3PZ 0.01617 -0.00334 0.00171 0.00481 0.00221 112 4XX 0.00068 -0.00027 0.00020 0.00001 -0.00018 113 4YY 0.00028 0.00011 0.00003 0.00001 -0.00014 114 4ZZ -0.00144 -0.00015 -0.00073 -0.00010 0.00003 115 4XY 0.00305 -0.00109 -0.00139 0.00040 0.00092 116 4XZ 0.00062 -0.00041 -0.00109 0.00019 0.00060 117 4YZ -0.00220 0.00054 0.00106 -0.00037 -0.00057 118 14 C 1S -0.00774 0.00352 0.00300 -0.00021 -0.00032 119 2S 0.01691 -0.00613 -0.00426 0.00178 0.00115 120 2PX -0.06151 0.01582 0.02177 -0.00449 -0.01194 121 2PY -0.01884 0.01298 0.01746 -0.00132 -0.00115 122 2PZ 0.03321 -0.00548 -0.01240 0.00415 0.00745 123 3S 0.03966 -0.02333 -0.02507 -0.00487 -0.00908 124 3PX -0.03712 0.01586 0.01979 -0.01027 -0.01681 125 3PY -0.02692 -0.00394 -0.00221 -0.00725 -0.01081 126 3PZ 0.03099 -0.00445 -0.00895 -0.00468 -0.00448 127 4XX -0.00018 0.00013 -0.00085 0.00094 0.00039 128 4YY 0.00024 0.00115 0.00170 -0.00008 -0.00004 129 4ZZ -0.00138 -0.00051 -0.00047 -0.00042 0.00006 130 4XY -0.00081 0.00130 0.00010 0.00001 0.00063 131 4XZ -0.00156 -0.00029 0.00036 -0.00034 -0.00061 132 4YZ 0.00221 -0.00132 -0.00092 0.00014 -0.00044 133 15 H 1S 0.00043 -0.00200 -0.00900 0.00126 0.00342 134 2S 0.00474 -0.00474 -0.01453 0.00406 0.00957 135 16 H 1S 0.00435 -0.00756 -0.00513 -0.00203 -0.00328 136 2S -0.01571 -0.00284 0.00157 -0.00887 -0.01223 137 17 H 1S 0.02854 -0.00710 -0.01833 0.00337 0.00973 138 2S 0.04383 -0.01348 -0.02634 0.00687 0.01666 139 18 H 1S -0.05111 -0.01313 -0.00817 -0.00920 -0.02129 140 2S -0.06291 -0.01111 -0.00323 -0.02202 -0.03595 141 19 C 1S -0.00217 0.00010 0.00086 -0.00011 0.00008 142 2S 0.00712 -0.00066 -0.00313 -0.00046 -0.00106 143 2PX -0.00980 -0.00114 0.00343 -0.00046 0.00132 144 2PY -0.00906 -0.00163 0.00631 -0.00124 -0.00019 145 2PZ -0.00118 0.00106 0.00331 -0.00164 0.00139 146 3S 0.00946 -0.00023 -0.00302 0.00059 -0.00065 147 3PX 0.00267 -0.00044 0.00209 -0.00267 -0.00264 148 3PY -0.01008 0.00108 0.00436 -0.00270 -0.00379 149 3PZ -0.00586 -0.00048 0.00069 -0.00340 -0.00048 150 4XX -0.00244 -0.00008 -0.00033 -0.00036 -0.00001 151 4YY 0.00159 0.00007 0.00029 0.00005 -0.00008 152 4ZZ 0.00008 0.00010 0.00030 0.00009 -0.00007 153 4XY -0.00069 0.00008 -0.00018 -0.00016 -0.00016 154 4XZ 0.00119 0.00028 0.00021 0.00029 -0.00016 155 4YZ 0.00057 0.00034 -0.00030 0.00048 -0.00036 156 20 O 1S -0.00168 0.00034 0.00124 -0.00024 -0.00051 157 2S 0.00459 -0.00088 -0.00302 0.00104 0.00232 158 2PX 0.01451 0.00065 0.00815 0.00036 -0.00181 159 2PY -0.00447 0.00349 0.00103 0.00029 -0.00247 160 2PZ -0.02098 0.00569 -0.00002 -0.00077 -0.00436 161 3S 0.01139 -0.00296 -0.00581 -0.00178 -0.00258 162 3PX 0.01389 0.00011 0.00565 0.00173 0.00070 163 3PY -0.00490 0.00390 0.00233 0.00055 -0.00096 164 3PZ -0.01877 0.00487 -0.00050 -0.00012 -0.00156 165 4XX 0.00012 -0.00010 0.00025 0.00000 -0.00020 166 4YY 0.00034 0.00003 -0.00002 0.00012 0.00029 167 4ZZ -0.00022 0.00005 -0.00007 0.00016 0.00056 168 4XY -0.00071 0.00015 0.00003 -0.00010 -0.00003 169 4XZ 0.00016 0.00001 -0.00015 0.00005 0.00015 170 4YZ 0.00001 0.00004 0.00035 -0.00007 0.00010 171 21 O 1S 0.00487 0.00125 -0.00309 0.00130 -0.00056 172 2S -0.01002 -0.00261 0.00678 -0.00406 -0.00094 173 2PX 0.04162 0.00526 0.00002 0.00787 -0.00138 174 2PY -0.00279 0.00239 -0.01304 0.00129 -0.00570 175 2PZ -0.02838 -0.00185 0.00162 -0.01335 0.00826 176 3S -0.02791 -0.00517 0.01142 0.00048 0.00858 177 3PX 0.03393 0.00311 -0.00016 0.00364 -0.00378 178 3PY -0.00266 0.00103 -0.00824 0.00134 -0.00262 179 3PZ -0.02418 0.00062 0.00428 -0.01084 0.00332 180 4XX 0.00237 -0.00048 -0.00078 -0.00012 0.00019 181 4YY 0.00023 0.00063 -0.00041 -0.00052 -0.00103 182 4ZZ -0.00001 0.00014 0.00015 0.00005 -0.00066 183 4XY 0.00189 0.00034 0.00006 0.00015 -0.00023 184 4XZ -0.00068 -0.00032 0.00008 -0.00039 -0.00027 185 4YZ -0.00009 -0.00055 -0.00024 -0.00060 0.00033 186 22 H 1S -0.01109 -0.00109 -0.00100 -0.00125 0.00030 187 2S -0.02543 -0.00069 -0.00061 -0.00258 0.00181 188 23 H 1S 0.00366 0.00047 0.00154 0.00013 0.00040 189 2S 0.00551 0.00051 0.00165 0.00523 0.00336 101 102 103 104 105 101 12 H 1S 0.21724 102 2S 0.17508 0.16429 103 13 C 1S -0.00020 -0.00032 2.05261 104 2S 0.00178 0.00115 -0.06334 0.33257 105 2PX -0.00449 -0.01194 0.01176 -0.01998 0.35371 106 2PY 0.00132 0.00115 0.00634 -0.01501 -0.03631 107 2PZ 0.00415 0.00746 0.01404 -0.02170 -0.01905 108 3S -0.00487 -0.00908 -0.17197 0.27272 -0.08760 109 3PX -0.01027 -0.01681 0.02120 -0.04292 0.18176 110 3PY 0.00725 0.01081 0.00657 -0.00325 -0.04956 111 3PZ -0.00468 -0.00448 0.00675 -0.02186 -0.07209 112 4XX 0.00094 0.00039 -0.01239 -0.01159 0.01053 113 4YY -0.00008 -0.00004 -0.01714 -0.00125 -0.00616 114 4ZZ -0.00042 0.00006 -0.01510 -0.00556 -0.00141 115 4XY -0.00001 -0.00063 0.00069 -0.00120 0.00172 116 4XZ -0.00034 -0.00061 -0.00382 0.00899 0.00965 117 4YZ -0.00014 0.00044 0.00389 -0.00798 0.01323 118 14 C 1S 0.00002 -0.00007 0.01933 -0.04074 0.01094 119 2S -0.00081 -0.00124 -0.04074 0.07597 -0.02249 120 2PX -0.00140 0.00782 0.01093 -0.02249 0.16290 121 2PY -0.00105 -0.00046 -0.08149 0.16745 0.01402 122 2PZ -0.00024 -0.00694 -0.00945 0.01923 -0.10689 123 3S 0.00819 0.01022 0.00367 0.02478 -0.04730 124 3PX 0.00087 0.00998 0.00176 -0.00269 0.10791 125 3PY 0.00425 0.00992 -0.00214 0.01919 0.01647 126 3PZ 0.00481 0.00221 -0.00504 0.01675 -0.06605 127 4XX 0.00001 -0.00018 0.00306 -0.00698 -0.00153 128 4YY 0.00001 -0.00014 -0.00652 0.01196 0.00050 129 4ZZ -0.00010 0.00003 0.00376 -0.00871 0.00354 130 4XY -0.00040 -0.00092 0.00011 -0.00072 0.01305 131 4XZ 0.00019 0.00060 0.00126 -0.00299 -0.00134 132 4YZ 0.00037 0.00057 0.00094 -0.00176 -0.00411 133 15 H 1S -0.00203 -0.00329 -0.06712 0.13219 -0.07498 134 2S -0.00887 -0.01223 -0.01673 0.03914 -0.03836 135 16 H 1S 0.00126 0.00342 0.01685 -0.03778 0.01256 136 2S 0.00406 0.00957 0.02111 -0.04292 0.02475 137 17 H 1S -0.00920 -0.02129 0.00527 -0.00988 0.02033 138 2S -0.02202 -0.03595 0.00154 -0.00350 0.01467 139 18 H 1S 0.00337 0.00973 -0.00089 0.00093 0.00030 140 2S 0.00687 0.01666 -0.00225 0.00354 -0.01051 141 19 C 1S -0.00011 0.00008 -0.00314 0.00638 0.01152 142 2S -0.00046 -0.00106 0.00673 -0.01754 -0.03150 143 2PX -0.00046 0.00132 -0.01268 0.03068 0.02354 144 2PY 0.00124 0.00019 0.00315 -0.00785 -0.03052 145 2PZ -0.00164 0.00139 -0.00739 0.01915 0.02702 146 3S 0.00059 -0.00065 0.01015 -0.01295 -0.04935 147 3PX -0.00267 -0.00264 -0.01056 0.01965 -0.00271 148 3PY 0.00270 0.00379 0.00295 -0.00740 -0.03169 149 3PZ -0.00340 -0.00048 -0.00561 0.00943 0.01389 150 4XX -0.00036 -0.00001 -0.00080 0.00210 0.00733 151 4YY 0.00005 -0.00008 0.00216 -0.00472 -0.00926 152 4ZZ 0.00009 -0.00007 -0.00173 0.00371 0.00745 153 4XY 0.00016 0.00016 0.00068 -0.00166 -0.00086 154 4XZ 0.00029 -0.00016 -0.00080 0.00197 0.00588 155 4YZ -0.00048 0.00036 0.00033 -0.00055 -0.00624 156 20 O 1S 0.00130 -0.00056 0.00575 -0.00817 -0.02660 157 2S -0.00406 -0.00094 -0.01014 0.01261 0.06257 158 2PX 0.00787 -0.00138 0.05526 -0.11976 -0.16220 159 2PY -0.00129 0.00569 0.02650 -0.05514 -0.08202 160 2PZ -0.01335 0.00826 0.03854 -0.07484 -0.18835 161 3S 0.00048 0.00858 0.00858 -0.01457 0.03695 162 3PX 0.00364 -0.00377 0.02443 -0.05740 -0.09467 163 3PY -0.00134 0.00262 0.02158 -0.04412 -0.05066 164 3PZ -0.01084 0.00332 0.01944 -0.03656 -0.09279 165 4XX -0.00012 0.00019 -0.00264 0.00397 -0.00732 166 4YY -0.00052 -0.00103 -0.00114 0.00121 0.00361 167 4ZZ 0.00005 -0.00066 -0.00133 0.00154 0.00646 168 4XY -0.00015 0.00023 -0.00424 0.00849 0.00830 169 4XZ -0.00039 -0.00027 -0.00528 0.00877 0.00426 170 4YZ 0.00060 -0.00033 -0.00346 0.00613 0.01220 171 21 O 1S -0.00024 -0.00051 -0.00167 0.00506 0.00606 172 2S 0.00104 0.00232 0.00707 -0.01595 -0.01455 173 2PX 0.00036 -0.00181 -0.00948 0.02371 -0.05406 174 2PY -0.00029 0.00247 0.02371 -0.05641 -0.02195 175 2PZ -0.00077 -0.00436 0.00043 -0.00376 0.05069 176 3S -0.00178 -0.00258 -0.00449 -0.00279 -0.04408 177 3PX 0.00173 0.00070 -0.00713 0.01771 -0.04782 178 3PY -0.00055 0.00096 0.01439 -0.03755 -0.02403 179 3PZ -0.00012 -0.00156 0.00259 -0.00728 0.05534 180 4XX 0.00000 -0.00020 0.00035 -0.00011 -0.00296 181 4YY 0.00012 0.00029 0.00145 -0.00240 -0.00041 182 4ZZ 0.00016 0.00056 0.00100 -0.00105 0.00402 183 4XY 0.00010 0.00003 0.00095 -0.00216 -0.00302 184 4XZ 0.00005 0.00015 -0.00014 0.00039 0.00122 185 4YZ 0.00007 -0.00010 0.00075 -0.00153 -0.00079 186 22 H 1S -0.00125 0.00030 -0.00128 0.00253 0.00528 187 2S -0.00258 0.00181 0.00094 -0.00186 0.03560 188 23 H 1S 0.00013 0.00040 -0.00640 0.01539 0.02376 189 2S 0.00523 0.00337 -0.00610 0.01492 0.04139 106 107 108 109 110 106 2PY 0.42805 107 2PZ -0.02885 0.37250 108 3S 0.01081 -0.02659 0.29971 109 3PX -0.03495 -0.08694 -0.06707 0.12472 110 3PY 0.11867 0.01996 -0.00400 -0.03310 0.05430 111 3PZ 0.00936 0.15203 0.00051 -0.06146 0.02263 112 4XX 0.00768 0.01099 -0.00903 0.00247 0.00219 113 4YY -0.01253 -0.00529 -0.00021 0.00008 -0.00157 114 4ZZ 0.01278 -0.00455 -0.00500 -0.00044 0.00161 115 4XY 0.00375 0.01206 -0.00208 -0.00129 0.00261 116 4XZ 0.01029 0.00675 0.00357 0.00042 0.00122 117 4YZ -0.00743 0.00864 -0.01236 0.00582 -0.00152 118 14 C 1S 0.08149 -0.00946 0.00367 0.00177 0.00213 119 2S -0.16744 0.01924 0.02478 -0.00269 -0.01919 120 2PX -0.01404 -0.10690 -0.04728 0.10791 -0.01647 121 2PY -0.32253 -0.03101 0.13773 0.01350 -0.09537 122 2PZ 0.03103 0.12973 0.06413 -0.06752 0.01934 123 3S -0.13773 0.06415 -0.03678 -0.02456 0.00690 124 3PX -0.01351 -0.06753 -0.02455 0.06258 -0.01792 125 3PY -0.09538 -0.01934 -0.00689 0.01792 -0.01861 126 3PZ 0.03741 0.08653 0.03436 -0.05315 0.01742 127 4XX 0.01249 0.00060 -0.00353 -0.00135 0.00402 128 4YY -0.00768 0.00132 0.01095 -0.00199 -0.00317 129 4ZZ 0.01074 -0.00492 -0.00908 0.00425 0.00188 130 4XY -0.00508 -0.00442 -0.00647 0.00819 -0.00235 131 4XZ 0.00510 0.00098 -0.00359 0.00003 0.00294 132 4YZ -0.00039 0.01358 -0.00473 -0.00509 0.00302 133 15 H 1S 0.16957 -0.18397 0.13428 -0.02269 0.03640 134 2S 0.14224 -0.16121 0.04264 0.00484 0.02193 135 16 H 1S 0.04264 -0.00218 -0.07011 0.00642 0.02493 136 2S 0.07153 0.00607 -0.06765 0.00799 0.02647 137 17 H 1S -0.00878 -0.00529 -0.03048 0.00988 -0.01592 138 2S -0.00001 -0.01674 -0.02129 0.00873 -0.01603 139 18 H 1S 0.00055 0.00171 0.00694 -0.00100 0.00437 140 2S 0.00519 0.00986 0.00816 -0.01119 0.01101 141 19 C 1S -0.00990 0.00088 0.00659 0.00869 -0.00707 142 2S 0.03286 0.00092 -0.00918 -0.01919 0.01699 143 2PX -0.02100 0.02323 0.04600 0.02153 -0.00387 144 2PY -0.02359 -0.03727 0.01696 -0.02818 -0.02953 145 2PZ -0.00822 -0.00102 0.03497 0.02188 0.00445 146 3S 0.04941 -0.00081 0.00519 -0.02303 0.02301 147 3PX -0.01598 0.03443 0.02793 -0.00700 0.00175 148 3PY -0.00310 -0.02777 0.00490 -0.01051 0.00031 149 3PZ -0.00429 -0.00633 0.00688 0.01224 -0.00258 150 4XX 0.00190 0.00471 -0.00284 0.00316 -0.00097 151 4YY -0.00494 -0.00647 -0.00306 -0.00456 -0.00140 152 4ZZ 0.00112 0.00216 0.00512 0.00388 0.00126 153 4XY 0.00201 -0.00227 -0.00068 0.00386 0.00347 154 4XZ -0.00055 0.00268 0.00163 0.00126 0.00086 155 4YZ 0.00076 0.00037 -0.00114 -0.00306 0.00150 156 20 O 1S -0.00953 -0.02436 0.03492 0.00475 -0.01020 157 2S 0.03256 0.05495 -0.08913 -0.01373 0.02120 158 2PX -0.10595 -0.18093 -0.03539 -0.03145 -0.01152 159 2PY -0.03446 -0.07953 -0.06759 0.02143 0.04807 160 2PZ -0.07733 -0.08633 -0.08963 -0.07250 -0.03327 161 3S -0.02900 0.05864 -0.13467 -0.02483 0.01206 162 3PX -0.05562 -0.08462 -0.00258 -0.02166 0.00067 163 3PY -0.03049 -0.06483 -0.05256 0.01951 0.02862 164 3PZ -0.04358 -0.06401 -0.05651 -0.03125 -0.02423 165 4XX 0.00643 0.00497 0.00520 -0.00493 0.00303 166 4YY 0.00068 0.00434 0.00233 -0.00108 -0.00265 167 4ZZ 0.00547 -0.00851 0.00369 0.00568 0.00102 168 4XY -0.00376 0.00942 0.00425 0.00179 -0.00214 169 4XZ 0.00366 0.00103 0.00578 0.00025 0.00086 170 4YZ -0.00314 0.00307 0.00522 0.00470 -0.00169 171 21 O 1S -0.00187 0.00720 -0.02204 -0.00010 0.00839 172 2S 0.01745 -0.01527 0.04462 0.00142 -0.01356 173 2PX -0.04109 0.03139 0.03899 -0.06130 -0.00424 174 2PY 0.05732 -0.01759 -0.12848 0.02257 0.07206 175 2PZ -0.04294 -0.05475 -0.01853 0.06051 -0.04181 176 3S -0.02610 -0.04176 0.08732 -0.00886 -0.03795 177 3PX -0.02585 0.03642 0.03134 -0.05162 0.00044 178 3PY 0.04144 -0.00843 -0.08185 0.00997 0.05020 179 3PZ -0.03222 -0.04925 -0.02232 0.05505 -0.03132 180 4XX 0.00359 0.00422 0.00069 -0.00177 0.00133 181 4YY 0.00269 0.00110 -0.00732 0.00045 0.00374 182 4ZZ 0.00273 -0.00165 -0.00196 0.00144 0.00125 183 4XY 0.00611 0.00029 0.00006 -0.00314 0.00169 184 4XZ -0.00119 0.00038 0.00026 0.00113 0.00043 185 4YZ 0.00423 0.00014 0.00025 -0.00006 -0.00031 186 22 H 1S 0.00494 0.00591 -0.00400 0.00739 -0.00321 187 2S -0.00678 -0.02526 -0.02479 0.03243 -0.01792 188 23 H 1S 0.00702 0.01455 0.03113 0.01288 0.01181 189 2S -0.00541 0.01429 0.02964 0.01982 0.00734 111 112 113 114 115 111 3PZ 0.08174 112 4XX 0.00351 0.00257 113 4YY -0.00049 -0.00066 0.00122 114 4ZZ -0.00234 -0.00051 -0.00036 0.00177 115 4XY 0.00470 0.00076 -0.00008 -0.00055 0.00157 116 4XZ -0.00012 0.00029 -0.00086 0.00049 0.00038 117 4YZ 0.00033 0.00050 -0.00004 0.00000 0.00056 118 14 C 1S -0.00505 0.00306 -0.00652 0.00376 -0.00011 119 2S 0.01675 -0.00698 0.01196 -0.00871 0.00072 120 2PX -0.06606 -0.00154 0.00050 0.00354 -0.01305 121 2PY -0.03741 -0.01249 0.00768 -0.01074 -0.00508 122 2PZ 0.08654 0.00060 0.00132 -0.00492 0.00442 123 3S 0.03436 -0.00353 0.01095 -0.00908 0.00648 124 3PX -0.05316 -0.00135 -0.00199 0.00425 -0.00819 125 3PY -0.01742 -0.00402 0.00317 -0.00188 -0.00235 126 3PZ 0.04911 0.00175 -0.00132 -0.00196 0.00436 127 4XX 0.00175 0.00068 -0.00030 0.00019 -0.00013 128 4YY -0.00132 -0.00030 -0.00012 -0.00031 0.00009 129 4ZZ -0.00197 0.00019 -0.00030 0.00079 0.00000 130 4XY -0.00436 0.00013 -0.00009 0.00000 0.00003 131 4XZ 0.00229 0.00006 0.00025 0.00011 -0.00031 132 4YZ 0.00620 0.00048 -0.00008 -0.00019 0.00058 133 15 H 1S -0.06120 -0.00934 -0.00167 0.00676 -0.00634 134 2S -0.05495 -0.00724 -0.00147 0.00844 -0.00604 135 16 H 1S -0.00021 0.00263 0.00051 0.00228 0.00243 136 2S -0.00149 0.00349 -0.00296 0.00487 0.00041 137 17 H 1S -0.00562 0.00064 -0.00016 0.00013 0.00028 138 2S -0.00795 -0.00125 0.00008 0.00120 0.00041 139 18 H 1S 0.00150 0.00022 -0.00037 -0.00001 -0.00092 140 2S 0.00609 0.00037 -0.00044 -0.00021 -0.00096 141 19 C 1S -0.00109 -0.00090 0.00096 -0.00057 0.00137 142 2S 0.00906 0.00265 -0.00239 0.00111 -0.00301 143 2PX 0.00787 -0.00613 0.00375 -0.00264 0.00532 144 2PY -0.02186 0.00294 -0.00283 0.00156 -0.00802 145 2PZ -0.00484 -0.00296 0.00195 -0.00165 0.00252 146 3S 0.01582 0.00059 -0.00173 0.00098 -0.00263 147 3PX 0.01561 -0.00036 0.00157 -0.00328 0.00344 148 3PY -0.00461 -0.00022 0.00093 -0.00015 -0.00335 149 3PZ -0.00742 -0.00345 0.00071 0.00177 0.00021 150 4XX 0.00061 -0.00048 -0.00031 0.00078 -0.00045 151 4YY -0.00241 0.00034 0.00017 -0.00013 0.00018 152 4ZZ 0.00065 0.00021 0.00013 -0.00068 0.00033 153 4XY 0.00208 -0.00026 0.00068 -0.00053 0.00051 154 4XZ 0.00070 0.00104 -0.00015 -0.00079 0.00003 155 4YZ 0.00113 -0.00104 0.00032 0.00065 -0.00033 156 20 O 1S 0.00953 -0.00322 0.00182 -0.00090 -0.00470 157 2S -0.02437 0.00839 -0.00409 0.00235 0.01079 158 2PX -0.03240 0.00944 0.00918 -0.01398 -0.00448 159 2PY -0.00628 -0.01046 0.01653 -0.00638 0.01261 160 2PZ -0.03092 -0.02940 0.00565 0.02477 -0.01651 161 3S -0.02986 0.00468 -0.00024 0.00267 0.01469 162 3PX -0.00691 0.00783 0.00558 -0.01124 0.00028 163 3PY -0.00930 -0.00632 0.01096 -0.00436 0.00710 164 3PZ -0.02964 -0.02040 0.00317 0.01746 -0.01091 165 4XX 0.00340 -0.00032 -0.00004 0.00019 0.00022 166 4YY 0.00113 0.00061 -0.00085 0.00032 -0.00094 167 4ZZ -0.00309 0.00039 0.00003 -0.00048 0.00014 168 4XY 0.00152 -0.00057 -0.00024 0.00030 0.00006 169 4XZ -0.00111 -0.00006 -0.00022 0.00002 0.00024 170 4YZ -0.00029 0.00114 -0.00030 -0.00107 0.00033 171 21 O 1S -0.00190 0.00001 -0.00112 -0.00027 0.00006 172 2S 0.00723 0.00037 0.00166 0.00067 0.00010 173 2PX 0.00347 0.00316 -0.00309 -0.00288 0.00582 174 2PY 0.02405 -0.00010 0.00537 -0.00049 -0.00300 175 2PZ -0.03843 -0.00257 -0.00238 0.00310 0.00420 176 3S -0.00347 -0.00165 0.00285 -0.00035 0.00067 177 3PX 0.01116 0.00260 -0.00146 -0.00278 0.00413 178 3PY 0.01958 -0.00019 0.00403 -0.00065 -0.00134 179 3PZ -0.03404 -0.00153 -0.00135 0.00229 0.00166 180 4XX 0.00260 -0.00003 0.00007 -0.00004 0.00054 181 4YY 0.00171 0.00023 0.00005 -0.00002 -0.00036 182 4ZZ -0.00161 0.00020 -0.00008 0.00005 -0.00011 183 4XY 0.00009 0.00042 -0.00039 0.00016 0.00033 184 4XZ 0.00069 -0.00002 0.00029 -0.00022 0.00000 185 4YZ -0.00022 0.00011 -0.00036 0.00031 0.00040 186 22 H 1S 0.00178 -0.00398 -0.00002 0.00291 -0.00086 187 2S -0.02142 -0.00782 0.00013 0.00705 -0.00259 188 23 H 1S 0.00640 0.00094 0.00056 -0.00334 0.00174 189 2S 0.00351 0.00366 0.00073 -0.00572 0.00256 116 117 118 119 120 116 4XZ 0.00159 117 4YZ 0.00008 0.00181 118 14 C 1S 0.00126 -0.00093 2.05261 119 2S -0.00299 0.00176 -0.06334 0.33256 120 2PX -0.00134 0.00411 0.01176 -0.01998 0.35371 121 2PY -0.00510 -0.00039 -0.00634 0.01501 0.03631 122 2PZ 0.00098 -0.01358 0.01404 -0.02170 -0.01906 123 3S -0.00359 0.00473 -0.17198 0.27273 -0.08761 124 3PX 0.00003 0.00509 0.02120 -0.04292 0.18177 125 3PY -0.00294 0.00302 -0.00657 0.00325 0.04956 126 3PZ 0.00229 -0.00620 0.00675 -0.02185 -0.07208 127 4XX 0.00006 -0.00048 -0.01239 -0.01159 0.01053 128 4YY 0.00025 0.00008 -0.01714 -0.00125 -0.00616 129 4ZZ 0.00011 0.00019 -0.01510 -0.00556 -0.00141 130 4XY 0.00031 0.00058 -0.00069 0.00120 -0.00172 131 4XZ 0.00001 -0.00019 -0.00382 0.00899 0.00965 132 4YZ 0.00019 0.00061 -0.00389 0.00798 -0.01323 133 15 H 1S 0.00355 -0.01345 0.01686 -0.03778 0.01256 134 2S 0.00266 -0.01024 0.02111 -0.04291 0.02474 135 16 H 1S 0.00114 0.00701 -0.06712 0.13219 -0.07497 136 2S 0.00217 0.00665 -0.01673 0.03913 -0.03835 137 17 H 1S 0.00112 0.00061 -0.00089 0.00093 0.00030 138 2S 0.00224 -0.00075 -0.00225 0.00354 -0.01051 139 18 H 1S -0.00020 0.00054 0.00527 -0.00989 0.02034 140 2S -0.00034 0.00087 0.00154 -0.00350 0.01467 141 19 C 1S 0.00004 0.00181 -0.00314 0.00638 0.01152 142 2S 0.00068 -0.00437 0.00673 -0.01754 -0.03150 143 2PX -0.00384 0.00547 -0.01268 0.03068 0.02354 144 2PY -0.00057 -0.00723 -0.00315 0.00785 0.03052 145 2PZ -0.00166 0.00160 -0.00739 0.01915 0.02701 146 3S -0.00112 -0.00502 0.01015 -0.01295 -0.04935 147 3PX -0.00084 0.00130 -0.01056 0.01965 -0.00271 148 3PY -0.00257 -0.00314 -0.00295 0.00740 0.03169 149 3PZ 0.00038 0.00124 -0.00561 0.00943 0.01389 150 4XX 0.00076 0.00012 -0.00080 0.00210 0.00733 151 4YY -0.00039 -0.00003 0.00216 -0.00472 -0.00926 152 4ZZ -0.00018 0.00020 -0.00173 0.00371 0.00745 153 4XY -0.00063 0.00023 -0.00068 0.00166 0.00086 154 4XZ 0.00020 -0.00020 -0.00080 0.00197 0.00588 155 4YZ -0.00006 0.00012 -0.00033 0.00055 0.00624 156 20 O 1S -0.00505 -0.00413 -0.00167 0.00506 0.00607 157 2S 0.01161 0.00922 0.00707 -0.01595 -0.01455 158 2PX -0.02005 -0.01220 -0.00948 0.02371 -0.05407 159 2PY -0.01476 0.00926 -0.02371 0.05641 0.02196 160 2PZ -0.00339 -0.00084 0.00044 -0.00377 0.05070 161 3S 0.00972 0.01448 -0.00449 -0.00279 -0.04408 162 3PX -0.01187 -0.00700 -0.00713 0.01771 -0.04783 163 3PY -0.01042 0.00564 -0.01439 0.03754 0.02404 164 3PZ -0.00064 0.00083 0.00260 -0.00728 0.05535 165 4XX 0.00006 -0.00013 0.00035 -0.00011 -0.00296 166 4YY 0.00074 -0.00074 0.00145 -0.00240 -0.00041 167 4ZZ -0.00023 -0.00017 0.00100 -0.00105 0.00402 168 4XY 0.00079 0.00053 -0.00095 0.00216 0.00302 169 4XZ 0.00065 0.00001 -0.00014 0.00039 0.00122 170 4YZ 0.00029 0.00010 -0.00075 0.00153 0.00079 171 21 O 1S 0.00024 0.00031 0.00575 -0.00817 -0.02660 172 2S -0.00049 -0.00054 -0.01014 0.01261 0.06257 173 2PX 0.00024 0.00542 0.05526 -0.11975 -0.16220 174 2PY -0.00140 -0.00363 -0.02650 0.05514 0.08201 175 2PZ 0.00091 0.00347 0.03854 -0.07484 -0.18835 176 3S -0.00291 -0.00097 0.00858 -0.01458 0.03695 177 3PX 0.00006 0.00252 0.02443 -0.05740 -0.09467 178 3PY -0.00124 -0.00270 -0.02158 0.04412 0.05066 179 3PZ 0.00036 0.00313 0.01944 -0.03656 -0.09279 180 4XX 0.00008 -0.00008 -0.00264 0.00397 -0.00732 181 4YY 0.00014 -0.00034 -0.00114 0.00121 0.00361 182 4ZZ -0.00004 0.00041 -0.00133 0.00154 0.00646 183 4XY 0.00011 0.00019 0.00424 -0.00849 -0.00830 184 4XZ -0.00009 0.00008 -0.00528 0.00877 0.00426 185 4YZ 0.00015 0.00004 0.00346 -0.00613 -0.01220 186 22 H 1S 0.00022 0.00136 -0.00128 0.00252 0.00528 187 2S 0.00116 0.00382 0.00094 -0.00186 0.03560 188 23 H 1S -0.00117 -0.00005 -0.00640 0.01539 0.02375 189 2S -0.00167 0.00088 -0.00610 0.01492 0.04139 121 122 123 124 125 121 2PY 0.42805 122 2PZ 0.02885 0.37250 123 3S -0.01081 -0.02659 0.29973 124 3PX 0.03494 -0.08694 -0.06708 0.12473 125 3PY 0.11867 -0.01996 0.00399 0.03310 0.05430 126 3PZ -0.00935 0.15202 0.00052 -0.06146 -0.02262 127 4XX -0.00768 0.01099 -0.00903 0.00247 -0.00219 128 4YY 0.01253 -0.00529 -0.00021 0.00008 0.00157 129 4ZZ -0.01278 -0.00455 -0.00500 -0.00044 -0.00161 130 4XY 0.00375 -0.01206 0.00208 0.00129 0.00261 131 4XZ -0.01029 0.00675 0.00357 0.00042 -0.00122 132 4YZ -0.00743 -0.00864 0.01236 -0.00582 -0.00152 133 15 H 1S -0.04264 -0.00218 -0.07011 0.00642 -0.02493 134 2S -0.07153 0.00607 -0.06765 0.00799 -0.02647 135 16 H 1S -0.16957 -0.18397 0.13427 -0.02269 -0.03640 136 2S -0.14224 -0.16121 0.04263 0.00484 -0.02193 137 17 H 1S -0.00055 0.00171 0.00695 -0.00100 -0.00437 138 2S -0.00519 0.00986 0.00816 -0.01119 -0.01101 139 18 H 1S 0.00878 -0.00529 -0.03049 0.00988 0.01592 140 2S 0.00001 -0.01675 -0.02130 0.00873 0.01604 141 19 C 1S 0.00990 0.00088 0.00659 0.00869 0.00707 142 2S -0.03286 0.00092 -0.00918 -0.01919 -0.01699 143 2PX 0.02100 0.02323 0.04600 0.02153 0.00387 144 2PY -0.02359 0.03727 -0.01696 0.02818 -0.02953 145 2PZ 0.00822 -0.00102 0.03498 0.02188 -0.00445 146 3S -0.04941 -0.00081 0.00519 -0.02303 -0.02301 147 3PX 0.01598 0.03443 0.02794 -0.00700 -0.00175 148 3PY -0.00309 0.02777 -0.00490 0.01051 0.00031 149 3PZ 0.00429 -0.00634 0.00688 0.01224 0.00258 150 4XX -0.00190 0.00471 -0.00284 0.00316 0.00097 151 4YY 0.00494 -0.00647 -0.00306 -0.00456 0.00140 152 4ZZ -0.00112 0.00216 0.00512 0.00388 -0.00126 153 4XY 0.00201 0.00227 0.00068 -0.00386 0.00347 154 4XZ 0.00055 0.00268 0.00163 0.00126 -0.00086 155 4YZ 0.00076 -0.00037 0.00114 0.00306 0.00150 156 20 O 1S 0.00187 0.00720 -0.02204 -0.00010 -0.00839 157 2S -0.01745 -0.01527 0.04462 0.00142 0.01356 158 2PX 0.04109 0.03139 0.03899 -0.06130 0.00425 159 2PY 0.05732 0.01759 0.12848 -0.02256 0.07207 160 2PZ 0.04293 -0.05476 -0.01854 0.06051 0.04181 161 3S 0.02610 -0.04177 0.08733 -0.00886 0.03795 162 3PX 0.02585 0.03642 0.03135 -0.05162 -0.00044 163 3PY 0.04144 0.00843 0.08185 -0.00996 0.05020 164 3PZ 0.03221 -0.04925 -0.02233 0.05505 0.03131 165 4XX -0.00359 0.00422 0.00069 -0.00177 -0.00133 166 4YY -0.00269 0.00110 -0.00732 0.00045 -0.00374 167 4ZZ -0.00274 -0.00165 -0.00196 0.00144 -0.00125 168 4XY 0.00611 -0.00029 -0.00006 0.00314 0.00169 169 4XZ 0.00119 0.00038 0.00026 0.00113 -0.00043 170 4YZ 0.00423 -0.00014 -0.00025 0.00006 -0.00031 171 21 O 1S 0.00953 -0.02436 0.03492 0.00475 0.01020 172 2S -0.03255 0.05495 -0.08913 -0.01373 -0.02120 173 2PX 0.10594 -0.18093 -0.03539 -0.03145 0.01152 174 2PY -0.03446 0.07953 0.06758 -0.02143 0.04807 175 2PZ 0.07733 -0.08634 -0.08964 -0.07251 0.03327 176 3S 0.02900 0.05863 -0.13468 -0.02483 -0.01206 177 3PX 0.05562 -0.08462 -0.00257 -0.02166 -0.00067 178 3PY -0.03049 0.06483 0.05256 -0.01952 0.02862 179 3PZ 0.04358 -0.06402 -0.05651 -0.03125 0.02423 180 4XX -0.00643 0.00497 0.00520 -0.00493 -0.00303 181 4YY -0.00068 0.00434 0.00233 -0.00108 0.00265 182 4ZZ -0.00547 -0.00851 0.00369 0.00568 -0.00102 183 4XY -0.00376 -0.00942 -0.00425 -0.00179 -0.00214 184 4XZ -0.00366 0.00103 0.00578 0.00025 -0.00086 185 4YZ -0.00314 -0.00307 -0.00522 -0.00470 -0.00169 186 22 H 1S -0.00494 0.00591 -0.00400 0.00739 0.00321 187 2S 0.00678 -0.02526 -0.02480 0.03243 0.01792 188 23 H 1S -0.00702 0.01455 0.03113 0.01288 -0.01181 189 2S 0.00541 0.01430 0.02964 0.01983 -0.00734 126 127 128 129 130 126 3PZ 0.08173 127 4XX 0.00351 0.00257 128 4YY -0.00049 -0.00066 0.00122 129 4ZZ -0.00234 -0.00051 -0.00036 0.00177 130 4XY -0.00470 -0.00076 0.00008 0.00055 0.00157 131 4XZ -0.00012 0.00029 -0.00086 0.00049 -0.00038 132 4YZ -0.00033 -0.00050 0.00004 0.00000 0.00056 133 15 H 1S -0.00021 0.00263 0.00051 0.00228 -0.00243 134 2S -0.00149 0.00349 -0.00296 0.00487 -0.00041 135 16 H 1S -0.06121 -0.00934 -0.00167 0.00676 0.00634 136 2S -0.05495 -0.00724 -0.00147 0.00844 0.00604 137 17 H 1S 0.00150 0.00022 -0.00037 -0.00001 0.00092 138 2S 0.00609 0.00037 -0.00044 -0.00021 0.00096 139 18 H 1S -0.00562 0.00064 -0.00016 0.00013 -0.00028 140 2S -0.00796 -0.00125 0.00008 0.00120 -0.00041 141 19 C 1S -0.00109 -0.00090 0.00096 -0.00057 -0.00137 142 2S 0.00906 0.00265 -0.00239 0.00111 0.00301 143 2PX 0.00788 -0.00613 0.00374 -0.00264 -0.00532 144 2PY 0.02186 -0.00294 0.00283 -0.00156 -0.00802 145 2PZ -0.00484 -0.00296 0.00195 -0.00165 -0.00252 146 3S 0.01582 0.00059 -0.00173 0.00098 0.00263 147 3PX 0.01561 -0.00036 0.00157 -0.00328 -0.00344 148 3PY 0.00461 0.00022 -0.00093 0.00015 -0.00335 149 3PZ -0.00742 -0.00345 0.00071 0.00177 -0.00021 150 4XX 0.00061 -0.00048 -0.00031 0.00078 0.00045 151 4YY -0.00241 0.00034 0.00017 -0.00013 -0.00018 152 4ZZ 0.00065 0.00021 0.00013 -0.00067 -0.00033 153 4XY -0.00208 0.00026 -0.00068 0.00053 0.00051 154 4XZ 0.00070 0.00104 -0.00015 -0.00079 -0.00003 155 4YZ -0.00113 0.00104 -0.00032 -0.00065 -0.00033 156 20 O 1S -0.00190 0.00001 -0.00112 -0.00027 -0.00006 157 2S 0.00722 0.00037 0.00166 0.00067 -0.00010 158 2PX 0.00347 0.00316 -0.00309 -0.00288 -0.00582 159 2PY -0.02406 0.00010 -0.00537 0.00049 -0.00300 160 2PZ -0.03843 -0.00257 -0.00237 0.00310 -0.00420 161 3S -0.00347 -0.00165 0.00285 -0.00035 -0.00067 162 3PX 0.01116 0.00260 -0.00146 -0.00278 -0.00413 163 3PY -0.01958 0.00019 -0.00403 0.00066 -0.00134 164 3PZ -0.03404 -0.00153 -0.00135 0.00230 -0.00166 165 4XX 0.00260 -0.00003 0.00007 -0.00004 -0.00054 166 4YY 0.00171 0.00023 0.00005 -0.00002 0.00036 167 4ZZ -0.00161 0.00020 -0.00008 0.00005 0.00010 168 4XY -0.00009 -0.00042 0.00039 -0.00016 0.00033 169 4XZ 0.00069 -0.00002 0.00029 -0.00022 0.00000 170 4YZ 0.00022 -0.00011 0.00036 -0.00031 0.00040 171 21 O 1S 0.00952 -0.00322 0.00182 -0.00090 0.00470 172 2S -0.02437 0.00839 -0.00409 0.00235 -0.01079 173 2PX -0.03240 0.00944 0.00918 -0.01398 0.00448 174 2PY 0.00628 0.01046 -0.01653 0.00638 0.01261 175 2PZ -0.03092 -0.02940 0.00565 0.02477 0.01651 176 3S -0.02986 0.00468 -0.00024 0.00267 -0.01469 177 3PX -0.00691 0.00783 0.00558 -0.01124 -0.00028 178 3PY 0.00929 0.00632 -0.01096 0.00436 0.00711 179 3PZ -0.02963 -0.02040 0.00316 0.01746 0.01091 180 4XX 0.00340 -0.00032 -0.00004 0.00019 -0.00022 181 4YY 0.00113 0.00061 -0.00085 0.00032 0.00094 182 4ZZ -0.00309 0.00039 0.00003 -0.00048 -0.00014 183 4XY -0.00152 0.00057 0.00024 -0.00030 0.00006 184 4XZ -0.00111 -0.00006 -0.00022 0.00002 -0.00024 185 4YZ 0.00029 -0.00114 0.00030 0.00107 0.00033 186 22 H 1S 0.00178 -0.00398 -0.00002 0.00291 0.00085 187 2S -0.02142 -0.00782 0.00013 0.00705 0.00259 188 23 H 1S 0.00640 0.00094 0.00056 -0.00334 -0.00174 189 2S 0.00351 0.00366 0.00073 -0.00572 -0.00256 131 132 133 134 135 131 4XZ 0.00159 132 4YZ -0.00008 0.00181 133 15 H 1S 0.00114 -0.00701 0.21512 134 2S 0.00217 -0.00665 0.15897 0.14252 135 16 H 1S 0.00355 0.01345 -0.00991 -0.00501 0.21512 136 2S 0.00266 0.01024 -0.00501 -0.00014 0.15897 137 17 H 1S -0.00021 -0.00054 -0.00266 0.01600 -0.00222 138 2S -0.00034 -0.00087 0.01259 0.03127 -0.00346 139 18 H 1S 0.00112 -0.00061 -0.00222 -0.00824 -0.00266 140 2S 0.00224 0.00075 -0.00346 -0.01426 0.01259 141 19 C 1S 0.00004 -0.00181 -0.00640 -0.00664 -0.00640 142 2S 0.00068 0.00437 0.01742 0.01862 0.01742 143 2PX -0.00384 -0.00547 -0.02347 -0.03204 -0.02347 144 2PY 0.00057 -0.00723 0.02368 0.02341 -0.02368 145 2PZ -0.00166 -0.00160 -0.00883 -0.02335 -0.00883 146 3S -0.00112 0.00502 0.02693 0.02467 0.02692 147 3PX -0.00084 -0.00130 -0.01896 -0.02622 -0.01896 148 3PY 0.00257 -0.00314 0.01605 0.01285 -0.01605 149 3PZ 0.00038 -0.00124 0.00207 0.00066 0.00207 150 4XX 0.00076 -0.00012 0.00020 0.00292 0.00020 151 4YY -0.00039 0.00003 -0.00001 -0.00055 -0.00001 152 4ZZ -0.00018 -0.00020 -0.00167 -0.00352 -0.00167 153 4XY 0.00063 0.00023 -0.00039 -0.00063 0.00039 154 4XZ 0.00020 0.00020 -0.00196 -0.00319 -0.00196 155 4YZ 0.00006 0.00012 0.00185 0.00224 -0.00185 156 20 O 1S 0.00024 -0.00031 0.01282 0.01379 -0.00279 157 2S -0.00049 0.00054 -0.02691 -0.02821 0.00880 158 2PX 0.00024 -0.00542 0.01029 0.00389 -0.02792 159 2PY 0.00140 -0.00363 -0.02050 -0.02782 -0.02038 160 2PZ 0.00091 -0.00347 0.05197 0.09369 -0.00863 161 3S -0.00291 0.00097 -0.06288 -0.05497 0.01004 162 3PX 0.00006 -0.00252 -0.00199 -0.01334 -0.02086 163 3PY 0.00124 -0.00270 -0.01344 -0.01586 -0.01409 164 3PZ 0.00036 -0.00313 0.04013 0.06764 -0.00676 165 4XX 0.00008 0.00008 0.00263 0.00065 -0.00019 166 4YY 0.00014 0.00034 0.00078 0.00208 0.00068 167 4ZZ -0.00004 -0.00041 0.00410 0.00237 -0.00004 168 4XY -0.00011 0.00019 -0.00297 -0.00282 -0.00091 169 4XZ -0.00009 -0.00008 0.00342 0.00108 -0.00087 170 4YZ -0.00015 0.00004 -0.00327 -0.00477 -0.00058 171 21 O 1S -0.00505 0.00413 -0.00279 -0.00197 0.01282 172 2S 0.01161 -0.00922 0.00880 0.00720 -0.02690 173 2PX -0.02005 0.01220 -0.02792 -0.05717 0.01029 174 2PY 0.01476 0.00926 0.02038 0.04584 0.02050 175 2PZ -0.00340 0.00084 -0.00863 0.00700 0.05198 176 3S 0.00972 -0.01448 0.01004 -0.00119 -0.06288 177 3PX -0.01187 0.00699 -0.02086 -0.04128 -0.00200 178 3PY 0.01042 0.00564 0.01409 0.02974 0.01344 179 3PZ -0.00064 -0.00083 -0.00676 0.00661 0.04014 180 4XX 0.00006 0.00013 -0.00019 0.00011 0.00263 181 4YY 0.00074 0.00074 0.00068 0.00223 0.00078 182 4ZZ -0.00023 0.00017 -0.00004 -0.00076 0.00410 183 4XY -0.00079 0.00053 0.00091 -0.00028 0.00297 184 4XZ 0.00065 -0.00001 -0.00087 -0.00097 0.00342 185 4YZ -0.00029 0.00010 0.00058 0.00074 0.00327 186 22 H 1S 0.00022 -0.00136 0.00315 0.01186 0.00315 187 2S 0.00116 -0.00382 0.00884 0.02650 0.00884 188 23 H 1S -0.00117 0.00005 -0.00859 -0.02133 -0.00859 189 2S -0.00167 -0.00088 -0.01971 -0.03376 -0.01971 136 137 138 139 140 136 2S 0.14252 137 17 H 1S -0.00825 0.21677 138 2S -0.01426 0.17930 0.17241 139 18 H 1S 0.01601 -0.02802 -0.03300 0.21677 140 2S 0.03128 -0.03301 -0.03951 0.17930 0.17241 141 19 C 1S -0.00664 0.00065 0.00001 0.00065 0.00001 142 2S 0.01862 -0.00191 0.00067 -0.00191 0.00066 143 2PX -0.03203 0.00270 0.00041 0.00270 0.00041 144 2PY -0.02341 -0.00507 -0.00585 0.00507 0.00585 145 2PZ -0.02334 0.00138 -0.00251 0.00138 -0.00251 146 3S 0.02467 -0.00317 -0.00050 -0.00317 -0.00050 147 3PX -0.02622 0.00186 0.00212 0.00186 0.00212 148 3PY -0.01285 -0.00537 -0.00795 0.00537 0.00796 149 3PZ 0.00066 0.00104 0.00150 0.00104 0.00150 150 4XX 0.00292 0.00052 0.00096 0.00052 0.00096 151 4YY -0.00055 -0.00043 -0.00048 -0.00043 -0.00048 152 4ZZ -0.00352 0.00012 -0.00048 0.00012 -0.00048 153 4XY 0.00063 -0.00038 -0.00090 0.00038 0.00090 154 4XZ -0.00320 -0.00003 -0.00060 -0.00003 -0.00060 155 4YZ -0.00224 0.00021 0.00118 -0.00021 -0.00118 156 20 O 1S -0.00197 -0.00258 -0.00236 0.00093 0.00141 157 2S 0.00720 0.00478 0.00441 -0.00183 -0.00309 158 2PX -0.05717 -0.01275 -0.02354 -0.00017 0.00322 159 2PY -0.04583 -0.00189 -0.00791 0.00170 0.00048 160 2PZ 0.00701 0.00315 0.02458 0.00091 -0.00476 161 3S -0.00119 0.01924 0.01852 -0.00731 -0.00846 162 3PX -0.04128 -0.01151 -0.01922 0.00048 0.00270 163 3PY -0.02974 -0.00251 -0.00760 0.00153 0.00017 164 3PZ 0.00662 0.00139 0.01707 0.00141 -0.00447 165 4XX 0.00011 -0.00134 -0.00120 0.00042 0.00081 166 4YY 0.00223 -0.00040 0.00027 0.00010 0.00013 167 4ZZ -0.00076 -0.00038 -0.00064 0.00013 -0.00029 168 4XY 0.00028 0.00065 0.00086 0.00007 -0.00013 169 4XZ -0.00097 0.00033 0.00069 -0.00006 -0.00020 170 4YZ -0.00074 0.00017 -0.00077 0.00006 0.00020 171 21 O 1S 0.01379 0.00093 0.00141 -0.00258 -0.00236 172 2S -0.02820 -0.00183 -0.00309 0.00478 0.00441 173 2PX 0.00388 -0.00017 0.00322 -0.01275 -0.02355 174 2PY 0.02782 -0.00170 -0.00048 0.00189 0.00792 175 2PZ 0.09369 0.00091 -0.00475 0.00315 0.02459 176 3S -0.05496 -0.00731 -0.00845 0.01925 0.01852 177 3PX -0.01335 0.00048 0.00270 -0.01151 -0.01923 178 3PY 0.01586 -0.00153 -0.00017 0.00251 0.00760 179 3PZ 0.06765 0.00141 -0.00447 0.00139 0.01707 180 4XX 0.00065 0.00042 0.00081 -0.00134 -0.00120 181 4YY 0.00208 0.00010 0.00013 -0.00040 0.00027 182 4ZZ 0.00237 0.00013 -0.00029 -0.00038 -0.00064 183 4XY 0.00282 -0.00007 0.00013 -0.00065 -0.00086 184 4XZ 0.00108 -0.00006 -0.00020 0.00033 0.00069 185 4YZ 0.00477 -0.00006 -0.00020 -0.00017 0.00077 186 22 H 1S 0.01186 0.00165 0.00413 0.00165 0.00413 187 2S 0.02650 0.00327 0.00566 0.00327 0.00566 188 23 H 1S -0.02133 0.00037 -0.00304 0.00037 -0.00304 189 2S -0.03376 0.00003 -0.00685 0.00003 -0.00685 141 142 143 144 145 141 19 C 1S 2.04988 142 2S -0.06565 0.34507 143 2PX -0.01935 0.03140 0.38993 144 2PY 0.00000 0.00000 0.00000 0.29478 145 2PZ -0.00692 0.01464 -0.02505 0.00001 0.46071 146 3S -0.14933 0.26010 0.06912 0.00000 0.01024 147 3PX -0.01725 0.03492 0.12990 0.00000 0.00344 148 3PY 0.00000 0.00000 0.00000 0.07132 0.00000 149 3PZ -0.00163 0.00466 -0.00311 0.00000 0.16103 150 4XX -0.01697 -0.00181 0.00431 0.00000 -0.01505 151 4YY -0.01319 -0.01006 -0.02120 0.00000 -0.00792 152 4ZZ -0.01826 0.00097 0.01463 0.00000 0.02224 153 4XY 0.00000 0.00000 0.00000 -0.02764 0.00000 154 4XZ 0.00017 0.00018 -0.01751 0.00000 0.01527 155 4YZ 0.00000 0.00000 0.00000 -0.01019 0.00000 156 20 O 1S 0.00368 -0.00203 0.02027 -0.02801 0.00807 157 2S -0.00672 0.00297 -0.04948 0.06706 -0.01882 158 2PX -0.03469 0.07270 -0.09686 0.17470 -0.03597 159 2PY 0.05992 -0.13211 0.18916 -0.22062 0.06968 160 2PZ -0.01056 0.01809 -0.03502 0.06343 -0.01039 161 3S 0.01957 -0.05250 -0.03486 0.03409 -0.01700 162 3PX -0.01125 0.02665 -0.05638 0.07986 -0.00578 163 3PY 0.03577 -0.07755 0.11133 -0.13355 0.03808 164 3PZ -0.00085 -0.00022 -0.00521 0.02265 -0.02127 165 4XX -0.00075 0.00110 0.00914 -0.00066 -0.00076 166 4YY -0.00707 0.01324 -0.01503 0.01036 -0.00495 167 4ZZ 0.00146 -0.00268 0.00327 -0.00276 0.00639 168 4XY 0.00478 -0.00902 0.00117 -0.00632 0.00327 169 4XZ -0.00072 0.00063 0.00111 -0.00043 0.00698 170 4YZ 0.00109 -0.00218 0.00149 0.00046 -0.00678 171 21 O 1S 0.00368 -0.00203 0.02027 0.02801 0.00807 172 2S -0.00672 0.00297 -0.04948 -0.06706 -0.01881 173 2PX -0.03470 0.07270 -0.09686 -0.17470 -0.03595 174 2PY -0.05992 0.13211 -0.18916 -0.22062 -0.06967 175 2PZ -0.01056 0.01809 -0.03501 -0.06342 -0.01038 176 3S 0.01957 -0.05250 -0.03485 -0.03409 -0.01700 177 3PX -0.01125 0.02665 -0.05638 -0.07986 -0.00578 178 3PY -0.03577 0.07755 -0.11134 -0.13355 -0.03807 179 3PZ -0.00085 -0.00022 -0.00520 -0.02264 -0.02126 180 4XX -0.00075 0.00110 0.00914 0.00066 -0.00076 181 4YY -0.00707 0.01324 -0.01503 -0.01036 -0.00495 182 4ZZ 0.00146 -0.00268 0.00327 0.00276 0.00639 183 4XY -0.00478 0.00902 -0.00117 -0.00632 -0.00327 184 4XZ -0.00072 0.00063 0.00111 0.00043 0.00698 185 4YZ -0.00109 0.00218 -0.00149 0.00046 0.00678 186 22 H 1S -0.05869 0.11885 0.21469 -0.00001 -0.17352 187 2S -0.00827 0.02349 0.17723 -0.00001 -0.16445 188 23 H 1S -0.06049 0.12724 0.04988 0.00001 0.27570 189 2S -0.01309 0.03866 0.02091 0.00001 0.22750 146 147 148 149 150 146 3S 0.23162 147 3PX 0.03445 0.05548 148 3PY 0.00000 0.00000 0.02776 149 3PZ -0.00044 -0.00132 0.00000 0.06559 150 4XX 0.00000 -0.00077 0.00000 -0.00237 0.00243 151 4YY -0.01252 -0.00632 0.00000 -0.00359 -0.00114 152 4ZZ 0.00474 0.00611 0.00000 0.00601 -0.00063 153 4XY 0.00000 0.00000 -0.00411 0.00000 0.00000 154 4XZ -0.00242 -0.00338 0.00000 0.00255 -0.00114 155 4YZ 0.00000 0.00000 -0.00226 0.00000 0.00000 156 20 O 1S 0.02965 -0.00241 -0.00259 -0.00277 0.00099 157 2S -0.07504 0.00617 0.00242 0.00519 -0.00186 158 2PX 0.04356 -0.01033 0.07792 -0.04616 -0.02081 159 2PY -0.09851 0.06249 -0.01595 0.02576 -0.00948 160 2PZ 0.00492 -0.04482 0.01984 0.04518 0.01054 161 3S -0.13434 0.01247 -0.00764 0.01191 -0.00485 162 3PX 0.01208 -0.00013 0.04103 -0.02741 -0.01459 163 3PY -0.05908 0.03572 -0.00586 0.01362 -0.00613 164 3PZ -0.00684 -0.02735 0.00587 0.02749 0.00906 165 4XX 0.00253 0.00327 0.00023 0.00008 0.00018 166 4YY 0.00995 -0.00460 0.00088 -0.00199 0.00064 167 4ZZ -0.00061 0.00084 -0.00006 0.00090 -0.00056 168 4XY -0.00667 -0.00074 -0.00320 0.00251 0.00093 169 4XZ -0.00039 0.00116 -0.00090 0.00266 -0.00004 170 4YZ -0.00167 0.00140 -0.00068 -0.00418 0.00001 171 21 O 1S 0.02965 -0.00241 0.00259 -0.00277 0.00099 172 2S -0.07504 0.00617 -0.00242 0.00519 -0.00186 173 2PX 0.04356 -0.01033 -0.07792 -0.04616 -0.02081 174 2PY 0.09851 -0.06250 -0.01595 -0.02575 0.00948 175 2PZ 0.00492 -0.04482 -0.01983 0.04518 0.01054 176 3S -0.13434 0.01247 0.00764 0.01192 -0.00485 177 3PX 0.01208 -0.00013 -0.04104 -0.02741 -0.01459 178 3PY 0.05908 -0.03572 -0.00586 -0.01362 0.00613 179 3PZ -0.00684 -0.02735 -0.00587 0.02749 0.00906 180 4XX 0.00253 0.00327 -0.00023 0.00008 0.00018 181 4YY 0.00995 -0.00460 -0.00088 -0.00199 0.00064 182 4ZZ -0.00061 0.00084 0.00006 0.00090 -0.00056 183 4XY 0.00667 0.00074 -0.00320 -0.00251 -0.00093 184 4XZ -0.00039 0.00116 0.00090 0.00266 -0.00004 185 4YZ 0.00167 -0.00140 -0.00068 0.00418 -0.00001 186 22 H 1S 0.11411 0.06669 0.00000 -0.04678 0.01189 187 2S 0.03153 0.03660 0.00000 -0.02963 0.01582 188 23 H 1S 0.10522 0.03671 0.00000 0.08872 -0.01010 189 2S 0.03140 0.02454 0.00000 0.06330 -0.01137 151 152 153 154 155 151 4YY 0.00355 152 4ZZ -0.00161 0.00259 153 4XY 0.00000 0.00000 0.00351 154 4XZ 0.00048 0.00084 0.00000 0.00234 155 4YZ 0.00000 0.00000 0.00055 0.00000 0.00183 156 20 O 1S -0.00619 0.00363 0.00596 -0.00064 0.00162 157 2S 0.01488 -0.00781 -0.01406 0.00193 -0.00409 158 2PX 0.02163 -0.00450 -0.00416 0.00781 -0.01290 159 2PY 0.00439 0.00732 0.02790 -0.00848 0.00888 160 2PZ 0.00455 -0.01651 -0.01233 -0.01794 0.02081 161 3S 0.02278 -0.01117 -0.01300 -0.00159 -0.00067 162 3PX 0.01356 -0.00074 0.00047 0.00694 -0.00861 163 3PY 0.00339 0.00408 0.01782 -0.00507 0.00512 164 3PZ 0.00147 -0.01071 -0.00718 -0.01303 0.01492 165 4XX -0.00055 0.00023 0.00004 -0.00057 0.00022 166 4YY -0.00033 -0.00056 -0.00123 0.00071 -0.00036 167 4ZZ -0.00034 0.00092 0.00065 0.00050 -0.00038 168 4XY -0.00082 0.00020 0.00007 -0.00009 0.00046 169 4XZ -0.00034 0.00049 -0.00026 0.00035 0.00001 170 4YZ -0.00022 0.00038 0.00008 0.00059 -0.00096 171 21 O 1S -0.00619 0.00363 -0.00596 -0.00064 -0.00162 172 2S 0.01488 -0.00781 0.01406 0.00193 0.00409 173 2PX 0.02163 -0.00450 0.00416 0.00781 0.01289 174 2PY -0.00439 -0.00733 0.02790 0.00848 0.00888 175 2PZ 0.00455 -0.01651 0.01233 -0.01794 -0.02081 176 3S 0.02277 -0.01117 0.01300 -0.00159 0.00067 177 3PX 0.01356 -0.00074 -0.00047 0.00694 0.00861 178 3PY -0.00339 -0.00409 0.01782 0.00506 0.00511 179 3PZ 0.00147 -0.01071 0.00718 -0.01303 -0.01492 180 4XX -0.00055 0.00023 -0.00004 -0.00057 -0.00022 181 4YY -0.00033 -0.00056 0.00123 0.00071 0.00036 182 4ZZ -0.00034 0.00092 -0.00065 0.00050 0.00038 183 4XY 0.00083 -0.00020 0.00007 0.00009 0.00046 184 4XZ -0.00034 0.00049 0.00026 0.00035 -0.00001 185 4YZ 0.00022 -0.00038 0.00008 -0.00059 -0.00096 186 22 H 1S -0.01320 -0.00199 0.00000 -0.01732 0.00000 187 2S -0.01024 -0.00600 0.00000 -0.01983 0.00000 188 23 H 1S -0.01175 0.01846 0.00000 0.00997 0.00000 189 2S -0.00629 0.01678 0.00000 0.01244 0.00000 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.17780 0.50274 158 2PX -0.00636 0.01603 0.61894 159 2PY -0.03934 0.07420 0.05182 0.66749 160 2PZ -0.01473 0.02194 -0.12923 0.00026 0.74388 161 3S -0.24634 0.59439 0.01671 0.21225 0.11207 162 3PX -0.00455 0.01075 0.37212 0.06147 -0.14989 163 3PY -0.02576 0.04951 0.05982 0.42594 0.00056 164 3PZ -0.01066 0.01633 -0.13511 0.00844 0.49383 165 4XX -0.01619 -0.00080 -0.00625 0.00495 0.00255 166 4YY -0.01262 -0.00841 -0.00035 -0.04102 0.00096 167 4ZZ -0.01277 -0.00781 0.00492 0.00627 -0.01860 168 4XY 0.00166 -0.00377 -0.02715 -0.00461 0.00501 169 4XZ -0.00340 0.00727 -0.00842 -0.00122 -0.00375 170 4YZ 0.00109 -0.00217 0.00342 -0.00831 -0.02954 171 21 O 1S 0.00077 -0.00160 -0.00910 -0.01112 -0.00310 172 2S -0.00160 0.00453 0.01812 0.02882 0.00330 173 2PX -0.00910 0.01812 0.00971 -0.00655 -0.01634 174 2PY 0.01112 -0.02882 0.00655 0.13503 -0.00427 175 2PZ -0.00310 0.00331 -0.01634 0.00426 -0.01311 176 3S -0.01102 0.02308 0.07517 0.06162 0.01891 177 3PX -0.01177 0.02562 0.02097 -0.00494 -0.01554 178 3PY 0.00498 -0.01320 0.01229 0.10394 -0.00625 179 3PZ -0.00397 0.00694 -0.00998 0.00409 -0.01049 180 4XX 0.00000 0.00009 -0.00255 0.00359 -0.00261 181 4YY 0.00031 -0.00108 0.00115 -0.00255 -0.00063 182 4ZZ -0.00004 0.00051 -0.00203 0.00080 -0.00135 183 4XY -0.00099 0.00234 0.00158 -0.00246 -0.00155 184 4XZ 0.00039 -0.00093 0.00036 0.00261 -0.00268 185 4YZ -0.00056 0.00137 -0.00055 -0.00314 -0.00084 186 22 H 1S 0.00801 -0.02061 -0.06404 0.01288 0.05214 187 2S 0.00100 -0.00591 -0.12384 0.03428 0.13123 188 23 H 1S 0.01123 -0.02517 0.00186 0.01429 -0.06398 189 2S 0.00725 -0.01491 0.02332 0.03433 -0.11728 161 162 163 164 165 161 3S 0.76067 162 3PX 0.01070 0.23558 163 3PY 0.13519 0.05351 0.27449 164 3PZ 0.07651 -0.12928 0.00437 0.33561 165 4XX -0.00067 -0.00335 0.00251 0.00185 0.00074 166 4YY -0.01783 -0.00225 -0.02579 -0.00022 -0.00028 167 4ZZ -0.01079 0.00471 0.00415 -0.01187 0.00002 168 4XY -0.00352 -0.01606 -0.00408 0.00536 0.00009 169 4XZ 0.00701 -0.00438 -0.00132 -0.00179 0.00011 170 4YZ -0.00676 0.00422 -0.00516 -0.01899 -0.00027 171 21 O 1S -0.01102 -0.01177 -0.00498 -0.00397 0.00000 172 2S 0.02308 0.02562 0.01320 0.00693 0.00009 173 2PX 0.07517 0.02097 -0.01229 -0.00998 -0.00255 174 2PY -0.06162 0.00494 0.10394 -0.00410 -0.00359 175 2PZ 0.01892 -0.01554 0.00625 -0.01049 -0.00261 176 3S 0.06983 0.06312 0.03226 0.01408 0.00030 177 3PX 0.06312 0.02448 -0.00922 -0.01258 -0.00108 178 3PY -0.03226 0.00922 0.07743 -0.00647 -0.00177 179 3PZ 0.01409 -0.01258 0.00647 -0.00571 -0.00182 180 4XX 0.00030 -0.00108 0.00177 -0.00182 0.00036 181 4YY -0.00505 0.00019 -0.00042 -0.00089 -0.00033 182 4ZZ 0.00033 -0.00127 0.00037 -0.00048 0.00001 183 4XY 0.00364 0.00128 -0.00200 -0.00105 0.00004 184 4XZ -0.00163 0.00074 0.00161 -0.00200 0.00003 185 4YZ 0.00165 -0.00027 -0.00232 -0.00130 0.00004 186 22 H 1S -0.03252 -0.05656 0.00786 0.04854 0.00535 187 2S 0.00353 -0.09829 0.02123 0.10792 0.00406 188 23 H 1S -0.05213 0.01063 0.00658 -0.05255 0.00087 189 2S -0.03215 0.03141 0.02008 -0.08476 -0.00049 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00029 0.00115 168 4XY 0.00013 -0.00025 0.00154 169 4XZ -0.00005 0.00011 0.00035 0.00055 170 4YZ 0.00043 0.00061 0.00006 0.00011 0.00156 171 21 O 1S 0.00031 -0.00004 0.00099 0.00039 0.00056 172 2S -0.00108 0.00051 -0.00234 -0.00093 -0.00137 173 2PX 0.00115 -0.00203 -0.00158 0.00036 0.00055 174 2PY 0.00255 -0.00080 -0.00246 -0.00261 -0.00314 175 2PZ -0.00063 -0.00135 0.00155 -0.00268 0.00084 176 3S -0.00505 0.00033 -0.00364 -0.00163 -0.00165 177 3PX 0.00019 -0.00127 -0.00128 0.00074 0.00027 178 3PY 0.00042 -0.00037 -0.00200 -0.00161 -0.00232 179 3PZ -0.00089 -0.00048 0.00105 -0.00200 0.00130 180 4XX -0.00033 0.00001 -0.00004 0.00003 -0.00004 181 4YY 0.00088 -0.00023 -0.00016 -0.00012 -0.00005 182 4ZZ -0.00023 0.00030 0.00004 0.00017 0.00001 183 4XY 0.00016 -0.00004 -0.00043 0.00001 -0.00006 184 4XZ -0.00012 0.00017 -0.00001 0.00010 -0.00001 185 4YZ 0.00005 -0.00001 -0.00006 0.00001 -0.00017 186 22 H 1S -0.00056 -0.00300 -0.00115 -0.00170 0.00049 187 2S -0.00325 -0.00390 0.00318 -0.00187 -0.00198 188 23 H 1S 0.00015 0.00490 -0.00128 0.00491 -0.00201 189 2S -0.00212 0.00625 -0.00065 0.00411 0.00132 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.17780 0.50274 173 2PX -0.00636 0.01603 0.61894 174 2PY 0.03934 -0.07420 -0.05183 0.66749 175 2PZ -0.01473 0.02194 -0.12923 -0.00025 0.74388 176 3S -0.24634 0.59440 0.01670 -0.21224 0.11208 177 3PX -0.00455 0.01075 0.37212 -0.06148 -0.14989 178 3PY 0.02576 -0.04951 -0.05983 0.42594 -0.00055 179 3PZ -0.01066 0.01633 -0.13511 -0.00844 0.49384 180 4XX -0.01619 -0.00080 -0.00625 -0.00495 0.00255 181 4YY -0.01262 -0.00841 -0.00035 0.04101 0.00096 182 4ZZ -0.01277 -0.00781 0.00492 -0.00627 -0.01860 183 4XY -0.00166 0.00377 0.02715 -0.00461 -0.00501 184 4XZ -0.00340 0.00727 -0.00843 0.00122 -0.00375 185 4YZ -0.00109 0.00217 -0.00342 -0.00832 0.02954 186 22 H 1S 0.00801 -0.02061 -0.06404 -0.01287 0.05214 187 2S 0.00100 -0.00591 -0.12384 -0.03427 0.13123 188 23 H 1S 0.01123 -0.02517 0.00186 -0.01430 -0.06398 189 2S 0.00725 -0.01491 0.02332 -0.03434 -0.11728 176 177 178 179 180 176 3S 0.76068 177 3PX 0.01070 0.23558 178 3PY -0.13519 -0.05351 0.27449 179 3PZ 0.07651 -0.12928 -0.00436 0.33562 180 4XX -0.00067 -0.00335 -0.00251 0.00185 0.00074 181 4YY -0.01783 -0.00225 0.02579 -0.00022 -0.00028 182 4ZZ -0.01079 0.00471 -0.00415 -0.01187 0.00002 183 4XY 0.00352 0.01606 -0.00408 -0.00536 -0.00009 184 4XZ 0.00701 -0.00438 0.00132 -0.00179 0.00011 185 4YZ 0.00676 -0.00422 -0.00516 0.01899 0.00027 186 22 H 1S -0.03252 -0.05656 -0.00786 0.04854 0.00535 187 2S 0.00353 -0.09829 -0.02122 0.10792 0.00406 188 23 H 1S -0.05213 0.01063 -0.00658 -0.05255 0.00087 189 2S -0.03215 0.03141 -0.02009 -0.08476 -0.00049 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00029 0.00115 183 4XY -0.00013 0.00025 0.00154 184 4XZ -0.00005 0.00011 -0.00035 0.00055 185 4YZ -0.00043 -0.00061 0.00006 -0.00011 0.00156 186 22 H 1S -0.00056 -0.00300 0.00115 -0.00170 -0.00049 187 2S -0.00325 -0.00390 -0.00318 -0.00187 0.00198 188 23 H 1S 0.00015 0.00490 0.00128 0.00491 0.00201 189 2S -0.00212 0.00625 0.00065 0.00411 -0.00132 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.19016 0.21155 188 23 H 1S -0.04284 -0.08780 0.22384 189 2S -0.07926 -0.11045 0.16996 0.15549 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05493 2 2S -0.01338 0.32600 3 2PX 0.00000 0.00000 0.34896 4 2PY 0.00000 0.00000 0.00000 0.41139 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 6 3S -0.03626 0.23449 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 0.07561 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09433 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 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 17 2S -0.00020 0.00515 0.00949 0.00422 0.01170 18 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 19 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 20 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 21 3S 0.00028 0.00640 0.00841 0.01039 0.01788 22 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 23 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 24 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 25 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 26 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 27 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 28 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 29 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 30 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 33 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 34 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 35 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 36 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 37 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 38 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 39 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 52 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 53 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 63 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 64 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 65 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 66 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 67 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 68 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 69 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 76 6 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 77 2S -0.00060 0.01175 0.00159 0.00980 0.03226 78 2PX -0.00008 0.00109 0.01557 -0.00035 0.01190 79 2PY -0.00064 0.00958 0.00035 -0.00036 0.02710 80 2PZ -0.00230 0.03309 0.00939 0.02654 0.03731 81 3S 0.00057 0.00549 0.00073 0.01080 0.01332 82 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 83 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 84 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 85 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 86 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 87 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 88 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 89 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 90 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 91 7 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 92 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 93 8 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 94 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00006 0.00021 0.00010 0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00000 0.00006 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 101 12 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 102 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 105 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 106 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 107 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 108 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 109 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 110 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 111 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 112 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 113 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 115 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 116 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 117 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 124 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 125 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 126 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 134 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00001 0.00005 0.00004 0.00005 137 17 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 138 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00000 0.00015 0.00016 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 162 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 163 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 164 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00000 6 7 8 9 10 6 3S 0.29353 7 3PX 0.00000 0.13458 8 3PY 0.00000 0.00000 0.05435 9 3PZ 0.00000 0.00000 0.00000 0.08689 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 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 17 2S 0.00398 0.00415 0.00297 0.00604 0.00042 18 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 19 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 20 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 21 3S -0.00481 -0.00513 0.00621 0.01216 0.00131 22 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 23 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 24 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 25 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 26 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 27 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 28 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 29 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 30 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 32 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 33 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 34 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 35 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 36 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 37 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 38 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 39 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 40 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 41 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 42 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 43 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 44 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 45 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 46 4 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 47 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 48 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 49 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 51 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 52 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 53 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 62 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 63 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 64 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 65 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 66 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 67 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 68 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 69 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 70 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 71 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 72 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 73 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 74 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 75 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 76 6 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 77 2S 0.01369 -0.00012 0.00768 0.01812 -0.00053 78 2PX 0.00012 0.02857 -0.00075 0.00651 0.00006 79 2PY 0.00627 -0.00001 -0.00083 0.01220 -0.00020 80 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 81 3S -0.01157 0.00067 0.00480 0.00209 -0.00040 82 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 83 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 84 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 85 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 86 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 87 4ZZ 0.00204 0.00052 0.00077 -0.00084 0.00001 88 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 89 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 90 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 91 7 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 92 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 93 8 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 94 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 95 9 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 96 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 97 10 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 98 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 99 11 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 100 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 101 12 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 102 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 103 13 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 104 2S -0.00009 0.00035 0.00032 0.00091 0.00002 105 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 106 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 107 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 108 3S 0.00281 0.00466 0.00185 0.00257 0.00019 109 3PX -0.00116 0.00920 0.00120 0.00994 0.00050 110 3PY -0.00008 0.00427 -0.00005 0.00215 0.00013 111 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 112 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 113 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 114 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 115 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 116 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 117 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 119 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 120 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 121 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 122 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 123 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 124 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 125 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 126 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 127 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 128 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 130 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 131 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 132 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 133 15 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 134 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 135 16 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 136 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 137 17 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 138 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 139 18 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 140 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00019 0.00001 0.00001 0.00000 147 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 148 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 158 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 159 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 160 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 161 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 162 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 163 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 164 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 165 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 166 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 167 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 173 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 177 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 178 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 179 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 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 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 17 2S -0.00028 0.00022 0.00037 0.00108 0.00043 18 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 19 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 20 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 21 3S -0.00156 0.00064 0.00018 0.00073 0.00027 22 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 23 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 24 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 25 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 26 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 27 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 30 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 37 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 38 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 39 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 53 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 63 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 64 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 65 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 67 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 68 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 69 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 77 2S -0.00045 0.00189 0.00009 0.00017 0.00141 78 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 79 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 80 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 81 3S -0.00145 0.00253 0.00003 0.00004 0.00037 82 3PX -0.00002 0.00049 0.00021 0.00103 0.00002 83 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 84 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 85 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 86 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 87 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 88 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 89 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 90 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 91 7 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 92 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 93 8 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 94 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00001 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 102 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00003 0.00000 105 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 106 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 107 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 108 3S -0.00014 0.00001 0.00002 0.00013 0.00000 109 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 110 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 111 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00002 0.00000 0.00000 0.00001 0.00001 124 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 125 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 126 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 134 2S -0.00001 0.00011 0.00000 0.00006 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 138 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05093 17 2S -0.01173 0.30675 18 2PX 0.00000 0.00000 0.39946 19 2PY 0.00000 0.00000 0.00000 0.38112 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 21 3S -0.03468 0.23023 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 25 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 26 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 27 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00013 0.00000 -0.00105 0.00000 32 2S -0.00013 0.00357 0.00000 0.02296 0.00000 33 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 34 2PY -0.00105 0.02296 0.00000 0.07743 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00027 36 3S 0.00033 0.00284 0.00000 0.02725 0.00000 37 3PX 0.00000 0.00000 -0.00174 0.00000 0.00000 38 3PY -0.00140 0.02012 0.00000 0.03429 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 40 4XX 0.00000 -0.00023 0.00000 -0.00059 0.00000 41 4YY -0.00011 0.00253 0.00000 0.00253 0.00000 42 4ZZ 0.00000 -0.00022 0.00000 -0.00062 0.00000 43 4XY 0.00000 0.00000 0.00109 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00002 -0.00011 -0.00002 48 2PX 0.00000 -0.00002 -0.00001 -0.00011 -0.00002 49 2PY 0.00000 -0.00008 -0.00002 -0.00027 -0.00003 50 2PZ 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 51 3S 0.00000 -0.00029 0.00030 -0.00115 -0.00023 52 3PX 0.00000 -0.00019 0.00004 -0.00077 -0.00017 53 3PY 0.00004 -0.00092 0.00112 -0.00110 0.00066 54 3PZ 0.00003 -0.00047 -0.00065 -0.00094 0.00002 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00005 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 64 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 3S 0.00002 -0.00038 -0.00067 -0.00021 -0.00082 67 3PX 0.00001 -0.00025 -0.00013 0.00023 -0.00037 68 3PY 0.00001 -0.00015 -0.00021 0.00009 -0.00079 69 3PZ 0.00001 -0.00013 -0.00049 -0.00050 -0.00015 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00018 78 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00015 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00014 -0.00026 0.00000 -0.00039 81 3S 0.00002 -0.00047 0.00037 -0.00002 -0.00145 82 3PX 0.00006 -0.00094 0.00033 0.00002 -0.00148 83 3PY 0.00000 -0.00004 -0.00004 0.00017 -0.00017 84 3PZ 0.00005 -0.00079 0.00003 -0.00003 -0.00112 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00004 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00002 0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00015 -0.00028 -0.00011 92 2S 0.00017 -0.00247 -0.00265 -0.00439 -0.00188 93 8 H 1S -0.00167 0.02754 0.08143 0.00962 0.00595 94 2S -0.00062 0.01033 0.05295 0.00575 0.00401 95 9 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00001 96 2S 0.00014 -0.00231 -0.00158 -0.00474 -0.00023 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00002 0.00028 0.00002 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 0.00000 0.00008 0.00013 0.00001 0.00027 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 105 2PX 0.00000 -0.00003 -0.00009 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00039 -0.00103 0.00001 -0.00005 109 3PX 0.00004 -0.00054 -0.00093 -0.00001 -0.00001 110 3PY 0.00000 -0.00001 -0.00007 -0.00005 0.00000 111 3PZ 0.00000 -0.00004 -0.00012 0.00000 -0.00009 112 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00006 -0.00015 -0.00004 0.00001 124 3PX 0.00001 -0.00045 -0.00059 -0.00004 0.00003 125 3PY 0.00000 0.00004 -0.00006 -0.00001 0.00000 126 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 134 2S 0.00000 -0.00012 0.00003 0.00002 0.00017 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00002 0.00000 -0.00001 -0.00002 137 17 H 1S -0.00165 0.02726 0.00377 0.01179 0.08206 138 2S -0.00051 0.00973 0.00277 0.00736 0.05512 139 18 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 140 2S 0.00010 -0.00181 -0.00019 -0.00489 -0.00166 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.31661 22 3PX 0.00000 0.08894 23 3PY 0.00000 0.00000 0.08740 24 3PZ 0.00000 0.00000 0.00000 0.08364 25 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 26 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00033 0.00000 -0.00140 0.00000 0.00000 32 2S 0.00284 0.00000 0.02012 0.00000 -0.00023 33 2PX 0.00000 -0.00174 0.00000 0.00000 0.00000 34 2PY 0.02725 0.00000 0.03429 0.00000 -0.00059 35 2PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 36 3S -0.01130 0.00000 0.01588 0.00000 -0.00138 37 3PX 0.00000 -0.00450 0.00000 0.00000 0.00000 38 3PY 0.01588 0.00000 0.01485 0.00000 -0.00137 39 3PZ 0.00000 0.00000 0.00000 -0.00302 0.00000 40 4XX -0.00138 0.00000 -0.00137 0.00000 0.00000 41 4YY 0.00379 0.00000 0.00190 0.00000 -0.00001 42 4ZZ -0.00065 0.00000 -0.00137 0.00000 0.00000 43 4XY 0.00000 0.00077 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00071 0.00000 46 4 C 1S -0.00001 0.00000 0.00009 0.00000 0.00000 47 2S -0.00053 -0.00025 -0.00230 -0.00033 0.00000 48 2PX 0.00050 0.00003 -0.00058 0.00000 0.00000 49 2PY -0.00351 -0.00004 -0.00465 -0.00042 0.00000 50 2PZ -0.00080 -0.00033 -0.00096 0.00003 0.00000 51 3S -0.00131 0.00110 -0.00452 -0.00082 -0.00002 52 3PX 0.00307 0.00056 -0.00001 -0.00001 0.00010 53 3PY -0.00621 0.00211 -0.00397 0.00054 0.00000 54 3PZ -0.00390 -0.00137 -0.00237 0.00059 -0.00002 55 4XX -0.00008 0.00000 -0.00013 -0.00002 0.00000 56 4YY 0.00027 -0.00001 0.00057 0.00002 0.00000 57 4ZZ -0.00006 -0.00001 -0.00012 0.00001 0.00000 58 4XY 0.00004 0.00000 0.00010 0.00001 0.00000 59 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 60 4YZ 0.00003 0.00001 0.00008 0.00000 0.00000 61 5 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 62 2S -0.00042 -0.00016 -0.00023 -0.00023 0.00000 63 2PX -0.00012 -0.00001 0.00041 0.00000 0.00000 64 2PY -0.00033 -0.00039 0.00008 -0.00044 0.00000 65 2PZ -0.00038 0.00004 -0.00088 -0.00001 0.00000 66 3S -0.00472 -0.00270 -0.00122 -0.00310 -0.00001 67 3PX -0.00083 0.00002 0.00171 -0.00033 0.00002 68 3PY -0.00209 -0.00093 -0.00003 -0.00223 -0.00005 69 3PZ -0.00150 -0.00135 -0.00233 -0.00045 -0.00002 70 4XX 0.00002 0.00000 0.00000 0.00002 0.00000 71 4YY 0.00003 -0.00001 0.00004 -0.00001 0.00000 72 4ZZ -0.00003 0.00002 -0.00006 -0.00001 0.00000 73 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00000 75 4YZ -0.00001 -0.00002 0.00000 -0.00002 0.00000 76 6 C 1S 0.00004 0.00004 0.00000 0.00012 0.00000 77 2S -0.00071 -0.00086 0.00003 -0.00201 0.00000 78 2PX -0.00205 0.00011 0.00004 -0.00037 -0.00001 79 2PY 0.00001 0.00003 0.00013 -0.00001 0.00000 80 2PZ -0.00159 -0.00298 0.00007 -0.00290 0.00001 81 3S 0.00196 0.00125 0.00007 -0.00137 -0.00003 82 3PX -0.00722 -0.00006 0.00010 -0.00113 -0.00023 83 3PY -0.00019 -0.00003 0.00107 -0.00025 -0.00001 84 3PZ 0.00182 -0.00127 0.00000 -0.00149 0.00016 85 4XX 0.00005 0.00003 0.00000 0.00014 0.00000 86 4YY -0.00012 -0.00008 0.00000 -0.00013 0.00000 87 4ZZ 0.00023 0.00023 0.00000 0.00024 0.00000 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 89 4XZ 0.00007 0.00004 0.00000 0.00016 0.00000 90 4YZ -0.00001 -0.00001 -0.00006 -0.00001 0.00000 91 7 H 1S -0.00433 -0.00193 -0.00115 -0.00145 0.00000 92 2S -0.01673 -0.00635 -0.00515 -0.00463 -0.00017 93 8 H 1S 0.03249 0.05357 0.00702 0.00302 0.00518 94 2S 0.00684 0.05341 0.00608 0.00314 0.00547 95 9 H 1S -0.00222 -0.00148 -0.00193 -0.00002 -0.00001 96 2S -0.00949 -0.00415 -0.00662 -0.00039 -0.00008 97 10 H 1S 0.00008 0.00000 0.00023 0.00000 0.00000 98 2S 0.00133 0.00008 0.00299 0.00013 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00001 -0.00003 -0.00001 -0.00009 0.00000 101 12 H 1S 0.00008 0.00010 0.00002 0.00012 0.00000 102 2S 0.00142 0.00127 0.00016 0.00196 0.00000 103 13 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 104 2S -0.00057 -0.00086 0.00001 -0.00002 0.00000 105 2PX -0.00076 -0.00005 0.00006 -0.00003 0.00002 106 2PY -0.00002 -0.00002 -0.00012 0.00000 0.00000 107 2PZ -0.00003 -0.00005 0.00000 -0.00015 0.00000 108 3S -0.00286 -0.00331 0.00010 -0.00013 0.00014 109 3PX -0.00326 0.00013 0.00014 -0.00007 0.00044 110 3PY -0.00007 -0.00011 -0.00044 0.00000 0.00001 111 3PZ -0.00021 -0.00021 0.00001 -0.00061 0.00003 112 4XX 0.00002 0.00011 0.00000 0.00001 0.00000 113 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00005 0.00000 0.00001 0.00001 0.00000 120 2PX -0.00069 -0.00016 0.00000 0.00003 0.00000 121 2PY 0.00006 -0.00001 -0.00002 0.00000 0.00000 122 2PZ -0.00003 0.00000 0.00001 -0.00005 0.00000 123 3S -0.00107 -0.00024 -0.00032 0.00008 0.00001 124 3PX -0.00499 -0.00061 0.00039 0.00016 0.00003 125 3PY 0.00095 -0.00019 -0.00007 -0.00002 0.00000 126 3PZ -0.00021 -0.00001 -0.00001 -0.00026 0.00000 127 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 128 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 130 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00035 -0.00019 -0.00006 -0.00020 0.00000 134 2S -0.00165 0.00045 0.00004 -0.00017 -0.00009 135 16 H 1S 0.00002 -0.00002 0.00000 -0.00001 0.00000 136 2S 0.00065 -0.00022 -0.00004 -0.00021 0.00001 137 17 H 1S 0.02945 0.00216 0.00757 0.05194 -0.00099 138 2S -0.00242 0.00260 0.00718 0.05288 -0.00306 139 18 H 1S -0.00129 -0.00003 -0.00262 -0.00133 0.00000 140 2S -0.00249 -0.00029 -0.00791 -0.00417 0.00024 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00003 0.00013 0.00001 0.00000 0.00000 162 3PX 0.00014 0.00000 0.00002 0.00006 0.00000 163 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 164 3PZ -0.00003 -0.00001 0.00000 0.00005 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00001 0.00000 0.00001 0.00000 0.00000 177 3PX 0.00007 0.00002 0.00002 0.00001 0.00000 178 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 179 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00123 27 4ZZ -0.00010 0.00156 28 4XY 0.00000 0.00000 0.00089 29 4XZ 0.00000 0.00000 0.00000 0.00065 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 31 3 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 32 2S 0.00253 -0.00022 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00109 0.00000 0.00000 34 2PY 0.00253 -0.00062 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00109 36 3S 0.00379 -0.00065 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00077 0.00000 0.00000 38 3PY 0.00190 -0.00137 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 40 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00003 -0.00002 0.00000 0.00000 0.00000 42 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00014 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 49 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 50 2PZ 0.00001 0.00000 0.00001 0.00000 0.00001 51 3S 0.00002 0.00001 0.00001 -0.00001 0.00004 52 3PX -0.00010 -0.00008 0.00000 0.00000 0.00005 53 3PY 0.00004 -0.00003 0.00000 0.00002 0.00002 54 3PZ 0.00003 0.00003 0.00006 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00003 0.00001 -0.00003 0.00000 67 3PX -0.00003 -0.00001 0.00001 0.00000 0.00000 68 3PY 0.00003 0.00002 0.00000 -0.00002 0.00002 69 3PZ -0.00001 0.00006 0.00002 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00002 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00004 0.00000 0.00003 0.00000 81 3S -0.00007 0.00018 0.00000 0.00002 0.00000 82 3PX 0.00001 0.00049 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00005 84 3PZ -0.00010 0.00005 0.00000 0.00008 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00002 92 2S 0.00064 -0.00018 0.00005 -0.00006 0.00005 93 8 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 94 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 95 9 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 96 2S -0.00005 0.00021 0.00029 0.00000 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 109 3PX -0.00009 -0.00011 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00005 0.00000 0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 138 2S -0.00121 0.00568 0.00002 0.00009 0.00044 139 18 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 140 2S -0.00015 -0.00007 0.00002 0.00000 0.00030 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05093 32 2S -0.01173 0.30675 33 2PX 0.00000 0.00000 0.39946 34 2PY 0.00000 0.00000 0.00000 0.38112 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 36 3S -0.03468 0.23023 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 40 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 41 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 42 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00020 -0.00064 -0.00019 -0.00062 47 2S -0.00020 0.00515 0.01324 0.00380 0.01221 48 2PX -0.00048 0.00949 0.00745 0.00741 0.01972 49 2PY -0.00024 0.00422 0.00782 -0.00061 0.00705 50 2PZ -0.00060 0.01170 0.02214 0.00603 0.00976 51 3S 0.00005 0.00399 0.01012 0.00280 0.01394 52 3PX -0.00012 0.00415 -0.00083 0.00414 0.00690 53 3PY -0.00021 0.00297 0.00089 -0.00148 0.00184 54 3PZ -0.00038 0.00604 0.01048 0.00316 -0.00057 55 4XX -0.00002 0.00042 -0.00061 0.00035 0.00093 56 4YY 0.00001 -0.00028 -0.00027 -0.00006 -0.00028 57 4ZZ -0.00001 0.00022 0.00060 0.00030 -0.00077 58 4XY -0.00002 0.00037 0.00020 0.00004 0.00058 59 4XZ -0.00007 0.00108 0.00032 0.00059 0.00036 60 4YZ -0.00003 0.00043 0.00066 0.00003 0.00028 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00018 63 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00015 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00014 -0.00026 0.00000 -0.00039 66 3S 0.00002 -0.00047 0.00037 -0.00002 -0.00145 67 3PX 0.00006 -0.00094 0.00033 0.00002 -0.00148 68 3PY 0.00000 -0.00004 -0.00004 0.00017 -0.00017 69 3PZ 0.00005 -0.00079 0.00003 -0.00003 -0.00112 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00002 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 78 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 79 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 3S 0.00002 -0.00038 -0.00067 -0.00021 -0.00082 82 3PX 0.00001 -0.00025 -0.00013 0.00023 -0.00037 83 3PY 0.00001 -0.00015 -0.00021 0.00009 -0.00079 84 3PZ 0.00001 -0.00013 -0.00049 -0.00050 -0.00015 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00002 0.00028 0.00002 93 8 H 1S 0.00000 -0.00013 -0.00014 -0.00033 -0.00001 94 2S 0.00014 -0.00231 -0.00158 -0.00474 -0.00023 95 9 H 1S -0.00167 0.02754 0.08143 0.00962 0.00595 96 2S -0.00062 0.01033 0.05295 0.00575 0.00400 97 10 H 1S 0.00000 -0.00012 -0.00015 -0.00028 -0.00011 98 2S 0.00017 -0.00247 -0.00265 -0.00439 -0.00188 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00013 0.00001 0.00027 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00006 -0.00015 -0.00004 0.00001 109 3PX 0.00001 -0.00045 -0.00059 -0.00004 0.00003 110 3PY 0.00000 0.00004 -0.00006 -0.00001 0.00000 111 3PZ 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 120 2PX 0.00000 -0.00003 -0.00009 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 -0.00039 -0.00103 0.00001 -0.00005 124 3PX 0.00004 -0.00054 -0.00093 -0.00001 -0.00001 125 3PY 0.00000 -0.00001 -0.00007 -0.00005 0.00000 126 3PZ 0.00000 -0.00004 -0.00012 0.00000 -0.00009 127 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00002 0.00000 -0.00001 -0.00002 135 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 136 2S 0.00000 -0.00012 0.00003 0.00002 0.00017 137 17 H 1S 0.00000 -0.00011 -0.00001 -0.00033 -0.00012 138 2S 0.00010 -0.00181 -0.00019 -0.00489 -0.00166 139 18 H 1S -0.00165 0.02726 0.00378 0.01178 0.08206 140 2S -0.00051 0.00973 0.00277 0.00736 0.05512 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.31662 37 3PX 0.00000 0.08894 38 3PY 0.00000 0.00000 0.08740 39 3PZ 0.00000 0.00000 0.00000 0.08364 40 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 41 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00028 -0.00067 -0.00022 -0.00061 -0.00001 47 2S 0.00640 0.01063 0.00175 0.01010 0.00020 48 2PX 0.00840 -0.00107 0.00521 0.01285 -0.00058 49 2PY 0.01039 0.00493 0.00043 0.00454 0.00027 50 2PZ 0.01788 0.01371 0.00356 -0.00081 0.00081 51 3S -0.00481 0.00531 0.00027 0.00943 0.00088 52 3PX -0.00513 -0.00501 0.00442 0.00661 -0.00132 53 3PY 0.00621 0.00062 -0.00069 0.00083 0.00038 54 3PZ 0.01216 0.00828 0.00153 -0.00343 0.00124 55 4XX 0.00131 -0.00060 0.00037 0.00097 0.00005 56 4YY -0.00156 -0.00062 -0.00036 -0.00059 -0.00002 57 4ZZ 0.00064 0.00079 0.00021 -0.00074 -0.00009 58 4XY 0.00018 0.00000 0.00009 0.00014 -0.00001 59 4XZ 0.00073 0.00000 0.00017 0.00000 0.00003 60 4YZ 0.00027 0.00019 0.00005 0.00000 -0.00001 61 5 C 1S 0.00004 0.00004 0.00000 0.00012 0.00000 62 2S -0.00071 -0.00086 0.00003 -0.00201 0.00000 63 2PX -0.00205 0.00011 0.00004 -0.00037 -0.00001 64 2PY 0.00001 0.00003 0.00013 -0.00001 0.00000 65 2PZ -0.00159 -0.00298 0.00007 -0.00290 0.00001 66 3S 0.00196 0.00125 0.00007 -0.00137 -0.00003 67 3PX -0.00722 -0.00006 0.00009 -0.00113 -0.00023 68 3PY -0.00019 -0.00003 0.00106 -0.00025 -0.00001 69 3PZ 0.00182 -0.00127 0.00000 -0.00149 0.00016 70 4XX 0.00005 0.00003 0.00000 0.00014 0.00000 71 4YY -0.00012 -0.00008 0.00000 -0.00013 0.00000 72 4ZZ 0.00023 0.00023 0.00000 0.00024 0.00000 73 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 74 4XZ 0.00007 0.00004 0.00000 0.00016 0.00000 75 4YZ -0.00001 -0.00001 -0.00006 -0.00001 0.00000 76 6 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 77 2S -0.00042 -0.00016 -0.00023 -0.00023 0.00000 78 2PX -0.00012 -0.00001 0.00041 0.00000 0.00000 79 2PY -0.00033 -0.00039 0.00008 -0.00044 0.00000 80 2PZ -0.00038 0.00004 -0.00088 -0.00001 0.00000 81 3S -0.00472 -0.00270 -0.00122 -0.00311 -0.00001 82 3PX -0.00083 0.00002 0.00171 -0.00033 0.00002 83 3PY -0.00209 -0.00093 -0.00003 -0.00223 -0.00005 84 3PZ -0.00150 -0.00135 -0.00233 -0.00045 -0.00002 85 4XX 0.00002 0.00000 0.00000 0.00002 0.00000 86 4YY 0.00003 -0.00001 0.00004 -0.00001 0.00000 87 4ZZ -0.00003 0.00002 -0.00006 -0.00001 0.00000 88 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00000 90 4YZ -0.00001 -0.00002 0.00000 -0.00002 0.00000 91 7 H 1S 0.00008 0.00000 0.00023 0.00000 0.00000 92 2S 0.00133 0.00008 0.00299 0.00013 0.00000 93 8 H 1S -0.00222 -0.00148 -0.00193 -0.00002 -0.00001 94 2S -0.00949 -0.00415 -0.00662 -0.00039 -0.00008 95 9 H 1S 0.03249 0.05357 0.00702 0.00302 0.00518 96 2S 0.00684 0.05341 0.00609 0.00313 0.00547 97 10 H 1S -0.00433 -0.00193 -0.00115 -0.00145 0.00000 98 2S -0.01673 -0.00635 -0.00515 -0.00463 -0.00017 99 11 H 1S 0.00008 0.00010 0.00002 0.00012 0.00000 100 2S 0.00142 0.00127 0.00016 0.00196 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 -0.00003 -0.00001 -0.00009 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00005 0.00000 0.00001 0.00001 0.00000 105 2PX -0.00069 -0.00016 0.00000 0.00003 0.00000 106 2PY 0.00006 -0.00001 -0.00002 0.00000 0.00000 107 2PZ -0.00003 0.00000 0.00001 -0.00005 0.00000 108 3S -0.00107 -0.00024 -0.00032 0.00008 0.00001 109 3PX -0.00499 -0.00061 0.00039 0.00016 0.00003 110 3PY 0.00095 -0.00019 -0.00007 -0.00002 0.00000 111 3PZ -0.00021 -0.00001 -0.00001 -0.00026 0.00000 112 4XX -0.00001 0.00002 0.00000 0.00000 0.00000 113 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 115 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00002 0.00005 0.00000 0.00000 0.00000 119 2S -0.00057 -0.00086 0.00001 -0.00002 0.00000 120 2PX -0.00076 -0.00005 0.00006 -0.00003 0.00002 121 2PY -0.00002 -0.00002 -0.00012 0.00000 0.00000 122 2PZ -0.00003 -0.00005 0.00000 -0.00015 0.00000 123 3S -0.00286 -0.00331 0.00010 -0.00013 0.00014 124 3PX -0.00326 0.00013 0.00014 -0.00007 0.00044 125 3PY -0.00007 -0.00011 -0.00044 0.00000 0.00001 126 3PZ -0.00021 -0.00021 0.00001 -0.00061 0.00003 127 4XX 0.00002 0.00011 0.00000 0.00001 0.00000 128 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 129 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00002 -0.00002 0.00000 -0.00001 0.00000 134 2S 0.00065 -0.00022 -0.00004 -0.00021 0.00001 135 16 H 1S -0.00035 -0.00019 -0.00006 -0.00020 0.00000 136 2S -0.00165 0.00045 0.00004 -0.00017 -0.00009 137 17 H 1S -0.00129 -0.00003 -0.00262 -0.00133 0.00000 138 2S -0.00249 -0.00029 -0.00791 -0.00417 0.00024 139 18 H 1S 0.02945 0.00216 0.00756 0.05194 -0.00099 140 2S -0.00242 0.00260 0.00717 0.05288 -0.00306 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 -0.00001 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 0.00001 0.00000 0.00000 162 3PX 0.00007 0.00002 0.00002 0.00001 0.00000 163 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 164 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00003 0.00013 0.00001 0.00000 0.00000 177 3PX 0.00014 0.00000 0.00002 0.00006 0.00000 178 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 179 3PZ -0.00003 -0.00001 0.00000 0.00005 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00123 42 4ZZ -0.00010 0.00156 43 4XY 0.00000 0.00000 0.00089 44 4XZ 0.00000 0.00000 0.00000 0.00065 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 46 4 C 1S 0.00000 -0.00001 -0.00003 -0.00007 -0.00003 47 2S -0.00018 0.00030 0.00045 0.00120 0.00043 48 2PX -0.00015 0.00102 0.00019 0.00038 0.00066 49 2PY -0.00006 0.00026 0.00003 0.00065 0.00003 50 2PZ -0.00016 -0.00066 0.00068 0.00044 0.00025 51 3S -0.00033 -0.00007 0.00016 0.00057 0.00022 52 3PX 0.00012 0.00173 0.00000 0.00000 0.00015 53 3PY -0.00035 0.00001 0.00014 0.00006 0.00011 54 3PZ -0.00033 -0.00087 0.00018 0.00000 0.00000 55 4XX -0.00003 -0.00010 -0.00003 -0.00003 0.00001 56 4YY 0.00002 -0.00004 0.00000 -0.00002 0.00000 57 4ZZ -0.00003 0.00005 0.00000 -0.00002 -0.00003 58 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 59 4XZ -0.00004 -0.00001 0.00000 0.00002 0.00000 60 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00003 0.00000 66 3S -0.00007 0.00018 0.00000 0.00002 0.00000 67 3PX 0.00001 0.00049 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00005 69 3PZ -0.00010 0.00005 0.00000 0.00008 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00003 0.00001 -0.00003 0.00000 82 3PX -0.00003 -0.00001 0.00000 0.00000 0.00000 83 3PY 0.00003 0.00002 0.00000 -0.00002 0.00002 84 3PZ -0.00001 0.00006 0.00002 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 94 2S -0.00005 0.00021 0.00029 0.00000 0.00003 95 9 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 96 2S -0.00158 -0.00261 0.00038 0.00015 0.00003 97 10 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00002 98 2S 0.00064 -0.00018 0.00005 -0.00006 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 110 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00001 -0.00003 0.00000 0.00000 0.00000 124 3PX -0.00009 -0.00011 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00005 0.00000 0.00001 0.00000 137 17 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 138 2S -0.00015 -0.00007 0.00002 0.00000 0.00030 139 18 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 140 2S -0.00121 0.00568 0.00002 0.00009 0.00044 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05494 47 2S -0.01338 0.32600 48 2PX 0.00000 0.00000 0.34895 49 2PY 0.00000 0.00000 0.00000 0.41139 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 51 3S -0.03626 0.23449 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 55 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 56 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 57 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 62 2S -0.00060 0.01175 0.00159 0.00979 0.03226 63 2PX -0.00008 0.00109 0.01558 -0.00035 0.01190 64 2PY -0.00064 0.00958 0.00035 -0.00036 0.02709 65 2PZ -0.00230 0.03309 0.00939 0.02653 0.03732 66 3S 0.00057 0.00549 0.00072 0.01080 0.01333 67 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 68 3PY -0.00040 0.00362 -0.00025 0.00131 0.01498 69 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 70 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 71 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 72 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 73 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 74 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 75 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 78 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 79 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 80 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 81 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 82 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 83 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 84 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00002 0.00000 0.00006 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00006 0.00021 0.00010 0.00001 95 9 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 96 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 97 10 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 98 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 99 11 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 100 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 109 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 110 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 111 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 120 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 121 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 122 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 123 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 124 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 125 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 126 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 127 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 128 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 130 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 131 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 132 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00001 0.00005 0.00004 0.00005 135 16 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 136 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00000 0.00015 0.00016 139 18 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 140 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 177 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 178 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 179 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00000 51 52 53 54 55 51 3S 0.29354 52 3PX 0.00000 0.13458 53 3PY 0.00000 0.00000 0.05435 54 3PZ 0.00000 0.00000 0.00000 0.08688 55 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 56 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 62 2S 0.01369 -0.00012 0.00768 0.01812 -0.00053 63 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 64 2PY 0.00626 -0.00001 -0.00083 0.01220 -0.00020 65 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 66 3S -0.01157 0.00067 0.00480 0.00210 -0.00040 67 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 68 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 69 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 70 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 71 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 72 4ZZ 0.00205 0.00052 0.00077 -0.00084 0.00001 73 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 74 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 75 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 76 6 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 77 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 78 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 79 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 80 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 81 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 82 3PX -0.00022 -0.00494 -0.00034 -0.00048 0.00000 83 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 84 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 85 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 86 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 87 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 88 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 89 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 90 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 91 7 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 92 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 93 8 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 94 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 95 9 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 96 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 97 10 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 98 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 99 11 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 100 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 101 12 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 102 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 103 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 105 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 106 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 107 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 108 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 109 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 110 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 111 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 112 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 113 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 114 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 115 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 116 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 117 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 118 14 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 119 2S -0.00009 0.00035 0.00032 0.00091 0.00002 120 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 121 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 122 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 123 3S 0.00281 0.00467 0.00185 0.00257 0.00019 124 3PX -0.00116 0.00920 0.00120 0.00994 0.00050 125 3PY -0.00008 0.00427 -0.00005 0.00215 0.00013 126 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 127 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 128 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 129 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 130 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 131 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 132 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 133 15 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 134 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 135 16 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 136 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 137 17 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 138 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 139 18 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 140 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00019 0.00001 0.00001 0.00000 147 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 148 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 162 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 163 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 164 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 173 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 174 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 175 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 176 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 177 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 178 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 179 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 180 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 181 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 182 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00028 0.00134 58 4XY 0.00000 0.00000 0.00038 59 4XZ 0.00000 0.00000 0.00000 0.00090 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 61 5 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 62 2S -0.00045 0.00189 0.00009 0.00017 0.00141 63 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 64 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 65 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 66 3S -0.00145 0.00253 0.00003 0.00004 0.00037 67 3PX -0.00002 0.00049 0.00021 0.00103 0.00002 68 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 69 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 70 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 71 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 72 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 73 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 74 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 75 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 79 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 82 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 83 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 84 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 96 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 97 10 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 98 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 99 11 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 100 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 0.00000 0.00001 0.00001 109 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 110 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 111 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00003 0.00000 120 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 121 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 122 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 123 3S -0.00014 0.00001 0.00002 0.00013 0.00000 124 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 125 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 126 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 136 2S -0.00001 0.00011 0.00000 0.00006 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 140 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05282 62 2S -0.01370 0.32755 63 2PX 0.00000 0.00000 0.35515 64 2PY 0.00000 0.00000 0.00000 0.41443 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 66 3S -0.02917 0.19680 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 70 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 71 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 72 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 77 2S -0.00046 0.00935 0.00000 0.03966 0.00000 78 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 79 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00347 81 3S -0.00031 0.01099 0.00000 0.03106 0.00000 82 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 83 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01020 85 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 86 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 87 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 88 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00000 0.00052 0.00003 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 95 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 96 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 97 10 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 98 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 99 11 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 100 2S -0.00121 0.01248 0.01123 0.01527 0.03818 101 12 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 102 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 108 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 109 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 110 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 111 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 120 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 123 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 124 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 125 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 126 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00002 0.00001 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00014 0.00018 0.00002 0.00021 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 148 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 177 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 178 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 179 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 66 67 68 69 70 66 3S 0.23666 67 3PX 0.00000 0.14682 68 3PY 0.00000 0.00000 0.05806 69 3PZ 0.00000 0.00000 0.00000 0.05819 70 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 71 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 72 4ZZ 0.00010 0.00000 0.00000 0.00000 0.00008 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 77 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 78 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 79 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 80 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 81 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 82 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 83 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 84 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 85 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 86 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 87 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 88 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 91 7 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 92 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 93 8 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 94 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 95 9 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 96 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 97 10 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 98 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 99 11 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 100 2S 0.03625 0.00865 0.00743 0.01856 0.00032 101 12 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 102 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 103 13 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 104 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 105 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 106 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 107 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 108 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 109 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 110 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 111 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 112 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 113 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 114 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 115 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 117 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 118 14 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 119 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 120 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 121 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 122 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 123 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 124 3PX 0.00174 -0.00124 0.00000 -0.00234 0.00000 125 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 126 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 127 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 128 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 129 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 130 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 131 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 132 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 133 15 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 134 2S 0.00014 0.00029 0.00024 0.00042 0.00000 135 16 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 136 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 137 17 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 138 2S 0.00032 0.00000 0.00031 0.00023 0.00000 139 18 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 140 2S 0.00085 0.00129 0.00040 0.00019 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 143 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00002 -0.00041 -0.00002 -0.00009 0.00000 147 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 148 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 149 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 0.00000 0.00001 0.00000 158 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 160 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 161 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 162 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 163 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 164 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 165 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 173 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 174 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 175 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 176 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 177 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 178 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 179 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 180 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 182 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 71 72 73 74 75 71 4YY 0.00115 72 4ZZ -0.00018 0.00110 73 4XY 0.00000 0.00000 0.00077 74 4XZ 0.00000 0.00000 0.00000 0.00070 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 76 6 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 77 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 79 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 81 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 83 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 85 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 97 10 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 98 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 99 11 H 1S -0.00080 0.00180 0.00071 0.00150 0.00268 100 2S -0.00130 0.00240 0.00016 0.00026 0.00061 101 12 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 102 2S -0.00017 0.00015 0.00009 0.00000 0.00029 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 0.00000 0.00000 0.00000 0.00001 109 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 123 3S -0.00002 0.00006 0.00000 0.00002 0.00000 124 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 125 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 126 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05282 77 2S -0.01370 0.32755 78 2PX 0.00000 0.00000 0.35515 79 2PY 0.00000 0.00000 0.00000 0.41443 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 81 3S -0.02917 0.19680 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 85 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 86 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 87 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 92 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 93 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00000 0.00052 0.00003 99 11 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 100 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 101 12 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 102 2S -0.00121 0.01248 0.01123 0.01527 0.03818 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 105 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 108 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 109 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 110 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 111 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 123 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 124 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 125 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 126 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00002 0.00001 0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00014 0.00018 0.00002 0.00021 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 148 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 162 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 163 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 164 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 81 82 83 84 85 81 3S 0.23666 82 3PX 0.00000 0.14682 83 3PY 0.00000 0.00000 0.05806 84 3PZ 0.00000 0.00000 0.00000 0.05819 85 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 86 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 87 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 92 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 93 8 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 94 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 95 9 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 96 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 97 10 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 98 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 99 11 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 100 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 101 12 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 102 2S 0.03625 0.00865 0.00742 0.01857 0.00032 103 13 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 104 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 105 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 106 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 107 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 108 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 109 3PX 0.00174 -0.00124 0.00000 -0.00234 0.00000 110 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 111 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 112 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 113 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 114 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 115 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 117 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 118 14 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 119 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 120 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 121 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 122 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 123 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 124 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 125 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 126 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 127 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 128 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 129 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 130 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 132 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 133 15 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 134 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 135 16 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 136 2S 0.00014 0.00029 0.00024 0.00042 0.00000 137 17 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 138 2S 0.00085 0.00129 0.00040 0.00019 0.00000 139 18 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 140 2S 0.00032 0.00000 0.00031 0.00023 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 143 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 146 3S 0.00002 -0.00041 -0.00002 -0.00009 0.00000 147 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 148 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 149 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 158 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 159 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 160 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 161 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 162 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 163 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 164 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 165 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 166 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 167 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 0.00000 0.00001 0.00000 173 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 175 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 176 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 177 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 178 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 179 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 180 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ -0.00018 0.00110 88 4XY 0.00000 0.00000 0.00077 89 4XZ 0.00000 0.00000 0.00000 0.00070 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 91 7 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 92 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 100 2S -0.00017 0.00015 0.00009 0.00000 0.00029 101 12 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 102 2S -0.00130 0.00240 0.00016 0.00026 0.00061 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 108 3S -0.00002 0.00006 0.00000 0.00002 0.00000 109 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 110 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 111 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00000 0.00000 0.00000 0.00001 124 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 125 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21689 92 2S 0.11507 0.16313 93 8 H 1S 0.00000 -0.00010 0.21519 94 2S -0.00016 -0.00027 0.11332 0.15965 95 9 H 1S 0.00000 0.00000 -0.00005 -0.00190 0.21519 96 2S 0.00000 -0.00010 -0.00190 -0.00682 0.11332 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 -0.00010 -0.00010 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 101 12 H 1S -0.00002 -0.00108 0.00000 0.00000 0.00000 102 2S -0.00105 -0.00576 0.00000 -0.00006 0.00000 103 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00002 0.00000 105 2PX -0.00001 -0.00057 0.00000 0.00011 0.00000 106 2PY -0.00001 -0.00047 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00021 0.00000 0.00001 0.00000 108 3S -0.00045 -0.00291 0.00001 0.00046 0.00000 109 3PX -0.00066 -0.00300 0.00003 0.00124 0.00000 110 3PY 0.00017 0.00034 0.00000 0.00011 0.00000 111 3PZ -0.00012 -0.00089 0.00000 0.00012 0.00000 112 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 121 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00040 0.00000 0.00004 0.00001 124 3PX 0.00000 0.00007 0.00000 0.00029 0.00003 125 3PY 0.00003 0.00037 0.00000 0.00001 0.00000 126 3PZ 0.00000 0.00002 0.00000 0.00002 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 134 2S -0.00007 0.00021 -0.00001 -0.00027 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00004 0.00000 0.00001 -0.00001 137 17 H 1S -0.00001 -0.00029 -0.00052 -0.00805 0.00000 138 2S -0.00039 -0.00053 -0.00875 -0.02613 0.00043 139 18 H 1S 0.00000 0.00000 0.00000 0.00037 -0.00052 140 2S 0.00000 -0.00016 0.00043 0.00391 -0.00875 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 148 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00004 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00036 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00001 0.00000 -0.00002 0.00000 163 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15965 97 10 H 1S -0.00016 0.21689 98 2S -0.00027 0.11507 0.16313 99 11 H 1S 0.00000 -0.00002 -0.00108 0.21724 100 2S -0.00006 -0.00105 -0.00576 0.11526 0.16429 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00090 102 2S 0.00000 0.00000 -0.00014 -0.00090 -0.00524 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00001 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 108 3S 0.00004 0.00001 0.00040 0.00000 0.00012 109 3PX 0.00029 0.00000 0.00007 0.00000 -0.00010 110 3PY 0.00001 0.00003 0.00037 0.00000 0.00017 111 3PZ 0.00002 0.00000 0.00002 0.00001 0.00006 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 119 2S 0.00002 0.00000 -0.00014 0.00000 0.00001 120 2PX 0.00011 -0.00001 -0.00057 0.00000 0.00003 121 2PY 0.00000 -0.00001 -0.00047 0.00000 0.00000 122 2PZ 0.00001 0.00000 -0.00021 0.00000 0.00005 123 3S 0.00046 -0.00045 -0.00292 -0.00001 -0.00029 124 3PX 0.00124 -0.00066 -0.00300 0.00003 0.00045 125 3PY 0.00011 0.00017 0.00034 0.00001 0.00014 126 3PZ 0.00012 -0.00012 -0.00089 -0.00004 -0.00034 127 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00005 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 -0.00004 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 136 2S -0.00027 -0.00007 0.00021 0.00000 -0.00010 137 17 H 1S 0.00037 0.00000 0.00000 0.00000 0.00000 138 2S 0.00391 0.00000 -0.00016 0.00000 0.00002 139 18 H 1S -0.00805 -0.00001 -0.00029 0.00000 0.00000 140 2S -0.02613 -0.00039 -0.00053 0.00000 -0.00018 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00001 0.00000 -0.00001 147 3PX 0.00000 0.00000 -0.00002 0.00001 0.00008 148 3PY 0.00000 0.00000 -0.00003 0.00000 0.00005 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 162 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00004 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 176 3S 0.00000 -0.00001 0.00036 0.00000 0.00019 177 3PX -0.00002 -0.00001 0.00001 -0.00001 0.00014 178 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00003 -0.00002 0.00013 180 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00001 0.00008 101 102 103 104 105 101 12 H 1S 0.21724 102 2S 0.11526 0.16429 103 13 C 1S 0.00000 0.00000 2.05261 104 2S 0.00000 0.00001 -0.01388 0.33257 105 2PX 0.00000 0.00003 0.00000 0.00000 0.35371 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 108 3S -0.00001 -0.00029 -0.03169 0.22152 0.00000 109 3PX 0.00003 0.00045 0.00000 0.00000 0.10356 110 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 111 3PZ -0.00004 -0.00034 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00098 -0.00823 0.00000 113 4YY 0.00000 0.00000 -0.00136 -0.00089 0.00000 114 4ZZ 0.00000 0.00000 -0.00119 -0.00395 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 -0.00066 0.00000 119 2S 0.00000 0.00000 -0.00066 0.01406 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.01689 121 2PY 0.00000 0.00000 -0.00298 0.04391 0.00000 122 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 3S 0.00000 0.00012 0.00022 0.00850 0.00000 124 3PX 0.00000 -0.00010 0.00000 0.00000 0.02495 125 3PY 0.00000 0.00017 -0.00027 0.01059 0.00000 126 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 -0.00058 0.00000 128 4YY 0.00000 0.00000 -0.00028 0.00372 0.00000 129 4ZZ 0.00000 0.00000 0.00000 -0.00072 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00216 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00228 0.03690 0.00793 134 2S 0.00000 -0.00010 -0.00156 0.01879 0.00288 135 16 H 1S 0.00000 0.00000 0.00000 -0.00021 -0.00002 136 2S 0.00000 0.00001 0.00025 -0.00404 -0.00034 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 138 2S 0.00000 -0.00018 0.00000 -0.00009 -0.00046 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00002 0.00000 0.00002 0.00008 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00017 -0.00052 143 2PX 0.00000 0.00000 0.00000 -0.00050 -0.00057 144 2PY 0.00000 0.00000 0.00000 -0.00005 -0.00033 145 2PZ 0.00000 0.00000 0.00000 -0.00019 -0.00046 146 3S 0.00000 -0.00001 0.00010 -0.00108 -0.00375 147 3PX 0.00001 0.00008 0.00029 -0.00351 0.00031 148 3PY 0.00000 0.00005 0.00003 -0.00050 -0.00201 149 3PZ 0.00000 -0.00001 0.00009 -0.00101 -0.00140 150 4XX 0.00000 0.00000 0.00000 0.00003 0.00016 151 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00007 152 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00010 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00013 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 156 20 O 1S 0.00000 0.00000 0.00000 -0.00007 -0.00042 157 2S 0.00000 0.00000 -0.00002 0.00123 0.00793 158 2PX 0.00000 0.00000 -0.00023 0.01163 0.01476 159 2PY 0.00000 0.00000 -0.00005 0.00233 0.00492 160 2PZ 0.00000 0.00003 -0.00013 0.00563 0.02017 161 3S 0.00000 0.00019 0.00037 -0.00405 0.00779 162 3PX -0.00001 0.00014 -0.00205 0.02127 0.00872 163 3PY 0.00000 0.00000 -0.00079 0.00710 0.00657 164 3PZ -0.00002 0.00013 -0.00126 0.01049 0.02145 165 4XX 0.00000 0.00000 -0.00006 0.00082 -0.00105 166 4YY 0.00000 0.00000 -0.00001 0.00013 0.00047 167 4ZZ 0.00000 -0.00001 -0.00002 0.00024 0.00134 168 4XY 0.00000 0.00000 -0.00007 0.00081 0.00075 169 4XZ 0.00000 0.00000 -0.00016 0.00148 0.00068 170 4YZ 0.00000 0.00000 -0.00005 0.00045 0.00134 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00003 -0.00003 173 2PX 0.00000 0.00000 0.00000 -0.00004 0.00007 174 2PY 0.00000 0.00000 0.00000 -0.00017 -0.00008 175 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00008 176 3S 0.00000 -0.00001 -0.00001 -0.00010 -0.00115 177 3PX 0.00000 0.00000 0.00003 -0.00090 0.00052 178 3PY 0.00000 0.00000 0.00012 -0.00335 -0.00153 179 3PZ 0.00000 -0.00001 -0.00001 0.00029 -0.00155 180 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 181 4YY 0.00000 0.00000 0.00000 -0.00003 -0.00001 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00004 0.00100 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00008 -0.00001 0.00018 0.00049 106 107 108 109 110 106 2PY 0.42805 107 2PZ 0.00000 0.37250 108 3S 0.00000 0.00000 0.29971 109 3PX 0.00000 0.00000 0.00000 0.12472 110 3PY 0.06761 0.00000 0.00000 0.00000 0.05430 111 3PZ 0.00000 0.08662 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00298 0.00000 0.00022 0.00000 -0.00027 119 2S 0.04391 0.00000 0.00850 0.00000 0.01059 120 2PX 0.00000 0.00000 0.00000 0.02495 0.00000 121 2PY 0.10306 0.00000 0.03419 0.00000 0.01765 122 2PZ 0.00000 0.01345 0.00000 0.00000 0.00000 123 3S 0.03419 0.00000 -0.02067 0.00000 -0.00416 124 3PX 0.00000 0.00000 0.00000 0.03516 0.00000 125 3PY 0.01765 0.00000 -0.00416 0.00000 0.00160 126 3PZ 0.00000 0.02001 0.00000 0.00000 0.00000 127 4XX -0.00161 0.00000 -0.00086 0.00000 -0.00173 128 4YY 0.00305 0.00000 0.00373 0.00000 0.00134 129 4ZZ -0.00139 0.00000 -0.00221 0.00000 -0.00081 130 4XY 0.00000 0.00000 0.00000 0.00129 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00225 0.00000 0.00000 0.00000 133 15 H 1S 0.03847 0.05132 0.05109 0.00330 0.01136 134 2S 0.02289 0.03191 0.03020 -0.00079 0.00772 135 16 H 1S -0.00048 0.00001 -0.00438 -0.00015 -0.00396 136 2S -0.00663 -0.00022 -0.01600 -0.00044 -0.00968 137 17 H 1S 0.00000 0.00000 -0.00045 -0.00048 -0.00014 138 2S 0.00000 0.00016 -0.00210 -0.00172 -0.00058 139 18 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00003 140 2S -0.00003 -0.00002 0.00031 0.00085 -0.00059 141 19 C 1S 0.00000 0.00000 0.00007 0.00024 0.00007 142 2S -0.00020 0.00001 -0.00077 -0.00343 -0.00115 143 2PX -0.00023 -0.00040 -0.00349 -0.00246 -0.00025 144 2PY -0.00001 -0.00024 0.00049 -0.00178 -0.00087 145 2PZ -0.00005 0.00001 -0.00159 -0.00220 0.00017 146 3S -0.00142 -0.00004 0.00114 -0.00718 -0.00271 147 3PX -0.00101 -0.00346 -0.00871 0.00157 0.00029 148 3PY -0.00009 -0.00105 0.00058 -0.00176 0.00005 149 3PZ -0.00016 0.00004 -0.00128 -0.00325 -0.00026 150 4XX -0.00002 0.00008 -0.00025 0.00049 0.00008 151 4YY 0.00000 -0.00003 -0.00017 -0.00061 0.00004 152 4ZZ -0.00001 0.00001 0.00033 0.00059 -0.00007 153 4XY 0.00000 0.00002 0.00002 -0.00015 -0.00008 154 4XZ 0.00001 0.00003 0.00006 0.00008 -0.00003 155 4YZ 0.00000 0.00000 0.00002 0.00010 -0.00002 156 20 O 1S -0.00007 -0.00030 0.00133 0.00029 -0.00027 157 2S 0.00179 0.00540 -0.02021 -0.00428 0.00287 158 2PX 0.00636 0.01937 0.00349 0.00051 0.00069 159 2PY -0.00073 0.00370 0.00289 -0.00129 0.00461 160 2PZ 0.00360 0.00309 0.00684 0.00776 0.00155 161 3S -0.00266 0.00958 -0.06296 -0.01155 0.00244 162 3PX 0.00721 0.01956 0.00095 -0.00193 -0.00011 163 3PY -0.00457 0.00651 0.00839 -0.00310 0.01104 164 3PZ 0.00438 -0.00174 0.01610 0.00886 0.00298 165 4XX 0.00079 0.00109 0.00153 -0.00127 0.00052 166 4YY 0.00000 0.00044 0.00058 -0.00036 -0.00023 167 4ZZ 0.00049 -0.00045 0.00101 0.00207 0.00016 168 4XY 0.00022 0.00104 0.00017 0.00001 0.00020 169 4XZ 0.00040 0.00008 0.00042 0.00000 0.00004 170 4YZ 0.00014 0.00010 0.00017 0.00020 0.00012 171 21 O 1S 0.00000 0.00000 -0.00013 0.00000 -0.00014 172 2S -0.00007 -0.00003 0.00200 0.00009 0.00147 173 2PX -0.00016 -0.00005 -0.00074 0.00019 -0.00020 174 2PY -0.00034 -0.00005 -0.00427 0.00105 -0.00423 175 2PZ -0.00013 0.00003 0.00027 -0.00124 -0.00151 176 3S 0.00120 -0.00084 0.01262 -0.00127 0.00962 177 3PX -0.00165 -0.00102 -0.00356 -0.00142 0.00009 178 3PY -0.00361 -0.00042 -0.01640 0.00199 -0.01058 179 3PZ -0.00159 -0.00018 0.00197 -0.00482 -0.00484 180 4XX -0.00004 0.00002 0.00004 -0.00009 -0.00019 181 4YY -0.00006 0.00001 -0.00062 0.00005 -0.00056 182 4ZZ -0.00002 0.00000 -0.00011 0.00011 -0.00017 183 4XY 0.00012 0.00000 0.00000 0.00001 0.00010 184 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00002 185 4YZ 0.00006 0.00000 -0.00001 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 -0.00005 0.00032 0.00003 187 2S 0.00005 -0.00012 -0.00222 0.00603 0.00084 188 23 H 1S 0.00000 0.00000 0.00021 0.00022 -0.00007 189 2S 0.00002 0.00017 0.00178 0.00190 -0.00023 111 112 113 114 115 111 3PZ 0.08174 112 4XX 0.00000 0.00257 113 4YY 0.00000 -0.00022 0.00122 114 4ZZ 0.00000 -0.00017 -0.00012 0.00177 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 119 2S 0.00000 -0.00058 0.00372 -0.00072 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00216 121 2PY 0.00000 -0.00161 0.00305 -0.00139 0.00000 122 2PZ 0.02001 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00086 0.00373 -0.00221 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00129 125 3PY 0.00000 -0.00173 0.00134 -0.00081 0.00000 126 3PZ 0.02759 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00004 -0.00004 0.00000 0.00000 128 4YY 0.00000 -0.00004 -0.00006 -0.00004 0.00000 129 4ZZ 0.00000 0.00000 -0.00004 0.00005 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00098 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.02349 -0.00138 -0.00041 0.00209 0.00064 134 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 135 16 H 1S 0.00001 0.00000 0.00001 0.00001 0.00001 136 2S 0.00022 0.00021 -0.00032 0.00033 0.00001 137 17 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 138 2S 0.00049 -0.00004 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00014 0.00000 0.00000 0.00000 0.00000 141 19 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 142 2S 0.00097 0.00004 -0.00001 0.00001 0.00002 143 2PX -0.00079 0.00014 -0.00003 0.00003 0.00007 144 2PY -0.00083 0.00003 0.00000 0.00001 0.00000 145 2PZ 0.00003 0.00005 -0.00001 0.00001 0.00002 146 3S 0.00296 0.00005 -0.00010 0.00006 0.00006 147 3PX -0.00415 0.00006 -0.00021 0.00050 0.00013 148 3PY -0.00046 -0.00002 0.00003 -0.00001 -0.00008 149 3PZ -0.00045 0.00043 -0.00006 -0.00011 0.00001 150 4XX 0.00008 -0.00001 0.00000 0.00001 0.00001 151 4YY -0.00019 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 153 4XY -0.00007 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 O 1S 0.00044 -0.00004 0.00000 -0.00001 -0.00005 157 2S -0.00588 0.00111 -0.00019 0.00021 0.00087 158 2PX 0.00347 -0.00088 -0.00052 0.00162 0.00035 159 2PY 0.00029 0.00079 0.00017 0.00032 0.00028 160 2PZ -0.00120 0.00394 -0.00025 -0.00069 0.00138 161 3S -0.01076 0.00123 -0.00005 0.00061 0.00101 162 3PX 0.00196 -0.00176 -0.00162 0.00391 -0.00001 163 3PY 0.00114 0.00111 -0.00053 0.00066 0.00077 164 3PZ -0.00697 0.00637 -0.00071 -0.00229 0.00089 165 4XX 0.00104 -0.00004 -0.00001 0.00005 0.00002 166 4YY 0.00029 0.00008 -0.00004 0.00003 0.00002 167 4ZZ -0.00055 0.00009 0.00000 -0.00003 0.00002 168 4XY 0.00006 -0.00006 0.00000 0.00004 0.00000 169 4XZ 0.00005 -0.00001 -0.00003 0.00000 0.00003 170 4YZ 0.00001 0.00018 0.00000 -0.00003 -0.00002 171 21 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00034 0.00000 0.00000 0.00000 0.00000 173 2PX -0.00007 0.00000 0.00001 0.00000 0.00001 174 2PY 0.00087 0.00000 0.00002 0.00000 0.00001 175 2PZ -0.00029 0.00000 0.00001 0.00000 0.00001 176 3S -0.00039 -0.00004 0.00013 -0.00001 -0.00002 177 3PX -0.00098 -0.00006 0.00010 0.00010 0.00006 178 3PY 0.00302 -0.00001 0.00038 -0.00004 0.00008 179 3PZ -0.00248 0.00005 0.00007 -0.00003 0.00006 180 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00015 0.00000 0.00000 0.00000 0.00001 182 4ZZ -0.00006 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00068 -0.00023 0.00000 0.00009 0.00002 188 23 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 189 2S 0.00035 0.00004 0.00001 -0.00007 -0.00001 116 117 118 119 120 116 4XZ 0.00159 117 4YZ 0.00000 0.00181 118 14 C 1S 0.00000 0.00000 2.05261 119 2S 0.00000 0.00000 -0.01388 0.33256 120 2PX 0.00000 0.00000 0.00000 0.00000 0.35371 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00225 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.03169 0.22153 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.10356 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00098 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00098 -0.00823 0.00000 128 4YY 0.00000 0.00000 -0.00136 -0.00089 0.00000 129 4ZZ 0.00000 0.00000 -0.00119 -0.00395 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 -0.00018 0.00000 0.00000 0.00000 133 15 H 1S 0.00044 0.00359 0.00000 -0.00021 -0.00002 134 2S 0.00008 0.00064 0.00025 -0.00404 -0.00034 135 16 H 1S 0.00000 0.00004 -0.00228 0.03690 0.00793 136 2S 0.00001 0.00022 -0.00156 0.01879 0.00288 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00000 0.00002 0.00008 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2S 0.00000 0.00000 0.00000 -0.00009 -0.00046 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00002 0.00000 -0.00017 -0.00052 143 2PX 0.00008 0.00005 0.00000 -0.00050 -0.00057 144 2PY -0.00001 0.00000 0.00000 -0.00005 -0.00033 145 2PZ 0.00002 0.00001 0.00000 -0.00019 -0.00046 146 3S -0.00004 0.00007 0.00010 -0.00108 -0.00375 147 3PX 0.00005 0.00004 0.00029 -0.00351 0.00031 148 3PY -0.00009 -0.00004 0.00003 -0.00050 -0.00201 149 3PZ 0.00000 0.00000 0.00009 -0.00101 -0.00140 150 4XX 0.00002 0.00000 0.00000 0.00003 0.00016 151 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00007 152 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00010 153 4XY 0.00001 0.00000 0.00000 0.00001 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00013 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 156 20 O 1S -0.00009 -0.00003 0.00000 0.00000 0.00000 157 2S 0.00166 0.00057 0.00000 -0.00003 -0.00003 158 2PX 0.00279 0.00102 0.00000 -0.00004 0.00007 159 2PY 0.00123 0.00016 0.00000 -0.00017 -0.00008 160 2PZ 0.00027 0.00003 0.00000 0.00001 -0.00008 161 3S 0.00119 0.00077 -0.00001 -0.00010 -0.00115 162 3PX 0.00080 0.00057 0.00003 -0.00090 0.00052 163 3PY 0.00085 0.00048 0.00012 -0.00335 -0.00153 164 3PZ -0.00001 0.00000 -0.00001 0.00029 -0.00155 165 4XX 0.00001 -0.00002 0.00000 0.00000 -0.00001 166 4YY 0.00010 0.00001 0.00000 -0.00003 -0.00001 167 4ZZ -0.00002 -0.00001 0.00000 0.00000 0.00002 168 4XY 0.00011 -0.00003 0.00000 0.00002 0.00002 169 4XZ 0.00007 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00002 0.00000 0.00000 0.00001 0.00001 171 21 O 1S 0.00000 0.00000 0.00000 -0.00007 -0.00042 172 2S 0.00000 0.00000 -0.00002 0.00123 0.00793 173 2PX 0.00000 0.00001 -0.00023 0.01163 0.01476 174 2PY 0.00000 0.00001 -0.00005 0.00233 0.00492 175 2PZ 0.00000 0.00000 -0.00013 0.00563 0.02017 176 3S -0.00004 0.00002 0.00037 -0.00405 0.00779 177 3PX 0.00000 0.00008 -0.00205 0.02127 0.00872 178 3PY -0.00004 0.00013 -0.00079 0.00710 0.00657 179 3PZ 0.00000 -0.00001 -0.00126 0.01050 0.02145 180 4XX 0.00000 0.00000 -0.00006 0.00082 -0.00105 181 4YY 0.00000 0.00000 -0.00001 0.00013 0.00047 182 4ZZ 0.00000 0.00000 -0.00002 0.00024 0.00134 183 4XY 0.00000 0.00000 -0.00007 0.00081 0.00075 184 4XZ 0.00000 0.00000 -0.00016 0.00148 0.00068 185 4YZ 0.00000 0.00000 -0.00005 0.00045 0.00134 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00001 0.00000 -0.00004 0.00100 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00000 -0.00001 0.00018 0.00049 121 122 123 124 125 121 2PY 0.42805 122 2PZ 0.00000 0.37250 123 3S 0.00000 0.00000 0.29973 124 3PX 0.00000 0.00000 0.00000 0.12473 125 3PY 0.06761 0.00000 0.00000 0.00000 0.05430 126 3PZ 0.00000 0.08662 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00048 0.00001 -0.00438 -0.00015 -0.00396 134 2S -0.00663 -0.00022 -0.01600 -0.00044 -0.00968 135 16 H 1S 0.03847 0.05132 0.05109 0.00330 0.01136 136 2S 0.02289 0.03191 0.03020 -0.00079 0.00772 137 17 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00003 138 2S -0.00003 -0.00002 0.00031 0.00085 -0.00059 139 18 H 1S 0.00000 0.00000 -0.00045 -0.00048 -0.00014 140 2S 0.00000 0.00016 -0.00210 -0.00172 -0.00058 141 19 C 1S 0.00000 0.00000 0.00007 0.00024 0.00007 142 2S -0.00020 0.00001 -0.00077 -0.00343 -0.00115 143 2PX -0.00023 -0.00040 -0.00349 -0.00246 -0.00025 144 2PY -0.00001 -0.00024 0.00049 -0.00178 -0.00087 145 2PZ -0.00005 0.00001 -0.00159 -0.00220 0.00017 146 3S -0.00142 -0.00004 0.00114 -0.00718 -0.00271 147 3PX -0.00101 -0.00346 -0.00871 0.00157 0.00029 148 3PY -0.00009 -0.00105 0.00058 -0.00176 0.00005 149 3PZ -0.00016 0.00004 -0.00128 -0.00325 -0.00026 150 4XX -0.00002 0.00008 -0.00025 0.00049 0.00008 151 4YY 0.00000 -0.00003 -0.00017 -0.00061 0.00004 152 4ZZ -0.00001 0.00001 0.00033 0.00059 -0.00007 153 4XY 0.00000 0.00002 0.00002 -0.00015 -0.00008 154 4XZ 0.00001 0.00003 0.00006 0.00008 -0.00003 155 4YZ 0.00000 0.00000 0.00002 0.00010 -0.00002 156 20 O 1S 0.00000 0.00000 -0.00013 0.00000 -0.00014 157 2S -0.00007 -0.00003 0.00200 0.00009 0.00147 158 2PX -0.00016 -0.00005 -0.00074 0.00019 -0.00020 159 2PY -0.00034 -0.00005 -0.00427 0.00105 -0.00423 160 2PZ -0.00013 0.00003 0.00027 -0.00124 -0.00151 161 3S 0.00120 -0.00084 0.01262 -0.00127 0.00962 162 3PX -0.00165 -0.00102 -0.00356 -0.00142 0.00009 163 3PY -0.00361 -0.00042 -0.01640 0.00199 -0.01059 164 3PZ -0.00159 -0.00018 0.00197 -0.00482 -0.00484 165 4XX -0.00004 0.00002 0.00004 -0.00009 -0.00019 166 4YY -0.00006 0.00001 -0.00062 0.00005 -0.00056 167 4ZZ -0.00002 0.00000 -0.00011 0.00011 -0.00017 168 4XY 0.00012 0.00000 0.00000 0.00001 0.00010 169 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00002 170 4YZ 0.00006 0.00000 -0.00001 0.00000 -0.00001 171 21 O 1S -0.00007 -0.00030 0.00133 0.00029 -0.00027 172 2S 0.00179 0.00540 -0.02021 -0.00428 0.00287 173 2PX 0.00636 0.01937 0.00349 0.00051 0.00069 174 2PY -0.00073 0.00370 0.00289 -0.00129 0.00461 175 2PZ 0.00360 0.00309 0.00684 0.00776 0.00155 176 3S -0.00266 0.00958 -0.06296 -0.01155 0.00244 177 3PX 0.00721 0.01956 0.00095 -0.00193 -0.00011 178 3PY -0.00457 0.00651 0.00839 -0.00310 0.01104 179 3PZ 0.00438 -0.00174 0.01610 0.00886 0.00298 180 4XX 0.00079 0.00109 0.00153 -0.00127 0.00052 181 4YY 0.00000 0.00044 0.00058 -0.00036 -0.00023 182 4ZZ 0.00049 -0.00045 0.00101 0.00207 0.00016 183 4XY 0.00022 0.00104 0.00017 0.00001 0.00020 184 4XZ 0.00040 0.00008 0.00042 0.00000 0.00004 185 4YZ 0.00014 0.00010 0.00017 0.00020 0.00012 186 22 H 1S 0.00000 0.00000 -0.00005 0.00032 0.00003 187 2S 0.00005 -0.00012 -0.00222 0.00603 0.00084 188 23 H 1S 0.00000 0.00000 0.00021 0.00022 -0.00007 189 2S 0.00002 0.00017 0.00178 0.00190 -0.00023 126 127 128 129 130 126 3PZ 0.08173 127 4XX 0.00000 0.00257 128 4YY 0.00000 -0.00022 0.00122 129 4ZZ 0.00000 -0.00017 -0.00012 0.00177 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00001 0.00000 0.00001 0.00001 0.00001 134 2S 0.00022 0.00021 -0.00032 0.00033 0.00001 135 16 H 1S 0.02349 -0.00138 -0.00041 0.00210 0.00064 136 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00014 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 140 2S 0.00049 -0.00004 0.00000 0.00002 0.00000 141 19 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 142 2S 0.00097 0.00004 -0.00001 0.00001 0.00002 143 2PX -0.00079 0.00014 -0.00003 0.00003 0.00007 144 2PY -0.00083 0.00003 0.00000 0.00001 0.00000 145 2PZ 0.00003 0.00005 -0.00001 0.00001 0.00002 146 3S 0.00295 0.00005 -0.00010 0.00006 0.00006 147 3PX -0.00415 0.00006 -0.00021 0.00050 0.00013 148 3PY -0.00046 -0.00002 0.00003 -0.00001 -0.00008 149 3PZ -0.00045 0.00043 -0.00006 -0.00011 0.00001 150 4XX 0.00008 -0.00001 0.00000 0.00001 0.00001 151 4YY -0.00019 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 153 4XY -0.00007 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 157 2S 0.00034 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00007 0.00000 0.00001 0.00000 0.00001 159 2PY 0.00087 0.00000 0.00002 0.00000 0.00001 160 2PZ -0.00029 0.00000 0.00001 0.00000 0.00001 161 3S -0.00039 -0.00004 0.00013 -0.00001 -0.00002 162 3PX -0.00098 -0.00006 0.00010 0.00010 0.00006 163 3PY 0.00302 -0.00001 0.00038 -0.00004 0.00008 164 3PZ -0.00248 0.00005 0.00007 -0.00003 0.00006 165 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00015 0.00000 0.00000 0.00000 0.00001 167 4ZZ -0.00006 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 171 21 O 1S 0.00044 -0.00004 0.00000 -0.00001 -0.00005 172 2S -0.00588 0.00111 -0.00019 0.00021 0.00087 173 2PX 0.00347 -0.00088 -0.00052 0.00162 0.00035 174 2PY 0.00029 0.00079 0.00017 0.00032 0.00028 175 2PZ -0.00120 0.00394 -0.00025 -0.00069 0.00138 176 3S -0.01076 0.00123 -0.00005 0.00061 0.00101 177 3PX 0.00196 -0.00176 -0.00162 0.00391 -0.00001 178 3PY 0.00114 0.00111 -0.00053 0.00066 0.00077 179 3PZ -0.00697 0.00637 -0.00071 -0.00229 0.00089 180 4XX 0.00103 -0.00004 -0.00001 0.00005 0.00002 181 4YY 0.00029 0.00008 -0.00004 0.00003 0.00002 182 4ZZ -0.00055 0.00009 0.00000 -0.00003 0.00002 183 4XY 0.00006 -0.00006 0.00000 0.00004 0.00000 184 4XZ 0.00005 -0.00001 -0.00003 0.00000 0.00003 185 4YZ 0.00001 0.00018 0.00000 -0.00003 -0.00002 186 22 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00068 -0.00023 0.00000 0.00009 0.00002 188 23 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 189 2S 0.00035 0.00004 0.00001 -0.00007 -0.00001 131 132 133 134 135 131 4XZ 0.00159 132 4YZ 0.00000 0.00181 133 15 H 1S 0.00000 0.00004 0.21512 134 2S 0.00001 0.00022 0.10465 0.14252 135 16 H 1S 0.00044 0.00359 0.00000 -0.00011 0.21512 136 2S 0.00008 0.00064 -0.00011 -0.00002 0.10465 137 17 H 1S 0.00000 0.00000 0.00000 0.00081 0.00000 138 2S 0.00000 0.00000 0.00064 0.00646 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 140 2S 0.00002 0.00000 -0.00001 -0.00048 0.00064 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00002 0.00000 0.00019 0.00000 143 2PX 0.00008 0.00005 0.00000 0.00031 0.00000 144 2PY -0.00001 0.00000 0.00000 0.00014 0.00000 145 2PZ 0.00002 0.00001 0.00000 0.00020 0.00000 146 3S -0.00004 0.00007 0.00014 0.00130 0.00014 147 3PX 0.00005 0.00004 0.00027 0.00224 0.00027 148 3PY -0.00009 -0.00004 0.00014 0.00069 0.00014 149 3PZ 0.00000 0.00000 -0.00003 -0.00005 -0.00003 150 4XX 0.00002 0.00000 0.00000 0.00003 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00000 153 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00013 0.00000 157 2S 0.00000 0.00000 -0.00005 -0.00188 0.00000 158 2PX 0.00000 0.00001 -0.00002 -0.00014 0.00000 159 2PY 0.00000 0.00001 -0.00001 -0.00015 0.00000 160 2PZ 0.00000 0.00000 -0.00014 -0.00395 0.00000 161 3S -0.00004 0.00002 -0.00231 -0.01051 0.00001 162 3PX 0.00000 0.00008 0.00014 0.00252 0.00002 163 3PY -0.00004 0.00013 -0.00014 -0.00045 0.00003 164 3PZ 0.00000 -0.00001 -0.00334 -0.01531 0.00001 165 4XX 0.00000 0.00000 0.00002 0.00006 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00015 0.00000 167 4ZZ 0.00000 0.00000 0.00005 0.00026 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00002 0.00000 169 4XZ 0.00000 0.00000 0.00005 0.00006 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00004 0.00000 171 21 O 1S -0.00009 -0.00003 0.00000 0.00000 0.00000 172 2S 0.00166 0.00057 0.00000 0.00002 -0.00005 173 2PX 0.00279 0.00102 0.00000 0.00009 -0.00002 174 2PY 0.00123 0.00016 0.00000 0.00014 -0.00001 175 2PZ 0.00027 0.00003 0.00000 -0.00001 -0.00014 176 3S 0.00119 0.00077 0.00001 -0.00002 -0.00231 177 3PX 0.00080 0.00057 0.00002 0.00085 0.00014 178 3PY 0.00085 0.00048 0.00003 0.00113 -0.00014 179 3PZ -0.00001 0.00000 0.00001 -0.00016 -0.00334 180 4XX 0.00001 -0.00002 0.00000 0.00000 0.00002 181 4YY 0.00010 0.00001 0.00000 0.00002 0.00000 182 4ZZ -0.00002 -0.00001 0.00000 0.00000 0.00005 183 4XY 0.00011 -0.00003 0.00000 0.00000 0.00001 184 4XZ 0.00007 0.00000 0.00000 0.00000 0.00005 185 4YZ 0.00002 0.00000 0.00000 0.00000 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 187 2S 0.00001 -0.00001 0.00002 0.00068 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 189 2S -0.00002 0.00000 -0.00001 -0.00030 -0.00001 136 137 138 139 140 136 2S 0.14252 137 17 H 1S -0.00002 0.21677 138 2S -0.00048 0.11803 0.17241 139 18 H 1S 0.00081 -0.00004 -0.00166 0.21677 140 2S 0.00646 -0.00166 -0.00812 0.11803 0.17241 141 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00019 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00031 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00014 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00020 0.00000 0.00000 0.00000 0.00000 146 3S 0.00130 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00224 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00069 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00009 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00014 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00000 0.00005 0.00000 0.00000 162 3PX 0.00085 0.00000 0.00014 0.00000 0.00000 163 3PY 0.00113 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00016 0.00000 -0.00006 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 172 2S -0.00188 0.00000 0.00000 0.00000 0.00000 173 2PX -0.00014 0.00000 0.00000 0.00000 0.00001 174 2PY -0.00015 0.00000 0.00000 0.00000 0.00000 175 2PZ -0.00395 0.00000 0.00000 0.00000 0.00000 176 3S -0.01051 0.00000 0.00000 0.00000 0.00005 177 3PX 0.00252 0.00000 0.00000 0.00000 0.00014 178 3PY -0.00045 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.01531 0.00000 0.00000 0.00000 -0.00006 180 4XX 0.00006 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00015 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00026 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00068 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00030 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 C 1S 2.04988 142 2S -0.01438 0.34507 143 2PX 0.00000 0.00000 0.38993 144 2PY 0.00000 0.00000 0.00000 0.29478 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.46071 146 3S -0.02752 0.21127 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 150 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 151 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 152 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 157 2S -0.00001 0.00026 0.00430 0.00845 0.00060 158 2PX -0.00009 0.00486 0.00280 0.01805 0.00094 159 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 160 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 161 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 162 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 163 3PY -0.00307 0.03008 0.02628 0.01948 0.00331 164 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 165 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 166 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 167 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 168 4XY -0.00013 0.00151 0.00008 0.00119 0.00023 169 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 170 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 171 21 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 172 2S -0.00001 0.00026 0.00430 0.00845 0.00060 173 2PX -0.00009 0.00486 0.00280 0.01805 0.00094 174 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 175 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 176 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 177 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 178 3PY -0.00307 0.03008 0.02628 0.01949 0.00331 179 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 180 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 181 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 182 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 183 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 184 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 185 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 186 22 H 1S -0.00180 0.03145 0.06352 0.00000 0.03564 187 2S -0.00075 0.01103 0.03864 0.00000 0.02489 188 23 H 1S -0.00195 0.03454 0.00449 0.00000 0.09812 189 2S -0.00120 0.01835 0.00136 0.00000 0.05860 146 147 148 149 150 146 3S 0.23162 147 3PX 0.00000 0.05548 148 3PY 0.00000 0.00000 0.02776 149 3PZ 0.00000 0.00000 0.00000 0.06559 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 151 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 152 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 157 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 158 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 159 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 160 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 161 3S -0.06101 -0.00428 -0.00379 -0.00150 -0.00103 162 3PX 0.00327 -0.00003 0.01216 0.00206 -0.00174 163 3PY 0.02318 0.01058 -0.00008 0.00149 0.00219 164 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 165 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 166 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 167 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 168 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 169 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 170 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 171 21 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 172 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 173 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 174 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 175 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 176 3S -0.06101 -0.00428 -0.00379 -0.00150 -0.00103 177 3PX 0.00327 -0.00003 0.01216 0.00206 -0.00174 178 3PY 0.02319 0.01058 -0.00008 0.00148 0.00219 179 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 180 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 181 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 182 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 183 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 184 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 185 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 186 22 H 1S 0.04236 0.02815 0.00000 0.01371 0.00400 187 2S 0.02201 0.01758 0.00000 0.00988 0.00634 188 23 H 1S 0.03952 0.00463 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00351 0.00000 0.03579 -0.00404 151 152 153 154 155 151 4YY 0.00355 152 4ZZ -0.00054 0.00259 153 4XY 0.00000 0.00000 0.00351 154 4XZ 0.00000 0.00000 0.00000 0.00234 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 156 20 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 157 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 158 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 159 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 160 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 161 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 162 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 163 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 164 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 165 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 166 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 167 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 168 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 169 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 170 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 171 21 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 172 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 173 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 174 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 175 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 176 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 177 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 178 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 179 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 180 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 181 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 182 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 183 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 184 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 185 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.04155 0.50274 158 2PX 0.00000 0.00000 0.61894 159 2PY 0.00000 0.00000 0.00000 0.66749 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.74388 161 3S -0.04121 0.45390 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18663 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 165 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 167 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 0.00034 0.00000 -0.00120 0.00000 177 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 178 3PY 0.00003 -0.00069 0.00000 -0.00639 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76067 162 3PX 0.00000 0.23558 163 3PY 0.00000 0.00000 0.27449 164 3PZ 0.00000 0.00000 0.00000 0.33561 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00754 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 172 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 173 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 174 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 176 3S 0.00560 0.00000 -0.00581 0.00000 0.00000 177 3PX 0.00000 0.00196 0.00000 0.00000 0.00000 178 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 179 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 180 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 181 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02470 -0.00360 -0.00542 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00346 -0.01727 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00029 0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 178 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.04155 0.50274 173 2PX 0.00000 0.00000 0.61894 174 2PY 0.00000 0.00000 0.00000 0.66749 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.74388 176 3S -0.04121 0.45391 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18663 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 180 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 182 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 176 177 178 179 180 176 3S 0.76068 177 3PX 0.00000 0.23558 178 3PY 0.00000 0.00000 0.27449 179 3PZ 0.00000 0.00000 0.00000 0.33562 180 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 181 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02470 -0.00359 -0.00542 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00347 -0.01727 -0.00005 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00010 0.00115 183 4XY 0.00000 0.00000 0.00154 184 4XZ 0.00000 0.00000 0.00000 0.00055 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12518 0.21155 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15549 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60227 4 2PY 0.72574 5 2PZ 0.69717 6 3S 0.58677 7 3PX 0.33970 8 3PY 0.24542 9 3PZ 0.24619 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 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70886 19 2PY 0.68425 20 2PZ 0.71024 21 3S 0.58577 22 3PX 0.31162 23 3PY 0.27242 24 3PZ 0.30475 25 4XX 0.00442 26 4YY -0.00230 27 4ZZ 0.00462 28 4XY 0.00713 29 4XZ 0.00536 30 4YZ 0.00752 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70886 34 2PY 0.68425 35 2PZ 0.71024 36 3S 0.58576 37 3PX 0.31162 38 3PY 0.27242 39 3PZ 0.30475 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00713 44 4XZ 0.00535 45 4YZ 0.00752 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60226 49 2PY 0.72573 50 2PZ 0.69718 51 3S 0.58678 52 3PX 0.33970 53 3PY 0.24543 54 3PZ 0.24618 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99196 62 2S 0.70788 63 2PX 0.60697 64 2PY 0.74877 65 2PZ 0.72129 66 3S 0.49776 67 3PX 0.40281 68 3PY 0.20002 69 3PZ 0.21533 70 4XX -0.01975 71 4YY 0.00166 72 4ZZ 0.00312 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60697 79 2PY 0.74878 80 2PZ 0.72128 81 3S 0.49776 82 3PX 0.40281 83 3PY 0.20002 84 3PZ 0.21534 85 4XX -0.01975 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53316 92 2S 0.34212 93 8 H 1S 0.52925 94 2S 0.32172 95 9 H 1S 0.52925 96 2S 0.32172 97 10 H 1S 0.53316 98 2S 0.34211 99 11 H 1S 0.53326 100 2S 0.34345 101 12 H 1S 0.53326 102 2S 0.34345 103 13 C 1S 1.99220 104 2S 0.70368 105 2PX 0.60644 106 2PY 0.75458 107 2PZ 0.64392 108 3S 0.48905 109 3PX 0.27372 110 3PY 0.17607 111 3PZ 0.24780 112 4XX -0.00674 113 4YY 0.00492 114 4ZZ -0.00147 115 4XY 0.01211 116 4XZ 0.01183 117 4YZ 0.01347 118 14 C 1S 1.99220 119 2S 0.70368 120 2PX 0.60644 121 2PY 0.75458 122 2PZ 0.64392 123 3S 0.48906 124 3PX 0.27373 125 3PY 0.17607 126 3PZ 0.24779 127 4XX -0.00674 128 4YY 0.00492 129 4ZZ -0.00147 130 4XY 0.01211 131 4XZ 0.01183 132 4YZ 0.01347 133 15 H 1S 0.52886 134 2S 0.31107 135 16 H 1S 0.52886 136 2S 0.31107 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.53342 140 2S 0.33924 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67634 144 2PY 0.53363 145 2PZ 0.77480 146 3S 0.44898 147 3PX 0.18882 148 3PY 0.10122 149 3PZ 0.28843 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01051 153 4XY 0.02512 154 4XZ 0.01632 155 4YZ 0.01271 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90464 159 2PY 0.96624 160 2PZ 1.04401 161 3S 1.01130 162 3PX 0.48634 163 3PY 0.56109 164 3PZ 0.60064 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89848 173 2PX 0.90464 174 2PY 0.96623 175 2PZ 1.04401 176 3S 1.01131 177 3PX 0.48634 178 3PY 0.56110 179 3PZ 0.60065 180 4XX 0.00298 181 4YY -0.00142 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00584 186 22 H 1S 0.54065 187 2S 0.33333 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996729 0.371241 -0.035091 -0.023076 -0.040455 0.567577 2 C 0.371241 5.075081 0.329144 -0.035091 -0.030117 -0.024797 3 C -0.035091 0.329144 5.075089 0.371240 -0.024795 -0.030118 4 C -0.023076 -0.035091 0.371240 4.996739 0.567572 -0.040453 5 C -0.040455 -0.030117 -0.024795 0.567572 4.863753 0.513821 6 C 0.567577 -0.024797 -0.030118 -0.040453 0.513821 4.863752 7 H 0.361728 -0.053191 0.005215 0.000197 0.007059 -0.038391 8 H -0.034291 0.368641 -0.035155 0.002205 0.001827 -0.005807 9 H 0.002206 -0.035153 0.368640 -0.034288 -0.005805 0.001827 10 H 0.000197 0.005215 -0.053192 0.361727 -0.038391 0.007059 11 H 0.005863 -0.000116 0.005622 -0.049075 0.366954 -0.050071 12 H -0.049076 0.005622 -0.000116 0.005863 -0.050071 0.366953 13 C 0.108664 -0.016326 -0.008676 -0.005100 -0.027136 -0.014271 14 C -0.005096 -0.008676 -0.016331 0.108673 -0.014278 -0.027136 15 H -0.025378 -0.002065 0.000177 0.001566 0.001155 -0.000242 16 H 0.001566 0.000177 -0.002067 -0.025384 -0.000242 0.001155 17 H -0.037707 0.356911 -0.028743 0.001629 0.000899 0.003490 18 H 0.001629 -0.028743 0.356908 -0.037710 0.003489 0.000899 19 C 0.001062 0.000003 0.000003 0.001062 0.002093 0.002093 20 O -0.020443 0.000367 0.000172 -0.000063 0.002495 0.001624 21 O -0.000063 0.000172 0.000367 -0.020446 0.001624 0.002495 22 H -0.000104 0.000003 0.000003 -0.000104 0.000173 0.000173 23 H 0.000223 -0.000003 -0.000003 0.000223 -0.000027 -0.000027 7 8 9 10 11 12 1 C 0.361728 -0.034291 0.002206 0.000197 0.005863 -0.049076 2 C -0.053191 0.368641 -0.035153 0.005215 -0.000116 0.005622 3 C 0.005215 -0.035155 0.368640 -0.053192 0.005622 -0.000116 4 C 0.000197 0.002205 -0.034288 0.361727 -0.049075 0.005863 5 C 0.007059 0.001827 -0.005805 -0.038391 0.366954 -0.050071 6 C -0.038391 -0.005807 0.001827 0.007059 -0.050071 0.366953 7 H 0.610157 -0.000542 -0.000109 -0.000003 -0.000146 -0.007911 8 H -0.000542 0.601475 -0.010678 -0.000109 -0.000002 -0.000064 9 H -0.000109 -0.010678 0.601473 -0.000542 -0.000064 -0.000002 10 H -0.000003 -0.000109 -0.000542 0.610158 -0.007911 -0.000146 11 H -0.000146 -0.000002 -0.000064 -0.007911 0.612035 -0.007056 12 H -0.007911 -0.000064 -0.000002 -0.000146 -0.007056 0.612039 13 C -0.008924 0.002106 0.000388 0.000944 0.000247 0.000047 14 C 0.000944 0.000388 0.002106 -0.008926 0.000046 0.000247 15 H 0.000007 -0.000275 0.000014 -0.000045 0.000012 -0.000105 16 H -0.000045 0.000014 -0.000275 0.000007 -0.000105 0.000012 17 H -0.001212 -0.043450 0.004711 -0.000165 0.000016 -0.000185 18 H -0.000165 0.004711 -0.043451 -0.001211 -0.000185 0.000016 19 C -0.000074 0.000000 0.000000 -0.000074 0.000109 0.000109 20 O 0.000695 -0.000024 -0.000001 -0.000014 -0.000013 0.000454 21 O -0.000014 -0.000001 -0.000024 0.000695 0.000455 -0.000013 22 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000002 23 H 0.000003 0.000000 0.000000 0.000003 0.000088 0.000088 13 14 15 16 17 18 1 C 0.108664 -0.005096 -0.025378 0.001566 -0.037707 0.001629 2 C -0.016326 -0.008676 -0.002065 0.000177 0.356911 -0.028743 3 C -0.008676 -0.016331 0.000177 -0.002067 -0.028743 0.356908 4 C -0.005100 0.108673 0.001566 -0.025384 0.001629 -0.037710 5 C -0.027136 -0.014278 0.001155 -0.000242 0.000899 0.003489 6 C -0.014271 -0.027136 -0.000242 0.001155 0.003490 0.000899 7 H -0.008924 0.000944 0.000007 -0.000045 -0.001212 -0.000165 8 H 0.002106 0.000388 -0.000275 0.000014 -0.043450 0.004711 9 H 0.000388 0.002106 0.000014 -0.000275 0.004711 -0.043451 10 H 0.000944 -0.008926 -0.000045 0.000007 -0.000165 -0.001211 11 H 0.000247 0.000046 0.000012 -0.000105 0.000016 -0.000185 12 H 0.000047 0.000247 -0.000105 0.000012 -0.000185 0.000016 13 C 4.925785 0.511401 0.363415 -0.045550 -0.005287 0.000464 14 C 0.511401 4.925810 -0.045550 0.363411 0.000464 -0.005289 15 H 0.363415 -0.045550 0.566937 -0.000242 0.007910 -0.000511 16 H -0.045550 0.363411 -0.000242 0.566947 -0.000510 0.007913 17 H -0.005287 0.000464 0.007910 -0.000510 0.625246 -0.011487 18 H 0.000464 -0.005289 -0.000511 0.007913 -0.011487 0.625252 19 C -0.062512 -0.062513 0.005512 0.005511 -0.000011 -0.000011 20 O 0.232658 -0.040897 -0.034866 0.002095 0.000142 -0.000004 21 O -0.040895 0.232652 0.002095 -0.034865 -0.000004 0.000142 22 H 0.005053 0.005053 0.000721 0.000721 0.000001 0.000001 23 H 0.005085 0.005085 -0.000316 -0.000316 -0.000001 -0.000001 19 20 21 22 23 1 C 0.001062 -0.020443 -0.000063 -0.000104 0.000223 2 C 0.000003 0.000367 0.000172 0.000003 -0.000003 3 C 0.000003 0.000172 0.000367 0.000003 -0.000003 4 C 0.001062 -0.000063 -0.020446 -0.000104 0.000223 5 C 0.002093 0.002495 0.001624 0.000173 -0.000027 6 C 0.002093 0.001624 0.002495 0.000173 -0.000027 7 H -0.000074 0.000695 -0.000014 0.000000 0.000003 8 H 0.000000 -0.000024 -0.000001 0.000000 0.000000 9 H 0.000000 -0.000001 -0.000024 0.000000 0.000000 10 H -0.000074 -0.000014 0.000695 0.000000 0.000003 11 H 0.000109 -0.000013 0.000455 0.000002 0.000088 12 H 0.000109 0.000454 -0.000013 0.000002 0.000088 13 C -0.062512 0.232658 -0.040895 0.005053 0.005085 14 C -0.062513 -0.040897 0.232652 0.005053 0.005085 15 H 0.005512 -0.034866 0.002095 0.000721 -0.000316 16 H 0.005511 0.002095 -0.034865 0.000721 -0.000316 17 H -0.000011 0.000142 -0.000004 0.000001 -0.000001 18 H -0.000011 -0.000004 0.000142 0.000001 -0.000001 19 C 4.653393 0.265669 0.265669 0.344926 0.370047 20 O 0.265669 8.198853 -0.046011 -0.050465 -0.034086 21 O 0.265669 -0.046011 8.198865 -0.050465 -0.034086 22 H 0.344926 -0.050465 -0.050465 0.685940 -0.067654 23 H 0.370047 -0.034086 -0.034086 -0.067654 0.603097 Mulliken charges: 1 1 C -0.147902 2 C -0.278298 3 C -0.278293 4 C -0.147904 5 C -0.101598 6 C -0.101606 7 H 0.124722 8 H 0.149028 9 H 0.149026 10 H 0.124724 11 H 0.123297 12 H 0.123295 13 C 0.078420 14 C 0.078410 15 H 0.160072 16 H 0.160071 17 H 0.127345 18 H 0.127343 19 C 0.207932 20 O -0.478336 21 O -0.478344 22 H 0.126022 23 H 0.152575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023179 2 C -0.001926 3 C -0.001924 4 C -0.023180 5 C 0.021699 6 C 0.021689 13 C 0.238492 14 C 0.238480 19 C 0.486529 20 O -0.478336 21 O -0.478344 APT charges: 1 1 C 0.096354 2 C 0.094289 3 C 0.094288 4 C 0.096361 5 C -0.068063 6 C -0.068046 7 H -0.023346 8 H -0.051919 9 H -0.051916 10 H -0.023345 11 H 0.007986 12 H 0.007983 13 C 0.311560 14 C 0.311547 15 H 0.010293 16 H 0.010287 17 H -0.045914 18 H -0.045916 19 C 0.812927 20 O -0.647136 21 O -0.647129 22 H -0.128390 23 H -0.052756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073008 2 C -0.003544 3 C -0.003543 4 C 0.073016 5 C -0.060076 6 C -0.060064 13 C 0.321852 14 C 0.321834 19 C 0.631782 20 O -0.647136 21 O -0.647129 Electronic spatial extent (au): = 1485.1564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.0000 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5581 YY= -66.3032 ZZ= -62.1436 XY= 0.0000 XZ= 2.8249 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3016 ZZ= 1.8580 XY= 0.0000 XZ= 2.8249 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7681 YYY= 0.0000 ZZZ= -0.9052 XYY= -4.0786 XXY= 0.0002 XXZ= 0.4505 XZZ= 11.0209 YZZ= 0.0003 YYZ= -2.8069 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8806 YYYY= -453.5216 ZZZZ= -374.8281 XXXY= 0.0008 XXXZ= 18.8569 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= 10.3955 ZZZY= -0.0011 XXYY= -281.2189 XXZZ= -255.2264 YYZZ= -134.5019 XXYZ= 0.0012 YYXZ= 1.1873 ZZXY= -0.0002 N-N= 6.491458599201D+02 E-N=-2.463399432929D+03 KE= 4.958692654924D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168153 29.026209 2 O -19.168148 29.026410 3 O -10.286023 15.888300 4 O -10.237378 15.880865 5 O -10.236771 15.892190 6 O -10.185784 15.881678 7 O -10.185614 15.887774 8 O -10.184996 15.891250 9 O -10.184980 15.885159 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102114 2.290477 13 O -1.006410 2.783784 14 O -0.830581 1.393777 15 O -0.761103 1.732926 16 O -0.735990 1.473509 17 O -0.729958 1.511911 18 O -0.641464 1.871430 19 O -0.607854 1.697061 20 O -0.606735 1.504844 21 O -0.585293 1.405897 22 O -0.528812 1.344192 23 O -0.500666 1.235608 24 O -0.494692 0.988559 25 O -0.470843 1.372449 26 O -0.453096 1.129815 27 O -0.451442 1.558026 28 O -0.439881 1.455803 29 O -0.408473 1.373771 30 O -0.397519 1.222875 31 O -0.388483 1.335344 32 O -0.379534 1.737881 33 O -0.362678 1.577054 34 O -0.351210 2.030792 35 O -0.345829 1.372169 36 O -0.328512 2.080244 37 O -0.322522 1.474388 38 O -0.317247 1.376128 39 O -0.274652 1.485610 40 O -0.196480 1.364443 41 O -0.190511 1.731331 42 V -0.004621 1.485919 43 V 0.015433 1.609503 44 V 0.081001 0.915241 45 V 0.109306 1.687708 46 V 0.112678 1.183752 47 V 0.119646 0.934072 48 V 0.130579 1.027794 49 V 0.133834 1.168614 50 V 0.145655 1.769716 51 V 0.154507 1.476237 52 V 0.169647 1.340479 53 V 0.171654 1.165785 54 V 0.175190 1.480897 55 V 0.180017 1.674080 56 V 0.197235 1.279986 57 V 0.202997 1.210200 58 V 0.212502 2.247393 59 V 0.242899 1.377289 60 V 0.243186 1.426403 61 V 0.247893 1.298372 62 V 0.305768 1.659874 63 V 0.317431 1.461563 64 V 0.328677 1.784320 65 V 0.375848 2.420566 66 V 0.435522 1.974858 67 V 0.470777 1.836059 68 V 0.482677 1.849517 69 V 0.487318 1.723837 70 V 0.505732 1.943458 71 V 0.530408 2.089813 72 V 0.534091 2.108109 73 V 0.546820 2.682757 74 V 0.570174 2.010588 75 V 0.573647 2.105134 76 V 0.582500 1.892863 77 V 0.582922 2.333245 78 V 0.605969 2.037496 79 V 0.626448 1.941511 80 V 0.646684 2.544744 81 V 0.651715 2.585740 82 V 0.680281 2.396474 83 V 0.691771 2.207510 84 V 0.725478 2.419983 85 V 0.738149 2.502934 86 V 0.747120 2.102225 87 V 0.763054 2.595349 88 V 0.804862 2.689984 89 V 0.813037 2.493433 90 V 0.824734 2.636141 91 V 0.835673 2.550290 92 V 0.847808 2.543735 93 V 0.849112 2.717497 94 V 0.859103 2.467577 95 V 0.866604 2.758937 96 V 0.882289 2.477089 97 V 0.888053 2.763402 98 V 0.891084 2.716558 99 V 0.897247 2.421032 100 V 0.904016 2.640469 101 V 0.919501 2.645858 102 V 0.950546 2.581711 103 V 0.962276 2.723164 104 V 0.973368 2.502716 105 V 0.985606 2.701503 106 V 1.011361 2.627112 107 V 1.053433 2.444119 108 V 1.076098 2.863490 109 V 1.120451 2.670226 110 V 1.129660 2.448877 111 V 1.140310 2.491318 112 V 1.148095 2.912368 113 V 1.199620 2.731704 114 V 1.202990 2.409978 115 V 1.251513 2.442995 116 V 1.289968 2.614190 117 V 1.314336 3.088605 118 V 1.329320 2.513760 119 V 1.399923 2.550916 120 V 1.415031 2.593787 121 V 1.441398 2.613805 122 V 1.462967 2.614731 123 V 1.486734 2.665638 124 V 1.533143 2.751266 125 V 1.563831 2.815601 126 V 1.584162 2.784681 127 V 1.629000 2.826445 128 V 1.644011 2.794659 129 V 1.679874 2.875138 130 V 1.732421 2.883844 131 V 1.746837 2.873340 132 V 1.759804 3.108707 133 V 1.792144 3.008166 134 V 1.857990 3.081136 135 V 1.870904 3.167610 136 V 1.893804 3.375237 137 V 1.898639 3.266084 138 V 1.944169 3.272844 139 V 1.961284 3.454074 140 V 1.963131 3.439816 141 V 1.988863 3.731248 142 V 2.013135 3.677607 143 V 2.015451 3.676303 144 V 2.023241 3.500459 145 V 2.059236 3.569067 146 V 2.077812 3.498418 147 V 2.098808 3.469781 148 V 2.113564 3.535441 149 V 2.181257 3.674358 150 V 2.183754 3.631619 151 V 2.237831 3.551402 152 V 2.261889 3.625871 153 V 2.278194 3.580836 154 V 2.279617 3.533955 155 V 2.316278 3.724464 156 V 2.318618 3.591507 157 V 2.372390 3.754112 158 V 2.414586 3.847198 159 V 2.448607 3.809374 160 V 2.459892 3.794945 161 V 2.464067 3.874439 162 V 2.482335 3.840186 163 V 2.510884 4.035280 164 V 2.550427 3.953364 165 V 2.590776 4.382880 166 V 2.633661 4.414810 167 V 2.648738 4.252924 168 V 2.674128 4.230536 169 V 2.691911 4.389556 170 V 2.701504 4.314847 171 V 2.754747 4.306794 172 V 2.767611 4.287659 173 V 2.803456 4.638516 174 V 2.888686 4.501890 175 V 2.896729 4.660052 176 V 2.943392 4.756892 177 V 3.132751 4.935312 178 V 3.137584 4.878659 179 V 4.011901 10.923923 180 V 4.124306 10.774097 181 V 4.127728 10.127367 182 V 4.223123 10.317918 183 V 4.288348 10.231818 184 V 4.360757 10.435592 185 V 4.379902 10.329724 186 V 4.448624 10.394563 187 V 4.508999 10.502692 188 V 4.603250 10.567449 189 V 4.870959 11.529687 Total kinetic energy from orbitals= 4.958692654924D+02 Exact polarizability: 113.354 0.000 96.187 -1.769 0.000 95.222 Approx polarizability: 162.471 0.002 176.002 -16.888 -0.001 166.128 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 --- -520.8872 -6.3541 -4.6794 -4.5736 -0.0009 -0.0008 Low frequencies --- 0.0007 65.8821 111.0621 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1848729 6.7615283 5.4591829 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 -- -520.8872 65.8717 111.0614 Red. masses -- 7.0580 3.4207 2.2868 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5117 0.3408 1.2888 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 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 3 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 4 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 5 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 6 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 9 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 10 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 11 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 12 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 13 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 14 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 15 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 16 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 19 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 20 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 21 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8676 162.6311 167.5914 Red. masses -- 4.4015 2.6032 4.6603 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0364 1.0822 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 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 3 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 4 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 5 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 6 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 7 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 9 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 10 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 11 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 12 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 13 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 14 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 15 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 16 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 19 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 20 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 21 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5572 264.5566 391.1331 Red. masses -- 4.1726 4.1080 3.2717 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5622 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 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 3 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 4 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 5 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 6 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 8 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 9 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 10 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 11 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 12 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 13 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 14 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 15 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 16 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 18 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 19 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 20 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 21 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 10 11 12 A A A Frequencies -- 527.5240 549.2833 582.5634 Red. masses -- 3.2829 5.4811 3.8354 Frc consts -- 0.5383 0.9743 0.7669 IR Inten -- 3.0225 0.0083 1.1342 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 6 0.01 0.02 0.01 -0.16 0.21 -0.14 -0.03 -0.01 0.00 3 6 -0.01 0.02 -0.01 0.16 0.21 0.14 0.03 -0.01 0.00 4 6 -0.09 -0.02 0.05 0.08 -0.06 0.16 0.07 0.03 -0.04 5 6 0.23 0.03 -0.08 0.07 -0.18 0.20 -0.12 0.03 0.02 6 6 -0.23 0.03 0.08 -0.07 -0.18 -0.20 0.12 0.03 -0.03 7 1 -0.04 0.00 0.02 0.09 -0.07 0.09 -0.04 0.03 -0.02 8 1 0.07 0.03 0.20 -0.17 0.13 -0.06 -0.06 -0.02 -0.16 9 1 -0.07 0.03 -0.20 0.17 0.13 0.06 0.06 -0.02 0.16 10 1 0.04 0.00 -0.02 -0.09 -0.07 -0.09 0.04 0.03 0.02 11 1 0.52 0.08 -0.21 0.04 -0.02 0.31 -0.28 0.00 0.09 12 1 -0.52 0.08 0.21 -0.04 -0.02 -0.31 0.28 0.00 -0.09 13 6 -0.12 -0.01 0.10 -0.01 0.02 0.02 -0.20 -0.01 0.22 14 6 0.12 -0.01 -0.10 0.01 0.02 -0.02 0.20 -0.01 -0.22 15 1 -0.05 -0.05 0.03 -0.01 0.04 0.03 -0.36 0.05 0.34 16 1 0.05 -0.05 -0.03 0.01 0.04 -0.03 0.36 0.05 -0.34 17 1 -0.13 0.05 -0.01 -0.25 0.16 -0.18 0.10 -0.03 0.01 18 1 0.13 0.05 0.01 0.25 0.16 0.18 -0.10 -0.03 -0.01 19 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 20 8 0.03 -0.01 -0.05 0.02 0.01 -0.01 0.04 -0.01 -0.09 21 8 -0.03 -0.01 0.05 -0.02 0.01 0.01 -0.04 -0.01 0.09 22 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 23 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3776 700.9872 744.6249 Red. masses -- 5.4914 1.1696 6.5806 Frc consts -- 1.1546 0.3386 2.1498 IR Inten -- 2.4058 19.8445 1.5305 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 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 3 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 4 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 5 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 6 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 7 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 8 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 9 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 10 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 11 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 12 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 13 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 14 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 15 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 16 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 19 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 20 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 21 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1920 817.5797 818.3682 Red. masses -- 1.1467 1.6021 1.5541 Frc consts -- 0.4123 0.6309 0.6132 IR Inten -- 15.4410 0.9994 26.5753 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 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 3 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 4 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 5 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 6 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 7 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 8 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 9 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 10 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 11 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 12 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 13 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 14 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 15 1 0.38 -0.18 -0.33 0.00 -0.02 0.04 -0.40 0.20 0.48 16 1 0.38 0.18 -0.33 0.00 -0.02 -0.04 0.40 0.20 -0.48 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 21 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5925 849.3869 866.8465 Red. masses -- 1.9910 1.6200 3.8489 Frc consts -- 0.8230 0.6886 1.7040 IR Inten -- 0.6360 1.7948 11.9615 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 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 3 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 4 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 5 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 6 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 9 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 10 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 11 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 12 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 13 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 14 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 15 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 16 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8641 961.4532 961.7340 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6570 0.1788 0.7964 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 -0.02 -0.10 0.00 2 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 3 6 0.10 -0.04 0.11 0.02 0.03 0.01 0.07 0.04 0.01 4 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.01 -0.10 0.00 5 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 6 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 8 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 9 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 10 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 11 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 12 1 -0.10 -0.23 0.24 -0.31 0.09 0.13 -0.53 0.12 0.32 13 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 14 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 15 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 16 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.01 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 18 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1097 1008.1309 1016.8880 Red. masses -- 3.5435 1.7772 5.8214 Frc consts -- 1.9729 1.0642 3.5467 IR Inten -- 62.0257 6.3555 2.3027 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 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 3 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 4 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 5 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 6 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 7 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 8 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 9 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 10 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 11 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 12 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 13 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 14 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 15 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 16 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 17 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 18 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 19 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 20 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 21 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 22 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 23 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9386 1051.8541 1072.3519 Red. masses -- 2.8541 2.0157 1.8902 Frc consts -- 1.7665 1.3140 1.2807 IR Inten -- 4.6109 5.3943 82.5730 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 6 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 3 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 4 6 0.04 -0.14 -0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 5 6 0.01 -0.12 0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 6 6 0.01 0.12 0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 7 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 8 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 9 1 -0.04 0.18 -0.05 0.21 0.05 0.40 0.05 -0.14 0.04 10 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 11 1 0.17 -0.11 0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 12 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 13 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 14 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 15 1 -0.05 0.10 0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 16 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 17 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 18 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 19 6 0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 0.01 20 8 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 21 8 0.01 -0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 22 1 0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2228 1111.3624 1163.9590 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0760 1.2708 1.2019 IR Inten -- 1.4105 4.7940 9.4330 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 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 5 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 7 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 9 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 10 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 11 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 12 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 13 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 14 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 15 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 16 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 17 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 18 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 19 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 20 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 21 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 22 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 34 35 36 A A A Frequencies -- 1187.6602 1191.3284 1198.8681 Red. masses -- 1.1786 1.1627 1.9792 Frc consts -- 0.9795 0.9723 1.6760 IR Inten -- 65.1135 0.0072 235.8755 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 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.02 0.04 0.06 -0.01 0.00 0.00 5 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 6 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 7 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 8 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 9 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 10 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 0.13 0.01 0.19 11 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.12 12 1 0.06 -0.37 0.22 0.06 -0.36 0.21 -0.03 0.21 -0.12 13 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 14 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 15 1 0.03 0.06 0.07 -0.03 0.00 0.01 0.37 0.35 0.20 16 1 0.03 -0.06 0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 17 1 0.14 0.28 0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 18 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 19 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 20 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 21 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 22 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 23 1 0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5525 1233.9209 1290.5915 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3202 4.8093 3.6961 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 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 3 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 4 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 9 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 10 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 11 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 12 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 13 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 14 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 15 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 16 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 17 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 18 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 19 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1305.0159 1324.0157 1370.2895 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5262 9.8589 0.9090 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 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 3 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 4 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 7 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 9 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 10 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 11 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 12 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 13 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 14 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 15 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 16 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1399 1459.6521 1461.2740 Red. masses -- 1.5824 1.3464 2.8439 Frc consts -- 1.8408 1.6901 3.5779 IR Inten -- 2.7880 5.4399 58.7650 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 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 3 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 4 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 5 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 6 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 7 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 8 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 9 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 10 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 11 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 12 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 13 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 14 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 15 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 16 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 20 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 21 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5604 1518.1610 1539.0069 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6967 0.8048 9.8885 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 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 3 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 4 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 5 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 6 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 7 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 8 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 9 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 10 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 11 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 12 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 13 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 14 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 15 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 16 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9741 1573.4822 1613.1535 Red. masses -- 2.7005 1.2332 3.8026 Frc consts -- 3.9167 1.7989 5.8302 IR Inten -- 18.6371 1.2163 1.7830 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 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 3 6 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.03 4 6 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 -0.08 -0.09 -0.21 5 6 0.02 0.19 0.09 0.00 0.05 0.02 0.07 0.12 0.21 6 6 0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 0.12 -0.21 7 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 -0.24 8 1 0.06 -0.04 0.26 0.01 0.00 0.06 -0.03 0.05 -0.13 9 1 0.06 0.04 0.26 0.01 0.00 0.06 0.03 0.05 0.13 10 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 0.24 11 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 12 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 13 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 14 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 15 1 0.08 0.05 0.13 0.04 0.02 0.04 0.02 -0.01 -0.02 16 1 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.02 -0.01 0.02 17 1 0.31 -0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 18 1 0.31 0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 19 6 -0.06 0.00 -0.03 0.08 0.00 0.03 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.23 0.00 0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 0.38 0.00 -0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7222 3016.5013 3032.3281 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6999 36.2173 76.5012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 3 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 9 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.41 18 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.16 0.42 19 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4161 3058.2819 3111.4384 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2502 IR Inten -- 3.7230 54.7764 40.9735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 3 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.35 0.13 0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 9 1 0.36 0.13 -0.09 0.42 0.15 -0.10 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 1 -0.11 -0.21 0.54 0.10 0.19 -0.49 0.00 0.00 0.00 18 1 0.11 -0.20 -0.53 0.10 -0.19 -0.49 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3517 3163.3295 3182.8017 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0012 2.4069 29.6893 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 6 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 7 1 0.08 0.62 -0.03 0.09 0.67 -0.03 -0.04 -0.31 0.02 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.09 0.62 0.03 0.09 -0.66 -0.03 0.04 -0.31 -0.02 11 1 0.13 -0.16 0.24 -0.08 0.10 -0.16 0.26 -0.31 0.49 12 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 18 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6335 3240.2356 3259.6182 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2850 0.3583 8.2266 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 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 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 14 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 15 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 16 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.900311806.431531945.93124 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00001 Z -0.02684 -0.00001 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): 1.95339 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.2 (Joules/Mol) 121.38747 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.79 189.73 233.99 241.13 (Kelvin) 334.60 380.64 562.75 758.99 790.30 838.18 859.49 1008.56 1071.35 1123.96 1176.31 1177.45 1205.11 1222.08 1247.20 1332.11 1383.32 1383.72 1398.65 1450.47 1463.07 1474.66 1513.38 1542.87 1554.20 1599.00 1674.68 1708.78 1714.05 1724.90 1744.59 1775.33 1856.87 1877.62 1904.96 1971.54 2021.68 2100.11 2102.44 2134.51 2184.29 2214.28 2257.40 2263.89 2320.97 4268.45 4340.07 4362.84 4364.40 4400.18 4476.66 4547.04 4551.32 4579.34 4602.11 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 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 0.133193D-72 -72.875518 -167.802082 Total V=0 0.126476D+17 16.102008 37.076243 Vib (Bot) 0.280072D-86 -86.552731 -199.295028 Vib (Bot) 1 0.313268D+01 0.495916 1.141889 Vib (Bot) 2 0.184371D+01 0.265694 0.611782 Vib (Bot) 3 0.154526D+01 0.189001 0.435190 Vib (Bot) 4 0.124208D+01 0.094150 0.216787 Vib (Bot) 5 0.120342D+01 0.080418 0.185170 Vib (Bot) 6 0.845973D+00 -0.072644 -0.167268 Vib (Bot) 7 0.732521D+00 -0.135180 -0.311263 Vib (Bot) 8 0.458630D+00 -0.338537 -0.779511 Vib (Bot) 9 0.303868D+00 -0.517315 -1.191163 Vib (Bot) 10 0.285901D+00 -0.543785 -1.252111 Vib (Bot) 11 0.260900D+00 -0.583526 -1.343618 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265947D+03 2.424795 5.583297 Vib (V=0) 1 0.367233D+01 0.564942 1.300827 Vib (V=0) 2 0.241031D+01 0.382073 0.879755 Vib (V=0) 3 0.212414D+01 0.327182 0.753365 Vib (V=0) 4 0.183894D+01 0.264568 0.609190 Vib (V=0) 5 0.180316D+01 0.256034 0.589541 Vib (V=0) 6 0.148269D+01 0.171049 0.393855 Vib (V=0) 7 0.138690D+01 0.142044 0.327069 Vib (V=0) 8 0.117848D+01 0.071324 0.164230 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106398D+01 0.026932 0.062013 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645110D+06 5.809633 13.377175 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004966 -0.000001797 0.000002300 2 6 -0.000001720 0.000002053 -0.000002716 3 6 -0.000002004 -0.000002274 -0.000001985 4 6 0.000002866 0.000002750 0.000001687 5 6 0.000000663 -0.000004440 -0.000002869 6 6 -0.000002483 0.000003602 -0.000002551 7 1 0.000001320 -0.000000309 -0.000000046 8 1 -0.000000428 0.000000604 -0.000001238 9 1 -0.000000210 -0.000000405 -0.000000737 10 1 0.000001564 -0.000000177 0.000000448 11 1 0.000001718 -0.000000091 0.000000061 12 1 0.000001049 0.000000167 -0.000000242 13 6 -0.000000093 0.000005403 0.000001443 14 6 -0.000003791 -0.000001175 -0.000006020 15 1 -0.000000691 -0.000000539 0.000001463 16 1 0.000000096 0.000000687 0.000002418 17 1 -0.000001107 0.000000535 -0.000001195 18 1 -0.000000623 -0.000000828 -0.000000941 19 6 0.000001238 0.000001824 0.000001975 20 8 -0.000002576 -0.000003609 0.000002939 21 8 -0.000002034 -0.000003054 0.000002986 22 1 0.000001735 -0.000000150 0.000001162 23 1 0.000000546 0.000001226 0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006020 RMS 0.000002122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003449 RMS 0.000000839 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 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01925 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09060 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19475 Eigenvalues --- 0.24538 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33248 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40585 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R13 R4 D69 D67 D76 1 -0.56946 -0.56943 0.17308 -0.17307 -0.15254 D73 D43 D10 D34 D1 1 0.15253 -0.12040 0.12039 0.11463 -0.11462 Angle between quadratic step and forces= 77.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008438 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34850 0.00000 0.00000 -0.00017 -0.00017 4.34832 R5 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34831 0.00000 0.00000 0.00001 0.00001 4.34832 R14 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A2 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A3 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A4 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A5 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A6 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A7 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A8 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A9 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A10 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A11 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A12 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A15 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A16 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A17 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A18 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A19 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A20 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A21 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A22 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A23 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A24 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A25 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A31 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A32 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A33 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A34 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22089 A35 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A36 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A37 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86838 A38 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A39 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A40 2.22086 0.00000 0.00000 0.00002 0.00002 2.22089 A41 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A43 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A44 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A45 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A46 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A48 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A49 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A50 1.84724 0.00000 0.00000 -0.00002 -0.00002 1.84721 D1 -0.55054 0.00000 0.00000 0.00007 0.00007 -0.55048 D2 1.55802 0.00000 0.00000 0.00007 0.00007 1.55809 D3 -2.72549 0.00000 0.00000 0.00007 0.00007 -2.72542 D4 3.00525 0.00000 0.00000 0.00009 0.00009 3.00534 D5 -1.16937 0.00000 0.00000 0.00009 0.00009 -1.16928 D6 0.83030 0.00000 0.00000 0.00009 0.00009 0.83039 D7 1.21337 0.00000 0.00000 0.00005 0.00005 1.21342 D8 -2.96125 0.00000 0.00000 0.00005 0.00005 -2.96120 D9 -0.96158 0.00000 0.00000 0.00005 0.00005 -0.96153 D10 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D11 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D12 -2.98720 0.00000 0.00000 -0.00004 -0.00004 -2.98724 D13 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D14 -1.15233 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D15 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D16 -1.12711 0.00000 0.00000 0.00005 0.00005 -1.12706 D17 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D18 -3.12506 0.00000 0.00000 0.00004 0.00004 -3.12502 D19 0.99645 0.00000 0.00000 0.00006 0.00006 0.99651 D20 -3.03992 0.00000 0.00000 0.00005 0.00005 -3.03987 D21 -1.00150 0.00000 0.00000 0.00005 0.00005 -1.00145 D22 3.11060 0.00000 0.00000 0.00006 0.00006 3.11066 D23 -0.92577 0.00000 0.00000 0.00005 0.00005 -0.92572 D24 1.11265 0.00000 0.00000 0.00005 0.00005 1.11270 D25 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D26 2.09741 0.00000 0.00000 -0.00009 -0.00009 2.09732 D27 -2.16723 0.00000 0.00000 -0.00009 -0.00009 -2.16732 D28 -2.09724 0.00000 0.00000 -0.00008 -0.00008 -2.09732 D29 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D30 2.01864 0.00000 0.00000 -0.00009 -0.00009 2.01855 D31 2.16739 0.00000 0.00000 -0.00008 -0.00008 2.16732 D32 -2.01846 0.00000 0.00000 -0.00009 -0.00009 -2.01855 D33 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D34 0.55043 0.00000 0.00000 0.00004 0.00004 0.55048 D35 -3.00534 0.00000 0.00000 0.00001 0.00001 -3.00534 D36 -1.21349 0.00000 0.00000 0.00006 0.00006 -1.21342 D37 -1.55814 0.00000 0.00000 0.00005 0.00005 -1.55809 D38 1.16927 0.00000 0.00000 0.00002 0.00002 1.16928 D39 2.96112 0.00000 0.00000 0.00007 0.00007 2.96120 D40 2.72538 0.00000 0.00000 0.00005 0.00005 2.72543 D41 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D42 0.96146 0.00000 0.00000 0.00007 0.00007 0.96153 D43 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D44 2.81021 0.00000 0.00000 -0.00003 -0.00003 2.81018 D45 2.98720 0.00000 0.00000 0.00004 0.00004 2.98724 D46 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D47 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D48 -1.73966 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D49 1.12702 0.00000 0.00000 0.00004 0.00004 1.12706 D50 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D51 3.12500 0.00000 0.00000 0.00001 0.00001 3.12502 D52 -0.99656 0.00000 0.00000 0.00005 0.00005 -0.99651 D53 3.03983 0.00000 0.00000 0.00004 0.00004 3.03987 D54 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D55 -3.11070 0.00000 0.00000 0.00005 0.00005 -3.11066 D56 0.92569 0.00000 0.00000 0.00003 0.00003 0.92572 D57 -1.11272 0.00000 0.00000 0.00002 0.00002 -1.11270 D58 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D59 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D60 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D63 1.77293 0.00000 0.00000 -0.00008 -0.00008 1.77285 D64 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D65 -1.77276 0.00000 0.00000 -0.00009 -0.00009 -1.77285 D66 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D67 2.59246 0.00000 0.00000 -0.00006 -0.00006 2.59239 D68 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D69 -2.59235 0.00000 0.00000 -0.00004 -0.00004 -2.59240 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 2.16047 0.00000 0.00000 0.00019 0.00019 2.16065 D72 0.18703 0.00000 0.00000 0.00014 0.00014 0.18717 D73 -2.47194 0.00000 0.00000 0.00020 0.00020 -2.47174 D74 -2.16055 0.00000 0.00000 -0.00010 -0.00010 -2.16065 D75 -0.18702 0.00000 0.00000 -0.00015 -0.00015 -0.18717 D76 2.47184 0.00000 0.00000 -0.00010 -0.00010 2.47174 D77 -0.30121 0.00000 0.00000 -0.00023 -0.00023 -0.30144 D78 1.78350 0.00000 0.00000 -0.00025 -0.00025 1.78325 D79 -2.37581 0.00000 0.00000 -0.00023 -0.00023 -2.37604 D80 0.30120 0.00000 0.00000 0.00024 0.00024 0.30144 D81 -1.78350 0.00000 0.00000 0.00026 0.00026 -1.78325 D82 2.37579 0.00000 0.00000 0.00024 0.00024 2.37604 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-9.939236D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,13) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,14) 2.301 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3834 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R19 R(13,20) 1.3928 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R21 R(14,21) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4205 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(19,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6684 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.9492 -DE/DX = 0.0 ! ! A3 A(2,1,13) 94.1902 -DE/DX = 0.0 ! ! A4 A(6,1,7) 119.0009 -DE/DX = 0.0 ! ! A5 A(6,1,13) 97.3175 -DE/DX = 0.0 ! ! A6 A(7,1,13) 99.4785 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8254 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.058 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.165 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1842 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.9628 -DE/DX = 0.0 ! ! A12 A(8,2,17) 105.3236 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8251 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.1844 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.963 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0588 -DE/DX = 0.0 ! ! A17 A(4,3,18) 110.1643 -DE/DX = 0.0 ! ! A18 A(9,3,18) 105.3235 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.6695 -DE/DX = 0.0 ! ! A20 A(3,4,10) 115.9486 -DE/DX = 0.0 ! ! A21 A(3,4,14) 94.1903 -DE/DX = 0.0 ! ! A22 A(5,4,10) 119.0007 -DE/DX = 0.0 ! ! A23 A(5,4,14) 97.3175 -DE/DX = 0.0 ! ! A24 A(10,4,14) 99.4775 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5408 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.131 -DE/DX = 0.0 ! ! A27 A(6,5,11) 119.762 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5412 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1311 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.7618 -DE/DX = 0.0 ! ! A31 A(1,13,14) 107.048 -DE/DX = 0.0 ! ! A32 A(1,13,15) 88.582 -DE/DX = 0.0 ! ! A33 A(1,13,20) 102.2623 -DE/DX = 0.0 ! ! A34 A(14,13,15) 127.2484 -DE/DX = 0.0 ! ! A35 A(14,13,20) 108.9519 -DE/DX = 0.0 ! ! A36 A(15,13,20) 116.462 -DE/DX = 0.0 ! ! A37 A(4,14,13) 107.0523 -DE/DX = 0.0 ! ! A38 A(4,14,16) 88.5822 -DE/DX = 0.0 ! ! A39 A(4,14,21) 102.2639 -DE/DX = 0.0 ! ! A40 A(13,14,16) 127.2461 -DE/DX = 0.0 ! ! A41 A(13,14,21) 108.9517 -DE/DX = 0.0 ! ! A42 A(16,14,21) 116.4612 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.2927 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.891 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.5604 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.8907 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.5614 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.5826 -DE/DX = 0.0 ! ! A49 A(13,20,19) 105.8393 -DE/DX = 0.0 ! ! A50 A(14,21,19) 105.8388 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.5437 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 89.2681 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -156.1593 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 172.1882 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -67.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 47.5726 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 69.5212 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -169.667 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -55.0944 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.2876 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -161.0113 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -171.1538 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -5.4528 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) -66.0235 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 99.6775 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) -64.5787 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) 64.1544 -DE/DX = 0.0 ! ! D18 D(2,1,13,20) -179.0527 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) 57.0924 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) -174.1745 -DE/DX = 0.0 ! ! D21 D(6,1,13,20) -57.3816 -DE/DX = 0.0 ! ! D22 D(7,1,13,14) 178.2243 -DE/DX = 0.0 ! ! D23 D(7,1,13,15) -53.0426 -DE/DX = 0.0 ! ! D24 D(7,1,13,20) 63.7503 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0042 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.1725 -DE/DX = 0.0 ! ! D27 D(1,2,3,18) -124.1732 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.1632 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0051 -DE/DX = 0.0 ! ! D30 D(8,2,3,18) 115.6594 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) 124.1826 -DE/DX = 0.0 ! ! D32 D(17,2,3,9) -115.6491 -DE/DX = 0.0 ! ! D33 D(17,2,3,18) 0.0052 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 31.5376 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -172.1935 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) -69.5276 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -89.2748 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 66.994 -DE/DX = 0.0 ! ! D39 D(9,3,4,14) 169.6599 -DE/DX = 0.0 ! ! D40 D(18,3,4,5) 156.1527 -DE/DX = 0.0 ! ! D41 D(18,3,4,10) -47.5785 -DE/DX = 0.0 ! ! D42 D(18,3,4,14) 55.0875 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -33.2869 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 161.0132 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 171.1538 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 5.4539 -DE/DX = 0.0 ! ! D47 D(14,4,5,6) 66.0247 -DE/DX = 0.0 ! ! D48 D(14,4,5,11) -99.6752 -DE/DX = 0.0 ! ! D49 D(3,4,14,13) 64.5734 -DE/DX = 0.0 ! ! D50 D(3,4,14,16) -64.1582 -DE/DX = 0.0 ! ! D51 D(3,4,14,21) 179.0495 -DE/DX = 0.0 ! ! D52 D(5,4,14,13) -57.0988 -DE/DX = 0.0 ! ! D53 D(5,4,14,16) 174.1695 -DE/DX = 0.0 ! ! D54 D(5,4,14,21) 57.3773 -DE/DX = 0.0 ! ! D55 D(10,4,14,13) -178.2303 -DE/DX = 0.0 ! ! D56 D(10,4,14,16) 53.0381 -DE/DX = 0.0 ! ! D57 D(10,4,14,21) -63.7542 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0009 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -165.7542 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 165.7549 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! ! D62 D(1,13,14,4) 0.0034 -DE/DX = 0.0 ! ! D63 D(1,13,14,16) 101.5812 -DE/DX = 0.0 ! ! D64 D(1,13,14,21) -109.8883 -DE/DX = 0.0 ! ! D65 D(15,13,14,4) -101.5716 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) 0.0062 -DE/DX = 0.0 ! ! D67 D(15,13,14,21) 148.5368 -DE/DX = 0.0 ! ! D68 D(20,13,14,4) 109.8912 -DE/DX = 0.0 ! ! D69 D(20,13,14,16) -148.531 -DE/DX = 0.0 ! ! D70 D(20,13,14,21) -0.0004 -DE/DX = 0.0 ! ! D71 D(1,13,20,19) 123.7856 -DE/DX = 0.0 ! ! D72 D(14,13,20,19) 10.7161 -DE/DX = 0.0 ! ! D73 D(15,13,20,19) -141.6318 -DE/DX = 0.0 ! ! D74 D(4,14,21,19) -123.7904 -DE/DX = 0.0 ! ! D75 D(13,14,21,19) -10.7154 -DE/DX = 0.0 ! ! D76 D(16,14,21,19) 141.6261 -DE/DX = 0.0 ! ! D77 D(21,19,20,13) -17.2579 -DE/DX = 0.0 ! ! D78 D(22,19,20,13) 102.1868 -DE/DX = 0.0 ! ! D79 D(23,19,20,13) -136.1238 -DE/DX = 0.0 ! ! D80 D(20,19,21,14) 17.2576 -DE/DX = 0.0 ! ! D81 D(22,19,21,14) -102.1873 -DE/DX = 0.0 ! ! D82 D(23,19,21,14) 136.1229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C9H12O2|HZ4315|22- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,1.1362315853,-1.3658126314,0.29 19610013|C,2.0849442306,-0.7758691014,-0.7307856393|C,2.0834424014,0.7 817967213,-0.7285517868|C,1.1336683008,1.3669678862,0.2959520992|C,0.8 810789761,0.7043281731,1.4830314567|C,0.8823937867,-0.7071166447,1.480 9643432|H,0.996943772,-2.4448158753,0.2460109834|H,3.0977104983,-1.136 2664406,-0.503598416|H,3.095530663,1.1434959526,-0.5004201962|H,0.9923 699134,2.4458408854,0.2531598731|H,0.4627917092,1.2423225121,2.3299881 09|H,0.4651140962,-1.2483643862,2.3263445749|C,-0.7579728778,-0.691210 6304,-0.8270018419|C,-0.7592415986,0.6921787921,-0.8248885504|H,-0.476 7220031,-1.3442516477,-1.6417812874|H,-0.4792701073,1.3481880606,-1.63 77256364|H,1.8549788269,-1.1675947903,-1.7307729247|H,1.8526283635,1.1 759488429,-1.7273911261|C,-2.5560000496,-0.002933966,0.3268380796|O,-1 .7739165618,-1.1457822259,0.0104019716|O,-1.776028265,1.1423244115,0.0 138968421|H,-3.4820485779,-0.0028676344,-0.2751714257|H,-2.7916610821, -0.0047942637,1.3947144964||Version=EM64W-G09RevD.01|State=1-A|HF=-500 .4905865|RMSD=4.121e-009|RMSF=2.122e-006|ZeroPoint=0.1934432|Thermal=0 .2029312|Dipole=0.0372204,0.0006635,-0.4277617|DipoleDeriv=0.1638892,- 0.1541964,-0.0523161,-0.0069047,0.1158748,0.0170234,0.0272401,0.000993 7,0.0092974,0.1020068,0.0003074,0.0653972,-0.0065294,-0.0028344,0.0130 609,-0.0165118,0.1017789,0.1836944,0.1019974,-0.0002987,0.0654276,0.00 67714,-0.0024838,-0.0134801,-0.0162846,-0.1023465,0.1833518,0.1635845, 0.1544279,-0.0518192,0.0069454,0.1162388,-0.0167902,0.0272692,-0.00066 67,0.00926,-0.1671059,-0.2045453,-0.1123577,0.0348991,-0.0101179,0.014 3683,-0.1770837,0.0388168,-0.0269641,-0.1674109,0.2045687,-0.1117082,- 0.0346897,-0.0096403,-0.0145444,-0.1770606,-0.0391084,-0.0270871,0.031 2682,0.0119605,0.0278408,-0.0152519,-0.1377803,0.0023925,0.0345325,0.0 158915,0.0364744,-0.200762,0.1139802,0.0079207,0.0152227,0.0251646,0.0 140022,0.0081572,-0.0123115,0.019839,-0.2005064,-0.1144271,0.007627,-0 .0156904,0.0249169,-0.013965,0.0081066,0.0123483,0.0198414,0.0312674,- 0.0117196,0.0278127,0.0154677,-0.1377204,-0.0028495,0.0346081,-0.01633 ,0.0364188,0.0693076,0.0478959,0.1147811,0.0157859,0.0110728,-0.063971 4,0.0492832,-0.0621803,-0.0564211,0.0694239,-0.0481237,0.1145194,-0.01 58206,0.0105832,0.0643859,0.0491192,0.0624723,-0.0560592,0.694948,0.24 94517,-0.0511121,0.5404627,0.1351636,0.0135994,-0.4504497,-0.1136262,0 .1045675,0.6963465,-0.2482155,-0.0518562,-0.5380324,0.1333799,-0.01359 76,-0.452235,0.1128665,0.1049159,0.0063594,-0.0444146,0.016459,-0.0023 236,0.0618687,-0.0382426,0.0269733,-0.0930352,-0.0373502,0.0062802,0.0 442664,0.0165281,0.0021546,0.0615558,0.0385831,0.026814,0.0933951,-0.0 36975,0.0292011,-0.04413,-0.0742948,-0.0095925,-0.0194346,-0.059582,0. 0297156,-0.1044087,-0.147508,0.0290958,0.0444507,-0.0743069,0.0096097, -0.0198108,0.0598055,0.029528,0.1048321,-0.1470318,1.3107607,0.0007229 ,-0.0510734,0.0010272,0.6170021,0.0000876,-0.2743278,-0.0001011,0.5110 186,-1.1983161,-0.0219864,0.1163544,-0.037363,-0.5102607,-0.0630744,0. 6440015,0.1068808,-0.2328315,-1.1983707,0.0203177,0.1163477,0.0341206, -0.5100068,0.062437,0.6442038,-0.1064968,-0.2330107,-0.3246893,-0.0002 183,-0.0657017,-0.0000268,0.0166847,0.0000862,-0.1847048,-0.0000276,-0 .0771643,-0.0485751,-0.0000743,-0.0004698,-0.0002418,0.030584,0.000265 3,0.1091057,0.0003629,-0.1402761|Polar=113.4443362,0.0144468,96.187372 4,1.2144723,0.0026019,95.1309402|PG=C01 [X(C9H12O2)]|NImag=1||0.226306 73,0.06247018,0.66673408,-0.20003964,0.13096129,0.51007997,-0.10993545 ,-0.03268800,0.06808134,0.52673438,-0.03033131,-0.10817739,0.02013125, -0.02297454,0.45846004,0.05819468,0.02848281,-0.12808121,0.03153058,0. 03547507,0.54983877,0.00262834,-0.02047997,0.00117124,-0.07244683,-0.0 0400556,0.00117780,0.52666109,-0.01027470,-0.01678926,0.01131994,0.004 17478,-0.16116051,-0.00322229,0.02301434,0.45875473,-0.00336766,0.0218 0461,0.00727231,0.00118251,0.00299717,-0.08148655,0.03166724,-0.035676 19,0.54961748,-0.01107703,0.00143414,-0.01638730,0.00256950,0.01031983 ,-0.00329548,-0.11004742,0.03015670,0.05833516,0.22652634,-0.00139751, -0.00522312,0.00719295,0.02051076,-0.01663455,-0.02188305,0.03248395,- 0.10791775,-0.02831542,-0.06270838,0.66726294,-0.01637542,-0.00711549, -0.04230527,0.00125183,-0.01138786,0.00717723,0.06821201,-0.01994673,- 0.12822736,-0.19997688,-0.13087197,0.50932278,0.00176398,0.00649088,-0 .01137030,-0.00062308,0.00087818,-0.00277993,-0.00191167,-0.00945351,0 .02103025,-0.07452279,-0.01893190,0.06962280,0.21083446,-0.01594547,-0 .03507325,-0.06846320,0.00162378,-0.00459743,0.00690778,0.00445464,0.0 1842832,-0.00375610,-0.03685252,-0.17345737,0.07889348,-0.04356459,0.6 5073137,0.00453722,-0.02611381,0.02413157,-0.00392879,0.00478798,-0.00 343640,0.00265231,0.00258955,-0.02738032,0.09027960,0.13484194,-0.2962 0111,-0.18740177,0.00757195,0.66740565,-0.07462938,0.01891421,0.069827 42,-0.00192329,0.00935394,0.02105222,-0.00061858,-0.00086246,-0.002769 47,0.00174549,-0.00638819,-0.01151640,-0.06760541,-0.01972311,0.029420 12,0.21067593,0.03677098,-0.17273151,-0.07840412,-0.00450072,0.0184345 7,0.00392812,-0.00160543,-0.00456753,-0.00691531,0.01600495,-0.0353308 7,0.06826668,0.02007742,-0.30415635,-0.03007505,0.04328877,0.65093972, 0.09063876,-0.13431408,-0.29682701,0.00264618,-0.00245059,-0.02737715, -0.00392465,-0.00479870,-0.00346998,0.00453659,0.02594870,0.02440712,0 .02942332,0.02956619,-0.11159784,-0.18726567,-0.00796602,0.66735982,-0 .04163277,-0.03690798,0.00788082,-0.00071293,-0.02140910,-0.00023245,- 0.00272843,0.00216503,0.00398994,0.00007519,0.00195964,0.00097313,0.00 698569,0.00186758,0.00106273,0.00275450,0.00378043,0.00024433,0.039748 18,-0.04126574,-0.32772530,-0.01578060,0.00072153,-0.00833162,-0.00185 306,-0.00102596,0.00068396,0.00121931,-0.00020864,0.00045477,0.0001317 6,-0.00082262,0.00062100,-0.00320408,-0.00206819,-0.01148970,0.0023632 3,0.04381907,0.34646840,0.00800479,-0.00922710,-0.05234997,0.00084514, 0.02070089,0.00255475,0.00290159,0.00149380,-0.00182355,0.00064293,0.0 0060891,-0.00084081,0.00403844,-0.00083588,-0.00475388,-0.00283587,-0. 03126503,0.00337036,-0.00988916,0.01587079,0.05270697,-0.02093596,0.00 453298,0.00269807,-0.26222227,0.07781625,-0.05468688,0.00157421,-0.002 00755,-0.00019409,0.00066481,-0.00050308,0.00120493,0.00025894,0.00223 160,-0.00099116,0.00078976,-0.00345252,-0.00231094,0.00031804,-0.00047 614,0.00017178,0.28606907,-0.01134866,0.00528425,-0.00099011,0.0730098 5,-0.06992699,0.01651194,0.02722540,-0.01570501,0.00633401,-0.00095472 ,-0.00324765,0.00280280,-0.00038016,0.00098078,-0.00098241,-0.00058591 ,-0.00148889,-0.00093203,0.00061075,0.00011182,-0.00029827,-0.07792290 ,0.08320048,0.02395821,-0.00740281,0.00028256,-0.05128332,0.01658857,- 0.06052547,0.00035777,-0.00172464,-0.00012555,-0.00003502,-0.00039321, -0.00123323,-0.00010207,-0.00067883,0.00107059,0.00077546,0.00251725,0 .00125220,-0.00064514,0.00005751,0.00060034,0.05535630,-0.01962910,0.0 6405134,0.00066208,0.00050718,0.00121140,0.00162316,0.00204177,-0.0001 7636,-0.26194303,-0.07803198,-0.05486008,-0.02094598,-0.00459134,0.002 68325,0.00078173,0.00346295,-0.00230230,0.00026232,-0.00222951,-0.0009 9935,-0.00013433,0.00007563,-0.00009616,0.00278899,0.00083931,0.000345 81,0.28578017,0.00096264,-0.00323898,-0.00280663,-0.02719377,-0.015740 03,-0.00637499,-0.07323619,-0.07012360,-0.01663926,0.01122939,0.005272 81,0.00100903,0.00058801,-0.00147688,0.00091967,0.00037902,0.00097249, 0.00098013,-0.00147308,-0.00017816,0.00053855,-0.00083742,0.00125337,0 .00017408,0.07815804,0.08338919,-0.00003278,0.00038749,-0.00124047,0.0 0027622,0.00168110,-0.00013895,-0.05144360,-0.01670921,-0.06061128,0.0 2397796,0.00746424,0.00030496,0.00078135,-0.00252415,0.00124777,-0.000 10225,0.00067884,0.00107559,0.00013259,0.00000945,0.00012781,0.0003437 6,-0.00017481,0.00183210,0.05552336,0.01978361,0.06415410,0.00007846,- 0.00196320,0.00096758,-0.00272577,-0.00218321,0.00398654,-0.00075236,0 .02142381,-0.00017326,-0.04177924,0.03741774,0.00796027,0.00275734,-0. 00375350,0.00023764,0.00698762,-0.00185892,0.00105096,-0.00034045,0.00 021169,-0.00029609,-0.00013708,0.00147256,0.00013674,0.00031850,-0.000 60837,-0.00064691,0.03991378,0.00020610,0.00045366,-0.00012609,0.00101 079,0.00068959,-0.00120478,-0.00070971,-0.00823796,0.00182120,0.041774 43,-0.32764629,0.01498878,0.00210308,-0.01157710,-0.00240651,0.0008227 4,0.00060706,0.00322168,-0.00021147,0.00000574,-0.00011264,-0.00007524 ,-0.00017384,-0.00001008,0.00047605,0.00011108,-0.00006014,-0.04436057 ,0.34639160,0.00064474,-0.00060385,-0.00084296,0.00290696,-0.00148099, -0.00183187,0.00088185,-0.02073140,0.00249982,0.00810916,0.00843625,-0 .05227998,-0.00288796,0.03121620,0.00345479,0.00403902,0.00085909,-0.0 0474218,-0.00029690,0.00011184,0.00008503,-0.00009534,-0.00053943,0.00 012618,0.00017251,0.00029730,0.00060123,-0.00998818,-0.01502875,0.0526 1782,0.00596243,0.00056179,0.00244601,-0.00088614,-0.00069829,-0.00030 065,0.00504440,0.00125512,0.00444039,0.00195855,0.00302231,0.00673525, -0.07799954,0.06161857,0.09287770,0.00130556,-0.00452109,0.00015906,0. 00033887,-0.00013773,0.00011206,-0.00012583,0.00000456,0.00010560,0.00 054743,-0.00050355,-0.00102595,-0.00382990,-0.00114348,-0.00222108,0.0 7291201,-0.00051130,-0.00563287,0.00228344,-0.00019398,-0.00027311,0.0 0037263,0.00104457,-0.00089284,0.00322841,-0.00866973,0.01075270,0.013 35874,0.05690100,-0.12635512,-0.10556988,0.01263885,-0.01133306,-0.027 07199,-0.00007359,-0.00064285,-0.00175390,0.00000275,0.00005781,-0.000 02041,0.00011114,-0.00008390,-0.00019443,-0.00077842,0.00085812,-0.000 67895,-0.06011577,0.13183974,0.00276204,0.00070852,0.00274717,-0.00060 468,0.00040733,0.00010721,-0.00044985,0.00369504,-0.00143958,0.0140286 1,-0.01510481,-0.01555397,0.08945929,-0.10409965,-0.22451959,-0.000908 40,0.00046300,0.00358299,0.00013835,0.00011158,0.00015881,-0.00003174, -0.00010540,0.00004026,0.00026997,-0.00008712,-0.00029169,-0.00168393, -0.00007466,0.00037948,-0.10136081,0.11448416,0.23558812,0.00194815,-0 .00305839,0.00675196,0.00504864,-0.00125713,0.00444308,-0.00088796,0.0 0069806,-0.00029778,0.00596271,-0.00054738,0.00244851,0.00132067,0.004 54439,0.00012218,-0.07777819,-0.06179796,0.09249803,-0.00383364,0.0011 4128,-0.00221917,0.00054677,0.00050776,-0.00102486,-0.00012577,-0.0000 0522,0.00010559,0.00033847,0.00013925,0.00010918,-0.00243173,-0.000336 18,-0.00166829,0.07268747,0.00861236,0.01075783,-0.01326909,-0.0010320 0,-0.00087688,-0.00321853,0.00019463,-0.00026916,-0.00037431,0.0005246 9,-0.00562418,-0.00230332,-0.01261250,-0.01142600,0.02702847,-0.057070 62,-0.12719035,0.10602671,0.00077453,0.00085953,0.00067620,-0.00011081 ,-0.00008401,0.00019313,-0.00000300,0.00005743,0.00002065,0.00007508,- 0.00064725,0.00175177,0.00033420,0.00126503,-0.00030695,0.06030012,0.1 3273482,0.01402585,0.01520805,-0.01554822,-0.00044594,-0.00369434,-0.0 0146001,-0.00060338,-0.00040956,0.00010503,0.00276501,-0.00072783,0.00 273832,-0.00094434,-0.00050850,0.00366068,0.08909714,0.10455020,-0.223 90452,-0.00168185,0.00007293,0.00038164,0.00026944,0.00008822,-0.00029 076,-0.00003193,0.00010539,0.00004065,0.00013877,-0.00011368,0.0001635 8,-0.00166788,0.00030746,0.00003063,-0.10097010,-0.11497321,0.23491636 ,0.03300737,-0.00649750,0.04650217,-0.01797255,0.00200189,-0.00212496, -0.00310188,0.00007714,-0.00131106,0.01060336,-0.00456638,0.02235929,0 .00327794,0.02959720,-0.01066151,-0.00128908,-0.03269029,-0.03265849,- 0.00145070,-0.00063922,-0.00066761,-0.00099584,-0.00114149,0.00037945, -0.00047992,0.00060739,0.00030613,-0.00132771,0.00035187,-0.00058616,- 0.00098487,0.00061123,-0.00048287,-0.00176087,-0.00053166,0.00015582,0 .27170003,-0.04066753,-0.00980312,-0.05318958,0.00570506,0.00068303,0. 00297814,0.00605060,0.00050960,0.00291085,-0.03388182,-0.00435566,-0.0 5107047,-0.00751018,-0.04488887,0.02514854,-0.00323180,0.04099438,0.03 334094,0.00828474,-0.00175377,0.00391677,0.00135335,0.00078336,-0.0010 6046,0.00238066,-0.00094381,-0.00096929,0.00215769,0.00018029,0.000621 70,0.00246179,-0.00014562,0.00160418,0.00271673,0.00023051,0.00147602, 0.00953963,0.69073452,0.02498518,-0.00430537,0.01988914,-0.00112775,-0 .00087722,-0.00080069,-0.00166561,-0.00075521,-0.00116745,0.00969118,- 0.00063012,0.01362590,-0.00304821,0.01648059,-0.01616394,-0.00452030,- 0.02721013,-0.02673297,-0.00175026,0.00020284,-0.00042021,0.00080125,0 .00039823,-0.00037534,-0.00080470,0.00040017,0.00015579,-0.00113960,-0 .00027571,-0.00029587,-0.00085165,0.00029484,-0.00043770,-0.00163084,0 .00034716,-0.00131286,-0.23644906,0.18428715,0.43744872,0.01053139,0.0 0452779,0.02227960,-0.00309040,-0.00007987,-0.00130616,-0.01796206,-0. 00203082,-0.00212436,0.03292676,0.00644252,0.04642754,-0.00135673,0.03 270996,-0.03250597,0.00331860,-0.02947782,-0.01070324,-0.00132270,-0.0 0035298,-0.00058580,-0.00047456,-0.00060752,0.00030247,-0.00099582,0.0 0113749,0.00038090,-0.00143734,0.00064143,-0.00065877,-0.00175681,0.00 052752,0.00016013,-0.00097938,-0.00061145,-0.00048175,-0.05853036,0.05 407272,-0.00423295,0.27171608,0.03387561,-0.00443440,0.05105717,-0.006 05211,0.00050459,-0.00290872,-0.00573630,0.00067520,-0.00297728,0.0406 8049,-0.00988534,0.05319054,0.00316584,0.04107852,-0.03320497,0.007609 86,-0.04480727,-0.02524951,-0.00215685,0.00017646,-0.00062130,-0.00237 751,-0.00095115,0.00096649,-0.00135880,0.00078088,0.00106469,-0.008280 74,-0.00175643,-0.00392267,-0.00271543,0.00023180,-0.00147099,-0.00246 102,-0.00014578,-0.00160432,-0.05352723,-0.34539613,-0.01944135,-0.009 61452,0.69179470,0.00979012,0.00059563,0.01378173,-0.00168519,0.000757 12,-0.00117454,-0.00114613,0.00088008,-0.00080727,0.02510133,0.0042650 6,0.02006081,-0.00456375,0.02740361,-0.02675631,-0.00299451,-0.0165732 9,-0.01628788,-0.00114658,0.00027483,-0.00029696,-0.00081121,-0.000405 06,0.00015745,0.00079810,-0.00039345,-0.00037342,-0.00177473,-0.000209 86,-0.00043259,-0.00163829,-0.00034569,-0.00131824,-0.00085851,-0.0002 9559,-0.00044346,-0.00442950,0.01861986,-0.07933228,-0.23611194,-0.183 95113,0.43634760,-0.00761427,-0.00165035,-0.01212532,0.00067195,-0.000 71308,-0.00278962,0.00081919,-0.00030727,0.00032871,-0.00305712,0.0003 4786,-0.00639236,-0.00185454,-0.00610996,0.00151322,-0.00071999,0.0043 3652,0.00418656,0.00042786,0.00032407,0.00011616,0.00059692,0.00037065 ,0.00053902,0.00012404,0.00012763,-0.00008704,0.00019452,0.00003790,0. 00021902,0.00028427,-0.00000981,0.00020575,0.00023433,0.00017686,0.000 05135,-0.04266973,0.02791953,0.06457857,0.00310960,0.00937906,0.001495 18,0.06336416,0.00335356,0.00172742,0.00404890,-0.00022778,-0.00008670 ,0.00016691,-0.00031865,-0.00010695,-0.00019256,0.00116623,-0.00055440 ,0.00158225,0.00033251,0.00168389,0.00001479,0.00052553,-0.00153740,-0 .00148099,-0.00027353,0.00008419,0.00006309,-0.00010790,-0.00006415,0. 00014443,-0.00009342,0.00005749,0.00013631,-0.00027450,-0.00005880,-0. 00013779,-0.00011464,-0.00001005,-0.00007033,-0.00006093,-0.00001379,0 .00002255,0.04052311,-0.17002375,-0.14678080,0.00876431,-0.00638807,-0 .02157065,-0.04632492,0.16954283,-0.00724787,-0.00107597,-0.01124782,0 .00167161,-0.00031193,0.00035805,0.00049634,-0.00039475,0.00025218,-0. 00192459,0.00036836,-0.00469337,-0.00139863,-0.00472740,0.00127909,-0. 00056505,0.00432484,0.00396939,0.00027002,0.00057704,-0.00000966,0.000 30263,0.00024656,0.00033491,0.00016222,0.00001463,0.00003057,0.0000602 9,0.00001295,0.00009917,0.00019423,0.00002515,0.00016332,0.00033860,0. 00005665,0.00011916,0.08107882,-0.15563955,-0.20497185,-0.00264516,0.0 0945448,0.00794342,-0.07669688,0.15039232,0.21645346,-0.00305446,-0.00 033383,-0.00639075,0.00081818,0.00030796,0.00032922,0.00066997,0.00072 268,-0.00278793,-0.00761369,0.00166919,-0.01211486,-0.00071093,-0.0043 4775,0.00417170,-0.00186528,0.00609937,0.00153141,0.00019410,-0.000038 08,0.00021866,0.00012414,-0.00012729,-0.00008720,0.00059750,-0.0003709 7,0.00053815,0.00042812,-0.00032376,0.00011528,0.00023451,-0.00017656, 0.00005087,0.00028410,0.00000975,0.00020568,0.00314239,-0.00936890,0.0 0142865,-0.04253160,-0.02785964,0.06420658,-0.00141645,0.00032780,-0.0 0094703,0.06318346,-0.00116503,-0.00055150,-0.00158147,0.00031885,-0.0 0010752,0.00019204,0.00022416,-0.00008547,-0.00017331,-0.00334984,0.00 173320,-0.00403275,-0.00052234,-0.00153766,0.00147234,-0.00033467,0.00 168025,-0.00001093,0.00027481,-0.00005873,0.00013774,0.00009309,0.0000 5789,-0.00013639,0.00010819,-0.00006343,-0.00014470,0.00027331,0.00008 615,-0.00006271,0.00006032,-0.00001375,-0.00002287,0.00011462,-0.00000 996,0.00007021,-0.00873799,-0.00646034,0.02153156,-0.04051595,-0.17105 585,0.14700117,-0.00032742,-0.00014701,-0.00080793,0.04634471,0.170617 99,-0.00192696,-0.00035990,-0.00469944,0.00049645,0.00039454,0.0002540 2,0.00167227,0.00031378,0.00035857,-0.00726208,0.00110120,-0.01125856, -0.00055862,-0.00434270,0.00396172,-0.00140841,0.00472643,0.00129320,0 .00006109,-0.00001329,0.00009951,0.00016252,-0.00001425,0.00003013,0.0 0030349,-0.00024723,0.00033381,0.00027204,-0.00057631,-0.00001151,0.00 033893,-0.00005640,0.00011895,0.00019467,-0.00002531,0.00016348,-0.002 65446,-0.00950422,0.00798049,0.08065381,0.15589417,-0.20406668,-0.0009 4936,0.00080757,-0.00062746,-0.07626278,-0.15067215,0.21555466,0.00251 237,0.00961854,0.02232559,-0.06155358,-0.01949303,-0.05373758,-0.00076 044,0.00058428,0.00204338,-0.00016023,0.00074295,0.00002547,0.00012461 ,-0.00016216,-0.00016758,-0.00113028,-0.00280763,0.00274932,0.00044082 ,0.00003087,-0.00102355,-0.00744083,-0.01076069,-0.03018483,0.00033093 ,-0.00061891,0.00033891,-0.00016684,0.00010257,0.00001794,0.00000449,0 .00003240,-0.00004427,-0.00062313,0.00059616,0.00092569,-0.00009844,-0 .00013150,0.00286444,-0.00015688,0.00036291,-0.00037459,-0.00036265,-0 .00040743,-0.00049388,-0.00019239,0.00005498,0.00000352,0.06775448,0.0 0491960,0.00627393,0.01023742,-0.01985370,-0.08081846,-0.07968148,-0.0 0680108,-0.01167591,-0.02634108,-0.00175430,-0.00324602,0.00061313,0.0 0012040,-0.00101981,0.00064184,-0.00222561,0.00074958,0.00198487,0.000 53028,0.00040319,-0.00038378,0.00183238,0.00372016,0.00919452,0.000141 94,-0.00399623,-0.00061660,0.00056096,-0.00056679,-0.00092715,0.000114 37,0.00012139,-0.00002082,-0.00046557,0.00029995,0.00033794,0.00008062 ,-0.00012017,0.00042512,-0.00012487,0.00008119,-0.00039262,0.00036282, 0.00011214,0.00003484,0.00001835,-0.00009172,0.00000637,0.02234067,0.0 8814343,-0.00288476,-0.00847718,-0.02097523,-0.05183975,-0.08103191,-0 .25693453,-0.00020571,0.00233450,0.00264236,0.00071155,-0.00014617,0.0 0062237,-0.00025864,0.00110206,0.00052598,0.00174494,0.00391987,-0.002 61465,0.00033928,0.00041398,0.00065348,-0.00336039,-0.00241495,-0.0077 4884,0.00070052,0.00006216,0.00040328,-0.00028717,-0.00003968,-0.00020 310,-0.00011629,-0.00012305,-0.00004738,0.00119707,-0.00083772,-0.0006 3154,-0.00210365,-0.00027112,-0.00029592,-0.00062121,-0.00072886,-0.00 003374,0.00156485,-0.00006190,0.00085826,0.00005623,-0.00005604,0.0002 2915,0.05484003,0.08499622,0.28119266,-0.00016191,-0.00073691,0.000024 39,-0.00077265,-0.00056840,0.00199121,-0.06163866,0.01969121,-0.053852 30,0.00254151,-0.00968870,0.02231519,-0.00113980,0.00279534,0.00276112 ,0.00012454,0.00016494,-0.00016572,-0.00016562,-0.00010181,0.00001580, 0.00033027,0.00062646,0.00033956,-0.00746107,0.01082569,-0.03013602,0. 00044180,-0.00002775,-0.00102420,-0.00062282,-0.00060053,0.00092451,0. 00000478,-0.00003248,-0.00004440,-0.00015660,-0.00036210,-0.00037664,- 0.00009923,0.00012309,0.00286659,-0.00019231,-0.00005516,0.00000340,-0 .00036260,0.00040818,-0.00049246,0.00142633,0.00027572,0.00032844,0.06 785214,0.00175786,-0.00324151,-0.00062379,0.00682645,-0.01173265,0.026 30251,0.02004656,-0.08120468,0.08007828,-0.00491946,0.00625094,-0.0101 1491,0.00221676,0.00077634,-0.00196978,-0.00011756,-0.00101481,-0.0006 4659,-0.00055917,-0.00057077,0.00092589,-0.00013582,-0.00399794,0.0006 0479,-0.00184513,0.00375691,-0.00921961,-0.00053111,0.00040209,0.00038 122,0.00046033,0.00029822,-0.00033345,-0.00011425,0.00012069,0.0000212 1,0.00012615,0.00007750,0.00039227,-0.00007440,-0.00011930,-0.00041953 ,-0.00001880,-0.00009206,-0.00000737,-0.00036812,0.00011203,-0.0000378 6,-0.00027658,0.00146279,0.00022351,-0.02254604,0.08854552,0.00071657, 0.00013656,0.00062078,-0.00018134,-0.00237602,0.00271088,-0.05195637,0 .08143312,-0.25645896,-0.00291609,0.00855050,-0.02098231,0.00175837,-0 .00390717,-0.00263189,-0.00025698,-0.00110676,0.00052102,-0.00028886,0 .00003816,-0.00020037,0.00070027,-0.00007367,0.00040514,-0.00337045,0. 00244051,-0.00776546,0.00033859,-0.00041410,0.00065332,0.00119695,0.00 084271,-0.00063005,-0.00011681,0.00012332,-0.00004694,-0.00062213,0.00 072809,-0.00003041,-0.00210484,0.00026791,-0.00029660,0.00005608,0.000 05521,0.00022937,0.00156404,0.00006244,0.00085861,0.00032809,-0.000225 34,0.00230818,0.05495803,-0.08543977,0.28069009,-0.00263585,0.00030959 ,-0.00115726,-0.00036979,0.00014447,0.00062629,-0.00037028,-0.00014788 ,0.00062456,-0.00264147,-0.00031034,-0.00115812,0.00019350,-0.00219555 ,0.00119053,0.00018854,0.00219242,0.00118985,0.00029540,-0.00000254,0. 00004369,0.00031649,-0.00002043,-0.00016677,0.00031543,0.00002214,-0.0 0016592,0.00029621,0.00000361,0.00004388,-0.00009261,0.00007384,-0.000 06109,-0.00009300,-0.00007344,-0.00006185,-0.03257890,0.01661043,0.026 09611,-0.03246822,-0.01676366,0.02597858,-0.00062894,-0.00174075,-0.00 173858,-0.00064324,0.00174845,-0.00173087,-0.00028142,-0.00004834,-0.0 0028009,-0.00028165,0.00004889,-0.00027975,0.59343791,-0.00318073,-0.0 0045460,-0.00008401,-0.00037754,0.00044528,-0.00070557,0.00037652,0.00 044394,0.00070980,0.00318001,-0.00045044,0.00007988,-0.00040402,0.0000 0622,-0.00361369,0.00040551,0.00000038,0.00361557,0.00043634,-0.000358 68,0.00008999,-0.00050842,-0.00030283,0.00041180,0.00051066,-0.0003010 1,-0.00041384,-0.00043558,-0.00035946,-0.00009120,-0.00029480,-0.00021 627,-0.00033225,0.00029544,-0.00021798,0.00033227,0.04273163,0.0079327 1,-0.03569177,-0.04289809,0.00766705,0.03583316,-0.00598427,-0.0021362 9,0.00150961,0.00597265,-0.00211069,-0.00151161,-0.00002139,-0.0001391 6,0.00009415,0.00002136,-0.00013833,-0.00009593,0.00024765,0.36736118, -0.00090914,-0.00027965,0.00009582,-0.00015675,0.00006488,-0.00063626, -0.00015545,-0.00006198,-0.00063431,-0.00090024,0.00027650,0.00009677, -0.00051508,-0.00003662,-0.00006757,-0.00051368,0.00003561,-0.00005609 ,0.00013409,-0.00006265,0.00008708,-0.00037528,-0.00013126,0.00028598, -0.00037393,0.00012875,0.00028515,0.00013266,0.00006157,0.00008696,-0. 00015191,-0.00040659,-0.00028319,-0.00015181,0.00040653,-0.00028113,0. 03030083,-0.01502585,-0.02296838,0.03014092,0.01517455,-0.02281268,0.0 0481496,0.00213421,-0.00254295,0.00483719,-0.00212384,-0.00255416,-0.0 0006375,0.00012974,0.00030308,-0.00006340,-0.00013117,0.00030251,-0.02 819848,-0.00048452,0.66746732,-0.01367972,-0.00415990,-0.00275319,-0.0 0255421,0.00161689,-0.00184207,0.00058226,0.00082867,0.00022087,-0.000 49522,0.00059678,-0.00306170,0.00114973,-0.00513614,-0.00079063,-0.002 02604,0.00737651,0.00822790,0.00074416,0.00048327,0.00048495,-0.001761 01,-0.00093558,0.00113128,-0.00001984,-0.00020868,-0.00027711,-0.00002 292,-0.00033132,0.00000582,0.00001389,-0.00043991,-0.00017518,0.000198 08,-0.00011898,-0.00037337,-0.13207598,-0.06811581,0.09432209,-0.02729 152,-0.02027655,0.03234671,-0.01481990,-0.00535955,0.00758149,0.004757 94,-0.00063117,0.00080646,0.00010402,-0.00020868,0.00039620,0.00017937 ,-0.00018943,0.00007348,-0.12822118,0.05222875,0.01753980,0.32119283,0 .00447794,0.00165593,0.00257243,0.00045035,-0.00037104,-0.00076703,-0. 00056662,-0.00021658,-0.00035426,0.00234461,0.00010599,0.00447272,0.00 191663,0.00351366,-0.00161795,0.00075578,-0.00240125,-0.00257866,-0.00 145080,0.00084576,-0.00051635,0.00012423,0.00019253,0.00045505,-0.0003 7710,0.00019172,0.00016687,-0.00015009,0.00031065,-0.00005773,-0.00019 487,0.00004313,-0.00004704,-0.00050573,0.00011903,-0.00063765,-0.03162 820,-0.10801370,0.02111989,-0.02177038,-0.04245602,0.01527063,0.015678 00,0.01139049,-0.00632648,-0.00007200,-0.00395380,-0.00267561,0.000234 90,0.00025152,0.00088990,0.00003980,0.00000943,-0.00011874,0.03530805, -0.14105062,0.00024643,-0.02047839,0.35310131,-0.00212357,-0.00040926, -0.00233302,-0.00008583,-0.00005857,0.00076381,0.00047922,0.00032443,0 .00011371,-0.00384836,-0.00144764,-0.00286655,0.00193698,-0.00103078,0 .00654393,-0.00203351,0.00477757,0.00057568,0.00051212,-0.00060562,-0. 00006403,0.00045634,0.00018689,-0.00024976,0.00036265,-0.00011947,0.00 007220,0.00022291,-0.00002561,-0.00005853,0.00036993,0.00021311,0.0002 7707,0.00029758,-0.00069157,0.00125764,0.07991391,0.04446355,-0.108484 28,0.03870677,0.03070541,-0.01567858,0.01885883,0.01126615,-0.00959210 ,0.00009124,0.00050393,0.00141975,-0.00030404,0.00002628,-0.00029979,- 0.00006161,0.00004961,0.00001181,0.02320801,-0.00609116,-0.07688987,-0 .16341519,-0.04042618,0.18463007,-0.00048935,-0.00058882,-0.00305413,0 .00058271,-0.00082786,0.00021790,-0.00255063,-0.00161603,-0.00184777,- 0.01368030,0.00413951,-0.00273502,-0.00201126,-0.00739945,0.00820130,0 .00114470,0.00513280,-0.00077805,-0.00002383,0.00033068,0.00000663,-0. 00002086,0.00020908,-0.00027618,-0.00176244,0.00092862,0.00113483,0.00 074246,-0.00048478,0.00048255,0.00019681,0.00012034,-0.00037413,0.0000 1267,0.00044037,-0.00017402,-0.02736902,0.02020486,0.03243512,-0.13225 195,0.06777980,0.09455836,0.00475643,0.00064506,0.00080394,-0.01480018 ,0.00528720,0.00758643,0.00017897,0.00018960,0.00007378,0.00010404,0.0 0020727,0.00039834,-0.12805652,-0.05225408,0.01737955,0.02161990,-0.00 865668,-0.00930344,0.32110516,-0.00233348,0.00010929,-0.00446894,0.000 56664,-0.00021712,0.00035369,-0.00045450,-0.00037743,0.00076027,-0.004 50044,0.00166141,-0.00256457,-0.00074883,-0.00240915,0.00258538,-0.001 92707,0.00351146,0.00160659,0.00014872,0.00031126,0.00005878,0.0003756 4,0.00019299,-0.00016701,-0.00012944,0.00019600,-0.00045159,0.00144901 ,0.00084421,0.00051983,0.00050499,0.00011630,0.00063352,0.00019372,0.0 0004481,0.00004605,0.02167887,-0.04223738,-0.01529127,0.03133599,-0.10 762749,-0.02093998,0.00008766,-0.00395891,0.00266106,-0.01578352,0.011 38514,0.00640310,-0.00003932,0.00000960,0.00011889,-0.00023451,0.00025 411,-0.00088768,-0.03535029,-0.14122445,-0.00041258,0.00883725,-0.0606 4359,-0.01632639,0.02091809,0.35292248,-0.00385685,0.00144856,-0.00287 541,0.00048150,-0.00032447,0.00011388,-0.00008745,0.00005502,0.0007661 6,-0.00213641,0.00041660,-0.00233890,-0.00202692,-0.00478913,0.0005691 4,0.00192820,0.00102537,0.00655018,0.00022325,0.00002716,-0.00005824,0 .00036350,0.00012053,0.00007210,0.00045619,-0.00018460,-0.00025164,0.0 0051494,0.00060910,-0.00006080,0.00029771,0.00068882,0.00126153,0.0003 7090,-0.00021314,0.00027664,0.03882765,-0.03071278,-0.01581962,0.08008 318,-0.04431121,-0.10868107,0.00009305,-0.00052042,0.00142697,0.018833 46,-0.01116769,-0.00960741,-0.00006169,-0.00004968,0.00001209,-0.00030 483,-0.00002525,-0.00030244,0.02308733,0.00593679,-0.07687214,-0.00930 646,0.01610085,0.00736741,-0.16341645,0.04063734,0.18487454,0.00029041 ,-0.00033315,0.00093506,-0.00022111,0.00006301,-0.00027531,-0.00022070 ,-0.00006243,-0.00027514,0.00029160,0.00033080,0.00093595,0.00020386,0 .00026407,-0.00022233,0.00020460,-0.00026329,-0.00022149,0.00002354,0. 00001588,0.00000754,-0.00022343,-0.00007773,0.00008895,-0.00022331,0.0 0007690,0.00008900,0.00002335,-0.00001596,0.00000741,-0.00001885,-0.00 003211,-0.00002986,-0.00001883,0.00003213,-0.00002978,0.00091901,0.000 85526,-0.00140803,0.00091198,-0.00084495,-0.00139691,-0.00036730,0.000 09298,-0.00004518,-0.00036544,-0.00009317,-0.00004438,0.00002199,0.000 01013,0.00004360,0.00002205,-0.00001025,0.00004353,-0.20331538,0.00001 442,-0.10499494,-0.01950834,0.01783640,-0.00622520,-0.01940856,-0.0178 3566,-0.00627357,0.23360234,0.00091620,0.00011759,-0.00013764,0.000185 24,-0.00012093,0.00018584,-0.00018534,-0.00012082,-0.00018646,-0.00091 770,0.00011568,0.00013832,0.00017814,0.00011051,0.00080850,-0.00017749 ,0.00011362,-0.00080719,-0.00011411,0.00005228,-0.00003950,0.00014502, 0.00008010,-0.00010190,-0.00014547,0.00007964,0.00010223,0.00011421,0. 00005247,0.00003967,0.00004215,0.00002451,0.00000381,-0.00004231,0.000 02468,-0.00000384,-0.00438452,-0.00241183,0.00740374,0.00439761,-0.002 38546,-0.00741344,0.00090324,-0.00018485,0.00054634,-0.00090392,-0.000 18538,-0.00054792,0.00002057,0.00002394,-0.00001972,-0.00002065,0.0000 2385,0.00001975,0.00002256,-0.04503398,0.00006065,0.03597701,-0.009407 18,0.00339165,-0.03602995,-0.00949515,-0.00347311,-0.00002123,0.062047 57,0.00056738,-0.00013410,0.00052460,-0.00003729,0.00001596,-0.0000732 3,-0.00003783,-0.00001619,-0.00007385,0.00056441,0.00013399,0.00052542 ,-0.00012329,0.00054205,-0.00042895,-0.00012282,-0.00054069,-0.0004329 8,-0.00004968,0.00003867,-0.00000621,-0.00003336,-0.00001129,0.0000249 7,-0.00003382,0.00001139,0.00002532,-0.00004926,-0.00003858,-0.0000062 0,0.00002752,0.00006203,0.00002073,0.00002752,-0.00006197,0.00002055,- 0.00237590,-0.00098376,-0.00004904,-0.00236440,0.00097212,-0.00006867, 0.00008826,-0.00008567,0.00030619,0.00008535,0.00008438,0.00030481,0.0 0002252,0.00000605,0.00003919,0.00002248,-0.00000605,0.00003924,-0.110 30851,0.00005584,-0.14818973,0.01145008,0.00029318,0.01337201,0.011340 37,-0.00034169,0.01336025,0.11738729,-0.00000751,0.13776301,0.00015444 ,0.00003072,0.00017521,-0.00003849,-0.00000280,-0.00000206,-0.00003852 ,0.00000280,-0.00000210,0.00015468,-0.00003082,0.00017533,0.00008332,0 .00002009,-0.00005534,0.00008334,-0.00001994,-0.00005468,-0.00000096,- 0.00001431,0.00000326,-0.00004072,-0.00001329,-0.00001124,-0.00004073, 0.00001320,-0.00001117,-0.00000102,0.00001425,0.00000325,-0.00005410,- 0.00012576,-0.00012441,-0.00005435,0.00012607,-0.00012415,0.00019234,0 .00295658,0.00180299,0.00019115,-0.00295138,0.00179029,-0.00088008,-0. 00037196,0.00073924,-0.00087816,0.00036672,0.00073870,0.00002812,-0.00 001569,-0.00003884,0.00002808,0.00001583,-0.00003871,-0.06236507,-0.00 006200,0.03224385,-0.00806631,0.00668418,0.02198427,-0.00801895,-0.006 75951,0.02190977,0.00737652,0.00004074,-0.02604701,0.07218548,0.000098 42,-0.00003716,0.00012051,-0.00000994,-0.00004417,-0.00003798,0.000009 93,-0.00004428,0.00003764,-0.00009792,-0.00003680,-0.00012005,-0.00001 819,0.00004438,0.00034719,0.00001848,0.00004549,-0.00034734,-0.0000222 4,0.00003123,-0.00002764,0.00000803,0.00002692,0.00001722,-0.00000834, 0.00002702,-0.00001712,0.00002214,0.00003123,0.00002774,-0.00000086,-0 .00000930,-0.00003481,0.00000069,-0.00000897,0.00003443,-0.00358225,-0 .00557175,-0.00202462,0.00360137,-0.00558169,0.00200914,0.00139410,0.0 0076474,-0.00093346,-0.00139816,0.00076017,0.00093759,-0.00000315,0.00 002145,0.00005307,0.00000324,0.00002165,-0.00005308,-0.00007890,-0.049 36198,0.00043728,0.01864497,-0.00321736,-0.02867633,-0.01867562,-0.003 36838,0.02870535,-0.00000205,0.00647915,0.00001183,0.00009628,0.059028 41,-0.00006090,0.00008504,-0.00009962,0.00000633,-0.00000795,0.0000782 8,0.00000636,0.00000760,0.00007841,-0.00006104,-0.00008499,-0.00010025 ,-0.00007129,0.00001620,0.00008689,-0.00007120,-0.00001644,0.00008572, 0.00001914,-0.00000176,-0.00000188,0.00005959,0.00001288,-0.00001732,0 .00005959,-0.00001263,-0.00001741,0.00001919,0.00000189,-0.00000179,0. 00003317,0.00005976,0.00004513,0.00003330,-0.00005987,0.00004508,-0.00 269670,-0.00166869,0.00055877,-0.00268877,0.00164478,0.00056996,0.0003 3102,0.00006640,-0.00013830,0.00032684,-0.00006303,-0.00013564,-0.0000 2914,0.00000421,-0.00000536,-0.00002912,-0.00000418,-0.00000552,0.0432 1845,0.00044667,-0.31422221,0.00740777,-0.00546427,0.00011144,0.007340 09,0.00546720,0.00021679,0.00190379,0.00003773,-0.01699742,-0.05505646 ,-0.00046655,0.32986627||-0.00000497,0.00000180,-0.00000230,0.00000172 ,-0.00000205,0.00000272,0.00000200,0.00000227,0.00000198,-0.00000287,- 0.00000275,-0.00000169,-0.00000066,0.00000444,0.00000287,0.00000248,-0 .00000360,0.00000255,-0.00000132,0.00000031,0.00000005,0.00000043,-0.0 0000060,0.00000124,0.00000021,0.00000041,0.00000074,-0.00000156,0.0000 0018,-0.00000045,-0.00000172,0.00000009,-0.00000006,-0.00000105,-0.000 00017,0.00000024,0.00000009,-0.00000540,-0.00000144,0.00000379,0.00000 117,0.00000602,0.00000069,0.00000054,-0.00000146,-0.00000010,-0.000000 69,-0.00000242,0.00000111,-0.00000054,0.00000119,0.00000062,0.00000083 ,0.00000094,-0.00000124,-0.00000182,-0.00000197,0.00000258,0.00000361, -0.00000294,0.00000203,0.00000305,-0.00000299,-0.00000174,0.00000015,- 0.00000116,-0.00000055,-0.00000123,-0.00000166|||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 9 minutes 42.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:09:57 2018.