Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6744. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_TSB3_ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfpri nt integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------- EX2_TSB3_ENDO ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.34254 1.99816 0. H -3.49689 0.92477 -0.10208 C -3.73282 2.65087 1.16154 H -4.1946 2.10544 1.97928 C -3.73283 4.05881 1.16155 H -4.19461 4.60422 1.97929 C -3.34256 4.71154 0.00001 H -3.49692 5.78493 -0.10205 C -2.25211 4.12614 -0.86522 H -2.31469 4.51185 -1.89956 H -1.27855 4.49177 -0.47348 C -2.2521 2.58358 -0.86522 H -2.31467 2.19787 -1.89957 H -1.27853 2.21796 -0.47349 C -6.7371 3.35484 0.03715 C -4.95563 4.05454 -1.24682 C -4.95563 2.65518 -1.24684 H -7.78266 3.35484 -0.29534 H -4.6283 4.76924 -1.9775 H -4.62829 1.94049 -1.97752 H -6.57076 3.35483 1.12233 O -6.08234 2.19059 -0.53488 O -6.08234 4.5191 -0.53486 Add virtual bond connecting atoms C16 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.142 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4079 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.142 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1237 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.5099 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.106 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 120.0057 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.5328 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 95.2424 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.8889 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.0434 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.147 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1471 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.0433 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.8889 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.1235 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.0056 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 97.5333 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5098 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 98.106 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 95.2427 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.0933 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6438 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8091 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3413 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4163 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2086 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 112.8092 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 111.0932 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.6438 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4164 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.2086 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3412 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0664 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.0663 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.7138 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7138 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4975 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 107.8621 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 87.843 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 101.9216 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7535 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2169 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5735 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 107.8617 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 87.8422 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 101.9214 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7539 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2172 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5736 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1302 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1302 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0241 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.0579 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -155.5362 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 35.4299 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 103.9314 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -65.1025 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 169.692 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 45.0929 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -69.7575 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -33.7142 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -158.3132 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 86.8364 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 68.1156 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -56.4835 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -171.3339 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 179.2752 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -47.252 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 64.3474 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 57.2575 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -169.2696 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) -57.6703 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -63.987 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,20) 69.4859 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,22) -178.9148 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 169.1185 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0003 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -169.118 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 169.0586 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -35.4303 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 65.1028 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.0248 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 155.5358 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -103.931 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 158.3133 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -86.8362 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 33.7143 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -45.0939 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 69.7566 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.6929 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) 56.4828 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 171.3333 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,12) -68.1162 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -57.2576 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) 169.2696 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) 57.6702 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -179.2752 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) 47.252 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) -64.3474 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 63.987 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -69.4858 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,23) 178.9148 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 124.9683 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -119.6512 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.9684 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 115.3805 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 119.6511 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -115.3806 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 124.6475 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -108.2296 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 8.7466 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -124.6477 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 108.2294 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -8.7468 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) -103.5702 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) 110.0089 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 103.5715 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0013 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -146.4196 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -110.0092 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 146.4206 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0003 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) -108.3978 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 5.5297 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 159.1886 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 108.3978 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -5.5292 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -159.1895 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342542 1.998158 0.000000 2 1 0 -3.496893 0.924770 -0.102077 3 6 0 -3.732817 2.650867 1.161538 4 1 0 -4.194600 2.105440 1.979275 5 6 0 -3.732826 4.058812 1.161546 6 1 0 -4.194612 4.604224 1.979291 7 6 0 -3.342564 4.711538 0.000012 8 1 0 -3.496920 5.784928 -0.102046 9 6 0 -2.252110 4.126141 -0.865217 10 1 0 -2.314691 4.511854 -1.899559 11 1 0 -1.278549 4.491770 -0.473483 12 6 0 -2.252098 2.583580 -0.865224 13 1 0 -2.314674 2.197874 -1.899569 14 1 0 -1.278531 2.217962 -0.473494 15 6 0 -6.737100 3.354841 0.037145 16 6 0 -4.955628 4.054536 -1.246823 17 6 0 -4.955628 2.655180 -1.246838 18 1 0 -7.782660 3.354841 -0.295344 19 1 0 -4.628303 4.769240 -1.977501 20 1 0 -4.628288 1.940486 -1.977519 21 1 0 -6.570757 3.354831 1.122327 22 8 0 -6.082338 2.190593 -0.534879 23 8 0 -6.082345 4.519103 -0.534858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 C 1.388349 2.152160 0.000000 4 H 2.157555 2.492549 1.086015 0.000000 5 C 2.397458 3.387422 1.407945 2.167390 0.000000 6 H 3.381597 4.284540 2.167390 2.498784 1.086014 7 C 2.713380 3.791286 2.397458 3.381596 1.388350 8 H 3.791289 4.860158 3.387422 4.284540 2.152160 9 C 2.542824 3.518614 2.911471 3.993449 2.510940 10 H 3.314132 4.182788 3.852878 4.936622 3.403927 11 H 3.271445 4.216928 3.476442 4.495992 2.980646 12 C 1.510099 2.209877 2.510940 3.477514 2.911471 13 H 2.169046 2.499883 3.403925 4.311391 3.852878 14 H 2.129003 2.594499 2.980647 3.812112 3.476442 15 C 3.655816 4.052600 3.284137 3.434702 3.284131 16 C 2.895739 3.637827 3.043970 3.845237 2.701019 17 C 2.142039 2.536278 2.701029 3.359938 3.043968 18 H 4.652146 4.930557 4.361114 4.428213 4.361108 19 H 3.639037 4.424619 3.891396 4.789573 3.340689 20 H 2.359460 2.414336 3.340687 3.983907 3.891386 21 H 3.677166 4.105241 2.924210 2.818060 2.924206 22 O 2.798144 2.911040 2.934269 3.145119 3.447942 23 O 3.761350 4.448718 3.447948 3.963611 2.934262 6 7 8 9 10 6 H 0.000000 7 C 2.157556 0.000000 8 H 2.492549 1.089223 0.000000 9 C 3.477514 1.510100 2.209877 0.000000 10 H 4.311393 2.169047 2.499887 1.105692 0.000000 11 H 3.812108 2.129003 2.594493 1.111288 1.762863 12 C 3.993448 2.542824 3.518615 1.542561 2.189065 13 H 4.936623 3.314132 4.182792 2.189066 2.313980 14 H 4.495990 3.271446 4.216927 2.177717 2.892962 15 C 3.434696 3.655801 4.052587 4.639428 4.964595 16 C 3.359928 2.142014 2.536257 2.731256 2.758578 17 C 3.845234 2.895724 3.637815 3.101350 3.293605 18 H 4.428206 4.652130 4.930543 5.613078 5.814712 19 H 3.983908 2.359452 2.414328 2.701304 2.329189 20 H 4.789564 3.639017 4.424605 3.414751 3.459876 21 H 2.818055 3.677156 4.105233 4.816219 5.346456 22 O 3.963606 3.761334 4.448705 4.304197 4.630958 23 O 3.145112 2.798127 2.911024 3.864487 4.007203 11 12 13 14 15 11 H 0.000000 12 C 2.177716 0.000000 13 H 2.892963 1.105692 0.000000 14 H 2.273808 1.111288 1.762863 0.000000 15 C 5.599029 4.639435 4.964603 5.599038 0.000000 16 C 3.782874 3.101355 3.293616 4.182354 2.304732 17 C 4.182350 2.731269 2.758591 3.782891 2.304730 18 H 6.605134 5.613085 5.814721 6.605144 1.097153 19 H 3.682379 3.414765 3.459895 4.471245 3.241350 20 H 4.471233 2.701305 2.329192 3.682385 3.241351 21 H 5.643289 4.816223 5.346461 5.643294 1.097857 22 O 5.326873 3.864493 4.007209 4.804277 1.453065 23 O 4.804266 4.304205 4.630970 5.326879 1.453065 16 17 18 19 20 16 C 0.000000 17 C 1.399356 0.000000 18 H 3.063820 3.063817 0.000000 19 H 1.073235 2.260588 3.844495 0.000000 20 H 2.260592 1.073235 3.844499 2.828754 0.000000 21 H 2.951457 2.951457 1.865074 3.922068 3.922066 22 O 2.291424 1.411454 2.074595 3.293144 2.063498 23 O 1.411456 2.291422 2.074595 2.063498 3.293147 21 22 23 21 H 0.000000 22 O 2.083347 0.000000 23 O 2.083348 2.328510 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990590 -1.356692 0.290985 2 1 0 0.836238 -2.430080 0.188908 3 6 0 0.600315 -0.703983 1.452523 4 1 0 0.138532 -1.249410 2.270260 5 6 0 0.600306 0.703962 1.452531 6 1 0 0.138520 1.249374 2.270276 7 6 0 0.990568 1.356688 0.290997 8 1 0 0.836212 2.430078 0.188939 9 6 0 2.081022 0.771291 -0.574232 10 1 0 2.018441 1.157004 -1.608574 11 1 0 3.054583 1.136919 -0.182498 12 6 0 2.081034 -0.771270 -0.574239 13 1 0 2.018458 -1.156976 -1.608584 14 1 0 3.054601 -1.136889 -0.182509 15 6 0 -2.403968 -0.000009 0.328130 16 6 0 -0.622496 0.699686 -0.955838 17 6 0 -0.622496 -0.699670 -0.955853 18 1 0 -3.449528 -0.000008 -0.004359 19 1 0 -0.295171 1.414390 -1.686516 20 1 0 -0.295156 -1.414364 -1.686534 21 1 0 -2.237625 -0.000019 1.413312 22 8 0 -1.749206 -1.164257 -0.243894 23 8 0 -1.749213 1.164253 -0.243873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533449 1.0814421 0.9942968 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.871943214288 -2.563776832585 0.549881751369 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 1.871943214288 -2.563776832585 0.549881751369 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 1.871943214288 -2.563776832585 0.549881751369 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.871943214288 -2.563776832585 0.549881751369 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.580261697587 -4.592186129627 0.356984176902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.580261697587 -4.592186129627 0.356984176902 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.134430590014 -1.330335433273 2.744870464308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.134430590014 -1.330335433273 2.744870464308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.134430590014 -1.330335433273 2.744870464308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.134430590014 -1.330335433273 2.744870464308 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.261786984769 -2.361042917374 4.290169443036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.261786984769 -2.361042917374 4.290169443036 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.134414105006 1.330295026896 2.744885582118 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 1.134414105006 1.330295026896 2.744885582118 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 1.134414105006 1.330295026896 2.744885582118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.134414105006 1.330295026896 2.744885582118 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.261765235423 2.360974507867 4.290199678654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.261765235423 2.360974507867 4.290199678654 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.871902647323 2.563768261873 0.549904428082 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 1.871902647323 2.563768261873 0.549904428082 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 1.871902647323 2.563768261873 0.549904428082 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.871902647323 2.563768261873 0.549904428082 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.580212478719 4.592181452937 0.357042758412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.580212478719 4.592181452937 0.357042758412 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932561850575 1.457527848162 -1.085141424148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.932561850575 1.457527848162 -1.085141424148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.932561850575 1.457527848162 -1.085141424148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932561850575 1.457527848162 -1.085141424148 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.814301042602 2.186419807282 -3.039764531889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.814301042602 2.186419807282 -3.039764531889 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.772325649929 2.148466163088 -0.344871447208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.772325649929 2.148466163088 -0.344871447208 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.932583954802 -1.457489985112 -1.085154652231 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 C12 Shell 34 SP 3 bf 89 - 92 3.932583954802 -1.457489985112 -1.085154652231 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 C12 Shell 35 SP 1 bf 93 - 96 3.932583954802 -1.457489985112 -1.085154652231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.932583954802 -1.457489985112 -1.085154652231 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.814332309165 -2.186368669699 -3.039783429151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.814332309165 -2.186368669699 -3.039783429151 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.772358821126 -2.148408235683 -0.344892234196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.772358821126 -2.148408235683 -0.344892234196 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542841244406 -0.000016253629 0.620075628575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542841244406 -0.000016253629 0.620075628575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542841244406 -0.000016253629 0.620075628575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542841244406 -0.000016253629 0.620075628575 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176346791326 1.322215011767 -1.806272254814 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176346791326 1.322215011767 -1.806272254814 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176346791326 1.322215011767 -1.806272254814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176346791326 1.322215011767 -1.806272254814 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176347310665 -1.322184590643 -1.806300600706 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176347310665 -1.322184590643 -1.806300600706 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176347310665 -1.322184590643 -1.806300600706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176347310665 -1.322184590643 -1.806300600706 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.518663299906 -0.000015865593 -0.008237523622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.518663299906 -0.000015865593 -0.008237523622 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557791919633 2.672809716366 -3.187053566139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557791919633 2.672809716366 -3.187053566139 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.557764623569 -2.672760640945 -3.187087581209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.557764623569 -2.672760640945 -3.187087581209 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.228498530287 -0.000035212625 2.670772412912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.228498530287 -0.000035212625 2.670772412912 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305520814270 -2.200126367389 -0.460893072863 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305520814270 -2.200126367389 -0.460893072863 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305520814270 -2.200126367389 -0.460893072863 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305520814270 -2.200126367389 -0.460893072863 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305533178179 2.200119830299 -0.460853388614 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305533178179 2.200119830299 -0.460853388614 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305533178179 2.200119830299 -0.460853388614 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305533178179 2.200119830299 -0.460853388614 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6045323835 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485114806 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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= 1.21D+02 6.24D+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= 2.23D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-01 9.28D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.92D-04 4.67D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-06 1.55D-04. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-09 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.94D-13 1.36D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 7.67D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 99.15 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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23176 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43126 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17239 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00001 -0.00001 0.00005 -0.00007 -0.00019 2 2S -0.00009 -0.00005 0.00017 -0.00048 -0.00101 3 2PX -0.00005 -0.00005 -0.00002 0.00004 -0.00003 4 2PY 0.00001 0.00000 0.00004 -0.00005 -0.00009 5 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 6 3S 0.00089 0.00033 -0.00123 0.00201 0.00438 7 3PX 0.00014 0.00022 0.00029 -0.00110 -0.00154 8 3PY 0.00036 0.00008 -0.00060 0.00031 0.00116 9 3PZ -0.00020 -0.00027 -0.00042 -0.00013 0.00011 10 4XX 0.00004 0.00002 0.00004 -0.00004 -0.00007 11 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 13 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 14 4XZ -0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 16 2 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 17 2S 0.00005 0.00000 -0.00016 -0.00016 -0.00019 18 3 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 19 2S 0.00008 -0.00001 -0.00013 -0.00024 -0.00048 20 2PX -0.00005 -0.00002 0.00009 0.00004 0.00000 21 2PY -0.00001 -0.00002 -0.00002 -0.00005 0.00004 22 2PZ -0.00003 -0.00002 -0.00001 0.00016 0.00016 23 3S -0.00091 0.00014 0.00131 -0.00004 0.00142 24 3PX 0.00006 0.00000 -0.00006 -0.00006 -0.00032 25 3PY -0.00028 0.00002 -0.00025 0.00031 0.00161 26 3PZ 0.00030 -0.00001 -0.00036 -0.00015 0.00004 27 4XX 0.00008 0.00001 -0.00011 -0.00013 -0.00018 28 4YY 0.00005 0.00002 -0.00006 -0.00013 -0.00015 29 4ZZ 0.00004 0.00001 -0.00004 -0.00011 -0.00011 30 4XY 0.00002 -0.00001 0.00002 -0.00006 -0.00008 31 4XZ 0.00001 0.00001 -0.00002 0.00006 0.00005 32 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 33 4 H 1S 0.00003 0.00001 -0.00003 0.00008 0.00000 34 2S -0.00003 -0.00001 -0.00023 -0.00002 0.00006 35 5 C 1S -0.00003 0.00001 -0.00006 -0.00014 0.00016 36 2S -0.00008 0.00000 -0.00013 -0.00024 0.00048 37 2PX 0.00005 -0.00004 0.00009 0.00004 0.00000 38 2PY -0.00001 0.00002 0.00002 0.00005 0.00004 39 2PZ 0.00002 -0.00002 -0.00001 0.00016 -0.00016 40 3S 0.00092 -0.00005 0.00131 -0.00004 -0.00142 41 3PX -0.00006 0.00001 -0.00006 -0.00006 0.00032 42 3PY -0.00028 0.00004 0.00025 -0.00031 0.00161 43 3PZ -0.00030 0.00005 -0.00036 -0.00015 -0.00004 44 4XX -0.00007 0.00003 -0.00011 -0.00013 0.00018 45 4YY -0.00005 0.00003 -0.00006 -0.00013 0.00015 46 4ZZ -0.00004 0.00002 -0.00004 -0.00011 0.00011 47 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 48 4XZ -0.00001 0.00001 -0.00002 0.00006 -0.00005 49 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 50 6 H 1S -0.00003 0.00001 -0.00003 0.00008 0.00000 51 2S 0.00003 -0.00001 -0.00023 -0.00002 -0.00006 52 7 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 53 2S 0.00008 -0.00007 0.00017 -0.00048 0.00101 54 2PX 0.00004 -0.00006 -0.00002 0.00004 0.00003 55 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 56 2PZ -0.00001 0.00002 0.00000 -0.00004 0.00014 57 3S -0.00080 0.00050 -0.00123 0.00201 -0.00438 58 3PX -0.00010 0.00024 0.00029 -0.00110 0.00154 59 3PY 0.00033 -0.00015 0.00060 -0.00031 0.00116 60 3PZ 0.00014 -0.00031 -0.00042 -0.00013 -0.00011 61 4XX -0.00004 0.00003 0.00004 -0.00004 0.00007 62 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 63 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 64 4XY 0.00001 -0.00002 -0.00004 0.00010 -0.00017 65 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 66 4YZ -0.00001 0.00002 0.00001 0.00001 -0.00004 67 8 H 1S -0.00001 0.00001 0.00001 -0.00010 0.00014 68 2S -0.00005 0.00001 -0.00016 -0.00016 0.00019 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 70 2S -0.00011 0.00009 -0.00005 -0.00012 0.00011 71 2PX 0.00001 0.00000 0.00001 0.00014 -0.00013 72 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 73 2PZ 0.00002 -0.00002 0.00002 0.00007 0.00000 74 3S 0.00082 -0.00058 0.00014 0.00028 0.00031 75 3PX -0.00044 0.00028 -0.00023 -0.00036 0.00039 76 3PY -0.00014 -0.00007 -0.00017 0.00004 -0.00019 77 3PZ 0.00009 -0.00009 0.00008 -0.00035 0.00053 78 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY -0.00002 0.00002 -0.00003 -0.00006 0.00005 80 4ZZ -0.00002 0.00002 -0.00001 -0.00003 0.00003 81 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00001 82 4XZ -0.00002 0.00002 -0.00002 0.00002 -0.00001 83 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 84 10 H 1S -0.00006 0.00004 -0.00002 -0.00005 0.00005 85 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 86 11 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 87 2S 0.00009 -0.00004 0.00008 0.00039 -0.00043 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00004 89 2S 0.00012 0.00006 -0.00005 -0.00012 -0.00011 90 2PX -0.00001 0.00000 0.00001 0.00014 0.00013 91 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 92 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 93 3S -0.00093 -0.00039 0.00014 0.00028 -0.00031 94 3PX 0.00048 0.00018 -0.00023 -0.00036 -0.00039 95 3PY -0.00012 0.00009 0.00017 -0.00004 -0.00019 96 3PZ -0.00010 -0.00007 0.00008 -0.00035 -0.00053 97 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 98 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 99 4ZZ 0.00002 0.00002 -0.00001 -0.00003 -0.00003 100 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 101 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 102 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00006 103 13 H 1S 0.00006 0.00003 -0.00002 -0.00005 -0.00005 104 2S -0.00003 -0.00001 0.00006 -0.00037 -0.00027 105 14 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 106 2S -0.00010 -0.00002 0.00008 0.00039 0.00043 107 15 C 1S 0.00000 0.00002 0.99308 0.00003 0.00000 108 2S 0.00003 0.00027 0.04856 -0.00063 0.00000 109 2PX 0.00002 0.00018 0.00075 0.00005 0.00000 110 2PY -0.00040 0.00004 0.00000 0.00000 0.00012 111 2PZ -0.00002 -0.00018 -0.00055 -0.00008 0.00000 112 3S -0.00029 -0.00272 -0.01419 0.00283 0.00000 113 3PX -0.00006 -0.00057 -0.00099 0.00136 0.00000 114 3PY 0.00107 -0.00011 0.00000 0.00000 0.00018 115 3PZ 0.00006 0.00059 0.00022 -0.00067 0.00000 116 4XX 0.00001 0.00014 -0.00869 0.00008 0.00000 117 4YY 0.00005 0.00043 -0.00878 -0.00001 0.00000 118 4ZZ 0.00001 0.00012 -0.00871 -0.00005 0.00000 119 4XY -0.00017 0.00002 0.00000 0.00000 0.00000 120 4XZ -0.00001 -0.00011 0.00003 -0.00022 0.00000 121 4YZ 0.00017 -0.00002 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00000 -0.00015 0.70209 -0.70243 123 2S -0.00010 0.00023 -0.00042 0.03470 -0.03582 124 2PX 0.00021 -0.00019 -0.00001 -0.00032 0.00027 125 2PY -0.00008 0.00013 0.00014 0.00022 0.00013 126 2PZ -0.00013 0.00012 0.00000 0.00053 -0.00063 127 3S 0.00143 -0.00154 0.00097 -0.00806 0.02101 128 3PX -0.00106 0.00058 -0.00072 -0.00015 -0.00040 129 3PY 0.00044 -0.00059 -0.00052 -0.00078 -0.00507 130 3PZ 0.00076 -0.00033 0.00075 -0.00103 0.00366 131 4XX -0.00012 0.00008 0.00007 -0.00634 0.00605 132 4YY -0.00014 0.00001 -0.00004 -0.00637 0.00572 133 4ZZ -0.00006 0.00002 -0.00006 -0.00633 0.00600 134 4XY 0.00004 -0.00009 0.00004 -0.00007 -0.00005 135 4XZ 0.00006 -0.00005 -0.00015 -0.00017 0.00015 136 4YZ -0.00002 0.00007 0.00001 -0.00011 0.00003 137 17 C 1S 0.00001 0.00000 -0.00015 0.70207 0.70245 138 2S 0.00015 0.00021 -0.00042 0.03470 0.03582 139 2PX -0.00024 -0.00014 -0.00001 -0.00032 -0.00027 140 2PY -0.00011 -0.00011 -0.00014 -0.00022 0.00013 141 2PZ 0.00015 0.00009 0.00000 0.00053 0.00063 142 3S -0.00172 -0.00121 0.00097 -0.00806 -0.02101 143 3PX 0.00116 0.00035 -0.00072 -0.00015 0.00040 144 3PY 0.00055 0.00049 0.00052 0.00078 -0.00507 145 3PZ -0.00081 -0.00016 0.00075 -0.00103 -0.00366 146 4XX 0.00013 0.00006 0.00007 -0.00633 -0.00605 147 4YY 0.00014 -0.00002 -0.00004 -0.00637 -0.00572 148 4ZZ 0.00006 0.00001 -0.00006 -0.00633 -0.00600 149 4XY 0.00006 0.00007 -0.00004 0.00007 -0.00005 150 4XZ -0.00007 -0.00003 -0.00015 -0.00017 -0.00015 151 4YZ -0.00004 -0.00006 -0.00001 0.00011 0.00003 152 18 H 1S 0.00002 0.00017 -0.00019 -0.00008 0.00000 153 2S 0.00001 0.00008 0.00242 0.00011 0.00000 154 19 H 1S -0.00002 0.00012 0.00006 -0.00022 0.00011 155 2S 0.00004 0.00015 0.00034 0.00161 -0.00052 156 20 H 1S 0.00004 0.00012 0.00006 -0.00022 -0.00011 157 2S -0.00001 0.00015 0.00034 0.00161 0.00052 158 21 H 1S 0.00002 0.00015 -0.00007 -0.00013 0.00000 159 2S 0.00000 0.00003 0.00284 -0.00028 0.00000 160 22 O 1S 0.77150 0.62473 -0.00008 -0.00004 -0.00015 161 2S 0.01996 0.01624 -0.00008 0.00002 -0.00046 162 2PX 0.00019 0.00015 0.00008 -0.00008 -0.00005 163 2PY 0.00068 0.00053 0.00000 0.00003 -0.00004 164 2PZ -0.00008 -0.00005 -0.00006 0.00007 0.00001 165 3S 0.01021 0.00808 0.00171 0.00046 0.00429 166 3PX 0.00036 0.00016 -0.00059 0.00046 0.00080 167 3PY 0.00023 0.00032 -0.00011 -0.00060 0.00050 168 3PZ -0.00012 -0.00008 0.00043 -0.00024 -0.00001 169 4XX -0.00638 -0.00514 -0.00019 -0.00020 -0.00042 170 4YY -0.00640 -0.00523 -0.00051 -0.00005 -0.00042 171 4ZZ -0.00638 -0.00513 -0.00007 -0.00008 -0.00036 172 4XY 0.00001 0.00000 0.00017 -0.00008 -0.00015 173 4XZ 0.00001 0.00004 0.00017 0.00028 0.00034 174 4YZ -0.00001 -0.00001 -0.00018 0.00005 0.00012 175 23 O 1S -0.62472 0.77150 -0.00008 -0.00004 0.00015 176 2S -0.01614 0.02003 -0.00008 0.00002 0.00046 177 2PX -0.00016 0.00018 0.00008 -0.00008 0.00005 178 2PY 0.00055 -0.00066 0.00000 -0.00003 -0.00004 179 2PZ 0.00007 -0.00006 -0.00006 0.00007 -0.00001 180 3S -0.00831 0.01002 0.00171 0.00046 -0.00429 181 3PX -0.00032 0.00023 -0.00059 0.00046 -0.00080 182 3PY 0.00016 -0.00036 0.00011 0.00060 0.00050 183 3PZ 0.00010 -0.00011 0.00043 -0.00024 0.00001 184 4XX 0.00517 -0.00635 -0.00019 -0.00020 0.00042 185 4YY 0.00517 -0.00645 -0.00051 -0.00005 0.00042 186 4ZZ 0.00517 -0.00635 -0.00007 -0.00008 0.00036 187 4XY 0.00001 0.00000 -0.00017 0.00008 -0.00015 188 4XZ 0.00000 0.00004 0.00017 0.00028 -0.00034 189 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.59760 0.69503 -0.32742 0.19739 -0.01146 2 2S 0.02997 0.03648 -0.01662 0.01063 -0.00076 3 2PX -0.00011 -0.00010 -0.00005 -0.00009 0.00002 4 2PY 0.00008 0.00056 -0.00015 0.00022 -0.00007 5 2PZ -0.00004 -0.00023 0.00011 -0.00002 -0.00022 6 3S -0.00994 -0.02269 0.00849 -0.01139 0.00264 7 3PX 0.00093 0.00064 0.00099 -0.00133 -0.00056 8 3PY -0.00066 -0.00676 0.00106 -0.00373 0.00058 9 3PZ -0.00037 -0.00077 -0.00118 0.00097 0.00140 10 4XX -0.00559 -0.00602 0.00281 -0.00147 0.00003 11 4YY -0.00529 -0.00578 0.00282 -0.00148 0.00010 12 4ZZ -0.00543 -0.00585 0.00275 -0.00150 -0.00009 13 4XY 0.00002 0.00005 -0.00005 0.00005 0.00001 14 4XZ -0.00010 0.00001 0.00014 -0.00009 0.00004 15 4YZ 0.00011 0.00007 0.00000 -0.00005 -0.00003 16 2 H 1S -0.00011 -0.00014 -0.00006 0.00001 -0.00004 17 2S 0.00161 0.00028 -0.00067 -0.00013 0.00003 18 3 C 1S 0.00943 0.01086 -0.00550 0.00334 0.70212 19 2S 0.00006 0.00019 -0.00029 0.00030 0.03503 20 2PX -0.00010 -0.00010 -0.00003 0.00001 -0.00016 21 2PY 0.00003 0.00014 -0.00010 -0.00001 -0.00011 22 2PZ 0.00016 0.00000 0.00002 -0.00013 -0.00030 23 3S 0.00306 0.01002 -0.00105 0.00291 -0.00829 24 3PX 0.00045 0.00239 -0.00010 0.00078 0.00012 25 3PY -0.00054 0.00014 0.00019 0.00032 0.00067 26 3PZ -0.00138 -0.00543 0.00029 -0.00118 0.00128 27 4XX -0.00023 -0.00016 0.00003 0.00002 -0.00662 28 4YY -0.00016 -0.00025 0.00006 0.00000 -0.00670 29 4ZZ -0.00022 -0.00019 0.00006 -0.00001 -0.00654 30 4XY 0.00005 0.00008 -0.00001 -0.00003 0.00001 31 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 32 4YZ -0.00011 -0.00010 0.00013 -0.00004 -0.00001 33 4 H 1S -0.00009 0.00004 0.00005 0.00002 -0.00027 34 2S 0.00029 0.00108 0.00009 0.00016 0.00134 35 5 C 1S 0.01016 -0.01019 -0.00549 -0.00333 0.70159 36 2S 0.00007 -0.00019 -0.00029 -0.00030 0.03501 37 2PX -0.00011 0.00009 -0.00003 -0.00001 -0.00016 38 2PY -0.00004 0.00013 0.00010 -0.00001 0.00011 39 2PZ 0.00016 0.00001 0.00002 0.00013 -0.00030 40 3S 0.00374 -0.00979 -0.00104 -0.00291 -0.00827 41 3PX 0.00061 -0.00236 -0.00010 -0.00078 0.00012 42 3PY 0.00052 0.00018 -0.00019 0.00032 -0.00068 43 3PZ -0.00175 0.00533 0.00029 0.00118 0.00128 44 4XX -0.00024 0.00015 0.00003 -0.00002 -0.00662 45 4YY -0.00018 0.00023 0.00006 0.00000 -0.00669 46 4ZZ -0.00023 0.00017 0.00006 0.00001 -0.00654 47 4XY -0.00006 0.00008 0.00001 -0.00003 -0.00001 48 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 49 4YZ 0.00012 -0.00009 -0.00013 -0.00004 0.00001 50 6 H 1S -0.00009 -0.00005 0.00005 -0.00002 -0.00027 51 2S 0.00036 -0.00106 0.00009 -0.00016 0.00134 52 7 C 1S 0.64406 -0.65251 -0.32694 -0.19718 -0.01146 53 2S 0.03242 -0.03435 -0.01659 -0.01062 -0.00076 54 2PX -0.00012 0.00009 -0.00005 0.00009 0.00002 55 2PY -0.00012 0.00055 0.00015 0.00022 0.00007 56 2PZ -0.00006 0.00023 0.00011 0.00002 -0.00022 57 3S -0.01148 0.02196 0.00848 0.01138 0.00263 58 3PX 0.00097 -0.00058 0.00099 0.00133 -0.00056 59 3PY 0.00112 -0.00670 -0.00106 -0.00373 -0.00058 60 3PZ -0.00042 0.00074 -0.00118 -0.00097 0.00140 61 4XX -0.00600 0.00563 0.00280 0.00147 0.00003 62 4YY -0.00568 0.00540 0.00282 0.00148 0.00010 63 4ZZ -0.00582 0.00547 0.00275 0.00150 -0.00009 64 4XY -0.00002 0.00005 0.00005 0.00005 0.00000 65 4XZ -0.00010 -0.00001 0.00014 0.00009 0.00004 66 4YZ -0.00011 0.00006 0.00000 -0.00005 0.00003 67 8 H 1S -0.00012 0.00014 -0.00006 -0.00001 -0.00004 68 2S 0.00162 -0.00017 -0.00067 0.00013 0.00003 69 9 C 1S 0.33352 -0.18542 0.62139 0.67419 0.00021 70 2S 0.01652 -0.00895 0.03131 0.03479 -0.00019 71 2PX -0.00003 0.00024 -0.00013 -0.00007 -0.00001 72 2PY 0.00000 0.00011 0.00001 -0.00004 0.00004 73 2PZ -0.00004 -0.00004 0.00004 0.00000 -0.00012 74 3S -0.00184 -0.00391 -0.01065 -0.02249 0.00061 75 3PX -0.00074 0.00216 0.00120 0.00249 -0.00008 76 3PY -0.00015 0.00027 -0.00114 0.00323 0.00008 77 3PZ 0.00064 -0.00252 -0.00072 -0.00168 0.00048 78 4XX -0.00317 0.00169 -0.00556 -0.00582 -0.00004 79 4YY -0.00328 0.00171 -0.00582 -0.00568 -0.00006 80 4ZZ -0.00318 0.00174 -0.00551 -0.00577 -0.00005 81 4XY 0.00015 -0.00013 -0.00003 -0.00009 -0.00001 82 4XZ 0.00010 -0.00007 0.00002 0.00006 -0.00006 83 4YZ -0.00010 0.00010 0.00004 0.00006 0.00001 84 10 H 1S -0.00011 0.00011 -0.00002 0.00036 0.00000 85 2S 0.00089 -0.00080 0.00171 0.00187 0.00027 86 11 H 1S -0.00016 0.00031 -0.00002 0.00034 -0.00006 87 2S 0.00090 -0.00048 0.00151 0.00173 -0.00018 88 12 C 1S 0.32016 0.20838 0.62119 -0.67415 0.00021 89 2S 0.01587 0.01009 0.03130 -0.03479 -0.00019 90 2PX -0.00002 -0.00024 -0.00013 0.00007 -0.00001 91 2PY -0.00001 0.00011 -0.00001 -0.00004 -0.00004 92 2PZ -0.00005 0.00003 0.00004 0.00000 -0.00012 93 3S -0.00211 0.00376 -0.01065 0.02249 0.00061 94 3PX -0.00059 -0.00221 0.00120 -0.00249 -0.00008 95 3PY 0.00013 0.00028 0.00114 0.00323 -0.00008 96 3PZ 0.00047 0.00256 -0.00072 0.00168 0.00048 97 4XX -0.00305 -0.00191 -0.00556 0.00582 -0.00004 98 4YY -0.00316 -0.00193 -0.00582 0.00568 -0.00006 99 4ZZ -0.00305 -0.00196 -0.00551 0.00577 -0.00005 100 4XY -0.00014 -0.00014 0.00003 -0.00009 0.00001 101 4XZ 0.00009 0.00008 0.00002 -0.00006 -0.00006 102 4YZ 0.00010 0.00011 -0.00004 0.00006 -0.00001 103 13 H 1S -0.00010 -0.00012 -0.00002 -0.00036 0.00000 104 2S 0.00084 0.00086 0.00171 -0.00187 0.00027 105 14 H 1S -0.00014 -0.00032 -0.00002 -0.00034 -0.00006 106 2S 0.00087 0.00054 0.00151 -0.00173 -0.00018 107 15 C 1S 0.00002 0.00000 -0.00002 0.00000 -0.00002 108 2S 0.00015 0.00001 -0.00014 0.00000 -0.00020 109 2PX 0.00009 0.00000 -0.00006 0.00000 -0.00021 110 2PY 0.00000 -0.00009 0.00000 -0.00006 0.00000 111 2PZ 0.00007 0.00000 0.00000 0.00000 -0.00015 112 3S -0.00078 -0.00003 0.00054 0.00000 0.00133 113 3PX -0.00066 -0.00002 0.00034 0.00000 0.00158 114 3PY -0.00001 0.00021 0.00000 0.00017 0.00000 115 3PZ -0.00036 -0.00001 0.00009 0.00000 0.00006 116 4XX 0.00005 0.00000 -0.00004 0.00000 -0.00015 117 4YY 0.00004 0.00000 -0.00002 0.00000 0.00001 118 4ZZ 0.00006 0.00000 -0.00006 0.00000 -0.00003 119 4XY 0.00000 -0.00004 0.00000 -0.00001 0.00000 120 4XZ 0.00002 0.00000 -0.00001 0.00000 -0.00009 121 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 122 16 C 1S -0.00015 0.00025 0.00009 0.00009 0.00000 123 2S -0.00065 0.00136 0.00026 0.00049 -0.00025 124 2PX -0.00005 0.00007 -0.00009 -0.00006 -0.00007 125 2PY 0.00004 0.00010 -0.00007 -0.00002 0.00015 126 2PZ 0.00000 0.00001 0.00002 0.00007 -0.00017 127 3S 0.00297 -0.00935 -0.00126 -0.00425 0.00071 128 3PX 0.00073 -0.00109 0.00040 0.00163 -0.00027 129 3PY 0.00058 0.00142 -0.00027 0.00126 -0.00037 130 3PZ 0.00072 -0.00322 -0.00086 -0.00290 0.00082 131 4XX -0.00005 -0.00002 -0.00007 -0.00009 -0.00014 132 4YY -0.00017 0.00024 0.00002 -0.00001 -0.00014 133 4ZZ -0.00018 0.00019 -0.00004 -0.00001 -0.00011 134 4XY 0.00006 0.00002 0.00001 -0.00002 -0.00004 135 4XZ 0.00011 -0.00009 -0.00001 0.00003 -0.00002 136 4YZ 0.00004 0.00003 -0.00008 -0.00004 0.00005 137 17 C 1S -0.00013 -0.00026 0.00009 -0.00009 0.00000 138 2S -0.00055 -0.00140 0.00026 -0.00049 -0.00025 139 2PX -0.00004 -0.00007 -0.00009 0.00006 -0.00007 140 2PY -0.00005 0.00010 0.00007 -0.00002 -0.00015 141 2PZ 0.00000 -0.00001 0.00002 -0.00007 -0.00017 142 3S 0.00232 0.00954 -0.00127 0.00425 0.00071 143 3PX 0.00066 0.00114 0.00040 -0.00163 -0.00027 144 3PY -0.00067 0.00137 0.00027 0.00126 0.00037 145 3PZ 0.00049 0.00326 -0.00086 0.00290 0.00082 146 4XX -0.00005 0.00001 -0.00007 0.00009 -0.00014 147 4YY -0.00015 -0.00025 0.00002 0.00001 -0.00014 148 4ZZ -0.00017 -0.00020 -0.00004 0.00001 -0.00011 149 4XY -0.00006 0.00002 -0.00001 -0.00002 0.00004 150 4XZ 0.00010 0.00010 -0.00001 -0.00003 -0.00002 151 4YZ -0.00004 0.00003 0.00008 -0.00004 -0.00005 152 18 H 1S -0.00004 0.00000 0.00001 0.00000 0.00008 153 2S -0.00028 -0.00001 0.00011 0.00000 0.00064 154 19 H 1S -0.00014 0.00026 0.00003 -0.00014 0.00006 155 2S -0.00050 -0.00009 -0.00031 -0.00101 0.00039 156 20 H 1S -0.00013 -0.00027 0.00003 0.00014 0.00006 157 2S -0.00050 0.00006 -0.00031 0.00101 0.00039 158 21 H 1S 0.00011 0.00000 -0.00005 0.00000 -0.00033 159 2S 0.00036 0.00001 -0.00015 0.00000 0.00006 160 22 O 1S 0.00000 0.00007 -0.00005 0.00009 0.00006 161 2S 0.00001 0.00036 -0.00023 0.00044 0.00033 162 2PX 0.00000 0.00002 -0.00002 0.00003 -0.00002 163 2PY 0.00001 0.00001 -0.00001 0.00001 0.00004 164 2PZ -0.00003 0.00000 0.00003 -0.00002 -0.00003 165 3S -0.00019 -0.00251 0.00126 -0.00287 -0.00198 166 3PX -0.00022 -0.00112 0.00046 -0.00097 -0.00018 167 3PY 0.00010 -0.00039 0.00014 -0.00039 -0.00073 168 3PZ 0.00021 0.00020 -0.00031 0.00038 -0.00007 169 4XX -0.00002 0.00004 -0.00009 0.00014 0.00019 170 4YY -0.00001 0.00018 -0.00012 0.00026 0.00003 171 4ZZ 0.00003 0.00023 -0.00016 0.00026 0.00019 172 4XY 0.00000 -0.00005 0.00004 -0.00007 -0.00004 173 4XZ 0.00001 0.00002 -0.00004 0.00003 0.00003 174 4YZ -0.00002 -0.00002 -0.00001 0.00002 -0.00004 175 23 O 1S 0.00001 -0.00007 -0.00005 -0.00009 0.00006 176 2S 0.00004 -0.00036 -0.00023 -0.00044 0.00033 177 2PX 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 178 2PY -0.00001 0.00001 0.00001 0.00001 -0.00004 179 2PZ -0.00003 0.00000 0.00003 0.00002 -0.00003 180 3S -0.00036 0.00250 0.00126 0.00287 -0.00198 181 3PX -0.00029 0.00110 0.00046 0.00097 -0.00018 182 3PY -0.00007 -0.00040 -0.00014 -0.00039 0.00073 183 3PZ 0.00023 -0.00019 -0.00031 -0.00038 -0.00007 184 4XX -0.00001 -0.00004 -0.00009 -0.00014 0.00019 185 4YY 0.00000 -0.00018 -0.00012 -0.00026 0.00003 186 4ZZ 0.00005 -0.00023 -0.00016 -0.00026 0.00019 187 4XY 0.00000 -0.00005 -0.00004 -0.00007 0.00004 188 4XZ 0.00002 -0.00002 -0.00004 -0.00003 0.00003 189 4YZ 0.00002 -0.00002 0.00001 0.00002 0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 1 1 C 1S 0.01123 -0.00369 0.00443 -0.09083 0.01578 2 2S 0.00050 0.00495 -0.00215 0.16809 -0.03169 3 2PX 0.00004 -0.00353 0.00374 0.01251 -0.01488 4 2PY 0.00006 0.00138 0.00038 0.04686 -0.01144 5 2PZ 0.00007 -0.00065 0.00088 0.01570 -0.02442 6 3S -0.00380 0.00912 -0.03131 0.13294 -0.01750 7 3PX 0.00006 0.00097 0.00442 0.00266 -0.00133 8 3PY -0.00125 0.00377 -0.01507 0.01501 -0.00021 9 3PZ -0.00118 -0.00259 -0.00052 -0.00456 -0.00949 10 4XX -0.00010 0.00059 -0.00059 -0.00464 0.00179 11 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 12 4ZZ 0.00015 -0.00018 0.00066 -0.00111 -0.00033 13 4XY -0.00007 -0.00016 0.00034 0.00211 -0.00114 14 4XZ -0.00007 0.00017 -0.00015 -0.00561 0.00295 15 4YZ 0.00006 -0.00008 -0.00008 0.00242 -0.00232 16 2 H 1S -0.00002 0.00121 -0.00189 0.03653 -0.00415 17 2S -0.00007 0.00234 -0.00498 0.00554 -0.00043 18 3 C 1S -0.70187 -0.00294 0.00165 -0.08871 0.03708 19 2S -0.03573 0.00415 -0.00296 0.16906 -0.07044 20 2PX 0.00003 -0.00144 0.00133 0.01605 -0.00613 21 2PY -0.00023 0.00029 0.00161 0.02717 -0.01550 22 2PZ 0.00036 -0.00254 0.00170 -0.04992 0.00425 23 3S 0.01759 0.00362 0.01367 0.10397 -0.05011 24 3PX 0.00065 -0.00197 0.00431 -0.00108 0.00091 25 3PY 0.00372 0.00017 0.00224 0.00088 -0.00415 26 3PZ -0.00320 -0.00006 -0.00852 -0.00060 0.00029 27 4XX 0.00642 0.00005 -0.00048 -0.00768 0.00306 28 4YY 0.00609 -0.00007 0.00037 0.00260 -0.00120 29 4ZZ 0.00631 -0.00005 -0.00004 0.00071 0.00150 30 4XY -0.00003 -0.00002 -0.00006 0.00028 -0.00039 31 4XZ 0.00014 0.00041 -0.00044 -0.00506 0.00238 32 4YZ -0.00012 0.00004 -0.00021 0.00003 0.00040 33 4 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01900 34 2S -0.00062 0.00020 0.00139 0.00062 -0.00501 35 5 C 1S 0.70240 -0.00294 -0.00165 -0.08871 0.03708 36 2S 0.03575 0.00415 0.00296 0.16906 -0.07044 37 2PX -0.00003 -0.00144 -0.00133 0.01605 -0.00613 38 2PY -0.00023 -0.00029 0.00161 -0.02717 0.01551 39 2PZ -0.00036 -0.00254 -0.00170 -0.04992 0.00425 40 3S -0.01760 0.00362 -0.01367 0.10397 -0.05011 41 3PX -0.00065 -0.00197 -0.00431 -0.00108 0.00091 42 3PY 0.00372 -0.00017 0.00224 -0.00088 0.00415 43 3PZ 0.00320 -0.00006 0.00852 -0.00060 0.00029 44 4XX -0.00642 0.00005 0.00048 -0.00768 0.00306 45 4YY -0.00609 -0.00007 -0.00037 0.00260 -0.00120 46 4ZZ -0.00631 -0.00005 0.00004 0.00071 0.00150 47 4XY -0.00003 0.00002 -0.00006 -0.00028 0.00039 48 4XZ -0.00014 0.00041 0.00044 -0.00506 0.00238 49 4YZ -0.00012 -0.00004 -0.00021 -0.00003 -0.00040 50 6 H 1S -0.00026 0.00064 0.00046 0.03299 -0.01900 51 2S 0.00062 0.00020 -0.00139 0.00062 -0.00501 52 7 C 1S -0.01123 -0.00369 -0.00443 -0.09083 0.01578 53 2S -0.00050 0.00495 0.00215 0.16809 -0.03168 54 2PX -0.00004 -0.00353 -0.00374 0.01251 -0.01488 55 2PY 0.00006 -0.00138 0.00038 -0.04686 0.01144 56 2PZ -0.00007 -0.00065 -0.00088 0.01570 -0.02442 57 3S 0.00380 0.00912 0.03131 0.13294 -0.01749 58 3PX -0.00006 0.00097 -0.00442 0.00266 -0.00133 59 3PY -0.00125 -0.00377 -0.01507 -0.01501 0.00021 60 3PZ 0.00118 -0.00259 0.00052 -0.00456 -0.00949 61 4XX 0.00010 0.00059 0.00059 -0.00464 0.00179 62 4YY -0.00001 -0.00029 -0.00085 0.00072 -0.00043 63 4ZZ -0.00015 -0.00018 -0.00066 -0.00111 -0.00033 64 4XY -0.00007 0.00016 0.00034 -0.00211 0.00114 65 4XZ 0.00007 0.00017 0.00015 -0.00561 0.00295 66 4YZ 0.00006 0.00008 -0.00008 -0.00242 0.00232 67 8 H 1S 0.00002 0.00121 0.00189 0.03653 -0.00415 68 2S 0.00007 0.00234 0.00498 0.00554 -0.00043 69 9 C 1S 0.00016 -0.00085 -0.00031 -0.08456 0.01852 70 2S -0.00020 0.00333 0.00361 0.15921 -0.03373 71 2PX 0.00003 -0.00156 -0.00103 -0.02865 -0.00379 72 2PY -0.00003 -0.00054 0.00066 -0.02143 0.00553 73 2PZ -0.00010 0.00008 -0.00029 0.02454 -0.01102 74 3S 0.00046 -0.00490 -0.01868 0.11171 -0.03626 75 3PX 0.00002 0.00449 0.01015 -0.00109 0.00070 76 3PY -0.00024 -0.00009 0.00685 -0.00453 -0.00009 77 3PZ 0.00046 -0.00050 -0.00078 0.00214 -0.00311 78 4XX -0.00004 0.00015 0.00007 -0.00066 0.00097 79 4YY -0.00005 0.00036 0.00005 0.00163 -0.00026 80 4ZZ -0.00005 0.00028 0.00026 -0.00070 0.00011 81 4XY 0.00000 0.00014 -0.00025 -0.00002 0.00013 82 4XZ -0.00004 0.00009 0.00021 -0.00268 0.00093 83 4YZ -0.00006 0.00006 0.00010 0.00012 0.00003 84 10 H 1S 0.00001 0.00104 0.00151 0.03861 -0.00541 85 2S 0.00028 -0.00006 -0.00018 0.00533 0.00195 86 11 H 1S -0.00008 0.00019 0.00012 0.03911 -0.01255 87 2S -0.00012 -0.00148 -0.00271 0.00370 -0.00262 88 12 C 1S -0.00016 -0.00085 0.00031 -0.08456 0.01852 89 2S 0.00020 0.00333 -0.00361 0.15921 -0.03373 90 2PX -0.00003 -0.00156 0.00103 -0.02865 -0.00379 91 2PY -0.00003 0.00054 0.00066 0.02143 -0.00553 92 2PZ 0.00010 0.00008 0.00029 0.02454 -0.01102 93 3S -0.00046 -0.00490 0.01868 0.11171 -0.03626 94 3PX -0.00002 0.00449 -0.01015 -0.00109 0.00070 95 3PY -0.00024 0.00009 0.00685 0.00453 0.00009 96 3PZ -0.00046 -0.00050 0.00078 0.00214 -0.00311 97 4XX 0.00004 0.00015 -0.00007 -0.00066 0.00097 98 4YY 0.00005 0.00036 -0.00005 0.00163 -0.00026 99 4ZZ 0.00005 0.00028 -0.00026 -0.00070 0.00011 100 4XY 0.00000 -0.00014 -0.00025 0.00002 -0.00013 101 4XZ 0.00004 0.00009 -0.00021 -0.00268 0.00093 102 4YZ -0.00006 -0.00006 0.00010 -0.00012 -0.00003 103 13 H 1S -0.00001 0.00104 -0.00151 0.03861 -0.00541 104 2S -0.00028 -0.00006 0.00018 0.00533 0.00195 105 14 H 1S 0.00008 0.00019 -0.00012 0.03911 -0.01255 106 2S 0.00012 -0.00148 0.00271 0.00370 -0.00262 107 15 C 1S 0.00000 -0.07988 0.00000 0.02197 0.11112 108 2S 0.00000 0.15525 0.00000 -0.04501 -0.23246 109 2PX 0.00000 0.06176 0.00000 -0.00341 0.00632 110 2PY -0.00006 0.00000 0.11870 0.00000 0.00000 111 2PZ 0.00000 -0.05191 0.00000 0.00896 -0.00003 112 3S 0.00000 0.02989 0.00000 -0.02630 -0.16736 113 3PX 0.00000 -0.01001 0.00000 0.00120 0.00993 114 3PY 0.00001 0.00000 0.00758 0.00000 0.00000 115 3PZ 0.00000 0.01081 0.00000 0.00016 -0.00722 116 4XX 0.00000 0.00037 0.00000 0.00139 0.00445 117 4YY 0.00000 0.00682 0.00000 -0.00146 -0.00267 118 4ZZ 0.00000 -0.00282 0.00000 0.00069 0.00304 119 4XY -0.00001 0.00000 0.01747 0.00000 0.00000 120 4XZ 0.00000 -0.00829 0.00000 0.00053 -0.00389 121 4YZ -0.00004 0.00000 -0.01517 0.00000 0.00000 122 16 C 1S -0.00006 -0.05743 -0.04431 -0.03170 -0.12314 123 2S -0.00052 0.10755 0.08896 0.06284 0.24774 124 2PX 0.00001 -0.06129 -0.06200 0.02212 -0.01256 125 2PY -0.00003 -0.00920 0.04486 -0.01630 -0.06826 126 2PZ -0.00023 0.03820 0.03871 0.00384 -0.01610 127 3S 0.00406 0.03822 -0.01246 0.04074 0.18013 128 3PX -0.00116 0.00438 0.02156 0.00502 0.00711 129 3PY -0.00210 0.00009 0.02016 -0.00294 -0.00918 130 3PZ 0.00227 -0.00358 -0.02659 0.00092 -0.00680 131 4XX -0.00012 0.00486 0.00752 -0.00209 -0.00923 132 4YY -0.00011 -0.00086 -0.00789 0.00163 0.00708 133 4ZZ -0.00015 -0.00250 0.00020 -0.00119 -0.00869 134 4XY -0.00004 -0.00222 -0.00624 0.00032 0.00028 135 4XZ -0.00006 -0.01023 -0.01045 0.00113 -0.00429 136 4YZ -0.00004 0.00061 0.00294 -0.00116 -0.00268 137 17 C 1S 0.00006 -0.05743 0.04431 -0.03170 -0.12314 138 2S 0.00052 0.10755 -0.08896 0.06284 0.24773 139 2PX -0.00001 -0.06129 0.06200 0.02212 -0.01256 140 2PY -0.00003 0.00920 0.04486 0.01630 0.06826 141 2PZ 0.00023 0.03820 -0.03871 0.00384 -0.01610 142 3S -0.00406 0.03822 0.01246 0.04074 0.18013 143 3PX 0.00115 0.00439 -0.02156 0.00502 0.00711 144 3PY -0.00210 -0.00009 0.02016 0.00294 0.00918 145 3PZ -0.00227 -0.00358 0.02659 0.00092 -0.00680 146 4XX 0.00012 0.00486 -0.00752 -0.00209 -0.00923 147 4YY 0.00011 -0.00086 0.00789 0.00163 0.00708 148 4ZZ 0.00015 -0.00250 -0.00020 -0.00119 -0.00869 149 4XY -0.00004 0.00222 -0.00624 -0.00032 -0.00028 150 4XZ 0.00006 -0.01023 0.01045 0.00113 -0.00429 151 4YZ -0.00004 -0.00061 0.00294 0.00116 0.00268 152 18 H 1S 0.00000 0.02561 0.00000 -0.01233 -0.07354 153 2S 0.00000 0.00167 0.00000 -0.00222 -0.01577 154 19 H 1S 0.00012 0.01414 0.01661 0.01902 0.07070 155 2S 0.00109 -0.00285 -0.00872 0.00448 0.01233 156 20 H 1S -0.00012 0.01414 -0.01661 0.01902 0.07070 157 2S -0.00109 -0.00285 0.00872 0.00448 0.01233 158 21 H 1S 0.00000 0.02596 0.00000 -0.00898 -0.07149 159 2S 0.00000 -0.00139 0.00000 -0.00066 -0.01503 160 22 O 1S 0.00001 -0.13134 0.15220 0.01324 0.01693 161 2S -0.00002 0.28361 -0.33343 -0.02971 -0.03935 162 2PX 0.00008 0.02314 -0.03144 0.02311 0.11900 163 2PY 0.00004 0.08286 -0.05774 -0.01071 -0.03230 164 2PZ 0.00006 -0.00800 0.01350 -0.01013 -0.09005 165 3S 0.00096 0.29344 -0.36296 -0.03456 -0.04634 166 3PX 0.00027 0.00977 -0.02497 0.01004 0.05463 167 3PY 0.00017 0.05276 -0.03708 -0.00573 -0.01502 168 3PZ -0.00034 -0.00259 0.01085 -0.00491 -0.04232 169 4XX 0.00012 -0.00076 -0.00101 0.00171 0.00425 170 4YY 0.00008 0.00683 0.00058 -0.00120 -0.00545 171 4ZZ 0.00006 -0.00564 0.00501 0.00069 0.00081 172 4XY 0.00002 0.00024 -0.00190 0.00235 0.01130 173 4XZ -0.00001 -0.00739 0.00790 -0.00013 -0.00348 174 4YZ -0.00004 0.00179 -0.00030 -0.00131 -0.00886 175 23 O 1S -0.00001 -0.13133 -0.15220 0.01324 0.01693 176 2S 0.00002 0.28361 0.33343 -0.02971 -0.03935 177 2PX -0.00008 0.02314 0.03144 0.02311 0.11900 178 2PY 0.00004 -0.08285 -0.05774 0.01071 0.03231 179 2PZ -0.00006 -0.00800 -0.01350 -0.01013 -0.09005 180 3S -0.00096 0.29344 0.36296 -0.03456 -0.04634 181 3PX -0.00027 0.00977 0.02497 0.01004 0.05463 182 3PY 0.00018 -0.05276 -0.03708 0.00573 0.01502 183 3PZ 0.00034 -0.00259 -0.01085 -0.00491 -0.04232 184 4XX -0.00012 -0.00076 0.00101 0.00171 0.00425 185 4YY -0.00008 0.00683 -0.00058 -0.00120 -0.00545 186 4ZZ -0.00006 -0.00564 -0.00501 0.00069 0.00081 187 4XY 0.00002 -0.00024 -0.00190 -0.00235 -0.01130 188 4XZ 0.00001 -0.00739 -0.00790 -0.00013 -0.00348 189 4YZ -0.00004 -0.00179 -0.00030 0.00131 0.00885 16 17 18 19 20 O O O O O Eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 1 1 C 1S 0.01105 -0.12389 -0.00154 0.02187 -0.01567 2 2S -0.02086 0.23964 0.00199 -0.04640 0.03172 3 2PX 0.06235 0.01538 -0.01294 0.01083 -0.10250 4 2PY -0.01193 0.00631 0.00307 -0.00902 0.00172 5 2PZ -0.08717 0.01702 -0.01468 -0.08070 0.11929 6 3S -0.02215 0.20591 0.00965 -0.03968 0.03919 7 3PX 0.00925 0.00467 0.00046 0.00243 -0.02571 8 3PY -0.00872 0.00102 0.00441 0.00064 0.00182 9 3PZ -0.01459 -0.00514 -0.00539 -0.03027 0.02563 10 4XX 0.00530 -0.00572 -0.00118 0.00420 -0.00584 11 4YY -0.00060 -0.00087 0.00025 -0.00047 0.00066 12 4ZZ -0.00216 -0.00183 0.00006 -0.00126 0.00270 13 4XY 0.00503 0.00279 -0.00153 0.00077 -0.00342 14 4XZ -0.00190 -0.00629 0.00127 0.00258 0.00355 15 4YZ -0.00747 0.00263 -0.00131 -0.00314 0.00504 16 2 H 1S -0.00343 0.07740 0.00101 -0.00900 0.01359 17 2S -0.00311 0.01772 -0.00198 -0.00002 0.00605 18 3 C 1S 0.10553 -0.06169 0.01034 0.04824 -0.06796 19 2S -0.20462 0.12330 -0.01947 -0.09710 0.13921 20 2PX 0.01064 0.01774 -0.00486 -0.00428 -0.01025 21 2PY -0.04990 -0.07448 -0.00356 0.06157 -0.08811 22 2PZ 0.00654 -0.05552 -0.00774 0.01195 -0.01801 23 3S -0.15031 0.07042 -0.02024 -0.07891 0.10260 24 3PX 0.00682 -0.00372 -0.00245 0.00674 -0.01059 25 3PY -0.00508 -0.02470 0.00036 0.01361 -0.03382 26 3PZ -0.00492 0.00771 -0.00078 -0.00896 0.01495 27 4XX 0.00941 -0.00361 0.00080 0.00265 -0.00419 28 4YY -0.00471 -0.00601 -0.00045 0.00454 -0.00608 29 4ZZ 0.00314 0.00503 0.00098 -0.00131 0.00267 30 4XY -0.00103 -0.00111 -0.00051 -0.00034 0.00195 31 4XZ 0.00326 -0.00521 0.00098 0.00349 -0.00319 32 4YZ 0.00165 0.00482 -0.00013 0.00011 0.00027 33 4 H 1S -0.05941 0.03577 -0.00812 -0.04630 0.06834 34 2S -0.01145 0.00167 -0.00219 -0.01676 0.02105 35 5 C 1S 0.10553 0.06169 0.01034 -0.04824 0.06795 36 2S -0.20462 -0.12331 -0.01947 0.09710 -0.13920 37 2PX 0.01064 -0.01774 -0.00486 0.00428 0.01025 38 2PY 0.04990 -0.07448 0.00355 0.06156 -0.08811 39 2PZ 0.00654 0.05551 -0.00774 -0.01195 0.01801 40 3S -0.15031 -0.07042 -0.02024 0.07891 -0.10260 41 3PX 0.00682 0.00372 -0.00245 -0.00674 0.01059 42 3PY 0.00508 -0.02470 -0.00036 0.01361 -0.03382 43 3PZ -0.00492 -0.00771 -0.00078 0.00896 -0.01495 44 4XX 0.00941 0.00361 0.00080 -0.00265 0.00419 45 4YY -0.00471 0.00601 -0.00045 -0.00454 0.00608 46 4ZZ 0.00314 -0.00503 0.00098 0.00131 -0.00267 47 4XY 0.00103 -0.00111 0.00051 -0.00034 0.00195 48 4XZ 0.00326 0.00521 0.00098 -0.00349 0.00319 49 4YZ -0.00165 0.00482 0.00013 0.00011 0.00027 50 6 H 1S -0.05941 -0.03577 -0.00812 0.04630 -0.06834 51 2S -0.01145 -0.00167 -0.00219 0.01676 -0.02105 52 7 C 1S 0.01105 0.12389 -0.00154 -0.02187 0.01567 53 2S -0.02086 -0.23965 0.00199 0.04639 -0.03172 54 2PX 0.06235 -0.01538 -0.01294 -0.01083 0.10251 55 2PY 0.01193 0.00631 -0.00307 -0.00902 0.00172 56 2PZ -0.08717 -0.01703 -0.01468 0.08070 -0.11929 57 3S -0.02215 -0.20591 0.00965 0.03968 -0.03920 58 3PX 0.00925 -0.00467 0.00046 -0.00243 0.02571 59 3PY 0.00872 0.00102 -0.00441 0.00063 0.00182 60 3PZ -0.01459 0.00514 -0.00539 0.03027 -0.02563 61 4XX 0.00530 0.00572 -0.00118 -0.00420 0.00584 62 4YY -0.00060 0.00087 0.00025 0.00047 -0.00066 63 4ZZ -0.00216 0.00183 0.00006 0.00126 -0.00270 64 4XY -0.00503 0.00279 0.00153 0.00077 -0.00342 65 4XZ -0.00190 0.00629 0.00127 -0.00258 -0.00355 66 4YZ 0.00747 0.00263 0.00131 -0.00314 0.00504 67 8 H 1S -0.00343 -0.07740 0.00101 0.00900 -0.01360 68 2S -0.00311 -0.01772 -0.00198 0.00002 -0.00605 69 9 C 1S -0.11107 0.06733 0.01410 0.02053 -0.09670 70 2S 0.21366 -0.13046 -0.02735 -0.04293 0.19511 71 2PX 0.01411 0.03465 -0.02025 0.00101 0.01592 72 2PY -0.04117 -0.06600 0.00623 -0.02141 0.09908 73 2PZ -0.01703 -0.02929 -0.00556 0.01891 -0.01437 74 3S 0.18814 -0.10652 -0.03260 -0.03208 0.19524 75 3PX 0.00266 0.00148 -0.00843 -0.00198 0.00846 76 3PY -0.00643 -0.01460 -0.00034 -0.00737 0.04106 77 3PZ -0.00656 -0.00422 -0.00397 0.00843 -0.01203 78 4XX -0.00342 -0.00307 0.00112 -0.00028 0.00158 79 4YY 0.00371 0.00773 -0.00071 0.00241 -0.01101 80 4ZZ -0.00247 -0.00273 -0.00004 -0.00013 0.00307 81 4XY 0.00109 0.00285 -0.00008 -0.00008 0.00197 82 4XZ 0.00290 0.00353 -0.00016 -0.00192 0.00318 83 4YZ -0.00099 -0.00234 0.00004 0.00167 -0.00179 84 10 H 1S 0.07052 -0.04260 -0.00508 -0.02930 0.09346 85 2S 0.01619 -0.01032 0.00163 -0.01498 0.03362 86 11 H 1S 0.06642 -0.04252 -0.01692 -0.01526 0.09012 87 2S 0.01590 -0.00793 -0.00462 -0.00609 0.03391 88 12 C 1S -0.11107 -0.06733 0.01410 -0.02053 0.09669 89 2S 0.21366 0.13046 -0.02735 0.04293 -0.19511 90 2PX 0.01411 -0.03465 -0.02025 -0.00101 -0.01592 91 2PY 0.04117 -0.06600 -0.00623 -0.02140 0.09908 92 2PZ -0.01703 0.02929 -0.00556 -0.01891 0.01437 93 3S 0.18814 0.10652 -0.03260 0.03208 -0.19523 94 3PX 0.00266 -0.00148 -0.00843 0.00198 -0.00846 95 3PY 0.00643 -0.01460 0.00034 -0.00737 0.04106 96 3PZ -0.00656 0.00422 -0.00397 -0.00843 0.01203 97 4XX -0.00342 0.00307 0.00112 0.00028 -0.00158 98 4YY 0.00371 -0.00773 -0.00071 -0.00241 0.01101 99 4ZZ -0.00247 0.00273 -0.00004 0.00013 -0.00307 100 4XY -0.00109 0.00285 0.00008 -0.00008 0.00197 101 4XZ 0.00290 -0.00353 -0.00016 0.00192 -0.00318 102 4YZ 0.00099 -0.00234 -0.00004 0.00167 -0.00179 103 13 H 1S 0.07052 0.04260 -0.00508 0.02930 -0.09346 104 2S 0.01619 0.01032 0.00163 0.01498 -0.03362 105 14 H 1S 0.06641 0.04252 -0.01692 0.01527 -0.09012 106 2S 0.01590 0.00793 -0.00462 0.00609 -0.03391 107 15 C 1S -0.01310 0.00000 -0.12950 0.00000 0.00000 108 2S 0.02703 0.00000 0.27383 0.00000 0.00000 109 2PX -0.00469 0.00000 -0.06928 0.00000 0.00000 110 2PY 0.00000 0.02459 0.00000 0.17899 0.08464 111 2PZ -0.00582 0.00000 0.05819 0.00000 0.00000 112 3S 0.02160 0.00000 0.25665 0.00000 0.00000 113 3PX -0.00237 0.00000 -0.02511 0.00000 0.00000 114 3PY 0.00000 0.00366 0.00000 0.04775 0.02282 115 3PZ -0.00029 0.00000 0.02433 0.00000 0.00000 116 4XX -0.00119 0.00000 0.00101 0.00000 0.00000 117 4YY 0.00044 0.00000 -0.01351 0.00000 0.00000 118 4ZZ -0.00045 0.00000 0.00235 0.00000 0.00000 119 4XY 0.00000 0.00195 0.00000 0.01223 0.00528 120 4XZ -0.00005 0.00000 0.00742 0.00000 0.00000 121 4YZ 0.00000 -0.00245 0.00000 -0.01122 -0.00582 122 16 C 1S 0.00787 0.01808 -0.06630 0.09271 0.03785 123 2S -0.01549 -0.03201 0.13479 -0.19119 -0.07546 124 2PX 0.00462 -0.01891 0.09372 0.01224 0.00843 125 2PY 0.00594 -0.02244 -0.14822 -0.13000 -0.05221 126 2PZ -0.00979 -0.00173 -0.06802 0.03335 0.00089 127 3S -0.01420 -0.05258 0.12275 -0.18542 -0.09420 128 3PX 0.00315 -0.00483 0.02770 -0.01284 0.00879 129 3PY 0.00036 0.00636 -0.02745 -0.02764 -0.00638 130 3PZ -0.00365 -0.01075 -0.01666 0.01605 -0.00817 131 4XX 0.00173 0.00071 -0.01365 0.00237 0.00167 132 4YY -0.00035 0.00132 0.00686 0.00489 0.00206 133 4ZZ -0.00055 0.00018 -0.00460 0.00201 -0.00029 134 4XY 0.00026 -0.00183 0.00814 0.00165 0.00135 135 4XZ -0.00015 -0.00090 0.00554 0.00671 0.00252 136 4YZ 0.00008 0.00053 -0.00645 0.00632 0.00120 137 17 C 1S 0.00787 -0.01808 -0.06630 -0.09271 -0.03786 138 2S -0.01549 0.03202 0.13479 0.19119 0.07546 139 2PX 0.00462 0.01891 0.09373 -0.01224 -0.00843 140 2PY -0.00594 -0.02244 0.14822 -0.12999 -0.05221 141 2PZ -0.00979 0.00173 -0.06802 -0.03335 -0.00089 142 3S -0.01420 0.05258 0.12274 0.18542 0.09420 143 3PX 0.00315 0.00483 0.02770 0.01284 -0.00879 144 3PY -0.00036 0.00636 0.02745 -0.02764 -0.00638 145 3PZ -0.00365 0.01074 -0.01666 -0.01605 0.00817 146 4XX 0.00173 -0.00071 -0.01365 -0.00237 -0.00167 147 4YY -0.00035 -0.00132 0.00686 -0.00489 -0.00206 148 4ZZ -0.00055 -0.00018 -0.00460 -0.00201 0.00029 149 4XY -0.00026 -0.00183 -0.00814 0.00165 0.00135 150 4XZ -0.00015 0.00090 0.00554 -0.00671 -0.00252 151 4YZ -0.00008 0.00053 0.00645 0.00632 0.00120 152 18 H 1S 0.01048 0.00000 0.12088 0.00000 0.00000 153 2S 0.00246 0.00000 0.03935 0.00000 0.00000 154 19 H 1S 0.00054 -0.02208 0.04587 -0.12542 -0.04333 155 2S 0.00315 -0.01247 0.01229 -0.05473 -0.01742 156 20 H 1S 0.00054 0.02209 0.04587 0.12542 0.04333 157 2S 0.00315 0.01248 0.01229 0.05473 0.01742 158 21 H 1S 0.00416 0.00000 0.11929 0.00000 0.00000 159 2S -0.00162 0.00000 0.03569 0.00000 0.00000 160 22 O 1S -0.00350 0.01161 0.07012 0.02670 0.01413 161 2S 0.00731 -0.02484 -0.16308 -0.06197 -0.03044 162 2PX -0.01769 0.02078 -0.08186 0.16454 0.08247 163 2PY 0.00470 -0.00889 0.08443 -0.04592 -0.02256 164 2PZ 0.00461 -0.00724 0.06412 -0.13012 -0.05181 165 3S 0.01258 -0.03961 -0.21686 -0.08259 -0.05537 166 3PX -0.00718 0.00634 -0.03377 0.07827 0.03591 167 3PY 0.00314 -0.00633 0.04633 -0.02005 -0.01262 168 3PZ 0.00075 -0.00308 0.02670 -0.06359 -0.02140 169 4XX -0.00090 0.00178 -0.00005 0.00573 0.00337 170 4YY 0.00045 0.00016 0.00991 -0.00312 -0.00074 171 4ZZ -0.00048 0.00122 0.00072 0.00228 0.00165 172 4XY -0.00150 0.00063 -0.00257 0.00660 0.00300 173 4XZ -0.00034 -0.00008 -0.00063 -0.00469 -0.00110 174 4YZ 0.00049 -0.00044 0.00298 -0.00546 -0.00214 175 23 O 1S -0.00350 -0.01161 0.07012 -0.02669 -0.01413 176 2S 0.00731 0.02484 -0.16308 0.06197 0.03044 177 2PX -0.01769 -0.02077 -0.08186 -0.16454 -0.08248 178 2PY -0.00470 -0.00889 -0.08443 -0.04592 -0.02256 179 2PZ 0.00461 0.00724 0.06411 0.13012 0.05181 180 3S 0.01258 0.03961 -0.21686 0.08258 0.05537 181 3PX -0.00718 -0.00634 -0.03377 -0.07827 -0.03591 182 3PY -0.00314 -0.00633 -0.04633 -0.02005 -0.01263 183 3PZ 0.00075 0.00308 0.02670 0.06359 0.02140 184 4XX -0.00090 -0.00178 -0.00005 -0.00573 -0.00337 185 4YY 0.00045 -0.00016 0.00991 0.00312 0.00074 186 4ZZ -0.00048 -0.00122 0.00072 -0.00228 -0.00165 187 4XY 0.00150 0.00063 0.00257 0.00660 0.00300 188 4XZ -0.00034 0.00008 -0.00063 0.00469 0.00110 189 4YZ -0.00049 -0.00044 -0.00298 -0.00546 -0.00214 21 22 23 24 25 O O O O O Eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 1 1 C 1S -0.10084 0.01478 0.00149 0.01449 0.05958 2 2S 0.20307 -0.03035 0.00005 -0.03195 -0.12316 3 2PX -0.00695 -0.01880 -0.04346 -0.00764 0.01704 4 2PY -0.07470 -0.05317 -0.11727 0.15964 0.11549 5 2PZ -0.01075 -0.02554 -0.03140 -0.01355 0.08142 6 3S 0.19215 -0.03255 -0.01026 -0.03562 -0.13627 7 3PX -0.00494 -0.01289 -0.01390 -0.00788 0.00493 8 3PY -0.03144 -0.02554 -0.05356 0.06695 0.04920 9 3PZ -0.01442 -0.01072 -0.00864 -0.00704 0.04452 10 4XX -0.00773 0.00093 0.00263 0.00157 0.00706 11 4YY 0.00375 -0.00044 0.00159 -0.00182 -0.01073 12 4ZZ -0.00788 0.00349 0.00126 -0.00034 0.01048 13 4XY 0.00199 0.00023 -0.00135 -0.00079 -0.00222 14 4XZ 0.00064 0.00133 -0.00071 0.00196 -0.00448 15 4YZ 0.00010 -0.00026 -0.00222 0.00023 0.00051 16 2 H 1S 0.11535 0.01766 0.06364 -0.09378 -0.12919 17 2S 0.04954 0.01344 0.03824 -0.05356 -0.07944 18 3 C 1S 0.05797 -0.01554 0.00274 0.00827 -0.06579 19 2S -0.11657 0.03214 -0.00938 -0.01913 0.13529 20 2PX 0.04263 -0.03775 -0.08453 0.03664 -0.03243 21 2PY -0.12820 0.00391 -0.06794 0.10163 -0.07794 22 2PZ -0.11155 0.08341 0.09291 -0.11881 0.07786 23 3S -0.10279 0.03801 0.01265 -0.02413 0.13955 24 3PX 0.01500 -0.00979 -0.03362 0.00619 -0.01810 25 3PY -0.02924 -0.00215 -0.01820 0.03163 -0.02317 26 3PZ -0.03503 0.02528 0.02070 -0.04227 0.04096 27 4XX 0.00365 -0.00094 0.00181 -0.00034 -0.00194 28 4YY -0.00373 0.00210 0.00036 -0.00249 -0.00851 29 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 30 4XY -0.00237 0.00095 -0.00052 -0.00023 0.00446 31 4XZ 0.00101 -0.00124 0.00110 0.00297 -0.00543 32 4YZ 0.00628 -0.00032 0.00072 -0.00208 -0.01038 33 4 H 1S -0.06371 0.05187 0.06973 -0.08866 0.12722 34 2S -0.02603 0.03154 0.05309 -0.05636 0.07665 35 5 C 1S 0.05797 -0.01554 0.00274 0.00827 0.06579 36 2S -0.11657 0.03214 -0.00938 -0.01913 -0.13529 37 2PX 0.04263 -0.03775 -0.08453 0.03664 0.03243 38 2PY 0.12820 -0.00391 0.06794 -0.10163 -0.07794 39 2PZ -0.11155 0.08341 0.09291 -0.11881 -0.07786 40 3S -0.10279 0.03801 0.01265 -0.02413 -0.13955 41 3PX 0.01500 -0.00979 -0.03362 0.00619 0.01810 42 3PY 0.02924 0.00215 0.01819 -0.03163 -0.02317 43 3PZ -0.03503 0.02528 0.02070 -0.04227 -0.04096 44 4XX 0.00365 -0.00094 0.00181 -0.00034 0.00194 45 4YY -0.00373 0.00210 0.00036 -0.00249 0.00851 46 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00107 47 4XY 0.00237 -0.00095 0.00052 0.00023 0.00446 48 4XZ 0.00101 -0.00124 0.00110 0.00297 0.00543 49 4YZ -0.00628 0.00032 -0.00072 0.00208 -0.01038 50 6 H 1S -0.06371 0.05187 0.06973 -0.08866 -0.12722 51 2S -0.02603 0.03154 0.05309 -0.05636 -0.07665 52 7 C 1S -0.10084 0.01478 0.00149 0.01448 -0.05958 53 2S 0.20307 -0.03034 0.00005 -0.03195 0.12316 54 2PX -0.00695 -0.01880 -0.04347 -0.00764 -0.01705 55 2PY 0.07470 0.05317 0.11727 -0.15964 0.11549 56 2PZ -0.01075 -0.02554 -0.03140 -0.01356 -0.08142 57 3S 0.19215 -0.03256 -0.01026 -0.03562 0.13627 58 3PX -0.00494 -0.01289 -0.01390 -0.00788 -0.00493 59 3PY 0.03144 0.02554 0.05356 -0.06695 0.04920 60 3PZ -0.01442 -0.01072 -0.00864 -0.00705 -0.04452 61 4XX -0.00773 0.00093 0.00263 0.00157 -0.00705 62 4YY 0.00375 -0.00044 0.00159 -0.00182 0.01073 63 4ZZ -0.00788 0.00349 0.00126 -0.00034 -0.01048 64 4XY -0.00199 -0.00023 0.00135 0.00079 -0.00222 65 4XZ 0.00064 0.00133 -0.00071 0.00196 0.00448 66 4YZ -0.00010 0.00026 0.00222 -0.00023 0.00051 67 8 H 1S 0.11535 0.01766 0.06364 -0.09378 0.12919 68 2S 0.04954 0.01344 0.03824 -0.05356 0.07944 69 9 C 1S 0.04078 -0.00132 -0.00371 0.00094 0.04752 70 2S -0.08216 0.00166 0.00771 -0.00124 -0.09588 71 2PX -0.08679 0.01022 0.03341 -0.07376 -0.09896 72 2PY 0.08148 0.01674 0.04448 -0.08226 -0.03686 73 2PZ 0.06085 -0.06234 -0.08604 0.03155 0.04204 74 3S -0.08331 0.00638 0.01513 -0.00531 -0.13168 75 3PX -0.02813 -0.00113 0.01187 -0.02915 -0.04123 76 3PY 0.02396 0.00561 0.01903 -0.03288 -0.01689 77 3PZ 0.02051 -0.01965 -0.03447 0.01357 0.01841 78 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00007 79 4YY -0.00233 0.00000 0.00068 -0.00016 0.00788 80 4ZZ 0.00096 0.00153 0.00224 -0.00221 -0.00398 81 4XY -0.00386 -0.00090 -0.00169 0.00253 -0.00888 82 4XZ -0.00644 0.00252 0.00335 -0.00360 -0.00539 83 4YZ 0.00308 -0.00006 0.00063 -0.00210 0.00431 84 10 H 1S -0.04237 0.03728 0.05308 -0.02913 -0.06874 85 2S -0.01979 0.03029 0.03422 -0.01948 -0.03780 86 11 H 1S -0.04408 -0.00259 0.01111 -0.04433 -0.08905 87 2S -0.02028 0.00024 0.00756 -0.03148 -0.05326 88 12 C 1S 0.04078 -0.00132 -0.00371 0.00094 -0.04752 89 2S -0.08216 0.00166 0.00771 -0.00124 0.09588 90 2PX -0.08679 0.01022 0.03341 -0.07376 0.09896 91 2PY -0.08148 -0.01674 -0.04448 0.08225 -0.03686 92 2PZ 0.06085 -0.06234 -0.08605 0.03155 -0.04204 93 3S -0.08331 0.00638 0.01512 -0.00531 0.13169 94 3PX -0.02813 -0.00113 0.01187 -0.02915 0.04123 95 3PY -0.02396 -0.00561 -0.01903 0.03288 -0.01689 96 3PZ 0.02051 -0.01965 -0.03447 0.01357 -0.01841 97 4XX 0.00420 -0.00095 -0.00010 -0.00091 0.00007 98 4YY -0.00233 0.00000 0.00068 -0.00016 -0.00788 99 4ZZ 0.00096 0.00153 0.00224 -0.00221 0.00398 100 4XY 0.00386 0.00090 0.00169 -0.00253 -0.00888 101 4XZ -0.00644 0.00252 0.00335 -0.00360 0.00539 102 4YZ -0.00308 0.00006 -0.00063 0.00210 0.00431 103 13 H 1S -0.04237 0.03728 0.05308 -0.02912 0.06874 104 2S -0.01979 0.03029 0.03422 -0.01948 0.03780 105 14 H 1S -0.04408 -0.00259 0.01111 -0.04433 0.08905 106 2S -0.02028 0.00024 0.00756 -0.03148 0.05326 107 15 C 1S -0.00274 -0.01372 -0.00418 -0.00269 0.00000 108 2S 0.00688 0.03056 0.00819 0.00534 0.00000 109 2PX -0.01751 -0.17233 0.18737 0.05807 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.09390 111 2PZ 0.00908 0.06480 0.23449 0.22769 0.00000 112 3S 0.00802 0.04200 0.00934 0.01713 0.00000 113 3PX -0.00771 -0.06176 0.07729 0.02621 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.03690 115 3PZ 0.00498 0.01473 0.09335 0.09503 0.00000 116 4XX -0.00102 -0.00252 -0.00391 -0.00495 0.00000 117 4YY 0.00124 -0.00232 -0.00261 -0.00088 0.00000 118 4ZZ -0.00087 0.00140 0.00632 0.00483 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00379 120 4XZ 0.00201 0.01309 -0.00081 0.00637 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00385 122 16 C 1S 0.01425 -0.00752 -0.00058 0.00062 -0.00020 123 2S -0.03227 0.01495 0.00056 -0.00256 -0.00239 124 2PX 0.03177 0.06645 0.01489 0.06688 0.07016 125 2PY 0.06714 0.21352 -0.00508 0.09024 0.00501 126 2PZ 0.01057 -0.13987 0.08134 0.02596 -0.03215 127 3S -0.01596 0.03244 0.00186 0.00830 0.00581 128 3PX 0.00835 0.01847 0.01652 0.02942 0.02368 129 3PY 0.02032 0.06541 0.00048 0.02694 0.00679 130 3PZ 0.00770 -0.04778 0.03632 0.01621 -0.00014 131 4XX 0.00221 -0.00162 -0.00422 -0.00330 -0.00270 132 4YY -0.00129 0.00173 -0.00025 -0.00057 0.00206 133 4ZZ 0.00221 0.00367 0.00424 0.00577 0.00114 134 4XY -0.00077 -0.00427 0.00020 -0.00602 0.00764 135 4XZ 0.00176 0.00082 -0.00353 -0.00041 0.00402 136 4YZ 0.00105 -0.00032 0.00054 -0.00056 -0.00346 137 17 C 1S 0.01424 -0.00752 -0.00058 0.00062 0.00020 138 2S -0.03227 0.01494 0.00056 -0.00256 0.00239 139 2PX 0.03176 0.06645 0.01489 0.06689 -0.07016 140 2PY -0.06714 -0.21352 0.00508 -0.09024 0.00501 141 2PZ 0.01057 -0.13987 0.08134 0.02596 0.03215 142 3S -0.01596 0.03244 0.00186 0.00830 -0.00581 143 3PX 0.00835 0.01847 0.01652 0.02942 -0.02368 144 3PY -0.02032 -0.06541 -0.00048 -0.02694 0.00679 145 3PZ 0.00770 -0.04778 0.03632 0.01621 0.00014 146 4XX 0.00221 -0.00162 -0.00422 -0.00330 0.00270 147 4YY -0.00129 0.00173 -0.00025 -0.00057 -0.00206 148 4ZZ 0.00221 0.00367 0.00424 0.00577 -0.00114 149 4XY 0.00077 0.00427 -0.00020 0.00602 0.00764 150 4XZ 0.00176 0.00082 -0.00353 -0.00041 -0.00402 151 4YZ -0.00105 0.00032 -0.00054 0.00056 -0.00346 152 18 H 1S 0.00833 0.08403 -0.12207 -0.06047 0.00000 153 2S 0.00400 0.05242 -0.07693 -0.03502 0.00000 154 19 H 1S 0.01068 0.13664 -0.02288 0.02963 0.03262 155 2S 0.00681 0.08715 -0.01007 0.01980 0.02623 156 20 H 1S 0.01068 0.13664 -0.02288 0.02963 -0.03263 157 2S 0.00681 0.08715 -0.01007 0.01980 -0.02623 158 21 H 1S 0.00218 0.03450 0.13882 0.12171 0.00000 159 2S -0.00302 0.03206 0.08836 0.07174 0.00000 160 22 O 1S -0.00910 -0.02370 0.00788 -0.01537 -0.00295 161 2S 0.02235 0.05359 -0.01824 0.03494 0.00590 162 2PX -0.00498 -0.03447 0.12101 0.07572 0.08970 163 2PY -0.03240 -0.16775 0.00886 -0.10479 -0.01373 164 2PZ 0.01347 -0.03768 0.12120 0.08965 -0.07406 165 3S 0.02508 0.08001 -0.02701 0.05576 0.01806 166 3PX -0.00597 -0.02331 0.06985 0.04060 0.04836 167 3PY -0.01912 -0.09919 0.00621 -0.06274 -0.00506 168 3PZ 0.00840 -0.01773 0.07188 0.05364 -0.03807 169 4XX 0.00178 0.00587 0.00008 0.00377 0.00002 170 4YY -0.00224 -0.01439 0.00050 -0.00898 -0.00144 171 4ZZ 0.00080 0.00654 0.00041 0.00320 -0.00047 172 4XY -0.00266 -0.01005 0.00846 0.00177 0.00392 173 4XZ 0.00017 -0.00429 0.00159 -0.00085 -0.00043 174 4YZ 0.00191 0.00204 0.00855 0.00892 -0.00299 175 23 O 1S -0.00910 -0.02370 0.00788 -0.01537 0.00295 176 2S 0.02235 0.05359 -0.01824 0.03494 -0.00590 177 2PX -0.00499 -0.03447 0.12101 0.07572 -0.08970 178 2PY 0.03239 0.16774 -0.00887 0.10479 -0.01374 179 2PZ 0.01347 -0.03768 0.12120 0.08965 0.07405 180 3S 0.02508 0.08001 -0.02701 0.05576 -0.01806 181 3PX -0.00598 -0.02331 0.06985 0.04060 -0.04836 182 3PY 0.01912 0.09919 -0.00621 0.06274 -0.00506 183 3PZ 0.00840 -0.01773 0.07188 0.05364 0.03807 184 4XX 0.00178 0.00587 0.00008 0.00377 -0.00002 185 4YY -0.00224 -0.01439 0.00050 -0.00898 0.00144 186 4ZZ 0.00080 0.00654 0.00041 0.00320 0.00046 187 4XY 0.00266 0.01005 -0.00846 -0.00177 0.00392 188 4XZ 0.00017 -0.00429 0.00159 -0.00085 0.00043 189 4YZ -0.00191 -0.00204 -0.00855 -0.00892 -0.00299 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 1 1 C 1S 0.00145 -0.02773 0.00133 0.00250 -0.02560 2 2S -0.00073 0.05675 -0.00183 -0.00400 0.06154 3 2PX 0.03660 0.03204 0.08590 -0.15854 0.06342 4 2PY -0.01719 -0.02662 -0.00836 0.01859 0.27224 5 2PZ 0.08431 0.00721 -0.04122 0.20378 0.07388 6 3S -0.01220 0.08794 -0.00873 -0.01959 0.08028 7 3PX 0.01716 0.01041 0.03184 -0.05694 0.02257 8 3PY -0.01482 0.00014 -0.01121 -0.00159 0.07581 9 3PZ 0.03527 0.01836 -0.01019 0.06741 0.03260 10 4XX 0.00484 -0.00072 0.00147 -0.00309 0.00229 11 4YY -0.00154 0.00362 -0.00053 -0.00209 -0.01246 12 4ZZ -0.00330 -0.00675 -0.00119 0.00467 0.00253 13 4XY 0.00220 0.00125 0.00282 -0.00436 -0.00026 14 4XZ 0.00178 -0.00084 0.00120 0.00173 -0.00052 15 4YZ 0.00279 0.00099 -0.00068 0.00338 0.00213 16 2 H 1S 0.00087 0.03959 -0.00070 -0.01337 -0.15345 17 2S 0.00026 0.02767 -0.00352 -0.01279 -0.15451 18 3 C 1S 0.00351 0.02462 0.00015 -0.00462 -0.00841 19 2S -0.00906 -0.05100 -0.00164 0.00876 0.02267 20 2PX 0.03961 0.03566 0.02038 0.01750 0.09655 21 2PY -0.05634 0.03079 0.03462 -0.17675 0.01489 22 2PZ -0.01226 -0.05809 0.07101 -0.16061 -0.17359 23 3S -0.00572 -0.07289 0.00355 0.01650 0.03054 24 3PX 0.01875 0.00452 0.01335 0.00174 0.02876 25 3PY -0.01492 0.01740 0.01335 -0.06448 0.03419 26 3PZ -0.00469 -0.00740 0.02522 -0.06295 -0.02987 27 4XX 0.00235 0.00114 0.00161 -0.00236 0.00042 28 4YY -0.00099 0.00238 0.00054 -0.00271 -0.00839 29 4ZZ -0.00089 -0.00139 -0.00171 0.00324 0.00302 30 4XY 0.00019 -0.00362 0.00085 -0.00053 -0.00672 31 4XZ -0.00186 0.00210 -0.00280 0.00192 -0.00159 32 4YZ 0.00151 0.00592 -0.00015 0.00164 0.01002 33 4 H 1S -0.00171 -0.07066 0.01673 -0.02076 -0.10561 34 2S 0.00279 -0.05493 0.01635 -0.01925 -0.10276 35 5 C 1S 0.00351 -0.02462 0.00015 -0.00462 0.00841 36 2S -0.00906 0.05100 -0.00164 0.00876 -0.02267 37 2PX 0.03961 -0.03566 0.02038 0.01749 -0.09655 38 2PY 0.05635 0.03079 -0.03462 0.17676 0.01488 39 2PZ -0.01226 0.05809 0.07101 -0.16060 0.17359 40 3S -0.00572 0.07289 0.00355 0.01650 -0.03053 41 3PX 0.01875 -0.00452 0.01335 0.00174 -0.02876 42 3PY 0.01492 0.01739 -0.01335 0.06448 0.03419 43 3PZ -0.00469 0.00740 0.02522 -0.06295 0.02987 44 4XX 0.00235 -0.00114 0.00161 -0.00236 -0.00042 45 4YY -0.00099 -0.00238 0.00054 -0.00271 0.00839 46 4ZZ -0.00089 0.00139 -0.00171 0.00324 -0.00302 47 4XY -0.00019 -0.00362 -0.00085 0.00053 -0.00672 48 4XZ -0.00186 -0.00210 -0.00280 0.00192 0.00159 49 4YZ -0.00151 0.00592 0.00015 -0.00164 0.01002 50 6 H 1S -0.00171 0.07065 0.01673 -0.02076 0.10561 51 2S 0.00279 0.05493 0.01635 -0.01925 0.10276 52 7 C 1S 0.00146 0.02772 0.00133 0.00250 0.02560 53 2S -0.00073 -0.05675 -0.00183 -0.00400 -0.06154 54 2PX 0.03660 -0.03204 0.08590 -0.15854 -0.06342 55 2PY 0.01719 -0.02662 0.00837 -0.01859 0.27224 56 2PZ 0.08431 -0.00722 -0.04122 0.20378 -0.07388 57 3S -0.01220 -0.08794 -0.00873 -0.01959 -0.08028 58 3PX 0.01717 -0.01041 0.03184 -0.05694 -0.02257 59 3PY 0.01482 0.00014 0.01121 0.00159 0.07581 60 3PZ 0.03527 -0.01836 -0.01019 0.06741 -0.03260 61 4XX 0.00484 0.00072 0.00147 -0.00309 -0.00229 62 4YY -0.00154 -0.00362 -0.00053 -0.00209 0.01246 63 4ZZ -0.00330 0.00675 -0.00119 0.00467 -0.00253 64 4XY -0.00220 0.00125 -0.00282 0.00436 -0.00026 65 4XZ 0.00178 0.00084 0.00120 0.00173 0.00052 66 4YZ -0.00279 0.00099 0.00068 -0.00338 0.00213 67 8 H 1S 0.00087 -0.03959 -0.00070 -0.01337 0.15345 68 2S 0.00026 -0.02767 -0.00352 -0.01279 0.15451 69 9 C 1S -0.00116 -0.00484 0.00272 0.00614 0.00813 70 2S 0.00229 0.00759 -0.00644 -0.01437 -0.01328 71 2PX 0.18482 0.00353 0.00977 0.15769 0.05159 72 2PY 0.00414 0.00034 0.04542 -0.11216 0.01614 73 2PZ 0.18252 -0.06271 0.13109 -0.11239 -0.13095 74 3S 0.00628 0.02263 -0.00298 -0.02463 -0.06432 75 3PX 0.08235 -0.00964 -0.00135 0.06597 0.02052 76 3PY 0.00238 -0.01058 0.01846 -0.05665 0.04176 77 3PZ 0.08248 -0.02305 0.06197 -0.04763 -0.06388 78 4XX 0.00767 -0.00112 0.00465 -0.00090 -0.00383 79 4YY 0.00008 -0.00164 -0.00130 0.00105 0.00522 80 4ZZ -0.00637 0.00150 -0.00426 0.00263 0.00082 81 4XY 0.00094 0.00079 -0.00036 0.00199 -0.00014 82 4XZ 0.00411 0.00214 0.00052 0.00431 0.00579 83 4YZ 0.00199 -0.00485 0.00138 -0.00083 -0.00635 84 10 H 1S -0.10437 0.04537 -0.06522 0.03266 0.07133 85 2S -0.08006 0.04339 -0.04531 0.03585 0.05870 86 11 H 1S 0.13216 -0.00647 0.03999 0.03329 -0.00449 87 2S 0.09707 -0.00148 0.03499 0.03326 -0.00059 88 12 C 1S -0.00116 0.00484 0.00272 0.00614 -0.00813 89 2S 0.00229 -0.00759 -0.00644 -0.01437 0.01328 90 2PX 0.18482 -0.00353 0.00977 0.15769 -0.05160 91 2PY -0.00413 0.00034 -0.04542 0.11217 0.01613 92 2PZ 0.18252 0.06271 0.13109 -0.11239 0.13095 93 3S 0.00628 -0.02263 -0.00298 -0.02463 0.06431 94 3PX 0.08234 0.00964 -0.00134 0.06597 -0.02052 95 3PY -0.00238 -0.01058 -0.01846 0.05665 0.04176 96 3PZ 0.08248 0.02305 0.06197 -0.04763 0.06388 97 4XX 0.00767 0.00112 0.00465 -0.00090 0.00383 98 4YY 0.00008 0.00164 -0.00130 0.00105 -0.00522 99 4ZZ -0.00637 -0.00150 -0.00426 0.00263 -0.00082 100 4XY -0.00094 0.00079 0.00036 -0.00199 -0.00014 101 4XZ 0.00411 -0.00214 0.00052 0.00431 -0.00579 102 4YZ -0.00199 -0.00485 -0.00138 0.00083 -0.00635 103 13 H 1S -0.10437 -0.04537 -0.06522 0.03266 -0.07132 104 2S -0.08006 -0.04339 -0.04531 0.03585 -0.05870 105 14 H 1S 0.13216 0.00647 0.03999 0.03329 0.00449 106 2S 0.09707 0.00148 0.03499 0.03326 0.00059 107 15 C 1S -0.01966 0.00000 0.01811 0.01217 0.00000 108 2S 0.04225 0.00000 -0.03669 -0.02627 0.00000 109 2PX -0.07535 0.00000 0.28437 0.05815 0.00000 110 2PY 0.00000 0.19996 0.00000 0.00000 -0.03948 111 2PZ 0.16649 0.00000 -0.04897 -0.06074 0.00000 112 3S 0.05165 0.00000 -0.04848 -0.02784 0.00000 113 3PX -0.03060 0.00000 0.10743 0.02133 0.00000 114 3PY 0.00000 0.09470 0.00000 0.00000 -0.01171 115 3PZ 0.06492 0.00000 -0.02258 -0.01975 0.00000 116 4XX 0.00340 0.00000 -0.01997 -0.00619 0.00000 117 4YY -0.01564 0.00000 0.02649 0.01445 0.00000 118 4ZZ 0.01033 0.00000 -0.00577 -0.00731 0.00000 119 4XY 0.00000 0.00634 0.00000 0.00000 -0.00102 120 4XZ 0.00552 0.00000 -0.00845 -0.00037 0.00000 121 4YZ 0.00000 -0.00861 0.00000 0.00000 0.00335 122 16 C 1S -0.01789 -0.03384 0.00131 -0.00311 0.01514 123 2S 0.04099 0.06694 -0.00458 0.00222 -0.02382 124 2PX -0.08186 0.14997 0.11137 0.08813 -0.02017 125 2PY 0.03006 0.06199 -0.00849 -0.03312 -0.01385 126 2PZ -0.00877 -0.16949 -0.16967 -0.05355 0.03262 127 3S 0.04767 0.11259 -0.00818 0.01795 -0.10324 128 3PX -0.03789 0.05296 0.03818 0.03158 -0.00158 129 3PY 0.01776 -0.00313 -0.00487 -0.00918 0.03329 130 3PZ -0.00608 -0.05072 -0.06993 -0.01701 0.00053 131 4XX -0.00349 -0.01110 -0.00550 -0.00705 0.00069 132 4YY 0.00131 0.00355 0.00269 0.00222 0.00191 133 4ZZ -0.00073 0.00321 0.00417 0.00339 -0.00015 134 4XY -0.00173 0.01582 0.00605 0.00047 -0.00145 135 4XZ -0.00274 0.00481 0.00129 0.00341 -0.00086 136 4YZ 0.00163 -0.01902 -0.00419 -0.00103 0.00519 137 17 C 1S -0.01789 0.03384 0.00131 -0.00311 -0.01514 138 2S 0.04099 -0.06694 -0.00458 0.00222 0.02382 139 2PX -0.08185 -0.14997 0.11137 0.08813 0.02017 140 2PY -0.03006 0.06198 0.00850 0.03312 -0.01386 141 2PZ -0.00877 0.16949 -0.16966 -0.05355 -0.03262 142 3S 0.04767 -0.11259 -0.00818 0.01794 0.10324 143 3PX -0.03789 -0.05296 0.03818 0.03158 0.00157 144 3PY -0.01776 -0.00313 0.00487 0.00918 0.03329 145 3PZ -0.00608 0.05072 -0.06993 -0.01701 -0.00053 146 4XX -0.00349 0.01110 -0.00550 -0.00705 -0.00069 147 4YY 0.00131 -0.00355 0.00269 0.00222 -0.00191 148 4ZZ -0.00073 -0.00321 0.00417 0.00338 0.00015 149 4XY 0.00173 0.01582 -0.00605 -0.00047 -0.00145 150 4XZ -0.00274 -0.00481 0.00129 0.00341 0.00086 151 4YZ -0.00163 -0.01902 0.00419 0.00103 0.00519 152 18 H 1S 0.03727 0.00000 -0.18262 -0.04073 0.00000 153 2S 0.02366 0.00000 -0.14251 -0.02901 0.00000 154 19 H 1S 0.01174 0.16942 0.08625 0.02650 -0.03444 155 2S -0.00542 0.13586 0.06732 0.01688 -0.02578 156 20 H 1S 0.01174 -0.16942 0.08625 0.02650 0.03444 157 2S -0.00542 -0.13586 0.06732 0.01687 0.02579 158 21 H 1S 0.10876 0.00000 -0.03088 -0.05038 0.00000 159 2S 0.07373 0.00000 -0.01849 -0.04299 0.00000 160 22 O 1S 0.01284 -0.01396 -0.01825 -0.01359 0.00468 161 2S -0.02808 0.03184 0.04015 0.02822 -0.00709 162 2PX 0.10182 0.21108 -0.17361 -0.09718 -0.03998 163 2PY -0.04060 -0.03148 0.04007 -0.03060 0.03186 164 2PZ -0.05618 -0.12280 0.13499 0.08740 -0.00545 165 3S -0.05903 0.06577 0.08278 0.06084 -0.03295 166 3PX 0.05328 0.11033 -0.09396 -0.05456 -0.02865 167 3PY -0.02217 -0.00999 0.02090 -0.02382 0.01622 168 3PZ -0.02694 -0.05924 0.07567 0.05389 -0.00576 169 4XX 0.00335 0.00029 -0.00907 -0.00183 0.00038 170 4YY -0.00300 -0.00177 0.00358 -0.00247 0.00235 171 4ZZ 0.00416 -0.00364 0.00038 -0.00113 0.00172 172 4XY 0.00359 0.00866 -0.00565 -0.00419 -0.00130 173 4XZ -0.00331 0.00153 0.00194 0.00207 -0.00115 174 4YZ -0.00106 -0.00500 0.00651 0.00349 0.00008 175 23 O 1S 0.01284 0.01396 -0.01825 -0.01359 -0.00467 176 2S -0.02808 -0.03184 0.04015 0.02822 0.00708 177 2PX 0.10183 -0.21108 -0.17361 -0.09719 0.03998 178 2PY 0.04060 -0.03148 -0.04008 0.03060 0.03185 179 2PZ -0.05618 0.12280 0.13499 0.08741 0.00545 180 3S -0.05903 -0.06578 0.08278 0.06084 0.03294 181 3PX 0.05328 -0.11033 -0.09396 -0.05456 0.02865 182 3PY 0.02217 -0.01000 -0.02090 0.02381 0.01621 183 3PZ -0.02694 0.05924 0.07567 0.05389 0.00575 184 4XX 0.00335 -0.00029 -0.00907 -0.00183 -0.00038 185 4YY -0.00300 0.00177 0.00358 -0.00247 -0.00235 186 4ZZ 0.00416 0.00364 0.00038 -0.00113 -0.00172 187 4XY -0.00359 0.00866 0.00565 0.00419 -0.00130 188 4XZ -0.00331 -0.00153 0.00194 0.00207 0.00115 189 4YZ 0.00106 -0.00500 -0.00651 -0.00349 0.00008 31 32 33 34 35 O O O O O Eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 1 1 C 1S -0.00051 -0.00563 0.00326 -0.00939 0.00806 2 2S 0.00092 0.01325 -0.00923 0.02422 -0.02117 3 2PX -0.01554 0.00797 0.08302 0.09711 0.00018 4 2PY -0.02212 0.04071 -0.10194 0.02356 -0.06577 5 2PZ 0.03908 0.05680 0.04984 0.08939 0.02115 6 3S -0.00251 0.01695 0.01427 0.01030 0.00226 7 3PX 0.01572 0.00027 0.05607 0.05019 0.01369 8 3PY -0.01384 -0.00064 -0.01506 0.00439 -0.02027 9 3PZ -0.01613 0.02458 0.04584 0.05744 0.01570 10 4XX -0.00157 -0.00432 -0.00001 -0.00682 0.00364 11 4YY 0.00227 -0.00308 0.00454 -0.00449 0.00270 12 4ZZ 0.00011 0.00398 -0.00509 0.00561 -0.00426 13 4XY -0.00422 0.00582 0.00277 0.00141 -0.00001 14 4XZ 0.00079 -0.00079 0.00168 -0.00341 0.00235 15 4YZ 0.00990 -0.00391 0.00156 0.00227 0.00048 16 2 H 1S 0.01749 -0.02451 0.05544 -0.02407 0.03340 17 2S 0.01236 -0.03501 0.06518 -0.02433 0.02828 18 3 C 1S -0.01825 0.00530 0.00573 -0.00734 0.00685 19 2S 0.04229 -0.01019 -0.00558 0.01774 -0.01481 20 2PX 0.07325 0.01525 0.02621 0.12076 -0.00685 21 2PY 0.17584 -0.16769 -0.00669 -0.07625 0.00250 22 2PZ -0.12206 0.02295 0.04810 -0.00957 0.02062 23 3S 0.06737 -0.02135 -0.07667 0.00526 -0.02643 24 3PX 0.02899 0.01625 0.01296 0.06315 -0.00681 25 3PY 0.04765 -0.05173 -0.02089 -0.02557 0.00107 26 3PZ -0.04612 0.01155 0.04593 0.00420 0.01404 27 4XX -0.00340 0.00225 0.00141 0.00071 0.00108 28 4YY 0.00505 -0.00318 0.00416 -0.00071 0.00254 29 4ZZ -0.00741 0.00514 -0.00321 -0.00141 -0.00146 30 4XY -0.00152 0.00147 -0.00231 0.00173 0.00009 31 4XZ 0.00463 -0.00523 -0.00231 -0.00495 0.00117 32 4YZ 0.00210 -0.00033 -0.00177 0.00137 -0.00043 33 4 H 1S -0.11617 0.05925 0.01320 -0.00102 0.00281 34 2S -0.11388 0.05878 0.00419 0.00463 0.00152 35 5 C 1S -0.01826 0.00530 -0.00572 -0.00735 -0.00685 36 2S 0.04229 -0.01019 0.00558 0.01774 0.01481 37 2PX 0.07326 0.01525 -0.02622 0.12075 0.00685 38 2PY -0.17584 0.16769 -0.00670 0.07625 0.00250 39 2PZ -0.12207 0.02295 -0.04809 -0.00957 -0.02062 40 3S 0.06738 -0.02134 0.07667 0.00527 0.02643 41 3PX 0.02899 0.01625 -0.01297 0.06315 0.00681 42 3PY -0.04765 0.05173 -0.02089 0.02557 0.00107 43 3PZ -0.04612 0.01155 -0.04593 0.00420 -0.01404 44 4XX -0.00340 0.00225 -0.00141 0.00071 -0.00108 45 4YY 0.00504 -0.00318 -0.00416 -0.00071 -0.00254 46 4ZZ -0.00741 0.00514 0.00321 -0.00141 0.00146 47 4XY 0.00152 -0.00147 -0.00231 -0.00173 0.00009 48 4XZ 0.00463 -0.00523 0.00231 -0.00495 -0.00117 49 4YZ -0.00210 0.00033 -0.00177 -0.00137 -0.00043 50 6 H 1S -0.11618 0.05925 -0.01320 -0.00102 -0.00281 51 2S -0.11388 0.05878 -0.00419 0.00463 -0.00152 52 7 C 1S -0.00051 -0.00563 -0.00326 -0.00939 -0.00806 53 2S 0.00093 0.01325 0.00923 0.02423 0.02117 54 2PX -0.01554 0.00797 -0.08303 0.09710 -0.00018 55 2PY 0.02211 -0.04071 -0.10194 -0.02357 -0.06577 56 2PZ 0.03908 0.05680 -0.04985 0.08938 -0.02115 57 3S -0.00250 0.01695 -0.01427 0.01030 -0.00226 58 3PX 0.01572 0.00027 -0.05608 0.05018 -0.01369 59 3PY 0.01384 0.00064 -0.01506 -0.00439 -0.02027 60 3PZ -0.01613 0.02458 -0.04585 0.05744 -0.01570 61 4XX -0.00157 -0.00432 0.00001 -0.00682 -0.00364 62 4YY 0.00227 -0.00308 -0.00454 -0.00449 -0.00270 63 4ZZ 0.00011 0.00398 0.00509 0.00561 0.00426 64 4XY 0.00422 -0.00582 0.00277 -0.00141 -0.00001 65 4XZ 0.00079 -0.00079 -0.00168 -0.00341 -0.00235 66 4YZ -0.00990 0.00391 0.00156 -0.00227 0.00048 67 8 H 1S 0.01749 -0.02451 -0.05544 -0.02408 -0.03340 68 2S 0.01236 -0.03501 -0.06518 -0.02433 -0.02828 69 9 C 1S 0.01618 -0.01282 -0.00660 0.00104 -0.00459 70 2S -0.03489 0.02970 0.01211 -0.00556 0.00416 71 2PX 0.08271 -0.09700 -0.13196 -0.07322 -0.12337 72 2PY 0.16948 -0.17688 -0.00395 0.08671 -0.00090 73 2PZ -0.10833 0.00328 -0.15894 -0.07871 -0.09116 74 3S -0.07104 0.03657 0.04645 0.00544 0.04718 75 3PX 0.05018 -0.04741 -0.05929 -0.03982 -0.07240 76 3PY 0.06560 -0.08130 -0.01880 0.04066 -0.01406 77 3PZ -0.04377 0.00599 -0.06336 -0.03351 -0.03993 78 4XX 0.00112 -0.00761 -0.00483 -0.00715 -0.00552 79 4YY -0.00555 0.00533 -0.00250 -0.00313 -0.00141 80 4ZZ 0.00949 -0.00152 0.00687 0.01036 0.00483 81 4XY -0.00032 0.00028 -0.00732 -0.00003 -0.00715 82 4XZ 0.00233 -0.00412 -0.00382 -0.00403 -0.00455 83 4YZ -0.00075 -0.00037 -0.01189 0.00012 -0.00668 84 10 H 1S 0.08867 -0.02238 0.11571 0.07493 0.07136 85 2S 0.09364 -0.01841 0.11087 0.07458 0.06850 86 11 H 1S 0.04067 -0.08072 -0.11241 -0.04869 -0.09758 87 2S 0.03428 -0.07641 -0.10894 -0.04721 -0.09216 88 12 C 1S 0.01618 -0.01282 0.00660 0.00104 0.00459 89 2S -0.03489 0.02970 -0.01211 -0.00556 -0.00416 90 2PX 0.08271 -0.09700 0.13196 -0.07320 0.12337 91 2PY -0.16947 0.17688 -0.00394 -0.08671 -0.00090 92 2PZ -0.10834 0.00328 0.15895 -0.07869 0.09116 93 3S -0.07104 0.03657 -0.04645 0.00543 -0.04718 94 3PX 0.05018 -0.04741 0.05929 -0.03982 0.07240 95 3PY -0.06560 0.08130 -0.01879 -0.04066 -0.01406 96 3PZ -0.04377 0.00599 0.06337 -0.03350 0.03993 97 4XX 0.00112 -0.00761 0.00483 -0.00715 0.00552 98 4YY -0.00555 0.00533 0.00250 -0.00313 0.00140 99 4ZZ 0.00949 -0.00152 -0.00687 0.01036 -0.00483 100 4XY 0.00032 -0.00028 -0.00732 0.00003 -0.00715 101 4XZ 0.00233 -0.00412 0.00382 -0.00403 0.00455 102 4YZ 0.00075 0.00037 -0.01189 -0.00012 -0.00668 103 13 H 1S 0.08868 -0.02237 -0.11572 0.07492 -0.07136 104 2S 0.09364 -0.01841 -0.11087 0.07456 -0.06850 105 14 H 1S 0.04066 -0.08073 0.11241 -0.04868 0.09758 106 2S 0.03428 -0.07641 0.10895 -0.04720 0.09216 107 15 C 1S -0.02244 -0.02757 0.00000 0.01611 0.00000 108 2S 0.05425 0.06619 0.00000 -0.04071 0.00000 109 2PX 0.11345 0.13266 0.00000 0.01656 0.00000 110 2PY 0.00000 0.00000 0.04816 0.00000 -0.18310 111 2PZ -0.00606 0.00954 -0.00001 0.22079 0.00000 112 3S 0.06528 0.07421 0.00000 -0.05053 0.00000 113 3PX 0.04387 0.05036 0.00000 -0.02435 0.00000 114 3PY 0.00000 0.00000 0.00489 0.00000 -0.02567 115 3PZ -0.00567 -0.01113 0.00000 0.07626 0.00000 116 4XX -0.00113 -0.00204 0.00000 -0.01537 0.00000 117 4YY -0.00604 -0.01033 0.00000 -0.00067 0.00000 118 4ZZ 0.00617 0.01056 0.00000 0.01661 0.00000 119 4XY 0.00000 0.00000 0.01386 0.00000 -0.02049 120 4XZ -0.00655 -0.00837 0.00000 0.00146 0.00000 121 4YZ 0.00000 0.00000 0.00632 0.00000 0.00893 122 16 C 1S 0.00882 0.01298 -0.00689 -0.00101 0.03571 123 2S -0.02056 -0.02769 0.01617 0.00833 -0.07865 124 2PX -0.06649 -0.10566 0.02503 -0.11267 0.04130 125 2PY 0.14417 0.18398 -0.01366 -0.18249 -0.01274 126 2PZ -0.05469 -0.07357 0.12451 -0.10656 -0.03559 127 3S -0.04045 -0.05509 0.02505 -0.00667 -0.13202 128 3PX -0.03762 -0.04915 0.05826 -0.06359 -0.02071 129 3PY 0.02969 0.04149 -0.02544 -0.06060 0.03829 130 3PZ -0.01636 -0.03881 0.04743 -0.07601 0.00093 131 4XX 0.00469 0.01002 -0.00040 -0.00009 -0.00042 132 4YY -0.00539 -0.00736 -0.00515 0.00508 0.00929 133 4ZZ 0.00424 0.00350 0.00592 -0.00895 -0.00418 134 4XY 0.00566 0.00593 0.00367 -0.00150 -0.00532 135 4XZ -0.00535 -0.00646 -0.00271 0.00418 0.00841 136 4YZ -0.00315 -0.00336 0.00847 0.00735 0.00320 137 17 C 1S 0.00882 0.01298 0.00689 -0.00101 -0.03571 138 2S -0.02056 -0.02769 -0.01617 0.00833 0.07865 139 2PX -0.06649 -0.10565 -0.02502 -0.11268 -0.04130 140 2PY -0.14417 -0.18398 -0.01368 0.18249 -0.01274 141 2PZ -0.05469 -0.07357 -0.12450 -0.10657 0.03559 142 3S -0.04045 -0.05509 -0.02505 -0.00668 0.13202 143 3PX -0.03762 -0.04915 -0.05825 -0.06360 0.02071 144 3PY -0.02969 -0.04149 -0.02545 0.06059 0.03829 145 3PZ -0.01636 -0.03881 -0.04743 -0.07601 -0.00093 146 4XX 0.00469 0.01002 0.00041 -0.00009 0.00042 147 4YY -0.00539 -0.00736 0.00515 0.00508 -0.00929 148 4ZZ 0.00424 0.00350 -0.00591 -0.00895 0.00418 149 4XY -0.00566 -0.00593 0.00367 0.00151 -0.00532 150 4XZ -0.00535 -0.00646 0.00271 0.00418 -0.00841 151 4YZ 0.00315 0.00336 0.00848 -0.00735 0.00320 152 18 H 1S -0.04111 -0.05093 0.00000 -0.08176 0.00000 153 2S -0.04798 -0.06290 0.00000 -0.07924 0.00000 154 19 H 1S 0.06851 0.07625 -0.04610 -0.05895 -0.02361 155 2S 0.07623 0.07345 -0.04501 -0.05796 0.00037 156 20 H 1S 0.06851 0.07625 0.04611 -0.05895 0.02361 157 2S 0.07623 0.07344 0.04501 -0.05796 -0.00038 158 21 H 1S 0.03117 0.05563 -0.00001 0.13034 0.00000 159 2S 0.00813 0.04282 -0.00001 0.13193 0.00000 160 22 O 1S 0.02619 0.03221 -0.01215 -0.02281 0.03658 161 2S -0.05161 -0.06571 0.02833 0.04297 -0.07398 162 2PX 0.03851 0.05687 -0.16252 -0.07958 0.09716 163 2PY 0.14459 0.18258 -0.10952 -0.12259 0.35714 164 2PZ -0.05135 -0.10026 -0.17347 -0.09460 0.07132 165 3S -0.12398 -0.14455 0.02816 0.11624 -0.14553 166 3PX 0.02592 0.03995 -0.11856 -0.05469 0.07256 167 3PY 0.08914 0.11653 -0.07474 -0.07325 0.23901 168 3PZ -0.03470 -0.06721 -0.11470 -0.06050 0.04910 169 4XX -0.00164 -0.00342 -0.00367 -0.00873 0.00238 170 4YY 0.01116 0.01301 -0.00376 -0.00916 0.01765 171 4ZZ 0.00289 0.00362 0.00474 0.00467 -0.00107 172 4XY 0.00092 0.00145 -0.00838 0.00003 0.00808 173 4XZ -0.00088 -0.00186 -0.00243 -0.00386 -0.00110 174 4YZ -0.00058 -0.00253 -0.00595 -0.00516 0.00132 175 23 O 1S 0.02619 0.03221 0.01215 -0.02281 -0.03658 176 2S -0.05161 -0.06571 -0.02833 0.04296 0.07398 177 2PX 0.03851 0.05687 0.16253 -0.07956 -0.09717 178 2PY -0.14458 -0.18258 -0.10954 0.12257 0.35714 179 2PZ -0.05136 -0.10027 0.17348 -0.09458 -0.07131 180 3S -0.12398 -0.14455 -0.02818 0.11624 0.14553 181 3PX 0.02592 0.03995 0.11856 -0.05468 -0.07256 182 3PY -0.08914 -0.11652 -0.07476 0.07324 0.23901 183 3PZ -0.03470 -0.06721 0.11470 -0.06049 -0.04910 184 4XX -0.00164 -0.00342 0.00367 -0.00873 -0.00238 185 4YY 0.01115 0.01301 0.00376 -0.00916 -0.01765 186 4ZZ 0.00289 0.00362 -0.00474 0.00467 0.00107 187 4XY -0.00092 -0.00145 -0.00838 -0.00003 0.00808 188 4XZ -0.00088 -0.00186 0.00243 -0.00386 0.00110 189 4YZ 0.00058 0.00253 -0.00595 0.00516 0.00132 36 37 38 39 40 O O O O O Eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 1 1 C 1S -0.01038 -0.00365 0.00052 0.01360 -0.01252 2 2S 0.02621 0.00432 0.00520 -0.02316 0.02010 3 2PX 0.10996 -0.14502 0.06348 0.09010 -0.23834 4 2PY 0.02158 -0.03612 0.18644 -0.06734 0.08153 5 2PZ -0.10674 0.18814 0.02142 0.07797 -0.17262 6 3S 0.02007 0.05893 -0.02343 -0.08341 0.08108 7 3PX 0.05735 -0.04703 0.02082 0.05458 -0.18788 8 3PY -0.00857 0.02075 0.05337 -0.06723 0.04919 9 3PZ -0.05897 0.07574 0.01155 0.05314 -0.13469 10 4XX -0.00383 -0.00831 0.00788 -0.00385 0.00748 11 4YY -0.00084 0.00354 -0.02058 0.00279 -0.00191 12 4ZZ 0.00238 0.00243 0.00985 0.00602 -0.00590 13 4XY 0.00280 -0.00402 -0.00408 0.00553 -0.00302 14 4XZ -0.00407 0.00049 -0.00399 0.01024 -0.00276 15 4YZ -0.00423 0.00704 -0.00247 0.00196 -0.00244 16 2 H 1S -0.00971 0.03345 -0.15606 0.02662 -0.01806 17 2S -0.03112 0.03850 -0.17137 0.03254 -0.04975 18 3 C 1S -0.00545 -0.00343 0.00471 -0.00857 0.00389 19 2S 0.01196 0.02224 -0.01555 0.00879 -0.00852 20 2PX -0.01555 0.06256 -0.00365 0.26240 -0.17259 21 2PY -0.00274 -0.01954 -0.21236 0.01437 0.02465 22 2PZ 0.10120 -0.17183 -0.00474 0.10511 -0.03388 23 3S 0.04006 -0.07960 -0.00311 0.06235 0.01520 24 3PX 0.02043 0.00939 0.00182 0.17192 -0.11434 25 3PY 0.00514 -0.04779 -0.07730 0.00007 0.05003 26 3PZ 0.02526 -0.01162 -0.01291 0.05524 -0.03920 27 4XX 0.00049 -0.00257 0.00262 0.00038 -0.00365 28 4YY 0.00001 0.00131 -0.00904 0.00166 -0.00310 29 4ZZ 0.00228 -0.00254 0.00913 -0.00664 0.00881 30 4XY 0.00156 -0.00523 0.00116 0.00734 0.01251 31 4XZ -0.00516 0.00480 -0.00537 -0.00113 0.00525 32 4YZ -0.00860 0.01432 -0.00442 0.00566 0.00047 33 4 H 1S 0.07402 -0.11248 0.07620 -0.02598 0.03210 34 2S 0.07394 -0.14742 0.08568 -0.02537 0.04363 35 5 C 1S 0.00545 0.00343 0.00471 -0.00857 -0.00389 36 2S -0.01196 -0.02224 -0.01555 0.00879 0.00852 37 2PX 0.01555 -0.06256 -0.00365 0.26240 0.17256 38 2PY -0.00275 -0.01955 0.21236 -0.01436 0.02465 39 2PZ -0.10120 0.17183 -0.00473 0.10511 0.03386 40 3S -0.04006 0.07960 -0.00311 0.06236 -0.01520 41 3PX -0.02043 -0.00939 0.00182 0.17192 0.11431 42 3PY 0.00514 -0.04779 0.07729 -0.00007 0.05002 43 3PZ -0.02526 0.01162 -0.01291 0.05524 0.03918 44 4XX -0.00049 0.00257 0.00262 0.00038 0.00365 45 4YY -0.00001 -0.00131 -0.00904 0.00166 0.00310 46 4ZZ -0.00228 0.00254 0.00913 -0.00664 -0.00881 47 4XY 0.00156 -0.00523 -0.00116 -0.00734 0.01251 48 4XZ 0.00516 -0.00480 -0.00537 -0.00113 -0.00525 49 4YZ -0.00860 0.01432 0.00442 -0.00566 0.00047 50 6 H 1S -0.07402 0.11248 0.07621 -0.02598 -0.03210 51 2S -0.07394 0.14742 0.08568 -0.02537 -0.04363 52 7 C 1S 0.01038 0.00365 0.00052 0.01361 0.01252 53 2S -0.02621 -0.00432 0.00520 -0.02316 -0.02010 54 2PX -0.10996 0.14501 0.06348 0.09010 0.23835 55 2PY 0.02158 -0.03611 -0.18644 0.06733 0.08153 56 2PZ 0.10674 -0.18815 0.02141 0.07797 0.17263 57 3S -0.02007 -0.05893 -0.02344 -0.08342 -0.08110 58 3PX -0.05735 0.04703 0.02082 0.05458 0.18789 59 3PY -0.00857 0.02075 -0.05337 0.06724 0.04920 60 3PZ 0.05897 -0.07574 0.01154 0.05314 0.13470 61 4XX 0.00383 0.00831 0.00788 -0.00385 -0.00748 62 4YY 0.00084 -0.00354 -0.02058 0.00279 0.00191 63 4ZZ -0.00239 -0.00243 0.00985 0.00602 0.00590 64 4XY 0.00280 -0.00402 0.00408 -0.00553 -0.00302 65 4XZ 0.00407 -0.00049 -0.00399 0.01024 0.00276 66 4YZ -0.00423 0.00704 0.00247 -0.00196 -0.00244 67 8 H 1S 0.00971 -0.03344 -0.15606 0.02662 0.01806 68 2S 0.03112 -0.03849 -0.17137 0.03254 0.04975 69 9 C 1S 0.00285 -0.00736 0.00612 0.00357 0.00727 70 2S -0.01011 0.01766 -0.01713 -0.00924 -0.01156 71 2PX 0.18996 -0.10587 -0.03116 -0.00761 -0.06173 72 2PY -0.00999 0.01415 0.26545 -0.06589 0.01244 73 2PZ 0.00271 0.19472 0.01934 -0.04405 -0.05401 74 3S -0.00558 0.05676 -0.00442 -0.00820 -0.06482 75 3PX 0.09395 -0.06532 -0.02603 -0.00939 -0.04003 76 3PY 0.00200 0.00324 0.13070 -0.04385 0.02229 77 3PZ 0.01027 0.10448 0.01740 0.00290 -0.01205 78 4XX 0.00516 0.00491 0.00671 -0.00770 -0.01393 79 4YY -0.00083 0.00028 -0.01192 0.00217 0.00384 80 4ZZ -0.00198 -0.00873 0.00828 0.00532 0.01128 81 4XY 0.01180 -0.00619 0.00351 -0.00114 -0.00449 82 4XZ 0.00643 -0.00378 -0.00174 -0.00082 -0.00361 83 4YZ 0.00053 0.01228 -0.00189 0.00164 -0.00131 84 10 H 1S -0.01555 -0.12294 0.05414 0.01783 0.06350 85 2S -0.00990 -0.12901 0.06148 0.04649 0.10814 86 11 H 1S 0.11716 -0.00568 0.04352 -0.04225 -0.08571 87 2S 0.11432 -0.00538 0.04729 -0.04361 -0.10730 88 12 C 1S -0.00285 0.00736 0.00612 0.00357 -0.00728 89 2S 0.01011 -0.01766 -0.01713 -0.00924 0.01157 90 2PX -0.18996 0.10587 -0.03116 -0.00761 0.06172 91 2PY -0.00999 0.01416 -0.26545 0.06589 0.01243 92 2PZ -0.00271 -0.19472 0.01933 -0.04405 0.05401 93 3S 0.00558 -0.05676 -0.00442 -0.00820 0.06484 94 3PX -0.09395 0.06532 -0.02603 -0.00939 0.04003 95 3PY 0.00200 0.00324 -0.13070 0.04385 0.02229 96 3PZ -0.01027 -0.10448 0.01739 0.00290 0.01206 97 4XX -0.00516 -0.00491 0.00671 -0.00770 0.01393 98 4YY 0.00084 -0.00028 -0.01192 0.00217 -0.00384 99 4ZZ 0.00198 0.00873 0.00828 0.00532 -0.01128 100 4XY 0.01180 -0.00619 -0.00351 0.00114 -0.00449 101 4XZ -0.00643 0.00378 -0.00174 -0.00082 0.00361 102 4YZ 0.00053 0.01228 0.00189 -0.00164 -0.00131 103 13 H 1S 0.01555 0.12294 0.05415 0.01783 -0.06350 104 2S 0.00990 0.12901 0.06149 0.04649 -0.10814 105 14 H 1S -0.11716 0.00568 0.04351 -0.04226 0.08571 106 2S -0.11432 0.00538 0.04728 -0.04361 0.10729 107 15 C 1S 0.00000 0.00000 -0.00443 -0.00593 0.00000 108 2S 0.00000 0.00000 0.01311 0.01652 0.00000 109 2PX 0.00000 0.00000 -0.02837 -0.06389 -0.00001 110 2PY -0.04407 -0.03006 0.00000 0.00000 -0.00290 111 2PZ 0.00000 0.00000 -0.07568 -0.07328 -0.00001 112 3S 0.00000 0.00000 0.00838 0.02357 0.00000 113 3PX 0.00000 0.00000 -0.00188 -0.01900 0.00000 114 3PY 0.01935 0.00908 0.00000 0.00000 -0.00957 115 3PZ 0.00000 0.00000 -0.01615 0.03451 0.00000 116 4XX 0.00000 0.00000 0.00877 0.01600 0.00000 117 4YY 0.00000 0.00000 -0.00047 0.00109 0.00000 118 4ZZ 0.00000 0.00000 -0.00854 -0.01900 0.00000 119 4XY 0.00145 0.00357 0.00000 0.00000 0.00820 120 4XZ 0.00000 0.00000 0.00092 0.00233 0.00000 121 4YZ 0.01814 0.01264 0.00000 0.00000 0.00981 122 16 C 1S 0.00083 -0.00098 -0.00263 -0.01245 0.00509 123 2S -0.00318 0.00441 0.00359 0.03465 -0.00526 124 2PX 0.09823 0.05477 0.04948 0.03304 -0.07617 125 2PY 0.02707 0.01298 0.07415 0.00592 0.01086 126 2PZ 0.01445 0.03114 0.04918 0.03109 -0.10467 127 3S -0.02141 -0.02196 0.00553 0.02152 -0.04113 128 3PX 0.03564 0.05124 0.04021 0.04413 -0.04945 129 3PY 0.04882 0.03746 0.02002 0.00677 -0.03335 130 3PZ 0.03307 0.00540 0.03429 0.01948 -0.06232 131 4XX -0.01401 -0.00579 -0.00097 -0.01061 -0.00934 132 4YY 0.00594 0.00205 -0.00285 0.00280 0.00301 133 4ZZ 0.00715 0.00354 0.00431 0.00511 0.00315 134 4XY 0.00348 0.00204 -0.00136 0.00031 -0.00528 135 4XZ 0.00106 -0.00051 -0.00320 -0.00978 -0.01069 136 4YZ 0.00314 0.00315 -0.00357 -0.00002 -0.00712 137 17 C 1S -0.00083 0.00098 -0.00263 -0.01245 -0.00509 138 2S 0.00318 -0.00441 0.00359 0.03465 0.00526 139 2PX -0.09823 -0.05477 0.04948 0.03304 0.07613 140 2PY 0.02707 0.01299 -0.07415 -0.00592 0.01087 141 2PZ -0.01446 -0.03114 0.04918 0.03109 0.10463 142 3S 0.02142 0.02196 0.00553 0.02152 0.04112 143 3PX -0.03565 -0.05124 0.04021 0.04413 0.04943 144 3PY 0.04882 0.03746 -0.02002 -0.00677 -0.03334 145 3PZ -0.03307 -0.00540 0.03429 0.01948 0.06229 146 4XX 0.01401 0.00579 -0.00097 -0.01061 0.00934 147 4YY -0.00594 -0.00205 -0.00285 0.00280 -0.00301 148 4ZZ -0.00715 -0.00354 0.00431 0.00511 -0.00315 149 4XY 0.00348 0.00204 0.00136 -0.00031 -0.00528 150 4XZ -0.00106 0.00051 -0.00320 -0.00978 0.01069 151 4YZ 0.00314 0.00315 0.00357 0.00002 -0.00713 152 18 H 1S 0.00000 0.00000 0.04746 0.08732 0.00001 153 2S 0.00000 0.00000 0.05018 0.10109 0.00002 154 19 H 1S 0.02531 0.00158 0.02692 0.02181 0.06179 155 2S 0.02058 -0.01845 0.02844 0.02314 0.10916 156 20 H 1S -0.02531 -0.00159 0.02692 0.02181 -0.06179 157 2S -0.02058 0.01844 0.02844 0.02314 -0.10915 158 21 H 1S 0.00000 0.00000 -0.05414 -0.09023 -0.00001 159 2S 0.00000 0.00000 -0.06179 -0.16563 -0.00001 160 22 O 1S 0.00889 0.00568 0.00448 -0.00156 0.00467 161 2S -0.01553 -0.00894 -0.00865 0.00131 -0.01291 162 2PX -0.09130 -0.09883 0.06592 0.15497 -0.12930 163 2PY 0.19979 0.09872 0.03135 0.00105 0.00650 164 2PZ -0.24440 -0.16777 0.06283 0.20721 -0.14213 165 3S -0.02647 -0.03400 -0.01695 0.02663 -0.02437 166 3PX -0.06944 -0.07674 0.04572 0.11385 -0.10461 167 3PY 0.13702 0.06455 0.02355 0.01267 0.00471 168 3PZ -0.17026 -0.11498 0.04139 0.14563 -0.11233 169 4XX -0.00450 -0.00291 0.00414 0.00529 0.00148 170 4YY 0.01001 0.00550 0.00142 0.00041 -0.00039 171 4ZZ 0.00129 0.00161 -0.00268 -0.00702 -0.00223 172 4XY -0.00093 -0.00323 0.00143 0.00507 -0.00427 173 4XZ -0.00293 -0.00165 0.00087 -0.00014 0.00227 174 4YZ -0.01015 -0.00658 0.00332 0.00748 -0.00550 175 23 O 1S -0.00889 -0.00568 0.00448 -0.00156 -0.00467 176 2S 0.01554 0.00894 -0.00865 0.00131 0.01291 177 2PX 0.09129 0.09882 0.06593 0.15498 0.12933 178 2PY 0.19979 0.09872 -0.03134 -0.00106 0.00650 179 2PZ 0.24440 0.16777 0.06284 0.20722 0.14218 180 3S 0.02648 0.03401 -0.01695 0.02663 0.02437 181 3PX 0.06943 0.07673 0.04572 0.11385 0.10464 182 3PY 0.13702 0.06455 -0.02354 -0.01267 0.00472 183 3PZ 0.17026 0.11498 0.04140 0.14563 0.11237 184 4XX 0.00450 0.00291 0.00414 0.00529 -0.00148 185 4YY -0.01001 -0.00549 0.00142 0.00041 0.00039 186 4ZZ -0.00129 -0.00161 -0.00268 -0.00702 0.00223 187 4XY -0.00093 -0.00323 -0.00143 -0.00507 -0.00427 188 4XZ 0.00293 0.00165 0.00087 -0.00014 -0.00226 189 4YZ -0.01015 -0.00658 -0.00332 -0.00748 -0.00550 41 42 43 44 45 O V V V V Eigenvalues -- -0.18687 0.00592 0.01911 0.07806 0.10110 1 1 C 1S -0.00348 0.03167 0.00832 0.02719 0.00343 2 2S 0.01741 -0.05157 -0.03448 -0.04909 -0.00935 3 2PX 0.06638 0.26799 0.00873 -0.03294 -0.01441 4 2PY -0.01030 -0.10102 -0.01611 0.09798 -0.02453 5 2PZ 0.02825 0.20409 -0.00733 -0.02053 0.02524 6 3S -0.04125 -0.26070 0.04358 -0.34770 -0.01694 7 3PX 0.02524 0.36640 0.05952 -0.03410 0.05823 8 3PY -0.03284 -0.12826 -0.01291 0.18363 -0.12768 9 3PZ 0.04939 0.25653 -0.03237 -0.05665 0.09958 10 4XX 0.00087 0.00903 -0.00213 -0.00056 -0.00670 11 4YY 0.00182 0.00179 -0.00282 0.01020 0.00341 12 4ZZ -0.00544 -0.00059 0.00975 -0.00432 0.00328 13 4XY 0.00104 -0.00656 -0.00028 0.00489 -0.00363 14 4XZ -0.01262 0.00174 0.02336 0.00573 0.00030 15 4YZ 0.00233 -0.00340 -0.00162 0.00386 -0.00825 16 2 H 1S 0.00888 0.00664 -0.01177 0.03538 0.01042 17 2S 0.01179 0.06046 -0.03628 0.48632 -0.06023 18 3 C 1S -0.00441 -0.00397 -0.00288 0.02690 -0.00905 19 2S 0.00592 0.00444 0.00412 -0.05883 0.01102 20 2PX -0.17731 -0.13636 0.26960 0.03457 -0.04043 21 2PY 0.02495 0.02817 0.00023 0.02256 0.00658 22 2PZ -0.09845 -0.05720 0.14789 -0.05395 0.00361 23 3S 0.01077 0.05949 0.01166 -0.26621 0.09291 24 3PX -0.15463 -0.19108 0.36269 0.09818 -0.05700 25 3PY 0.01991 0.01193 -0.05724 0.06461 -0.00554 26 3PZ -0.09117 -0.09033 0.19672 -0.12530 -0.00101 27 4XX 0.00124 0.00930 -0.00020 0.00465 -0.00370 28 4YY 0.00054 0.00411 -0.00144 -0.00571 0.00207 29 4ZZ -0.00457 -0.01461 0.00052 0.00459 -0.00361 30 4XY -0.00736 -0.01638 -0.01474 0.00572 -0.00324 31 4XZ -0.00225 -0.00658 0.00122 -0.00281 -0.00102 32 4YZ -0.00243 -0.00149 -0.00737 -0.00876 0.00223 33 4 H 1S -0.00822 -0.02304 -0.00738 0.03406 -0.01412 34 2S -0.00956 -0.07804 -0.03739 0.43272 -0.12312 35 5 C 1S -0.00441 -0.00397 0.00288 0.02690 -0.00905 36 2S 0.00592 0.00444 -0.00412 -0.05883 0.01102 37 2PX -0.17734 -0.13641 -0.26958 0.03456 -0.04043 38 2PY -0.02496 -0.02817 0.00023 -0.02256 -0.00658 39 2PZ -0.09846 -0.05723 -0.14788 -0.05396 0.00361 40 3S 0.01077 0.05949 -0.01168 -0.26621 0.09291 41 3PX -0.15466 -0.19114 -0.36265 0.09818 -0.05699 42 3PY -0.01992 -0.01194 -0.05724 -0.06461 0.00554 43 3PZ -0.09118 -0.09037 -0.19670 -0.12530 -0.00101 44 4XX 0.00124 0.00930 0.00020 0.00465 -0.00370 45 4YY 0.00054 0.00411 0.00144 -0.00571 0.00207 46 4ZZ -0.00457 -0.01461 -0.00052 0.00459 -0.00361 47 4XY 0.00736 0.01638 -0.01474 -0.00572 0.00324 48 4XZ -0.00225 -0.00658 -0.00121 -0.00281 -0.00102 49 4YZ 0.00243 0.00149 -0.00737 0.00876 -0.00223 50 6 H 1S -0.00821 -0.02304 0.00738 0.03406 -0.01412 51 2S -0.00955 -0.07803 0.03741 0.43272 -0.12312 52 7 C 1S -0.00348 0.03167 -0.00833 0.02719 0.00343 53 2S 0.01742 -0.05157 0.03449 -0.04909 -0.00935 54 2PX 0.06634 0.26798 -0.00879 -0.03293 -0.01441 55 2PY 0.01028 0.10102 -0.01613 -0.09798 0.02452 56 2PZ 0.02821 0.20409 0.00729 -0.02053 0.02524 57 3S -0.04124 -0.26071 -0.04352 -0.34770 -0.01695 58 3PX 0.02520 0.36638 -0.05961 -0.03410 0.05822 59 3PY 0.03283 0.12825 -0.01294 -0.18362 0.12767 60 3PZ 0.04936 0.25654 0.03231 -0.05665 0.09958 61 4XX 0.00087 0.00903 0.00213 -0.00056 -0.00670 62 4YY 0.00182 0.00179 0.00282 0.01020 0.00341 63 4ZZ -0.00544 -0.00059 -0.00975 -0.00432 0.00328 64 4XY -0.00104 0.00656 -0.00028 -0.00489 0.00363 65 4XZ -0.01263 0.00173 -0.02336 0.00573 0.00030 66 4YZ -0.00233 0.00340 -0.00162 -0.00386 0.00825 67 8 H 1S 0.00888 0.00665 0.01177 0.03538 0.01042 68 2S 0.01178 0.06047 0.03627 0.48631 -0.06021 69 9 C 1S -0.01523 -0.00543 -0.01859 0.05072 0.04032 70 2S 0.03411 0.01320 0.03524 -0.06973 -0.05994 71 2PX -0.05716 -0.00437 -0.04608 -0.03314 -0.15240 72 2PY 0.00312 -0.03285 0.03366 -0.06026 -0.03638 73 2PZ 0.02531 0.03877 0.04705 0.11942 -0.04798 74 3S 0.10902 0.02069 0.17729 -0.71582 -0.59369 75 3PX -0.02210 -0.02597 -0.02192 -0.08723 -0.44670 76 3PY 0.02796 -0.02359 0.08184 -0.17713 -0.19604 77 3PZ 0.02884 0.06347 0.06255 0.30541 -0.14422 78 4XX -0.00556 -0.01795 -0.00209 0.00478 0.01318 79 4YY 0.00340 0.00589 0.00052 -0.00146 -0.00288 80 4ZZ 0.00203 0.01139 -0.00177 0.00822 -0.00116 81 4XY -0.00050 -0.00025 -0.00225 0.00299 0.00991 82 4XZ -0.00337 0.00072 -0.00244 0.00174 0.00968 83 4YZ 0.00107 0.00632 0.00214 -0.01041 0.00650 84 10 H 1S 0.00581 0.02350 -0.00955 0.04242 -0.03098 85 2S -0.00161 0.14467 -0.04678 0.76302 0.02106 86 11 H 1S -0.02804 -0.05352 -0.01303 0.01043 0.07428 87 2S -0.08189 -0.16297 -0.11700 0.30532 0.93752 88 12 C 1S -0.01523 -0.00542 0.01859 0.05072 0.04032 89 2S 0.03411 0.01320 -0.03524 -0.06973 -0.05993 90 2PX -0.05717 -0.00436 0.04608 -0.03314 -0.15240 91 2PY -0.00312 0.03285 0.03365 0.06026 0.03638 92 2PZ 0.02530 0.03876 -0.04706 0.11942 -0.04799 93 3S 0.10901 0.02066 -0.17730 -0.71583 -0.59367 94 3PX -0.02211 -0.02596 0.02193 -0.08723 -0.44669 95 3PY -0.02796 0.02360 0.08183 0.17713 0.19603 96 3PZ 0.02884 0.06346 -0.06257 0.30542 -0.14422 97 4XX -0.00556 -0.01795 0.00209 0.00478 0.01318 98 4YY 0.00340 0.00589 -0.00052 -0.00146 -0.00288 99 4ZZ 0.00203 0.01139 0.00177 0.00822 -0.00116 100 4XY 0.00050 0.00025 -0.00225 -0.00299 -0.00991 101 4XZ -0.00338 0.00072 0.00244 0.00174 0.00968 102 4YZ -0.00107 -0.00632 0.00214 0.01041 -0.00650 103 13 H 1S 0.00583 0.02350 0.00954 0.04242 -0.03098 104 2S -0.00158 0.14468 0.04674 0.76303 0.02105 105 14 H 1S -0.02805 -0.05352 0.01304 0.01044 0.07428 106 2S -0.08191 -0.16295 0.11705 0.30532 0.93751 107 15 C 1S 0.01018 0.00524 0.00000 0.02922 0.00268 108 2S -0.02662 -0.00927 0.00000 -0.05145 0.00157 109 2PX -0.06810 0.00755 0.00000 0.00687 -0.00231 110 2PY 0.00000 0.00000 -0.02402 0.00000 -0.00001 111 2PZ -0.06137 -0.03506 0.00000 -0.03678 0.01005 112 3S -0.05439 -0.06881 0.00001 -0.36676 -0.04080 113 3PX 0.02087 0.05500 -0.00001 0.01932 0.02558 114 3PY 0.00000 0.00000 -0.00633 0.00001 -0.00002 115 3PZ 0.01881 -0.06209 0.00001 -0.12749 0.00924 116 4XX 0.01765 0.00236 0.00000 0.00515 0.00548 117 4YY 0.00308 -0.00353 0.00000 0.00199 -0.01007 118 4ZZ -0.01925 0.00339 0.00000 0.00305 0.00351 119 4XY 0.00000 0.00000 0.00928 0.00000 0.00000 120 4XZ 0.00491 0.00246 0.00000 -0.00124 -0.00208 121 4YZ 0.00000 0.00000 0.00601 0.00000 0.00000 122 16 C 1S 0.01223 -0.01430 0.04005 0.03109 0.02106 123 2S -0.02004 0.03435 -0.08225 -0.05398 -0.06593 124 2PX -0.18850 0.16462 -0.21577 -0.05758 0.10919 125 2PY -0.06411 0.02682 -0.04939 -0.08742 0.01172 126 2PZ -0.20159 0.13146 -0.22199 0.06937 -0.13926 127 3S -0.08787 0.04084 -0.23645 -0.47674 -0.06712 128 3PX -0.13266 0.19757 -0.33388 -0.10233 0.33047 129 3PY -0.05813 0.01546 -0.16177 -0.22394 -0.04358 130 3PZ -0.14414 0.16101 -0.19316 0.13845 -0.28253 131 4XX -0.01176 -0.00663 -0.00020 0.00381 0.01404 132 4YY 0.00092 0.00156 0.00367 0.00043 -0.01369 133 4ZZ 0.01267 -0.00286 0.00831 0.00126 -0.00265 134 4XY 0.00940 -0.01380 -0.01060 0.00465 -0.01552 135 4XZ -0.00347 -0.01242 -0.00150 0.00043 -0.01172 136 4YZ 0.01075 -0.01615 -0.00978 -0.00223 0.01754 137 17 C 1S 0.01223 -0.01431 -0.04004 0.03110 0.02105 138 2S -0.02004 0.03437 0.08225 -0.05399 -0.06593 139 2PX -0.18852 0.16467 0.21573 -0.05758 0.10919 140 2PY 0.06411 -0.02683 -0.04938 0.08742 -0.01173 141 2PZ -0.20161 0.13151 0.22196 0.06936 -0.13925 142 3S -0.08788 0.04088 0.23643 -0.47675 -0.06710 143 3PX -0.13267 0.19764 0.33383 -0.10234 0.33047 144 3PY 0.05814 -0.01550 -0.16177 0.22395 0.04358 145 3PZ -0.14416 0.16105 0.19313 0.13846 -0.28253 146 4XX -0.01176 -0.00663 0.00020 0.00381 0.01404 147 4YY 0.00092 0.00156 -0.00367 0.00043 -0.01369 148 4ZZ 0.01267 -0.00286 -0.00831 0.00126 -0.00265 149 4XY -0.00940 0.01380 -0.01061 -0.00465 0.01552 150 4XZ -0.00347 -0.01242 0.00151 0.00043 -0.01172 151 4YZ -0.01075 0.01614 -0.00978 0.00223 -0.01754 152 18 H 1S 0.08804 0.00329 0.00000 0.01500 0.03175 153 2S 0.15901 0.04557 -0.00001 0.16782 0.08866 154 19 H 1S 0.01948 0.04356 0.05319 0.01143 -0.05490 155 2S 0.04739 0.11615 0.26507 0.58131 -0.36588 156 20 H 1S 0.01949 0.04355 -0.05320 0.01143 -0.05490 157 2S 0.04741 0.11608 -0.26509 0.58132 -0.36591 158 21 H 1S -0.09325 0.01462 0.00000 0.01067 0.01911 159 2S -0.11517 0.11891 -0.00001 0.33506 0.02316 160 22 O 1S -0.00139 -0.00278 0.00234 -0.00267 -0.03526 161 2S -0.00280 0.00537 -0.00574 -0.01226 0.06048 162 2PX 0.14426 -0.02808 -0.07247 -0.00316 0.14891 163 2PY -0.03023 0.00368 -0.01215 -0.00217 0.05966 164 2PZ 0.22289 -0.09536 -0.05655 0.00235 -0.07719 165 3S 0.02305 0.02557 0.00067 0.06643 0.39613 166 3PX 0.12331 -0.02386 -0.08237 0.01573 0.22196 167 3PY -0.02544 0.00557 0.01119 -0.03117 0.11610 168 3PZ 0.18684 -0.10123 -0.07905 0.00378 -0.12363 169 4XX -0.00185 0.00327 0.01079 -0.00811 -0.01129 170 4YY -0.00393 -0.00054 0.00071 -0.00584 -0.00622 171 4ZZ 0.00010 -0.00419 -0.00840 -0.00723 -0.00872 172 4XY 0.00531 0.00101 -0.00168 0.00283 0.00081 173 4XZ 0.00122 0.00172 -0.00164 0.00303 -0.00098 174 4YZ 0.00385 0.00190 -0.00109 -0.00212 -0.00161 175 23 O 1S -0.00138 -0.00278 -0.00234 -0.00267 -0.03526 176 2S -0.00280 0.00537 0.00574 -0.01226 0.06049 177 2PX 0.14424 -0.02807 0.07247 -0.00316 0.14891 178 2PY 0.03023 -0.00368 -0.01215 0.00217 -0.05966 179 2PZ 0.22287 -0.09535 0.05657 0.00235 -0.07719 180 3S 0.02305 0.02557 -0.00067 0.06643 0.39616 181 3PX 0.12329 -0.02384 0.08237 0.01573 0.22196 182 3PY 0.02543 -0.00557 0.01119 0.03117 -0.11611 183 3PZ 0.18681 -0.10121 0.07907 0.00378 -0.12362 184 4XX -0.00185 0.00327 -0.01079 -0.00811 -0.01129 185 4YY -0.00393 -0.00054 -0.00071 -0.00584 -0.00622 186 4ZZ 0.00010 -0.00418 0.00840 -0.00723 -0.00872 187 4XY -0.00531 -0.00101 -0.00168 -0.00283 -0.00081 188 4XZ 0.00122 0.00172 0.00164 0.00303 -0.00098 189 4YZ -0.00384 -0.00190 -0.00109 0.00212 0.00161 46 47 48 49 50 V V V V V Eigenvalues -- 0.10697 0.11331 0.12969 0.13653 0.14143 1 1 C 1S 0.00149 -0.00360 -0.01947 -0.03273 -0.03057 2 2S 0.00523 0.00103 0.02572 0.04551 0.04953 3 2PX -0.08020 0.04435 0.04852 -0.04470 -0.18816 4 2PY 0.07230 0.03206 -0.17732 -0.08184 0.00097 5 2PZ -0.06629 0.00234 0.05234 -0.02460 -0.14920 6 3S -0.10515 0.08324 0.39266 0.47570 0.47027 7 3PX -0.04425 0.03015 0.01516 -0.09574 -0.33438 8 3PY 0.14938 0.07664 -0.54773 -0.28665 -0.04091 9 3PZ -0.19698 0.15062 0.14196 -0.13680 -0.15765 10 4XX -0.00648 -0.00455 0.00044 -0.00022 -0.01774 11 4YY 0.00221 0.00606 -0.00274 -0.01080 0.00434 12 4ZZ 0.00395 -0.00187 -0.00126 0.00310 0.00486 13 4XY 0.00282 -0.00203 -0.00750 0.00203 0.01153 14 4XZ 0.00317 0.00377 -0.00419 -0.00013 -0.00116 15 4YZ 0.00504 0.00345 -0.00726 -0.00069 0.00366 16 2 H 1S 0.01113 0.01844 -0.02395 -0.03545 0.03702 17 2S 0.20950 0.13060 -0.80254 -0.62249 -0.25887 18 3 C 1S -0.01617 0.03673 0.00224 -0.01908 -0.01376 19 2S 0.03350 -0.05959 -0.02813 0.00436 0.02944 20 2PX 0.06719 0.10176 -0.10743 0.00494 0.20183 21 2PY 0.00878 0.07367 -0.05257 -0.06482 -0.00840 22 2PZ 0.02437 -0.09856 0.00792 0.09589 0.10411 23 3S 0.18009 -0.69154 0.22797 0.41466 0.11451 24 3PX 0.10963 0.12231 -0.19687 -0.04794 0.29516 25 3PY -0.07009 0.28260 0.08667 -0.09565 0.05189 26 3PZ 0.09011 -0.20516 -0.00625 0.18594 0.27484 27 4XX -0.00257 0.00748 -0.00316 0.00337 -0.00695 28 4YY -0.00577 -0.00332 0.01050 -0.00357 -0.00218 29 4ZZ 0.00581 -0.00016 -0.00776 -0.00590 0.00592 30 4XY -0.00160 0.00188 0.00205 -0.00301 -0.00637 31 4XZ 0.00045 -0.00187 -0.00051 0.00517 0.00493 32 4YZ -0.00224 -0.00462 0.00173 0.01210 -0.00573 33 4 H 1S 0.00347 0.01066 -0.00163 -0.05628 -0.01022 34 2S -0.10996 0.78413 -0.20060 -0.53888 -0.12387 35 5 C 1S 0.01617 0.03673 -0.00223 -0.01908 0.01377 36 2S -0.03350 -0.05959 0.02813 0.00436 -0.02945 37 2PX -0.06720 0.10176 0.10743 0.00492 -0.20183 38 2PY 0.00878 -0.07367 -0.05257 0.06481 -0.00841 39 2PZ -0.02437 -0.09856 -0.00792 0.09588 -0.10412 40 3S -0.18004 -0.69156 -0.22799 0.41463 -0.11458 41 3PX -0.10964 0.12231 0.19688 -0.04796 -0.29516 42 3PY -0.07008 -0.28260 0.08668 0.09566 0.05186 43 3PZ -0.09010 -0.20517 0.00624 0.18591 -0.27486 44 4XX 0.00257 0.00748 0.00316 0.00337 0.00695 45 4YY 0.00577 -0.00332 -0.01050 -0.00357 0.00218 46 4ZZ -0.00581 -0.00016 0.00776 -0.00590 -0.00592 47 4XY -0.00160 -0.00188 0.00205 0.00301 -0.00637 48 4XZ -0.00045 -0.00187 0.00051 0.00517 -0.00493 49 4YZ -0.00224 0.00462 0.00173 -0.01210 -0.00573 50 6 H 1S -0.00347 0.01066 0.00164 -0.05628 0.01023 51 2S 0.10990 0.78414 0.20062 -0.53885 0.12395 52 7 C 1S -0.00148 -0.00360 0.01947 -0.03272 0.03057 53 2S -0.00523 0.00103 -0.02572 0.04550 -0.04953 54 2PX 0.08020 0.04436 -0.04852 -0.04468 0.18816 55 2PY 0.07231 -0.03206 -0.17732 0.08183 0.00097 56 2PZ 0.06629 0.00235 -0.05235 -0.02459 0.14921 57 3S 0.10515 0.08324 -0.39270 0.47562 -0.47028 58 3PX 0.04425 0.03015 -0.01515 -0.09570 0.33438 59 3PY 0.14940 -0.07664 -0.54776 0.28661 -0.04092 60 3PZ 0.19698 0.15063 -0.14196 -0.13679 0.15767 61 4XX 0.00648 -0.00455 -0.00044 -0.00022 0.01774 62 4YY -0.00221 0.00606 0.00274 -0.01080 -0.00434 63 4ZZ -0.00395 -0.00187 0.00126 0.00310 -0.00486 64 4XY 0.00282 0.00203 -0.00750 -0.00203 0.01153 65 4XZ -0.00317 0.00377 0.00419 -0.00013 0.00116 66 4YZ 0.00504 -0.00345 -0.00726 0.00068 0.00366 67 8 H 1S -0.01113 0.01844 0.02395 -0.03546 -0.03702 68 2S -0.20952 0.13060 0.80259 -0.62241 0.25890 69 9 C 1S -0.02922 -0.01232 0.01928 0.00454 0.04706 70 2S 0.02902 -0.00144 -0.00083 0.00189 -0.04157 71 2PX 0.00068 0.05181 -0.01852 0.00734 -0.01723 72 2PY 0.04788 0.03258 -0.06461 -0.01578 0.03758 73 2PZ -0.04357 -0.09432 0.05344 0.03691 0.10310 74 3S 0.51523 0.33831 -0.53747 -0.15982 -0.85674 75 3PX 0.06257 0.08194 -0.01395 0.01704 -0.07163 76 3PY 0.05673 0.11563 0.00362 -0.11400 0.26743 77 3PZ -0.11930 -0.24222 0.10724 0.13000 0.32998 78 4XX -0.01049 -0.00091 0.00648 0.00237 -0.00924 79 4YY 0.00013 -0.00333 -0.00411 0.00025 0.01043 80 4ZZ 0.00395 -0.00043 0.00086 -0.00204 0.00916 81 4XY -0.00024 0.00034 0.00054 -0.00614 0.00035 82 4XZ -0.00293 -0.00663 -0.00062 0.00325 -0.00023 83 4YZ 0.00075 0.00269 -0.00180 0.00231 0.00642 84 10 H 1S 0.01969 -0.01370 0.00123 -0.00358 0.02961 85 2S -0.28644 -0.42240 0.31962 0.19901 0.61044 86 11 H 1S -0.04187 -0.00867 0.01942 0.00230 -0.03880 87 2S -0.27854 -0.13718 0.20461 -0.00770 0.03579 88 12 C 1S 0.02922 -0.01232 -0.01928 0.00454 -0.04706 89 2S -0.02903 -0.00144 0.00083 0.00189 0.04157 90 2PX -0.00068 0.05181 0.01851 0.00735 0.01725 91 2PY 0.04788 -0.03258 -0.06461 0.01578 0.03758 92 2PZ 0.04357 -0.09432 -0.05345 0.03690 -0.10309 93 3S -0.51526 0.33828 0.53747 -0.15969 0.85676 94 3PX -0.06259 0.08194 0.01393 0.01704 0.07167 95 3PY 0.05675 -0.11563 0.00361 0.11403 0.26743 96 3PZ 0.11931 -0.24222 -0.10727 0.12995 -0.32995 97 4XX 0.01049 -0.00091 -0.00648 0.00237 0.00924 98 4YY -0.00013 -0.00333 0.00411 0.00025 -0.01043 99 4ZZ -0.00395 -0.00043 -0.00086 -0.00204 -0.00916 100 4XY -0.00024 -0.00034 0.00054 0.00614 0.00035 101 4XZ 0.00293 -0.00663 0.00062 0.00326 0.00023 102 4YZ 0.00075 -0.00269 -0.00180 -0.00231 0.00642 103 13 H 1S -0.01969 -0.01370 -0.00123 -0.00359 -0.02960 104 2S 0.28646 -0.42238 -0.31965 0.19891 -0.61039 105 14 H 1S 0.04187 -0.00867 -0.01942 0.00230 0.03880 106 2S 0.27857 -0.13716 -0.20458 -0.00772 -0.03588 107 15 C 1S 0.00000 0.06117 0.00000 0.08781 -0.00001 108 2S 0.00000 -0.08463 0.00000 -0.15531 0.00001 109 2PX 0.00000 0.11775 -0.00001 0.24993 -0.00002 110 2PY 0.35023 0.00001 0.27908 0.00001 -0.02840 111 2PZ 0.00001 -0.20051 0.00001 -0.00567 0.00000 112 3S 0.00002 -1.04911 0.00004 -1.29777 0.00008 113 3PX -0.00001 0.28568 -0.00002 0.64960 -0.00005 114 3PY 0.83195 0.00003 0.61843 0.00002 -0.00769 115 3PZ 0.00002 -0.52530 0.00001 -0.02539 -0.00001 116 4XX 0.00000 0.00595 0.00000 0.00980 0.00000 117 4YY 0.00000 -0.00074 0.00000 -0.00007 0.00000 118 4ZZ 0.00000 0.00885 0.00000 0.00869 0.00000 119 4XY -0.02334 0.00000 -0.01177 0.00000 -0.00272 120 4XZ 0.00000 0.00706 0.00000 0.00658 0.00000 121 4YZ 0.01649 0.00000 0.01110 0.00000 -0.00884 122 16 C 1S -0.05964 -0.01141 0.04208 0.02098 -0.01258 123 2S 0.12835 0.00042 -0.05986 -0.05258 0.02382 124 2PX -0.05213 0.07395 -0.15014 -0.00316 0.18657 125 2PY 0.11649 0.05194 0.01518 -0.04360 0.02111 126 2PZ 0.03865 -0.07500 0.07339 0.03085 0.21294 127 3S 0.46429 0.32863 -0.66896 -0.28880 0.07959 128 3PX 0.02615 0.09400 -0.40795 -0.06384 0.25680 129 3PY 0.38574 0.17935 0.06682 -0.14766 -0.11441 130 3PZ -0.17014 -0.14842 0.35586 0.05637 0.41663 131 4XX -0.01064 0.00212 0.00751 0.00121 -0.00293 132 4YY 0.00109 -0.00313 0.01281 -0.00334 0.00095 133 4ZZ -0.00366 0.00080 -0.00282 0.00442 -0.00449 134 4XY -0.00507 -0.00655 -0.00794 0.00421 0.00665 135 4XZ 0.00750 -0.00231 0.00182 -0.00048 -0.00677 136 4YZ -0.00082 0.00420 0.00697 -0.00181 0.00657 137 17 C 1S 0.05964 -0.01141 -0.04208 0.02098 0.01258 138 2S -0.12835 0.00042 0.05986 -0.05258 -0.02382 139 2PX 0.05213 0.07395 0.15013 -0.00317 -0.18655 140 2PY 0.11649 -0.05193 0.01518 0.04360 0.02111 141 2PZ -0.03865 -0.07501 -0.07338 0.03082 -0.21296 142 3S -0.46430 0.32861 0.66897 -0.28876 -0.07956 143 3PX -0.02614 0.09400 0.40793 -0.06384 -0.25674 144 3PY 0.38575 -0.17932 0.06682 0.14765 -0.11442 145 3PZ 0.17014 -0.14841 -0.35585 0.05630 -0.41666 146 4XX 0.01064 0.00212 -0.00751 0.00121 0.00293 147 4YY -0.00109 -0.00313 -0.01281 -0.00334 -0.00095 148 4ZZ 0.00366 0.00080 0.00282 0.00442 0.00449 149 4XY -0.00507 0.00655 -0.00794 -0.00421 0.00665 150 4XZ -0.00750 -0.00231 -0.00182 -0.00048 0.00677 151 4YZ -0.00082 -0.00420 0.00697 0.00181 0.00657 152 18 H 1S 0.00000 0.04423 0.00000 0.06467 0.00000 153 2S -0.00001 0.61494 -0.00004 1.44837 -0.00011 154 19 H 1S -0.05135 -0.01492 -0.01758 0.01406 0.00561 155 2S -0.70584 -0.44544 0.60522 0.33602 0.28224 156 20 H 1S 0.05135 -0.01491 0.01758 0.01406 -0.00561 157 2S 0.70585 -0.44540 -0.60522 0.33594 -0.28232 158 21 H 1S 0.00000 0.04786 0.00000 0.05233 0.00000 159 2S -0.00003 1.08705 -0.00003 0.50248 -0.00002 160 22 O 1S -0.06465 0.00059 -0.04406 -0.00372 0.00140 161 2S 0.10601 -0.00362 0.05085 -0.01054 0.00169 162 2PX -0.02687 0.03809 -0.08537 -0.02030 0.05934 163 2PY 0.11846 0.00674 0.04327 -0.00945 -0.01529 164 2PZ 0.06120 0.01072 0.06022 -0.00686 0.07921 165 3S 0.67882 -0.01998 0.59343 0.06542 -0.01860 166 3PX -0.08047 0.01244 -0.08344 -0.06222 0.06547 167 3PY 0.19584 -0.00151 0.16036 -0.02374 -0.00254 168 3PZ 0.09339 0.05959 0.08932 -0.02047 0.10286 169 4XX -0.03114 -0.00434 -0.01704 -0.00917 -0.00573 170 4YY -0.00537 -0.00136 -0.01318 -0.00745 0.00237 171 4ZZ -0.02318 -0.00059 -0.02015 -0.00535 0.00952 172 4XY -0.00152 -0.00284 0.00349 0.00568 0.00112 173 4XZ 0.01006 0.00781 0.00479 0.01006 -0.00480 174 4YZ 0.00260 -0.00067 -0.00059 0.00049 0.00112 175 23 O 1S 0.06465 0.00059 0.04406 -0.00372 -0.00140 176 2S -0.10600 -0.00362 -0.05086 -0.01054 -0.00168 177 2PX 0.02687 0.03809 0.08537 -0.02031 -0.05932 178 2PY 0.11846 -0.00673 0.04327 0.00945 -0.01529 179 2PZ -0.06120 0.01072 -0.06022 -0.00687 -0.07922 180 3S -0.67880 -0.02003 -0.59345 0.06539 0.01864 181 3PX 0.08048 0.01244 0.08343 -0.06223 -0.06543 182 3PY 0.19583 0.00152 0.16036 0.02375 -0.00255 183 3PZ -0.09340 0.05958 -0.08931 -0.02049 -0.10287 184 4XX 0.03114 -0.00434 0.01704 -0.00916 0.00573 185 4YY 0.00537 -0.00136 0.01318 -0.00745 -0.00237 186 4ZZ 0.02318 -0.00058 0.02015 -0.00535 -0.00952 187 4XY -0.00152 0.00284 0.00349 -0.00568 0.00112 188 4XZ -0.01006 0.00780 -0.00479 0.01006 0.00480 189 4YZ 0.00260 0.00067 -0.00059 -0.00049 0.00112 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17116 0.17747 0.18604 1 1 C 1S -0.04517 -0.05848 0.02852 -0.01729 0.03747 2 2S 0.06980 0.06895 -0.02212 0.00509 -0.03984 3 2PX -0.03331 0.07514 0.02979 0.03618 -0.09659 4 2PY -0.03744 -0.07838 0.14597 -0.00964 -0.02416 5 2PZ -0.03479 -0.00053 0.06727 -0.00613 0.03765 6 3S 0.65961 1.02681 -0.65432 0.37450 -0.68187 7 3PX -0.13819 0.22409 -0.02193 0.08372 -0.33934 8 3PY -0.22572 -0.29902 0.38265 0.04170 -0.17137 9 3PZ -0.09644 -0.05403 0.30907 0.04658 0.11926 10 4XX -0.00074 -0.00301 0.00108 0.00552 0.00510 11 4YY 0.00119 -0.00442 0.00834 -0.00335 -0.00751 12 4ZZ -0.00890 -0.00401 -0.00301 -0.00636 0.00997 13 4XY 0.00616 -0.00342 0.00653 0.00456 0.00420 14 4XZ 0.00174 0.00347 0.00369 0.00433 -0.00187 15 4YZ 0.00435 -0.00152 -0.00846 -0.00226 -0.00145 16 2 H 1S 0.00255 -0.03417 0.05454 -0.01235 -0.01800 17 2S -0.53252 -0.75079 0.85835 -0.09849 0.03700 18 3 C 1S 0.01310 0.01666 0.05172 0.00921 -0.02700 19 2S -0.01262 -0.02711 -0.07405 -0.05189 0.02310 20 2PX -0.01424 -0.01532 0.03875 -0.01964 0.03705 21 2PY 0.02646 0.03867 0.06017 0.00277 -0.05871 22 2PZ 0.01389 -0.00083 -0.09043 0.05610 0.04582 23 3S -0.23141 -0.28273 -0.98565 -0.06049 0.43085 24 3PX 0.00293 -0.03101 0.16754 -0.07064 0.01271 25 3PY 0.15329 0.18999 0.02687 0.02995 -0.12407 26 3PZ 0.01313 -0.01088 -0.38670 0.12320 0.06329 27 4XX -0.00025 0.00269 0.00222 0.00544 0.00182 28 4YY -0.00131 -0.00180 0.00012 -0.00691 0.00044 29 4ZZ 0.00415 -0.00060 0.00304 -0.00484 -0.01049 30 4XY 0.00195 -0.00874 -0.00116 -0.00307 0.00414 31 4XZ -0.00622 -0.00216 -0.00125 0.00144 0.00566 32 4YZ 0.00479 0.00657 0.00154 0.00384 0.01010 33 4 H 1S 0.01343 -0.01262 0.02310 -0.01695 -0.06911 34 2S 0.14525 0.20822 0.87437 -0.11470 -0.42989 35 5 C 1S 0.01309 0.01666 -0.05172 0.00921 -0.02700 36 2S -0.01261 -0.02711 0.07405 -0.05188 0.02310 37 2PX -0.01421 -0.01533 -0.03874 -0.01964 0.03706 38 2PY -0.02646 -0.03867 0.06017 -0.00277 0.05871 39 2PZ 0.01390 -0.00083 0.09043 0.05610 0.04582 40 3S -0.23141 -0.28272 0.98565 -0.06048 0.43084 41 3PX 0.00297 -0.03102 -0.16754 -0.07064 0.01271 42 3PY -0.15329 -0.18999 0.02686 -0.02995 0.12406 43 3PZ 0.01315 -0.01089 0.38670 0.12321 0.06329 44 4XX -0.00025 0.00269 -0.00222 0.00544 0.00182 45 4YY -0.00131 -0.00180 -0.00012 -0.00691 0.00045 46 4ZZ 0.00415 -0.00060 -0.00304 -0.00484 -0.01049 47 4XY -0.00195 0.00874 -0.00116 0.00307 -0.00414 48 4XZ -0.00622 -0.00216 0.00125 0.00144 0.00566 49 4YZ -0.00479 -0.00657 0.00154 -0.00384 -0.01010 50 6 H 1S 0.01342 -0.01262 -0.02310 -0.01695 -0.06911 51 2S 0.14525 0.20822 -0.87436 -0.11472 -0.42988 52 7 C 1S -0.04517 -0.05848 -0.02852 -0.01729 0.03747 53 2S 0.06981 0.06895 0.02211 0.00509 -0.03984 54 2PX -0.03333 0.07515 -0.02979 0.03618 -0.09660 55 2PY 0.03744 0.07838 0.14597 0.00964 0.02415 56 2PZ -0.03481 -0.00052 -0.06727 -0.00613 0.03765 57 3S 0.65965 1.02681 0.65430 0.37451 -0.68187 58 3PX -0.13824 0.22409 0.02192 0.08371 -0.33935 59 3PY 0.22571 0.29902 0.38266 -0.04169 0.17137 60 3PZ -0.09645 -0.05403 -0.30906 0.04658 0.11926 61 4XX -0.00074 -0.00301 -0.00108 0.00552 0.00510 62 4YY 0.00119 -0.00442 -0.00834 -0.00335 -0.00751 63 4ZZ -0.00890 -0.00401 0.00301 -0.00636 0.00997 64 4XY -0.00616 0.00342 0.00653 -0.00456 -0.00420 65 4XZ 0.00174 0.00347 -0.00369 0.00433 -0.00187 66 4YZ -0.00435 0.00152 -0.00846 0.00226 0.00145 67 8 H 1S 0.00255 -0.03417 -0.05454 -0.01235 -0.01800 68 2S -0.53253 -0.75080 -0.85835 -0.09851 0.03700 69 9 C 1S 0.01708 0.03898 0.06429 0.03499 -0.03900 70 2S -0.03009 -0.02784 -0.07237 -0.03371 0.03693 71 2PX 0.15784 -0.05570 -0.01611 -0.05497 -0.03736 72 2PY 0.00026 -0.07091 0.09854 -0.04459 0.04708 73 2PZ 0.16151 -0.07814 0.02045 0.05215 0.03199 74 3S -0.21241 -0.75434 -1.06847 -0.65801 0.70913 75 3PX 0.37794 -0.04634 -0.01431 -0.00034 -0.24721 76 3PY -0.13081 -0.31179 0.25767 -0.20853 0.22651 77 3PZ 0.41214 -0.23347 0.12273 0.12092 0.22608 78 4XX 0.00221 0.00161 -0.00062 -0.00512 -0.00200 79 4YY -0.00558 0.00174 0.01863 -0.00106 0.00099 80 4ZZ 0.00608 0.00609 -0.00707 0.01326 -0.00684 81 4XY -0.00889 -0.00608 -0.00270 -0.00092 0.00490 82 4XZ -0.00390 -0.00511 0.00336 -0.00542 0.01150 83 4YZ -0.00480 0.01146 0.00139 -0.00220 -0.00464 84 10 H 1S 0.03951 -0.01063 -0.01419 0.05410 -0.00011 85 2S 0.75644 0.04382 0.34126 0.55023 -0.13811 86 11 H 1S -0.03819 -0.00365 0.00965 -0.02973 0.02811 87 2S -0.61796 0.52310 0.28277 0.24390 -0.11853 88 12 C 1S 0.01709 0.03898 -0.06429 0.03499 -0.03900 89 2S -0.03009 -0.02784 0.07237 -0.03371 0.03693 90 2PX 0.15784 -0.05571 0.01610 -0.05497 -0.03736 91 2PY -0.00027 0.07091 0.09854 0.04459 -0.04708 92 2PZ 0.16152 -0.07815 -0.02045 0.05215 0.03199 93 3S -0.21249 -0.75432 1.06848 -0.65804 0.70912 94 3PX 0.37793 -0.04635 0.01429 -0.00035 -0.24720 95 3PY 0.13077 0.31180 0.25767 0.20853 -0.22652 96 3PZ 0.41217 -0.23347 -0.12273 0.12092 0.22608 97 4XX 0.00220 0.00161 0.00062 -0.00512 -0.00200 98 4YY -0.00558 0.00174 -0.01863 -0.00106 0.00099 99 4ZZ 0.00608 0.00609 0.00707 0.01326 -0.00684 100 4XY 0.00889 0.00608 -0.00270 0.00092 -0.00490 101 4XZ -0.00390 -0.00511 -0.00336 -0.00542 0.01150 102 4YZ 0.00480 -0.01146 0.00139 0.00220 0.00464 103 13 H 1S 0.03951 -0.01063 0.01419 0.05410 -0.00011 104 2S 0.75649 0.04381 -0.34128 0.55023 -0.13811 105 14 H 1S -0.03819 -0.00365 -0.00965 -0.02973 0.02811 106 2S -0.61797 0.52311 -0.28276 0.24393 -0.11853 107 15 C 1S 0.00329 0.04575 0.00000 -0.09952 -0.01800 108 2S 0.00360 -0.08263 0.00000 0.16286 0.02230 109 2PX -0.12761 -0.25893 0.00000 0.20273 -0.14232 110 2PY 0.00001 0.00000 0.14255 0.00000 0.00000 111 2PZ -0.01907 -0.09244 0.00000 -0.17902 -0.37204 112 3S -0.00169 -0.50677 -0.00001 1.09628 0.18547 113 3PX -0.33582 -0.73017 0.00000 0.62705 -0.39848 114 3PY 0.00001 0.00000 0.31291 0.00001 0.00001 115 3PZ -0.07156 -0.20994 0.00001 -0.55694 -1.04641 116 4XX -0.00235 -0.00812 0.00000 -0.00408 -0.00232 117 4YY -0.00325 0.01760 0.00000 -0.01307 -0.01217 118 4ZZ 0.00157 -0.00658 0.00000 0.00482 0.01538 119 4XY 0.00000 0.00000 -0.00825 0.00000 0.00000 120 4XZ -0.00581 -0.00770 0.00000 0.02568 0.00741 121 4YZ 0.00000 0.00000 0.00885 0.00000 0.00000 122 16 C 1S 0.01081 -0.01988 0.02834 -0.04002 0.02162 123 2S -0.00674 0.04548 -0.04857 0.05366 -0.04669 124 2PX 0.10276 -0.11936 -0.07356 -0.04090 0.02486 125 2PY 0.01141 0.04758 0.00583 0.08502 -0.07702 126 2PZ -0.11820 0.10412 0.05508 -0.02596 0.01244 127 3S -0.11302 0.11597 -0.30295 0.76952 -0.31496 128 3PX 0.28975 -0.22757 -0.24036 -0.10636 0.04038 129 3PY -0.07278 0.00846 -0.17611 0.40391 -0.13369 130 3PZ -0.30206 0.20468 0.23360 -0.09221 0.01474 131 4XX 0.00516 -0.00509 0.00198 -0.00809 0.00136 132 4YY -0.00737 0.00156 0.01034 0.00821 0.00171 133 4ZZ 0.00023 -0.00045 -0.00075 -0.00129 -0.00029 134 4XY -0.00585 0.01665 -0.00395 0.00031 -0.00090 135 4XZ -0.00598 0.00650 0.00024 0.01394 -0.00121 136 4YZ 0.01845 -0.01319 0.00494 0.00331 0.00891 137 17 C 1S 0.01080 -0.01988 -0.02834 -0.04002 0.02162 138 2S -0.00673 0.04548 0.04857 0.05367 -0.04669 139 2PX 0.10279 -0.11936 0.07356 -0.04089 0.02486 140 2PY -0.01141 -0.04758 0.00583 -0.08502 0.07702 141 2PZ -0.11818 0.10411 -0.05508 -0.02597 0.01244 142 3S -0.11297 0.11597 0.30294 0.76954 -0.31495 143 3PX 0.28980 -0.22757 0.24037 -0.10634 0.04038 144 3PY 0.07280 -0.00847 -0.17610 -0.40391 0.13369 145 3PZ -0.30203 0.20467 -0.23361 -0.09223 0.01474 146 4XX 0.00516 -0.00509 -0.00198 -0.00809 0.00136 147 4YY -0.00737 0.00156 -0.01034 0.00821 0.00171 148 4ZZ 0.00023 -0.00045 0.00075 -0.00129 -0.00029 149 4XY 0.00584 -0.01665 -0.00395 -0.00031 0.00090 150 4XZ -0.00598 0.00650 -0.00024 0.01394 -0.00121 151 4YZ -0.01845 0.01319 0.00494 -0.00331 -0.00891 152 18 H 1S -0.00341 -0.05622 0.00000 0.01122 -0.01467 153 2S -0.41157 -0.74429 0.00000 -0.11567 -1.05466 154 19 H 1S -0.04903 0.05133 0.00369 -0.05489 -0.01605 155 2S -0.37279 0.20908 0.47867 -0.74109 0.29694 156 20 H 1S -0.04903 0.05133 -0.00369 -0.05489 -0.01605 157 2S -0.37279 0.20907 -0.47866 -0.74112 0.29694 158 21 H 1S 0.01299 -0.01573 0.00000 0.01770 0.08548 159 2S 0.20438 0.72182 0.00000 -0.08744 1.35023 160 22 O 1S -0.03813 0.00159 -0.01859 0.06947 0.00896 161 2S 0.05734 -0.01161 0.01212 -0.09100 -0.02122 162 2PX 0.10416 -0.10893 -0.05685 0.00152 0.09360 163 2PY 0.07616 0.04644 0.04479 -0.22153 -0.06597 164 2PZ -0.03870 0.13128 0.02912 0.00768 0.00004 165 3S 0.48352 0.02091 0.28689 -0.92436 -0.09990 166 3PX 0.21308 -0.16695 -0.05286 -0.02621 0.20378 167 3PY 0.17384 0.11638 0.09530 -0.42279 -0.14244 168 3PZ -0.06327 0.22479 0.06188 0.02173 0.02653 169 4XX -0.00814 0.00387 -0.01303 0.02584 0.00140 170 4YY -0.00989 -0.00425 -0.00655 0.01811 0.00157 171 4ZZ -0.01323 -0.00247 -0.01266 0.03067 -0.00314 172 4XY -0.00024 0.00278 0.00089 -0.01121 -0.00682 173 4XZ -0.00501 -0.00641 0.00319 0.00716 0.00852 174 4YZ -0.00384 -0.00462 -0.00293 0.00497 -0.00581 175 23 O 1S -0.03812 0.00159 0.01859 0.06947 0.00896 176 2S 0.05734 -0.01161 -0.01212 -0.09100 -0.02122 177 2PX 0.10417 -0.10893 0.05685 0.00152 0.09360 178 2PY -0.07616 -0.04644 0.04479 0.22153 0.06597 179 2PZ -0.03869 0.13128 -0.02912 0.00769 0.00004 180 3S 0.48349 0.02091 -0.28688 -0.92437 -0.09990 181 3PX 0.21309 -0.16695 0.05286 -0.02622 0.20378 182 3PY -0.17383 -0.11639 0.09529 0.42280 0.14244 183 3PZ -0.06326 0.22479 -0.06188 0.02173 0.02654 184 4XX -0.00814 0.00387 0.01303 0.02584 0.00140 185 4YY -0.00989 -0.00425 0.00655 0.01812 0.00157 186 4ZZ -0.01323 -0.00247 0.01266 0.03067 -0.00314 187 4XY 0.00024 -0.00278 0.00089 0.01121 0.00682 188 4XZ -0.00501 -0.00641 -0.00319 0.00716 0.00852 189 4YZ 0.00384 0.00462 -0.00293 -0.00497 0.00581 56 57 58 59 60 V V V V V Eigenvalues -- 0.19399 0.20105 0.20492 0.24265 0.24355 1 1 C 1S -0.03146 -0.05073 -0.04996 0.02334 0.03326 2 2S 0.05345 0.10506 0.06685 -0.02922 -0.03705 3 2PX -0.02319 -0.02595 0.06354 -0.00896 -0.16156 4 2PY 0.02494 -0.10982 -0.03917 -0.04442 -0.20692 5 2PZ -0.04458 0.02306 -0.03732 0.05981 0.09849 6 3S 0.26451 0.43553 0.83396 -0.55559 -0.61432 7 3PX 0.09871 -0.32122 0.06277 0.02202 -0.70544 8 3PY -0.14334 -0.81626 -0.15147 -0.18027 -1.01569 9 3PZ 0.01842 -0.06001 -0.08954 0.23736 0.48366 10 4XX -0.00813 -0.00182 -0.00988 0.00009 0.00495 11 4YY 0.00370 0.00090 0.00073 -0.01207 0.00168 12 4ZZ -0.00299 -0.00890 -0.00053 0.01493 -0.00227 13 4XY -0.00487 0.00628 -0.00613 -0.00758 0.00510 14 4XZ 0.00290 0.00991 -0.00114 -0.00510 0.00093 15 4YZ -0.00386 -0.00693 0.00607 -0.00646 -0.00237 16 2 H 1S -0.01766 -0.02932 -0.01687 -0.06539 -0.00980 17 2S -0.23868 -1.09180 -0.51524 -0.08650 -0.92553 18 3 C 1S 0.03359 0.07093 0.01930 0.02442 0.01706 19 2S -0.07485 -0.13386 -0.00762 -0.02805 -0.03083 20 2PX 0.01850 0.06362 0.03708 0.00568 0.03417 21 2PY 0.04171 0.02075 0.04212 -0.07428 0.11599 22 2PZ -0.06600 -0.04130 -0.05679 -0.07781 -0.10071 23 3S -0.35135 -0.57409 -0.43282 -0.54493 -0.52970 24 3PX 0.18157 0.46545 0.05098 0.14701 0.31975 25 3PY 0.24647 0.34616 0.20220 -0.30234 0.40877 26 3PZ -0.38909 -0.56912 -0.07919 -0.33168 -0.42394 27 4XX -0.00324 0.00007 0.00029 -0.00183 -0.00028 28 4YY 0.00175 0.01706 0.00031 0.01371 0.00987 29 4ZZ 0.00321 0.00279 0.00444 -0.00730 -0.01123 30 4XY -0.00130 -0.00466 -0.00361 -0.00080 0.00443 31 4XZ 0.00114 -0.00200 -0.00175 0.00596 0.01035 32 4YZ 0.00246 0.00578 -0.00419 0.00516 0.00698 33 4 H 1S 0.02117 0.03314 0.02718 -0.02508 -0.02403 34 2S 0.72841 1.10107 0.44708 0.31526 0.86157 35 5 C 1S -0.03359 -0.07093 0.01930 -0.02442 0.01707 36 2S 0.07485 0.13386 -0.00763 0.02804 -0.03084 37 2PX -0.01850 -0.06362 0.03709 -0.00567 0.03417 38 2PY 0.04171 0.02075 -0.04212 -0.07432 -0.11597 39 2PZ 0.06600 0.04130 -0.05679 0.07778 -0.10073 40 3S 0.35136 0.57407 -0.43285 0.54478 -0.52985 41 3PX -0.18157 -0.46546 0.05101 -0.14692 0.31981 42 3PY 0.24646 0.34614 -0.20223 -0.30245 -0.40868 43 3PZ 0.38908 0.56912 -0.07922 0.33156 -0.42406 44 4XX 0.00324 -0.00007 0.00029 0.00183 -0.00028 45 4YY -0.00175 -0.01706 0.00031 -0.01370 0.00988 46 4ZZ -0.00321 -0.00279 0.00444 0.00729 -0.01124 47 4XY -0.00130 -0.00466 0.00361 -0.00080 -0.00443 48 4XZ -0.00114 0.00200 -0.00175 -0.00595 0.01035 49 4YZ 0.00246 0.00578 0.00419 0.00516 -0.00698 50 6 H 1S -0.02117 -0.03314 0.02719 0.02507 -0.02403 51 2S -0.72841 -1.10105 0.44714 -0.31503 0.86169 52 7 C 1S 0.03146 0.05073 -0.04996 -0.02334 0.03326 53 2S -0.05346 -0.10505 0.06686 0.02921 -0.03706 54 2PX 0.02319 0.02596 0.06354 0.00891 -0.16156 55 2PY 0.02494 -0.10982 0.03918 -0.04437 0.20693 56 2PZ 0.04458 -0.02307 -0.03731 -0.05978 0.09851 57 3S -0.26454 -0.43547 0.83400 0.55541 -0.61450 58 3PX -0.09872 0.32123 0.06275 -0.02221 -0.70543 59 3PY -0.14333 -0.81625 0.15152 -0.18000 1.01572 60 3PZ -0.01842 0.05999 -0.08955 -0.23723 0.48373 61 4XX 0.00813 0.00182 -0.00988 -0.00009 0.00495 62 4YY -0.00370 -0.00090 0.00073 0.01207 0.00167 63 4ZZ 0.00299 0.00890 -0.00053 -0.01494 -0.00227 64 4XY -0.00487 0.00629 0.00613 -0.00759 -0.00510 65 4XZ -0.00290 -0.00991 -0.00114 0.00510 0.00093 66 4YZ -0.00386 -0.00693 -0.00607 -0.00646 0.00237 67 8 H 1S 0.01766 0.02932 -0.01687 0.06539 -0.00982 68 2S 0.23869 1.09176 -0.51531 0.08626 -0.92554 69 9 C 1S -0.08780 0.01907 0.00819 0.02421 -0.04399 70 2S 0.08623 0.03223 -0.01110 -0.01274 0.02666 71 2PX 0.14728 -0.10555 0.07225 0.15350 -0.09261 72 2PY 0.04494 0.05455 -0.00300 -0.10772 0.03921 73 2PZ 0.04647 -0.06574 -0.08686 0.20672 0.05328 74 3S 1.47215 -0.84466 -0.08626 -0.49069 1.00152 75 3PX 0.50016 -0.15952 0.16583 0.76725 -0.68180 76 3PY -0.03265 0.55660 -0.09313 -0.31649 0.23634 77 3PZ 0.21351 -0.44633 -0.29608 0.72271 0.53842 78 4XX -0.00863 -0.00153 0.00972 0.00645 -0.01385 79 4YY -0.00892 0.00364 -0.00164 -0.00531 0.00176 80 4ZZ -0.00589 -0.00082 -0.00677 0.00586 0.00492 81 4XY 0.00329 -0.00142 -0.01023 0.00503 0.00905 82 4XZ 0.00410 0.00332 -0.00429 -0.00500 0.02197 83 4YZ 0.00133 -0.00432 0.01344 0.00429 -0.00906 84 10 H 1S -0.01616 -0.02375 -0.06127 0.05147 0.06272 85 2S -0.34056 -0.39761 -0.36439 1.25847 0.09658 86 11 H 1S -0.02802 -0.00750 0.01025 -0.01889 0.04078 87 2S -1.18388 0.40837 -0.00546 -0.73520 0.09082 88 12 C 1S 0.08780 -0.01907 0.00819 -0.02422 -0.04399 89 2S -0.08623 -0.03223 -0.01109 0.01275 0.02666 90 2PX -0.14728 0.10556 0.07224 -0.15352 -0.09257 91 2PY 0.04494 0.05456 0.00299 -0.10773 -0.03917 92 2PZ -0.04647 0.06573 -0.08686 -0.20670 0.05334 93 3S -1.47212 0.84464 -0.08632 0.49097 1.00143 94 3PX -0.50016 0.15953 0.16582 -0.76744 -0.68159 95 3PY -0.03266 0.55661 0.09310 -0.31656 -0.23622 96 3PZ -0.21351 0.44632 -0.29611 -0.72255 0.53862 97 4XX 0.00863 0.00154 0.00972 -0.00646 -0.01385 98 4YY 0.00892 -0.00364 -0.00164 0.00531 0.00176 99 4ZZ 0.00589 0.00082 -0.00677 -0.00586 0.00492 100 4XY 0.00328 -0.00142 0.01023 0.00502 -0.00905 101 4XZ -0.00410 -0.00332 -0.00429 0.00500 0.02196 102 4YZ 0.00133 -0.00432 -0.01344 0.00429 0.00906 103 13 H 1S 0.01616 0.02375 -0.06127 -0.05145 0.06273 104 2S 0.34055 0.39760 -0.36441 -1.25844 0.09694 105 14 H 1S 0.02802 0.00750 0.01025 0.01891 0.04077 106 2S 1.18387 -0.40838 -0.00543 0.73522 0.09063 107 15 C 1S 0.00000 0.00000 -0.09245 0.00000 -0.01458 108 2S 0.00000 0.00001 0.16661 0.00000 0.02135 109 2PX 0.00000 0.00000 0.09377 0.00001 0.03319 110 2PY 0.01930 -0.01878 0.00000 -0.03367 0.00000 111 2PZ 0.00000 0.00000 -0.04561 0.00001 0.10010 112 3S -0.00001 0.00004 1.24103 0.00003 0.19831 113 3PX -0.00001 0.00001 0.37438 0.00002 0.16013 114 3PY -0.10655 -0.14109 0.00001 -0.01070 -0.00001 115 3PZ 0.00000 -0.00001 -0.19012 0.00003 0.23576 116 4XX 0.00000 0.00000 0.01384 0.00000 -0.00173 117 4YY 0.00000 0.00000 -0.02296 0.00000 0.00291 118 4ZZ 0.00000 0.00000 0.00630 0.00000 -0.00559 119 4XY -0.00137 -0.00060 0.00000 -0.00014 0.00000 120 4XZ 0.00000 0.00000 0.01222 0.00000 -0.00113 121 4YZ -0.00518 0.00182 0.00000 0.00365 0.00000 122 16 C 1S 0.03663 -0.03642 0.05718 -0.04402 -0.01017 123 2S -0.03308 0.06984 -0.09181 0.09108 0.02050 124 2PX 0.05388 0.01198 0.04316 -0.04970 -0.03655 125 2PY 0.02955 0.01763 -0.16548 -0.01003 0.02360 126 2PZ 0.14401 -0.08256 0.03793 -0.12886 0.03966 127 3S -0.78182 0.34281 -0.92150 0.67575 0.09763 128 3PX -0.08214 0.12431 0.05271 0.08727 0.02601 129 3PY 0.18743 0.34463 -0.40847 -0.09264 0.01467 130 3PZ 0.34440 -0.24192 0.06014 -0.45878 0.03413 131 4XX -0.00081 -0.00414 0.00226 -0.00538 -0.00334 132 4YY 0.01157 -0.01006 0.00199 -0.00866 0.00154 133 4ZZ 0.00061 0.00138 0.00317 0.00407 0.00010 134 4XY 0.00148 0.00025 -0.01146 -0.00013 0.00580 135 4XZ -0.00300 0.00037 -0.00397 0.00711 0.00059 136 4YZ 0.00509 -0.00544 0.00231 -0.00458 -0.00357 137 17 C 1S -0.03663 0.03642 0.05718 0.04402 -0.01018 138 2S 0.03308 -0.06985 -0.09181 -0.09107 0.02052 139 2PX -0.05387 -0.01198 0.04316 0.04969 -0.03657 140 2PY 0.02955 0.01764 0.16548 -0.01004 -0.02360 141 2PZ -0.14401 0.08256 0.03793 0.12886 0.03963 142 3S 0.78180 -0.34285 -0.92150 -0.67572 0.09781 143 3PX 0.08215 -0.12431 0.05272 -0.08727 0.02604 144 3PY 0.18745 0.34464 0.40844 -0.09265 -0.01464 145 3PZ -0.34439 0.24193 0.06013 0.45878 0.03401 146 4XX 0.00081 0.00414 0.00226 0.00538 -0.00335 147 4YY -0.01157 0.01006 0.00199 0.00866 0.00154 148 4ZZ -0.00061 -0.00138 0.00317 -0.00407 0.00010 149 4XY 0.00148 0.00025 0.01146 -0.00013 -0.00580 150 4XZ 0.00300 -0.00037 -0.00397 -0.00711 0.00059 151 4YZ 0.00508 -0.00544 -0.00231 -0.00458 0.00357 152 18 H 1S 0.00000 0.00000 0.04982 0.00000 -0.00447 153 2S 0.00000 -0.00001 -0.26542 0.00003 0.17488 154 19 H 1S 0.02484 -0.02100 0.00537 -0.03985 0.00289 155 2S 0.57205 -0.66019 0.85379 -0.70680 -0.02497 156 20 H 1S -0.02484 0.02101 0.00537 0.03985 0.00288 157 2S -0.57203 0.66023 0.85375 0.70679 -0.02515 158 21 H 1S 0.00000 0.00000 0.00788 -0.00001 -0.04051 159 2S 0.00000 -0.00001 -0.49374 -0.00006 -0.44003 160 22 O 1S -0.00018 0.00067 0.00817 0.00083 0.00927 161 2S 0.00339 0.00882 -0.00033 0.01627 -0.02803 162 2PX 0.02407 0.02815 0.15024 0.02060 -0.05772 163 2PY -0.03252 0.00576 -0.14778 0.03153 -0.00744 164 2PZ 0.02513 -0.03229 -0.11254 -0.04659 -0.01721 165 3S -0.00638 -0.05807 -0.14902 -0.09356 -0.06030 166 3PX 0.05567 0.05086 0.28468 -0.02978 -0.07340 167 3PY -0.04025 -0.04276 -0.28967 0.00703 -0.01672 168 3PZ 0.02809 -0.06524 -0.22968 -0.05033 -0.02650 169 4XX -0.00246 0.00367 0.00272 0.00229 0.00255 170 4YY -0.00298 0.00135 0.00827 0.00877 -0.00355 171 4ZZ 0.00797 0.00102 0.00478 -0.00040 -0.00020 172 4XY 0.00519 -0.00068 0.00006 -0.00496 0.00117 173 4XZ -0.00315 0.00127 0.00604 0.00465 -0.00209 174 4YZ -0.00420 0.00002 0.00568 0.00377 0.00025 175 23 O 1S 0.00018 -0.00067 0.00817 -0.00083 0.00927 176 2S -0.00339 -0.00882 -0.00033 -0.01628 -0.02802 177 2PX -0.02407 -0.02814 0.15024 -0.02062 -0.05772 178 2PY -0.03252 0.00577 0.14778 0.03153 0.00743 179 2PZ -0.02513 0.03228 -0.11254 0.04659 -0.01722 180 3S 0.00640 0.05806 -0.14903 0.09355 -0.06032 181 3PX -0.05567 -0.05085 0.28468 0.02976 -0.07341 182 3PY -0.04026 -0.04274 0.28968 0.00703 0.01672 183 3PZ -0.02810 0.06523 -0.22968 0.05032 -0.02651 184 4XX 0.00246 -0.00367 0.00272 -0.00228 0.00255 185 4YY 0.00298 -0.00135 0.00827 -0.00878 -0.00355 186 4ZZ -0.00797 -0.00102 0.00478 0.00040 -0.00020 187 4XY 0.00519 -0.00068 -0.00006 -0.00496 -0.00116 188 4XZ 0.00315 -0.00127 0.00604 -0.00465 -0.00209 189 4YZ -0.00420 0.00002 -0.00568 0.00377 -0.00025 61 62 63 64 65 V V V V V Eigenvalues -- 0.24620 0.30902 0.31327 0.32775 0.36082 1 1 C 1S 0.00745 0.05371 0.05333 0.01464 0.00336 2 2S -0.02687 -0.05837 -0.04684 0.00765 0.05229 3 2PX 0.03219 -0.17875 0.08193 -0.03434 0.01083 4 2PY -0.05456 -0.02939 -0.11845 0.01628 0.00552 5 2PZ 0.03090 -0.00813 -0.23083 -0.00429 0.01704 6 3S 0.14705 -1.37087 -1.51149 -0.48603 -0.40521 7 3PX -0.07803 -0.68533 0.54758 0.03400 0.04556 8 3PY -0.16598 -0.08455 -0.85501 -0.25455 -0.19883 9 3PZ 0.40772 0.17740 -1.39330 -0.19657 -0.21402 10 4XX -0.00228 0.00920 -0.00147 -0.01277 -0.00581 11 4YY 0.00494 -0.01936 -0.00166 0.00766 0.00221 12 4ZZ -0.00118 0.01631 0.01054 0.00637 0.00628 13 4XY 0.01346 0.00904 -0.00607 -0.01142 0.01238 14 4XZ 0.00317 -0.01235 0.00190 0.00071 -0.00371 15 4YZ -0.01959 -0.01495 0.01650 0.00290 0.00761 16 2 H 1S 0.03878 -0.08094 -0.02055 0.03615 0.00345 17 2S -0.08194 0.13505 -0.41150 0.05220 -0.10823 18 3 C 1S 0.00948 0.04301 -0.06226 -0.02365 -0.01309 19 2S -0.01337 -0.04278 0.03056 0.03285 0.00373 20 2PX -0.11962 0.07718 0.04855 0.03549 -0.01065 21 2PY -0.04899 -0.18660 -0.05096 0.01196 -0.02889 22 2PZ 0.10838 0.02098 -0.14258 -0.04261 -0.04885 23 3S -0.26478 -1.30850 2.01801 0.68427 0.54419 24 3PX -0.36798 0.28565 0.37865 0.12942 0.05809 25 3PY -0.30077 -1.33842 -0.73527 0.23303 0.15261 26 3PZ 0.53944 -0.07527 -1.14760 -0.32768 -0.41398 27 4XX 0.00398 -0.00613 0.00311 -0.00155 -0.00583 28 4YY 0.00516 0.02132 0.00647 -0.00184 0.00662 29 4ZZ -0.00859 -0.01227 -0.02162 0.00583 -0.00080 30 4XY 0.00522 0.00130 0.01274 -0.00258 0.00100 31 4XZ -0.00142 0.01740 0.00252 -0.00158 -0.01059 32 4YZ -0.00429 0.00191 -0.03033 0.00042 0.00275 33 4 H 1S -0.01223 -0.06677 0.07520 -0.00953 0.02510 34 2S -0.72839 -0.16880 0.17871 0.14619 0.17454 35 5 C 1S -0.00949 -0.04300 -0.06226 0.02365 0.01309 36 2S 0.01337 0.04278 0.03056 -0.03284 -0.00373 37 2PX 0.11962 -0.07719 0.04854 -0.03549 0.01065 38 2PY -0.04899 -0.18660 0.05095 0.01196 -0.02889 39 2PZ -0.10838 -0.02096 -0.14259 0.04261 0.04885 40 3S 0.26480 1.30829 2.01816 -0.68425 -0.54413 41 3PX 0.36798 -0.28567 0.37861 -0.12943 -0.05808 42 3PY -0.30074 -1.33850 0.73514 0.23304 0.15262 43 3PZ -0.53943 0.07537 -1.14761 0.32768 0.41395 44 4XX -0.00398 0.00613 0.00311 0.00155 0.00583 45 4YY -0.00516 -0.02132 0.00647 0.00184 -0.00662 46 4ZZ 0.00859 0.01228 -0.02161 -0.00583 0.00080 47 4XY 0.00522 0.00130 -0.01274 -0.00258 0.00100 48 4XZ 0.00142 -0.01741 0.00252 0.00157 0.01059 49 4YZ -0.00429 0.00191 0.03033 0.00042 0.00275 50 6 H 1S 0.01223 0.06676 0.07521 0.00954 -0.02510 51 2S 0.72837 0.16879 0.17874 -0.14619 -0.17453 52 7 C 1S -0.00745 -0.05372 0.05333 -0.01464 -0.00336 53 2S 0.02687 0.05837 -0.04683 -0.00765 -0.05229 54 2PX -0.03218 0.17874 0.08194 0.03435 -0.01083 55 2PY -0.05456 -0.02940 0.11845 0.01628 0.00552 56 2PZ -0.03091 0.00816 -0.23083 0.00429 -0.01705 57 3S -0.14703 1.37102 -1.51138 0.48601 0.40516 58 3PX 0.07806 0.68528 0.54764 -0.03398 -0.04554 59 3PY -0.16601 -0.08462 0.85503 -0.25456 -0.19881 60 3PZ -0.40774 -0.17726 -1.39332 0.19655 0.21398 61 4XX 0.00227 -0.00920 -0.00147 0.01277 0.00581 62 4YY -0.00494 0.01936 -0.00166 -0.00766 -0.00221 63 4ZZ 0.00118 -0.01631 0.01054 -0.00637 -0.00628 64 4XY 0.01346 0.00904 0.00607 -0.01142 0.01238 65 4XZ -0.00317 0.01235 0.00190 -0.00071 0.00371 66 4YZ -0.01959 -0.01495 -0.01650 0.00290 0.00761 67 8 H 1S -0.03878 0.08094 -0.02054 -0.03615 -0.00345 68 2S 0.08197 -0.13502 -0.41151 -0.05220 0.10823 69 9 C 1S 0.05940 0.01669 0.01248 0.00698 -0.00837 70 2S -0.05773 -0.02191 -0.00999 0.01211 0.01309 71 2PX 0.14305 0.11255 0.01316 -0.09758 0.00186 72 2PY 0.29636 -0.15958 -0.06832 -0.02780 0.01761 73 2PZ -0.02836 -0.22663 -0.02454 0.02877 -0.03894 74 3S -1.11032 -0.25642 -0.51129 -0.31941 0.07745 75 3PX 0.58977 0.51236 0.10896 -0.07412 -0.06489 76 3PY 1.32128 -0.63078 -0.30029 -0.10497 0.09031 77 3PZ -0.15573 -0.94666 0.15663 0.00512 -0.14701 78 4XX -0.00651 -0.00254 -0.00217 -0.01204 -0.00278 79 4YY 0.02614 -0.00966 0.01132 -0.00064 0.00020 80 4ZZ -0.01183 0.01310 -0.00874 0.01074 -0.00126 81 4XY 0.00498 0.00269 -0.02330 -0.00287 0.00108 82 4XZ -0.00500 -0.01267 0.00485 -0.00761 0.00044 83 4YZ -0.00354 -0.00338 0.00082 0.00123 0.00083 84 10 H 1S -0.04664 0.01702 -0.03051 0.05334 -0.00449 85 2S -0.26945 -0.56881 0.21265 0.25670 -0.22470 86 11 H 1S -0.04832 -0.01533 -0.04372 -0.03542 -0.00842 87 2S -0.64406 0.21861 0.05647 0.27862 0.02788 88 12 C 1S -0.05940 -0.01669 0.01248 -0.00698 0.00837 89 2S 0.05773 0.02191 -0.00998 -0.01211 -0.01309 90 2PX -0.14305 -0.11255 0.01314 0.09759 -0.00186 91 2PY 0.29636 -0.15959 0.06830 -0.02780 0.01761 92 2PZ 0.02836 0.22663 -0.02452 -0.02877 0.03894 93 3S 1.11029 0.25647 -0.51127 0.31940 -0.07746 94 3PX -0.58977 -0.51236 0.10890 0.07413 0.06489 95 3PY 1.32128 -0.63082 0.30022 -0.10496 0.09032 96 3PZ 0.15573 0.94664 0.15673 -0.00513 0.14701 97 4XX 0.00651 0.00254 -0.00217 0.01204 0.00278 98 4YY -0.02614 0.00966 0.01132 0.00064 -0.00020 99 4ZZ 0.01183 -0.01310 -0.00875 -0.01074 0.00126 100 4XY 0.00499 0.00269 0.02330 -0.00287 0.00108 101 4XZ 0.00500 0.01267 0.00486 0.00761 -0.00044 102 4YZ -0.00354 -0.00338 -0.00082 0.00123 0.00083 103 13 H 1S 0.04664 -0.01702 -0.03051 -0.05334 0.00449 104 2S 0.26945 0.56879 0.21270 -0.25670 0.22471 105 14 H 1S 0.04832 0.01534 -0.04372 0.03542 0.00841 106 2S 0.64406 -0.21862 0.05645 -0.27862 -0.02788 107 15 C 1S 0.00000 0.00000 0.00013 0.00000 0.00000 108 2S 0.00000 0.00000 -0.01902 0.00000 0.00000 109 2PX 0.00000 0.00000 -0.01405 0.00000 0.00000 110 2PY -0.06304 -0.01111 0.00000 -0.06470 -0.29537 111 2PZ 0.00000 0.00000 -0.04374 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00765 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00354 0.00000 0.00000 114 3PY -0.18095 -0.05554 0.00000 -0.85626 0.19902 115 3PZ -0.00001 0.00000 -0.08603 -0.00001 0.00000 116 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00697 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 119 4XY 0.00488 0.00230 0.00000 0.00644 0.01143 120 4XZ 0.00000 0.00000 0.00440 0.00000 0.00000 121 4YZ -0.00273 0.00203 0.00000 -0.01035 -0.01192 122 16 C 1S -0.00430 0.01452 -0.00824 0.00865 -0.11225 123 2S 0.01702 -0.01400 0.02865 0.03132 0.11062 124 2PX -0.03043 0.02565 -0.00701 -0.18359 -0.15328 125 2PY 0.02939 0.02688 -0.00357 0.24392 -0.19586 126 2PZ -0.02092 0.08428 -0.04202 0.09681 0.21340 127 3S -0.04138 -0.32871 0.19167 -0.97559 2.60155 128 3PX -0.13793 -0.15979 0.05249 -0.73807 -1.05215 129 3PY 0.18348 0.14220 0.09914 1.66696 -2.06225 130 3PZ -0.02725 0.20678 0.00875 0.27005 0.88744 131 4XX -0.00316 -0.00035 0.00190 -0.01003 0.00556 132 4YY 0.00320 0.00570 0.00559 0.02375 -0.02721 133 4ZZ 0.00164 0.00129 -0.00293 -0.00219 0.01325 134 4XY 0.00075 -0.00144 0.00810 -0.00444 0.00112 135 4XZ 0.00402 -0.00168 -0.00489 0.01471 0.00925 136 4YZ -0.00217 -0.00020 0.00149 -0.00158 0.00572 137 17 C 1S 0.00430 -0.01452 -0.00824 -0.00865 0.11225 138 2S -0.01702 0.01400 0.02866 -0.03131 -0.11062 139 2PX 0.03043 -0.02565 -0.00701 0.18358 0.15328 140 2PY 0.02939 0.02688 0.00357 0.24392 -0.19586 141 2PZ 0.02092 -0.08428 -0.04203 -0.09681 -0.21340 142 3S 0.04138 0.32869 0.19175 0.97558 -2.60154 143 3PX 0.13793 0.15978 0.05248 0.73807 1.05215 144 3PY 0.18348 0.14222 -0.09909 1.66697 -2.06223 145 3PZ 0.02725 -0.20677 0.00875 -0.27002 -0.88749 146 4XX 0.00316 0.00035 0.00190 0.01003 -0.00556 147 4YY -0.00320 -0.00570 0.00559 -0.02375 0.02721 148 4ZZ -0.00164 -0.00129 -0.00293 0.00219 -0.01325 149 4XY 0.00075 -0.00144 -0.00810 -0.00444 0.00112 150 4XZ -0.00402 0.00168 -0.00488 -0.01471 -0.00925 151 4YZ -0.00217 -0.00020 -0.00149 -0.00158 0.00572 152 18 H 1S 0.00000 0.00000 0.00643 0.00000 0.00000 153 2S 0.00000 0.00000 -0.05355 0.00000 0.00000 154 19 H 1S 0.00357 0.02759 0.00642 -0.01372 -0.07844 155 2S -0.12664 0.28574 -0.27820 -0.40274 1.20108 156 20 H 1S -0.00357 -0.02759 0.00642 0.01372 0.07844 157 2S 0.12663 -0.28571 -0.27821 0.40274 -1.20111 158 21 H 1S 0.00000 0.00000 0.00599 0.00000 0.00000 159 2S 0.00001 -0.00001 0.14194 0.00000 0.00001 160 22 O 1S 0.00132 -0.00121 0.00154 -0.02359 -0.03925 161 2S -0.00470 -0.01814 -0.00375 0.05431 0.03340 162 2PX 0.04209 0.00287 0.00301 0.21626 0.16465 163 2PY -0.01424 0.00233 -0.02437 -0.06554 0.02550 164 2PZ -0.04519 -0.00863 -0.00939 -0.16650 -0.12800 165 3S 0.00076 0.09532 -0.03498 0.26960 0.84725 166 3PX 0.08033 0.05442 -0.00939 0.49681 0.33970 167 3PY -0.03656 -0.01118 -0.00032 -0.17506 0.32101 168 3PZ -0.08430 -0.02326 0.00643 -0.38034 -0.18914 169 4XX 0.00169 -0.00601 -0.00190 -0.00128 -0.01997 170 4YY -0.00168 -0.00750 0.00103 -0.00968 0.00063 171 4ZZ -0.00069 -0.00461 0.00170 0.00103 -0.01927 172 4XY 0.00030 -0.00139 0.00136 0.01679 -0.02191 173 4XZ -0.00028 -0.00129 0.00113 0.00127 -0.01215 174 4YZ -0.00106 -0.00623 -0.00158 -0.01241 0.01490 175 23 O 1S -0.00132 0.00121 0.00154 0.02359 0.03925 176 2S 0.00470 0.01814 -0.00375 -0.05431 -0.03340 177 2PX -0.04209 -0.00287 0.00301 -0.21626 -0.16465 178 2PY -0.01424 0.00233 0.02437 -0.06554 0.02549 179 2PZ 0.04519 0.00863 -0.00939 0.16650 0.12800 180 3S -0.00076 -0.09531 -0.03497 -0.26959 -0.84725 181 3PX -0.08033 -0.05442 -0.00939 -0.49681 -0.33970 182 3PY -0.03657 -0.01118 0.00031 -0.17507 0.32101 183 3PZ 0.08430 0.02326 0.00642 0.38034 0.18914 184 4XX -0.00169 0.00601 -0.00190 0.00128 0.01997 185 4YY 0.00168 0.00750 0.00103 0.00968 -0.00063 186 4ZZ 0.00069 0.00461 0.00170 -0.00103 0.01927 187 4XY 0.00030 -0.00139 -0.00136 0.01679 -0.02191 188 4XZ 0.00028 0.00129 0.00113 -0.00127 0.01215 189 4YZ -0.00106 -0.00623 0.00158 -0.01241 0.01490 66 67 68 69 70 V V V V V Eigenvalues -- 0.43474 0.46752 0.47748 0.49765 0.50621 1 1 C 1S 0.07682 0.00147 -0.04904 0.00883 -0.00270 2 2S -0.05740 -0.12488 -0.00506 0.00238 -0.00979 3 2PX -0.10968 0.16556 -0.14285 -0.12236 0.03585 4 2PY -0.12453 -0.05641 0.05998 0.02646 0.04095 5 2PZ 0.15264 -0.10984 0.13092 0.06354 -0.26935 6 3S -2.19644 0.12936 2.27217 -0.17951 -0.19250 7 3PX -0.77555 -0.23988 -0.97783 0.26954 -0.14270 8 3PY -1.78155 0.09538 1.05720 -0.19086 -0.14782 9 3PZ 0.19160 0.21231 2.15180 -0.18791 0.39243 10 4XX 0.00352 -0.00549 0.01503 -0.01418 0.02520 11 4YY 0.00197 0.00159 0.00761 0.00442 -0.00749 12 4ZZ -0.01168 -0.00896 -0.02366 0.01330 -0.01445 13 4XY 0.00464 -0.00007 0.00362 -0.02059 0.01851 14 4XZ 0.00928 0.01174 -0.00438 0.01328 0.00311 15 4YZ 0.01750 -0.02112 -0.01256 0.02547 -0.01701 16 2 H 1S 0.08869 0.02981 0.02503 0.01837 -0.05163 17 2S -0.72510 0.02331 0.29806 -0.06054 -0.05031 18 3 C 1S -0.08999 -0.00602 0.04288 -0.00799 -0.00084 19 2S 0.01936 -0.04001 -0.01758 -0.19438 -0.30778 20 2PX 0.08139 0.12751 -0.03914 0.13930 -0.10147 21 2PY 0.18053 0.10550 0.19283 -0.25979 0.08430 22 2PZ -0.05713 0.14320 0.19047 -0.08257 0.10660 23 3S 3.41723 0.02304 -1.73496 0.33511 0.32205 24 3PX 0.68871 -0.07479 -0.66907 -0.13658 0.12031 25 3PY 2.42090 -0.20277 1.47866 0.33295 -0.13670 26 3PZ -1.20559 -0.15084 2.31321 0.06444 -0.10501 27 4XX 0.00386 0.00136 -0.00375 0.01357 0.00822 28 4YY -0.01172 0.01172 -0.01615 -0.05876 -0.03020 29 4ZZ 0.00648 -0.02647 0.01390 -0.00086 -0.04215 30 4XY -0.00302 0.01026 0.00269 -0.00771 0.00108 31 4XZ -0.00318 0.00351 0.00363 0.01049 0.03043 32 4YZ 0.01014 -0.01758 -0.00502 0.01027 -0.00335 33 4 H 1S -0.04635 0.01058 0.05829 -0.08464 -0.11411 34 2S 0.98643 -0.04898 -0.49692 -0.01496 -0.02440 35 5 C 1S 0.08999 -0.00602 -0.04288 -0.00799 -0.00084 36 2S -0.01936 -0.04001 0.01757 -0.19438 -0.30778 37 2PX -0.08139 0.12751 0.03915 0.13929 -0.10147 38 2PY 0.18053 -0.10551 0.19283 0.25979 -0.08430 39 2PZ 0.05713 0.14321 -0.19046 -0.08257 0.10660 40 3S -3.41723 0.02297 1.73494 0.33511 0.32201 41 3PX -0.68873 -0.07483 0.66904 -0.13657 0.12030 42 3PY 2.42088 0.20265 1.47870 -0.33295 0.13668 43 3PZ 1.20561 -0.15070 -2.31320 0.06443 -0.10496 44 4XX -0.00386 0.00136 0.00375 0.01357 0.00822 45 4YY 0.01172 0.01172 0.01615 -0.05876 -0.03020 46 4ZZ -0.00648 -0.02647 -0.01390 -0.00086 -0.04215 47 4XY -0.00302 -0.01026 0.00269 0.00772 -0.00108 48 4XZ 0.00318 0.00351 -0.00363 0.01049 0.03043 49 4YZ 0.01015 0.01758 -0.00502 -0.01027 0.00335 50 6 H 1S 0.04635 0.01058 -0.05829 -0.08464 -0.11411 51 2S -0.98643 -0.04900 0.49691 -0.01496 -0.02440 52 7 C 1S -0.07682 0.00147 0.04904 0.00883 -0.00270 53 2S 0.05740 -0.12488 0.00506 0.00238 -0.00978 54 2PX 0.10969 0.16555 0.14286 -0.12236 0.03584 55 2PY -0.12452 0.05641 0.05999 -0.02646 -0.04094 56 2PZ -0.15264 -0.10983 -0.13093 0.06353 -0.26934 57 3S 2.19644 0.12949 -2.27216 -0.17952 -0.19247 58 3PX 0.77557 -0.23995 0.97778 0.26954 -0.14271 59 3PY -1.78153 -0.09543 1.05723 0.19087 0.14779 60 3PZ -0.19161 0.21244 -2.15175 -0.18791 0.39246 61 4XX -0.00352 -0.00549 -0.01503 -0.01418 0.02520 62 4YY -0.00197 0.00159 -0.00761 0.00442 -0.00749 63 4ZZ 0.01168 -0.00896 0.02366 0.01330 -0.01445 64 4XY 0.00464 0.00007 0.00362 0.02059 -0.01851 65 4XZ -0.00928 0.01174 0.00438 0.01328 0.00311 66 4YZ 0.01750 0.02112 -0.01256 -0.02547 0.01701 67 8 H 1S -0.08869 0.02981 -0.02503 0.01837 -0.05163 68 2S 0.72509 0.02332 -0.29805 -0.06054 -0.05031 69 9 C 1S 0.05416 -0.00135 -0.00889 0.00335 -0.00073 70 2S 0.01821 -0.04005 -0.00067 -0.04743 -0.02165 71 2PX 0.11374 0.05461 0.10425 0.11644 -0.10709 72 2PY -0.04438 0.15952 -0.19035 -0.17179 0.16980 73 2PZ -0.04046 0.08146 -0.03957 -0.08793 -0.11220 74 3S -1.79432 0.13574 0.13904 0.04611 0.15464 75 3PX 1.34892 -0.03296 0.37596 -0.10934 0.06714 76 3PY 0.26187 -0.13236 -1.18419 0.18708 -0.20225 77 3PZ -1.16842 -0.13815 0.06873 0.13983 0.13615 78 4XX 0.01718 0.02603 0.01815 -0.00812 -0.00930 79 4YY -0.00315 -0.02826 -0.00723 0.02262 -0.03460 80 4ZZ -0.01097 -0.00278 -0.00915 -0.01593 0.04237 81 4XY 0.00190 0.00532 -0.00856 0.00665 -0.02814 82 4XZ -0.02372 -0.00136 0.00892 0.01611 -0.03107 83 4YZ 0.00127 0.01793 -0.00044 -0.00550 -0.01050 84 10 H 1S -0.06784 -0.05967 -0.05124 -0.02125 0.14994 85 2S -0.27912 -0.05171 0.24866 0.04994 -0.05867 86 11 H 1S -0.04336 0.07781 0.05830 0.00925 -0.14155 87 2S -0.26235 -0.06299 -0.05010 -0.05240 0.06768 88 12 C 1S -0.05416 -0.00135 0.00889 0.00335 -0.00073 89 2S -0.01821 -0.04005 0.00066 -0.04743 -0.02165 90 2PX -0.11374 0.05462 -0.10425 0.11644 -0.10708 91 2PY -0.04438 -0.15951 -0.19037 0.17179 -0.16980 92 2PZ 0.04046 0.08146 0.03957 -0.08793 -0.11220 93 3S 1.79433 0.13573 -0.13903 0.04611 0.15465 94 3PX -1.34893 -0.03293 -0.37594 -0.10934 0.06714 95 3PY 0.26183 0.13243 -1.18418 -0.18709 0.20227 96 3PZ 1.16842 -0.13816 -0.06875 0.13983 0.13616 97 4XX -0.01718 0.02603 -0.01815 -0.00812 -0.00930 98 4YY 0.00316 -0.02826 0.00723 0.02262 -0.03460 99 4ZZ 0.01097 -0.00278 0.00915 -0.01593 0.04237 100 4XY 0.00190 -0.00532 -0.00856 -0.00665 0.02814 101 4XZ 0.02372 -0.00136 -0.00892 0.01611 -0.03107 102 4YZ 0.00127 -0.01793 -0.00044 0.00550 0.01049 103 13 H 1S 0.06784 -0.05967 0.05123 -0.02125 0.14994 104 2S 0.27912 -0.05170 -0.24867 0.04994 -0.05867 105 14 H 1S 0.04336 0.07782 -0.05830 0.00925 -0.14155 106 2S 0.26235 -0.06299 0.05010 -0.05240 0.06767 107 15 C 1S 0.00000 0.00308 0.00000 0.00517 0.01468 108 2S 0.00000 -0.27364 -0.00001 -0.24904 -0.14791 109 2PX 0.00000 -0.26062 -0.00001 -0.50229 -0.29207 110 2PY 0.12249 0.00000 -0.26904 0.00000 0.00001 111 2PZ 0.00000 0.27982 0.00001 0.29443 0.07491 112 3S 0.00000 0.71536 0.00002 0.69137 0.23179 113 3PX 0.00000 0.54086 0.00002 1.12745 0.48546 114 3PY -0.07211 0.00000 0.31062 0.00000 -0.00002 115 3PZ 0.00000 -0.61834 -0.00002 -0.51085 -0.00701 116 4XX 0.00000 -0.02518 0.00000 0.01835 0.01778 117 4YY 0.00000 0.02880 0.00000 0.02631 0.00708 118 4ZZ 0.00000 0.00225 0.00000 -0.02403 -0.00679 119 4XY -0.00473 0.00000 0.01032 0.00000 0.00000 120 4XZ 0.00000 0.00834 0.00000 0.03347 -0.00595 121 4YZ 0.00694 0.00000 -0.00662 0.00000 0.00000 122 16 C 1S 0.00832 -0.00240 -0.00930 0.00906 0.02233 123 2S -0.03423 -0.19152 0.07573 -0.00255 -0.09942 124 2PX 0.06226 -0.00063 -0.16645 -0.12287 0.11412 125 2PY -0.04224 0.26999 0.07385 0.04070 -0.20902 126 2PZ -0.00938 0.27017 0.02498 -0.09066 -0.22657 127 3S -0.09439 0.00567 -0.03285 0.06711 0.16891 128 3PX -0.15078 -0.01456 0.12705 0.22522 -0.04237 129 3PY -0.10836 -0.34977 0.18616 0.05240 0.27209 130 3PZ 0.02304 -0.40558 0.04316 0.01228 0.23038 131 4XX 0.00383 0.00287 0.00463 0.01555 -0.00391 132 4YY -0.00448 -0.06329 0.00882 -0.01636 0.00329 133 4ZZ -0.00231 0.02404 -0.00889 0.01614 0.01559 134 4XY -0.00240 -0.00323 0.00572 0.01436 -0.01633 135 4XZ -0.00193 0.02675 0.00153 -0.00695 -0.01465 136 4YZ 0.00146 -0.00088 -0.00468 -0.01031 0.00471 137 17 C 1S -0.00832 -0.00240 0.00930 0.00906 0.02233 138 2S 0.03423 -0.19152 -0.07574 -0.00255 -0.09942 139 2PX -0.06226 -0.00064 0.16645 -0.12287 0.11411 140 2PY -0.04224 -0.26999 0.07384 -0.04070 0.20903 141 2PZ 0.00938 0.27017 -0.02496 -0.09066 -0.22657 142 3S 0.09439 0.00567 0.03285 0.06709 0.16889 143 3PX 0.15077 -0.01455 -0.12705 0.22523 -0.04237 144 3PY -0.10835 0.34975 0.18618 -0.05240 -0.27210 145 3PZ -0.02304 -0.40557 -0.04317 0.01227 0.23037 146 4XX -0.00383 0.00287 -0.00463 0.01555 -0.00391 147 4YY 0.00447 -0.06329 -0.00882 -0.01636 0.00329 148 4ZZ 0.00231 0.02404 0.00889 0.01614 0.01559 149 4XY -0.00240 0.00323 0.00572 -0.01436 0.01633 150 4XZ 0.00193 0.02675 -0.00153 -0.00696 -0.01465 151 4YZ 0.00146 0.00087 -0.00468 0.01031 -0.00471 152 18 H 1S 0.00000 -0.00376 0.00000 0.20613 0.09973 153 2S 0.00000 -0.01419 0.00000 0.14208 0.08843 154 19 H 1S 0.00255 -0.13719 -0.00800 0.05461 0.10240 155 2S 0.21452 0.02794 -0.26155 -0.20112 0.01994 156 20 H 1S -0.00255 -0.13719 0.00799 0.05461 0.10240 157 2S -0.21452 0.02794 0.26155 -0.20112 0.01994 158 21 H 1S 0.00000 0.07310 0.00000 0.02588 -0.01984 159 2S 0.00000 0.01708 0.00000 -0.12021 -0.08809 160 22 O 1S 0.00408 0.01267 -0.00709 0.00147 -0.00873 161 2S -0.02494 -0.01895 0.00494 0.13400 0.11232 162 2PX -0.06837 -0.07196 0.06801 -0.05699 -0.00083 163 2PY 0.01791 0.07667 -0.02370 0.06570 0.15308 164 2PZ 0.01138 0.05525 -0.04988 0.00236 -0.09812 165 3S 0.00401 -0.27460 0.13855 -0.55019 -0.35300 166 3PX -0.02741 0.08580 0.02689 -0.02374 -0.04943 167 3PY 0.01180 -0.26469 0.01203 -0.21463 -0.07700 168 3PZ 0.00059 0.03514 0.00373 -0.05756 -0.01749 169 4XX 0.00128 0.03460 -0.00549 0.04661 0.00603 170 4YY -0.00849 -0.05692 0.00561 -0.01434 0.00596 171 4ZZ -0.00324 0.02021 -0.01032 0.06251 0.02916 172 4XY 0.00653 0.01780 -0.02275 0.02887 -0.00222 173 4XZ 0.00233 0.01746 0.00441 0.01179 0.03762 174 4YZ -0.00786 -0.01934 0.01911 -0.01529 -0.00194 175 23 O 1S -0.00408 0.01267 0.00709 0.00147 -0.00873 176 2S 0.02494 -0.01894 -0.00494 0.13400 0.11232 177 2PX 0.06837 -0.07195 -0.06802 -0.05699 -0.00083 178 2PY 0.01791 -0.07667 -0.02371 -0.06570 -0.15307 179 2PZ -0.01138 0.05524 0.04988 0.00236 -0.09812 180 3S -0.00401 -0.27459 -0.13856 -0.55019 -0.35299 181 3PX 0.02741 0.08581 -0.02688 -0.02374 -0.04944 182 3PY 0.01181 0.26469 0.01205 0.21463 0.07700 183 3PZ -0.00059 0.03514 -0.00373 -0.05755 -0.01748 184 4XX -0.00128 0.03460 0.00549 0.04661 0.00603 185 4YY 0.00849 -0.05692 -0.00562 -0.01434 0.00596 186 4ZZ 0.00325 0.02021 0.01032 0.06251 0.02916 187 4XY 0.00653 -0.01779 -0.02275 -0.02887 0.00222 188 4XZ -0.00233 0.01746 -0.00441 0.01179 0.03762 189 4YZ -0.00786 0.01934 0.01911 0.01528 0.00194 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53579 0.53751 0.56730 0.56855 1 1 C 1S 0.00483 0.02007 0.00744 -0.03718 0.00048 2 2S -0.00201 -0.01640 0.10696 0.00231 0.02130 3 2PX -0.12292 -0.05240 0.04953 -0.09051 0.22141 4 2PY 0.07517 -0.02638 0.05008 0.14322 -0.13874 5 2PZ -0.18787 0.04326 0.00204 -0.13610 0.30600 6 3S -0.37312 -0.62526 0.04054 -0.04580 0.83878 7 3PX 0.29101 0.17928 0.04079 0.10241 -0.35575 8 3PY -0.34305 -0.35191 0.11165 -0.00408 0.67884 9 3PZ 0.36390 -0.44832 0.10910 0.40373 -0.51910 10 4XX -0.00615 -0.00667 0.01515 0.02152 -0.02016 11 4YY 0.02539 0.00364 -0.02656 -0.05415 0.01503 12 4ZZ -0.01149 0.00350 0.04150 -0.00507 0.02914 13 4XY -0.01819 -0.01624 0.02435 -0.04337 0.04460 14 4XZ 0.02492 -0.00282 -0.03985 0.04103 -0.03738 15 4YZ -0.01718 0.00367 -0.01605 -0.01790 0.00159 16 2 H 1S 0.04389 0.02674 -0.10623 -0.33393 0.15161 17 2S -0.10890 -0.10476 0.20363 0.16128 0.16939 18 3 C 1S 0.00199 -0.00169 -0.00283 0.01118 0.01671 19 2S -0.19557 0.04236 0.17946 -0.08124 0.10177 20 2PX -0.04484 -0.10520 0.26796 -0.05542 0.26922 21 2PY -0.00263 -0.06815 0.12412 0.21634 -0.26807 22 2PZ 0.09138 -0.13334 -0.01012 0.06943 0.01838 23 3S 0.27896 0.39075 -0.20290 -0.03763 -0.43027 24 3PX -0.00525 0.36013 -0.22078 -0.02548 -0.29537 25 3PY 0.00489 -0.08128 -0.17918 -0.24605 0.16713 26 3PZ -0.16331 -0.45121 0.08234 0.05221 0.17338 27 4XX 0.00038 -0.00582 -0.00382 -0.01152 -0.01264 28 4YY -0.02585 0.01586 0.04264 0.01493 0.05909 29 4ZZ 0.00105 0.00985 -0.01356 -0.00679 -0.01257 30 4XY -0.00183 0.00257 0.00137 -0.02293 -0.00836 31 4XZ 0.01176 -0.00231 0.02142 0.02760 -0.03047 32 4YZ -0.01748 0.00308 0.03171 0.02846 0.00593 33 4 H 1S -0.00727 0.05233 -0.15272 -0.14232 0.11209 34 2S -0.05288 0.24498 0.08235 0.02567 0.00674 35 5 C 1S 0.00199 0.00169 -0.00283 0.01119 -0.01671 36 2S -0.19557 -0.04238 0.17945 -0.08119 -0.10181 37 2PX -0.04484 0.10517 0.26798 -0.05530 -0.26923 38 2PY 0.00263 -0.06814 -0.12413 -0.21622 -0.26817 39 2PZ 0.09138 0.13334 -0.01011 0.06943 -0.01835 40 3S 0.27897 -0.39072 -0.20297 -0.03785 0.43025 41 3PX -0.00525 -0.36010 -0.22083 -0.02562 0.29534 42 3PY -0.00488 -0.08130 0.17916 0.24596 0.16724 43 3PZ -0.16332 0.45120 0.08241 0.05232 -0.17335 44 4XX 0.00038 0.00582 -0.00382 -0.01152 0.01264 45 4YY -0.02585 -0.01586 0.04263 0.01496 -0.05908 46 4ZZ 0.00105 -0.00985 -0.01356 -0.00679 0.01256 47 4XY 0.00183 0.00257 -0.00137 0.02294 -0.00835 48 4XZ 0.01176 0.00231 0.02142 0.02759 0.03048 49 4YZ 0.01748 0.00309 -0.03171 -0.02846 0.00592 50 6 H 1S -0.00727 -0.05232 -0.15272 -0.14226 -0.11216 51 2S -0.05288 -0.24500 0.08232 0.02567 -0.00672 52 7 C 1S 0.00483 -0.02007 0.00743 -0.03718 -0.00049 53 2S -0.00201 0.01639 0.10696 0.00233 -0.02130 54 2PX -0.12293 0.05239 0.04953 -0.09042 -0.22145 55 2PY -0.07517 -0.02637 -0.05008 -0.14316 -0.13879 56 2PZ -0.18788 -0.04327 0.00204 -0.13596 -0.30606 57 3S -0.37314 0.62525 0.04063 -0.04540 -0.83882 58 3PX 0.29102 -0.17927 0.04077 0.10227 0.35580 59 3PY 0.34306 -0.35190 -0.11170 0.00375 0.67882 60 3PZ 0.36391 0.44831 0.10916 0.40350 0.51930 61 4XX -0.00615 0.00667 0.01515 0.02151 0.02017 62 4YY 0.02539 -0.00364 -0.02656 -0.05414 -0.01505 63 4ZZ -0.01149 -0.00350 0.04150 -0.00505 -0.02914 64 4XY 0.01819 -0.01624 -0.02435 0.04335 0.04462 65 4XZ 0.02492 0.00282 -0.03985 0.04101 0.03740 66 4YZ 0.01718 0.00367 0.01605 0.01790 0.00160 67 8 H 1S 0.04389 -0.02673 -0.10623 -0.33385 -0.15176 68 2S -0.10891 0.10473 0.20365 0.16137 -0.16931 69 9 C 1S 0.00238 0.01349 -0.00321 0.01161 -0.00005 70 2S -0.12219 -0.03121 0.13332 -0.05326 -0.11653 71 2PX 0.23168 -0.04471 -0.17631 0.20652 0.26476 72 2PY 0.14023 0.06242 0.05198 -0.39167 -0.01659 73 2PZ -0.07532 0.01449 0.32973 -0.00305 -0.18622 74 3S 0.21775 -0.12549 -0.19086 0.35506 0.63946 75 3PX -0.29161 0.16425 0.20173 -0.23737 -0.64635 76 3PY -0.19359 0.18978 -0.08116 0.59031 -0.14595 77 3PZ 0.04989 -0.13190 -0.40387 -0.10420 0.47261 78 4XX 0.03040 -0.00493 0.04424 -0.00855 -0.00325 79 4YY -0.04411 0.00456 0.01149 0.05951 -0.00309 80 4ZZ 0.00281 0.00150 -0.03424 -0.03019 0.00983 81 4XY 0.00971 -0.00007 0.00462 -0.01483 -0.00106 82 4XZ 0.01672 -0.01689 -0.00211 -0.01241 0.00264 83 4YZ 0.01564 0.00103 0.03407 0.02819 0.00177 84 10 H 1S -0.00760 0.01611 -0.21321 -0.12749 0.08285 85 2S -0.03456 -0.03111 0.09121 -0.03777 0.05823 86 11 H 1S 0.10643 -0.03705 0.09734 -0.06978 -0.04951 87 2S -0.11149 -0.00456 -0.06534 0.02878 -0.00525 88 12 C 1S 0.00238 -0.01349 -0.00321 0.01161 0.00005 89 2S -0.12219 0.03119 0.13332 -0.05332 0.11651 90 2PX 0.23168 0.04473 -0.17631 0.20664 -0.26467 91 2PY -0.14022 0.06242 -0.05198 0.39168 -0.01641 92 2PZ -0.07532 -0.01453 0.32973 -0.00314 0.18623 93 3S 0.21775 0.12551 -0.19085 0.35538 -0.63930 94 3PX -0.29161 -0.16428 0.20171 -0.23767 0.64626 95 3PY 0.19359 0.18978 0.08120 -0.59023 -0.14622 96 3PZ 0.04989 0.13194 -0.40385 -0.10398 -0.47267 97 4XX 0.03040 0.00493 0.04424 -0.00855 0.00325 98 4YY -0.04411 -0.00456 0.01149 0.05951 0.00311 99 4ZZ 0.00281 -0.00150 -0.03424 -0.03019 -0.00984 100 4XY -0.00971 -0.00007 -0.00462 0.01483 -0.00106 101 4XZ 0.01672 0.01689 -0.00211 -0.01241 -0.00264 102 4YZ -0.01564 0.00103 -0.03406 -0.02819 0.00175 103 13 H 1S -0.00760 -0.01609 -0.21321 -0.12745 -0.08291 104 2S -0.03456 0.03110 0.09122 -0.03774 -0.05825 105 14 H 1S 0.10642 0.03703 0.09735 -0.06980 0.04947 106 2S -0.11149 0.00457 -0.06534 0.02878 0.00527 107 15 C 1S -0.01571 0.00000 -0.00333 -0.00075 0.00000 108 2S 0.12152 0.00000 -0.01248 -0.01010 0.00000 109 2PX 0.11666 0.00001 -0.12530 0.07111 0.00002 110 2PY 0.00001 -0.82417 -0.00004 -0.00001 0.00464 111 2PZ -0.36149 -0.00001 -0.02198 0.03271 0.00000 112 3S -0.21596 0.00000 0.04208 0.02947 0.00001 113 3PX -0.13844 -0.00002 0.42158 -0.24881 -0.00007 114 3PY -0.00002 1.43801 0.00007 0.00002 -0.03110 115 3PZ 0.72983 0.00001 0.08330 -0.00089 0.00003 116 4XX 0.02443 0.00000 0.01141 -0.00289 0.00000 117 4YY -0.02581 0.00000 0.00402 0.00300 0.00000 118 4ZZ -0.03532 0.00000 -0.01931 0.00188 0.00000 119 4XY 0.00000 0.05054 0.00000 0.00000 -0.00016 120 4XZ 0.00925 0.00000 0.01999 -0.01901 -0.00001 121 4YZ 0.00000 -0.04403 0.00000 0.00000 -0.00230 122 16 C 1S -0.01613 0.05055 0.00881 -0.01031 -0.00695 123 2S -0.03225 -0.13047 0.21333 -0.22173 -0.21551 124 2PX -0.40189 0.11009 -0.19758 0.03048 -0.18743 125 2PY 0.14300 0.07135 -0.12495 0.01475 0.03612 126 2PZ -0.08813 -0.09606 -0.10305 -0.02735 -0.17683 127 3S -0.01717 -0.86808 -0.19493 0.43401 0.92470 128 3PX 0.47077 0.19177 0.36380 -0.06876 0.31959 129 3PY -0.24964 0.62739 0.22458 0.04276 -0.22849 130 3PZ 0.18964 -0.20335 0.01465 0.08414 0.76385 131 4XX -0.01052 0.00208 -0.00607 0.01347 -0.00405 132 4YY -0.01632 0.00516 0.04125 -0.03088 0.00116 133 4ZZ -0.00291 0.00114 -0.00297 -0.01161 -0.01987 134 4XY 0.03045 0.01476 0.02990 0.00236 -0.00465 135 4XZ 0.01497 -0.01796 -0.02121 0.01825 0.00517 136 4YZ -0.02094 -0.01055 -0.01804 0.04233 -0.00463 137 17 C 1S -0.01613 -0.05055 0.00880 -0.01031 0.00694 138 2S -0.03224 0.13045 0.21335 -0.22184 0.21540 139 2PX -0.40189 -0.11007 -0.19760 0.03041 0.18745 140 2PY -0.14300 0.07134 0.12495 -0.01475 0.03611 141 2PZ -0.08814 0.09606 -0.10304 -0.02744 0.17682 142 3S -0.01720 0.86810 -0.19485 0.43445 -0.92449 143 3PX 0.47077 -0.19180 0.36379 -0.06864 -0.31963 144 3PY 0.24963 0.62741 -0.22451 -0.04269 -0.22848 145 3PZ 0.18963 0.20337 0.01467 0.08449 -0.76381 146 4XX -0.01052 -0.00208 -0.00607 0.01347 0.00406 147 4YY -0.01632 -0.00517 0.04126 -0.03089 -0.00117 148 4ZZ -0.00291 -0.00114 -0.00297 -0.01162 0.01987 149 4XY -0.03045 0.01477 -0.02989 -0.00236 -0.00464 150 4XZ 0.01497 0.01797 -0.02121 0.01825 -0.00516 151 4YZ 0.02094 -0.01056 0.01804 -0.04233 -0.00466 152 18 H 1S 0.04586 0.00000 0.12056 -0.07487 -0.00002 153 2S 0.05398 -0.00001 0.16413 -0.09763 -0.00002 154 19 H 1S 0.03623 0.09926 0.11298 -0.14655 0.02632 155 2S 0.10773 -0.30829 -0.20586 0.04035 0.19154 156 20 H 1S 0.03622 -0.09926 0.11297 -0.14654 -0.02639 157 2S 0.10773 0.30832 -0.20584 0.04044 -0.19151 158 21 H 1S -0.16133 0.00000 -0.02208 -0.05171 -0.00002 159 2S -0.17189 0.00000 -0.11402 0.01869 -0.00001 160 22 O 1S 0.00249 0.00897 -0.00660 0.00554 -0.00425 161 2S -0.13365 -0.07650 -0.02412 -0.03733 -0.03492 162 2PX -0.08359 -0.00697 -0.09164 0.02305 -0.00254 163 2PY -0.17457 -0.25707 -0.00101 0.05891 -0.00207 164 2PZ -0.05326 0.03669 -0.06540 -0.01214 0.01307 165 3S 0.51852 0.38332 0.18055 -0.07133 0.23105 166 3PX -0.02375 -0.26069 0.04320 -0.05419 0.14670 167 3PY 0.15368 0.05945 0.07116 -0.04864 0.04138 168 3PZ -0.10349 0.18239 -0.07749 0.06431 0.01388 169 4XX -0.02842 0.00647 -0.00674 -0.01914 0.00300 170 4YY -0.00293 0.00679 -0.01249 -0.00925 -0.01333 171 4ZZ -0.03588 -0.00755 -0.01450 -0.00303 -0.02051 172 4XY 0.01154 -0.04381 0.01205 -0.01080 0.00932 173 4XZ -0.04190 -0.04982 -0.01278 0.01221 0.00615 174 4YZ 0.00221 0.04332 -0.00640 -0.00101 0.00466 175 23 O 1S 0.00249 -0.00897 -0.00661 0.00554 0.00425 176 2S -0.13365 0.07651 -0.02411 -0.03735 0.03489 177 2PX -0.08359 0.00698 -0.09163 0.02305 0.00255 178 2PY 0.17457 -0.25708 0.00099 -0.05891 -0.00210 179 2PZ -0.05326 -0.03669 -0.06541 -0.01213 -0.01309 180 3S 0.51852 -0.38334 0.18051 -0.07122 -0.23107 181 3PX -0.02375 0.26068 0.04323 -0.05412 -0.14673 182 3PY -0.15368 0.05946 -0.07115 0.04862 0.04140 183 3PZ -0.10349 -0.18238 -0.07751 0.06431 -0.01385 184 4XX -0.02842 -0.00647 -0.00674 -0.01913 -0.00301 185 4YY -0.00293 -0.00679 -0.01249 -0.00926 0.01332 186 4ZZ -0.03588 0.00755 -0.01450 -0.00304 0.02050 187 4XY -0.01154 -0.04381 -0.01205 0.01079 0.00932 188 4XZ -0.04190 0.04982 -0.01277 0.01221 -0.00615 189 4YZ -0.00221 0.04331 0.00641 0.00101 0.00465 76 77 78 79 80 V V V V V Eigenvalues -- 0.57742 0.58339 0.60443 0.64148 0.65226 1 1 C 1S 0.00828 0.00982 0.03063 0.00590 -0.00886 2 2S -0.08021 -0.11142 -0.14448 0.17233 -0.06746 3 2PX 0.08030 0.25022 0.10247 0.27467 -0.31459 4 2PY -0.14612 -0.11029 -0.00369 0.24120 -0.06566 5 2PZ -0.00631 -0.19049 -0.06369 0.15617 0.23644 6 3S 0.20132 -0.70301 0.25194 -0.77456 0.14142 7 3PX -0.14777 -0.13689 -0.19644 -0.27286 0.48975 8 3PY 0.28487 -0.33239 -0.19461 -1.08576 0.21547 9 3PZ 0.01643 -0.45014 -0.15093 -0.44120 -0.34051 10 4XX -0.00354 0.01467 0.01781 0.01075 0.01082 11 4YY 0.01015 -0.02458 -0.03894 -0.03046 -0.01781 12 4ZZ 0.00049 -0.00897 0.03841 0.03229 -0.01261 13 4XY -0.00187 -0.00481 -0.01609 0.01710 -0.00577 14 4XZ -0.00728 0.01848 -0.04757 0.04029 0.01949 15 4YZ 0.00849 0.01546 0.01422 0.02741 -0.01703 16 2 H 1S 0.06098 -0.05082 -0.07400 -0.09360 -0.11664 17 2S 0.04995 -0.15877 -0.01201 -0.42283 0.07371 18 3 C 1S -0.01335 -0.05056 -0.03042 -0.00333 0.03094 19 2S -0.12331 -0.01404 -0.19522 0.02915 -0.13056 20 2PX 0.31953 0.10044 -0.27710 0.13456 -0.10200 21 2PY -0.14933 0.14052 -0.18690 -0.06598 -0.14902 22 2PZ 0.07960 0.01232 -0.40570 0.02159 0.00781 23 3S -0.00516 0.77154 0.37914 0.49736 0.24431 24 3PX -0.25749 0.21644 0.30117 -0.02095 0.09066 25 3PY 0.17251 -0.35274 0.16731 0.14212 0.13529 26 3PZ 0.00436 -0.88751 0.40682 -0.36197 0.06898 27 4XX 0.01131 0.02981 0.00598 0.03235 -0.02950 28 4YY -0.03085 -0.03956 -0.04445 -0.01250 0.03606 29 4ZZ -0.02259 -0.03147 -0.04512 -0.00032 0.01228 30 4XY 0.01596 -0.00214 -0.03361 -0.00455 -0.00279 31 4XZ 0.02265 0.01752 0.06158 -0.05054 -0.00263 32 4YZ -0.00238 -0.00423 0.00185 0.04030 0.01976 33 4 H 1S -0.04746 -0.14615 -0.30758 -0.05640 0.08639 34 2S -0.00714 0.28300 0.04337 0.15394 -0.00951 35 5 C 1S -0.01335 0.05056 -0.03042 -0.00333 -0.03094 36 2S -0.12330 0.01406 -0.19522 0.02916 0.13056 37 2PX 0.31953 -0.10047 -0.27710 0.13456 0.10199 38 2PY 0.14936 0.14051 0.18691 0.06597 -0.14902 39 2PZ 0.07959 -0.01233 -0.40569 0.02159 -0.00781 40 3S -0.00524 -0.77154 0.37913 0.49733 -0.24436 41 3PX -0.25752 -0.21640 0.30117 -0.02096 -0.09066 42 3PY -0.17255 -0.35274 -0.16731 -0.14211 0.13530 43 3PZ 0.00445 0.88751 0.40682 -0.36197 -0.06895 44 4XX 0.01131 -0.02981 0.00598 0.03235 0.02950 45 4YY -0.03084 0.03956 -0.04445 -0.01251 -0.03606 46 4ZZ -0.02259 0.03147 -0.04512 -0.00032 -0.01228 47 4XY -0.01596 -0.00214 0.03361 0.00455 -0.00279 48 4XZ 0.02265 -0.01752 0.06158 -0.05054 0.00263 49 4YZ 0.00238 -0.00423 -0.00185 -0.04030 0.01976 50 6 H 1S -0.04745 0.14616 -0.30758 -0.05641 -0.08638 51 2S -0.00716 -0.28300 0.04337 0.15394 0.00950 52 7 C 1S 0.00828 -0.00982 0.03063 0.00590 0.00886 53 2S -0.08020 0.11143 -0.14448 0.17234 0.06744 54 2PX 0.08029 -0.25021 0.10248 0.27470 0.31457 55 2PY 0.14612 -0.11031 0.00370 -0.24121 -0.06563 56 2PZ -0.00627 0.19050 -0.06369 0.15614 -0.23645 57 3S 0.20143 0.70298 0.25196 -0.77457 -0.14136 58 3PX -0.14777 0.13690 -0.19646 -0.27291 -0.48973 59 3PY -0.28493 -0.33235 0.19460 1.08578 0.21538 60 3PZ 0.01643 0.45012 -0.15093 -0.44115 0.34055 61 4XX -0.00354 -0.01467 0.01781 0.01075 -0.01082 62 4YY 0.01016 0.02458 -0.03894 -0.03046 0.01781 63 4ZZ 0.00049 0.00897 0.03841 0.03229 0.01260 64 4XY 0.00187 -0.00481 0.01609 -0.01710 -0.00577 65 4XZ -0.00728 -0.01848 -0.04757 0.04029 -0.01950 66 4YZ -0.00849 0.01546 -0.01423 -0.02742 -0.01703 67 8 H 1S 0.06099 0.05083 -0.07400 -0.09359 0.11665 68 2S 0.04997 0.15875 -0.01201 -0.42282 -0.07368 69 9 C 1S -0.00005 -0.00275 -0.01194 0.00233 0.03728 70 2S 0.03637 0.12851 0.05461 -0.07976 -0.24873 71 2PX -0.12179 -0.03903 -0.11903 0.21796 -0.04378 72 2PY -0.12084 -0.05564 0.14870 0.16913 0.47921 73 2PZ 0.05889 0.04783 0.08595 -0.21650 -0.01061 74 3S 0.05693 -0.53204 -0.03910 -0.02900 1.05647 75 3PX 0.14432 0.10724 0.21744 -0.52652 0.02342 76 3PY 0.25485 0.55977 -0.20128 -0.54348 -0.96167 77 3PZ -0.08373 -0.20815 -0.07998 0.60023 0.07331 78 4XX -0.01344 0.02263 0.01310 0.01328 0.00777 79 4YY 0.03289 -0.01088 -0.00052 -0.05647 0.04834 80 4ZZ -0.01162 0.00032 -0.01133 0.02612 -0.02997 81 4XY 0.01099 0.01286 -0.02700 -0.05371 -0.01240 82 4XZ -0.01650 0.01638 0.00453 0.02881 -0.02615 83 4YZ -0.01250 -0.00763 0.01785 0.03210 0.00871 84 10 H 1S -0.00667 -0.05041 -0.14248 0.07562 0.02157 85 2S -0.03237 -0.16456 0.03890 0.30278 0.15558 86 11 H 1S -0.04005 0.03044 -0.07825 0.09931 0.10778 87 2S 0.01228 -0.16749 -0.05692 0.19327 0.08483 88 12 C 1S -0.00004 0.00275 -0.01194 0.00233 -0.03728 89 2S 0.03635 -0.12852 0.05461 -0.07973 0.24874 90 2PX -0.12177 0.03904 -0.11902 0.21796 0.04376 91 2PY 0.12083 -0.05567 -0.14870 -0.16909 0.47923 92 2PZ 0.05888 -0.04784 0.08595 -0.21650 0.01063 93 3S 0.05702 0.53202 -0.03910 -0.02910 -1.05647 94 3PX 0.14427 -0.10725 0.21743 -0.52651 -0.02337 95 3PY -0.25480 0.55983 0.20129 0.54339 -0.96170 96 3PZ -0.08369 0.20817 -0.07997 0.60023 -0.07336 97 4XX -0.01344 -0.02263 0.01310 0.01328 -0.00777 98 4YY 0.03289 0.01087 -0.00052 -0.05647 -0.04833 99 4ZZ -0.01162 -0.00032 -0.01133 0.02612 0.02997 100 4XY -0.01099 0.01286 0.02700 0.05371 -0.01240 101 4XZ -0.01650 -0.01638 0.00453 0.02882 0.02615 102 4YZ 0.01250 -0.00763 -0.01785 -0.03210 0.00871 103 13 H 1S -0.00666 0.05041 -0.14247 0.07562 -0.02157 104 2S -0.03236 0.16457 0.03890 0.30278 -0.15561 105 14 H 1S -0.04006 -0.03043 -0.07825 0.09930 -0.10778 106 2S 0.01230 0.16748 -0.05692 0.19325 -0.08485 107 15 C 1S -0.01250 0.00000 -0.01153 -0.01155 0.00000 108 2S 0.04230 0.00000 0.04496 0.01702 0.00000 109 2PX 0.01593 0.00000 0.04407 0.01700 0.00000 110 2PY -0.00001 -0.21118 0.00000 0.00000 0.09588 111 2PZ -0.36571 0.00002 -0.04331 0.00076 0.00000 112 3S 0.03331 -0.00001 0.05053 0.02893 0.00000 113 3PX -0.27553 0.00002 -0.03827 -0.01026 0.00000 114 3PY 0.00001 0.45156 0.00000 -0.00001 -0.13078 115 3PZ 1.29113 -0.00006 0.15859 0.20093 -0.00001 116 4XX 0.04969 0.00000 -0.01284 -0.00078 0.00000 117 4YY -0.02526 0.00000 0.01310 0.03345 0.00000 118 4ZZ -0.05578 0.00000 -0.00670 -0.03671 0.00000 119 4XY 0.00000 -0.01619 0.00000 0.00000 -0.02520 120 4XZ -0.03193 0.00000 -0.01735 -0.01471 0.00000 121 4YZ 0.00000 0.00056 0.00000 0.00000 0.00611 122 16 C 1S -0.00501 0.01886 -0.01928 -0.00342 0.01564 123 2S -0.20367 0.11076 -0.04267 -0.03398 0.09970 124 2PX 0.23554 -0.39762 -0.01103 -0.03397 -0.21215 125 2PY 0.12588 0.31705 0.14607 -0.16767 0.17675 126 2PZ -0.07559 0.15501 0.08169 0.01557 0.12783 127 3S 0.02647 -0.30778 -0.05199 0.41040 -0.25426 128 3PX -0.43785 1.06045 0.00781 0.04954 0.67333 129 3PY -0.33617 -0.37626 -0.28517 0.48427 -0.49012 130 3PZ 0.07684 -0.17491 -0.05245 -0.15651 -0.40872 131 4XX -0.01891 -0.03344 -0.00953 0.01647 -0.03309 132 4YY -0.03847 0.05533 -0.02141 0.02423 0.03366 133 4ZZ 0.03294 -0.01927 -0.01438 -0.03799 0.00108 134 4XY -0.04566 0.00261 -0.00040 -0.00159 0.00179 135 4XZ 0.01876 0.00194 0.00086 0.00604 0.00505 136 4YZ -0.00049 -0.01095 0.02296 0.05286 -0.00686 137 17 C 1S -0.00501 -0.01886 -0.01928 -0.00342 -0.01563 138 2S -0.20370 -0.11073 -0.04267 -0.03399 -0.09970 139 2PX 0.23557 0.39758 -0.01103 -0.03396 0.21215 140 2PY -0.12584 0.31708 -0.14607 0.16767 0.17675 141 2PZ -0.07561 -0.15499 0.08169 0.01556 -0.12783 142 3S 0.02656 0.30776 -0.05200 0.41040 0.25423 143 3PX -0.43794 -1.06038 0.00782 0.04952 -0.67332 144 3PY 0.33613 -0.37631 0.28514 -0.48430 -0.49010 145 3PZ 0.07689 0.17490 -0.05245 -0.15648 0.40873 146 4XX -0.01891 0.03344 -0.00953 0.01647 0.03309 147 4YY -0.03848 -0.05533 -0.02141 0.02424 -0.03366 148 4ZZ 0.03294 0.01927 -0.01439 -0.03799 -0.00108 149 4XY 0.04567 0.00260 0.00040 0.00159 0.00179 150 4XZ 0.01876 -0.00194 0.00086 0.00604 -0.00505 151 4YZ 0.00048 -0.01095 -0.02296 -0.05286 -0.00686 152 18 H 1S -0.01664 0.00000 -0.07620 -0.06290 0.00000 153 2S 0.00492 0.00000 0.06598 0.07341 0.00000 154 19 H 1S -0.05553 0.14329 -0.13384 -0.26184 0.13253 155 2S 0.24012 -0.01128 0.14452 -0.24890 -0.01284 156 20 H 1S -0.05555 -0.14328 -0.13384 -0.26184 -0.13251 157 2S 0.24015 0.01126 0.14452 -0.24891 0.01285 158 21 H 1S -0.40205 0.00002 -0.09169 -0.21875 0.00001 159 2S -0.55107 0.00003 -0.05837 -0.05170 0.00000 160 22 O 1S -0.00123 0.00386 0.00515 0.00494 0.00861 161 2S -0.08920 -0.08043 -0.05337 -0.11885 0.04433 162 2PX -0.01815 0.04948 -0.02233 -0.04580 0.11197 163 2PY -0.00505 0.07577 -0.00749 0.13885 0.10008 164 2PZ -0.17053 -0.08577 -0.00029 -0.05148 0.06794 165 3S 0.25436 -0.22243 0.10606 0.12905 -0.58789 166 3PX -0.04904 -0.14614 0.03012 -0.02247 -0.20596 167 3PY 0.05157 -0.03994 -0.05576 0.01726 -0.08380 168 3PZ 0.01843 0.21022 -0.00441 0.05300 0.04325 169 4XX -0.03906 -0.06582 0.00074 -0.03648 -0.02550 170 4YY -0.01151 -0.01173 -0.01600 -0.04069 0.02554 171 4ZZ -0.02461 -0.02207 -0.01627 -0.02940 0.01946 172 4XY -0.01317 -0.03514 -0.00558 -0.01752 -0.00517 173 4XZ 0.02017 0.05745 -0.01479 -0.00039 0.03013 174 4YZ 0.02623 0.02755 -0.00190 0.00664 0.00985 175 23 O 1S -0.00123 -0.00386 0.00515 0.00494 -0.00861 176 2S -0.08919 0.08044 -0.05337 -0.11886 -0.04432 177 2PX -0.01815 -0.04948 -0.02233 -0.04580 -0.11197 178 2PY 0.00506 0.07577 0.00750 -0.13885 0.10009 179 2PZ -0.17051 0.08579 -0.00029 -0.05149 -0.06794 180 3S 0.25439 0.22241 0.10606 0.12909 0.58788 181 3PX -0.04902 0.14615 0.03013 -0.02246 0.20597 182 3PY -0.05157 -0.03993 0.05576 -0.01727 -0.08380 183 3PZ 0.01841 -0.21023 -0.00441 0.05300 -0.04326 184 4XX -0.03905 0.06583 0.00074 -0.03648 0.02551 185 4YY -0.01150 0.01173 -0.01600 -0.04069 -0.02553 186 4ZZ -0.02461 0.02207 -0.01627 -0.02940 -0.01946 187 4XY 0.01317 -0.03514 0.00558 0.01752 -0.00517 188 4XZ 0.02017 -0.05745 -0.01479 -0.00039 -0.03013 189 4YZ -0.02623 0.02756 0.00190 -0.00664 0.00985 81 82 83 84 85 V V V V V Eigenvalues -- 0.65947 0.68822 0.70220 0.72661 0.74490 1 1 C 1S 0.02400 0.01020 0.01283 0.00825 0.00399 2 2S -0.21594 -0.01271 -0.15060 -0.17307 -0.07470 3 2PX -0.08430 -0.00029 -0.06675 -0.58938 -0.27576 4 2PY -0.17565 0.01306 -0.23178 0.08300 0.13599 5 2PZ -0.20799 0.05988 -0.01383 0.05901 -0.22676 6 3S 0.94921 0.32825 0.33836 0.47682 -0.21000 7 3PX 0.18141 -0.07907 0.55871 1.32590 0.55991 8 3PY 0.63485 0.05421 0.48398 -0.30665 -0.41661 9 3PZ -0.05258 -0.42222 0.15756 -0.51553 -0.02562 10 4XX -0.00013 -0.00201 -0.01485 0.02121 -0.01911 11 4YY 0.03201 0.00558 0.02520 -0.04983 0.01514 12 4ZZ -0.01359 0.00286 -0.00640 0.01241 -0.01160 13 4XY 0.01095 -0.02182 -0.01516 0.00441 -0.02595 14 4XZ -0.05935 -0.02623 0.00311 -0.00532 0.01220 15 4YZ -0.01186 0.02135 -0.00198 -0.01395 0.01001 16 2 H 1S 0.09454 0.12886 0.06124 -0.10118 0.14196 17 2S 0.06773 -0.01377 0.14054 -0.04837 -0.17936 18 3 C 1S -0.04792 0.01719 0.00211 0.00040 0.00886 19 2S 0.12624 0.06671 -0.05073 0.08161 0.02101 20 2PX -0.13514 -0.42317 -0.01459 0.13954 0.29255 21 2PY 0.19566 -0.08422 -0.03349 0.00044 -0.18713 22 2PZ -0.18967 -0.34873 -0.12015 0.07286 0.04972 23 3S -0.50342 -0.34812 -0.03257 0.34894 0.17316 24 3PX 0.29674 0.68404 -0.11870 -0.28139 -0.51429 25 3PY -0.44216 -0.31229 -0.07570 -0.07529 -0.01023 26 3PZ 0.28097 0.74981 0.29526 -0.35440 -0.54337 27 4XX 0.01645 -0.01181 0.00416 0.00199 -0.00638 28 4YY -0.04246 0.01024 -0.00549 0.01339 0.02420 29 4ZZ -0.01834 0.01508 0.00470 0.00431 0.00587 30 4XY 0.00516 0.00651 -0.00815 -0.00168 0.00701 31 4XZ 0.05781 0.00049 0.02504 -0.01222 -0.00590 32 4YZ -0.00051 -0.00244 -0.04823 0.04319 -0.01860 33 4 H 1S -0.19283 0.06070 0.03742 -0.02390 0.10145 34 2S 0.10329 -0.21472 -0.22896 0.13299 0.00963 35 5 C 1S 0.04792 -0.01719 0.00211 0.00040 -0.00886 36 2S -0.12625 -0.06670 -0.05073 0.08161 -0.02100 37 2PX 0.13514 0.42317 -0.01456 0.13954 -0.29255 38 2PY 0.19566 -0.08422 0.03350 -0.00044 -0.18712 39 2PZ 0.18968 0.34873 -0.12013 0.07286 -0.04972 40 3S 0.50340 0.34813 -0.03255 0.34893 -0.17322 41 3PX -0.29675 -0.68404 -0.11873 -0.28139 0.51428 42 3PY -0.44216 -0.31229 0.07569 0.07529 -0.01026 43 3PZ -0.28097 -0.74983 0.29521 -0.35438 0.54339 44 4XX -0.01645 0.01181 0.00416 0.00199 0.00638 45 4YY 0.04246 -0.01024 -0.00549 0.01339 -0.02420 46 4ZZ 0.01834 -0.01508 0.00470 0.00431 -0.00587 47 4XY 0.00516 0.00651 0.00815 0.00168 0.00701 48 4XZ -0.05781 -0.00050 0.02504 -0.01222 0.00590 49 4YZ -0.00051 -0.00244 0.04823 -0.04319 -0.01860 50 6 H 1S 0.19282 -0.06071 0.03742 -0.02391 -0.10146 51 2S -0.10329 0.21473 -0.22895 0.13299 -0.00964 52 7 C 1S -0.02400 -0.01020 0.01283 0.00825 -0.00399 53 2S 0.21595 0.01273 -0.15059 -0.17306 0.07471 54 2PX 0.08429 0.00029 -0.06676 -0.58938 0.27576 55 2PY -0.17565 0.01305 0.23178 -0.08300 0.13598 56 2PZ 0.20797 -0.05988 -0.01384 0.05902 0.22672 57 3S -0.94921 -0.32828 0.33832 0.47683 0.20998 58 3PX -0.18142 0.07905 0.55874 1.32590 -0.55994 59 3PY 0.63483 0.05424 -0.48397 0.30664 -0.41663 60 3PZ 0.05262 0.42222 0.15757 -0.51553 0.02571 61 4XX 0.00013 0.00202 -0.01485 0.02121 0.01911 62 4YY -0.03201 -0.00558 0.02520 -0.04983 -0.01514 63 4ZZ 0.01359 -0.00286 -0.00641 0.01241 0.01161 64 4XY 0.01095 -0.02182 0.01516 -0.00441 -0.02595 65 4XZ 0.05935 0.02623 0.00311 -0.00532 -0.01220 66 4YZ -0.01186 0.02135 0.00198 0.01395 0.01001 67 8 H 1S -0.09455 -0.12887 0.06123 -0.10118 -0.14195 68 2S -0.06772 0.01376 0.14054 -0.04836 0.17936 69 9 C 1S 0.01882 -0.01041 0.00186 -0.02449 -0.00057 70 2S -0.30516 0.11412 -0.05936 0.09943 0.01192 71 2PX 0.32404 -0.02066 0.16811 -0.09211 -0.15481 72 2PY 0.22222 -0.36837 0.08638 0.30756 -0.06303 73 2PZ -0.23382 -0.01308 0.22222 0.10681 0.05416 74 3S 1.04988 -0.44165 -0.33520 -0.94813 -0.02316 75 3PX -1.12439 0.10555 -0.27927 0.30481 0.56353 76 3PY -0.74546 1.11299 -0.20276 -0.71202 0.54385 77 3PZ 0.84658 -0.13637 -0.55212 -0.31714 -0.28079 78 4XX -0.01826 0.02767 0.02106 -0.03597 0.01824 79 4YY 0.01638 -0.03550 -0.02760 -0.01591 -0.00882 80 4ZZ -0.00353 0.00769 -0.02027 0.01856 -0.01280 81 4XY -0.00294 0.00328 0.06720 -0.01659 -0.00227 82 4XZ 0.01609 -0.01568 0.03800 0.04073 -0.01621 83 4YZ 0.00436 0.00231 0.03283 -0.03013 0.00461 84 10 H 1S 0.11347 -0.09440 -0.09643 0.00731 -0.15120 85 2S 0.29995 -0.23435 -0.06156 -0.07228 -0.18960 86 11 H 1S 0.13484 -0.07026 0.29526 -0.21749 -0.00729 87 2S 0.30558 -0.21117 0.00998 0.11403 -0.27814 88 12 C 1S -0.01882 0.01041 0.00186 -0.02449 0.00057 89 2S 0.30517 -0.11411 -0.05936 0.09943 -0.01192 90 2PX -0.32405 0.02066 0.16810 -0.09209 0.15482 91 2PY 0.22222 -0.36837 -0.08639 -0.30756 -0.06301 92 2PZ 0.23382 0.01306 0.22222 0.10680 -0.05416 93 3S -1.04986 0.44166 -0.33519 -0.94812 0.02320 94 3PX 1.12441 -0.10556 -0.27925 0.30477 -0.56358 95 3PY -0.74546 1.11298 0.20280 0.71203 0.54381 96 3PZ -0.84659 0.13641 -0.55213 -0.31712 0.28080 97 4XX 0.01826 -0.02768 0.02106 -0.03597 -0.01823 98 4YY -0.01638 0.03550 -0.02760 -0.01591 0.00882 99 4ZZ 0.00353 -0.00769 -0.02027 0.01856 0.01280 100 4XY -0.00293 0.00328 -0.06720 0.01659 -0.00227 101 4XZ -0.01609 0.01568 0.03800 0.04073 0.01621 102 4YZ 0.00436 0.00231 -0.03283 0.03013 0.00461 103 13 H 1S -0.11347 0.09440 -0.09643 0.00731 0.15120 104 2S -0.29995 0.23435 -0.06156 -0.07227 0.18960 105 14 H 1S -0.13484 0.07025 0.29526 -0.21749 0.00730 106 2S -0.30558 0.21117 0.00998 0.11404 0.27815 107 15 C 1S 0.00000 0.00000 -0.00804 -0.00980 0.00000 108 2S 0.00000 0.00000 -0.17579 0.05900 0.00000 109 2PX 0.00000 0.00000 0.03547 0.02055 0.00000 110 2PY -0.02562 0.15670 0.00000 0.00000 -0.04684 111 2PZ 0.00000 0.00000 0.13600 0.09844 0.00000 112 3S 0.00000 0.00000 0.39055 -0.09043 0.00000 113 3PX 0.00000 0.00001 -0.34297 -0.07452 0.00000 114 3PY -0.00624 -0.33060 -0.00001 0.00000 0.17254 115 3PZ 0.00001 0.00001 -0.20083 -0.02314 0.00000 116 4XX 0.00000 0.00000 -0.00916 0.02994 0.00000 117 4YY 0.00000 0.00000 0.00406 0.01141 0.00000 118 4ZZ 0.00000 0.00000 -0.01043 -0.04308 0.00000 119 4XY 0.00625 -0.01327 0.00000 0.00000 -0.01782 120 4XZ 0.00000 0.00000 -0.04743 -0.00206 0.00000 121 4YZ 0.00033 0.01483 0.00000 0.00000 -0.00851 122 16 C 1S -0.00393 0.00900 0.00050 -0.01500 0.00034 123 2S 0.11121 0.00388 -0.28694 -0.17688 0.35659 124 2PX -0.14397 -0.22367 0.07411 0.07242 -0.31187 125 2PY -0.22105 -0.03601 -0.16662 -0.03666 -0.40501 126 2PZ -0.08111 -0.01072 -0.25387 0.15390 -0.18308 127 3S -0.89972 -0.32592 0.83679 0.70633 -2.01412 128 3PX 0.39298 0.74859 -0.34188 -0.03080 0.97964 129 3PY 1.01540 0.13629 0.47561 0.30218 1.27365 130 3PZ -0.22795 -0.23807 0.52228 -0.06648 -0.13415 131 4XX 0.03942 -0.02215 0.04069 0.00747 0.02621 132 4YY -0.04291 -0.00875 -0.00941 -0.01590 -0.05908 133 4ZZ 0.00581 0.01292 -0.04714 -0.01617 0.01607 134 4XY 0.00667 0.00320 -0.03758 -0.01207 0.01486 135 4XZ 0.01701 0.01972 -0.00767 0.00608 -0.00703 136 4YZ 0.00846 -0.00546 -0.00227 0.00772 -0.00128 137 17 C 1S 0.00393 -0.00900 0.00050 -0.01500 -0.00034 138 2S -0.11121 -0.00387 -0.28694 -0.17689 -0.35658 139 2PX 0.14398 0.22367 0.07412 0.07243 0.31187 140 2PY -0.22106 -0.03601 0.16662 0.03665 -0.40500 141 2PZ 0.08111 0.01073 -0.25388 0.15391 0.18308 142 3S 0.89971 0.32590 0.83681 0.70633 2.01413 143 3PX -0.39299 -0.74857 -0.34191 -0.03080 -0.97963 144 3PY 1.01540 0.13630 -0.47559 -0.30221 1.27363 145 3PZ 0.22796 0.23804 0.52229 -0.06652 0.13416 146 4XX -0.03942 0.02214 0.04069 0.00747 -0.02622 147 4YY 0.04291 0.00876 -0.00940 -0.01591 0.05908 148 4ZZ -0.00581 -0.01292 -0.04714 -0.01617 -0.01607 149 4XY 0.00667 0.00320 0.03758 0.01207 0.01486 150 4XZ -0.01701 -0.01972 -0.00767 0.00608 0.00703 151 4YZ 0.00847 -0.00546 0.00227 -0.00772 -0.00128 152 18 H 1S 0.00000 0.00000 -0.23680 -0.00120 -0.00001 153 2S 0.00000 0.00000 -0.23367 -0.07888 0.00001 154 19 H 1S -0.14052 0.10096 0.01243 -0.08955 -0.01470 155 2S -0.38814 -0.17521 -0.08846 -0.20397 -0.29064 156 20 H 1S 0.14052 -0.10096 0.01243 -0.08955 0.01471 157 2S 0.38815 0.17521 -0.08844 -0.20399 0.29063 158 21 H 1S 0.00000 0.00000 -0.12331 -0.21942 0.00000 159 2S 0.00000 -0.00001 0.10964 0.14268 0.00000 160 22 O 1S -0.00283 0.00804 0.01357 0.00480 0.00539 161 2S 0.07382 0.11222 -0.04408 0.00410 0.05526 162 2PX 0.02415 0.14141 0.19707 0.06816 0.06880 163 2PY -0.03385 0.08519 0.15271 0.00112 -0.00221 164 2PZ -0.02822 0.14829 0.09274 0.02190 0.02085 165 3S -0.21129 -0.64496 -0.49824 -0.15837 -0.46551 166 3PX -0.01339 -0.16326 -0.30109 -0.13368 -0.18190 167 3PY -0.06068 -0.12984 -0.18755 0.01657 -0.11591 168 3PZ 0.02651 -0.03779 0.03219 0.06066 0.12427 169 4XX 0.03077 0.01850 -0.06103 -0.01371 0.01535 170 4YY 0.00654 0.03778 -0.00685 0.00305 -0.00726 171 4ZZ 0.01126 0.02579 0.00997 0.01752 0.03412 172 4XY -0.00704 0.00034 -0.01212 0.00896 -0.02104 173 4XZ 0.00125 0.00498 0.03457 -0.00430 0.02193 174 4YZ 0.01541 0.00613 0.00542 0.01984 0.03989 175 23 O 1S 0.00283 -0.00804 0.01357 0.00480 -0.00539 176 2S -0.07382 -0.11222 -0.04409 0.00411 -0.05526 177 2PX -0.02415 -0.14142 0.19707 0.06816 -0.06879 178 2PY -0.03384 0.08520 -0.15270 -0.00112 -0.00221 179 2PZ 0.02822 -0.14829 0.09273 0.02190 -0.02085 180 3S 0.21129 0.64499 -0.49822 -0.15837 0.46551 181 3PX 0.01339 0.16327 -0.30109 -0.13368 0.18189 182 3PY -0.06068 -0.12985 0.18754 -0.01657 -0.11590 183 3PZ -0.02651 0.03778 0.03220 0.06066 -0.12428 184 4XX -0.03077 -0.01850 -0.06103 -0.01371 -0.01535 185 4YY -0.00654 -0.03778 -0.00685 0.00305 0.00725 186 4ZZ -0.01126 -0.02579 0.00997 0.01752 -0.03412 187 4XY -0.00704 0.00034 0.01212 -0.00896 -0.02104 188 4XZ -0.00125 -0.00498 0.03457 -0.00430 -0.02193 189 4YZ 0.01541 0.00613 -0.00542 -0.01984 0.03989 86 87 88 89 90 V V V V V Eigenvalues -- 0.77438 0.77589 0.80106 0.81625 0.83722 1 1 C 1S 0.01088 -0.00134 -0.01672 -0.00065 0.00626 2 2S 0.09238 -0.08380 0.12666 0.01037 -0.10622 3 2PX 0.02850 -0.08305 0.32173 -0.02369 0.06017 4 2PY 0.22335 -0.17894 0.07891 -0.12092 -0.25072 5 2PZ -0.47267 -0.36158 0.18667 0.04966 -0.05383 6 3S 0.06502 0.69013 -0.48177 -0.06282 0.13470 7 3PX -0.30032 0.06273 -1.31878 -0.10455 -0.23457 8 3PY -0.46301 0.78005 -0.00435 0.28963 0.44236 9 3PZ 1.01900 1.07795 -0.05811 0.12399 0.46887 10 4XX -0.01679 -0.01435 -0.03168 0.00064 0.00508 11 4YY 0.00617 0.00636 0.03082 0.00932 0.00679 12 4ZZ 0.02841 0.02286 -0.01148 -0.00719 -0.00231 13 4XY -0.00317 0.00161 -0.01623 0.00782 0.00085 14 4XZ -0.02536 0.00064 0.02042 -0.00393 0.00050 15 4YZ 0.03539 0.03402 0.00245 0.00091 -0.00496 16 2 H 1S 0.12349 0.01992 0.00252 -0.02880 -0.05674 17 2S -0.25513 0.34031 -0.11414 0.16158 0.22969 18 3 C 1S -0.02443 -0.00734 0.01745 0.00498 -0.00806 19 2S 0.25976 0.15454 -0.02626 -0.09588 0.09690 20 2PX 0.16747 0.05072 -0.07200 0.04898 -0.01109 21 2PY -0.22478 -0.08933 0.22534 -0.00278 -0.16428 22 2PZ -0.06784 -0.17914 -0.02993 0.06303 0.17707 23 3S -0.92525 -1.04301 -0.72193 -0.09238 -0.74987 24 3PX -0.23609 -0.31767 0.24927 -0.04894 0.00993 25 3PY 0.62333 0.29752 -0.76183 0.06153 0.36632 26 3PZ 0.09790 0.58572 0.72051 0.00216 -0.09696 27 4XX 0.02886 0.02151 0.00577 0.00487 0.03053 28 4YY -0.00482 0.00629 -0.03662 -0.01364 0.00252 29 4ZZ -0.01557 -0.03187 0.02466 -0.00333 -0.01757 30 4XY 0.02313 0.02834 -0.00235 0.01454 0.01638 31 4XZ 0.00728 -0.00818 -0.01955 -0.00604 0.00760 32 4YZ -0.01090 -0.07139 -0.00011 -0.00713 -0.01159 33 4 H 1S -0.12630 0.09876 0.01173 0.07977 -0.05166 34 2S 0.21762 -0.27709 -0.47049 -0.04740 0.24593 35 5 C 1S -0.02443 -0.00734 -0.01745 0.00498 -0.00807 36 2S 0.25976 0.15454 0.02626 -0.09588 0.09703 37 2PX 0.16748 0.05073 0.07199 0.04898 -0.01117 38 2PY 0.22479 0.08934 0.22534 0.00278 0.16416 39 2PZ -0.06784 -0.17915 0.02993 0.06303 0.17712 40 3S -0.92527 -1.04301 0.72192 -0.09239 -0.75037 41 3PX -0.23611 -0.31769 -0.24926 -0.04895 0.01012 42 3PY -0.62333 -0.29754 -0.76183 -0.06155 -0.36633 43 3PZ 0.09790 0.58573 -0.72052 0.00216 -0.09701 44 4XX 0.02886 0.02151 -0.00577 0.00487 0.03054 45 4YY -0.00482 0.00629 0.03662 -0.01364 0.00250 46 4ZZ -0.01557 -0.03187 -0.02466 -0.00333 -0.01756 47 4XY -0.02313 -0.02833 -0.00235 -0.01454 -0.01638 48 4XZ 0.00728 -0.00818 0.01955 -0.00604 0.00759 49 4YZ 0.01090 0.07139 -0.00011 0.00714 0.01159 50 6 H 1S -0.12630 0.09877 -0.01174 0.07977 -0.05170 51 2S 0.21760 -0.27709 0.47049 -0.04740 0.24605 52 7 C 1S 0.01088 -0.00134 0.01672 -0.00065 0.00625 53 2S 0.09237 -0.08380 -0.12665 0.01037 -0.10620 54 2PX 0.02849 -0.08306 -0.32173 -0.02370 0.06029 55 2PY -0.22335 0.17895 0.07891 0.12091 0.25065 56 2PZ -0.47268 -0.36158 -0.18668 0.04965 -0.05384 57 3S 0.06506 0.69016 0.48175 -0.06281 0.13440 58 3PX -0.30029 0.06279 1.31878 -0.10455 -0.23516 59 3PY 0.46299 -0.78008 -0.00434 -0.28962 -0.44228 60 3PZ 1.01900 1.07794 0.05812 0.12402 0.46935 61 4XX -0.01679 -0.01435 0.03168 0.00064 0.00506 62 4YY 0.00617 0.00636 -0.03082 0.00932 0.00682 63 4ZZ 0.02841 0.02286 0.01148 -0.00719 -0.00232 64 4XY 0.00317 -0.00161 -0.01623 -0.00782 -0.00085 65 4XZ -0.02536 0.00064 -0.02042 -0.00393 0.00052 66 4YZ -0.03539 -0.03402 0.00245 -0.00091 0.00496 67 8 H 1S 0.12350 0.01992 -0.00252 -0.02880 -0.05671 68 2S -0.25513 0.34032 0.11414 0.16156 0.22956 69 9 C 1S 0.01172 0.00946 0.00097 -0.00945 -0.00571 70 2S 0.12268 -0.00060 -0.00291 -0.09012 -0.16363 71 2PX 0.11672 0.03558 -0.05219 -0.14411 -0.13871 72 2PY -0.07518 -0.10668 0.24759 -0.03190 -0.04891 73 2PZ -0.01787 0.06482 0.38558 -0.05139 -0.04845 74 3S 0.16396 0.15724 0.06984 0.44572 0.68324 75 3PX -0.52408 -0.12132 0.43154 0.35610 0.32750 76 3PY 0.05992 0.28282 -1.12800 0.28612 0.39079 77 3PZ 0.18234 -0.27393 -1.28864 0.04937 -0.03443 78 4XX 0.00892 -0.00261 -0.05174 -0.01195 -0.00904 79 4YY 0.01115 0.00946 0.02224 0.01220 0.00543 80 4ZZ 0.02030 0.00251 0.02573 -0.01603 -0.01826 81 4XY -0.03920 0.02410 -0.00043 0.00085 0.02329 82 4XZ -0.01473 0.00077 0.00196 -0.02257 -0.02914 83 4YZ 0.02345 0.00568 -0.01028 -0.02476 -0.02089 84 10 H 1S 0.11198 0.06565 0.19466 -0.06245 -0.06545 85 2S 0.13524 -0.17695 -0.55893 -0.11396 -0.20606 86 11 H 1S 0.04106 0.10057 -0.19404 -0.16073 -0.10022 87 2S 0.26947 -0.00777 0.37483 -0.21393 -0.28223 88 12 C 1S 0.01172 0.00946 -0.00097 -0.00945 -0.00572 89 2S 0.12268 -0.00060 0.00291 -0.09011 -0.16352 90 2PX 0.11672 0.03558 0.05219 -0.14412 -0.13894 91 2PY 0.07519 0.10669 0.24759 0.03189 0.04875 92 2PZ -0.01787 0.06482 -0.38558 -0.05139 -0.04865 93 3S 0.16399 0.15726 -0.06984 0.44571 0.68299 94 3PX -0.52408 -0.12133 -0.43152 0.35614 0.32837 95 3PY -0.05996 -0.28287 -1.12802 -0.28610 -0.38998 96 3PZ 0.18235 -0.27391 1.28863 0.04938 -0.03413 97 4XX 0.00892 -0.00261 0.05174 -0.01195 -0.00904 98 4YY 0.01115 0.00946 -0.02224 0.01220 0.00545 99 4ZZ 0.02030 0.00251 -0.02572 -0.01603 -0.01826 100 4XY 0.03920 -0.02410 -0.00043 -0.00085 -0.02330 101 4XZ -0.01473 0.00077 -0.00196 -0.02257 -0.02914 102 4YZ -0.02345 -0.00568 -0.01028 0.02476 0.02088 103 13 H 1S 0.11198 0.06565 -0.19466 -0.06246 -0.06554 104 2S 0.13523 -0.17695 0.55893 -0.11395 -0.20560 105 14 H 1S 0.04106 0.10058 0.19403 -0.16073 -0.10021 106 2S 0.26947 -0.00778 -0.37482 -0.21395 -0.28255 107 15 C 1S -0.03704 0.03278 0.00000 -0.04439 -0.01012 108 2S 0.08959 0.36769 0.00000 0.18672 0.25907 109 2PX 0.10240 -0.13132 0.00000 -0.40372 0.46619 110 2PY 0.00000 0.00000 -0.00183 0.00000 -0.00002 111 2PZ 0.28251 -0.29090 0.00001 -0.24122 0.61856 112 3S -0.09583 -0.79150 0.00000 -0.18268 -0.41833 113 3PX -0.51325 0.79452 -0.00001 0.87833 -0.94496 114 3PY 0.00000 -0.00001 -0.06146 0.00000 0.00004 115 3PZ -0.51579 0.54612 -0.00001 0.23012 -1.56835 116 4XX -0.04808 0.01623 0.00000 -0.17688 0.04113 117 4YY -0.00663 0.08771 0.00000 0.08525 0.07739 118 4ZZ 0.00398 -0.00015 0.00000 0.07111 -0.08777 119 4XY 0.00000 0.00000 -0.00576 0.00000 0.00000 120 4XZ -0.02924 0.04690 0.00000 -0.00927 0.03471 121 4YZ 0.00000 0.00000 0.01288 0.00000 0.00000 122 16 C 1S 0.00513 -0.01303 -0.00826 0.01230 0.00466 123 2S 0.07197 0.12227 0.06696 0.16281 0.19023 124 2PX 0.08027 -0.00532 -0.14340 -0.25811 -0.23828 125 2PY -0.02478 -0.17933 -0.44411 -0.03607 -0.01156 126 2PZ 0.16060 0.23356 0.09863 0.02030 -0.10037 127 3S 0.03399 0.43207 -0.92789 -0.27475 -0.47258 128 3PX 0.07609 0.06007 0.57658 0.42565 0.36365 129 3PY 0.01316 0.66703 1.69097 0.04606 -0.05663 130 3PZ -0.12039 -0.35683 -0.04361 -0.16222 0.05970 131 4XX -0.01772 -0.03217 0.01427 -0.00989 0.00423 132 4YY 0.01137 0.04312 -0.07161 0.01538 0.02224 133 4ZZ 0.02127 -0.02046 0.02401 0.02572 -0.01015 134 4XY 0.01159 -0.06280 0.00621 -0.03563 -0.03154 135 4XZ -0.04542 0.03652 -0.01436 -0.02791 0.02191 136 4YZ -0.04008 0.02973 -0.01861 0.03861 0.04568 137 17 C 1S 0.00513 -0.01303 0.00826 0.01230 0.00465 138 2S 0.07200 0.12228 -0.06696 0.16282 0.19035 139 2PX 0.08025 -0.00533 0.14341 -0.25811 -0.23826 140 2PY 0.02481 0.17934 -0.44411 0.03606 0.01147 141 2PZ 0.16059 0.23358 -0.09864 0.02029 -0.10066 142 3S 0.03382 0.43198 0.92790 -0.27475 -0.47235 143 3PX 0.07615 0.06012 -0.57659 0.42565 0.36339 144 3PY -0.01328 -0.66710 1.69098 -0.04602 0.05733 145 3PZ -0.12041 -0.35692 0.04365 -0.16219 0.06079 146 4XX -0.01772 -0.03217 -0.01427 -0.00989 0.00424 147 4YY 0.01137 0.04312 0.07161 0.01539 0.02226 148 4ZZ 0.02127 -0.02046 -0.02401 0.02572 -0.01015 149 4XY -0.01159 0.06279 0.00621 0.03563 0.03154 150 4XZ -0.04543 0.03652 0.01436 -0.02791 0.02191 151 4YZ 0.04008 -0.02973 -0.01861 -0.03861 -0.04569 152 18 H 1S -0.36674 0.26419 0.00000 -0.82230 0.20556 153 2S -0.11986 0.65240 -0.00001 1.32521 -0.97107 154 19 H 1S 0.25036 -0.25370 0.16918 -0.06680 -0.13938 155 2S -0.22889 -0.17492 -0.64241 0.03282 0.35819 156 20 H 1S 0.25036 -0.25370 -0.16918 -0.06680 -0.13943 157 2S -0.22893 -0.17497 0.64242 0.03285 0.35901 158 21 H 1S -0.18387 0.16750 0.00000 0.12878 -0.42553 159 2S 0.36833 -0.25405 0.00001 -0.42715 1.57426 160 22 O 1S -0.00194 0.00518 -0.00411 0.00605 0.00175 161 2S -0.07989 0.16122 -0.00738 -0.16453 -0.03583 162 2PX 0.13072 -0.11890 -0.01500 0.15487 -0.04787 163 2PY -0.08051 0.13587 0.02932 0.11735 0.08019 164 2PZ -0.03100 0.07558 0.00030 -0.04276 -0.06291 165 3S 0.22270 -0.26529 0.00317 0.32500 0.20940 166 3PX -0.02072 -0.04626 0.10981 -0.12581 0.21426 167 3PY 0.10046 0.02804 -0.13130 -0.14160 -0.06029 168 3PZ 0.08934 -0.06046 -0.01628 -0.04936 0.14545 169 4XX -0.00848 0.06764 0.01154 0.02253 0.00462 170 4YY -0.01851 0.03050 -0.03826 -0.09662 -0.04732 171 4ZZ -0.04061 0.05577 0.00348 -0.06826 0.01820 172 4XY 0.00805 -0.03413 -0.03140 -0.03382 -0.00160 173 4XZ 0.00215 -0.03931 0.00102 -0.02772 -0.04168 174 4YZ -0.00465 0.03857 0.00444 -0.02097 0.03138 175 23 O 1S -0.00194 0.00518 0.00411 0.00605 0.00174 176 2S -0.07989 0.16123 0.00738 -0.16453 -0.03587 177 2PX 0.13073 -0.11890 0.01500 0.15488 -0.04785 178 2PY 0.08052 -0.13587 0.02933 -0.11735 -0.08020 179 2PZ -0.03100 0.07557 -0.00030 -0.04276 -0.06285 180 3S 0.22267 -0.26533 -0.00317 0.32500 0.20968 181 3PX -0.02073 -0.04628 -0.10980 -0.12581 0.21435 182 3PY -0.10045 -0.02803 -0.13131 0.14159 0.06022 183 3PZ 0.08934 -0.06046 0.01628 -0.04935 0.14544 184 4XX -0.00848 0.06764 -0.01154 0.02253 0.00462 185 4YY -0.01851 0.03050 0.03826 -0.09662 -0.04733 186 4ZZ -0.04061 0.05577 -0.00348 -0.06826 0.01818 187 4XY -0.00805 0.03414 -0.03140 0.03382 0.00159 188 4XZ 0.00215 -0.03931 -0.00102 -0.02772 -0.04168 189 4YZ 0.00465 -0.03857 0.00444 0.02097 -0.03138 91 92 93 94 95 V V V V V Eigenvalues -- 0.83793 0.84858 0.84878 0.86325 0.86489 1 1 C 1S -0.00848 -0.00994 0.01152 0.02343 0.00742 2 2S 0.02694 -0.05854 0.00005 -0.26392 0.00051 3 2PX 0.18852 -0.13569 0.22105 -0.00072 0.01662 4 2PY 0.09253 0.09042 0.29825 0.24715 -0.03676 5 2PZ -0.01961 -0.07324 -0.12165 -0.06731 -0.11036 6 3S -0.46023 0.38858 -1.27697 0.78923 0.48543 7 3PX -0.93048 0.12104 -1.20028 -0.15390 -0.13757 8 3PY -0.11653 -0.09150 -1.40052 -0.26261 0.05889 9 3PZ 0.75302 0.08517 0.03702 0.07589 0.56079 10 4XX -0.03813 -0.01180 0.01580 -0.05251 0.03658 11 4YY 0.03429 -0.01108 -0.00071 0.08044 -0.01434 12 4ZZ -0.01412 0.00947 -0.04138 -0.04450 0.00563 13 4XY 0.00652 -0.00482 0.03107 0.00670 -0.03784 14 4XZ 0.02551 -0.00188 0.00299 0.00665 -0.03324 15 4YZ 0.00588 -0.00155 -0.00346 0.04495 0.02174 16 2 H 1S 0.05387 -0.01106 0.20698 0.28608 -0.06251 17 2S -0.18784 -0.09197 -0.78247 -0.71025 0.06482 18 3 C 1S -0.01841 0.01274 -0.00885 0.02065 0.01632 19 2S 0.19506 -0.10098 -0.14649 -0.21051 0.06449 20 2PX -0.12903 0.06126 -0.30483 0.19516 0.23150 21 2PY 0.16606 0.07486 -0.50417 0.14699 0.02004 22 2PZ 0.07639 -0.05052 0.26083 -0.41355 -0.20168 23 3S -0.76769 0.07136 1.91325 -0.15830 -0.54602 24 3PX 0.30192 -0.19909 1.42166 -0.62824 -0.34109 25 3PY 0.04560 -0.05082 1.99293 -0.86531 0.19940 26 3PZ -0.08308 0.18957 -1.53803 1.24045 0.57439 27 4XX 0.00924 0.01155 -0.01570 -0.01426 -0.02964 28 4YY -0.01818 -0.01264 0.07083 -0.04322 0.00007 29 4ZZ 0.01469 -0.00203 -0.02294 0.00778 0.04114 30 4XY 0.00046 0.02304 0.00899 0.01908 0.03557 31 4XZ -0.01842 -0.02980 0.00942 -0.03293 0.01086 32 4YZ -0.00770 -0.01821 -0.00589 -0.04366 -0.06160 33 4 H 1S -0.06162 0.12619 -0.15757 0.32115 0.24721 34 2S 0.22262 -0.31205 1.39459 -1.28264 -0.45750 35 5 C 1S 0.01841 0.01274 0.00885 -0.02065 0.01632 36 2S -0.19501 -0.10098 0.14647 0.21050 0.06450 37 2PX 0.12901 0.06124 0.30484 -0.19517 0.23150 38 2PY 0.16616 -0.07482 -0.50417 0.14698 -0.02004 39 2PZ -0.07626 -0.05050 -0.26084 0.41356 -0.20167 40 3S 0.76726 0.07150 -1.91320 0.15834 -0.54602 41 3PX -0.30189 -0.19897 -1.42169 0.62827 -0.34108 42 3PY 0.04537 0.05065 1.99293 -0.86528 -0.19942 43 3PZ 0.08298 0.18944 1.53807 -1.24049 0.57435 44 4XX -0.00922 0.01155 0.01570 0.01426 -0.02964 45 4YY 0.01818 -0.01263 -0.07083 0.04323 0.00007 46 4ZZ -0.01470 -0.00203 0.02294 -0.00778 0.04114 47 4XY 0.00045 -0.02304 0.00899 0.01908 -0.03557 48 4XZ 0.01843 -0.02980 -0.00942 0.03293 0.01086 49 4YZ -0.00769 0.01821 -0.00589 -0.04366 0.06159 50 6 H 1S 0.06159 0.12617 0.15757 -0.32116 0.24719 51 2S -0.22245 -0.31192 -1.39463 1.28266 -0.45746 52 7 C 1S 0.00848 -0.00994 -0.01152 -0.02343 0.00742 53 2S -0.02699 -0.05854 -0.00004 0.26393 0.00053 54 2PX -0.18848 -0.13567 -0.22107 0.00072 0.01661 55 2PY 0.09268 -0.09045 0.29824 0.24715 0.03678 56 2PZ 0.01959 -0.07325 0.12165 0.06732 -0.11036 57 3S 0.46024 0.38849 1.27697 -0.78928 0.48541 58 3PX 0.93032 0.12094 1.20032 0.15390 -0.13753 59 3PY -0.11676 0.09162 -1.40052 -0.26261 -0.05893 60 3PZ -0.75278 0.08518 -0.03705 -0.07593 0.56077 61 4XX 0.03813 -0.01180 -0.01581 0.05251 0.03658 62 4YY -0.03429 -0.01108 0.00071 -0.08044 -0.01435 63 4ZZ 0.01412 0.00946 0.04139 0.04450 0.00563 64 4XY 0.00652 0.00482 0.03107 0.00670 0.03784 65 4XZ -0.02551 -0.00188 -0.00299 -0.00665 -0.03324 66 4YZ 0.00589 0.00155 -0.00346 0.04495 -0.02173 67 8 H 1S -0.05391 -0.01104 -0.20698 -0.28607 -0.06253 68 2S 0.18797 -0.09204 0.78247 0.71025 0.06488 69 9 C 1S -0.00845 -0.00491 -0.00713 0.00113 -0.01043 70 2S 0.17278 0.13191 0.04063 0.06304 0.47077 71 2PX -0.36202 -0.31853 0.07405 0.19092 0.20226 72 2PY 0.23866 0.05448 0.11878 0.11966 0.16005 73 2PZ -0.30805 -0.50207 0.23093 0.20189 -0.01166 74 3S -0.38044 -0.34489 -0.71345 -0.00989 -0.80327 75 3PX 1.36917 0.43918 0.01563 -0.48188 -0.43596 76 3PY -1.23299 -0.15341 -0.63492 -0.37772 -0.24212 77 3PZ 0.50118 0.73978 -1.20923 -0.81939 0.09921 78 4XX -0.00025 0.05951 0.02089 -0.00363 -0.02239 79 4YY 0.03043 0.01383 0.01478 0.01387 0.07231 80 4ZZ -0.01535 -0.05993 -0.05600 0.00304 0.02024 81 4XY 0.00365 0.05340 -0.00216 -0.01966 -0.07852 82 4XZ 0.01031 0.02830 0.06008 -0.00551 -0.00499 83 4YZ 0.01216 0.10455 0.00516 0.00684 0.02519 84 10 H 1S -0.14573 -0.44637 -0.10564 -0.00071 -0.04806 85 2S 0.74985 1.04124 -0.23712 -0.42377 0.26499 86 11 H 1S 0.02119 0.36673 0.13699 -0.08474 -0.33089 87 2S -0.52059 -0.76740 0.23254 0.62088 0.73823 88 12 C 1S 0.00845 -0.00491 0.00713 -0.00113 -0.01043 89 2S -0.17290 0.13192 -0.04062 -0.06306 0.47077 90 2PX 0.36191 -0.31853 -0.07408 -0.19093 0.20227 91 2PY 0.23870 -0.05449 0.11878 0.11966 -0.16004 92 2PZ 0.30800 -0.50207 -0.23097 -0.20188 -0.01166 93 3S 0.38090 -0.34495 0.71342 0.00994 -0.80326 94 3PX -1.36892 0.43922 -0.01558 0.48191 -0.43599 95 3PY -1.23326 0.15347 -0.63492 -0.37774 0.24206 96 3PZ -0.50118 0.73973 1.20928 0.81938 0.09922 97 4XX 0.00025 0.05951 -0.02088 0.00363 -0.02240 98 4YY -0.03043 0.01383 -0.01478 -0.01387 0.07231 99 4ZZ 0.01534 -0.05993 0.05599 -0.00304 0.02024 100 4XY 0.00363 -0.05340 -0.00216 -0.01967 0.07852 101 4XZ -0.01033 0.02831 -0.06008 0.00550 -0.00499 102 4YZ 0.01217 -0.10455 0.00516 0.00685 -0.02519 103 13 H 1S 0.14568 -0.44639 0.10561 0.00071 -0.04805 104 2S -0.74995 1.04126 0.23720 0.42375 0.26497 105 14 H 1S -0.02124 0.36675 -0.13696 0.08474 -0.33089 106 2S 0.52038 -0.76741 -0.23261 -0.62091 0.73823 107 15 C 1S 0.00000 0.00078 0.00000 0.00000 0.01799 108 2S 0.00008 0.00925 0.00000 0.00000 -0.36046 109 2PX 0.00014 0.02500 0.00000 0.00000 0.21024 110 2PY 0.03565 0.00000 -0.00053 0.00986 0.00000 111 2PZ 0.00020 0.05701 0.00000 0.00001 -0.02405 112 3S -0.00013 -0.00672 0.00001 0.00000 0.92977 113 3PX -0.00029 -0.15061 0.00000 0.00001 -0.52676 114 3PY -0.07791 0.00000 -0.08873 0.01767 0.00000 115 3PZ -0.00051 -0.12868 0.00000 -0.00001 -0.19080 116 4XX 0.00001 -0.00341 0.00000 0.00000 -0.01117 117 4YY 0.00003 0.00182 0.00000 0.00000 -0.02428 118 4ZZ -0.00003 0.00563 0.00000 0.00000 0.03768 119 4XY 0.00514 0.00000 0.02085 0.01017 0.00000 120 4XZ 0.00001 0.00043 0.00000 0.00000 0.01090 121 4YZ 0.00281 0.00000 0.00265 -0.00425 0.00000 122 16 C 1S -0.01913 -0.01181 -0.00697 0.00000 -0.01134 123 2S 0.19674 0.15418 -0.03059 0.00378 0.22613 124 2PX 0.02852 0.14592 -0.02161 0.05398 -0.00859 125 2PY 0.12256 0.07620 0.06848 0.32526 0.20821 126 2PZ -0.45972 -0.04155 -0.02989 -0.15264 -0.30883 127 3S 0.31364 -0.22866 -0.08540 0.49748 -0.76287 128 3PX -0.38188 -0.09890 0.01845 -0.28063 -0.08652 129 3PY -1.04071 -0.17184 0.34124 -0.99010 -0.56408 130 3PZ 1.69423 0.10084 0.15954 0.45086 0.60156 131 4XX 0.00571 -0.03025 0.03008 0.01751 0.02260 132 4YY 0.02929 0.00919 -0.00201 0.04164 -0.00477 133 4ZZ 0.01129 0.02200 -0.03643 -0.02394 0.01433 134 4XY -0.00654 0.00036 -0.00813 -0.00865 -0.02308 135 4XZ -0.00127 0.00520 0.00876 0.01992 0.01183 136 4YZ 0.00555 0.02695 0.00595 0.02074 0.05359 137 17 C 1S 0.01913 -0.01181 0.00697 0.00000 -0.01134 138 2S -0.19662 0.15418 0.03061 -0.00378 0.22612 139 2PX -0.02868 0.14592 0.02162 -0.05399 -0.00859 140 2PY 0.12256 -0.07620 0.06847 0.32526 -0.20819 141 2PZ 0.45965 -0.04156 0.02990 0.15266 -0.30882 142 3S -0.31394 -0.22870 0.08538 -0.49748 -0.76287 143 3PX 0.38214 -0.09890 -0.01846 0.28066 -0.08653 144 3PY -1.04064 0.17180 0.34126 -0.99010 0.56405 145 3PZ -1.69420 0.10087 -0.15953 -0.45090 0.60154 146 4XX -0.00571 -0.03025 -0.03008 -0.01751 0.02260 147 4YY -0.02928 0.00919 0.00201 -0.04164 -0.00477 148 4ZZ -0.01130 0.02200 0.03643 0.02394 0.01432 149 4XY -0.00652 -0.00036 -0.00813 -0.00865 0.02308 150 4XZ 0.00128 0.00520 -0.00876 -0.01992 0.01183 151 4YZ 0.00552 -0.02695 0.00595 0.02074 -0.05359 152 18 H 1S 0.00005 -0.03271 0.00000 0.00000 0.09007 153 2S -0.00030 -0.08839 0.00000 0.00000 -0.63606 154 19 H 1S -0.07748 -0.05665 -0.18300 -0.22458 -0.19697 155 2S 1.26145 0.19716 0.05439 0.71879 0.90699 156 20 H 1S 0.07740 -0.05666 0.18299 0.22459 -0.19696 157 2S -1.26123 0.19718 -0.05437 -0.71881 0.90696 158 21 H 1S -0.00014 -0.00763 -0.00001 -0.00001 0.29721 159 2S 0.00051 0.08040 0.00000 0.00002 -0.31499 160 22 O 1S -0.00503 -0.00061 -0.00247 -0.00057 0.00503 161 2S -0.05819 0.01829 0.05009 -0.06263 -0.02238 162 2PX 0.03306 -0.00615 -0.02746 -0.02012 -0.01074 163 2PY 0.01755 -0.00468 -0.04698 0.00287 0.08217 164 2PZ 0.09823 -0.01231 -0.07321 -0.05302 0.06954 165 3S 0.42340 -0.02095 -0.01256 0.18704 -0.07640 166 3PX 0.13441 0.04458 0.09955 0.02531 0.04406 167 3PY 0.09473 -0.01609 0.02641 0.07346 -0.23105 168 3PZ -0.01862 0.00901 0.02483 0.06595 -0.09511 169 4XX -0.00832 0.01966 0.03688 -0.01613 0.00351 170 4YY -0.01149 -0.00474 0.01459 0.00163 -0.01633 171 4ZZ -0.02843 0.00192 -0.00538 -0.03174 -0.00902 172 4XY 0.01909 -0.00475 0.00266 0.01807 0.00027 173 4XZ -0.00317 0.00610 0.00968 0.01717 0.00678 174 4YZ -0.00390 0.00494 -0.00914 -0.00916 -0.01099 175 23 O 1S 0.00503 -0.00061 0.00247 0.00057 0.00503 176 2S 0.05816 0.01829 -0.05009 0.06262 -0.02237 177 2PX -0.03309 -0.00615 0.02747 0.02012 -0.01074 178 2PY 0.01749 0.00469 -0.04698 0.00286 -0.08218 179 2PZ -0.09828 -0.01231 0.07321 0.05301 0.06954 180 3S -0.42326 -0.02095 0.01256 -0.18702 -0.07640 181 3PX -0.13428 0.04459 -0.09956 -0.02532 0.04406 182 3PY 0.09477 0.01609 0.02641 0.07346 0.23105 183 3PZ 0.01871 0.00902 -0.02483 -0.06594 -0.09511 184 4XX 0.00833 0.01966 -0.03688 0.01613 0.00351 185 4YY 0.01145 -0.00474 -0.01459 -0.00163 -0.01633 186 4ZZ 0.02843 0.00192 0.00538 0.03174 -0.00902 187 4XY 0.01909 0.00476 0.00266 0.01807 -0.00027 188 4XZ 0.00314 0.00610 -0.00968 -0.01717 0.00678 189 4YZ -0.00392 -0.00494 -0.00914 -0.00916 0.01099 96 97 98 99 100 V V V V V Eigenvalues -- 0.88051 0.88423 0.89239 0.89326 0.90781 1 1 C 1S -0.01702 -0.00919 -0.01988 0.00762 0.01146 2 2S 0.37046 -0.11274 0.26667 -0.06305 -0.03710 3 2PX -0.08654 -0.21908 -0.02617 0.01467 -0.06085 4 2PY -0.11608 0.19644 -0.47675 0.09058 0.37136 5 2PZ 0.00411 0.24494 -0.23661 -0.00377 -0.01021 6 3S -0.53427 -0.76023 -0.32978 0.06257 -0.00381 7 3PX 0.33210 1.05452 -0.52160 -0.39418 -0.02034 8 3PY 0.87769 -0.81688 1.43204 -0.30620 -0.99149 9 3PZ -0.52337 -1.75165 0.99822 0.50761 -0.00382 10 4XX -0.03021 -0.02014 0.01005 0.01656 -0.01614 11 4YY 0.02660 -0.00083 -0.06465 0.01083 0.04391 12 4ZZ 0.04040 -0.02200 0.07748 -0.03979 -0.04950 13 4XY 0.00551 0.01367 -0.03453 0.01633 0.01388 14 4XZ -0.00368 0.03090 -0.00347 -0.01031 -0.01668 15 4YZ -0.01140 -0.07116 0.01902 0.03830 -0.00912 16 2 H 1S 0.00109 0.03609 -0.28835 0.05498 0.35198 17 2S 0.64981 -0.44584 1.29463 -0.27220 -0.92725 18 3 C 1S 0.01188 -0.00904 -0.01012 0.00228 -0.00894 19 2S -0.06869 0.09194 0.15284 -0.13904 0.26707 20 2PX -0.02404 -0.15493 -0.00565 -0.03819 -0.23962 21 2PY 0.29239 0.23983 -0.12691 -0.02438 -0.15011 22 2PZ -0.24864 0.44758 -0.09788 -0.11077 0.29277 23 3S 0.97081 0.40006 -0.89309 -0.20826 -0.55735 24 3PX -0.15949 0.59890 -0.24898 0.05511 0.55218 25 3PY -1.00719 -1.34479 0.63154 0.40192 0.49945 26 3PZ 0.60333 -2.31611 0.75802 0.11867 -0.84978 27 4XX -0.04158 0.02101 0.01372 -0.01217 0.00662 28 4YY 0.03322 -0.02563 0.02225 -0.04398 0.00231 29 4ZZ -0.00890 0.04138 -0.04421 0.02156 0.03243 30 4XY -0.02359 -0.01275 0.00187 0.06374 -0.03013 31 4XZ -0.01720 -0.02640 0.01443 -0.03949 0.02848 32 4YZ -0.00867 0.02428 0.00552 -0.04007 0.04545 33 4 H 1S 0.02534 -0.11069 -0.01811 0.31605 -0.16516 34 2S -0.81950 0.78133 0.01991 -0.24752 1.04575 35 5 C 1S 0.01188 0.00904 0.01013 0.00227 -0.00894 36 2S -0.06870 -0.09194 -0.15290 -0.13896 0.26708 37 2PX -0.02405 0.15492 0.00562 -0.03820 -0.23963 38 2PY -0.29241 0.23980 -0.12687 0.02445 0.15011 39 2PZ -0.24860 -0.44760 0.09785 -0.11082 0.29277 40 3S 0.97094 -0.39995 0.89290 -0.20872 -0.55739 41 3PX -0.15941 -0.59888 0.24905 0.05498 0.55217 42 3PY 1.00729 -1.34473 0.63125 -0.40224 -0.49945 43 3PZ 0.60307 2.31614 -0.75803 0.11904 -0.84978 44 4XX -0.04158 -0.02102 -0.01373 -0.01217 0.00662 45 4YY 0.03321 0.02563 -0.02228 -0.04397 0.00231 46 4ZZ -0.00889 -0.04138 0.04422 0.02154 0.03243 47 4XY 0.02359 -0.01275 0.00183 -0.06374 0.03013 48 4XZ -0.01720 0.02640 -0.01444 -0.03948 0.02848 49 4YZ 0.00867 0.02428 0.00554 0.04007 -0.04545 50 6 H 1S 0.02533 0.11070 0.01827 0.31604 -0.16516 51 2S -0.81941 -0.78140 -0.01994 -0.24750 1.04576 52 7 C 1S -0.01701 0.00919 0.01988 0.00761 0.01146 53 2S 0.37042 0.11278 -0.26671 -0.06291 -0.03709 54 2PX -0.08656 0.21907 0.02618 0.01465 -0.06085 55 2PY 0.11602 0.19645 -0.47683 -0.09033 -0.37133 56 2PZ 0.00414 -0.24494 0.23660 -0.00390 -0.01022 57 3S -0.53430 0.76014 0.32981 0.06239 -0.00384 58 3PX 0.33220 -1.05449 0.52135 -0.39442 -0.02036 59 3PY -0.87748 -0.81697 1.43234 0.30544 0.99142 60 3PZ -0.52360 1.75158 -0.99790 0.50812 -0.00378 61 4XX -0.03021 0.02014 -0.01004 0.01656 -0.01614 62 4YY 0.02661 0.00083 0.06466 0.01079 0.04390 63 4ZZ 0.04039 0.02200 -0.07751 -0.03975 -0.04950 64 4XY -0.00551 0.01367 -0.03454 -0.01631 -0.01388 65 4XZ -0.00368 -0.03090 0.00346 -0.01031 -0.01668 66 4YZ 0.01141 -0.07116 0.01901 -0.03830 0.00912 67 8 H 1S 0.00112 -0.03608 0.28840 0.05482 0.35197 68 2S 0.64966 0.44589 -1.29486 -0.27152 -0.92718 69 9 C 1S 0.01786 -0.00442 -0.00516 -0.02058 0.00056 70 2S 0.07223 0.19809 0.07345 -0.12549 0.04547 71 2PX -0.01489 0.36622 0.10837 -0.03447 -0.04985 72 2PY -0.07379 -0.13685 0.07655 -0.01899 -0.06121 73 2PZ -0.04646 0.13373 0.37825 0.01961 0.12162 74 3S -0.52725 -0.35586 0.07681 0.78688 0.23827 75 3PX 0.22231 -1.35689 -0.05909 -0.06616 -0.11448 76 3PY -0.04041 1.12388 -0.73865 0.31147 0.06279 77 3PZ 0.06162 -0.10064 -1.19431 0.05870 -0.23241 78 4XX 0.02364 -0.02712 -0.02244 -0.02732 0.00029 79 4YY -0.01307 0.00000 0.00740 0.01670 0.00501 80 4ZZ 0.00645 0.05030 0.02675 -0.02057 0.00721 81 4XY -0.01750 -0.03300 0.01656 0.00619 0.03103 82 4XZ 0.01524 -0.03451 -0.03792 -0.02840 -0.03273 83 4YZ -0.05425 0.00745 -0.03125 0.03602 0.01481 84 10 H 1S 0.25429 0.14904 0.06387 -0.22367 -0.04651 85 2S -0.05730 -0.40325 -0.73690 0.05722 -0.18521 86 11 H 1S 0.12433 -0.26381 -0.19924 -0.17408 0.06421 87 2S -0.08395 0.89429 0.63905 -0.05342 0.02817 88 12 C 1S 0.01786 0.00442 0.00515 -0.02058 0.00056 89 2S 0.07225 -0.19808 -0.07350 -0.12544 0.04549 90 2PX -0.01484 -0.36622 -0.10838 -0.03440 -0.04984 91 2PY 0.07381 -0.13685 0.07655 0.01895 0.06120 92 2PZ -0.04646 -0.13373 -0.37822 0.01982 0.12164 93 3S -0.52733 0.35582 -0.07635 0.78691 0.23824 94 3PX 0.22215 1.35688 0.05902 -0.06623 -0.11451 95 3PY 0.04028 1.12390 -0.73883 -0.31111 -0.06276 96 3PZ 0.06162 0.10066 1.19431 0.05806 -0.23248 97 4XX 0.02364 0.02713 0.02242 -0.02733 0.00029 98 4YY -0.01307 0.00000 -0.00738 0.01671 0.00501 99 4ZZ 0.00645 -0.05030 -0.02677 -0.02055 0.00721 100 4XY 0.01750 -0.03299 0.01655 -0.00619 -0.03103 101 4XZ 0.01524 0.03451 0.03790 -0.02843 -0.03274 102 4YZ 0.05425 0.00745 -0.03127 -0.03601 -0.01481 103 13 H 1S 0.25430 -0.14902 -0.06401 -0.22362 -0.04651 104 2S -0.05732 0.40325 0.73692 0.05681 -0.18525 105 14 H 1S 0.12431 0.26382 0.19913 -0.17419 0.06419 106 2S -0.08385 -0.89429 -0.63903 -0.05304 0.02823 107 15 C 1S -0.02894 0.00000 0.00000 -0.01617 0.01093 108 2S -0.27539 -0.00003 -0.00019 -0.69092 -0.30467 109 2PX -0.00539 0.00001 0.00006 0.22650 0.02853 110 2PY 0.00000 -0.00331 0.02110 0.00000 0.00000 111 2PZ 0.03923 0.00000 -0.00003 -0.08487 -0.20100 112 3S 0.70151 0.00008 0.00047 1.68050 0.88262 113 3PX 0.45269 0.00002 -0.00006 -0.20453 0.33172 114 3PY 0.00000 0.03775 -0.08782 0.00002 0.00000 115 3PZ -0.18266 -0.00002 -0.00001 -0.04545 0.20797 116 4XX 0.04006 0.00000 0.00000 0.00694 0.01207 117 4YY 0.02069 0.00000 -0.00001 -0.04848 0.01974 118 4ZZ -0.12044 -0.00001 -0.00001 -0.04686 -0.01471 119 4XY 0.00000 -0.00146 0.00507 0.00000 0.00000 120 4XZ 0.05854 0.00000 0.00000 0.01008 0.04253 121 4YZ 0.00000 -0.00582 0.00142 0.00000 0.00000 122 16 C 1S 0.00485 0.00382 -0.00764 0.01184 -0.00971 123 2S 0.35363 0.19113 0.11610 -0.32913 0.26502 124 2PX 0.00359 -0.02931 0.02101 -0.15018 0.04532 125 2PY 0.13750 0.09151 0.13612 -0.22264 0.13389 126 2PZ 0.08740 -0.18219 -0.31424 0.27182 -0.09063 127 3S -0.55548 -0.42219 0.21868 0.89363 -0.46086 128 3PX -0.08347 -0.03832 -0.46560 0.37019 -0.13831 129 3PY -0.28645 -0.41920 -0.87617 0.52296 -0.34220 130 3PZ 0.01762 0.56105 1.16120 -0.57459 0.33000 131 4XX 0.06700 0.00539 0.02785 -0.02975 0.01120 132 4YY 0.00584 0.01547 0.02786 -0.00869 0.00550 133 4ZZ 0.00094 0.01067 -0.01170 0.00484 0.02351 134 4XY -0.04328 -0.00074 -0.00490 0.04327 -0.06228 135 4XZ -0.05021 -0.01090 0.00649 -0.07121 -0.01961 136 4YZ -0.00576 0.00290 0.01677 -0.04025 0.04009 137 17 C 1S 0.00485 -0.00382 0.00764 0.01184 -0.00971 138 2S 0.35366 -0.19109 -0.11627 -0.32905 0.26505 139 2PX 0.00359 0.02930 -0.02110 -0.15017 0.04532 140 2PY -0.13750 0.09149 0.13623 0.22255 -0.13390 141 2PZ 0.08739 0.18220 0.31437 0.27164 -0.09067 142 3S -0.55557 0.42214 -0.21820 0.89370 -0.46091 143 3PX -0.08346 0.03833 0.46580 0.36995 -0.13834 144 3PY 0.28645 -0.41916 -0.87642 -0.52246 0.34226 145 3PZ 0.01766 -0.56106 -1.16148 -0.57395 0.33009 146 4XX 0.06700 -0.00539 -0.02787 -0.02973 0.01120 147 4YY 0.00584 -0.01547 -0.02787 -0.00868 0.00550 148 4ZZ 0.00095 -0.01067 0.01170 0.00483 0.02351 149 4XY 0.04328 -0.00074 -0.00492 -0.04326 0.06229 150 4XZ -0.05021 0.01089 -0.00652 -0.07121 -0.01961 151 4YZ 0.00576 0.00290 0.01678 0.04024 -0.04009 152 18 H 1S 0.16576 0.00002 0.00007 0.24084 0.18265 153 2S -0.20909 -0.00003 -0.00021 -0.76745 -0.15186 154 19 H 1S -0.01398 -0.01573 -0.17432 0.24459 -0.18204 155 2S 0.30013 0.61930 1.05115 -1.01945 0.62099 156 20 H 1S -0.01398 0.01573 0.17443 0.24448 -0.18207 157 2S 0.30018 -0.61928 -1.05167 -1.01884 0.62110 158 21 H 1S -0.38626 -0.00002 0.00001 -0.01274 0.15917 159 2S 0.30905 0.00001 -0.00010 -0.30836 -0.45522 160 22 O 1S 0.01299 -0.00102 -0.00464 -0.00365 0.01198 161 2S -0.12914 -0.00309 0.00855 -0.21765 -0.06975 162 2PX 0.16590 0.07132 0.02330 -0.02461 0.07963 163 2PY 0.13227 -0.01936 -0.00025 0.16159 0.24085 164 2PZ -0.15165 0.08658 0.03932 -0.16660 -0.01344 165 3S -0.05207 0.02054 0.24981 0.26729 -0.17477 166 3PX -0.22832 -0.06279 0.10473 0.11073 -0.17270 167 3PY -0.36134 0.05480 0.08056 -0.15786 -0.46438 168 3PZ 0.12350 -0.02333 -0.02570 0.15025 -0.04798 169 4XX -0.04316 -0.01018 0.00731 -0.07737 -0.01058 170 4YY -0.07700 -0.00068 0.01398 -0.05487 -0.04993 171 4ZZ 0.00417 0.00585 -0.01617 -0.08994 -0.01251 172 4XY 0.04489 0.00833 0.02209 0.03845 0.01336 173 4XZ -0.02636 0.00615 -0.00559 0.02363 -0.00818 174 4YZ 0.01066 0.00981 -0.00211 -0.02181 0.01617 175 23 O 1S 0.01299 0.00102 0.00463 -0.00365 0.01198 176 2S -0.12914 0.00306 -0.00867 -0.21765 -0.06975 177 2PX 0.16591 -0.07130 -0.02332 -0.02459 0.07964 178 2PY -0.13226 -0.01938 -0.00035 -0.16159 -0.24085 179 2PZ -0.15165 -0.08661 -0.03940 -0.16658 -0.01344 180 3S -0.05208 -0.02054 -0.24968 0.26742 -0.17476 181 3PX -0.22833 0.06276 -0.10467 0.11078 -0.17271 182 3PY 0.36133 0.05486 0.08067 0.15782 0.46438 183 3PZ 0.12350 0.02335 0.02577 0.15024 -0.04798 184 4XX -0.04316 0.01017 -0.00735 -0.07736 -0.01058 185 4YY -0.07700 0.00066 -0.01401 -0.05486 -0.04993 186 4ZZ 0.00417 -0.00585 0.01612 -0.08995 -0.01251 187 4XY -0.04489 0.00833 0.02207 -0.03846 -0.01336 188 4XZ -0.02636 -0.00615 0.00560 0.02363 -0.00818 189 4YZ -0.01067 0.00981 -0.00210 0.02181 -0.01617 101 102 103 104 105 V V V V V Eigenvalues -- 0.93823 0.94483 0.95440 0.96256 0.98252 1 1 C 1S 0.00171 -0.00522 -0.00408 0.01509 -0.01754 2 2S 0.27586 -0.40021 -0.00918 -0.23365 -0.36184 3 2PX -0.03293 -0.01996 -0.01742 0.04264 -0.01381 4 2PY -0.31222 0.23978 -0.02068 0.23441 0.10554 5 2PZ -0.10908 -0.03267 0.13758 -0.24513 0.09271 6 3S -0.60498 1.12863 -0.35217 1.77600 1.88599 7 3PX 0.07721 0.17413 0.08437 -0.39358 0.08124 8 3PY 0.35823 -0.50744 0.02365 -0.59433 -0.25734 9 3PZ 0.19164 -0.00440 -0.90613 1.91956 0.21767 10 4XX 0.01050 -0.01834 0.02619 -0.06115 -0.00316 11 4YY -0.04853 -0.01223 -0.01847 0.01132 -0.08253 12 4ZZ 0.08520 -0.02127 -0.01821 0.06068 0.04206 13 4XY -0.02744 -0.00855 0.03521 -0.03287 -0.03328 14 4XZ -0.00722 0.03067 -0.01335 -0.04196 0.00789 15 4YZ -0.00588 0.01041 0.00734 -0.02363 -0.03152 16 2 H 1S -0.34783 0.03890 0.00368 0.05276 -0.13382 17 2S 0.73947 -0.59435 0.02326 -0.62170 -0.15338 18 3 C 1S -0.00510 -0.00184 -0.00273 -0.00027 -0.01522 19 2S 0.35245 -0.19262 -0.03510 0.37544 -0.54253 20 2PX 0.05231 0.20313 -0.00913 0.06589 -0.04420 21 2PY -0.19737 0.05476 0.16678 -0.22032 -0.20645 22 2PZ 0.09662 -0.18644 0.06953 -0.06715 -0.15899 23 3S -0.81848 0.32632 0.09040 -0.90659 2.26086 24 3PX -0.09559 -0.30972 0.16517 -0.52369 -0.37663 25 3PY 0.33936 0.01154 -0.93534 2.06013 1.79851 26 3PZ -0.15775 0.28558 -0.55529 1.06922 1.17871 27 4XX 0.02569 -0.00429 -0.00209 0.01420 -0.02766 28 4YY 0.03802 -0.02846 -0.02282 0.03727 0.01571 29 4ZZ -0.02062 0.00895 0.00562 -0.00426 -0.06549 30 4XY -0.01795 0.00167 0.00535 -0.00277 -0.02681 31 4XZ 0.01523 -0.00294 -0.01980 0.01736 0.03916 32 4YZ 0.05526 -0.03648 0.00753 -0.01175 0.02541 33 4 H 1S -0.25401 0.12743 0.05893 -0.11419 -0.20477 34 2S 0.63418 -0.42985 -0.08133 0.34722 -0.27958 35 5 C 1S -0.00510 -0.00184 0.00273 0.00027 0.01522 36 2S 0.35244 -0.19262 0.03509 -0.37545 0.54254 37 2PX 0.05230 0.20313 0.00914 -0.06588 0.04420 38 2PY 0.19737 -0.05477 0.16678 -0.22033 -0.20646 39 2PZ 0.09662 -0.18644 -0.06953 0.06714 0.15898 40 3S -0.81845 0.32630 -0.09038 0.90660 -2.26085 41 3PX -0.09558 -0.30973 -0.16518 0.52366 0.37661 42 3PY -0.33937 -0.01154 -0.93535 2.06014 1.79854 43 3PZ -0.15776 0.28558 0.55529 -1.06919 -1.17869 44 4XX 0.02569 -0.00429 0.00209 -0.01420 0.02766 45 4YY 0.03802 -0.02846 0.02282 -0.03727 -0.01571 46 4ZZ -0.02062 0.00895 -0.00562 0.00426 0.06549 47 4XY 0.01795 -0.00167 0.00535 -0.00277 -0.02681 48 4XZ 0.01523 -0.00294 0.01980 -0.01736 -0.03916 49 4YZ -0.05526 0.03648 0.00753 -0.01175 0.02540 50 6 H 1S -0.25401 0.12743 -0.05892 0.11419 0.20476 51 2S 0.63418 -0.42986 0.08131 -0.34723 0.27958 52 7 C 1S 0.00171 -0.00522 0.00408 -0.01509 0.01754 53 2S 0.27586 -0.40021 0.00916 0.23365 0.36184 54 2PX -0.03293 -0.01996 0.01742 -0.04264 0.01381 55 2PY 0.31222 -0.23978 -0.02069 0.23440 0.10554 56 2PZ -0.10907 -0.03268 -0.13758 0.24513 -0.09271 57 3S -0.60497 1.12865 0.35219 -1.77597 -1.88600 58 3PX 0.07721 0.17413 -0.08436 0.39356 -0.08123 59 3PY -0.35822 0.50747 0.02366 -0.59429 -0.25734 60 3PZ 0.19163 -0.00438 0.90614 -1.91958 -0.21769 61 4XX 0.01050 -0.01834 -0.02619 0.06115 0.00316 62 4YY -0.04853 -0.01223 0.01847 -0.01132 0.08253 63 4ZZ 0.08520 -0.02127 0.01821 -0.06068 -0.04206 64 4XY 0.02744 0.00855 0.03521 -0.03287 -0.03328 65 4XZ -0.00722 0.03067 0.01335 0.04196 -0.00790 66 4YZ 0.00588 -0.01041 0.00734 -0.02363 -0.03151 67 8 H 1S -0.34783 0.03891 -0.00368 -0.05276 0.13382 68 2S 0.73946 -0.59438 -0.02328 0.62169 0.15338 69 9 C 1S 0.00603 0.00738 0.02599 0.01225 0.00451 70 2S -0.24793 -0.46339 -0.70412 -0.20264 0.08927 71 2PX -0.11745 -0.32342 -0.24328 -0.03217 -0.00122 72 2PY 0.02313 -0.15261 -0.25725 -0.01413 -0.08118 73 2PZ -0.16784 0.16564 0.23755 0.04036 -0.08395 74 3S 0.38839 0.87830 1.80280 -0.12911 -0.34275 75 3PX 0.21617 0.55407 0.12858 0.54408 -0.15913 76 3PY -0.01293 0.06041 0.70947 -0.26883 0.63077 77 3PZ 0.31431 -0.21917 -0.67365 0.29055 0.56401 78 4XX 0.01665 -0.01518 0.00530 -0.10397 -0.03499 79 4YY -0.04158 -0.08283 -0.04956 -0.01234 -0.00338 80 4ZZ -0.00661 0.02568 -0.01924 0.09055 0.04945 81 4XY -0.02252 0.00631 0.01981 -0.00765 -0.00189 82 4XZ 0.03713 0.04965 0.05634 0.01622 -0.02913 83 4YZ -0.00930 -0.04371 -0.00602 -0.02843 -0.00926 84 10 H 1S 0.07641 0.39820 0.37484 0.45731 0.16611 85 2S 0.09289 -0.72259 -1.18156 -0.36059 0.00282 86 11 H 1S 0.12215 0.23281 0.51755 -0.05338 -0.06743 87 2S -0.40938 -0.67490 -0.93964 -0.05611 0.05135 88 12 C 1S 0.00603 0.00738 -0.02599 -0.01225 -0.00451 89 2S -0.24794 -0.46343 0.70410 0.20263 -0.08926 90 2PX -0.11745 -0.32343 0.24327 0.03216 0.00122 91 2PY -0.02313 0.15262 -0.25724 -0.01412 -0.08118 92 2PZ -0.16784 0.16565 -0.23754 -0.04036 0.08394 93 3S 0.38840 0.87837 -1.80275 0.12914 0.34271 94 3PX 0.21616 0.55407 -0.12857 -0.54407 0.15912 95 3PY 0.01292 -0.06042 0.70946 -0.26884 0.63079 96 3PZ 0.31432 -0.21918 0.67366 -0.29055 -0.56398 97 4XX 0.01665 -0.01518 -0.00530 0.10397 0.03500 98 4YY -0.04158 -0.08284 0.04956 0.01234 0.00338 99 4ZZ -0.00661 0.02568 0.01925 -0.09055 -0.04945 100 4XY 0.02252 -0.00631 0.01981 -0.00765 -0.00189 101 4XZ 0.03713 0.04966 -0.05633 -0.01622 0.02913 102 4YZ 0.00930 0.04371 -0.00602 -0.02843 -0.00926 103 13 H 1S 0.07642 0.39823 -0.37482 -0.45730 -0.16611 104 2S 0.09289 -0.72263 1.18154 0.36058 -0.00279 105 14 H 1S 0.12215 0.23283 -0.51754 0.05338 0.06743 106 2S -0.40939 -0.67494 0.93960 0.05609 -0.05134 107 15 C 1S 0.00437 -0.00424 0.00000 0.00000 0.00000 108 2S -0.69592 -0.34014 -0.00001 0.00000 0.00000 109 2PX 0.22391 0.22096 0.00001 0.00000 0.00000 110 2PY 0.00000 0.00000 0.03648 -0.08637 0.05069 111 2PZ -0.26281 0.05948 0.00000 0.00000 0.00000 112 3S 1.84149 0.89626 0.00003 0.00001 0.00001 113 3PX -0.32182 -0.70011 -0.00002 -0.00001 0.00000 114 3PY -0.00001 0.00000 -0.07583 0.14584 -0.13058 115 3PZ 0.46503 -0.30066 -0.00001 -0.00001 0.00000 116 4XX -0.02782 -0.05091 0.00000 0.00000 0.00000 117 4YY -0.07923 -0.04026 0.00000 0.00000 0.00000 118 4ZZ 0.05407 0.04802 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.01012 -0.01944 -0.06351 120 4XZ -0.00327 -0.00587 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 -0.02231 0.07132 -0.07643 122 16 C 1S -0.00238 -0.00692 -0.01187 0.01348 0.00830 123 2S -0.13416 0.00158 0.02179 0.03042 0.53144 124 2PX -0.06505 -0.06588 -0.02314 0.08654 -0.00612 125 2PY 0.01946 0.05579 0.08711 0.03888 -0.02255 126 2PZ 0.03526 -0.11097 -0.19341 0.02884 -0.16414 127 3S 0.26257 -0.31858 0.36677 -0.16493 -1.24280 128 3PX 0.14439 0.19613 0.05444 -0.67233 -0.06397 129 3PY -0.01730 -0.25688 -0.61141 -0.16672 0.03392 130 3PZ -0.04342 0.17445 0.82522 -0.02491 1.04103 131 4XX 0.00516 -0.02069 0.00684 -0.00867 0.02472 132 4YY -0.02325 -0.00893 0.01150 0.00753 0.01053 133 4ZZ 0.01498 0.01092 -0.00625 0.01787 0.04728 134 4XY 0.00484 0.03829 -0.01031 0.00346 0.00211 135 4XZ -0.02065 0.00430 0.00190 0.01723 -0.06632 136 4YZ -0.03638 0.07700 0.00968 -0.01484 -0.00913 137 17 C 1S -0.00238 -0.00692 0.01187 -0.01348 -0.00830 138 2S -0.13415 0.00156 -0.02180 -0.03041 -0.53144 139 2PX -0.06505 -0.06588 0.02313 -0.08655 0.00612 140 2PY -0.01946 -0.05580 0.08711 0.03888 -0.02256 141 2PZ 0.03526 -0.11096 0.19340 -0.02884 0.16415 142 3S 0.26254 -0.31849 -0.36676 0.16490 1.24282 143 3PX 0.14440 0.19610 -0.05442 0.67234 0.06398 144 3PY 0.01728 0.25693 -0.61140 -0.16671 0.03393 145 3PZ -0.04342 0.17447 -0.82522 0.02490 -1.04103 146 4XX 0.00516 -0.02069 -0.00684 0.00867 -0.02472 147 4YY -0.02325 -0.00893 -0.01150 -0.00753 -0.01053 148 4ZZ 0.01498 0.01092 0.00625 -0.01787 -0.04728 149 4XY -0.00484 -0.03829 -0.01031 0.00346 0.00211 150 4XZ -0.02065 0.00430 -0.00190 -0.01723 0.06632 151 4YZ 0.03638 -0.07700 0.00967 -0.01484 -0.00913 152 18 H 1S 0.14861 -0.05359 0.00000 0.00000 0.00000 153 2S -0.63681 -0.61388 -0.00002 -0.00001 -0.00001 154 19 H 1S 0.07754 -0.15193 -0.13120 0.16647 0.12158 155 2S -0.19952 0.47874 0.80002 0.04019 0.68409 156 20 H 1S 0.07755 -0.15192 0.13120 -0.16647 -0.12158 157 2S -0.19953 0.47875 -0.80002 -0.04019 -0.68410 158 21 H 1S 0.44499 0.20033 0.00001 0.00000 0.00000 159 2S -1.19527 -0.22673 -0.00001 0.00000 0.00000 160 22 O 1S -0.00183 -0.00268 -0.00301 -0.00043 -0.00814 161 2S -0.06450 -0.01896 0.04516 -0.22336 -0.00327 162 2PX 0.06769 -0.05502 -0.00933 0.09066 -0.26157 163 2PY 0.08944 -0.03323 -0.07328 0.22660 -0.07377 164 2PZ 0.06422 -0.00855 -0.00365 0.15986 -0.19087 165 3S 0.03663 0.11119 0.03166 0.54391 0.08905 166 3PX -0.03553 0.19380 0.10248 -0.11651 0.46011 167 3PY -0.15853 0.02865 0.15133 -0.28468 0.14667 168 3PZ -0.11705 -0.00140 0.05837 -0.24518 0.29054 169 4XX -0.03439 0.02922 0.01274 -0.06207 -0.04514 170 4YY 0.00282 -0.00889 0.00876 -0.03618 -0.03132 171 4ZZ -0.04954 -0.03120 0.01900 -0.10224 0.06400 172 4XY 0.02908 -0.00584 0.01340 -0.00920 -0.01635 173 4XZ 0.01332 0.01550 0.00036 -0.00328 0.00606 174 4YZ -0.03059 -0.02543 -0.00357 -0.00054 0.01323 175 23 O 1S -0.00183 -0.00268 0.00301 0.00043 0.00814 176 2S -0.06450 -0.01896 -0.04516 0.22336 0.00327 177 2PX 0.06769 -0.05502 0.00933 -0.09066 0.26158 178 2PY -0.08944 0.03323 -0.07328 0.22660 -0.07377 179 2PZ 0.06422 -0.00855 0.00365 -0.15986 0.19086 180 3S 0.03663 0.11121 -0.03166 -0.54391 -0.08905 181 3PX -0.03553 0.19381 -0.10247 0.11652 -0.46013 182 3PY 0.15854 -0.02865 0.15132 -0.28469 0.14667 183 3PZ -0.11705 -0.00141 -0.05838 0.24518 -0.29053 184 4XX -0.03439 0.02922 -0.01274 0.06207 0.04514 185 4YY 0.00281 -0.00889 -0.00876 0.03618 0.03132 186 4ZZ -0.04954 -0.03120 -0.01900 0.10224 -0.06400 187 4XY -0.02908 0.00584 0.01340 -0.00920 -0.01636 188 4XZ 0.01332 0.01550 -0.00036 0.00328 -0.00606 189 4YZ 0.03059 0.02543 -0.00356 -0.00054 0.01324 106 107 108 109 110 V V V V V Eigenvalues -- 1.02986 1.06449 1.08626 1.12203 1.14494 1 1 C 1S -0.00423 -0.01004 -0.00832 0.01476 -0.00169 2 2S -0.26922 -0.51511 0.10286 0.08425 0.44429 3 2PX 0.02047 0.05204 -0.18050 0.06083 -0.10836 4 2PY 0.02644 0.00235 -0.04228 0.11680 0.18259 5 2PZ -0.20254 0.07221 -0.07824 -0.03528 0.01087 6 3S 1.12936 1.06554 -0.11114 -0.28378 0.01745 7 3PX -0.43669 0.27793 0.14857 -0.36187 0.51997 8 3PY 0.24886 0.75647 0.54968 -0.07042 0.06324 9 3PZ 1.05729 -0.51714 -0.02230 0.31481 0.21231 10 4XX -0.02100 -0.12468 -0.04506 -0.05034 -0.06764 11 4YY -0.00361 0.05949 0.05658 0.02810 0.07885 12 4ZZ 0.01154 0.00328 -0.00444 0.02961 0.03235 13 4XY 0.02423 0.03182 0.01830 -0.01759 -0.05555 14 4XZ 0.02007 0.03364 0.00111 -0.02941 -0.08752 15 4YZ 0.01697 -0.03216 0.01530 -0.01591 -0.04235 16 2 H 1S 0.01528 0.31513 0.13580 0.17103 0.07247 17 2S -0.16766 -0.17699 0.11839 -0.15817 -0.03538 18 3 C 1S 0.00102 -0.01521 0.00758 0.01064 0.00867 19 2S 0.34309 -0.29241 0.38371 0.16125 0.09555 20 2PX 0.06523 0.22475 -0.12565 0.06803 0.01385 21 2PY 0.01508 0.15186 0.05976 0.09249 0.01960 22 2PZ -0.03346 -0.01539 0.06971 -0.10482 0.00493 23 3S -1.68152 0.87181 -1.76053 -0.22253 -0.52366 24 3PX -0.32702 -0.58362 0.17837 -0.08617 -0.58623 25 3PY 0.30215 -0.83861 -0.93868 -0.14067 -0.41056 26 3PZ 0.46285 0.46405 -0.27967 0.32189 0.96585 27 4XX 0.03698 0.02393 0.00641 -0.03451 -0.03770 28 4YY 0.00625 0.01315 -0.00560 0.03825 -0.00055 29 4ZZ -0.01612 -0.07592 0.02588 0.01257 0.04039 30 4XY 0.01620 -0.07659 0.00648 -0.01022 -0.03111 31 4XZ -0.02509 -0.00665 -0.03837 0.00112 0.04354 32 4YZ -0.02209 -0.00248 -0.01319 -0.00627 0.03496 33 4 H 1S 0.07736 -0.35777 0.03884 0.02826 -0.35159 34 2S 0.03926 -0.48427 0.15371 -0.23313 -0.29519 35 5 C 1S -0.00102 -0.01521 -0.00758 0.01064 -0.00868 36 2S -0.34309 -0.29239 -0.38377 0.16126 -0.09587 37 2PX -0.06523 0.22474 0.12567 0.06803 -0.01385 38 2PY 0.01508 -0.15186 0.05974 -0.09249 0.01961 39 2PZ 0.03345 -0.01539 -0.06970 -0.10482 -0.00488 40 3S 1.68155 0.87171 1.76073 -0.22260 0.52440 41 3PX 0.32703 -0.58361 -0.17841 -0.08617 0.58633 42 3PY 0.30216 0.83867 -0.93858 0.14070 -0.41053 43 3PZ -0.46286 0.46405 0.27967 0.32188 -0.96624 44 4XX -0.03699 0.02393 -0.00640 -0.03451 0.03773 45 4YY -0.00625 0.01316 0.00559 0.03825 0.00050 46 4ZZ 0.01613 -0.07591 -0.02589 0.01257 -0.04041 47 4XY 0.01620 0.07659 0.00649 0.01022 -0.03114 48 4XZ 0.02509 -0.00666 0.03836 0.00112 -0.04355 49 4YZ -0.02209 0.00248 -0.01319 0.00627 0.03492 50 6 H 1S -0.07735 -0.35778 -0.03887 0.02826 0.35162 51 2S -0.03927 -0.48426 -0.15376 -0.23312 0.29523 52 7 C 1S 0.00423 -0.01005 0.00832 0.01476 0.00170 53 2S 0.26924 -0.51509 -0.10288 0.08425 -0.44394 54 2PX -0.02047 0.05202 0.18050 0.06082 0.10833 55 2PY 0.02643 -0.00235 -0.04228 -0.11679 0.18259 56 2PZ 0.20254 0.07221 0.07825 -0.03528 -0.01088 57 3S -1.12941 1.06553 0.11110 -0.28382 -0.01874 58 3PX 0.43668 0.27795 -0.14853 -0.36186 -0.52006 59 3PY 0.24892 -0.75651 0.54962 0.07037 0.06347 60 3PZ -1.05731 -0.51716 0.02223 0.31483 -0.21230 61 4XX 0.02100 -0.12468 0.04505 -0.05034 0.06766 62 4YY 0.00361 0.05950 -0.05658 0.02811 -0.07883 63 4ZZ -0.01154 0.00328 0.00443 0.02961 -0.03236 64 4XY 0.02424 -0.03182 0.01829 0.01759 -0.05559 65 4XZ -0.02007 0.03363 -0.00111 -0.02941 0.08751 66 4YZ 0.01697 0.03216 0.01530 0.01591 -0.04235 67 8 H 1S -0.01529 0.31514 -0.13577 0.17104 -0.07246 68 2S 0.16766 -0.17697 -0.11839 -0.15815 0.03547 69 9 C 1S 0.00385 -0.00175 -0.00085 -0.01471 -0.03224 70 2S 0.04038 0.15363 -0.02937 -0.26200 -0.41147 71 2PX 0.06138 0.10801 -0.00008 -0.15173 -0.19247 72 2PY 0.06643 0.00472 0.01545 -0.06558 0.02222 73 2PZ 0.06098 -0.18423 0.06383 -0.13098 -0.02684 74 3S -0.17286 -0.91919 0.44949 0.99779 1.62151 75 3PX -0.09374 0.28052 -0.10503 0.26483 1.05688 76 3PY -0.60602 -0.04138 -0.34164 0.34702 -0.13254 77 3PZ -0.15088 0.13457 -0.14048 0.43984 0.35703 78 4XX 0.00796 0.04075 0.01065 0.02901 -0.10093 79 4YY 0.00749 0.03137 0.00324 -0.01420 -0.01004 80 4ZZ -0.00212 -0.06205 -0.00607 -0.05739 0.05478 81 4XY -0.00830 0.03762 -0.01063 -0.06936 0.00789 82 4XZ 0.00882 -0.03752 0.00183 0.00142 -0.02444 83 4YZ -0.00280 -0.10566 0.01329 -0.05415 -0.00807 84 10 H 1S 0.01347 -0.11899 -0.02152 -0.02282 0.03431 85 2S 0.07308 0.36445 -0.03186 0.04915 -0.32247 86 11 H 1S 0.04226 -0.14624 0.02384 -0.11313 -0.35613 87 2S 0.23054 0.06409 0.08174 -0.41842 -0.50272 88 12 C 1S -0.00385 -0.00175 0.00085 -0.01471 0.03224 89 2S -0.04040 0.15362 0.02936 -0.26201 0.41134 90 2PX -0.06138 0.10800 0.00009 -0.15174 0.19246 91 2PY 0.06644 -0.00472 0.01545 0.06558 0.02223 92 2PZ -0.06098 -0.18422 -0.06384 -0.13098 0.02691 93 3S 0.17290 -0.91912 -0.44951 0.99785 -1.62086 94 3PX 0.09375 0.28054 0.10505 0.26486 -1.05703 95 3PY -0.60602 0.04141 -0.34164 -0.34698 -0.13272 96 3PZ 0.15088 0.13456 0.14049 0.43985 -0.35707 97 4XX -0.00796 0.04075 -0.01065 0.02901 0.10093 98 4YY -0.00749 0.03137 -0.00324 -0.01420 0.01002 99 4ZZ 0.00212 -0.06204 0.00607 -0.05739 -0.05478 100 4XY -0.00830 -0.03762 -0.01063 0.06937 0.00790 101 4XZ -0.00882 -0.03752 -0.00183 0.00142 0.02441 102 4YZ -0.00281 0.10566 0.01330 0.05415 -0.00808 103 13 H 1S -0.01346 -0.11899 0.02151 -0.02282 -0.03435 104 2S -0.07309 0.36444 0.03188 0.04914 0.32229 105 14 H 1S -0.04225 -0.14624 -0.02386 -0.11313 0.35610 106 2S -0.23056 0.06409 -0.08174 -0.41843 0.50272 107 15 C 1S 0.00000 -0.01185 0.00000 0.01935 -0.00001 108 2S 0.00000 -0.32678 -0.00003 0.36374 -0.00022 109 2PX 0.00000 0.31177 0.00002 -0.09805 0.00003 110 2PY 0.22571 0.00000 -0.04177 0.00000 0.05800 111 2PZ 0.00001 -0.09615 0.00000 0.02534 0.00001 112 3S -0.00001 1.10303 0.00010 -0.47539 0.00059 113 3PX 0.00000 -0.41278 -0.00004 0.39828 -0.00002 114 3PY -0.96707 0.00000 -0.18359 0.00001 -0.11363 115 3PZ -0.00002 0.19972 0.00000 0.26268 0.00003 116 4XX 0.00000 -0.09003 -0.00001 0.16402 -0.00001 117 4YY 0.00000 0.00848 0.00000 0.00535 0.00000 118 4ZZ 0.00000 0.01746 0.00000 -0.04557 -0.00002 119 4XY 0.02864 0.00001 -0.14350 0.00000 -0.01806 120 4XZ 0.00000 0.06473 0.00000 -0.15223 0.00001 121 4YZ -0.01158 0.00000 -0.07347 0.00000 -0.05205 122 16 C 1S -0.00068 0.02248 -0.00830 -0.01567 0.00621 123 2S -0.32285 0.13249 -0.47997 -0.22805 -0.43546 124 2PX -0.09681 -0.08381 -0.06488 -0.09952 -0.22084 125 2PY 0.09495 -0.15241 -0.00852 0.04337 0.22101 126 2PZ 0.04294 0.13510 -0.12258 -0.06137 0.05932 127 3S 2.44026 -0.05394 1.65484 -0.16856 1.37236 128 3PX -0.65922 -0.01710 -0.15803 0.50704 0.95685 129 3PY -1.47491 0.29424 -0.71661 -0.33566 -1.04461 130 3PZ 0.75301 -0.29324 0.81160 0.04800 -1.00867 131 4XX 0.00404 0.04348 -0.07101 -0.02260 0.01193 132 4YY 0.01667 0.03626 0.00018 -0.02629 -0.00716 133 4ZZ 0.03136 -0.05176 0.03170 -0.02169 -0.02378 134 4XY 0.01085 -0.03888 0.01557 0.01110 0.01037 135 4XZ -0.08332 0.03640 0.00789 -0.00527 0.02232 136 4YZ -0.04208 -0.01397 0.00008 -0.10958 0.06575 137 17 C 1S 0.00068 0.02247 0.00830 -0.01567 -0.00621 138 2S 0.32284 0.13244 0.47999 -0.22806 0.43559 139 2PX 0.09681 -0.08382 0.06487 -0.09952 0.22086 140 2PY 0.09495 0.15241 -0.00851 -0.04338 0.22104 141 2PZ -0.04295 0.13509 0.12259 -0.06137 -0.05928 142 3S -2.44025 -0.05376 -1.65485 -0.16847 -1.37251 143 3PX 0.65922 -0.01709 0.15805 0.50704 -0.95666 144 3PY -1.47489 -0.29416 -0.71663 0.33573 -1.04477 145 3PZ -0.75303 -0.29318 -0.81164 0.04799 1.00852 146 4XX -0.00404 0.04348 0.07101 -0.02260 -0.01196 147 4YY -0.01667 0.03626 -0.00018 -0.02630 0.00719 148 4ZZ -0.03136 -0.05175 -0.03170 -0.02169 0.02376 149 4XY 0.01085 0.03888 0.01558 -0.01110 0.01040 150 4XZ 0.08332 0.03640 -0.00789 -0.00528 -0.02233 151 4YZ -0.04207 0.01397 0.00009 0.10958 0.06575 152 18 H 1S 0.00000 0.13567 0.00000 0.03395 -0.00002 153 2S 0.00000 -0.54781 -0.00005 0.33240 -0.00015 154 19 H 1S 0.40471 0.09874 0.23390 0.03086 -0.30270 155 2S 0.05341 -0.30813 0.05681 -0.00572 -0.11421 156 20 H 1S -0.40472 0.09876 -0.23390 0.03086 0.30262 157 2S -0.05341 -0.30813 -0.05684 -0.00572 0.11419 158 21 H 1S 0.00000 0.20111 0.00001 -0.20666 -0.00004 159 2S 0.00001 -0.66458 -0.00003 0.26703 -0.00013 160 22 O 1S -0.00021 0.00270 0.00780 -0.01433 0.01536 161 2S 0.41912 0.11214 0.05954 -0.29595 0.19439 162 2PX -0.16316 0.12206 -0.26116 -0.05353 -0.08113 163 2PY -0.26623 -0.00083 0.27680 0.14965 -0.14818 164 2PZ 0.21750 0.07338 -0.29945 0.42949 -0.02376 165 3S -0.53308 -0.17391 0.09835 0.85098 -0.93296 166 3PX 0.59060 -0.06675 0.52106 0.16849 -0.08800 167 3PY 0.55053 0.06727 -0.38508 -0.21714 0.22724 168 3PZ -0.48037 -0.06512 0.37534 -0.82430 0.08660 169 4XX 0.15610 0.04695 -0.06760 -0.16032 0.04103 170 4YY 0.08219 -0.01588 0.08967 0.00282 0.06847 171 4ZZ 0.15189 0.06547 0.04711 -0.10310 0.08342 172 4XY -0.02778 -0.02872 0.02377 0.05211 0.01222 173 4XZ -0.04903 -0.02541 -0.10537 0.01883 0.01206 174 4YZ -0.00031 -0.01052 -0.00831 0.05563 0.03156 175 23 O 1S 0.00021 0.00270 -0.00780 -0.01433 -0.01536 176 2S -0.41912 0.11214 -0.05953 -0.29594 -0.19438 177 2PX 0.16316 0.12203 0.26116 -0.05354 0.08112 178 2PY -0.26622 0.00080 0.27680 -0.14965 -0.14810 179 2PZ -0.21750 0.07334 0.29948 0.42949 0.02390 180 3S 0.53308 -0.17388 -0.09837 0.85094 0.93291 181 3PX -0.59061 -0.06671 -0.52104 0.16850 0.08812 182 3PY 0.55052 -0.06723 -0.38509 0.21714 0.22712 183 3PZ 0.48037 -0.06507 -0.37538 -0.82431 -0.08688 184 4XX -0.15610 0.04694 0.06761 -0.16032 -0.04101 185 4YY -0.08219 -0.01587 -0.08967 0.00282 -0.06851 186 4ZZ -0.15189 0.06547 -0.04710 -0.10310 -0.08339 187 4XY -0.02778 0.02872 0.02377 -0.05211 0.01222 188 4XZ 0.04903 -0.02542 0.10537 0.01883 -0.01206 189 4YZ -0.00031 0.01052 -0.00831 -0.05563 0.03155 111 112 113 114 115 V V V V V Eigenvalues -- 1.14721 1.19659 1.22466 1.23176 1.24549 1 1 C 1S -0.02613 0.01116 0.01782 0.00830 -0.01584 2 2S -0.71889 0.35345 0.09687 -0.23877 -0.28660 3 2PX 0.03792 -0.02364 -0.04157 0.19686 0.09419 4 2PY -0.01554 0.08429 -0.36461 0.08714 0.05887 5 2PZ 0.01833 0.12990 -0.05231 0.00369 -0.00233 6 3S 2.62869 -1.37040 -1.54104 0.84013 0.32957 7 3PX 0.13596 0.51941 0.50222 -0.37189 -0.84951 8 3PY 0.53509 -0.61783 1.79491 -0.21459 -0.43902 9 3PZ 0.01779 -1.01775 0.33884 0.48067 0.45946 10 4XX -0.06086 0.07305 -0.06562 0.07453 0.01664 11 4YY -0.02911 -0.00280 0.12965 -0.07882 -0.01326 12 4ZZ 0.01705 -0.04520 -0.02174 0.01900 -0.05540 13 4XY -0.08013 -0.07726 0.03594 -0.03456 -0.02263 14 4XZ 0.02117 -0.05363 0.08040 0.02140 -0.05965 15 4YZ -0.01582 -0.00477 -0.06035 -0.02436 0.01914 16 2 H 1S 0.00017 -0.03107 0.55097 -0.03690 -0.12743 17 2S -0.17421 -0.03159 0.83488 -0.19186 -0.32433 18 3 C 1S 0.02391 -0.01641 -0.01834 0.01678 0.00541 19 2S 0.61333 -0.57153 -0.52075 0.31068 -0.04770 20 2PX -0.00118 0.09443 -0.08284 -0.03942 0.08589 21 2PY 0.02384 0.04840 -0.07988 -0.04726 0.00295 22 2PZ -0.10719 0.06762 0.12570 -0.01132 -0.04274 23 3S -1.49626 2.02977 0.49121 -1.19990 -0.35482 24 3PX -0.22119 0.07810 0.07501 0.15596 -0.11390 25 3PY 0.01802 -0.43306 -0.44634 0.49940 0.22974 26 3PZ 0.80738 -0.66604 -0.71229 0.13093 0.27202 27 4XX -0.06413 -0.00275 0.05670 -0.03973 -0.01706 28 4YY 0.09269 -0.08664 -0.01250 0.03471 0.01678 29 4ZZ 0.05199 0.04620 -0.09576 0.04197 0.01213 30 4XY -0.06096 -0.01223 -0.00869 -0.01804 0.18919 31 4XZ 0.01244 0.09164 0.00414 0.05841 -0.02001 32 4YZ -0.06858 0.04533 -0.03178 -0.05680 0.04067 33 4 H 1S -0.06685 0.02352 -0.00042 0.14335 0.03187 34 2S -0.10088 -0.13425 0.07023 0.23465 -0.19835 35 5 C 1S 0.02390 -0.01641 0.01833 0.01679 0.00541 36 2S 0.61324 -0.57151 0.52062 0.31081 -0.04763 37 2PX -0.00118 0.09442 0.08286 -0.03940 0.08590 38 2PY -0.02383 -0.04840 -0.07990 0.04724 -0.00296 39 2PZ -0.10720 0.06762 -0.12570 -0.01136 -0.04274 40 3S -1.49580 2.02963 -0.49067 -1.19988 -0.35498 41 3PX -0.22091 0.07812 -0.07505 0.15595 -0.11390 42 3PY -0.01831 0.43311 -0.44613 -0.49962 -0.22974 43 3PZ 0.80692 -0.66610 0.71220 0.13113 0.27207 44 4XX -0.06411 -0.00275 -0.05668 -0.03974 -0.01706 45 4YY 0.09269 -0.08664 0.01249 0.03472 0.01678 46 4ZZ 0.05197 0.04620 0.09574 0.04200 0.01214 47 4XY 0.06095 0.01223 -0.00868 0.01804 -0.18919 48 4XZ 0.01242 0.09164 -0.00416 0.05840 -0.02001 49 4YZ 0.06859 -0.04533 -0.03180 0.05679 -0.04067 50 6 H 1S -0.06669 0.02354 0.00037 0.14336 0.03188 51 2S -0.10076 -0.13422 -0.07031 0.23462 -0.19834 52 7 C 1S -0.02613 0.01116 -0.01782 0.00830 -0.01584 53 2S -0.71912 0.35342 -0.09676 -0.23881 -0.28662 54 2PX 0.03798 -0.02364 0.04150 0.19688 0.09420 55 2PY 0.01563 -0.08427 -0.36458 -0.08727 -0.05889 56 2PZ 0.01833 0.12990 0.05231 0.00371 -0.00233 57 3S 2.62869 -1.37040 1.54067 0.84061 0.32972 58 3PX 0.13572 0.51942 -0.50204 -0.37209 -0.84955 59 3PY -0.53501 0.61775 1.79483 0.21523 0.43910 60 3PZ 0.01766 -1.01773 -0.33906 0.48055 0.45944 61 4XX -0.06082 0.07305 0.06560 0.07456 0.01664 62 4YY -0.02915 -0.00280 -0.12962 -0.07887 -0.01327 63 4ZZ 0.01704 -0.04520 0.02173 0.01900 -0.05539 64 4XY 0.08011 0.07727 0.03593 0.03457 0.02264 65 4XZ 0.02121 -0.05363 -0.08041 0.02137 -0.05965 66 4YZ 0.01580 0.00477 -0.06036 0.02434 -0.01915 67 8 H 1S 0.00012 -0.03105 -0.55094 -0.03709 -0.12747 68 2S -0.17422 -0.03156 -0.83479 -0.19215 -0.32437 69 9 C 1S 0.01418 0.02235 -0.00602 0.01870 -0.04902 70 2S 0.21035 0.30290 -0.01058 0.36902 -0.96936 71 2PX 0.03361 -0.03648 -0.14162 -0.17095 0.13046 72 2PY 0.02965 0.00849 -0.04946 -0.06098 0.07798 73 2PZ -0.12685 0.06872 -0.00224 -0.05193 0.01297 74 3S -1.18986 -0.93650 1.01397 -0.41051 2.19421 75 3PX 0.30261 -0.02694 0.52445 0.22445 -0.47494 76 3PY -0.30180 -0.40079 -1.11500 0.02482 0.22280 77 3PZ 0.06429 0.02496 0.52718 0.22103 0.13051 78 4XX 0.02142 -0.00011 -0.05953 -0.00527 -0.07388 79 4YY 0.02525 0.02762 0.02427 0.03867 -0.07956 80 4ZZ -0.01659 0.02668 0.03721 0.02613 -0.00714 81 4XY 0.01835 -0.07276 -0.06902 -0.03714 -0.04819 82 4XZ 0.05273 0.07043 -0.01252 0.03008 0.03743 83 4YZ -0.04177 0.06258 0.04142 0.04097 0.08914 84 10 H 1S 0.06450 0.12866 0.17818 0.07078 -0.15070 85 2S 0.33209 0.18830 0.22484 0.28373 -0.35288 86 11 H 1S 0.02884 0.16131 -0.06632 0.07842 -0.13014 87 2S -0.01151 0.14702 -0.12966 -0.11425 -0.16075 88 12 C 1S 0.01420 0.02235 0.00601 0.01870 -0.04902 89 2S 0.21056 0.30290 0.01053 0.36906 -0.96937 90 2PX 0.03370 -0.03648 0.14167 -0.17089 0.13047 91 2PY -0.02964 -0.00849 -0.04947 0.06096 -0.07798 92 2PZ -0.12685 0.06872 0.00225 -0.05193 0.01297 93 3S -1.19071 -0.93647 -1.01401 -0.41098 2.19418 94 3PX 0.30208 -0.02694 -0.52447 0.22424 -0.47497 95 3PY 0.30170 0.40082 -1.11496 -0.02522 -0.22288 96 3PZ 0.06414 0.02501 -0.52727 0.22083 0.13048 97 4XX 0.02147 -0.00011 0.05953 -0.00524 -0.07388 98 4YY 0.02526 0.02762 -0.02428 0.03866 -0.07956 99 4ZZ -0.01661 0.02668 -0.03722 0.02611 -0.00714 100 4XY -0.01835 0.07276 -0.06904 0.03712 0.04819 101 4XZ 0.05274 0.07043 0.01251 0.03009 0.03743 102 4YZ 0.04176 -0.06258 0.04144 -0.04095 -0.08914 103 13 H 1S 0.06449 0.12867 -0.17818 0.07072 -0.15072 104 2S 0.33226 0.18831 -0.22491 0.28367 -0.35290 105 14 H 1S 0.02902 0.16131 0.06630 0.07846 -0.13014 106 2S -0.01127 0.14702 0.12971 -0.11419 -0.16075 107 15 C 1S 0.05063 0.04542 0.00000 -0.00685 0.03633 108 2S 0.87588 0.75345 0.00003 -0.08778 0.59798 109 2PX -0.11709 0.34463 0.00002 -0.09733 -0.00333 110 2PY 0.00001 0.00000 0.00675 0.00000 0.00000 111 2PZ -0.02274 0.02049 0.00002 -0.08715 -0.07380 112 3S -2.31962 -1.17829 0.00006 -0.36689 -1.78692 113 3PX 0.08707 -0.64162 -0.00010 0.54336 0.05057 114 3PY -0.00003 0.00002 -0.26586 -0.00005 0.00000 115 3PZ -0.13223 -0.47384 -0.00011 0.59963 0.40777 116 4XX 0.05536 -0.03907 0.00000 0.03680 0.01963 117 4YY -0.00196 0.12106 -0.00001 0.04947 0.02425 118 4ZZ 0.07543 0.04281 0.00003 -0.15500 -0.00884 119 4XY -0.00001 0.00000 -0.05944 -0.00001 0.00000 120 4XZ -0.05652 0.00240 -0.00004 0.19160 0.07733 121 4YZ -0.00002 0.00000 0.00244 0.00000 0.00000 122 16 C 1S 0.00536 -0.01710 -0.00146 -0.00498 0.02015 123 2S -0.23025 -0.28818 0.11101 -0.48852 0.43057 124 2PX -0.05645 -0.12081 0.08465 -0.21184 0.16331 125 2PY 0.05447 0.03637 0.05693 -0.07062 0.09099 126 2PZ -0.07339 0.10672 0.11462 -0.00872 0.00457 127 3S 0.16467 0.69067 0.79557 1.20526 -0.74573 128 3PX -0.35105 -0.17836 -0.64178 0.21514 -0.61233 129 3PY -0.31120 -0.21037 -0.69910 0.42864 -0.38406 130 3PZ 0.20840 0.14091 -0.15472 0.11893 0.20895 131 4XX 0.05318 -0.12062 0.00897 0.04182 0.12063 132 4YY -0.05772 -0.04275 0.01390 -0.06659 0.00160 133 4ZZ 0.03349 0.11836 0.01401 0.02938 -0.04874 134 4XY 0.07115 -0.15503 0.02529 -0.04499 -0.06105 135 4XZ 0.01684 0.03246 -0.05193 0.03988 0.04158 136 4YZ 0.00688 -0.04089 0.03425 0.04258 -0.08095 137 17 C 1S 0.00535 -0.01710 0.00146 -0.00498 0.02015 138 2S -0.23002 -0.28814 -0.11088 -0.48854 0.43058 139 2PX -0.05633 -0.12080 -0.08459 -0.21186 0.16332 140 2PY -0.05436 -0.03638 0.05691 0.07065 -0.09099 141 2PZ -0.07342 0.10672 -0.11461 -0.00876 0.00456 142 3S 0.16399 0.69060 -0.79592 1.20499 -0.74582 143 3PX -0.35155 -0.17838 0.64175 0.21529 -0.61230 144 3PY 0.31067 0.21035 -0.69894 -0.42890 0.38398 145 3PZ 0.20889 0.14091 0.15466 0.11905 0.20896 146 4XX 0.05318 -0.12062 -0.00899 0.04182 0.12064 147 4YY -0.05771 -0.04275 -0.01388 -0.06659 0.00160 148 4ZZ 0.03350 0.11836 -0.01401 0.02937 -0.04873 149 4XY -0.07114 0.15503 0.02527 0.04500 0.06106 150 4XZ 0.01683 0.03245 0.05191 0.03990 0.04158 151 4YZ -0.00685 0.04089 0.03426 -0.04257 0.08095 152 18 H 1S 0.05303 0.12194 -0.00003 0.16504 0.20618 153 2S 0.61159 -0.21994 -0.00005 0.24015 0.34890 154 19 H 1S 0.16724 0.25411 0.02021 -0.01623 0.11050 155 2S 0.07268 -0.29673 0.10874 -0.38299 0.47284 156 20 H 1S 0.16738 0.25412 -0.02020 -0.01622 0.11050 157 2S 0.07273 -0.29672 -0.10865 -0.38301 0.47284 158 21 H 1S 0.16667 0.22324 0.00002 -0.12539 0.12364 159 2S 0.51407 0.49404 0.00002 -0.09541 0.08455 160 22 O 1S -0.00417 0.01612 -0.00638 0.01209 -0.00475 161 2S -0.04559 0.24910 -0.15113 0.18123 0.06210 162 2PX -0.02101 0.03504 -0.11342 0.34432 0.23142 163 2PY 0.18065 0.22610 -0.00440 -0.16831 0.01176 164 2PZ -0.28033 0.00792 0.15121 0.08420 -0.01733 165 3S 0.21290 -0.51392 0.36262 -0.54495 0.13785 166 3PX -0.14451 -0.12322 0.29690 -0.84843 -0.51278 167 3PY -0.24933 -0.40873 0.07875 0.32534 0.05825 168 3PZ 0.54049 0.14918 -0.39949 -0.11816 0.15633 169 4XX -0.06463 0.12335 -0.06966 0.09348 -0.03393 170 4YY 0.07728 0.05729 -0.04510 -0.05486 -0.00716 171 4ZZ -0.07166 0.02851 -0.00453 0.13588 0.05863 172 4XY -0.00373 -0.05025 -0.00663 0.04425 0.01199 173 4XZ 0.00250 -0.04167 0.02789 -0.01486 -0.04834 174 4YZ -0.04538 0.06531 0.05940 0.07816 -0.00517 175 23 O 1S -0.00418 0.01613 0.00638 0.01209 -0.00475 176 2S -0.04570 0.24911 0.15107 0.18127 0.06211 177 2PX -0.02095 0.03502 0.11330 0.34436 0.23142 178 2PY -0.18071 -0.22610 -0.00447 0.16830 -0.01176 179 2PZ -0.28031 0.00792 -0.15122 0.08416 -0.01734 180 3S 0.21340 -0.51394 -0.36242 -0.54500 0.13783 181 3PX -0.14448 -0.12318 -0.29660 -0.84851 -0.51279 182 3PY 0.24942 0.40873 0.07887 -0.32532 -0.05825 183 3PZ 0.54043 0.14917 0.39950 -0.11806 0.15634 184 4XX -0.06465 0.12335 0.06963 0.09350 -0.03392 185 4YY 0.07724 0.05729 0.04512 -0.05484 -0.00715 186 4ZZ -0.07171 0.02851 0.00448 0.13587 0.05863 187 4XY 0.00374 0.05025 -0.00661 -0.04425 -0.01198 188 4XZ 0.00250 -0.04167 -0.02789 -0.01487 -0.04835 189 4YZ 0.04540 -0.06531 0.05942 -0.07814 0.00517 116 117 118 119 120 V V V V V Eigenvalues -- 1.29743 1.34489 1.37464 1.43126 1.44011 1 1 C 1S -0.00896 0.00545 -0.00483 -0.00934 -0.00504 2 2S 0.12333 0.07175 -0.27547 -0.05897 0.19658 3 2PX -0.08663 -0.03755 0.02098 0.02356 -0.11922 4 2PY 0.07787 0.02731 -0.10098 0.05229 0.00595 5 2PZ 0.06811 -0.02265 -0.06260 -0.02062 -0.06516 6 3S 0.41044 -0.02925 1.29388 0.11280 -1.07017 7 3PX 0.11582 0.01349 -0.06888 -0.47160 0.23343 8 3PY 0.43998 0.27411 1.11999 -0.62436 -0.46290 9 3PZ -0.32209 0.26443 1.04439 0.50441 -0.14567 10 4XX 0.00026 -0.06393 -0.07050 -0.22709 -0.09241 11 4YY -0.00815 0.02820 0.02986 0.00475 -0.00432 12 4ZZ 0.00521 0.00092 0.06188 0.19502 0.06469 13 4XY 0.10480 -0.11326 0.05118 0.04283 0.09938 14 4XZ -0.00046 -0.09610 0.09701 0.01286 0.02404 15 4YZ 0.01795 0.00574 -0.03429 -0.08453 -0.00488 16 2 H 1S 0.08985 0.16026 0.15997 -0.17153 -0.03563 17 2S 0.10927 0.03519 0.22027 -0.27543 -0.02814 18 3 C 1S -0.03280 0.01439 0.00998 0.00445 -0.02444 19 2S -0.61716 0.43004 0.22945 -0.04606 -0.45447 20 2PX 0.19088 -0.05318 -0.01442 -0.06932 -0.07299 21 2PY 0.02112 0.07180 -0.06237 -0.07618 0.02353 22 2PZ -0.07665 -0.09546 -0.02906 0.01780 0.04659 23 3S 1.77005 -0.65570 -1.95510 -0.54706 2.27844 24 3PX -1.28880 -0.02657 -0.49794 0.21449 0.31898 25 3PY -0.23715 -0.15414 0.08947 0.60759 0.69665 26 3PZ 1.43610 0.41443 0.99858 -0.13135 -0.93638 27 4XX 0.04721 -0.17842 0.06860 0.02045 0.06736 28 4YY -0.01084 0.06603 0.00664 0.03008 -0.00346 29 4ZZ -0.11340 0.09986 -0.06344 -0.08076 -0.09295 30 4XY 0.00337 -0.00452 -0.01838 -0.08010 -0.00834 31 4XZ 0.02611 0.05206 -0.03989 -0.14427 -0.08115 32 4YZ 0.08353 0.01894 -0.01011 -0.02480 0.01492 33 4 H 1S -0.55996 -0.03817 -0.06764 0.16706 0.07163 34 2S -0.92305 -0.05333 -0.09114 0.19467 0.19188 35 5 C 1S 0.03280 0.01439 -0.00998 0.00446 0.02444 36 2S 0.61721 0.43006 -0.22946 -0.04594 0.45448 37 2PX -0.19089 -0.05317 0.01442 -0.06931 0.07300 38 2PY 0.02111 -0.07181 -0.06237 0.07619 0.02352 39 2PZ 0.07664 -0.09546 0.02906 0.01779 -0.04660 40 3S -1.77015 -0.65580 1.95512 -0.54770 -2.27836 41 3PX 1.28879 -0.02663 0.49794 0.21439 -0.31903 42 3PY -0.23712 0.15419 0.08948 -0.60736 0.69674 43 3PZ -1.43606 0.41454 -0.99859 -0.13111 0.93642 44 4XX -0.04722 -0.17842 -0.06859 0.02043 -0.06736 45 4YY 0.01085 0.06603 -0.00664 0.03009 0.00346 46 4ZZ 0.11341 0.09986 0.06343 -0.08074 0.09296 47 4XY 0.00338 0.00452 -0.01837 0.08010 -0.00836 48 4XZ -0.02611 0.05207 0.03989 -0.14425 0.08118 49 4YZ 0.08354 -0.01895 -0.01011 0.02481 0.01492 50 6 H 1S 0.55996 -0.03819 0.06764 0.16704 -0.07166 51 2S 0.92305 -0.05338 0.09114 0.19461 -0.19191 52 7 C 1S 0.00897 0.00545 0.00483 -0.00934 0.00504 53 2S -0.12335 0.07171 0.27547 -0.05902 -0.19658 54 2PX 0.08664 -0.03755 -0.02098 0.02358 0.11923 55 2PY 0.07788 -0.02732 -0.10098 -0.05228 0.00596 56 2PZ -0.06811 -0.02264 0.06260 -0.02061 0.06517 57 3S -0.41037 -0.02906 -1.29388 0.11311 1.07017 58 3PX -0.11582 0.01349 0.06886 -0.47161 -0.23335 59 3PY 0.43992 -0.27413 1.12001 0.62419 -0.46302 60 3PZ 0.32211 0.26438 -1.04438 0.50445 0.14558 61 4XX -0.00026 -0.06393 0.07050 -0.22707 0.09245 62 4YY 0.00815 0.02820 -0.02985 0.00475 0.00432 63 4ZZ -0.00521 0.00092 -0.06187 0.19500 -0.06473 64 4XY 0.10480 0.11327 0.05117 -0.04280 0.09939 65 4XZ 0.00046 -0.09611 -0.09700 0.01286 -0.02404 66 4YZ 0.01795 -0.00575 -0.03430 0.08453 -0.00489 67 8 H 1S -0.08984 0.16025 -0.15998 -0.17152 0.03566 68 2S -0.10926 0.03517 -0.22026 -0.27541 0.02819 69 9 C 1S 0.00561 -0.01504 -0.00208 -0.01930 -0.00106 70 2S 0.20259 -0.34591 -0.06975 -0.27306 -0.01191 71 2PX 0.04329 0.02098 -0.08280 0.11870 -0.04892 72 2PY 0.02635 0.01457 0.00238 0.05476 -0.03057 73 2PZ 0.15778 -0.07927 0.01272 0.10866 -0.07554 74 3S -0.22394 0.62523 0.75144 0.90879 -0.14374 75 3PX -0.66077 -0.02922 0.46727 -0.48945 0.39990 76 3PY 0.03029 0.11451 -0.72876 0.07936 0.10904 77 3PZ -0.65798 0.18194 0.29905 -0.13128 0.32007 78 4XX 0.07869 0.01983 -0.03933 0.19901 -0.07241 79 4YY 0.01517 -0.01403 0.01423 -0.03550 0.00860 80 4ZZ -0.06173 -0.04570 0.03967 -0.18454 0.05371 81 4XY -0.00907 -0.09320 -0.05534 -0.10492 0.00633 82 4XZ 0.04583 0.07847 -0.01902 0.02123 0.01060 83 4YZ 0.01437 -0.00005 0.02093 -0.20755 0.04428 84 10 H 1S -0.12167 -0.05121 0.10312 -0.11374 0.07972 85 2S -0.08689 0.03315 -0.01504 -0.17786 0.06757 86 11 H 1S 0.16703 -0.06015 -0.08239 -0.06636 -0.06503 87 2S 0.31900 -0.18759 -0.10513 0.15626 -0.17286 88 12 C 1S -0.00561 -0.01503 0.00208 -0.01930 0.00106 89 2S -0.20259 -0.34590 0.06975 -0.27308 0.01197 90 2PX -0.04329 0.02099 0.08280 0.11870 0.04889 91 2PY 0.02635 -0.01457 0.00239 -0.05476 -0.03056 92 2PZ -0.15779 -0.07926 -0.01271 0.10867 0.07552 93 3S 0.22392 0.62522 -0.75145 0.90896 0.14357 94 3PX 0.66078 -0.02929 -0.46727 -0.48953 -0.39981 95 3PY 0.03029 -0.11457 -0.72876 -0.07934 0.10905 96 3PZ 0.65799 0.18190 -0.29906 -0.13131 -0.32004 97 4XX -0.07870 0.01984 0.03933 0.19902 0.07237 98 4YY -0.01517 -0.01403 -0.01423 -0.03550 -0.00859 99 4ZZ 0.06174 -0.04570 -0.03967 -0.18455 -0.05368 100 4XY -0.00908 0.09320 -0.05534 0.10493 0.00631 101 4XZ -0.04583 0.07847 0.01902 0.02122 -0.01060 102 4YZ 0.01437 0.00006 0.02094 0.20756 0.04424 103 13 H 1S 0.12167 -0.05122 -0.10312 -0.11376 -0.07970 104 2S 0.08690 0.03313 0.01504 -0.17788 -0.06754 105 14 H 1S -0.16703 -0.06014 0.08239 -0.06636 0.06504 106 2S -0.31901 -0.18757 0.10513 0.15628 0.17283 107 15 C 1S 0.00000 -0.03038 0.00000 0.00971 0.00000 108 2S -0.00002 -0.60721 0.00000 0.11403 0.00000 109 2PX -0.00001 -0.04905 0.00000 0.02165 0.00000 110 2PY -0.05370 0.00000 0.22291 0.00000 0.04005 111 2PZ 0.00000 0.00513 0.00000 -0.02160 0.00000 112 3S 0.00004 1.60269 -0.00001 -0.31413 0.00000 113 3PX 0.00001 -0.01444 0.00000 -0.03744 0.00001 114 3PY 0.11058 0.00002 1.23007 0.00001 0.11976 115 3PZ 0.00000 -0.43551 0.00001 0.08740 0.00000 116 4XX 0.00000 -0.12478 0.00000 0.05228 0.00000 117 4YY 0.00000 0.11805 0.00000 0.03366 -0.00001 118 4ZZ 0.00000 -0.02303 0.00000 -0.07295 0.00001 119 4XY -0.00423 0.00000 0.09880 0.00003 0.34782 120 4XZ 0.00000 0.13124 0.00000 0.07216 0.00000 121 4YZ 0.02863 0.00000 -0.18269 0.00003 0.38339 122 16 C 1S -0.02442 -0.01315 -0.02072 0.00131 0.00456 123 2S -0.53185 -0.25775 -0.05707 0.07832 -0.11220 124 2PX 0.01773 -0.01791 0.03063 0.09161 -0.08524 125 2PY -0.04239 -0.01975 -0.00385 0.03846 0.03169 126 2PZ -0.18558 -0.11032 0.02816 -0.06048 -0.05864 127 3S 2.24020 0.31902 0.82264 -0.05204 0.20053 128 3PX -0.77780 -0.05300 0.55852 -0.35289 0.33628 129 3PY -0.96111 0.04360 -1.80930 -0.13221 -0.67396 130 3PZ 1.10267 0.16082 -0.26260 0.23284 0.47727 131 4XX -0.08771 -0.08389 -0.17005 -0.22110 0.11270 132 4YY 0.00847 0.01399 0.01962 0.00072 0.00501 133 4ZZ 0.07298 0.00540 0.08916 0.22698 -0.10915 134 4XY 0.00465 -0.25616 0.02013 -0.01869 0.04094 135 4XZ 0.03730 0.10685 0.00156 -0.03220 0.06778 136 4YZ -0.00440 -0.11264 -0.02279 0.05821 -0.06931 137 17 C 1S 0.02442 -0.01315 0.02072 0.00131 -0.00456 138 2S 0.53183 -0.25776 0.05709 0.07836 0.11218 139 2PX -0.01774 -0.01791 -0.03063 0.09163 0.08522 140 2PY -0.04238 0.01976 -0.00386 -0.03845 0.03171 141 2PZ 0.18556 -0.11033 -0.02815 -0.06046 0.05865 142 3S -2.24015 0.31902 -0.82267 -0.05215 -0.20050 143 3PX 0.77781 -0.05300 -0.55852 -0.35292 -0.33619 144 3PY -0.96112 -0.04366 -1.80929 0.13209 -0.67400 145 3PZ -1.10268 0.16085 0.26256 0.23272 -0.47733 146 4XX 0.08771 -0.08390 0.17005 -0.22113 -0.11265 147 4YY -0.00847 0.01399 -0.01962 0.00072 -0.00501 148 4ZZ -0.07298 0.00541 -0.08916 0.22701 0.10910 149 4XY 0.00465 0.25616 0.02012 0.01870 0.04093 150 4XZ -0.03730 0.10685 -0.00157 -0.03222 -0.06777 151 4YZ -0.00440 0.11263 -0.02279 -0.05823 -0.06931 152 18 H 1S -0.00001 -0.22284 0.00000 0.02636 0.00000 153 2S 0.00000 -0.26003 0.00000 -0.01616 0.00001 154 19 H 1S 0.19582 0.02767 0.12708 0.05045 0.14093 155 2S 0.28934 -0.00195 0.21882 0.16070 0.31681 156 20 H 1S -0.19583 0.02767 -0.12708 0.05043 -0.14095 157 2S -0.28935 -0.00195 -0.21882 0.16064 -0.31685 158 21 H 1S 0.00000 -0.09041 0.00000 0.00822 0.00000 159 2S 0.00000 -0.04233 0.00000 0.09270 -0.00001 160 22 O 1S -0.01063 0.02159 -0.00672 0.00884 0.00820 161 2S -0.04454 0.12583 -0.02788 0.12534 0.14968 162 2PX 0.12146 -0.20699 0.36740 0.06668 -0.01126 163 2PY 0.06213 -0.05940 -0.17796 0.00939 0.03239 164 2PZ 0.14378 -0.10071 -0.31201 -0.02711 -0.14429 165 3S 0.79617 -0.80977 0.06021 -0.37213 -0.36265 166 3PX 0.04967 0.43737 -1.20306 -0.22403 -0.03795 167 3PY 0.01549 -0.09393 0.65541 -0.04540 0.00759 168 3PZ -0.24644 0.11752 0.99117 0.01461 0.42755 169 4XX -0.04129 0.08613 -0.03469 0.21264 0.28954 170 4YY 0.01046 -0.11501 -0.11860 -0.02373 0.03048 171 4ZZ -0.03176 0.19943 0.11189 -0.06800 -0.20058 172 4XY 0.04241 -0.12335 0.05229 0.04047 -0.14852 173 4XZ -0.08900 0.00080 -0.05592 0.07702 0.00835 174 4YZ -0.00081 0.02592 -0.08077 0.13226 -0.13410 175 23 O 1S 0.01063 0.02159 0.00672 0.00884 -0.00820 176 2S 0.04453 0.12585 0.02787 0.12532 -0.14971 177 2PX -0.12146 -0.20700 -0.36740 0.06668 0.01126 178 2PY 0.06214 0.05939 -0.17797 -0.00938 0.03239 179 2PZ -0.14379 -0.10070 0.31201 -0.02709 0.14430 180 3S -0.79619 -0.80982 -0.06019 -0.37212 0.36275 181 3PX -0.04968 0.43740 1.20306 -0.22405 0.03797 182 3PY 0.01546 0.09397 0.65543 0.04540 0.00757 183 3PZ 0.24645 0.11750 -0.99117 0.01456 -0.42756 184 4XX 0.04129 0.08613 0.03469 0.21259 -0.28958 185 4YY -0.01046 -0.11500 0.11861 -0.02373 -0.03047 186 4ZZ 0.03176 0.19943 -0.11190 -0.06796 0.20058 187 4XY 0.04241 0.12335 0.05228 -0.04049 -0.14851 188 4XZ 0.08900 0.00079 0.05593 0.07702 -0.00836 189 4YZ -0.00081 -0.02593 -0.08077 -0.13228 -0.13407 121 122 123 124 125 V V V V V Eigenvalues -- 1.46359 1.47632 1.48044 1.54389 1.58075 1 1 C 1S -0.03859 0.00363 -0.02069 -0.00743 0.01579 2 2S -0.42678 -0.22213 -0.20152 0.08545 0.40602 3 2PX 0.03743 0.02693 0.02514 0.02081 -0.17055 4 2PY 0.05900 -0.12207 -0.08649 0.01775 0.01029 5 2PZ 0.04800 0.19250 0.06466 -0.00160 0.00524 6 3S 1.67844 1.92677 0.66621 -0.31069 -0.20262 7 3PX 0.18917 0.58992 0.35977 -0.63007 0.07974 8 3PY -0.38119 1.94902 0.46265 -0.47240 0.35506 9 3PZ -0.14072 -0.27199 -0.46839 0.46779 0.20969 10 4XX -0.09074 0.04647 0.01987 -0.04878 -0.12724 11 4YY 0.00775 0.10937 0.11047 0.05340 0.04545 12 4ZZ 0.04613 -0.09426 -0.15638 -0.00770 0.05315 13 4XY -0.09410 -0.23787 -0.17873 -0.10051 0.07680 14 4XZ -0.10394 -0.00940 -0.13544 -0.01139 -0.02452 15 4YZ -0.16458 -0.01429 -0.04218 -0.02854 0.10242 16 2 H 1S -0.22792 0.27583 -0.03944 -0.14355 0.03903 17 2S -0.32220 0.51736 0.14676 -0.12429 0.21252 18 3 C 1S -0.00191 0.03944 -0.00297 0.00011 0.01758 19 2S -0.19663 0.59464 0.04298 -0.17715 0.53596 20 2PX -0.10333 0.11987 0.03122 0.05549 -0.06326 21 2PY -0.10831 -0.04945 0.03944 -0.07646 0.01520 22 2PZ 0.12231 -0.04211 0.01832 0.20754 -0.08599 23 3S -0.33133 -4.11261 0.26593 -0.31120 -2.03261 24 3PX 0.12855 -1.09224 -0.21944 0.16461 -0.40196 25 3PY 0.56952 -2.30228 -0.42442 0.51320 -1.01545 26 3PZ -0.31556 1.88476 0.21416 -0.31792 1.08733 27 4XX 0.03185 -0.09475 -0.20146 -0.12385 -0.09096 28 4YY -0.01341 -0.01551 0.03579 -0.06574 -0.00587 29 4ZZ -0.01719 0.13130 0.16437 0.22283 0.04770 30 4XY 0.26335 -0.02519 0.18756 -0.33315 -0.03740 31 4XZ 0.01936 0.14746 0.16888 0.10029 -0.10100 32 4YZ 0.05007 -0.02572 0.00518 -0.27969 0.01787 33 4 H 1S 0.10438 -0.33230 -0.19871 0.04205 -0.22023 34 2S 0.30186 -0.70300 -0.16560 0.27139 -0.33565 35 5 C 1S -0.00190 -0.03944 -0.00295 0.00011 -0.01758 36 2S -0.19648 -0.59467 0.04318 -0.17714 -0.53597 37 2PX -0.10331 -0.11988 0.03126 0.05549 0.06326 38 2PY 0.10831 -0.04945 -0.03943 0.07646 0.01520 39 2PZ 0.12230 0.04214 0.01831 0.20754 0.08599 40 3S -0.33229 4.11262 0.26459 -0.31125 2.03261 41 3PX 0.12834 1.09222 -0.21980 0.16459 0.40198 42 3PY -0.56903 -2.30223 0.42516 -0.51317 -1.01546 43 3PZ -0.31516 -1.88478 0.21478 -0.31789 -1.08736 44 4XX 0.03184 0.09470 -0.20148 -0.12386 0.09097 45 4YY -0.01342 0.01552 0.03579 -0.06574 0.00586 46 4ZZ -0.01716 -0.13126 0.16441 0.22284 -0.04770 47 4XY -0.26334 -0.02530 -0.18755 0.33315 -0.03740 48 4XZ 0.01939 -0.14741 0.16892 0.10029 0.10100 49 4YZ -0.05007 -0.02573 -0.00517 0.27968 0.01788 50 6 H 1S 0.10432 0.33226 -0.19882 0.04204 0.22023 51 2S 0.30172 0.70301 -0.16582 0.27138 0.33566 52 7 C 1S -0.03859 -0.00365 -0.02069 -0.00743 -0.01579 53 2S -0.42683 0.22199 -0.20159 0.08547 -0.40600 54 2PX 0.03743 -0.02692 0.02514 0.02080 0.17055 55 2PY -0.05898 -0.12206 0.08653 -0.01776 0.01029 56 2PZ 0.04804 -0.19248 0.06472 -0.00160 -0.00524 57 3S 1.67889 -1.92625 0.66686 -0.31067 0.20257 58 3PX 0.18929 -0.58980 0.35997 -0.63006 -0.07976 59 3PY 0.38081 1.94895 -0.46327 0.47238 0.35508 60 3PZ -0.14076 0.27186 -0.46848 0.46781 -0.20967 61 4XX -0.09073 -0.04649 0.01988 -0.04879 0.12724 62 4YY 0.00776 -0.10933 0.11050 0.05340 -0.04545 63 4ZZ 0.04612 0.09423 -0.15641 -0.00769 -0.05315 64 4XY 0.09415 -0.23780 0.17880 0.10050 0.07681 65 4XZ -0.10394 0.00933 -0.13544 -0.01139 0.02452 66 4YZ 0.16457 -0.01424 0.04218 0.02854 0.10244 67 8 H 1S -0.22787 -0.27589 -0.03936 -0.14355 -0.03903 68 2S -0.32211 -0.51738 0.14692 -0.12429 -0.21252 69 9 C 1S 0.04090 -0.01482 0.01349 -0.01630 0.02508 70 2S 0.58533 -0.20311 -0.01270 -0.23643 0.30235 71 2PX -0.03148 -0.00620 0.10821 -0.05295 0.07018 72 2PY -0.06282 -0.01579 0.03203 0.05043 0.01589 73 2PZ 0.03447 0.11460 -0.08732 0.05842 0.07866 74 3S -1.51764 1.92949 -0.76008 1.02509 -1.04036 75 3PX 0.20186 -0.70742 0.13888 -0.27627 -0.42268 76 3PY -0.33498 -0.20237 -0.26529 0.17686 0.06144 77 3PZ -0.27894 -0.17935 -0.00158 0.05885 -0.54314 78 4XX 0.17133 0.06934 0.00024 -0.00387 0.05965 79 4YY 0.04051 -0.00900 0.00893 0.03967 0.00334 80 4ZZ -0.16551 -0.06291 0.01014 -0.04918 -0.04444 81 4XY -0.10173 -0.03806 0.08776 -0.17340 0.00073 82 4XZ -0.03015 -0.07609 -0.01342 0.10937 0.03412 83 4YZ -0.20407 -0.04446 -0.00581 -0.00418 0.00786 84 10 H 1S 0.15273 -0.14398 0.05661 -0.07744 -0.02207 85 2S 0.11691 -0.27311 0.12189 -0.12146 -0.00808 86 11 H 1S 0.21424 0.05214 0.00906 0.00303 0.19083 87 2S 0.14857 0.08450 0.04890 -0.04066 0.34339 88 12 C 1S 0.04090 0.01484 0.01349 -0.01630 -0.02508 89 2S 0.58529 0.20320 -0.01277 -0.23645 -0.30235 90 2PX -0.03148 0.00624 0.10820 -0.05295 -0.07018 91 2PY 0.06282 -0.01579 -0.03202 -0.05043 0.01589 92 2PZ 0.03449 -0.11462 -0.08728 0.05842 -0.07866 93 3S -1.51726 -1.92997 -0.75945 1.02514 1.04040 94 3PX 0.20170 0.70747 0.13865 -0.27627 0.42267 95 3PY 0.33501 -0.20221 0.26536 -0.17685 0.06143 96 3PZ -0.27897 0.17929 -0.00162 0.05884 0.54315 97 4XX 0.17134 -0.06930 0.00026 -0.00387 -0.05964 98 4YY 0.04051 0.00901 0.00892 0.03968 -0.00334 99 4ZZ -0.16552 0.06287 0.01013 -0.04918 0.04443 100 4XY 0.10174 -0.03806 -0.08775 0.17340 0.00074 101 4XZ -0.03017 0.07608 -0.01344 0.10937 -0.03412 102 4YZ 0.20408 -0.04441 0.00583 0.00418 0.00787 103 13 H 1S 0.15270 0.14402 0.05656 -0.07745 0.02207 104 2S 0.11686 0.27315 0.12180 -0.12146 0.00808 105 14 H 1S 0.21425 -0.05210 0.00908 0.00303 -0.19083 106 2S 0.14859 -0.08445 0.04893 -0.04066 -0.34339 107 15 C 1S -0.01853 0.00000 -0.01834 -0.01120 0.00000 108 2S -0.24059 -0.00005 -0.22876 -0.10011 0.00001 109 2PX -0.02428 0.00000 -0.02197 -0.00732 0.00000 110 2PY 0.00000 -0.02331 0.00000 0.00000 0.15037 111 2PZ -0.02459 -0.00001 -0.04451 -0.03858 0.00000 112 3S 0.82007 0.00019 0.82369 0.45629 -0.00002 113 3PX 0.18305 0.00005 0.27577 0.26564 0.00000 114 3PY 0.00000 -0.07035 0.00001 -0.00001 0.26753 115 3PZ -0.01426 0.00003 0.20570 0.13915 0.00001 116 4XX -0.05808 0.00000 0.05611 -0.04561 0.00000 117 4YY 0.02258 0.00000 0.02078 0.05053 0.00000 118 4ZZ 0.02426 -0.00001 -0.08382 -0.01713 0.00000 119 4XY -0.00002 0.16867 -0.00003 0.00000 0.04387 120 4XZ -0.01215 0.00001 0.03805 0.00676 0.00000 121 4YZ -0.00002 0.22680 -0.00003 0.00000 0.03129 122 16 C 1S 0.01781 0.01007 0.01184 0.01099 0.01993 123 2S 0.20609 0.46875 0.17443 0.32066 0.04553 124 2PX 0.01928 0.15396 0.04942 0.13036 -0.01493 125 2PY -0.01827 0.08488 -0.04745 0.01335 0.00321 126 2PZ 0.06303 0.04186 0.09652 0.12357 0.03548 127 3S -0.65847 -1.40309 -0.37389 -0.56691 0.69390 128 3PX 0.18705 0.15852 -0.00858 -0.04965 -0.95662 129 3PY -0.16018 0.16741 0.02576 -0.13128 -0.17221 130 3PZ -0.32328 -0.28417 -0.19669 -0.22566 0.41245 131 4XX 0.11108 -0.07245 -0.16803 0.06313 0.04960 132 4YY 0.04571 -0.01150 0.07062 0.08398 0.00110 133 4ZZ -0.15814 0.05539 0.06994 -0.19081 0.04432 134 4XY 0.00769 0.00272 0.17030 0.12009 -0.03160 135 4XZ 0.04482 -0.08383 -0.10248 -0.03790 0.01117 136 4YZ -0.09231 -0.03004 0.21924 0.02614 -0.04363 137 17 C 1S 0.01781 -0.01007 0.01185 0.01099 -0.01993 138 2S 0.20620 -0.46865 0.17457 0.32066 -0.04553 139 2PX 0.01932 -0.15393 0.04947 0.13036 0.01493 140 2PY 0.01825 0.08489 0.04742 -0.01335 0.00322 141 2PZ 0.06304 -0.04182 0.09654 0.12357 -0.03547 142 3S -0.65879 1.40284 -0.37431 -0.56685 -0.69389 143 3PX 0.18710 -0.15851 -0.00854 -0.04969 0.95662 144 3PY 0.16012 0.16745 -0.02580 0.13131 -0.17221 145 3PZ -0.32337 0.28408 -0.19678 -0.22564 -0.41246 146 4XX 0.11107 0.07241 -0.16805 0.06314 -0.04959 147 4YY 0.04570 0.01153 0.07063 0.08398 -0.00110 148 4ZZ -0.15813 -0.05539 0.06995 -0.19081 -0.04433 149 4XY -0.00769 0.00268 -0.17030 -0.12009 -0.03162 150 4XZ 0.04480 0.08381 -0.10251 -0.03790 -0.01116 151 4YZ 0.09232 -0.03008 -0.21924 -0.02613 -0.04365 152 18 H 1S -0.04653 -0.00001 -0.03967 0.02949 0.00000 153 2S -0.00253 0.00000 -0.00476 0.08087 0.00000 154 19 H 1S 0.03930 -0.01361 0.07708 0.06708 0.10840 155 2S -0.03345 0.06851 -0.09895 0.04357 0.07591 156 20 H 1S 0.03929 0.01365 0.07707 0.06709 -0.10839 157 2S -0.03345 -0.06853 -0.09893 0.04357 -0.07592 158 21 H 1S -0.07293 -0.00002 -0.11635 -0.09069 0.00000 159 2S -0.17990 -0.00005 -0.22849 -0.13926 0.00000 160 22 O 1S -0.00983 0.01627 -0.00077 -0.00087 -0.04378 161 2S -0.10348 0.25064 -0.00180 0.03188 -0.87048 162 2PX -0.04937 -0.00760 -0.01802 0.01946 -0.11793 163 2PY 0.03010 0.05434 0.01120 0.01472 -0.17910 164 2PZ 0.03392 -0.04756 0.07383 0.03341 -0.00756 165 3S 0.37168 -0.83815 -0.01381 0.00842 2.27298 166 3PX 0.35474 -0.08057 0.11584 0.10444 0.40710 167 3PY -0.07821 -0.18252 -0.05951 -0.07377 0.57714 168 3PZ -0.15959 0.20190 -0.29186 -0.14710 -0.11525 169 4XX -0.14756 0.09222 0.14989 -0.05950 -0.17315 170 4YY -0.02584 0.09913 -0.03954 0.01219 -0.34423 171 4ZZ 0.07545 0.00910 -0.11432 0.06077 -0.10592 172 4XY -0.05103 -0.15372 0.03250 -0.04631 -0.10535 173 4XZ -0.06035 -0.04148 0.08024 -0.06292 0.22306 174 4YZ -0.07992 -0.14345 0.11646 -0.05930 -0.06739 175 23 O 1S -0.00982 -0.01628 -0.00076 -0.00087 0.04378 176 2S -0.10344 -0.25065 -0.00172 0.03185 0.87048 177 2PX -0.04938 0.00759 -0.01802 0.01946 0.11794 178 2PY -0.03011 0.05433 -0.01122 -0.01472 -0.17910 179 2PZ 0.03390 0.04759 0.07382 0.03341 0.00756 180 3S 0.37154 0.83818 -0.01406 0.00850 -2.27296 181 3PX 0.35472 0.08066 0.11583 0.10445 -0.40712 182 3PY 0.07824 -0.18247 0.05957 0.07375 0.57713 183 3PZ -0.15954 -0.20201 -0.29181 -0.14711 0.11526 184 4XX -0.14754 -0.09219 0.14992 -0.05950 0.17314 185 4YY -0.02583 -0.09914 -0.03951 0.01218 0.34423 186 4ZZ 0.07544 -0.00912 -0.11432 0.06076 0.10592 187 4XY 0.05106 -0.15372 -0.03246 0.04630 -0.10535 188 4XZ -0.06035 0.04149 0.08023 -0.06291 -0.22306 189 4YZ 0.07995 -0.14348 -0.11641 0.05929 -0.06738 126 127 128 129 130 V V V V V Eigenvalues -- 1.63308 1.65283 1.65743 1.71052 1.72672 1 1 C 1S -0.03786 0.00224 -0.07569 -0.00670 0.00875 2 2S -0.55871 0.16049 -0.82055 -0.09202 -0.08758 3 2PX 0.03008 -0.01859 0.06130 -0.02517 -0.05372 4 2PY 0.01331 0.00465 0.03518 -0.10084 -0.00149 5 2PZ 0.05015 -0.10232 0.08835 -0.02786 0.06095 6 3S 2.70031 -1.97829 2.80758 0.32243 0.15654 7 3PX -0.23259 -0.29294 -0.27544 0.05213 -0.21711 8 3PY 0.59859 -1.22754 -0.35407 0.76338 0.29055 9 3PZ -0.05867 0.09016 -0.74083 -0.00440 0.00151 10 4XX -0.11772 0.09998 0.03429 0.01604 0.05285 11 4YY -0.08103 -0.00629 -0.04913 -0.00200 -0.09166 12 4ZZ 0.20811 -0.13954 -0.06754 0.00059 0.10087 13 4XY 0.10045 -0.04904 0.14279 -0.10138 0.05391 14 4XZ 0.19280 -0.16997 0.03271 0.07143 0.05212 15 4YZ -0.03204 -0.02896 0.13382 0.11160 -0.14206 16 2 H 1S -0.09975 -0.08273 -0.46145 0.09867 0.14118 17 2S -0.05911 -0.25338 -0.44933 0.35982 0.09594 18 3 C 1S 0.01513 -0.02557 -0.00458 -0.00741 0.01025 19 2S 0.29072 -0.51567 -0.02664 -0.06346 0.10074 20 2PX -0.03202 -0.01967 -0.04093 -0.08802 -0.02880 21 2PY 0.01189 -0.02405 -0.04873 0.07001 -0.04394 22 2PZ -0.07237 0.11101 0.08026 0.09062 -0.05379 23 3S -1.76094 3.05675 -0.25831 0.01867 -0.39678 24 3PX -0.37937 0.94063 0.08027 -0.05011 0.07525 25 3PY -0.14432 1.48859 0.21600 -0.29429 0.08654 26 3PZ 1.21775 -1.84680 0.09876 0.15554 0.17567 27 4XX 0.13581 -0.03514 -0.10327 0.11068 0.06010 28 4YY 0.01986 -0.00820 0.03729 -0.09611 0.13893 29 4ZZ -0.15318 0.06411 0.04280 -0.01864 -0.20320 30 4XY -0.07094 0.09310 -0.05327 0.06199 0.02252 31 4XZ -0.15960 0.10421 -0.09807 -0.20886 -0.03100 32 4YZ 0.02179 -0.00786 -0.14322 0.02301 0.01228 33 4 H 1S -0.05858 0.28601 -0.08727 -0.18706 0.06383 34 2S -0.26011 0.65740 0.07714 -0.06490 0.03372 35 5 C 1S -0.01513 0.02557 -0.00458 -0.00741 0.01024 36 2S -0.29072 0.51568 -0.02666 -0.06348 0.10072 37 2PX 0.03202 0.01966 -0.04093 -0.08802 -0.02880 38 2PY 0.01189 -0.02405 0.04873 -0.07001 0.04394 39 2PZ 0.07238 -0.11102 0.08027 0.09062 -0.05379 40 3S 1.76089 -3.05675 -0.25818 0.01880 -0.39656 41 3PX 0.37936 -0.94064 0.08030 -0.05008 0.07531 42 3PY -0.14431 1.48857 -0.21610 0.29425 -0.08656 43 3PZ -1.21773 1.84682 0.09871 0.15547 0.17553 44 4XX -0.13582 0.03514 -0.10326 0.11068 0.06010 45 4YY -0.01986 0.00820 0.03729 -0.09611 0.13893 46 4ZZ 0.15318 -0.06412 0.04279 -0.01863 -0.20320 47 4XY -0.07094 0.09310 0.05327 -0.06199 -0.02252 48 4XZ 0.15959 -0.10422 -0.09808 -0.20885 -0.03100 49 4YZ 0.02180 -0.00786 0.14321 -0.02301 -0.01228 50 6 H 1S 0.05857 -0.28602 -0.08726 -0.18706 0.06384 51 2S 0.26011 -0.65740 0.07716 -0.06488 0.03375 52 7 C 1S 0.03785 -0.00224 -0.07569 -0.00669 0.00875 53 2S 0.55865 -0.16052 -0.82058 -0.09199 -0.08752 54 2PX -0.03008 0.01859 0.06131 -0.02517 -0.05371 55 2PY 0.01331 0.00465 -0.03518 0.10084 0.00148 56 2PZ -0.05014 0.10232 0.08835 -0.02786 0.06094 57 3S -2.70011 1.97837 2.80767 0.32228 0.15635 58 3PX 0.23258 0.29295 -0.27547 0.05213 -0.21707 59 3PY 0.59858 -1.22752 0.35412 -0.76333 -0.29046 60 3PZ 0.05864 -0.09021 -0.74086 -0.00440 0.00144 61 4XX 0.11772 -0.09998 0.03429 0.01605 0.05285 62 4YY 0.08103 0.00628 -0.04913 -0.00199 -0.09165 63 4ZZ -0.20812 0.13953 -0.06754 0.00058 0.10086 64 4XY 0.10044 -0.04905 -0.14280 0.10138 -0.05391 65 4XZ -0.19281 0.16998 0.03271 0.07142 0.05212 66 4YZ -0.03205 -0.02897 -0.13381 -0.11160 0.14207 67 8 H 1S 0.09972 0.08272 -0.46146 0.09867 0.14117 68 2S 0.05909 0.25337 -0.44935 0.35982 0.09593 69 9 C 1S -0.02048 0.03140 0.03059 0.01019 -0.00485 70 2S -0.29070 0.42200 0.30371 0.15949 -0.04429 71 2PX -0.01829 -0.02359 0.06185 -0.07384 0.02487 72 2PY -0.02943 0.03942 0.00745 0.01731 -0.09675 73 2PZ 0.00129 -0.05413 -0.00344 0.08695 0.00206 74 3S 1.54255 -2.26410 -1.39756 -0.41013 0.24082 75 3PX -0.37147 0.65593 0.30153 0.21520 0.04471 76 3PY -0.19777 0.44137 -0.48147 0.07881 0.26594 77 3PZ -0.00158 0.22035 -0.12833 -0.25966 0.06357 78 4XX -0.02461 -0.01179 -0.11021 -0.10369 -0.00139 79 4YY 0.01562 -0.01786 0.03410 0.14718 -0.09813 80 4ZZ 0.01158 0.05225 0.10571 -0.03447 0.09445 81 4XY -0.01467 0.04920 0.18815 -0.17658 -0.10388 82 4XZ -0.03626 0.05473 -0.07722 0.21766 0.05833 83 4YZ 0.09337 -0.04904 0.04041 0.08380 0.20326 84 10 H 1S -0.14658 0.18588 0.14254 0.06189 0.03254 85 2S -0.10558 0.26019 0.06746 -0.12809 -0.06759 86 11 H 1S -0.01195 -0.03069 0.10059 0.04127 -0.07709 87 2S -0.05029 -0.04639 0.15692 0.01848 -0.04761 88 12 C 1S 0.02048 -0.03140 0.03059 0.01019 -0.00486 89 2S 0.29071 -0.42199 0.30369 0.15952 -0.04439 90 2PX 0.01830 0.02359 0.06185 -0.07384 0.02488 91 2PY -0.02942 0.03942 -0.00745 -0.01732 0.09675 92 2PZ -0.00129 0.05413 -0.00344 0.08694 0.00205 93 3S -1.54264 2.26405 -1.39747 -0.41027 0.24109 94 3PX 0.37149 -0.65592 0.30154 0.21523 0.04468 95 3PY -0.19774 0.44138 0.48147 -0.07883 -0.26588 96 3PZ 0.00156 -0.22035 -0.12831 -0.25966 0.06354 97 4XX 0.02461 0.01178 -0.11021 -0.10370 -0.00139 98 4YY -0.01563 0.01787 0.03409 0.14718 -0.09812 99 4ZZ -0.01157 -0.05224 0.10572 -0.03447 0.09444 100 4XY -0.01468 0.04919 -0.18815 0.17657 0.10389 101 4XZ 0.03625 -0.05473 -0.07722 0.21766 0.05834 102 4YZ 0.09337 -0.04904 -0.04042 -0.08379 -0.20326 103 13 H 1S 0.14659 -0.18588 0.14253 0.06190 0.03251 104 2S 0.10558 -0.26019 0.06746 -0.12808 -0.06761 105 14 H 1S 0.01196 0.03069 0.10058 0.04127 -0.07712 106 2S 0.05030 0.04639 0.15690 0.01848 -0.04762 107 15 C 1S 0.00000 0.00000 -0.04334 0.01433 -0.05711 108 2S -0.00001 0.00000 -0.43868 0.31480 -0.74146 109 2PX 0.00000 0.00000 0.00692 0.00171 0.06927 110 2PY -0.18002 0.02294 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.09973 -0.02442 -0.13086 112 3S 0.00005 0.00002 2.04933 -1.09846 3.44667 113 3PX 0.00001 0.00000 0.38456 -0.25982 0.59625 114 3PY -0.49187 0.06265 0.00002 -0.00001 0.00000 115 3PZ -0.00001 0.00000 -0.08462 0.52906 -0.47008 116 4XX 0.00000 0.00000 0.01573 -0.03705 -0.09960 117 4YY 0.00000 0.00000 0.06294 -0.05469 0.29682 118 4ZZ 0.00000 0.00000 -0.05269 0.08907 -0.16084 119 4XY 0.00588 0.13819 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.04995 0.19046 0.06642 121 4YZ 0.12925 0.09196 0.00000 0.00000 0.00001 122 16 C 1S -0.02904 -0.01224 0.04929 0.02589 0.02307 123 2S -0.18112 -0.37953 0.63661 0.26970 0.12322 124 2PX -0.05046 -0.15996 0.00294 0.01477 0.00168 125 2PY -0.12514 0.00079 0.07967 -0.06468 0.09287 126 2PZ 0.02919 -0.10132 0.04747 0.03401 0.01955 127 3S 0.25795 1.40284 -2.15224 -1.05376 -0.86112 128 3PX 0.63068 -0.05093 0.04992 0.26744 -0.01890 129 3PY 1.41029 -0.36319 -0.94326 -0.24938 -0.67221 130 3PZ -0.48339 0.18906 -0.44999 -0.20239 0.07674 131 4XX -0.13976 -0.20841 -0.12561 0.00392 0.05178 132 4YY 0.00282 -0.01065 0.02823 -0.03240 0.00602 133 4ZZ 0.06442 0.26003 0.11516 0.08830 -0.00691 134 4XY -0.13145 0.00650 -0.11831 0.12700 0.26551 135 4XZ -0.14269 -0.02773 0.00254 0.17500 0.15383 136 4YZ 0.09087 0.08468 -0.18764 0.09289 0.05871 137 17 C 1S 0.02904 0.01224 0.04929 0.02589 0.02307 138 2S 0.18114 0.37954 0.63659 0.26968 0.12324 139 2PX 0.05046 0.15995 0.00294 0.01477 0.00169 140 2PY -0.12515 0.00079 -0.07966 0.06468 -0.09287 141 2PZ -0.02919 0.10132 0.04747 0.03401 0.01954 142 3S -0.25803 -1.40292 -2.15222 -1.05364 -0.86108 143 3PX -0.63070 0.05093 0.04997 0.26740 -0.01904 144 3PY 1.41033 -0.36313 0.94316 0.24947 0.67227 145 3PZ 0.48340 -0.18907 -0.45001 -0.20236 0.07683 146 4XX 0.13975 0.20841 -0.12563 0.00392 0.05179 147 4YY -0.00283 0.01065 0.02822 -0.03239 0.00602 148 4ZZ -0.06441 -0.26002 0.11519 0.08830 -0.00691 149 4XY -0.13144 0.00651 0.11832 -0.12700 -0.26551 150 4XZ 0.14268 0.02774 0.00253 0.17500 0.15382 151 4YZ 0.09088 0.08468 0.18763 -0.09289 -0.05871 152 18 H 1S 0.00000 0.00000 -0.19307 0.06732 -0.25838 153 2S 0.00000 0.00000 -0.11808 0.14046 -0.28791 154 19 H 1S -0.35036 -0.11344 0.19974 0.16726 0.21297 155 2S -0.69418 -0.00053 0.30452 0.14976 0.32003 156 20 H 1S 0.35037 0.11346 0.19972 0.16727 0.21299 157 2S 0.69420 0.00055 0.30448 0.14978 0.32008 158 21 H 1S 0.00000 0.00000 -0.19431 -0.03643 -0.19796 159 2S -0.00001 0.00000 -0.26332 -0.06458 -0.33617 160 22 O 1S 0.00747 -0.01322 -0.00507 -0.04326 0.03280 161 2S 0.07648 -0.23130 -0.04814 -0.52484 0.54126 162 2PX -0.07032 -0.01721 -0.09560 -0.01540 -0.04335 163 2PY 0.03311 -0.04957 0.09398 0.01458 0.17543 164 2PZ 0.09633 0.06524 0.12558 0.05495 0.02422 165 3S -0.33363 0.69213 0.31051 1.86358 -1.65158 166 3PX 0.43813 0.18269 0.71709 0.23581 0.59170 167 3PY -0.34081 0.17930 -0.43413 0.37328 -0.95629 168 3PZ -0.33354 -0.07416 -0.57141 -0.24009 -0.46054 169 4XX -0.17530 -0.22731 -0.01341 -0.11511 0.11270 170 4YY 0.21377 -0.06349 -0.08755 -0.29615 0.15604 171 4ZZ 0.04474 0.12448 0.05977 0.03368 0.11199 172 4XY -0.06176 -0.14547 0.01011 -0.05920 -0.10063 173 4XZ 0.04711 -0.06960 0.04774 0.23551 -0.09716 174 4YZ -0.19941 -0.26937 0.08761 -0.01323 0.09881 175 23 O 1S -0.00747 0.01322 -0.00507 -0.04326 0.03280 176 2S -0.07648 0.23129 -0.04811 -0.52486 0.54122 177 2PX 0.07031 0.01720 -0.09560 -0.01540 -0.04335 178 2PY 0.03310 -0.04957 -0.09399 -0.01458 -0.17542 179 2PZ -0.09632 -0.06523 0.12559 0.05495 0.02421 180 3S 0.33361 -0.69208 0.31044 1.86365 -1.65145 181 3PX -0.43810 -0.18267 0.71710 0.23581 0.59171 182 3PY -0.34078 0.17931 0.43418 -0.37330 0.95627 183 3PZ 0.33352 0.07413 -0.57142 -0.24010 -0.46053 184 4XX 0.17531 0.22732 -0.01342 -0.11512 0.11269 185 4YY -0.21377 0.06348 -0.08753 -0.29617 0.15603 186 4ZZ -0.04475 -0.12448 0.05978 0.03369 0.11198 187 4XY -0.06176 -0.14546 -0.01010 0.05920 0.10064 188 4XZ -0.04711 0.06961 0.04773 0.23551 -0.09715 189 4YZ -0.19942 -0.26937 -0.08759 0.01322 -0.09881 131 132 133 134 135 V V V V V Eigenvalues -- 1.75630 1.76378 1.78708 1.85416 1.86719 1 1 C 1S 0.02972 0.00780 -0.01408 0.00015 -0.00119 2 2S 0.49137 0.38108 -0.11954 -0.18729 0.08860 3 2PX 0.06477 0.11720 0.10730 0.03814 0.06732 4 2PY 0.11779 0.14506 -0.01729 -0.06750 0.10978 5 2PZ -0.13185 -0.15672 -0.05682 0.06587 0.02064 6 3S -1.23801 -0.87708 0.62290 -0.33510 -0.11992 7 3PX 0.67236 -0.28819 -0.13567 -0.22860 -0.36272 8 3PY -0.75720 -0.94417 0.56893 -0.53537 -0.30329 9 3PZ -0.69045 0.04933 0.28702 -0.69403 0.00452 10 4XX 0.12815 0.01264 0.00670 -0.29620 0.04161 11 4YY 0.03012 -0.04424 0.02551 0.16234 -0.07595 12 4ZZ -0.10922 0.01977 -0.01645 0.14600 0.07398 13 4XY 0.09084 -0.16797 -0.10861 -0.06694 -0.12181 14 4XZ 0.04326 0.09484 0.09470 -0.16235 0.08255 15 4YZ -0.05102 0.05795 0.17807 -0.40539 -0.12629 16 2 H 1S -0.08178 -0.07600 0.05817 -0.17929 0.02816 17 2S -0.14081 -0.26691 0.14004 -0.17155 -0.11303 18 3 C 1S -0.02313 0.00056 0.00813 -0.01856 0.00394 19 2S -0.23309 0.09241 0.10269 -0.02211 0.02778 20 2PX -0.01441 0.03950 -0.08589 0.05058 -0.01020 21 2PY 0.00975 0.01922 0.12566 0.09450 -0.06230 22 2PZ -0.03798 -0.10123 0.08793 -0.05178 -0.02814 23 3S 2.08540 0.17838 -0.44225 1.29610 -0.18204 24 3PX 0.46441 0.20677 -0.06421 0.30962 0.15434 25 3PY 0.17685 0.17236 -0.26267 0.47877 0.26522 26 3PZ -1.35430 -0.33054 0.34108 -0.63401 -0.08128 27 4XX 0.06187 0.09334 0.05610 -0.08967 0.02751 28 4YY 0.00636 -0.09522 -0.08862 0.12903 0.08313 29 4ZZ -0.03644 -0.01074 0.05456 -0.00356 -0.12655 30 4XY -0.02840 -0.09483 0.12425 0.02654 -0.02732 31 4XZ 0.03802 0.08381 -0.16828 0.11308 0.08686 32 4YZ -0.02114 0.16546 -0.00876 0.02588 -0.02104 33 4 H 1S 0.11277 0.25238 -0.19336 0.13842 0.13862 34 2S 0.30655 0.10044 -0.09241 0.21650 0.10184 35 5 C 1S 0.02313 0.00055 0.00813 0.01856 0.00394 36 2S 0.23311 0.09237 0.10270 0.02212 0.02777 37 2PX 0.01442 0.03949 -0.08589 -0.05058 -0.01020 38 2PY 0.00976 -0.01922 -0.12566 0.09450 0.06229 39 2PZ 0.03796 -0.10123 0.08793 0.05177 -0.02814 40 3S -2.08537 0.17878 -0.44228 -1.29609 -0.18190 41 3PX -0.46436 0.20686 -0.06422 -0.30961 0.15438 42 3PY 0.17679 -0.17241 0.26266 0.47876 -0.26525 43 3PZ 1.35425 -0.33080 0.34111 0.63402 -0.08136 44 4XX -0.06186 0.09334 0.05610 0.08967 0.02751 45 4YY -0.00636 -0.09521 -0.08862 -0.12903 0.08313 46 4ZZ 0.03642 -0.01075 0.05456 0.00355 -0.12656 47 4XY -0.02838 0.09483 -0.12424 0.02655 0.02732 48 4XZ -0.03801 0.08382 -0.16828 -0.11308 0.08686 49 4YZ -0.02116 -0.16545 0.00876 0.02588 0.02104 50 6 H 1S -0.11273 0.25240 -0.19336 -0.13842 0.13864 51 2S -0.30653 0.10050 -0.09242 -0.21650 0.10186 52 7 C 1S -0.02972 0.00781 -0.01409 -0.00015 -0.00119 53 2S -0.49132 0.38118 -0.11955 0.18730 0.08861 54 2PX -0.06476 0.11721 0.10731 -0.03813 0.06732 55 2PY 0.11776 -0.14507 0.01729 -0.06751 -0.10979 56 2PZ 0.13183 -0.15675 -0.05682 -0.06586 0.02064 57 3S 1.23790 -0.87738 0.62293 0.33507 -0.12003 58 3PX -0.67242 -0.28810 -0.13569 0.22859 -0.36274 59 3PY -0.75705 0.94433 -0.56893 -0.53536 0.30336 60 3PZ 0.69042 0.04925 0.28703 0.69402 0.00448 61 4XX -0.12815 0.01266 0.00670 0.29620 0.04160 62 4YY -0.03013 -0.04424 0.02551 -0.16233 -0.07596 63 4ZZ 0.10923 0.01975 -0.01645 -0.14601 0.07400 64 4XY 0.09086 0.16795 0.10861 -0.06693 0.12181 65 4XZ -0.04324 0.09484 0.09470 0.16236 0.08255 66 4YZ -0.05102 -0.05794 -0.17806 -0.40538 0.12630 67 8 H 1S 0.08176 -0.07600 0.05816 0.17929 0.02816 68 2S 0.14076 -0.26693 0.14003 0.17154 -0.11305 69 9 C 1S -0.11940 -0.00968 0.00649 -0.01894 -0.00252 70 2S -1.51807 -0.23654 -0.00937 0.03063 -0.15028 71 2PX 0.17283 -0.03721 -0.06624 0.00082 0.01745 72 2PY -0.05917 0.20206 0.11781 -0.03576 0.06358 73 2PZ -0.03794 0.02759 0.04986 0.13606 0.02512 74 3S 4.86283 0.67930 -0.12408 0.12203 0.38880 75 3PX -0.42865 -0.14596 0.11821 -0.61161 -0.03838 76 3PY -0.99714 -0.28113 -0.03252 0.16163 -0.02124 77 3PZ 0.13976 0.18761 -0.19226 -1.32485 0.13199 78 4XX 0.02549 -0.05663 -0.14064 -0.19513 -0.02339 79 4YY 0.03279 0.16127 0.28466 0.04727 0.08092 80 4ZZ -0.11581 -0.08551 -0.14121 0.12639 -0.03638 81 4XY -0.13674 0.36196 -0.06091 0.00755 0.13157 82 4XZ 0.16468 -0.08256 0.21279 0.21269 0.05608 83 4YZ -0.01516 -0.21412 -0.06990 0.25419 0.03423 84 10 H 1S -0.37081 -0.02243 -0.00458 -0.34082 0.02863 85 2S -0.29022 -0.01850 -0.03809 -0.43365 -0.00628 86 11 H 1S -0.43948 -0.06682 0.04339 0.16859 -0.10099 87 2S -0.20370 -0.02900 -0.00371 0.32005 -0.01240 88 12 C 1S 0.11940 -0.00969 0.00649 0.01894 -0.00252 89 2S 1.51802 -0.23675 -0.00934 -0.03064 -0.15029 90 2PX -0.17283 -0.03718 -0.06624 -0.00082 0.01746 91 2PY -0.05920 -0.20206 -0.11781 -0.03576 -0.06358 92 2PZ 0.03794 0.02758 0.04986 -0.13606 0.02512 93 3S -4.86271 0.67996 -0.12417 -0.12200 0.38878 94 3PX 0.42864 -0.14600 0.11821 0.61160 -0.03843 95 3PY -0.99709 0.28127 0.03251 0.16162 0.02124 96 3PZ -0.13973 0.18765 -0.19228 1.32486 0.13191 97 4XX -0.02550 -0.05661 -0.14064 0.19513 -0.02339 98 4YY -0.03278 0.16126 0.28466 -0.04727 0.08092 99 4ZZ 0.11581 -0.08552 -0.14121 -0.12639 -0.03638 100 4XY -0.13679 -0.36194 0.06090 0.00755 -0.13158 101 4XZ -0.16469 -0.08254 0.21279 -0.21269 0.05609 102 4YZ -0.01515 0.21413 0.06991 0.25418 -0.03423 103 13 H 1S 0.37081 -0.02247 -0.00458 0.34082 0.02861 104 2S 0.29022 -0.01853 -0.03809 0.43365 -0.00630 105 14 H 1S 0.43947 -0.06689 0.04339 -0.16860 -0.10098 106 2S 0.20370 -0.02903 -0.00371 -0.32005 -0.01238 107 15 C 1S 0.00000 0.00626 -0.04571 0.00000 -0.03386 108 2S -0.00002 0.07891 -0.69064 -0.00002 -0.32414 109 2PX 0.00001 0.05935 -0.05877 0.00000 -0.07137 110 2PY 0.03809 -0.00001 0.00000 0.00960 -0.00001 111 2PZ -0.00001 -0.05752 -0.01960 0.00000 0.00127 112 3S 0.00012 0.17881 2.29770 0.00006 1.07576 113 3PX 0.00001 -0.09034 0.55991 0.00002 0.67954 114 3PY 0.02986 -0.00001 0.00001 0.01260 -0.00001 115 3PZ -0.00001 0.01059 -0.60061 -0.00001 0.04254 116 4XX -0.00001 -0.14176 0.13100 0.00001 0.26169 117 4YY 0.00003 0.24500 0.02661 -0.00001 -0.44383 118 4ZZ -0.00001 -0.09514 -0.13737 0.00000 0.21978 119 4XY -0.03017 0.00000 0.00000 -0.01174 0.00001 120 4XZ 0.00002 0.17242 -0.17319 -0.00001 -0.22756 121 4YZ 0.00423 0.00000 0.00000 -0.04275 0.00000 122 16 C 1S 0.03251 -0.00295 0.00619 -0.00556 0.01966 123 2S 0.39632 -0.05796 0.03058 -0.00271 0.30441 124 2PX 0.11019 0.08016 -0.05362 0.03879 -0.14781 125 2PY 0.03930 0.08313 0.00268 0.01451 0.04907 126 2PZ -0.07957 -0.02638 -0.02069 -0.02327 0.19094 127 3S -1.19308 -0.35812 0.21282 0.21495 -0.37988 128 3PX -1.18266 -0.00144 -0.10591 -0.34619 0.06287 129 3PY 0.01710 -0.53678 0.20161 -0.00247 -0.08746 130 3PZ 0.68760 0.23856 -0.02563 0.47496 -0.14228 131 4XX -0.02886 0.06334 0.00690 0.00792 -0.11114 132 4YY -0.00482 -0.02791 0.02218 -0.01083 0.14219 133 4ZZ 0.06597 -0.02802 -0.01869 -0.00018 -0.04263 134 4XY -0.05476 0.16189 -0.04369 -0.00001 -0.22628 135 4XZ -0.00749 0.09875 -0.07659 -0.00102 0.25861 136 4YZ -0.11178 -0.00542 -0.05146 -0.02858 0.22512 137 17 C 1S -0.03250 -0.00294 0.00619 0.00556 0.01966 138 2S -0.39629 -0.05791 0.03059 0.00273 0.30440 139 2PX -0.11017 0.08017 -0.05361 -0.03880 -0.14780 140 2PY 0.03928 -0.08314 -0.00268 0.01451 -0.04909 141 2PZ 0.07956 -0.02639 -0.02069 0.02328 0.19093 142 3S 1.19292 -0.35822 0.21278 -0.21497 -0.37983 143 3PX 1.18265 -0.00166 -0.10588 0.34620 0.06279 144 3PY 0.01725 0.53683 -0.20164 -0.00247 0.08744 145 3PZ -0.68757 0.23869 -0.02565 -0.47497 -0.14226 146 4XX 0.02887 0.06333 0.00690 -0.00792 -0.11114 147 4YY 0.00481 -0.02791 0.02218 0.01084 0.14219 148 4ZZ -0.06598 -0.02801 -0.01869 0.00018 -0.04263 149 4XY -0.05480 -0.16188 0.04370 0.00000 0.22625 150 4XZ 0.00752 0.09874 -0.07659 0.00103 0.25860 151 4YZ -0.11179 0.00544 0.05146 -0.02859 -0.22511 152 18 H 1S -0.00001 -0.00034 -0.22870 -0.00001 -0.09201 153 2S -0.00001 -0.05687 -0.16397 0.00000 0.16192 154 19 H 1S 0.23003 0.11861 -0.10838 0.05020 0.28301 155 2S 0.50993 0.31329 -0.03105 0.18232 -0.07295 156 20 H 1S -0.23000 0.11865 -0.10838 -0.05019 0.28299 157 2S -0.50986 0.31339 -0.03106 -0.18232 -0.07294 158 21 H 1S -0.00001 0.01039 -0.04113 -0.00001 -0.30860 159 2S -0.00001 0.02164 -0.11724 0.00000 -0.14912 160 22 O 1S -0.01105 -0.00111 0.03605 -0.00671 0.00859 161 2S -0.23856 0.03351 0.53957 -0.07429 0.24025 162 2PX -0.00678 0.01053 -0.00139 0.00231 0.05471 163 2PY -0.00693 0.06520 -0.00123 0.01639 0.05541 164 2PZ 0.02879 0.02567 -0.02701 0.00785 0.02030 165 3S 0.80364 -0.00447 -1.80079 0.40790 -0.60445 166 3PX 0.11706 0.18233 0.03964 0.09192 -0.15271 167 3PY 0.07797 -0.22689 -0.45830 0.02645 -0.21684 168 3PZ -0.11129 -0.21334 0.00721 -0.06000 -0.06269 169 4XX -0.10474 -0.02631 0.10930 0.02260 -0.00574 170 4YY -0.06240 -0.07192 0.28630 -0.05904 0.10197 171 4ZZ 0.01737 0.11652 -0.05053 -0.00993 0.05557 172 4XY -0.06002 -0.10453 0.12064 -0.00142 0.00926 173 4XZ 0.00355 -0.02992 -0.18242 0.01222 0.09893 174 4YZ -0.04482 0.04029 0.08412 0.02130 -0.13401 175 23 O 1S 0.01105 -0.00111 0.03605 0.00671 0.00859 176 2S 0.23860 0.03346 0.53959 0.07432 0.24024 177 2PX 0.00678 0.01053 -0.00138 -0.00231 0.05472 178 2PY -0.00695 -0.06520 0.00123 0.01639 -0.05543 179 2PZ -0.02879 0.02568 -0.02701 -0.00785 0.02030 180 3S -0.80373 -0.00430 -1.80084 -0.40797 -0.60436 181 3PX -0.11699 0.18235 0.03963 -0.09192 -0.15271 182 3PY 0.07806 0.22687 0.45831 0.02647 0.21685 183 3PZ 0.11122 -0.21335 0.00722 0.06000 -0.06271 184 4XX 0.10474 -0.02633 0.10931 -0.02260 -0.00573 185 4YY 0.06240 -0.07194 0.28631 0.05905 0.10192 186 4ZZ -0.01735 0.11652 -0.05053 0.00994 0.05560 187 4XY -0.06000 0.10454 -0.12064 -0.00142 -0.00924 188 4XZ -0.00356 -0.02992 -0.18242 -0.01222 0.09891 189 4YZ -0.04483 -0.04029 -0.08412 0.02131 0.13400 136 137 138 139 140 V V V V V Eigenvalues -- 1.89051 1.90424 1.93703 1.97110 1.98521 1 1 C 1S 0.00551 -0.00197 -0.00839 0.00254 0.03294 2 2S 0.08165 0.11458 -0.05063 0.27232 0.52049 3 2PX 0.04035 0.02905 -0.01704 -0.01378 -0.00722 4 2PY 0.08814 0.01548 -0.02841 0.12653 0.12701 5 2PZ 0.01140 0.05069 0.00610 0.12312 -0.05433 6 3S -0.14597 0.07991 0.38951 -0.42020 -1.68998 7 3PX -0.10210 -0.11233 0.12857 -0.00628 0.09522 8 3PY -0.20503 0.23553 0.07061 -0.07200 0.29709 9 3PZ -0.24450 0.21138 -0.09585 -0.25882 0.09167 10 4XX -0.00308 0.13782 -0.04604 -0.02534 0.08067 11 4YY -0.15920 0.01411 0.10206 0.03215 -0.41069 12 4ZZ 0.15404 -0.09286 -0.05848 0.04158 0.27217 13 4XY -0.02637 -0.03311 -0.00645 -0.17029 -0.14402 14 4XZ 0.02970 0.23843 0.03454 0.04937 -0.06352 15 4YZ 0.00676 -0.00944 0.04581 -0.27078 -0.15022 16 2 H 1S 0.09033 0.01118 -0.10165 0.09009 0.59770 17 2S -0.10349 0.10291 0.02381 -0.00311 0.13163 18 3 C 1S -0.00030 0.00748 0.00069 -0.00313 -0.00182 19 2S -0.01060 0.26887 -0.03610 -0.15761 -0.01283 20 2PX -0.01740 -0.00395 0.00684 0.02027 -0.00945 21 2PY 0.06901 0.06849 -0.05580 -0.12076 0.20179 22 2PZ 0.01006 -0.04638 0.00113 0.00861 0.04274 23 3S 0.21976 -0.46240 -0.02364 0.36816 0.05183 24 3PX 0.11761 -0.10750 -0.15329 -0.04171 0.21000 25 3PY -0.07617 -0.04165 -0.05996 0.08926 -0.44127 26 3PZ -0.09551 0.23134 0.16585 -0.01559 -0.57826 27 4XX 0.05514 0.19070 0.00221 0.01230 0.07485 28 4YY 0.00533 -0.18454 -0.02679 0.19347 0.05123 29 4ZZ -0.08180 0.06945 0.02610 -0.19993 -0.14484 30 4XY -0.05965 0.10857 -0.00276 0.05786 -0.08908 31 4XZ -0.05564 0.19282 -0.02371 0.04208 0.08978 32 4YZ 0.05768 -0.12001 -0.03367 -0.21510 0.16162 33 4 H 1S 0.04693 -0.06445 -0.09344 -0.09424 0.23740 34 2S -0.01064 -0.00728 -0.05303 -0.00717 0.03967 35 5 C 1S 0.00030 0.00748 -0.00069 -0.00313 0.00182 36 2S 0.01059 0.26887 0.03609 -0.15760 0.01283 37 2PX 0.01740 -0.00395 -0.00684 0.02027 0.00945 38 2PY 0.06902 -0.06849 -0.05580 0.12075 0.20180 39 2PZ -0.01006 -0.04638 -0.00112 0.00861 -0.04274 40 3S -0.21975 -0.46237 0.02365 0.36814 -0.05183 41 3PX -0.11759 -0.10749 0.15329 -0.04170 -0.21000 42 3PY -0.07620 0.04164 -0.05995 -0.08923 -0.44129 43 3PZ 0.09549 0.23132 -0.16586 -0.01561 0.57826 44 4XX -0.05516 0.19070 -0.00222 0.01230 -0.07484 45 4YY -0.00531 -0.18454 0.02680 0.19347 -0.05123 46 4ZZ 0.08178 0.06945 -0.02610 -0.19994 0.14483 47 4XY -0.05965 -0.10857 -0.00276 -0.05786 -0.08908 48 4XZ 0.05564 0.19282 0.02371 0.04208 -0.08977 49 4YZ 0.05767 0.12001 -0.03367 0.21509 0.16162 50 6 H 1S -0.04692 -0.06445 0.09344 -0.09423 -0.23739 51 2S 0.01064 -0.00728 0.05303 -0.00717 -0.03967 52 7 C 1S -0.00551 -0.00197 0.00839 0.00254 -0.03294 53 2S -0.08165 0.11460 0.05063 0.27235 -0.52048 54 2PX -0.04034 0.02904 0.01704 -0.01379 0.00722 55 2PY 0.08813 -0.01548 -0.02841 -0.12653 0.12700 56 2PZ -0.01141 0.05069 -0.00610 0.12311 0.05434 57 3S 0.14597 0.07981 -0.38953 -0.42030 1.68998 58 3PX 0.10208 -0.11232 -0.12856 -0.00626 -0.09521 59 3PY -0.20500 -0.23552 0.07061 0.07199 0.29709 60 3PZ 0.24450 0.21140 0.09585 -0.25881 -0.09166 61 4XX 0.00308 0.13782 0.04604 -0.02534 -0.08066 62 4YY 0.15919 0.01411 -0.10206 0.03214 0.41068 63 4ZZ -0.15402 -0.09287 0.05848 0.04160 -0.27218 64 4XY -0.02637 0.03310 -0.00645 0.17029 -0.14402 65 4XZ -0.02972 0.23842 -0.03455 0.04936 0.06352 66 4YZ 0.00677 0.00945 0.04581 0.27079 -0.15020 67 8 H 1S -0.09032 0.01118 0.10165 0.09011 -0.59770 68 2S 0.10347 0.10291 -0.02381 -0.00309 -0.13163 69 9 C 1S -0.00960 -0.02638 -0.00215 0.00671 -0.00625 70 2S -0.18996 0.13347 -0.08224 -0.13199 -0.09611 71 2PX 0.06409 -0.01604 0.01351 -0.01041 0.03495 72 2PY 0.02053 -0.11058 -0.03156 0.10291 0.10352 73 2PZ -0.00782 -0.00987 -0.01195 0.01932 0.01870 74 3S 0.43425 0.25947 0.31080 0.07503 0.26569 75 3PX -0.40964 0.01812 -0.05351 0.13356 -0.29553 76 3PY -0.12566 0.29051 0.12261 -0.11644 -0.70646 77 3PZ -0.23579 -0.10264 0.09644 0.17310 -0.28268 78 4XX 0.01399 0.19047 0.01154 -0.09970 -0.00940 79 4YY -0.01082 -0.34641 -0.00056 0.23054 -0.01941 80 4ZZ 0.00394 0.16539 -0.01142 -0.12171 0.05327 81 4XY 0.10573 0.00951 -0.06114 0.10948 0.24001 82 4XZ -0.05520 0.22559 0.00635 0.05955 -0.14096 83 4YZ 0.01203 -0.18000 0.03137 0.15590 -0.12788 84 10 H 1S -0.11445 -0.26864 0.00558 0.16577 -0.12221 85 2S -0.05127 -0.02332 -0.03375 0.00791 0.03146 86 11 H 1S 0.03978 -0.20385 -0.02112 -0.07854 0.08823 87 2S 0.11518 0.02209 -0.04763 -0.06917 0.22800 88 12 C 1S 0.00960 -0.02638 0.00215 0.00670 0.00625 89 2S 0.18994 0.13352 0.08223 -0.13199 0.09610 90 2PX -0.06408 -0.01605 -0.01351 -0.01041 -0.03495 91 2PY 0.02052 0.11058 -0.03156 -0.10292 0.10351 92 2PZ 0.00782 -0.00987 0.01195 0.01932 -0.01870 93 3S -0.43425 0.25932 -0.31080 0.07504 -0.26569 94 3PX 0.40964 0.01818 0.05351 0.13356 0.29554 95 3PY -0.12563 -0.29053 0.12262 0.11647 -0.70644 96 3PZ 0.23580 -0.10265 -0.09644 0.17309 0.28267 97 4XX -0.01401 0.19047 -0.01154 -0.09970 0.00939 98 4YY 0.01086 -0.34641 0.00056 0.23054 0.01943 99 4ZZ -0.00395 0.16539 0.01142 -0.12171 -0.05329 100 4XY 0.10572 -0.00951 -0.06114 -0.10950 0.24001 101 4XZ 0.05519 0.22560 -0.00636 0.05955 0.14096 102 4YZ 0.01201 0.18000 0.03137 -0.15588 -0.12787 103 13 H 1S 0.11447 -0.26863 -0.00558 0.16576 0.12222 104 2S 0.05126 -0.02332 0.03375 0.00791 -0.03146 105 14 H 1S -0.03977 -0.20385 0.02112 -0.07854 -0.08822 106 2S -0.11518 0.02209 0.04763 -0.06916 -0.22800 107 15 C 1S 0.00000 -0.01574 0.00000 -0.00536 0.00000 108 2S 0.00000 -0.14253 0.00000 0.08548 0.00000 109 2PX 0.00000 0.00064 0.00000 0.06925 0.00000 110 2PY 0.03102 0.00000 -0.35133 0.00000 -0.03413 111 2PZ 0.00000 -0.00915 0.00000 0.02612 0.00000 112 3S 0.00000 0.49565 0.00000 -0.22150 0.00003 113 3PX 0.00003 -0.03393 -0.00001 -0.18257 0.00000 114 3PY 0.14618 0.00001 0.26274 0.00000 0.07191 115 3PZ 0.00001 -0.16085 0.00000 0.12065 0.00000 116 4XX 0.00001 0.02381 0.00000 -0.16803 0.00000 117 4YY -0.00002 -0.04629 0.00001 0.00758 0.00000 118 4ZZ 0.00001 0.02673 -0.00001 0.14067 0.00001 119 4XY 0.05413 0.00001 0.55425 -0.00001 0.09341 120 4XZ -0.00001 0.03370 0.00001 0.09728 0.00001 121 4YZ -0.06919 0.00000 -0.45060 0.00000 -0.10983 122 16 C 1S -0.00348 0.00070 -0.00492 -0.00402 0.01353 123 2S -0.07542 0.25195 0.11731 0.15265 0.24556 124 2PX 0.01255 0.01379 -0.07999 0.03131 0.04036 125 2PY 0.18465 -0.00982 -0.04701 -0.14475 -0.01658 126 2PZ -0.01183 0.00930 0.05698 -0.04763 0.03075 127 3S -0.41288 -0.23473 -0.03650 0.15405 -0.15970 128 3PX -0.33808 0.07288 0.07324 0.11632 -0.42714 129 3PY 0.94838 0.07338 0.17316 0.47505 -0.66350 130 3PZ -0.26485 -0.16767 -0.02720 -0.25838 0.14446 131 4XX 0.03674 -0.11238 -0.03644 -0.03026 -0.05141 132 4YY -0.06209 -0.01232 0.08678 -0.14440 0.02651 133 4ZZ 0.02045 0.10244 -0.01315 0.19489 0.01991 134 4XY 0.26801 0.03952 -0.05307 0.05516 -0.12658 135 4XZ -0.17930 0.05318 0.11666 -0.13489 0.05970 136 4YZ -0.04244 -0.17482 -0.00060 -0.28982 -0.05723 137 17 C 1S 0.00348 0.00070 0.00492 -0.00402 -0.01353 138 2S 0.07541 0.25199 -0.11732 0.15270 -0.24553 139 2PX -0.01257 0.01379 0.07999 0.03131 -0.04036 140 2PY 0.18463 0.00984 -0.04700 0.14475 -0.01657 141 2PZ 0.01185 0.00930 -0.05698 -0.04762 -0.03075 142 3S 0.41289 -0.23481 0.03652 0.15389 0.15970 143 3PX 0.33807 0.07292 -0.07324 0.11634 0.42716 144 3PY 0.94842 -0.07330 0.17315 -0.47504 -0.66353 145 3PZ 0.26488 -0.16768 0.02720 -0.25840 -0.14450 146 4XX -0.03675 -0.11239 0.03645 -0.03027 0.05141 147 4YY 0.06213 -0.01232 -0.08679 -0.14441 -0.02651 148 4ZZ -0.02047 0.10244 0.01315 0.19490 -0.01990 149 4XY 0.26803 -0.03949 -0.05307 -0.05514 -0.12660 150 4XZ 0.17933 0.05319 -0.11667 -0.13489 -0.05970 151 4YZ -0.04247 0.17482 -0.00060 0.28982 -0.05721 152 18 H 1S 0.00000 -0.11098 0.00000 0.07162 -0.00001 153 2S 0.00001 -0.09804 0.00000 -0.06345 0.00000 154 19 H 1S -0.30666 -0.15515 -0.00009 -0.37402 0.21717 155 2S -0.23951 0.01154 -0.04302 -0.15627 0.20555 156 20 H 1S 0.30671 -0.15512 0.00008 -0.37400 -0.21721 157 2S 0.23951 0.01156 0.04302 -0.15626 -0.20556 158 21 H 1S -0.00001 -0.02462 0.00000 -0.09213 -0.00001 159 2S 0.00000 -0.01435 0.00000 -0.01810 0.00000 160 22 O 1S -0.01892 -0.00808 -0.02563 -0.00949 -0.00044 161 2S -0.03459 0.07614 0.16513 -0.07353 -0.03159 162 2PX 0.00783 0.02304 -0.19907 -0.00815 -0.03794 163 2PY 0.21119 0.02341 0.23275 -0.02870 -0.02757 164 2PZ 0.05693 -0.04400 0.16136 -0.01303 0.00364 165 3S 0.43428 -0.03185 0.04645 0.33577 0.08620 166 3PX 0.04880 0.11773 0.25674 0.04660 -0.01729 167 3PY -0.30366 -0.02343 -0.21484 0.22833 0.15573 168 3PZ -0.18533 0.02058 -0.19887 0.04562 0.03208 169 4XX 0.08911 -0.05326 0.07996 0.00595 -0.02556 170 4YY -0.44913 0.01490 -0.18454 -0.01276 0.09231 171 4ZZ 0.25661 0.04359 0.08518 -0.05366 -0.05793 172 4XY -0.25098 0.05006 0.17942 0.03900 0.10180 173 4XZ -0.17804 0.05470 0.08292 0.05673 0.07640 174 4YZ 0.11416 0.04835 -0.14700 -0.04457 -0.08080 175 23 O 1S 0.01892 -0.00807 0.02563 -0.00949 0.00044 176 2S 0.03460 0.07616 -0.16513 -0.07351 0.03161 177 2PX -0.00782 0.02304 0.19907 -0.00815 0.03794 178 2PY 0.21119 -0.02339 0.23275 0.02870 -0.02758 179 2PZ -0.05692 -0.04401 -0.16135 -0.01303 -0.00364 180 3S -0.43432 -0.03195 -0.04644 0.33570 -0.08623 181 3PX -0.04884 0.11770 -0.25673 0.04659 0.01729 182 3PY -0.30365 0.02341 -0.21485 -0.22832 0.15573 183 3PZ 0.18532 0.02061 0.19887 0.04564 -0.03207 184 4XX -0.08910 -0.05326 -0.07996 0.00596 0.02556 185 4YY 0.44913 0.01495 0.18454 -0.01274 -0.09230 186 4ZZ -0.25660 0.04356 -0.08518 -0.05367 0.05793 187 4XY -0.25097 -0.05008 0.17942 -0.03902 0.10180 188 4XZ 0.17804 0.05472 -0.08292 0.05673 -0.07638 189 4YZ 0.11419 -0.04834 -0.14700 0.04457 -0.08080 141 142 143 144 145 V V V V V Eigenvalues -- 1.99431 2.01700 2.02782 2.02907 2.07053 1 1 C 1S 0.02091 -0.01559 0.00067 -0.01101 -0.00303 2 2S -0.00832 -0.44153 -0.06052 0.21217 -0.33639 3 2PX -0.02886 -0.01310 -0.03157 0.15810 0.15079 4 2PY -0.08402 -0.07230 -0.01304 0.06008 -0.11780 5 2PZ -0.06382 0.04925 0.01822 -0.13480 -0.18023 6 3S -0.55181 1.12489 0.04746 -0.70368 0.28049 7 3PX 0.22151 -0.13574 -0.02099 -0.56025 -0.33055 8 3PY 0.05556 0.56659 -0.02207 -0.68087 0.13615 9 3PZ 0.22539 -0.11488 0.05922 0.02931 0.04903 10 4XX 0.02575 0.07964 0.03561 -0.21721 -0.23567 11 4YY -0.00048 -0.09179 0.01460 0.13855 0.01387 12 4ZZ -0.03563 0.04349 -0.03225 0.04523 0.19239 13 4XY 0.03328 -0.10595 -0.02812 -0.31366 -0.14782 14 4XZ -0.16108 -0.01336 -0.04870 0.11531 -0.00306 15 4YZ 0.06085 -0.10178 -0.01791 0.13288 -0.00605 16 2 H 1S 0.07674 0.07908 -0.00309 -0.16543 0.00186 17 2S 0.06450 0.09453 -0.03996 -0.16756 -0.05070 18 3 C 1S -0.00880 0.01724 0.00378 -0.01278 -0.00985 19 2S -0.11830 0.06642 0.08231 -0.56851 -0.21887 20 2PX 0.04113 0.06278 0.01983 -0.05480 -0.02111 21 2PY 0.02792 0.08314 0.03238 -0.09071 0.02172 22 2PZ 0.00682 -0.02315 -0.01111 0.17292 0.06343 23 3S 0.24538 -0.52669 -0.16701 1.98296 0.04888 24 3PX -0.05171 -0.10488 -0.00455 0.39513 0.17960 25 3PY -0.06049 -0.03426 0.02858 0.86898 0.03681 26 3PZ -0.19120 0.23398 0.00231 -0.94004 -0.31410 27 4XX -0.07154 0.29043 0.08319 0.01797 -0.12728 28 4YY -0.05804 -0.10164 -0.07647 -0.11568 -0.05730 29 4ZZ 0.11246 -0.10130 0.00659 0.11436 0.17796 30 4XY -0.09966 -0.13885 -0.06249 -0.05581 -0.09696 31 4XZ 0.05223 0.12096 0.06478 -0.06233 -0.08461 32 4YZ 0.12751 0.12914 0.01098 -0.09957 0.30205 33 4 H 1S 0.09353 0.19067 0.06301 -0.02349 0.16454 34 2S -0.03485 -0.08105 0.02426 0.31813 0.09418 35 5 C 1S -0.00880 0.01724 0.00379 0.01277 -0.00985 36 2S -0.11831 0.06651 0.08297 0.56840 -0.21888 37 2PX 0.04113 0.06279 0.01990 0.05477 -0.02111 38 2PY -0.02793 -0.08315 -0.03249 -0.09066 -0.02171 39 2PZ 0.00682 -0.02318 -0.01131 -0.17290 0.06343 40 3S 0.24542 -0.52701 -0.16930 -1.98265 0.04888 41 3PX -0.05169 -0.10494 -0.00500 -0.39511 0.17960 42 3PY 0.06049 0.03441 -0.02759 0.86901 -0.03682 43 3PZ -0.19124 0.23414 0.00339 0.93999 -0.31410 44 4XX -0.07154 0.29043 0.08316 -0.01812 -0.12729 45 4YY -0.05804 -0.10162 -0.07634 0.11578 -0.05729 46 4ZZ 0.11246 -0.10133 0.00645 -0.11434 0.17796 47 4XY 0.09967 0.13884 0.06243 -0.05590 0.09696 48 4XZ 0.05224 0.12097 0.06485 0.06223 -0.08461 49 4YZ -0.12751 -0.12916 -0.01109 -0.09954 -0.30205 50 6 H 1S 0.09354 0.19067 0.06304 0.02339 0.16453 51 2S -0.03484 -0.08110 0.02389 -0.31815 0.09419 52 7 C 1S 0.02091 -0.01559 0.00069 0.01101 -0.00303 53 2S -0.00829 -0.44156 -0.06077 -0.21203 -0.33640 54 2PX -0.02885 -0.01313 -0.03175 -0.15807 0.15079 55 2PY 0.08401 0.07231 0.01311 0.06006 0.11781 56 2PZ -0.06382 0.04927 0.01837 0.13477 -0.18023 57 3S -0.55191 1.12497 0.04829 0.70340 0.28051 58 3PX 0.22149 -0.13563 -0.02035 0.56032 -0.33055 59 3PY -0.05555 -0.56669 0.02129 -0.68078 -0.13615 60 3PZ 0.22539 -0.11489 0.05918 -0.02937 0.04903 61 4XX 0.02575 0.07967 0.03586 0.21717 -0.23568 62 4YY -0.00049 -0.09182 0.01444 -0.13856 0.01388 63 4ZZ -0.03562 0.04348 -0.03231 -0.04520 0.19239 64 4XY -0.03326 0.10589 0.02777 -0.31371 0.14781 65 4XZ -0.16108 -0.01339 -0.04883 -0.11526 -0.00307 66 4YZ -0.06084 0.10179 0.01807 0.13283 0.00605 67 8 H 1S 0.07676 0.07910 -0.00290 0.16543 0.00185 68 2S 0.06450 0.09456 -0.03977 0.16759 -0.05070 69 9 C 1S 0.00949 0.01248 -0.00617 0.01276 -0.00686 70 2S -0.08160 -0.02564 -0.13455 -0.43008 0.32516 71 2PX -0.00396 0.05975 0.05616 0.22476 -0.02672 72 2PY 0.01083 -0.01240 0.02053 -0.01872 -0.12094 73 2PZ -0.03041 -0.01151 -0.00947 -0.09470 0.08809 74 3S 0.08503 -0.39097 0.14820 0.00277 -0.11352 75 3PX -0.13890 0.17729 -0.21691 -0.61537 0.30837 76 3PY 0.00438 -0.01037 -0.04062 -0.06110 0.25583 77 3PZ -0.01404 0.06542 -0.01184 -0.42170 0.05452 78 4XX -0.03179 0.09679 0.04947 0.02753 0.15283 79 4YY 0.09118 0.06057 -0.01789 -0.10621 -0.22047 80 4ZZ -0.05026 -0.13447 -0.03566 0.11813 0.04221 81 4XY -0.12121 -0.00906 -0.04581 0.13304 0.18712 82 4XZ -0.20109 0.01483 -0.05074 -0.27436 0.20254 83 4YZ -0.03238 0.20653 -0.02750 0.26669 0.24687 84 10 H 1S 0.02078 0.21945 -0.03861 -0.04999 0.11529 85 2S -0.03170 0.02242 0.02432 -0.18046 -0.00345 86 11 H 1S 0.17294 -0.07600 0.03813 0.16346 -0.31938 87 2S -0.02185 0.00243 0.07093 0.17646 -0.01282 88 12 C 1S 0.00949 0.01248 -0.00619 -0.01276 -0.00686 89 2S -0.08161 -0.02557 -0.13406 0.43024 0.32516 90 2PX -0.00395 0.05971 0.05590 -0.22483 -0.02672 91 2PY -0.01084 0.01240 -0.02055 -0.01870 0.12094 92 2PZ -0.03041 -0.01150 -0.00936 0.09471 0.08809 93 3S 0.08504 -0.39098 0.14820 -0.00288 -0.11352 94 3PX -0.13894 0.17740 -0.21619 0.61558 0.30838 95 3PY -0.00434 0.01036 0.04054 -0.06114 -0.25583 96 3PZ -0.01408 0.06548 -0.01135 0.42171 0.05453 97 4XX -0.03180 0.09678 0.04944 -0.02760 0.15284 98 4YY 0.09118 0.06059 -0.01777 0.10622 -0.22048 99 4ZZ -0.05025 -0.13449 -0.03580 -0.11806 0.04220 100 4XY 0.12120 0.00908 0.04597 0.13299 -0.18711 101 4XZ -0.20110 0.01488 -0.05042 0.27440 0.20254 102 4YZ 0.03238 -0.20648 0.02781 0.26670 -0.24687 103 13 H 1S 0.02077 0.21946 -0.03855 0.05000 0.11529 104 2S -0.03171 0.02245 0.02453 0.18043 -0.00345 105 14 H 1S 0.17295 -0.07603 0.03794 -0.16349 -0.31938 106 2S -0.02183 0.00240 0.07072 -0.17654 -0.01282 107 15 C 1S -0.03454 0.01469 -0.05084 0.00003 -0.02308 108 2S -0.13512 0.10415 -0.09120 0.00004 -0.08913 109 2PX 0.05074 -0.07518 0.11918 -0.00006 0.01954 110 2PY 0.00000 0.00001 0.00004 0.06441 0.00000 111 2PZ -0.00094 -0.03325 -0.14993 0.00009 0.00127 112 3S 0.75038 -0.66018 1.60648 -0.00085 0.54196 113 3PX -0.12714 -0.70971 -0.08376 0.00011 0.44206 114 3PY 0.00000 0.00000 -0.00002 -0.03050 0.00000 115 3PZ -0.36962 -0.53852 -0.32848 0.00023 0.25004 116 4XX 0.14537 0.32246 0.15171 -0.00011 -0.11793 117 4YY -0.27916 -0.03753 -0.11973 0.00007 -0.08531 118 4ZZ 0.12592 -0.28997 0.01057 0.00002 0.19568 119 4XY 0.00000 -0.00001 -0.00006 -0.10091 0.00000 120 4XZ 0.10465 0.03871 0.28398 -0.00017 0.05882 121 4YZ 0.00000 0.00001 0.00001 0.02506 0.00000 122 16 C 1S -0.01174 0.00923 0.00852 -0.00580 0.00510 123 2S 0.15411 0.12464 0.29911 -0.18253 0.19557 124 2PX -0.15847 0.04957 0.04407 -0.02150 -0.02184 125 2PY -0.04552 0.06713 -0.26897 -0.00250 -0.05636 126 2PZ 0.04245 -0.01000 0.06907 -0.07021 0.03427 127 3S 0.66131 -0.57065 -0.21333 0.95231 -0.15051 128 3PX 0.31754 -0.13684 -0.18652 -0.59821 0.12887 129 3PY 0.65440 -0.22149 0.23975 -0.41230 0.18668 130 3PZ -0.25692 -0.23845 0.02265 0.84740 -0.27757 131 4XX -0.08058 -0.06961 0.33069 -0.02926 -0.04017 132 4YY 0.01001 0.18904 -0.46445 -0.00402 -0.03199 133 4ZZ 0.07750 -0.19468 0.17660 0.09354 0.03628 134 4XY 0.19386 -0.05161 -0.11427 -0.02833 0.02226 135 4XZ 0.22314 -0.15222 -0.04355 0.15209 -0.12973 136 4YZ -0.25997 -0.06074 0.18443 -0.05334 -0.08909 137 17 C 1S -0.01174 0.00923 0.00853 0.00579 0.00510 138 2S 0.15413 0.12470 0.29932 0.18216 0.19558 139 2PX -0.15848 0.04958 0.04409 0.02143 -0.02183 140 2PY 0.04551 -0.06713 0.26898 -0.00280 0.05635 141 2PZ 0.04245 -0.00999 0.06916 0.07013 0.03427 142 3S 0.66125 -0.57094 -0.21435 -0.95195 -0.15057 143 3PX 0.31752 -0.13673 -0.18583 0.59846 0.12890 144 3PY -0.65438 0.22139 -0.24017 -0.41206 -0.18670 145 3PZ -0.25689 -0.23863 0.02169 -0.84739 -0.27759 146 4XX -0.08058 -0.06961 0.33072 0.02889 -0.04018 147 4YY 0.00999 0.18904 -0.46444 0.00452 -0.03199 148 4ZZ 0.07752 -0.19469 0.17649 -0.09371 0.03628 149 4XY -0.19386 0.05161 0.11424 -0.02848 -0.02226 150 4XZ 0.22316 -0.15225 -0.04371 -0.15201 -0.12974 151 4YZ 0.25998 0.06075 -0.18450 -0.05314 0.08909 152 18 H 1S -0.28734 -0.33712 -0.45603 0.00029 0.07951 153 2S -0.18198 -0.17722 -0.18593 0.00012 0.12480 154 19 H 1S -0.40963 -0.00583 0.24168 0.12168 -0.15239 155 2S -0.29710 0.10307 -0.10523 0.27472 -0.09822 156 20 H 1S -0.40961 -0.00586 0.24155 -0.12196 -0.15239 157 2S -0.29708 0.10302 -0.10553 -0.27462 -0.09822 158 21 H 1S -0.12658 0.47013 -0.16790 0.00005 -0.34517 159 2S 0.10053 0.25230 -0.04958 0.00001 -0.05265 160 22 O 1S -0.01185 -0.01225 0.02765 -0.00534 -0.00093 161 2S 0.43057 -0.26254 0.26832 -0.20098 0.12720 162 2PX 0.12023 -0.09729 -0.23825 0.01449 0.02283 163 2PY 0.08118 -0.03021 0.05087 -0.07768 0.01141 164 2PZ -0.11666 -0.08467 0.10868 0.04898 0.07611 165 3S -0.69144 0.78162 -1.00020 0.75504 -0.19590 166 3PX -0.10919 0.29527 0.41220 0.12785 -0.03458 167 3PY -0.04418 0.19659 -0.38941 0.20194 -0.03366 168 3PZ 0.22956 0.28892 -0.14990 -0.15287 -0.21675 169 4XX -0.03196 -0.09308 0.01457 -0.05452 -0.01092 170 4YY 0.13204 -0.12583 0.05341 -0.01922 0.06619 171 4ZZ 0.02952 0.08260 0.10279 -0.02805 -0.02848 172 4XY 0.10760 0.18771 0.21074 0.00980 -0.00027 173 4XZ 0.18647 0.02584 -0.02210 -0.06287 -0.02965 174 4YZ 0.05488 0.25419 -0.04978 -0.01296 -0.12298 175 23 O 1S -0.01185 -0.01225 0.02766 0.00531 -0.00093 176 2S 0.43056 -0.26249 0.26854 0.20073 0.12721 177 2PX 0.12023 -0.09729 -0.23827 -0.01419 0.02283 178 2PY -0.08118 0.03019 -0.05095 -0.07763 -0.01142 179 2PZ -0.11666 -0.08468 0.10862 -0.04910 0.07610 180 3S -0.69143 0.78143 -1.00104 -0.75405 -0.19594 181 3PX -0.10918 0.29523 0.41206 -0.12838 -0.03459 182 3PY 0.04417 -0.19654 0.38963 0.20153 0.03367 183 3PZ 0.22956 0.28895 -0.14972 0.15300 -0.21674 184 4XX -0.03195 -0.09306 0.01464 0.05452 -0.01092 185 4YY 0.13204 -0.12582 0.05343 0.01919 0.06619 186 4ZZ 0.02952 0.08260 0.10282 0.02792 -0.02848 187 4XY -0.10760 -0.18771 -0.21074 0.01007 0.00027 188 4XZ 0.18647 0.02585 -0.02203 0.06290 -0.02965 189 4YZ -0.05487 -0.25419 0.04978 -0.01297 0.12298 146 147 148 149 150 V V V V V Eigenvalues -- 2.09493 2.12024 2.15211 2.17239 2.19875 1 1 C 1S -0.02959 0.00279 -0.00058 0.02482 -0.01608 2 2S -0.59067 -0.11492 0.22937 0.22402 0.11650 3 2PX 0.03604 -0.08810 -0.03208 -0.04290 0.01561 4 2PY -0.05597 -0.04291 0.06121 -0.06227 0.10267 5 2PZ 0.01375 0.12552 0.03429 -0.04556 0.02962 6 3S 1.82808 0.31192 -0.25230 -0.97322 0.02596 7 3PX -0.00366 -0.12690 0.00713 0.28248 -0.38832 8 3PY 1.02127 0.06624 -0.32867 0.07813 -0.40178 9 3PZ 0.27162 0.05357 -0.09848 0.34645 -0.31507 10 4XX 0.27814 0.12730 -0.09880 -0.03610 0.02295 11 4YY -0.29899 0.01089 0.08886 0.10796 0.12322 12 4ZZ 0.09476 -0.13349 -0.04493 -0.08455 -0.14174 13 4XY 0.07416 0.03866 0.05399 -0.02069 -0.15213 14 4XZ 0.06940 -0.05249 0.02024 -0.26259 0.09308 15 4YZ 0.11417 0.04475 -0.00659 0.20704 -0.23808 16 2 H 1S 0.20637 -0.05706 -0.10526 0.04618 -0.13470 17 2S 0.21376 -0.00803 -0.09297 0.17683 -0.15584 18 3 C 1S 0.02592 0.01820 0.00519 -0.00457 -0.00504 19 2S 0.13263 0.54360 0.15295 -0.26824 -0.03352 20 2PX -0.03259 -0.00706 -0.00882 0.00484 0.04911 21 2PY 0.06694 0.19032 0.02304 -0.03884 -0.02232 22 2PZ 0.01080 -0.05199 -0.03008 0.12397 -0.08652 23 3S -1.17858 -0.63561 0.05878 0.50963 0.70269 24 3PX -0.12357 -0.03349 0.02053 -0.01369 0.18655 25 3PY 0.08450 -0.24256 -0.06906 -0.07498 0.33817 26 3PZ 0.45356 0.37831 0.07945 -0.11203 -0.07104 27 4XX 0.06186 0.23591 0.06832 0.04928 0.23689 28 4YY 0.06329 -0.29396 -0.04369 -0.09297 0.04994 29 4ZZ -0.11296 0.08122 -0.01362 0.00800 -0.20423 30 4XY -0.05284 -0.00714 0.07792 0.20247 0.16219 31 4XZ 0.27123 -0.03294 -0.08576 -0.24439 0.04705 32 4YZ 0.16795 -0.11638 -0.10816 0.09791 -0.02814 33 4 H 1S 0.26705 -0.09285 -0.12019 -0.15306 0.02503 34 2S -0.09517 -0.05102 -0.00068 -0.03303 0.04781 35 5 C 1S 0.02593 0.01820 0.00519 0.00458 0.00504 36 2S 0.13261 0.54360 0.15298 0.26824 0.03352 37 2PX -0.03259 -0.00706 -0.00882 -0.00484 -0.04911 38 2PY -0.06694 -0.19032 -0.02304 -0.03885 -0.02233 39 2PZ 0.01081 -0.05200 -0.03009 -0.12396 0.08652 40 3S -1.17851 -0.63563 0.05868 -0.50978 -0.70267 41 3PX -0.12355 -0.03349 0.02053 0.01368 -0.18655 42 3PY -0.08449 0.24257 0.06906 -0.07501 0.33816 43 3PZ 0.45352 0.37832 0.07948 0.11207 0.07104 44 4XX 0.06187 0.23591 0.06832 -0.04927 -0.23689 45 4YY 0.06328 -0.29397 -0.04369 0.09298 -0.04994 46 4ZZ -0.11296 0.08122 -0.01362 -0.00801 0.20424 47 4XY 0.05283 0.00715 -0.07790 0.20248 0.16219 48 4XZ 0.27121 -0.03294 -0.08574 0.24443 -0.04705 49 4YZ -0.16796 0.11638 0.10817 0.09790 -0.02815 50 6 H 1S 0.26705 -0.09285 -0.12018 0.15310 -0.02503 51 2S -0.09517 -0.05102 -0.00068 0.03302 -0.04780 52 7 C 1S -0.02959 0.00279 -0.00058 -0.02482 0.01608 53 2S -0.59062 -0.11492 0.22933 -0.22411 -0.11649 54 2PX 0.03604 -0.08810 -0.03207 0.04291 -0.01561 55 2PY 0.05597 0.04290 -0.06122 -0.06226 0.10267 56 2PZ 0.01375 0.12552 0.03430 0.04556 -0.02962 57 3S 1.82789 0.31191 -0.25213 0.97353 -0.02600 58 3PX -0.00364 -0.12690 0.00711 -0.28251 0.38833 59 3PY -1.02124 -0.06624 0.32865 0.07801 -0.40175 60 3PZ 0.27163 0.05357 -0.09851 -0.34644 0.31506 61 4XX 0.27813 0.12730 -0.09880 0.03612 -0.02296 62 4YY -0.29898 0.01089 0.08884 -0.10799 -0.12321 63 4ZZ 0.09476 -0.13349 -0.04492 0.08457 0.14173 64 4XY -0.07416 -0.03865 -0.05399 -0.02069 -0.15213 65 4XZ 0.06938 -0.05249 0.02026 0.26259 -0.09308 66 4YZ -0.11419 -0.04475 0.00661 0.20703 -0.23808 67 8 H 1S 0.20639 -0.05706 -0.10526 -0.04617 0.13470 68 2S 0.21377 -0.00803 -0.09298 -0.17680 0.15584 69 9 C 1S 0.02577 -0.00246 -0.00951 -0.00218 0.01358 70 2S -0.10164 -0.21532 0.04018 -0.12326 0.18871 71 2PX 0.10591 0.03938 -0.05107 0.03493 -0.01060 72 2PY 0.00202 0.03629 0.00768 0.05629 -0.04298 73 2PZ -0.06900 -0.00635 0.00074 -0.01084 -0.02843 74 3S -0.57707 0.20792 0.11469 0.10437 -0.80689 75 3PX -0.00837 -0.03037 0.04965 0.02989 -0.04798 76 3PY -0.00817 -0.06467 -0.03889 -0.18963 0.28817 77 3PZ -0.39605 0.35273 0.15488 -0.05376 0.04825 78 4XX -0.08640 0.38151 0.00175 -0.06855 0.07187 79 4YY 0.14944 0.04969 -0.02951 -0.08389 0.02327 80 4ZZ 0.01786 -0.41991 -0.01442 0.17997 -0.13201 81 4XY -0.18631 0.03271 0.05188 0.19991 -0.12562 82 4XZ 0.06114 -0.13722 -0.00237 0.07010 -0.20543 83 4YZ -0.14077 0.22331 0.02153 0.08774 -0.13763 84 10 H 1S -0.10183 0.37423 0.02649 -0.08601 0.10756 85 2S -0.05685 0.02337 0.07068 0.02108 0.06798 86 11 H 1S 0.19734 -0.17358 -0.04715 -0.07775 0.16916 87 2S 0.10648 -0.03916 -0.07077 0.08020 -0.06070 88 12 C 1S 0.02577 -0.00246 -0.00951 0.00218 -0.01358 89 2S -0.10163 -0.21531 0.04017 0.12327 -0.18871 90 2PX 0.10591 0.03938 -0.05108 -0.03492 0.01060 91 2PY -0.00202 -0.03629 -0.00767 0.05629 -0.04299 92 2PZ -0.06900 -0.00635 0.00074 0.01084 0.02843 93 3S -0.57717 0.20790 0.11478 -0.10447 0.80691 94 3PX -0.00835 -0.03038 0.04963 -0.02987 0.04797 95 3PY 0.00818 0.06467 0.03889 -0.18963 0.28817 96 3PZ -0.39606 0.35272 0.15491 0.05371 -0.04823 97 4XX -0.08640 0.38151 0.00175 0.06853 -0.07188 98 4YY 0.14944 0.04969 -0.02950 0.08390 -0.02327 99 4ZZ 0.01787 -0.41991 -0.01443 -0.17996 0.13202 100 4XY 0.18629 -0.03270 -0.05186 0.19992 -0.12562 101 4XZ 0.06114 -0.13722 -0.00238 -0.07007 0.20543 102 4YZ 0.14077 -0.22331 -0.02152 0.08775 -0.13763 103 13 H 1S -0.10183 0.37423 0.02649 0.08600 -0.10756 104 2S -0.05685 0.02336 0.07068 -0.02109 -0.06798 105 14 H 1S 0.19734 -0.17358 -0.04715 0.07776 -0.16915 106 2S 0.10649 -0.03916 -0.07078 -0.08019 0.06069 107 15 C 1S -0.00748 -0.00346 0.01160 0.00000 0.00000 108 2S -0.04826 -0.28182 0.48245 -0.00004 0.00000 109 2PX -0.02541 -0.07682 0.07817 -0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.05719 -0.01052 111 2PZ 0.00716 0.03050 -0.05321 0.00000 0.00000 112 3S 0.21752 0.50196 -0.63137 0.00005 0.00001 113 3PX 0.57756 0.77458 -0.44571 0.00006 0.00000 114 3PY -0.00001 0.00000 0.00000 0.08346 -0.01245 115 3PZ 0.66303 0.46151 0.47076 0.00000 -0.00001 116 4XX -0.22456 -0.19235 0.20053 -0.00001 0.00001 117 4YY -0.02409 0.11704 -0.30160 0.00002 0.00000 118 4ZZ 0.26203 0.12070 0.08915 0.00000 -0.00001 119 4XY 0.00000 0.00000 -0.00001 -0.06435 -0.26323 120 4XZ 0.14678 -0.07479 0.62939 -0.00003 -0.00001 121 4YZ 0.00000 0.00000 -0.00001 -0.18915 -0.31066 122 16 C 1S 0.01666 0.00292 -0.03115 0.01138 -0.02912 123 2S 0.25298 -0.01318 -0.58024 0.24576 -0.73095 124 2PX 0.08381 -0.00370 -0.00617 0.19958 0.01055 125 2PY 0.01765 0.02463 0.23569 0.01215 -0.00172 126 2PZ -0.01564 -0.01793 -0.09606 -0.02567 -0.12575 127 3S -0.67848 -0.13141 0.64177 -0.82035 2.30099 128 3PX -0.24815 0.02329 -0.30602 -0.60752 -0.13419 129 3PY -0.15394 -0.13001 -0.47792 -0.37101 -0.65466 130 3PZ -0.13709 0.10654 0.40222 -0.14498 0.77840 131 4XX -0.11864 -0.07021 0.12951 0.02842 0.23179 132 4YY 0.05724 -0.02723 0.22384 -0.00746 -0.02917 133 4ZZ 0.01706 0.11053 -0.37269 -0.11184 -0.13283 134 4XY -0.01708 -0.00779 -0.03211 -0.12932 -0.07833 135 4XZ -0.23294 0.06131 -0.07775 -0.35613 -0.04320 136 4YZ -0.03933 0.01597 -0.05238 -0.13050 -0.13746 137 17 C 1S 0.01667 0.00292 -0.03115 -0.01137 0.02912 138 2S 0.25305 -0.01317 -0.58027 -0.24565 0.73094 139 2PX 0.08383 -0.00370 -0.00618 -0.19958 -0.01055 140 2PY -0.01765 -0.02463 -0.23569 0.01217 -0.00172 141 2PZ -0.01563 -0.01793 -0.09606 0.02568 0.12576 142 3S -0.67873 -0.13144 0.64188 0.82015 -2.30097 143 3PX -0.24815 0.02329 -0.30598 0.60753 0.13420 144 3PY 0.15390 0.13000 0.47787 -0.37103 -0.65465 145 3PZ -0.13717 0.10653 0.40225 0.14489 -0.77840 146 4XX -0.11865 -0.07021 0.12951 -0.02844 -0.23178 147 4YY 0.05724 -0.02723 0.22384 0.00746 0.02917 148 4ZZ 0.01706 0.11053 -0.37268 0.11187 0.13283 149 4XY 0.01709 0.00778 0.03209 -0.12932 -0.07833 150 4XZ -0.23297 0.06132 -0.07772 0.35611 0.04321 151 4YZ 0.03934 -0.01596 0.05238 -0.13049 -0.13747 152 18 H 1S 0.21984 0.27941 -0.30646 0.00003 0.00000 153 2S 0.28185 0.26293 0.09250 0.00001 0.00000 154 19 H 1S -0.01163 0.03049 0.04127 0.08179 -0.04565 155 2S 0.16507 0.11108 0.19255 0.21548 0.17353 156 20 H 1S -0.01163 0.03049 0.04126 -0.08180 0.04566 157 2S 0.16506 0.11108 0.19253 -0.21548 -0.17354 158 21 H 1S -0.45775 -0.28984 -0.21987 0.00000 0.00000 159 2S -0.18410 -0.22755 0.00029 -0.00001 0.00000 160 22 O 1S -0.00359 0.00385 -0.00877 -0.00859 -0.01349 161 2S -0.04971 0.04738 0.24248 0.29957 -0.03132 162 2PX -0.03498 0.07014 -0.06831 0.14764 0.06993 163 2PY 0.01813 -0.01845 0.13375 0.07893 0.04105 164 2PZ 0.09023 0.04334 0.06240 -0.04415 -0.01335 165 3S 0.14018 -0.24059 -0.35164 -0.39275 0.58035 166 3PX 0.04516 -0.14047 -0.12480 -0.33733 0.08148 167 3PY -0.04477 -0.08603 -0.17907 -0.07181 0.04980 168 3PZ -0.26195 -0.25550 0.05419 0.03176 -0.10995 169 4XX 0.10539 0.06286 0.25654 -0.03222 0.04908 170 4YY 0.00541 0.06039 -0.00029 0.08890 -0.06157 171 4ZZ -0.15737 -0.09842 -0.22758 0.00971 -0.03961 172 4XY -0.10808 -0.15287 -0.04599 -0.03863 -0.20138 173 4XZ 0.00845 -0.04045 0.10718 0.12200 0.17759 174 4YZ -0.15725 -0.12239 -0.07271 -0.07720 -0.18641 175 23 O 1S -0.00359 0.00385 -0.00877 0.00859 0.01349 176 2S -0.04967 0.04738 0.24244 -0.29962 0.03132 177 2PX -0.03497 0.07014 -0.06832 -0.14764 -0.06993 178 2PY -0.01814 0.01846 -0.13374 0.07894 0.04105 179 2PZ 0.09023 0.04334 0.06240 0.04415 0.01335 180 3S 0.14007 -0.24060 -0.35158 0.39283 -0.58036 181 3PX 0.04511 -0.14048 -0.12476 0.33736 -0.08149 182 3PY 0.04480 0.08603 0.17906 -0.07183 0.04981 183 3PZ -0.26194 -0.25550 0.05418 -0.03180 0.10995 184 4XX 0.10539 0.06285 0.25654 0.03221 -0.04907 185 4YY 0.00542 0.06039 -0.00031 -0.08891 0.06158 186 4ZZ -0.15737 -0.09842 -0.22758 -0.00972 0.03960 187 4XY 0.10808 0.15287 0.04599 -0.03862 -0.20138 188 4XZ 0.00845 -0.04045 0.10717 -0.12201 -0.17759 189 4YZ 0.15726 0.12240 0.07271 -0.07721 -0.18641 151 152 153 154 155 V V V V V Eigenvalues -- 2.24160 2.24887 2.28816 2.29746 2.31931 1 1 C 1S -0.01720 0.00623 0.01539 0.00802 0.00231 2 2S -0.33618 0.29210 0.03566 -0.16189 -0.02430 3 2PX 0.00008 0.06419 -0.01904 -0.00216 0.01694 4 2PY -0.03991 0.08953 -0.01556 -0.03097 0.01174 5 2PZ 0.01975 -0.11713 0.03078 0.01228 -0.05541 6 3S 0.94592 -1.22623 -0.77937 0.17871 -0.18889 7 3PX -0.39235 -0.41631 -0.39751 -0.34565 -0.17374 8 3PY 0.10424 -0.93425 -0.54424 -0.11728 -0.09700 9 3PZ 0.02532 -0.05779 -0.36600 -0.06034 -0.06992 10 4XX -0.21153 -0.12744 -0.16170 0.02800 0.40856 11 4YY 0.17517 0.07090 0.13378 0.26256 -0.07904 12 4ZZ 0.06496 0.01330 0.02533 -0.24423 -0.32594 13 4XY -0.13867 -0.14867 -0.24887 -0.23781 -0.30642 14 4XZ -0.01650 -0.00779 -0.15633 -0.10843 -0.15513 15 4YZ -0.16751 -0.12828 -0.07782 -0.11598 0.10822 16 2 H 1S -0.15914 -0.09213 -0.08834 -0.15109 0.08066 17 2S -0.06862 -0.27402 -0.13008 -0.08835 -0.06772 18 3 C 1S 0.00873 -0.02931 -0.00084 0.00181 -0.01541 19 2S 0.29591 -0.26870 -0.03815 0.31644 -0.28690 20 2PX -0.01382 -0.02911 -0.01868 0.05432 0.05159 21 2PY 0.11332 0.03365 0.00000 0.03993 -0.14875 22 2PZ -0.03842 0.01131 0.03959 -0.11048 0.05580 23 3S -0.67848 2.16267 0.60998 -0.23925 0.35716 24 3PX 0.08280 0.53437 0.56644 0.11857 0.16418 25 3PY 0.05244 0.94882 0.05966 -0.10986 0.13710 26 3PZ 0.17733 -0.97395 -0.21876 0.25442 -0.21311 27 4XX 0.22402 -0.00824 0.17344 0.21728 -0.02961 28 4YY -0.22640 0.05407 0.00909 -0.07524 0.23835 29 4ZZ 0.00084 -0.03119 -0.18728 -0.18674 -0.24877 30 4XY -0.07061 0.00958 0.10001 -0.12172 -0.17986 31 4XZ 0.05681 -0.02758 -0.39433 -0.23772 -0.25841 32 4YZ 0.06365 0.00111 0.09836 0.03955 0.03272 33 4 H 1S 0.13623 0.08023 -0.04471 0.02041 0.03067 34 2S 0.02233 0.34678 0.13234 -0.09124 0.07105 35 5 C 1S 0.00874 0.02931 0.00084 0.00181 -0.01541 36 2S 0.29592 0.26867 0.03825 0.31642 -0.28694 37 2PX -0.01381 0.02911 0.01869 0.05431 0.05158 38 2PY -0.11331 0.03367 -0.00002 -0.03993 0.14875 39 2PZ -0.03842 -0.01131 -0.03962 -0.11047 0.05580 40 3S -0.67859 -2.16261 -0.61010 -0.23907 0.35746 41 3PX 0.08278 -0.53438 -0.56641 0.11873 0.16422 42 3PY -0.05240 0.94881 0.05968 0.10983 -0.13720 43 3PZ 0.17738 0.97394 0.21886 0.25436 -0.21326 44 4XX 0.22402 0.00822 -0.17337 0.21733 -0.02962 45 4YY -0.22640 -0.05405 -0.00912 -0.07523 0.23836 46 4ZZ 0.00084 0.03118 0.18723 -0.18679 -0.24875 47 4XY 0.07060 0.00958 0.10004 0.12171 0.17991 48 4XZ 0.05681 0.02757 0.39428 -0.23784 -0.25840 49 4YZ -0.06366 0.00111 0.09835 -0.03957 -0.03269 50 6 H 1S 0.13622 -0.08024 0.04472 0.02039 0.03069 51 2S 0.02232 -0.34678 -0.13237 -0.09120 0.07109 52 7 C 1S -0.01721 -0.00622 -0.01539 0.00803 0.00232 53 2S -0.33621 -0.29208 -0.03572 -0.16189 -0.02422 54 2PX 0.00008 -0.06418 0.01904 -0.00216 0.01693 55 2PY 0.03991 0.08952 -0.01555 0.03098 -0.01175 56 2PZ 0.01976 0.11713 -0.03078 0.01229 -0.05542 57 3S 0.94604 1.22616 0.77948 0.17852 -0.18924 58 3PX -0.39233 0.41634 0.39742 -0.34578 -0.17376 59 3PY -0.10431 -0.93423 -0.54423 0.11743 0.09718 60 3PZ 0.02531 0.05776 0.36599 -0.06044 -0.06989 61 4XX -0.21153 0.12745 0.16170 0.02795 0.40852 62 4YY 0.17517 -0.07091 -0.13370 0.26261 -0.07902 63 4ZZ 0.06496 -0.01331 -0.02540 -0.24421 -0.32594 64 4XY 0.13867 -0.14867 -0.24881 0.23788 0.30642 65 4XZ -0.01650 0.00779 0.15630 -0.10847 -0.15512 66 4YZ 0.16750 -0.12829 -0.07779 0.11601 -0.10821 67 8 H 1S -0.15914 0.09213 0.08830 -0.15112 0.08065 68 2S -0.06860 0.27401 0.13006 -0.08839 -0.06775 69 9 C 1S -0.00394 0.00808 0.03089 -0.00974 -0.00568 70 2S 0.03334 -0.11493 0.09163 -0.03324 0.15204 71 2PX -0.01726 0.09393 0.02976 -0.01577 0.00013 72 2PY 0.00337 0.00109 0.06461 -0.00253 -0.08208 73 2PZ -0.01216 -0.03874 -0.03597 -0.01780 0.01951 74 3S -0.03329 -0.59878 -1.10794 0.21193 -0.00933 75 3PX 0.02019 -0.10620 0.09971 -0.12536 -0.06371 76 3PY 0.03734 0.01484 0.42749 0.03227 0.06526 77 3PZ 0.02044 -0.21433 -0.39745 0.09495 -0.08930 78 4XX -0.31053 0.18248 0.14145 -0.18060 0.20980 79 4YY -0.00267 -0.04504 -0.16575 -0.06622 -0.19297 80 4ZZ 0.29175 -0.11183 0.06810 0.23640 -0.05620 81 4XY -0.08769 -0.09332 -0.19819 -0.10018 0.03900 82 4XZ -0.11184 -0.07350 0.12534 -0.15458 0.03684 83 4YZ 0.02465 -0.10918 -0.35735 -0.05622 -0.10668 84 10 H 1S -0.13881 0.03916 -0.14924 -0.15592 -0.03002 85 2S 0.06695 -0.01757 -0.02746 0.06808 -0.04713 86 11 H 1S 0.15917 0.06445 0.09633 0.14183 -0.05968 87 2S -0.03940 0.07986 -0.01239 -0.01356 0.09876 88 12 C 1S -0.00394 -0.00808 -0.03089 -0.00973 -0.00567 89 2S 0.03333 0.11494 -0.09165 -0.03321 0.15208 90 2PX -0.01727 -0.09393 -0.02977 -0.01576 0.00014 91 2PY -0.00337 0.00109 0.06461 0.00251 0.08208 92 2PZ -0.01216 0.03874 0.03596 -0.01781 0.01950 93 3S -0.03322 0.59877 1.10799 0.21161 -0.00962 94 3PX 0.02019 0.10621 -0.09975 -0.12533 -0.06365 95 3PY -0.03734 0.01484 0.42747 -0.03240 -0.06530 96 3PZ 0.02046 0.21433 0.39747 0.09483 -0.08935 97 4XX -0.31054 -0.18246 -0.14151 -0.18057 0.20982 98 4YY -0.00267 0.04503 0.16574 -0.06627 -0.19297 99 4ZZ 0.29176 0.11182 -0.06803 0.23642 -0.05622 100 4XY 0.08769 -0.09333 -0.19816 0.10025 -0.03900 101 4XZ -0.11184 0.07351 -0.12538 -0.15455 0.03685 102 4YZ -0.02466 -0.10918 -0.35734 0.05632 0.10668 103 13 H 1S -0.13881 -0.03916 0.14919 -0.15597 -0.03000 104 2S 0.06696 0.01757 0.02748 0.06807 -0.04713 105 14 H 1S 0.15916 -0.06446 -0.09629 0.14186 -0.05968 106 2S -0.03941 -0.07986 0.01238 -0.01356 0.09878 107 15 C 1S -0.00995 0.00000 0.00000 0.00867 -0.00426 108 2S -0.39423 0.00001 0.00000 -0.01758 -0.12067 109 2PX -0.09467 0.00000 -0.00001 -0.08619 -0.02753 110 2PY 0.00000 0.00945 0.01719 0.00000 0.00000 111 2PZ 0.01443 0.00000 0.00000 0.02660 -0.00002 112 3S 0.68478 -0.00001 -0.00003 -0.24769 0.15336 113 3PX 0.77229 -0.00002 0.00003 0.15728 0.19521 114 3PY 0.00000 0.05186 -0.08876 0.00001 -0.00001 115 3PZ 0.18463 -0.00001 0.00005 0.30726 0.06634 116 4XX 0.14474 -0.00001 -0.00004 -0.24391 0.24430 117 4YY 0.16600 -0.00001 -0.00001 -0.08253 0.06493 118 4ZZ -0.25713 0.00001 0.00005 0.36045 -0.28856 119 4XY 0.00002 0.40670 -0.06436 0.00001 0.00000 120 4XZ -0.21566 0.00001 0.00003 0.17745 -0.03516 121 4YZ 0.00002 0.38377 0.04214 -0.00001 0.00001 122 16 C 1S 0.02613 -0.02525 0.00755 0.00429 0.01109 123 2S 0.35364 -0.47169 0.49050 -0.24725 0.23455 124 2PX -0.01310 0.08238 -0.08808 0.02912 0.03105 125 2PY -0.09546 -0.08778 0.00524 0.09522 -0.07728 126 2PZ 0.01123 -0.15611 0.13602 -0.05115 0.00525 127 3S -0.69900 2.17598 -1.67056 0.06179 -0.33209 128 3PX 0.02791 -0.96812 0.62610 -0.09945 0.07041 129 3PY -0.00169 -1.27567 1.07576 -0.17627 0.11176 130 3PZ -0.32909 1.13096 -0.72588 0.19569 -0.25172 131 4XX 0.14899 0.04544 -0.19679 -0.26757 0.07431 132 4YY -0.10718 0.06773 0.01257 0.16560 -0.04987 133 4ZZ -0.03381 -0.08006 0.09569 0.15823 -0.05960 134 4XY -0.07473 0.07333 0.02851 -0.01139 -0.00411 135 4XZ 0.11166 -0.27512 0.12331 -0.11682 0.05629 136 4YZ -0.11840 0.24941 -0.00400 0.07325 -0.10179 137 17 C 1S 0.02613 0.02525 -0.00755 0.00429 0.01109 138 2S 0.35366 0.47167 -0.49056 -0.24712 0.23457 139 2PX -0.01309 -0.08238 0.08808 0.02910 0.03105 140 2PY 0.09546 -0.08779 0.00522 -0.09522 0.07727 141 2PZ 0.01124 0.15611 -0.13604 -0.05111 0.00525 142 3S -0.69907 -2.17594 1.67056 0.06139 -0.33218 143 3PX 0.02796 0.96812 -0.62613 -0.09929 0.07037 144 3PY 0.00165 -1.27565 1.07580 0.17598 -0.11172 145 3PZ -0.32912 -1.13096 0.72596 0.19552 -0.25174 146 4XX 0.14899 -0.04545 0.19670 -0.26763 0.07432 147 4YY -0.10719 -0.06773 -0.01252 0.16561 -0.04987 148 4ZZ -0.03380 0.08006 -0.09564 0.15826 -0.05960 149 4XY 0.07474 0.07331 0.02852 0.01138 0.00411 150 4XZ 0.11167 0.27511 -0.12335 -0.11679 0.05627 151 4YZ 0.11842 0.24939 -0.00402 -0.07325 0.10180 152 18 H 1S 0.12903 0.00000 0.00002 0.10256 -0.05977 153 2S 0.24231 -0.00001 0.00002 0.14131 0.10449 154 19 H 1S 0.04361 0.23925 -0.13400 -0.00790 -0.04216 155 2S -0.05016 0.51017 -0.34966 0.08802 -0.06640 156 20 H 1S 0.04359 -0.23925 0.13399 -0.00793 -0.04215 157 2S -0.05018 -0.51017 0.34969 0.08792 -0.06638 158 21 H 1S -0.00532 0.00000 -0.00005 -0.30744 0.12750 159 2S -0.22177 0.00001 0.00001 0.06109 -0.13111 160 22 O 1S 0.00896 -0.02272 0.01851 -0.01025 -0.00589 161 2S -0.11015 -0.02365 -0.04550 0.05622 -0.08437 162 2PX 0.02588 0.07522 -0.08288 0.02142 0.02159 163 2PY -0.05574 0.03676 -0.05776 0.01128 -0.02649 164 2PZ 0.00369 -0.10356 0.04134 0.03879 -0.00034 165 3S 0.09296 0.86285 -0.50602 -0.03206 0.27701 166 3PX 0.10050 0.21903 -0.00793 -0.15977 0.07454 167 3PY -0.01491 0.18780 -0.08511 0.04253 0.08625 168 3PZ -0.15912 0.12950 -0.01204 -0.11038 -0.06687 169 4XX 0.33885 -0.21067 0.11336 -0.26338 0.16545 170 4YY 0.00510 -0.02420 0.01087 0.06462 -0.01463 171 4ZZ -0.32186 0.16786 -0.06586 0.15612 -0.20184 172 4XY -0.14796 0.22423 0.03965 0.05126 -0.06851 173 4XZ 0.10522 0.19864 -0.17458 -0.18664 0.03893 174 4YZ -0.05717 0.23370 0.03423 -0.01549 -0.10134 175 23 O 1S 0.00896 0.02272 -0.01852 -0.01025 -0.00589 176 2S -0.11015 0.02365 0.04552 0.05620 -0.08435 177 2PX 0.02588 -0.07522 0.08289 0.02140 0.02160 178 2PY 0.05574 0.03676 -0.05776 -0.01126 0.02649 179 2PZ 0.00370 0.10356 -0.04133 0.03880 -0.00034 180 3S 0.09292 -0.86285 0.50601 -0.03217 0.27698 181 3PX 0.10049 -0.21904 0.00789 -0.15976 0.07451 182 3PY 0.01492 0.18780 -0.08512 -0.04251 -0.08625 183 3PZ -0.15913 -0.12949 0.01200 -0.11038 -0.06688 184 4XX 0.33887 0.21065 -0.11344 -0.26335 0.16543 185 4YY 0.00511 0.02420 -0.01085 0.06462 -0.01462 186 4ZZ -0.32188 -0.16784 0.06591 0.15610 -0.20183 187 4XY 0.14798 0.22423 0.03963 -0.05127 0.06851 188 4XZ 0.10522 -0.19865 0.17453 -0.18670 0.03892 189 4YZ 0.05719 0.23370 0.03424 0.01547 0.10135 156 157 158 159 160 V V V V V Eigenvalues -- 2.32810 2.36714 2.40700 2.41055 2.44795 1 1 C 1S 0.03394 -0.01579 0.00689 0.04260 0.01517 2 2S 0.46818 -0.19528 0.01938 0.30400 0.01205 3 2PX 0.00575 0.06694 -0.02088 -0.18583 0.02692 4 2PY 0.00886 -0.04273 0.00428 0.02291 -0.01764 5 2PZ -0.12654 -0.05224 -0.00133 0.18583 -0.01642 6 3S -2.88368 0.06695 -0.24640 -1.58026 -0.01559 7 3PX -0.18340 -0.13169 -0.19225 -0.50445 0.23261 8 3PY -1.44300 0.19710 -0.19726 -0.69895 0.25477 9 3PZ 0.09938 0.05488 -0.00017 0.06468 0.05169 10 4XX -0.35453 0.04228 0.10090 0.22030 0.01387 11 4YY 0.06148 -0.27552 -0.14242 -0.00321 0.04525 12 4ZZ 0.19476 0.19808 0.03331 -0.19145 -0.02342 13 4XY 0.03673 -0.16983 -0.13458 -0.22336 -0.00168 14 4XZ -0.05519 0.09441 0.03802 0.14813 -0.05055 15 4YZ 0.02890 0.21344 -0.01994 0.01035 -0.04001 16 2 H 1S -0.07684 0.17540 0.07557 0.02731 0.06068 17 2S -0.25339 -0.00208 -0.09307 -0.13910 0.05386 18 3 C 1S -0.02207 -0.00225 -0.00615 0.01935 -0.01231 19 2S -0.53037 -0.16955 0.00661 0.17769 0.02692 20 2PX -0.05545 -0.00967 -0.01712 0.02294 0.03146 21 2PY 0.05384 0.05529 -0.01603 -0.12535 0.05022 22 2PZ 0.08158 0.12241 0.01376 -0.12014 -0.01864 23 3S 3.08320 -0.04930 0.05220 -0.24624 0.01659 24 3PX 0.43159 -0.01261 0.12670 -0.09922 -0.17019 25 3PY 1.04705 -0.19243 0.08094 -0.33085 -0.14700 26 3PZ -1.67933 -0.18518 -0.12037 0.17722 0.18750 27 4XX -0.13809 -0.10674 -0.03290 0.24704 -0.08023 28 4YY 0.02969 -0.06310 -0.02593 -0.15668 0.08614 29 4ZZ 0.19145 0.12062 0.03267 -0.08699 -0.03111 30 4XY -0.48396 0.12177 -0.02233 -0.36960 0.04070 31 4XZ 0.08044 0.13445 -0.09361 -0.06389 -0.11010 32 4YZ -0.10222 0.28033 -0.03543 -0.28498 0.01330 33 4 H 1S 0.15284 0.10653 -0.01248 -0.06324 -0.10475 34 2S 0.42734 -0.05580 0.08081 -0.13442 -0.09623 35 5 C 1S 0.02206 0.00224 -0.00615 -0.01935 0.01231 36 2S 0.53035 0.16955 0.00660 -0.17770 -0.02695 37 2PX 0.05545 0.00967 -0.01712 -0.02293 -0.03146 38 2PY 0.05385 0.05529 0.01603 -0.12535 0.05022 39 2PZ -0.08157 -0.12242 0.01377 0.12014 0.01864 40 3S -3.08320 0.04935 0.05225 0.24627 -0.01642 41 3PX -0.43158 0.01261 0.12671 0.09922 0.17021 42 3PY 1.04700 -0.19242 -0.08098 -0.33083 -0.14696 43 3PZ 1.67933 0.18515 -0.12040 -0.17724 -0.18757 44 4XX 0.13810 0.10673 -0.03291 -0.24703 0.08021 45 4YY -0.02968 0.06309 -0.02593 0.15668 -0.08616 46 4ZZ -0.19148 -0.12059 0.03268 0.08699 0.03116 47 4XY -0.48394 0.12177 0.02232 -0.36961 0.04068 48 4XZ -0.08047 -0.13446 -0.09360 0.06388 0.11007 49 4YZ -0.10222 0.28033 0.03541 -0.28497 0.01332 50 6 H 1S -0.15283 -0.10654 -0.01247 0.06323 0.10472 51 2S -0.42733 0.05581 0.08083 0.13442 0.09624 52 7 C 1S -0.03394 0.01579 0.00688 -0.04260 -0.01516 53 2S -0.46820 0.19530 0.01937 -0.30399 -0.01202 54 2PX -0.00575 -0.06694 -0.02087 0.18582 -0.02693 55 2PY 0.00885 -0.04273 -0.00429 0.02292 -0.01763 56 2PZ 0.12654 0.05224 -0.00134 -0.18583 0.01643 57 3S 2.88373 -0.06706 -0.24634 1.58019 0.01529 58 3PX 0.18339 0.13170 -0.19223 0.50447 -0.23264 59 3PY -1.44300 0.19715 0.19724 -0.69893 0.25485 60 3PZ -0.09941 -0.05488 -0.00015 -0.06469 -0.05172 61 4XX 0.35457 -0.04229 0.10089 -0.22029 -0.01385 62 4YY -0.06149 0.27552 -0.14241 0.00320 -0.04530 63 4ZZ -0.19479 -0.19807 0.03332 0.19145 0.02346 64 4XY 0.03676 -0.16983 0.13457 -0.22336 -0.00164 65 4XZ 0.05518 -0.09441 0.03802 -0.14813 0.05060 66 4YZ 0.02888 0.21345 0.01993 0.01034 -0.04000 67 8 H 1S 0.07685 -0.17540 0.07556 -0.02731 -0.06063 68 2S 0.25338 0.00208 -0.09306 0.13910 -0.05388 69 9 C 1S 0.03349 0.02653 -0.01192 0.07377 -0.02402 70 2S 0.30494 -0.00237 -0.00744 0.46065 -0.18165 71 2PX 0.06314 -0.00131 -0.01247 0.06106 0.02361 72 2PY -0.00052 0.06749 -0.00809 0.12109 -0.02443 73 2PZ -0.04946 -0.03902 0.02357 -0.02281 0.01949 74 3S -2.20296 -0.43943 0.25229 -2.83458 0.90544 75 3PX 0.51913 0.29074 -0.14633 0.61722 -0.32710 76 3PY 0.34075 0.36304 0.02952 0.67969 -0.37900 77 3PZ -0.29326 -0.19990 0.05465 -0.92337 0.00441 78 4XX 0.19241 -0.07837 0.04005 -0.12013 -0.02500 79 4YY -0.03356 -0.16821 -0.07994 -0.27680 0.07790 80 4ZZ -0.19506 0.29575 0.00996 0.41943 -0.05518 81 4XY -0.11166 -0.48154 -0.00019 0.12123 0.08725 82 4XZ 0.10238 0.15944 -0.08783 0.35441 -0.02665 83 4YZ -0.18240 0.04471 -0.01506 -0.05376 0.00562 84 10 H 1S 0.15970 -0.15524 -0.02722 -0.15471 -0.05214 85 2S 0.04567 -0.04043 0.00669 -0.06398 0.00303 86 11 H 1S 0.04231 0.10634 0.01202 0.09778 -0.01706 87 2S 0.04488 -0.18497 0.02994 0.04942 0.10860 88 12 C 1S -0.03349 -0.02653 -0.01192 -0.07377 0.02401 89 2S -0.30493 0.00237 -0.00747 -0.46065 0.18162 90 2PX -0.06313 0.00131 -0.01247 -0.06107 -0.02362 91 2PY -0.00051 0.06748 0.00810 0.12109 -0.02444 92 2PZ 0.04945 0.03903 0.02357 0.02281 -0.01948 93 3S 2.20294 0.43946 0.25241 2.83460 -0.90530 94 3PX -0.51913 -0.29076 -0.14634 -0.61724 0.32703 95 3PY 0.34073 0.36304 -0.02949 0.67967 -0.37900 96 3PZ 0.29325 0.19992 0.05471 0.92338 -0.00437 97 4XX -0.19238 0.07837 0.04007 0.12013 0.02501 98 4YY 0.03355 0.16820 -0.07992 0.27680 -0.07791 99 4ZZ 0.19505 -0.29575 0.00993 -0.41943 0.05519 100 4XY -0.11167 -0.48154 0.00019 0.12123 0.08727 101 4XZ -0.10237 -0.15946 -0.08785 -0.35442 0.02658 102 4YZ -0.18239 0.04471 0.01504 -0.05376 0.00562 103 13 H 1S -0.15970 0.15523 -0.02719 0.15471 0.05214 104 2S -0.04567 0.04044 0.00669 0.06398 -0.00303 105 14 H 1S -0.04232 -0.10634 0.01200 -0.09778 0.01708 106 2S -0.04487 0.18497 0.02994 -0.04942 -0.10860 107 15 C 1S 0.00000 0.00000 0.00019 0.00000 0.00000 108 2S -0.00001 0.00001 -0.06582 0.00000 0.00001 109 2PX 0.00000 0.00000 0.00558 0.00000 0.00000 110 2PY -0.02576 -0.00217 0.00000 -0.02893 0.07766 111 2PZ 0.00000 0.00000 0.02308 0.00000 0.00000 112 3S 0.00001 -0.00001 0.15644 -0.00001 -0.00002 113 3PX 0.00002 -0.00001 0.08333 -0.00001 -0.00002 114 3PY 0.08861 -0.00616 0.00000 0.00246 0.06635 115 3PZ 0.00001 0.00000 -0.10289 0.00000 0.00000 116 4XX 0.00001 0.00000 -0.64932 0.00002 0.00001 117 4YY 0.00001 0.00000 -0.00443 0.00000 0.00000 118 4ZZ -0.00001 0.00000 0.67041 -0.00002 -0.00002 119 4XY -0.14324 -0.06459 0.00000 -0.00583 0.01058 120 4XZ 0.00000 0.00000 -0.20031 0.00001 0.00001 121 4YZ -0.26074 -0.07573 0.00000 0.04334 -0.06969 122 16 C 1S 0.01743 -0.01719 0.00515 0.00181 -0.02235 123 2S 0.14254 -0.44098 0.06109 -0.22892 0.35386 124 2PX 0.01160 0.01069 0.00497 0.01455 -0.06218 125 2PY 0.02775 -0.04025 0.00820 -0.02389 -0.15987 126 2PZ -0.01181 -0.08133 -0.00210 -0.07647 0.05018 127 3S -0.96279 1.61340 -0.16455 0.42871 0.73745 128 3PX -0.15296 -0.16377 -0.17055 -0.03871 -0.87767 129 3PY 0.04499 -0.69903 -0.12232 -0.27046 -0.88686 130 3PZ -0.33987 0.49650 -0.07455 0.12742 -0.01813 131 4XX 0.05740 0.13134 0.28685 0.09387 0.28438 132 4YY -0.03895 0.02816 -0.01442 0.01157 0.24199 133 4ZZ -0.03231 -0.07822 -0.26955 -0.05684 -0.61376 134 4XY -0.00942 0.06408 -0.06491 0.03264 0.30928 135 4XZ -0.15852 0.02660 0.08972 0.01756 0.09900 136 4YZ -0.02572 0.07696 -0.00935 0.05589 0.17812 137 17 C 1S -0.01743 0.01719 0.00515 -0.00181 0.02235 138 2S -0.14252 0.44095 0.06110 0.22891 -0.35387 139 2PX -0.01160 -0.01069 0.00497 -0.01455 0.06220 140 2PY 0.02776 -0.04026 -0.00820 -0.02390 -0.15987 141 2PZ 0.01181 0.08133 -0.00210 0.07647 -0.05019 142 3S 0.96273 -1.61335 -0.16452 -0.42869 -0.73746 143 3PX 0.15297 0.16377 -0.17057 0.03872 0.87765 144 3PY 0.04497 -0.69902 0.12235 -0.27047 -0.88684 145 3PZ 0.33984 -0.49649 -0.07453 -0.12741 0.01813 146 4XX -0.05740 -0.13134 0.28683 -0.09389 -0.28439 147 4YY 0.03896 -0.02816 -0.01442 -0.01157 -0.24199 148 4ZZ 0.03230 0.07822 -0.26955 0.05686 0.61377 149 4XY -0.00942 0.06408 0.06491 0.03263 0.30928 150 4XZ 0.15852 -0.02659 0.08971 -0.01756 -0.09900 151 4YZ -0.02570 0.07695 0.00935 0.05588 0.17810 152 18 H 1S 0.00000 0.00000 0.36053 -0.00001 -0.00001 153 2S 0.00001 0.00000 -0.13996 0.00000 0.00000 154 19 H 1S 0.01839 0.06541 0.12756 0.05354 0.26056 155 2S 0.04940 0.13953 0.00862 0.06810 0.17990 156 20 H 1S -0.01840 -0.06540 0.12756 -0.05354 -0.26054 157 2S -0.04941 -0.13954 0.00864 -0.06810 -0.17990 158 21 H 1S 0.00000 0.00000 -0.34649 0.00001 0.00001 159 2S -0.00001 0.00000 0.16756 0.00000 0.00000 160 22 O 1S -0.00833 -0.00679 0.00928 -0.00078 -0.00636 161 2S 0.22623 -0.00444 -0.00024 0.06612 -0.22466 162 2PX 0.10356 0.03494 -0.05289 0.02858 0.01949 163 2PY 0.03060 0.00526 -0.00266 -0.00367 -0.07714 164 2PZ 0.02766 -0.00504 -0.04019 -0.01662 0.06488 165 3S -0.40554 0.31773 -0.14707 -0.05165 0.63858 166 3PX -0.33554 0.03795 0.16141 -0.05135 -0.07170 167 3PY -0.03608 0.08045 -0.09940 0.00877 0.36080 168 3PZ -0.07786 -0.03621 0.19950 0.03089 -0.27199 169 4XX -0.00273 -0.02801 0.19035 -0.06293 -0.33758 170 4YY 0.09376 -0.00241 -0.03549 -0.01026 0.12423 171 4ZZ -0.09384 -0.00233 -0.11256 0.06961 0.15842 172 4XY -0.07895 -0.05791 0.23279 -0.00114 0.01088 173 4XZ -0.06089 0.09485 0.10327 0.08474 -0.23423 174 4YZ -0.15028 -0.07539 0.40113 -0.00794 -0.28062 175 23 O 1S 0.00833 0.00679 0.00928 0.00078 0.00636 176 2S -0.22625 0.00444 -0.00025 -0.06612 0.22466 177 2PX -0.10355 -0.03494 -0.05289 -0.02858 -0.01949 178 2PY 0.03060 0.00526 0.00266 -0.00367 -0.07714 179 2PZ -0.02766 0.00504 -0.04019 0.01662 -0.06488 180 3S 0.40559 -0.31774 -0.14705 0.05165 -0.63856 181 3PX 0.33555 -0.03796 0.16141 0.05134 0.07170 182 3PY -0.03610 0.08045 0.09939 0.00876 0.36080 183 3PZ 0.07785 0.03622 0.19950 -0.03090 0.27199 184 4XX 0.00274 0.02801 0.19036 0.06291 0.33757 185 4YY -0.09376 0.00241 -0.03547 0.01026 -0.12423 186 4ZZ 0.09381 0.00233 -0.11258 -0.06960 -0.15842 187 4XY -0.07895 -0.05791 -0.23279 -0.00112 0.01088 188 4XZ 0.06089 -0.09485 0.10327 -0.08475 0.23422 189 4YZ -0.15028 -0.07539 -0.40113 -0.00792 -0.28060 161 162 163 164 165 V V V V V Eigenvalues -- 2.45852 2.46221 2.51503 2.54841 2.59470 1 1 C 1S -0.00725 -0.05867 0.06456 -0.03097 -0.01899 2 2S -0.04486 -0.15503 1.25697 -1.00097 -0.01327 3 2PX 0.04631 0.09035 -0.05910 -0.02153 0.01018 4 2PY -0.03964 0.07953 0.19779 -0.21271 0.03179 5 2PZ 0.00747 -0.04943 0.02445 -0.04007 0.04307 6 3S 0.02013 1.77835 -3.65337 2.08405 0.35038 7 3PX 0.10233 0.20400 -0.14072 -0.04176 0.09881 8 3PY 0.10493 0.44729 -1.88142 1.32996 0.25645 9 3PZ -0.36437 0.09959 0.11680 0.25987 -0.02274 10 4XX -0.06908 -0.12487 -0.07033 0.10357 -0.01823 11 4YY 0.05062 0.39100 -0.03625 -0.02820 -0.18708 12 4ZZ -0.00287 -0.29954 -0.11806 0.15874 0.20186 13 4XY 0.16817 0.29280 -0.03273 -0.14219 -0.01672 14 4XZ -0.04684 -0.32765 0.07595 -0.00206 -0.18639 15 4YZ 0.02249 0.09149 0.02095 -0.04333 0.04097 16 2 H 1S -0.06052 -0.34309 -0.00446 0.11395 0.10021 17 2S 0.06058 0.13315 -0.34073 0.31218 0.07054 18 3 C 1S -0.00280 0.02284 0.02884 -0.02674 0.00494 19 2S -0.18445 0.16664 0.44578 -0.28686 -0.33125 20 2PX -0.01540 -0.01045 0.04598 -0.01440 0.00135 21 2PY -0.01859 -0.02170 -0.07623 0.09313 0.04576 22 2PZ 0.03706 -0.00285 -0.17217 0.11350 0.14557 23 3S 0.44742 -0.94923 0.24574 -0.13143 0.11112 24 3PX 0.04417 -0.07597 0.32273 -0.24326 -0.13583 25 3PY -0.09474 0.21280 -0.35497 0.38835 0.03305 26 3PZ -0.35784 0.38738 -0.26028 0.31072 -0.03954 27 4XX -0.05736 0.15191 0.19011 -0.18351 0.06843 28 4YY -0.02323 0.12929 -0.12446 0.15339 0.00848 29 4ZZ 0.13458 -0.30154 -0.12184 0.05054 0.02252 30 4XY -0.05395 -0.09890 0.03334 -0.02816 0.01731 31 4XZ 0.00033 0.20143 0.10280 -0.13912 0.06550 32 4YZ -0.09549 0.08993 0.14075 0.00518 -0.12344 33 4 H 1S -0.05281 0.24196 0.14209 -0.08347 -0.05029 34 2S 0.07886 -0.07114 -0.04211 -0.02041 -0.01203 35 5 C 1S 0.00279 0.02284 -0.02884 0.02674 0.00494 36 2S 0.18443 0.16662 -0.44580 0.28686 -0.33128 37 2PX 0.01540 -0.01046 -0.04598 0.01440 0.00135 38 2PY -0.01859 0.02170 -0.07623 0.09313 -0.04576 39 2PZ -0.03706 -0.00283 0.17218 -0.11350 0.14557 40 3S -0.44733 -0.94935 -0.24572 0.13143 0.11124 41 3PX -0.04417 -0.07598 -0.32272 0.24325 -0.13582 42 3PY -0.09471 -0.21286 -0.35496 0.38835 -0.03309 43 3PZ 0.35780 0.38743 0.26027 -0.31072 -0.03959 44 4XX 0.05735 0.15192 -0.19011 0.18350 0.06842 45 4YY 0.02322 0.12930 0.12445 -0.15339 0.00848 46 4ZZ -0.13455 -0.30155 0.12186 -0.05054 0.02253 47 4XY -0.05397 0.09890 0.03333 -0.02816 -0.01731 48 4XZ -0.00035 0.20143 -0.10282 0.13912 0.06549 49 4YZ -0.09548 -0.08993 0.14076 0.00518 0.12345 50 6 H 1S 0.05278 0.24197 -0.14210 0.08347 -0.05029 51 2S -0.07886 -0.07113 0.04211 0.02041 -0.01201 52 7 C 1S 0.00725 -0.05868 -0.06456 0.03097 -0.01899 53 2S 0.04487 -0.15516 -1.25696 1.00098 -0.01328 54 2PX -0.04632 0.09035 0.05908 0.02154 0.01018 55 2PY -0.03963 -0.07952 0.19780 -0.21271 -0.03179 56 2PZ -0.00746 -0.04943 -0.02445 0.04007 0.04306 57 3S -0.02029 1.77874 3.65330 -2.08408 0.35035 58 3PX -0.10234 0.20400 0.14070 0.04177 0.09882 59 3PY 0.10496 -0.44745 -1.88142 1.32997 -0.25645 60 3PZ 0.36436 0.09962 -0.11680 -0.25985 -0.02275 61 4XX 0.06908 -0.12486 0.07036 -0.10356 -0.01823 62 4YY -0.05065 0.39099 0.03620 0.02821 -0.18708 63 4ZZ 0.00290 -0.29952 0.11809 -0.15875 0.20186 64 4XY 0.16819 -0.29279 -0.03270 -0.14220 0.01672 65 4XZ 0.04687 -0.32766 -0.07592 0.00206 -0.18638 66 4YZ 0.02250 -0.09149 0.02094 -0.04333 -0.04097 67 8 H 1S 0.06055 -0.34309 0.00450 -0.11396 0.10022 68 2S -0.06059 0.13318 0.34072 -0.31218 0.07055 69 9 C 1S -0.03318 0.03224 0.07337 -0.00602 0.01468 70 2S -0.09580 0.18631 0.79796 -0.02119 0.05045 71 2PX -0.00941 0.06475 0.05962 -0.13048 0.04276 72 2PY -0.07481 -0.04915 0.01245 0.04635 -0.05072 73 2PZ 0.01332 -0.08501 -0.04853 -0.00382 -0.02754 74 3S 0.95401 -0.90624 -4.24446 1.01607 -0.31808 75 3PX -0.60164 0.48091 0.95257 0.42560 0.17455 76 3PY -0.33782 -0.09193 1.08745 -0.22546 0.00172 77 3PZ -0.24961 -0.26952 -0.63769 0.79357 -0.08873 78 4XX -0.49776 -0.02013 0.03668 0.30179 -0.03588 79 4YY 0.19451 0.10439 -0.07110 -0.10424 -0.00208 80 4ZZ 0.25597 -0.08831 -0.09129 -0.19409 0.06020 81 4XY -0.13730 0.10602 -0.17638 0.11442 0.08910 82 4XZ -0.25903 0.43520 0.08720 0.20148 0.07377 83 4YZ -0.35809 -0.04421 0.26932 0.01655 -0.02234 84 10 H 1S -0.40623 0.04874 0.33321 0.19924 0.00545 85 2S 0.06996 0.01142 -0.04066 0.11679 -0.02098 86 11 H 1S 0.39737 -0.10930 0.16628 -0.38445 -0.02953 87 2S 0.03365 -0.03378 0.01263 -0.22539 -0.00400 88 12 C 1S 0.03317 0.03224 -0.07337 0.00602 0.01468 89 2S 0.09578 0.18625 -0.79798 0.02120 0.05044 90 2PX 0.00940 0.06474 -0.05963 0.13048 0.04276 91 2PY -0.07481 0.04914 0.01245 0.04636 0.05073 92 2PZ -0.01332 -0.08501 0.04854 0.00382 -0.02754 93 3S -0.95394 -0.90596 4.24453 -1.01607 -0.31804 94 3PX 0.60160 0.48090 -0.95263 -0.42560 0.17454 95 3PY -0.33782 0.09199 1.08741 -0.22545 -0.00168 96 3PZ 0.24963 -0.26940 0.63772 -0.79358 -0.08873 97 4XX 0.49777 -0.02007 -0.03667 -0.30179 -0.03588 98 4YY -0.19451 0.10437 0.07109 0.10424 -0.00207 99 4ZZ -0.25597 -0.08834 0.09130 0.19409 0.06020 100 4XY -0.13729 -0.10605 -0.17637 0.11442 -0.08911 101 4XZ 0.25899 0.43522 -0.08724 -0.20148 0.07377 102 4YZ -0.35809 0.04421 0.26932 0.01655 0.02235 103 13 H 1S 0.40622 0.04876 -0.33322 -0.19924 0.00544 104 2S -0.06996 0.01142 0.04066 -0.11679 -0.02098 105 14 H 1S -0.39736 -0.10936 -0.16627 0.38444 -0.02953 106 2S -0.03364 -0.03380 -0.01262 0.22539 -0.00400 107 15 C 1S 0.00000 -0.00179 0.00000 0.00000 0.07924 108 2S 0.00001 -0.16505 0.00001 0.00000 -0.30883 109 2PX 0.00000 -0.04956 0.00001 0.00000 -0.37041 110 2PY -0.01934 0.00001 0.08637 -0.04160 0.00000 111 2PZ 0.00000 0.01366 0.00000 0.00000 0.34568 112 3S -0.00003 0.21313 0.00002 -0.00002 -2.09108 113 3PX -0.00002 0.24781 0.00001 -0.00001 -0.83671 114 3PY -0.03112 0.00001 0.12335 -0.06921 -0.00001 115 3PZ 0.00001 0.00752 0.00000 0.00000 0.49615 116 4XX 0.00002 -0.17596 0.00001 0.00000 0.00528 117 4YY -0.00001 0.04829 0.00000 0.00000 0.08302 118 4ZZ -0.00001 0.17661 -0.00001 0.00000 0.08538 119 4XY 0.10625 0.00001 0.22070 0.02360 0.00000 120 4XZ 0.00001 -0.07114 -0.00001 0.00000 0.59920 121 4YZ 0.16749 0.00001 0.07529 0.19581 0.00000 122 16 C 1S 0.01155 -0.00062 0.05246 -0.03560 0.02893 123 2S -0.04543 -0.03489 0.75148 -0.66389 0.03269 124 2PX 0.05023 -0.07784 -0.13400 0.05337 0.16733 125 2PY 0.02939 -0.00338 0.13393 -0.01147 -0.12890 126 2PZ -0.02210 -0.00020 0.16641 -0.07230 -0.05464 127 3S -0.35682 0.05203 -3.54972 2.23901 -0.59573 128 3PX -0.10189 0.09198 0.63219 0.45525 0.40626 129 3PY 0.37123 0.04199 1.49458 -0.70498 0.22556 130 3PZ 0.04074 -0.06925 -1.68615 0.56142 -0.43927 131 4XX 0.13700 0.08383 0.12260 0.20540 -0.12559 132 4YY -0.04382 -0.02288 -0.16993 0.00760 0.09068 133 4ZZ -0.04314 -0.05471 -0.08408 -0.12166 0.06600 134 4XY -0.21133 -0.00277 -0.23793 -0.35533 -0.05594 135 4XZ 0.07596 0.04356 -0.09333 0.24792 0.33180 136 4YZ -0.23435 0.00545 -0.22295 -0.26979 0.01827 137 17 C 1S -0.01155 -0.00062 -0.05246 0.03560 0.02893 138 2S 0.04543 -0.03498 -0.75146 0.66389 0.03267 139 2PX -0.05022 -0.07782 0.13400 -0.05337 0.16733 140 2PY 0.02939 0.00336 0.13393 -0.01147 0.12890 141 2PZ 0.02210 -0.00022 -0.16641 0.07230 -0.05465 142 3S 0.35681 0.05214 3.54970 -2.23898 -0.59566 143 3PX 0.10188 0.09206 -0.63221 -0.45524 0.40624 144 3PY 0.37123 -0.04199 1.49453 -0.70497 -0.22551 145 3PZ -0.04072 -0.06913 1.68616 -0.56143 -0.43924 146 4XX -0.13702 0.08377 -0.12261 -0.20540 -0.12559 147 4YY 0.04383 -0.02291 0.16994 -0.00760 0.09069 148 4ZZ 0.04315 -0.05460 0.08408 0.12165 0.06600 149 4XY -0.21134 0.00278 -0.23794 -0.35533 0.05592 150 4XZ -0.07597 0.04354 0.09331 -0.24792 0.33180 151 4YZ -0.23435 -0.00546 -0.22294 -0.26979 -0.01826 152 18 H 1S -0.00001 0.12322 0.00000 0.00000 -0.04785 153 2S 0.00000 0.04317 0.00000 0.00000 0.06086 154 19 H 1S -0.01993 -0.00644 -0.15774 -0.07878 0.02122 155 2S -0.08716 -0.05374 -0.53082 0.09015 -0.18041 156 20 H 1S 0.01992 -0.00646 0.15773 0.07878 0.02123 157 2S 0.08717 -0.05372 0.53082 -0.09015 -0.18039 158 21 H 1S 0.00001 -0.14041 0.00000 0.00000 0.09121 159 2S 0.00000 0.02934 -0.00001 0.00000 0.08916 160 22 O 1S -0.00185 0.00627 0.00253 -0.00053 -0.05318 161 2S 0.05519 -0.00210 0.06124 0.10221 -0.85923 162 2PX 0.02036 0.00667 -0.00924 0.02396 0.01058 163 2PY 0.02932 -0.01685 -0.01296 0.02702 -0.10172 164 2PZ 0.01431 -0.02171 -0.00464 -0.01365 -0.01974 165 3S -0.03035 -0.09245 -0.82844 -0.01482 2.75811 166 3PX -0.00732 0.00099 -0.31678 0.07310 0.18875 167 3PY -0.11536 -0.01107 -0.06389 -0.10281 1.20384 168 3PZ -0.07854 0.03766 0.05378 -0.00161 0.03563 169 4XX -0.20519 0.02683 -0.19144 -0.16233 -0.23320 170 4YY -0.04497 0.03657 0.07571 -0.13387 0.41772 171 4ZZ 0.24384 -0.02382 0.15468 0.28101 -0.43607 172 4XY -0.00355 0.03790 0.04938 -0.06569 0.07625 173 4XZ -0.08712 0.06636 -0.33868 -0.00610 -0.20735 174 4YZ 0.06625 0.09220 0.06444 0.05600 0.08552 175 23 O 1S 0.00185 0.00627 -0.00253 0.00053 -0.05318 176 2S -0.05520 -0.00207 -0.06123 -0.10222 -0.85923 177 2PX -0.02036 0.00667 0.00924 -0.02396 0.01058 178 2PY 0.02932 0.01684 -0.01296 0.02702 0.10172 179 2PZ -0.01431 -0.02172 0.00464 0.01365 -0.01974 180 3S 0.03040 -0.09248 0.82839 0.01485 2.75812 181 3PX 0.00731 0.00101 0.31678 -0.07310 0.18876 182 3PY -0.11538 0.01110 -0.06386 -0.10282 -1.20384 183 3PZ 0.07852 0.03771 -0.05379 0.00161 0.03560 184 4XX 0.20517 0.02691 0.19144 0.16232 -0.23320 185 4YY 0.04496 0.03655 -0.07573 0.13387 0.41772 186 4ZZ -0.24384 -0.02389 -0.15466 -0.28101 -0.43608 187 4XY -0.00354 -0.03790 0.04938 -0.06569 -0.07625 188 4XZ 0.08711 0.06643 0.33868 0.00610 -0.20735 189 4YZ 0.06628 -0.09223 0.06445 0.05601 -0.08550 166 167 168 169 170 V V V V V Eigenvalues -- 2.63290 2.65854 2.68553 2.69545 2.70089 1 1 C 1S -0.05187 0.04732 0.00867 0.00432 -0.01676 2 2S 0.03274 0.51738 -0.17113 -0.01769 0.16121 3 2PX -0.01495 0.05985 0.04439 0.16371 0.07148 4 2PY 0.13887 0.01880 -0.08505 -0.07750 0.06866 5 2PZ 0.17556 -0.16449 -0.09815 -0.28879 -0.15732 6 3S 1.38422 -3.08767 -0.07213 -0.42985 -0.39029 7 3PX 0.01756 -0.12309 -0.28627 0.59436 0.20878 8 3PY 0.62311 -1.63679 0.09075 -0.12680 -0.39709 9 3PZ 0.36036 -0.49330 -0.09734 -0.92073 -0.24803 10 4XX -0.07995 0.19299 0.16669 0.36230 0.24847 11 4YY -0.39047 -0.18055 -0.03151 -0.23690 -0.09165 12 4ZZ 0.40191 -0.08664 -0.16499 -0.19519 -0.24057 13 4XY -0.08051 -0.01495 -0.21664 0.30877 0.00560 14 4XZ -0.56977 0.16838 -0.11264 -0.15598 -0.26316 15 4YZ 0.18067 -0.21321 -0.00710 -0.62534 -0.03749 16 2 H 1S 0.20998 0.06279 0.04393 0.13700 0.01774 17 2S 0.01889 -0.30914 -0.07308 -0.07347 -0.11233 18 3 C 1S 0.03544 -0.09154 0.00452 -0.02786 -0.05072 19 2S 0.11398 -0.31517 0.01575 0.05851 -0.06233 20 2PX -0.08417 0.03369 0.02751 0.10003 0.01244 21 2PY 0.28057 0.20391 -0.11838 -0.06399 0.25803 22 2PZ 0.27847 -0.11105 -0.00521 -0.24040 -0.01539 23 3S -1.08608 4.71652 -0.53081 1.12594 1.95264 24 3PX -0.13948 0.70216 0.16134 0.14377 0.11792 25 3PY 0.01490 1.45984 -0.51942 -0.41071 0.73492 26 3PZ 0.59024 -1.69758 -0.02975 -0.50739 -0.52682 27 4XX 0.27034 -0.51690 0.15057 -0.09626 -0.23082 28 4YY -0.13474 0.47750 -0.23339 -0.19877 0.48613 29 4ZZ -0.18672 0.06287 0.02479 0.41938 -0.26876 30 4XY 0.08673 0.09047 -0.27897 -0.08769 -0.29920 31 4XZ 0.00767 -0.33023 -0.25938 -0.31841 -0.14643 32 4YZ -0.36435 -0.17760 0.24238 0.17008 -0.00236 33 4 H 1S -0.09755 -0.21310 0.07177 -0.12875 0.03621 34 2S -0.06968 0.54920 -0.07515 0.11434 0.11655 35 5 C 1S 0.03545 0.09154 -0.00452 -0.02786 0.05072 36 2S 0.11401 0.31517 -0.01575 0.05850 0.06232 37 2PX -0.08416 -0.03369 -0.02752 0.10002 -0.01244 38 2PY -0.28056 0.20391 -0.11840 0.06398 0.25804 39 2PZ 0.27847 0.11105 0.00523 -0.24041 0.01538 40 3S -1.08624 -4.71649 0.53071 1.12607 -1.95260 41 3PX -0.13948 -0.70217 -0.16135 0.14377 -0.11793 42 3PY -0.01482 1.45981 -0.51945 0.41066 0.73492 43 3PZ 0.59029 1.69759 0.02980 -0.50743 0.52681 44 4XX 0.27037 0.51690 -0.15055 -0.09628 0.23082 45 4YY -0.13477 -0.47750 0.23338 -0.19875 -0.48613 46 4ZZ -0.18671 -0.06287 -0.02482 0.41938 0.26876 47 4XY -0.08671 0.09048 -0.27899 0.08768 -0.29919 48 4XZ 0.00766 0.33022 0.25939 -0.31840 0.14643 49 4YZ 0.36434 -0.17761 0.24241 -0.17008 -0.00238 50 6 H 1S -0.09755 0.21310 -0.07177 -0.12876 -0.03621 51 2S -0.06970 -0.54920 0.07514 0.11436 -0.11655 52 7 C 1S -0.05187 -0.04732 -0.00867 0.00432 0.01676 53 2S 0.03276 -0.51738 0.17113 -0.01767 -0.16121 54 2PX -0.01495 -0.05985 -0.04440 0.16370 -0.07148 55 2PY -0.13887 0.01880 -0.08506 0.07750 0.06866 56 2PZ 0.17556 0.16449 0.09818 -0.28879 0.15731 57 3S 1.38419 3.08765 0.07221 -0.42993 0.39023 58 3PX 0.01756 0.12312 0.28625 0.59437 -0.20878 59 3PY -0.62311 -1.63679 0.09072 0.12686 -0.39707 60 3PZ 0.36037 0.49327 0.09741 -0.92074 0.24801 61 4XX -0.07996 -0.19298 -0.16671 0.36230 -0.24846 62 4YY -0.39047 0.18055 0.03151 -0.23692 0.09166 63 4ZZ 0.40190 0.08663 0.16502 -0.19517 0.24056 64 4XY 0.08052 -0.01496 -0.21663 -0.30877 0.00559 65 4XZ -0.56977 -0.16838 0.11263 -0.15598 0.26318 66 4YZ -0.18070 -0.21320 -0.00715 0.62534 -0.03748 67 8 H 1S 0.20998 -0.06278 -0.04393 0.13699 -0.01774 68 2S 0.01889 0.30913 0.07308 -0.07348 0.11233 69 9 C 1S 0.02363 0.02329 -0.05013 0.03815 -0.00716 70 2S -0.05195 0.08738 0.02074 -0.08336 0.14494 71 2PX 0.11308 0.07837 0.00333 0.15153 -0.07218 72 2PY -0.10391 0.01492 -0.20708 -0.05614 0.03676 73 2PZ -0.09528 -0.05599 0.01557 -0.11312 0.04039 74 3S -0.38447 -1.61386 1.00782 -0.72983 -0.34796 75 3PX 0.21998 0.24515 0.00589 0.28609 0.05564 76 3PY 0.02506 0.41260 -0.76028 -0.23829 0.50841 77 3PZ -0.10811 -0.33111 -0.21471 -0.22838 0.18252 78 4XX -0.08071 -0.03255 -0.36492 -0.11547 -0.03849 79 4YY -0.02770 -0.05026 0.63552 0.13668 -0.07457 80 4ZZ 0.18320 0.10441 -0.40277 0.04560 0.03811 81 4XY 0.17965 -0.06895 -0.07934 0.17798 -0.27703 82 4XZ 0.12837 -0.00584 0.03997 0.28814 -0.22654 83 4YZ -0.10546 0.03960 0.12647 -0.16656 0.25676 84 10 H 1S -0.07236 0.00801 0.07832 -0.04887 0.10660 85 2S 0.06223 0.05627 -0.08952 -0.01761 -0.04155 86 11 H 1S -0.04125 0.10357 0.07556 -0.00895 0.08902 87 2S -0.03334 0.00445 -0.00871 0.00808 -0.14022 88 12 C 1S 0.02363 -0.02329 0.05013 0.03816 0.00716 89 2S -0.05195 -0.08738 -0.02073 -0.08336 -0.14494 90 2PX 0.11308 -0.07837 -0.00334 0.15153 0.07217 91 2PY 0.10392 0.01492 -0.20708 0.05613 0.03675 92 2PZ -0.09528 0.05599 -0.01557 -0.11312 -0.04039 93 3S -0.38448 1.61386 -1.00780 -0.72993 0.34799 94 3PX 0.21998 -0.24515 -0.00588 0.28610 -0.05566 95 3PY -0.02503 0.41260 -0.76029 0.23824 0.50841 96 3PZ -0.10814 0.33112 0.21471 -0.22838 -0.18251 97 4XX -0.08071 0.03255 0.36492 -0.11545 0.03850 98 4YY -0.02769 0.05025 -0.63553 0.13664 0.07456 99 4ZZ 0.18319 -0.10441 0.40278 0.04562 -0.03810 100 4XY -0.17966 -0.06895 -0.07932 -0.17799 -0.27702 101 4XZ 0.12838 0.00584 -0.03999 0.28813 0.22653 102 4YZ 0.10546 0.03960 0.12645 0.16658 0.25677 103 13 H 1S -0.07235 -0.00801 -0.07832 -0.04887 -0.10660 104 2S 0.06223 -0.05626 0.08953 -0.01761 0.04155 105 14 H 1S -0.04124 -0.10357 -0.07556 -0.00895 -0.08902 106 2S -0.03333 -0.00446 0.00871 0.00808 0.14022 107 15 C 1S -0.02820 0.00000 0.00000 0.00509 0.00000 108 2S 0.02161 0.00000 0.00000 0.04200 0.00000 109 2PX 0.10628 0.00000 0.00000 -0.00354 0.00000 110 2PY 0.00000 0.23758 0.02852 0.00000 -0.26341 111 2PZ -0.12240 0.00001 0.00000 0.01811 0.00000 112 3S 0.82274 -0.00002 0.00001 -0.14147 0.00001 113 3PX 0.39887 0.00000 0.00000 -0.09477 0.00000 114 3PY -0.00001 0.38398 0.07602 0.00000 -0.32355 115 3PZ -0.13747 0.00001 0.00000 -0.03408 0.00000 116 4XX 0.03505 0.00000 0.00000 0.02744 0.00000 117 4YY -0.06655 0.00000 0.00000 -0.03738 0.00001 118 4ZZ 0.00602 0.00000 0.00000 -0.02050 0.00000 119 4XY -0.00001 0.28772 0.03955 0.00000 -0.29466 120 4XZ -0.21438 0.00001 0.00000 0.01653 0.00000 121 4YZ 0.00000 -0.31461 -0.05461 0.00000 0.25011 122 16 C 1S -0.00740 0.02835 0.03039 -0.00374 -0.03090 123 2S -0.13446 -0.01264 -0.08606 -0.01230 -0.07247 124 2PX -0.09616 -0.09863 0.06046 -0.04097 0.01474 125 2PY 0.03293 0.22609 0.14233 0.01515 -0.20927 126 2PZ -0.01806 0.01274 -0.03746 0.02661 -0.03795 127 3S 0.31715 -0.80321 -0.80668 0.13283 1.06274 128 3PX -0.09046 -0.28582 0.06680 -0.06461 0.02412 129 3PY 0.00482 0.49728 0.40242 0.01684 -0.72538 130 3PZ 0.18382 0.11583 0.06443 0.03497 0.14236 131 4XX 0.01820 0.21038 0.15753 0.03075 -0.27673 132 4YY -0.00746 -0.44981 -0.31136 -0.01512 0.45843 133 4ZZ 0.02581 0.23200 0.18615 0.01073 -0.13410 134 4XY 0.06198 -0.00072 0.02771 -0.03054 0.00429 135 4XZ -0.13570 -0.14522 0.10579 -0.05313 -0.03568 136 4YZ -0.00026 0.02991 0.15127 0.01258 -0.14518 137 17 C 1S -0.00739 -0.02835 -0.03039 -0.00374 0.03090 138 2S -0.13442 0.01264 0.08605 -0.01230 0.07248 139 2PX -0.09616 0.09863 -0.06045 -0.04098 -0.01474 140 2PY -0.03295 0.22610 0.14233 -0.01515 -0.20927 141 2PZ -0.01805 -0.01273 0.03746 0.02661 0.03795 142 3S 0.31690 0.80321 0.80669 0.13286 -1.06274 143 3PX -0.09045 0.28583 -0.06680 -0.06461 -0.02412 144 3PY -0.00493 0.49727 0.40242 -0.01682 -0.72538 145 3PZ 0.18375 -0.11583 -0.06441 0.03496 -0.14238 146 4XX 0.01822 -0.21038 -0.15754 0.03074 0.27673 147 4YY -0.00750 0.44980 0.31135 -0.01510 -0.45843 148 4ZZ 0.02583 -0.23199 -0.18614 0.01072 0.13410 149 4XY -0.06197 -0.00073 0.02770 0.03054 0.00430 150 4XZ -0.13570 0.14523 -0.10579 -0.05313 0.03568 151 4YZ 0.00025 0.02993 0.15128 -0.01257 -0.14520 152 18 H 1S 0.00961 0.00000 0.00000 -0.01943 0.00000 153 2S 0.02431 0.00000 0.00000 -0.02392 0.00000 154 19 H 1S -0.06606 0.04620 0.13311 -0.00809 -0.12061 155 2S 0.08299 0.01456 -0.03313 -0.03153 0.22319 156 20 H 1S -0.06606 -0.04620 -0.13311 -0.00810 0.12062 157 2S 0.08296 -0.01457 0.03314 -0.03153 -0.22320 158 21 H 1S -0.05741 0.00000 0.00000 0.03385 0.00000 159 2S -0.07442 0.00000 0.00000 0.03107 0.00000 160 22 O 1S 0.01672 -0.03423 -0.00352 0.00524 0.01773 161 2S 0.31759 -0.21118 0.07632 0.00130 0.19111 162 2PX 0.00729 0.04126 0.03340 -0.01511 -0.02101 163 2PY 0.03192 0.02007 0.00968 0.00922 -0.00170 164 2PZ 0.00070 0.00686 -0.01971 -0.00433 0.01403 165 3S -1.01829 0.87101 -0.11873 -0.07210 -0.54146 166 3PX -0.11608 -0.07662 -0.13817 -0.05688 0.14027 167 3PY -0.40850 0.30034 -0.02506 -0.02466 -0.24665 168 3PZ -0.01814 0.01611 0.10392 0.08821 -0.09950 169 4XX 0.05864 -0.05397 -0.03412 -0.01336 0.09908 170 4YY -0.16256 0.14828 0.03452 0.03567 -0.15047 171 4ZZ 0.18019 -0.22800 -0.01147 0.00513 0.08032 172 4XY -0.03908 -0.06179 -0.05132 -0.07669 0.11441 173 4XZ 0.03351 -0.15816 0.06354 0.04860 0.11893 174 4YZ -0.04110 0.05222 0.02810 0.03165 -0.09229 175 23 O 1S 0.01672 0.03423 0.00352 0.00524 -0.01773 176 2S 0.31760 0.21117 -0.07632 0.00130 -0.19111 177 2PX 0.00729 -0.04125 -0.03340 -0.01511 0.02101 178 2PY -0.03192 0.02007 0.00968 -0.00922 -0.00169 179 2PZ 0.00070 -0.00686 0.01971 -0.00433 -0.01402 180 3S -1.01832 -0.87097 0.11872 -0.07210 0.54145 181 3PX -0.11611 0.07662 0.13817 -0.05687 -0.14027 182 3PY 0.40850 0.30032 -0.02504 0.02466 -0.24666 183 3PZ -0.01812 -0.01610 -0.10393 0.08821 0.09949 184 4XX 0.05863 0.05396 0.03413 -0.01335 -0.09909 185 4YY -0.16255 -0.14828 -0.03453 0.03567 0.15049 186 4ZZ 0.18019 0.22800 0.01148 0.00512 -0.08032 187 4XY 0.03909 -0.06179 -0.05132 0.07668 0.11441 188 4XZ 0.03350 0.15815 -0.06355 0.04860 -0.11892 189 4YZ 0.04109 0.05221 0.02810 -0.03165 -0.09229 171 172 173 174 175 V V V V V Eigenvalues -- 2.73517 2.75551 2.83976 2.85338 2.86959 1 1 C 1S -0.00360 -0.08033 -0.00172 -0.05320 -0.00934 2 2S -0.05601 -0.88642 0.07821 -0.90316 -0.07440 3 2PX 0.00524 0.07531 -0.01095 -0.03428 -0.00022 4 2PY -0.00893 -0.00328 0.00634 -0.08644 -0.01451 5 2PZ -0.01716 0.11321 -0.06095 0.02169 -0.02444 6 3S 0.13287 4.65251 -0.31784 2.77919 0.31370 7 3PX 0.01525 0.39309 -0.07798 -0.38068 0.10305 8 3PY 0.00251 2.15526 -0.18923 1.31935 0.12018 9 3PZ -0.12184 0.18117 0.00098 0.23315 -0.25045 10 4XX 0.02255 0.05512 0.03769 0.14033 0.04428 11 4YY 0.01993 0.16923 -0.03747 0.04584 -0.02564 12 4ZZ -0.02508 0.00320 -0.06231 0.05541 -0.01563 13 4XY 0.03726 0.15447 -0.03399 -0.16465 0.05531 14 4XZ 0.02216 -0.41420 0.02568 -0.02808 -0.01746 15 4YZ -0.01660 0.16457 -0.04059 0.08172 -0.06358 16 2 H 1S -0.03803 -0.11001 0.01647 -0.03230 -0.00169 17 2S 0.02067 0.51367 -0.09161 0.21559 0.03581 18 3 C 1S -0.00377 0.04721 -0.01113 0.00235 -0.00772 19 2S -0.06094 0.33422 -0.07626 -0.17609 0.05107 20 2PX 0.00348 -0.02729 0.00420 -0.03764 -0.01410 21 2PY -0.02545 0.12730 -0.02848 0.01483 0.00376 22 2PZ -0.01260 0.13722 -0.01817 0.11984 -0.01990 23 3S 0.12444 -3.80774 0.53843 -1.21873 0.09668 24 3PX 0.00070 -0.82281 0.06820 -0.34839 0.03221 25 3PY 0.00980 -0.73706 0.16488 0.06315 -0.07425 26 3PZ -0.06285 1.92309 -0.28303 0.62617 -0.05470 27 4XX -0.01223 0.19190 -0.01809 0.08913 -0.02499 28 4YY 0.01249 0.18517 -0.04498 -0.03319 -0.04338 29 4ZZ 0.02055 -0.37518 0.05669 -0.03426 0.02882 30 4XY -0.01922 -0.18326 -0.03799 -0.11855 -0.01421 31 4XZ 0.02530 0.15631 -0.02281 0.08019 0.00253 32 4YZ 0.02695 0.03409 0.00738 -0.00911 0.02892 33 4 H 1S 0.02355 0.10251 -0.00273 0.03394 0.00219 34 2S -0.00937 -0.49599 0.08147 -0.12650 0.02665 35 5 C 1S -0.00377 -0.04721 0.01113 -0.00235 -0.00771 36 2S -0.06099 -0.33421 0.07626 0.17609 0.05108 37 2PX 0.00349 0.02729 -0.00419 0.03764 -0.01410 38 2PY 0.02548 0.12730 -0.02848 0.01483 -0.00377 39 2PZ -0.01262 -0.13721 0.01817 -0.11984 -0.01990 40 3S 0.12498 3.80768 -0.53842 1.21873 0.09660 41 3PX 0.00082 0.82281 -0.06820 0.34839 0.03219 42 3PY -0.00990 -0.73703 0.16487 0.06316 0.07427 43 3PZ -0.06313 -1.92307 0.28302 -0.62617 -0.05466 44 4XX -0.01225 -0.19189 0.01809 -0.08913 -0.02499 45 4YY 0.01245 -0.18518 0.04498 0.03319 -0.04337 46 4ZZ 0.02062 0.37517 -0.05668 0.03426 0.02881 47 4XY 0.01919 -0.18326 -0.03799 -0.11855 0.01421 48 4XZ 0.02528 -0.15630 0.02281 -0.08019 0.00254 49 4YZ -0.02695 0.03408 0.00738 -0.00911 -0.02893 50 6 H 1S 0.02353 -0.10251 0.00273 -0.03394 0.00219 51 2S -0.00929 0.49599 -0.08147 0.12649 0.02664 52 7 C 1S -0.00358 0.08033 0.00172 0.05320 -0.00934 53 2S -0.05589 0.88642 -0.07821 0.90316 -0.07441 54 2PX 0.00523 -0.07531 0.01095 0.03429 -0.00022 55 2PY 0.00893 -0.00328 0.00634 -0.08644 0.01451 56 2PZ -0.01718 -0.11320 0.06095 -0.02169 -0.02443 57 3S 0.13219 -4.65248 0.31782 -2.77922 0.31378 58 3PX 0.01519 -0.39312 0.07798 0.38067 0.10307 59 3PY -0.00220 2.15524 -0.18922 1.31937 -0.12022 60 3PZ -0.12187 -0.18112 -0.00099 -0.23314 -0.25045 61 4XX 0.02254 -0.05514 -0.03769 -0.14034 0.04427 62 4YY 0.01991 -0.16922 0.03747 -0.04584 -0.02563 63 4ZZ -0.02508 -0.00319 0.06231 -0.05541 -0.01563 64 4XY -0.03724 0.15447 -0.03399 -0.16465 -0.05531 65 4XZ 0.02223 0.41419 -0.02568 0.02808 -0.01747 66 4YZ 0.01662 0.16456 -0.04059 0.08171 0.06357 67 8 H 1S -0.03801 0.11000 -0.01647 0.03229 -0.00169 68 2S 0.02060 -0.51366 0.09161 -0.21559 0.03582 69 9 C 1S 0.00454 -0.04134 0.00242 -0.02723 0.01281 70 2S 0.04356 -0.28769 -0.00113 -0.15210 0.08679 71 2PX -0.00266 -0.15495 0.02032 -0.07646 0.00750 72 2PY -0.00291 0.13798 -0.01693 -0.03678 -0.03039 73 2PZ -0.00173 0.13650 -0.00726 0.02576 -0.02309 74 3S -0.14493 2.60766 -0.15667 1.64850 -0.37204 75 3PX 0.08753 -0.94476 0.03263 -0.10417 0.22450 76 3PY -0.02633 0.00377 -0.05284 -0.51348 -0.02997 77 3PZ -0.02849 0.67424 -0.05184 0.30819 -0.05832 78 4XX -0.00450 0.21984 -0.05854 -0.06480 -0.03622 79 4YY 0.01392 -0.38229 0.06789 0.12483 0.02591 80 4ZZ -0.01384 0.15585 0.01085 -0.06280 0.01054 81 4XY 0.00884 -0.08377 -0.01223 0.00059 0.02816 82 4XZ 0.02305 -0.25796 -0.01071 0.03217 0.04838 83 4YZ 0.00775 0.09499 0.00403 -0.03284 -0.00379 84 10 H 1S 0.03280 -0.14209 -0.00258 -0.03227 0.03994 85 2S -0.03620 -0.01422 0.02353 -0.01048 -0.03340 86 11 H 1S -0.00482 -0.09205 0.03578 -0.08314 -0.00108 87 2S -0.00661 -0.00361 0.00517 -0.12897 -0.04153 88 12 C 1S 0.00454 0.04134 -0.00242 0.02723 0.01280 89 2S 0.04360 0.28769 0.00112 0.15210 0.08678 90 2PX -0.00264 0.15495 -0.02032 0.07646 0.00749 91 2PY 0.00293 0.13799 -0.01693 -0.03678 0.03039 92 2PZ -0.00175 -0.13650 0.00726 -0.02576 -0.02309 93 3S -0.14529 -2.60765 0.15668 -1.64849 -0.37198 94 3PX 0.08766 0.94475 -0.03263 0.10417 0.22448 95 3PY 0.02636 0.00378 -0.05284 -0.51348 0.02998 96 3PZ -0.02860 -0.67425 0.05184 -0.30819 -0.05831 97 4XX -0.00453 -0.21984 0.05854 0.06480 -0.03622 98 4YY 0.01398 0.38229 -0.06789 -0.12483 0.02590 99 4ZZ -0.01387 -0.15585 -0.01085 0.06279 0.01054 100 4XY -0.00885 -0.08378 -0.01223 0.00059 -0.02816 101 4XZ 0.02309 0.25796 0.01070 -0.03217 0.04837 102 4YZ -0.00773 0.09501 0.00403 -0.03284 0.00379 103 13 H 1S 0.03282 0.14209 0.00258 0.03227 0.03994 104 2S -0.03620 0.01422 -0.02353 0.01048 -0.03340 105 14 H 1S -0.00480 0.09205 -0.03578 0.08315 -0.00108 106 2S -0.00661 0.00361 -0.00517 0.12897 -0.04153 107 15 C 1S 0.05042 0.00000 0.00000 0.00000 -0.08259 108 2S -0.06206 0.00001 0.00000 0.00000 0.15470 109 2PX -0.15252 0.00002 0.00000 0.00000 0.27040 110 2PY 0.00001 0.28421 0.45999 0.46957 0.00001 111 2PZ 0.14939 -0.00001 0.00001 0.00001 -0.25161 112 3S -1.25089 0.00011 -0.00003 -0.00002 1.98895 113 3PX -0.18397 0.00002 -0.00001 -0.00001 0.40566 114 3PY 0.00001 0.33192 0.43716 0.26993 0.00001 115 3PZ 0.10876 -0.00001 0.00001 0.00000 -0.33442 116 4XX 0.43618 -0.00003 0.00001 0.00000 -0.28377 117 4YY -0.76219 0.00006 -0.00001 0.00001 0.46049 118 4ZZ 0.41404 -0.00003 0.00000 0.00000 -0.25617 119 4XY 0.00002 0.31308 0.30563 0.44983 0.00000 120 4XZ -0.02230 0.00000 0.00000 0.00001 -0.18879 121 4YZ -0.00002 -0.23912 -0.37366 -0.27563 0.00000 122 16 C 1S 0.03032 0.01236 -0.04041 -0.11356 0.03979 123 2S -0.05145 0.01266 -0.14468 -0.92954 -0.15561 124 2PX 0.24508 0.08827 0.00947 -0.24721 0.34734 125 2PY -0.16266 0.18000 -0.28861 -0.14058 -0.10570 126 2PZ -0.12037 0.03926 -0.05542 -0.01626 -0.20701 127 3S -0.68143 -0.46276 1.88542 6.26139 -1.13925 128 3PX 0.20702 0.08356 -0.24690 -0.80049 0.47131 129 3PY -0.18332 0.61056 -0.88909 -2.33341 -0.35643 130 3PZ -0.19769 0.08169 0.46516 2.16601 -0.37032 131 4XX -0.04172 0.25473 -0.24362 -0.00558 -0.26441 132 4YY -0.04340 -0.45798 0.58752 0.28970 0.21204 133 4ZZ 0.11686 0.10489 -0.27826 -0.08915 0.00467 134 4XY 0.23989 -0.01266 -0.46103 0.16861 0.17651 135 4XZ 0.18036 0.14836 -0.01723 -0.35317 0.40161 136 4YZ -0.14905 0.15668 0.38848 -0.44573 -0.12413 137 17 C 1S 0.03032 -0.01236 0.04041 0.11355 0.03980 138 2S -0.05146 -0.01267 0.14468 0.92953 -0.15560 139 2PX 0.24507 -0.08829 -0.00948 0.24721 0.34734 140 2PY 0.16268 0.17998 -0.28861 -0.14058 0.10569 141 2PZ -0.12038 -0.03924 0.05542 0.01626 -0.20701 142 3S -0.68140 0.46285 -1.88540 -6.26135 -1.13937 143 3PX 0.20700 -0.08359 0.24689 0.80049 0.47132 144 3PY 0.18339 0.61056 -0.88908 -2.33337 0.35639 145 3PZ -0.19770 -0.08164 -0.46517 -2.16604 -0.37034 146 4XX -0.04174 -0.25472 0.24363 0.00559 -0.26440 147 4YY -0.04335 0.45799 -0.58754 -0.28969 0.21201 148 4ZZ 0.11685 -0.10490 0.27828 0.08913 0.00468 149 4XY -0.23988 -0.01263 -0.46103 0.16860 -0.17653 150 4XZ 0.18034 -0.14838 0.01721 0.35317 0.40162 151 4YZ 0.14906 0.15668 0.38846 -0.44574 0.12414 152 18 H 1S -0.08212 0.00001 0.00000 0.00000 0.00111 153 2S 0.18918 -0.00001 0.00000 0.00000 -0.13784 154 19 H 1S -0.00035 0.14492 0.20808 -0.31695 0.03298 155 2S 0.07342 -0.23126 0.09049 0.78276 0.04768 156 20 H 1S -0.00036 -0.14492 -0.20809 0.31696 0.03298 157 2S 0.07345 0.23126 -0.09049 -0.78277 0.04767 158 21 H 1S -0.07394 0.00000 0.00000 0.00000 -0.04682 159 2S 0.21981 -0.00002 0.00000 0.00000 -0.13568 160 22 O 1S -0.05282 -0.01152 -0.03962 -0.02076 -0.00728 161 2S -0.47232 -0.20323 -0.30043 -0.88288 -0.09027 162 2PX 0.00562 0.01333 0.02569 -0.05146 -0.06061 163 2PY 0.05162 0.01094 0.01316 -0.05743 0.05714 164 2PZ 0.00011 -0.02567 -0.02155 0.00537 0.04160 165 3S 1.73676 0.58369 1.25709 2.88329 0.32006 166 3PX 0.18120 -0.12573 -0.01408 0.70708 1.16788 167 3PY 0.37619 0.21429 0.35982 0.98730 -0.34348 168 3PZ -0.04141 0.16766 0.10892 -0.10407 -0.79042 169 4XX 0.24452 -0.10108 0.08380 0.02783 0.35603 170 4YY -0.40948 0.14960 -0.08189 0.28374 -0.33291 171 4ZZ -0.07526 -0.03482 -0.17910 -0.23014 0.00725 172 4XY -0.18841 -0.17386 -0.41457 0.10618 0.65176 173 4XZ -0.58798 -0.05751 -0.23039 -0.13450 -0.23647 174 4YZ 0.19211 0.13084 0.28754 0.11527 -0.45842 175 23 O 1S -0.05282 0.01153 0.03962 0.02077 -0.00727 176 2S -0.47231 0.20331 0.30043 0.88287 -0.09026 177 2PX 0.00563 -0.01333 -0.02568 0.05146 -0.06061 178 2PY -0.05162 0.01095 0.01316 -0.05743 -0.05714 179 2PZ 0.00011 0.02567 0.02155 -0.00537 0.04160 180 3S 1.73672 -0.58397 -1.25707 -2.88329 0.32000 181 3PX 0.18120 0.12571 0.01405 -0.70710 1.16786 182 3PY -0.37617 0.21438 0.35981 0.98729 0.34351 183 3PZ -0.04143 -0.16767 -0.10890 0.10409 -0.79041 184 4XX 0.24453 0.10106 -0.08380 -0.02784 0.35604 185 4YY -0.40949 -0.14956 0.08188 -0.28374 -0.33293 186 4ZZ -0.07527 0.03484 0.17911 0.23014 0.00727 187 4XY 0.18842 -0.17390 -0.41456 0.10619 -0.65175 188 4XZ -0.58797 0.05759 0.23037 0.13450 -0.23647 189 4YZ -0.19211 0.13088 0.28753 0.11525 0.45842 176 177 178 179 180 V V V V V Eigenvalues -- 2.93931 3.12534 3.13300 4.01600 4.11848 1 1 C 1S -0.00602 -0.04525 0.03697 -0.01058 0.01868 2 2S 0.11948 -0.49866 -0.18490 -0.10367 0.51337 3 2PX -0.15153 0.00407 0.02836 -0.01319 0.02046 4 2PY 0.12279 -0.03578 -0.08270 -0.01726 0.00719 5 2PZ 0.30073 0.03020 -0.19959 -0.00832 -0.05424 6 3S 0.65521 2.16782 -1.10144 0.41993 -1.80356 7 3PX -0.67639 0.03472 -0.23959 0.10989 -0.01515 8 3PY 0.18702 1.05844 -0.46182 0.20935 -1.03280 9 3PZ 1.25633 -0.10280 -0.18395 -0.15751 0.05378 10 4XX -0.22912 0.13319 0.02533 0.03067 -0.14749 11 4YY 0.05648 -0.13468 0.46213 -0.01626 -0.08901 12 4ZZ 0.23705 0.13842 -0.36443 0.01324 -0.13791 13 4XY -0.28316 -0.00937 0.00701 0.01886 0.01936 14 4XZ 0.01309 -0.16939 0.39919 -0.00709 0.08662 15 4YZ 0.53982 -0.02843 0.00122 -0.03829 -0.01429 16 2 H 1S -0.02371 0.05900 -0.21102 0.00422 -0.00807 17 2S 0.05567 0.18391 0.03016 0.07246 -0.25036 18 3 C 1S 0.00506 0.01729 -0.05134 0.02064 0.05331 19 2S 0.01831 -0.18452 0.03347 -0.19711 -0.54057 20 2PX -0.08162 -0.01305 0.00570 -0.00671 0.05297 21 2PY 0.40689 -0.03905 0.06038 -0.02940 0.05012 22 2PZ 0.23149 0.07092 -0.07866 -0.00272 -0.05126 23 3S -0.30567 -1.13698 1.67266 -0.05280 1.17406 24 3PX -0.24303 -0.32814 0.33134 -0.05236 0.18384 25 3PY 1.30895 -0.31505 0.40936 0.02455 0.35267 26 3PZ 0.99159 0.47363 -0.72977 0.01622 -0.61371 27 4XX -0.02869 0.14859 -0.29093 0.09777 0.18978 28 4YY 0.64774 -0.16667 0.33231 0.09606 0.38766 29 4ZZ -0.59838 0.11328 -0.11915 0.09010 0.31411 30 4XY 0.17263 0.00968 -0.21338 -0.01657 -0.01124 31 4XZ 0.24737 -0.00186 0.06959 0.03140 -0.05286 32 4YZ -0.34438 -0.21650 0.67747 0.00204 0.03134 33 4 H 1S 0.00891 -0.10656 0.29264 -0.00293 -0.03468 34 2S -0.03766 -0.10819 0.04232 0.01702 0.19377 35 5 C 1S -0.00506 -0.01729 0.05134 0.02064 -0.05331 36 2S -0.01831 0.18452 -0.03347 -0.19711 0.54057 37 2PX 0.08162 0.01305 -0.00570 -0.00671 -0.05297 38 2PY 0.40690 -0.03905 0.06038 0.02940 0.05012 39 2PZ -0.23149 -0.07092 0.07866 -0.00272 0.05126 40 3S 0.30567 1.13698 -1.67265 -0.05279 -1.17408 41 3PX 0.24302 0.32815 -0.33134 -0.05235 -0.18384 42 3PY 1.30896 -0.31504 0.40935 -0.02455 0.35265 43 3PZ -0.99157 -0.47363 0.72978 0.01621 0.61372 44 4XX 0.02869 -0.14859 0.29093 0.09777 -0.18979 45 4YY -0.64773 0.16668 -0.33233 0.09606 -0.38766 46 4ZZ 0.59837 -0.11329 0.11917 0.09010 -0.31411 47 4XY 0.17264 0.00968 -0.21336 0.01657 -0.01124 48 4XZ -0.24736 0.00186 -0.06961 0.03141 0.05285 49 4YZ -0.34440 -0.21649 0.67747 -0.00204 0.03134 50 6 H 1S -0.00891 0.10656 -0.29263 -0.00293 0.03468 51 2S 0.03767 0.10819 -0.04232 0.01702 -0.19378 52 7 C 1S 0.00602 0.04525 -0.03697 -0.01058 -0.01869 53 2S -0.11948 0.49866 0.18490 -0.10367 -0.51332 54 2PX 0.15152 -0.00406 -0.02836 -0.01319 -0.02046 55 2PY 0.12279 -0.03578 -0.08270 0.01726 0.00719 56 2PZ -0.30072 -0.03020 0.19959 -0.00832 0.05424 57 3S -0.65521 -2.16783 1.10143 0.41993 1.80360 58 3PX 0.67639 -0.03473 0.23960 0.10989 0.01515 59 3PY 0.18704 1.05844 -0.46181 -0.20935 -1.03280 60 3PZ -1.25634 0.10280 0.18395 -0.15752 -0.05379 61 4XX 0.22913 -0.13319 -0.02534 0.03067 0.14746 62 4YY -0.05650 0.13468 -0.46212 -0.01626 0.08898 63 4ZZ -0.23704 -0.13842 0.36443 0.01324 0.13789 64 4XY -0.28315 -0.00937 0.00702 -0.01886 0.01936 65 4XZ -0.01310 0.16939 -0.39918 -0.00710 -0.08661 66 4YZ 0.53982 -0.02843 0.00120 0.03829 -0.01429 67 8 H 1S 0.02371 -0.05901 0.21102 0.00422 0.00807 68 2S -0.05567 -0.18391 -0.03017 0.07247 0.25035 69 9 C 1S 0.00088 -0.03661 0.02760 -0.02742 -0.00510 70 2S -0.01450 -0.25627 -0.05978 0.30911 0.52361 71 2PX 0.08833 -0.05559 0.08973 0.00687 0.01757 72 2PY -0.13240 0.02758 -0.04815 -0.02599 0.00448 73 2PZ -0.07897 0.06377 -0.05676 -0.01788 -0.05322 74 3S -0.18121 1.84105 -0.68511 -0.23956 -1.54055 75 3PX 0.52504 -0.63500 0.08532 0.19665 0.68744 76 3PY -0.73813 -0.34499 0.00741 -0.02249 0.42074 77 3PZ -0.18528 0.23463 -0.14215 -0.07420 -0.16132 78 4XX -0.23671 0.04140 -0.04204 -0.16965 -0.17514 79 4YY 0.36500 -0.00440 -0.02374 -0.11401 -0.17730 80 4ZZ -0.14130 -0.01612 0.17398 -0.14356 -0.15418 81 4XY 0.08609 -0.08464 0.24905 0.01409 0.00088 82 4XZ 0.21632 -0.08024 0.07126 0.03061 0.06033 83 4YZ -0.08441 0.04798 -0.17614 0.00358 -0.00078 84 10 H 1S 0.02515 -0.10491 -0.07669 0.04949 0.12490 85 2S 0.03117 0.01932 0.11812 -0.06098 -0.04531 86 11 H 1S -0.01088 -0.02422 0.00677 0.01523 0.03001 87 2S -0.02657 0.03970 0.04688 -0.05964 -0.15191 88 12 C 1S -0.00088 0.03661 -0.02760 -0.02742 0.00509 89 2S 0.01450 0.25627 0.05978 0.30910 -0.52358 90 2PX -0.08833 0.05559 -0.08973 0.00687 -0.01757 91 2PY -0.13240 0.02758 -0.04815 0.02599 0.00447 92 2PZ 0.07897 -0.06377 0.05676 -0.01788 0.05322 93 3S 0.18121 -1.84105 0.68511 -0.23955 1.54056 94 3PX -0.52502 0.63500 -0.08532 0.19664 -0.68744 95 3PY -0.73814 -0.34498 0.00741 0.02249 0.42073 96 3PZ 0.18527 -0.23464 0.14215 -0.07420 0.16132 97 4XX 0.23670 -0.04139 0.04203 -0.16964 0.17512 98 4YY -0.36500 0.00440 0.02375 -0.11400 0.17728 99 4ZZ 0.14129 0.01612 -0.17398 -0.14356 0.15417 100 4XY 0.08610 -0.08464 0.24905 -0.01409 0.00088 101 4XZ -0.21632 0.08024 -0.07125 0.03061 -0.06033 102 4YZ -0.08442 0.04798 -0.17614 -0.00358 -0.00079 103 13 H 1S -0.02515 0.10491 0.07669 0.04949 -0.12490 104 2S -0.03117 -0.01932 -0.11812 -0.06098 0.04530 105 14 H 1S 0.01088 0.02422 -0.00677 0.01523 -0.03001 106 2S 0.02657 -0.03970 -0.04688 -0.05964 0.15191 107 15 C 1S 0.00000 0.00000 0.00000 -0.13145 0.00000 108 2S 0.00000 0.00000 0.00000 1.11659 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.15422 0.00000 110 2PY -0.02642 -0.25731 -0.09705 0.00000 -0.07443 111 2PZ 0.00000 0.00000 0.00000 0.11640 0.00000 112 3S 0.00000 0.00000 0.00000 -1.95641 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.64057 0.00001 114 3PY -0.03700 -0.69849 -0.26858 -0.00001 -0.34611 115 3PZ 0.00000 -0.00001 0.00000 0.59620 0.00000 116 4XX 0.00000 0.00000 0.00000 -0.63992 0.00000 117 4YY 0.00000 -0.00001 0.00000 -0.47647 0.00000 118 4ZZ 0.00000 0.00000 0.00000 -0.63100 0.00000 119 4XY -0.04637 -0.30724 -0.11959 0.00000 0.03939 120 4XZ 0.00000 0.00000 0.00000 0.05110 0.00000 121 4YZ 0.03298 0.25654 0.09295 0.00000 -0.08659 122 16 C 1S 0.00291 -0.06926 -0.01943 -0.01860 -0.07724 123 2S 0.04294 -0.26041 -0.14856 0.32992 0.99404 124 2PX 0.00006 -0.36364 -0.15166 0.05870 0.15796 125 2PY 0.02691 0.22976 0.07306 -0.05874 0.10129 126 2PZ 0.01857 0.15074 0.03000 -0.00454 -0.03994 127 3S -0.08919 3.36811 1.06809 -0.99280 -3.18885 128 3PX -0.14281 -1.18804 -0.44312 0.41118 1.44424 129 3PY 0.02887 -0.47461 -0.06487 -0.11022 0.70251 130 3PZ 0.00479 1.60046 0.62211 -0.36678 -1.62312 131 4XX 0.01013 0.37850 0.13137 -0.09804 -0.51310 132 4YY -0.04033 -0.29131 -0.09256 -0.10267 -0.56179 133 4ZZ 0.02492 -0.06369 0.01686 -0.07322 -0.40024 134 4XY -0.08202 -0.40197 -0.15438 -0.08060 -0.00837 135 4XZ -0.01220 -0.41413 -0.16364 0.07096 0.14480 136 4YZ 0.09617 0.30484 0.09577 0.04945 0.02578 137 17 C 1S -0.00291 0.06926 0.01943 -0.01860 0.07724 138 2S -0.04294 0.26040 0.14856 0.32992 -0.99402 139 2PX -0.00006 0.36364 0.15166 0.05870 -0.15796 140 2PY 0.02691 0.22976 0.07306 0.05873 0.10129 141 2PZ -0.01857 -0.15073 -0.03000 -0.00454 0.03994 142 3S 0.08917 -3.36808 -1.06808 -0.99282 3.18883 143 3PX 0.14281 1.18803 0.44313 0.41117 -1.44423 144 3PY 0.02887 -0.47457 -0.06486 0.11023 0.70248 145 3PZ -0.00479 -1.60045 -0.62211 -0.36678 1.62312 146 4XX -0.01013 -0.37849 -0.13137 -0.09804 0.51309 147 4YY 0.04032 0.29130 0.09255 -0.10267 0.56178 148 4ZZ -0.02492 0.06369 -0.01686 -0.07321 0.40024 149 4XY -0.08202 -0.40198 -0.15438 0.08060 -0.00837 150 4XZ 0.01220 0.41412 0.16364 0.07096 -0.14481 151 4YZ 0.09617 0.30485 0.09577 -0.04945 0.02579 152 18 H 1S 0.00000 0.00000 0.00000 0.23503 0.00000 153 2S 0.00000 0.00000 0.00000 -0.01744 0.00000 154 19 H 1S 0.06829 0.17334 0.04206 0.09867 0.05482 155 2S -0.04715 0.22298 0.11361 -0.03199 -0.50287 156 20 H 1S -0.06829 -0.17334 -0.04206 0.09867 -0.05482 157 2S 0.04715 -0.22298 -0.11362 -0.03200 0.50287 158 21 H 1S 0.00000 0.00000 0.00000 0.25151 0.00000 159 2S 0.00000 0.00000 0.00000 -0.09882 0.00000 160 22 O 1S -0.00443 0.00919 -0.00191 -0.38954 0.39088 161 2S 0.02119 -0.49459 -0.15959 -0.43056 0.61566 162 2PX 0.02099 -0.00789 0.00031 -0.05886 0.07207 163 2PY -0.00401 0.03186 0.01291 -0.13650 0.16011 164 2PZ -0.00726 0.00348 0.00625 0.01877 -0.01284 165 3S 0.02703 1.64343 0.61169 4.80069 -5.38398 166 3PX 0.02485 1.40699 0.51286 0.23212 -0.97166 167 3PY -0.01056 0.08639 0.01476 0.99266 -0.85565 168 3PZ -0.04649 -0.82514 -0.31476 -0.03307 0.42826 169 4XX 0.02232 0.53926 0.18469 -1.22761 1.10386 170 4YY -0.06290 -0.28925 -0.11942 -1.14619 1.23260 171 4ZZ 0.01084 0.09755 0.00994 -1.33263 1.34756 172 4XY 0.02575 0.42994 0.15255 -0.05127 -0.17002 173 4XZ -0.03080 -0.33194 -0.12358 -0.10172 0.23751 174 4YZ -0.01531 -0.31213 -0.10803 0.08757 0.07267 175 23 O 1S 0.00443 -0.00919 0.00191 -0.38953 -0.39088 176 2S -0.02119 0.49460 0.15960 -0.43056 -0.61566 177 2PX -0.02099 0.00789 -0.00031 -0.05886 -0.07207 178 2PY -0.00402 0.03186 0.01291 0.13650 0.16011 179 2PZ 0.00726 -0.00348 -0.00625 0.01877 0.01285 180 3S -0.02702 -1.64345 -0.61169 4.80067 5.38398 181 3PX -0.02484 -1.40700 -0.51286 0.23212 0.97167 182 3PY -0.01055 0.08637 0.01475 -0.99265 -0.85563 183 3PZ 0.04648 0.82514 0.31476 -0.03308 -0.42827 184 4XX -0.02232 -0.53928 -0.18469 -1.22760 -1.10385 185 4YY 0.06289 0.28926 0.11943 -1.14618 -1.23261 186 4ZZ -0.01084 -0.09756 -0.00994 -1.33263 -1.34756 187 4XY 0.02574 0.42993 0.15254 0.05128 -0.17002 188 4XZ 0.03080 0.33195 0.12358 -0.10172 -0.23751 189 4YZ -0.01531 -0.31212 -0.10802 -0.08757 0.07267 181 182 183 184 185 V V V V V Eigenvalues -- 4.15137 4.24722 4.28717 4.38999 4.42130 1 1 C 1S -0.13152 0.06516 -0.01382 -0.03778 -0.20322 2 2S 0.80402 -0.29493 -0.04837 0.11445 0.64776 3 2PX 0.03255 -0.05434 0.02685 -0.02698 0.02763 4 2PY 0.02985 0.03549 0.02012 0.02084 -0.06136 5 2PZ 0.03092 0.12015 -0.00129 0.06010 0.08324 6 3S 0.31453 -0.47049 0.05189 0.06434 1.50774 7 3PX 0.01452 0.20137 -0.22727 0.00167 -0.00049 8 3PY 0.02245 -0.04149 0.04124 -0.02352 0.68872 9 3PZ -0.01874 -0.16848 0.15776 -0.21317 0.08850 10 4XX -0.44709 0.17049 0.03460 -0.08514 -0.65575 11 4YY -0.53443 0.26268 -0.03536 -0.13609 -0.62948 12 4ZZ -0.42958 0.30980 0.03271 -0.02738 -0.55041 13 4XY 0.03658 -0.04855 -0.01396 -0.03265 0.01150 14 4XZ -0.06498 -0.00885 -0.03526 0.01380 -0.11690 15 4YZ -0.01187 0.10424 0.00448 0.03490 0.03345 16 2 H 1S 0.07884 -0.02297 0.01022 0.01693 0.07374 17 2S -0.11918 0.09259 -0.01251 -0.04172 0.05275 18 3 C 1S -0.14945 -0.22552 -0.06658 -0.21642 -0.21549 19 2S 1.05595 1.24678 0.41109 1.06782 1.27645 20 2PX 0.03309 -0.01981 0.00662 0.01993 0.02546 21 2PY 0.04197 0.04980 0.02372 0.01048 -0.15464 22 2PZ -0.02758 0.11117 0.03643 0.07997 0.04599 23 3S 0.28423 0.94393 -0.00557 0.91689 0.43630 24 3PX -0.07488 0.01548 -0.02499 -0.04125 -0.26555 25 3PY -0.06993 -0.03707 0.07059 0.00256 0.15802 26 3PZ 0.10305 -0.21759 0.02114 -0.22173 0.34887 27 4XX -0.58761 -0.86482 -0.25565 -0.81801 -0.82774 28 4YY -0.55637 -0.76604 -0.25039 -0.71278 -1.02102 29 4ZZ -0.58583 -0.91610 -0.27078 -0.79627 -0.81123 30 4XY -0.00637 0.02540 -0.01552 -0.01232 -0.02984 31 4XZ -0.00232 0.01761 0.03315 0.04286 -0.00590 32 4YZ 0.01420 -0.03734 -0.00964 0.00787 -0.01477 33 4 H 1S 0.05497 0.07106 0.04341 0.09675 0.04939 34 2S -0.18328 -0.11743 -0.03253 -0.17096 -0.27610 35 5 C 1S -0.14945 -0.22552 -0.06658 -0.21641 0.21550 36 2S 1.05594 1.24678 0.41108 1.06773 -1.27652 37 2PX 0.03309 -0.01980 0.00662 0.01993 -0.02546 38 2PY -0.04197 -0.04980 -0.02372 -0.01049 -0.15464 39 2PZ -0.02758 0.11117 0.03643 0.07996 -0.04600 40 3S 0.28423 0.94391 -0.00556 0.91687 -0.43639 41 3PX -0.07488 0.01547 -0.02498 -0.04123 0.26555 42 3PY 0.06993 0.03708 -0.07059 -0.00256 0.15802 43 3PZ 0.10305 -0.21758 0.02114 -0.22176 -0.34885 44 4XX -0.58761 -0.86482 -0.25564 -0.81795 0.82780 45 4YY -0.55637 -0.76604 -0.25039 -0.71270 1.02107 46 4ZZ -0.58582 -0.91610 -0.27078 -0.79621 0.81129 47 4XY 0.00637 -0.02540 0.01552 0.01231 -0.02985 48 4XZ -0.00232 0.01761 0.03315 0.04286 0.00589 49 4YZ -0.01420 0.03734 0.00964 -0.00787 -0.01477 50 6 H 1S 0.05496 0.07106 0.04341 0.09675 -0.04940 51 2S -0.18328 -0.11744 -0.03252 -0.17094 0.27611 52 7 C 1S -0.13152 0.06516 -0.01382 -0.03777 0.20321 53 2S 0.80403 -0.29494 -0.04838 0.11442 -0.64768 54 2PX 0.03256 -0.05434 0.02685 -0.02698 -0.02763 55 2PY -0.02985 -0.03549 -0.02012 -0.02085 -0.06136 56 2PZ 0.03092 0.12015 -0.00129 0.06010 -0.08325 57 3S 0.31452 -0.47046 0.05186 0.06423 -1.50765 58 3PX 0.01452 0.20137 -0.22728 0.00167 0.00048 59 3PY -0.02244 0.04147 -0.04123 0.02357 0.68871 60 3PZ -0.01874 -0.16848 0.15776 -0.21317 -0.08848 61 4XX -0.44710 0.17049 0.03461 -0.08510 0.65570 62 4YY -0.53443 0.26269 -0.03535 -0.13606 0.62944 63 4ZZ -0.42959 0.30980 0.03272 -0.02736 0.55035 64 4XY -0.03658 0.04855 0.01396 0.03265 0.01149 65 4XZ -0.06497 -0.00885 -0.03526 0.01380 0.11690 66 4YZ 0.01187 -0.10424 -0.00448 -0.03490 0.03346 67 8 H 1S 0.07884 -0.02297 0.01022 0.01693 -0.07373 68 2S -0.11919 0.09259 -0.01251 -0.04172 -0.05275 69 9 C 1S -0.20724 0.21895 -0.13855 0.01716 0.17865 70 2S 1.25812 -1.09674 0.70605 -0.04869 -1.04166 71 2PX -0.00084 -0.03538 0.03791 0.01500 -0.04758 72 2PY -0.02504 -0.00070 -0.00571 0.00123 -0.05768 73 2PZ -0.00051 0.02239 0.00760 0.03756 -0.00470 74 3S 0.62251 -0.97800 0.73188 -0.19828 -0.51250 75 3PX 0.07427 0.08830 -0.12506 -0.02082 -0.06307 76 3PY 0.04930 -0.05622 0.08834 -0.02858 -0.00348 77 3PZ -0.03003 -0.04792 -0.04992 -0.14724 0.33322 78 4XX -0.81651 0.81596 -0.51598 0.07015 0.68518 79 4YY -0.70936 0.71742 -0.46203 0.04532 0.79463 80 4ZZ -0.80965 0.81829 -0.53035 0.05617 0.65765 81 4XY -0.01713 0.01526 -0.00704 -0.00806 0.02150 82 4XZ -0.01464 0.02427 0.01158 0.01523 0.03256 83 4YZ 0.01068 0.00113 -0.00239 0.00797 -0.02975 84 10 H 1S 0.07234 -0.04874 0.01612 -0.00495 -0.01054 85 2S -0.18639 0.20129 -0.19862 -0.07862 0.25622 86 11 H 1S 0.07894 -0.05967 0.03481 0.00837 -0.08759 87 2S -0.22658 0.19351 -0.06954 0.09723 0.15668 88 12 C 1S -0.20724 0.21895 -0.13855 0.01716 -0.17864 89 2S 1.25813 -1.09675 0.70607 -0.04864 1.04163 90 2PX -0.00084 -0.03538 0.03791 0.01500 0.04757 91 2PY 0.02504 0.00070 0.00571 -0.00123 -0.05768 92 2PZ -0.00051 0.02239 0.00760 0.03756 0.00469 93 3S 0.62249 -0.97798 0.73187 -0.19829 0.51246 94 3PX 0.07428 0.08828 -0.12504 -0.02081 0.06308 95 3PY -0.04930 0.05623 -0.08835 0.02857 -0.00347 96 3PZ -0.03003 -0.04792 -0.04993 -0.14726 -0.33322 97 4XX -0.81651 0.81596 -0.51599 0.07012 -0.68516 98 4YY -0.70936 0.71743 -0.46204 0.04529 -0.79461 99 4ZZ -0.80965 0.81829 -0.53036 0.05614 -0.65763 100 4XY 0.01713 -0.01526 0.00704 0.00806 0.02150 101 4XZ -0.01464 0.02426 0.01158 0.01523 -0.03257 102 4YZ -0.01068 -0.00113 0.00239 -0.00797 -0.02975 103 13 H 1S 0.07234 -0.04874 0.01613 -0.00495 0.01054 104 2S -0.18639 0.20129 -0.19863 -0.07863 -0.25621 105 14 H 1S 0.07894 -0.05967 0.03481 0.00838 0.08759 106 2S -0.22658 0.19351 -0.06955 0.09722 -0.15668 107 15 C 1S 0.05783 -0.15922 -0.35793 0.23978 -0.00001 108 2S -0.20011 1.10515 1.91438 -1.38246 0.00004 109 2PX 0.01771 -0.03391 -0.08229 0.06953 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.03058 111 2PZ 0.00443 0.08260 0.06674 -0.00924 0.00000 112 3S -0.40760 0.28895 2.15369 -1.68357 0.00005 113 3PX -0.16725 -0.33688 0.19886 -0.28727 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.17169 115 3PZ 0.04090 0.02897 -0.08810 0.02667 0.00000 116 4XX 0.18350 -0.66166 -1.33132 0.97893 -0.00003 117 4YY 0.17516 -0.74840 -1.50545 1.02766 -0.00003 118 4ZZ 0.18844 -0.67949 -1.35848 0.90287 -0.00003 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00557 120 4XZ 0.04389 0.06976 0.00613 -0.03273 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03129 122 16 C 1S -0.17035 -0.10721 0.20020 0.22010 0.06404 123 2S 1.09638 0.66334 -0.93614 -1.11529 -0.61035 124 2PX 0.03342 0.01234 -0.02083 0.00103 0.02720 125 2PY -0.05916 -0.06766 0.02359 0.02326 -0.04477 126 2PZ -0.03789 -0.00307 0.06231 0.07823 0.01328 127 3S 0.44952 0.41171 -0.59523 -1.13441 -0.35607 128 3PX -0.05683 0.21156 -0.09989 0.03521 0.46593 129 3PY 0.03294 0.18507 0.12641 -0.08910 0.01430 130 3PZ 0.02695 -0.14496 -0.11619 -0.26278 -0.07734 131 4XX -0.72053 -0.42754 0.72076 0.86581 0.36026 132 4YY -0.61562 -0.38535 0.64533 0.75790 0.36278 133 4ZZ -0.67743 -0.44348 0.73910 0.82609 0.31534 134 4XY 0.02758 0.02184 -0.02626 -0.03084 -0.02898 135 4XZ 0.01161 0.05786 -0.02029 -0.04760 0.03214 136 4YZ 0.00218 -0.01390 -0.00756 -0.00975 -0.00798 137 17 C 1S -0.17036 -0.10721 0.20020 0.22010 -0.06405 138 2S 1.09642 0.66334 -0.93614 -1.11527 0.61042 139 2PX 0.03342 0.01234 -0.02083 0.00102 -0.02719 140 2PY 0.05916 0.06766 -0.02359 -0.02326 -0.04477 141 2PZ -0.03789 -0.00307 0.06231 0.07823 -0.01329 142 3S 0.44946 0.41172 -0.59524 -1.13443 0.35611 143 3PX -0.05680 0.21156 -0.09989 0.03520 -0.46593 144 3PY -0.03296 -0.18507 -0.12641 0.08909 0.01430 145 3PZ 0.02692 -0.14495 -0.11619 -0.26279 0.07735 146 4XX -0.72055 -0.42754 0.72076 0.86580 -0.36031 147 4YY -0.61564 -0.38535 0.64534 0.75790 -0.36282 148 4ZZ -0.67744 -0.44348 0.73910 0.82609 -0.31539 149 4XY -0.02758 -0.02184 0.02626 0.03083 -0.02898 150 4XZ 0.01162 0.05786 -0.02029 -0.04760 -0.03214 151 4YZ -0.00217 0.01390 0.00756 0.00975 -0.00798 152 18 H 1S -0.02362 0.03396 0.05755 -0.05065 0.00000 153 2S 0.01398 -0.27026 -0.38688 0.19943 0.00000 154 19 H 1S 0.06870 0.00859 -0.10178 -0.06331 -0.04898 155 2S -0.12527 -0.26578 0.14480 0.18029 0.00851 156 20 H 1S 0.06870 0.00859 -0.10178 -0.06331 0.04898 157 2S -0.12528 -0.26578 0.14480 0.18028 -0.00851 158 21 H 1S 0.00710 0.11906 0.05773 0.04240 0.00000 159 2S 0.06178 -0.15058 -0.46090 0.27590 -0.00001 160 22 O 1S 0.01808 -0.00229 0.08936 -0.12007 0.12104 161 2S -0.01367 -0.12822 0.02911 -0.12821 0.15921 162 2PX 0.04016 0.01593 -0.03473 -0.03150 0.05021 163 2PY 0.01039 0.01285 0.04029 -0.07637 0.06177 164 2PZ -0.01846 0.00004 0.03044 0.01726 0.00096 165 3S -0.12406 0.29639 -1.06364 1.76832 -1.49643 166 3PX -0.00686 0.01966 -0.07971 0.10144 -0.14683 167 3PY 0.04514 0.25430 -0.06318 0.23289 -0.20990 168 3PZ -0.00357 0.02412 0.05984 0.01242 0.02448 169 4XX 0.10984 0.03963 0.22614 -0.47004 0.40819 170 4YY 0.06151 0.11672 0.46155 -0.44855 0.40223 171 4ZZ 0.08706 -0.00183 0.25952 -0.42909 0.42673 172 4XY 0.05058 -0.02000 -0.14926 0.03594 -0.00412 173 4XZ -0.06941 -0.08605 0.02526 0.10300 -0.00064 174 4YZ -0.02841 0.04690 0.12305 -0.01979 -0.01288 175 23 O 1S 0.01808 -0.00230 0.08936 -0.12008 -0.12104 176 2S -0.01366 -0.12822 0.02911 -0.12821 -0.15920 177 2PX 0.04016 0.01593 -0.03473 -0.03150 -0.05021 178 2PY -0.01039 -0.01284 -0.04029 0.07637 0.06177 179 2PZ -0.01846 0.00004 0.03044 0.01726 -0.00096 180 3S -0.12415 0.29644 -1.06365 1.76837 1.49635 181 3PX -0.00688 0.01967 -0.07971 0.10145 0.14683 182 3PY -0.04512 -0.25431 0.06318 -0.23290 -0.20988 183 3PZ -0.00356 0.02411 0.05984 0.01242 -0.02449 184 4XX 0.10986 0.03962 0.22614 -0.47005 -0.40816 185 4YY 0.06153 0.11671 0.46156 -0.44856 -0.40221 186 4ZZ 0.08708 -0.00184 0.25952 -0.42910 -0.42671 187 4XY -0.05058 0.02000 0.14926 -0.03594 -0.00412 188 4XZ -0.06941 -0.08605 0.02526 0.10300 0.00063 189 4YZ 0.02841 -0.04690 -0.12304 0.01979 -0.01288 186 187 188 189 V V V V Eigenvalues -- 4.46474 4.52190 4.64571 4.89265 1 1 C 1S -0.33335 -0.06507 0.04897 0.41317 2 2S 1.70234 0.14722 -0.62557 -0.78395 3 2PX 0.00752 0.02040 -0.03279 -0.01951 4 2PY -0.10580 -0.05124 0.05208 0.22823 5 2PZ -0.02581 -0.07297 -0.00106 0.01148 6 3S 2.37209 0.96114 -0.38199 -6.16143 7 3PX -0.10756 -0.20771 -0.38046 0.10549 8 3PY 0.26678 0.35657 -0.20149 -2.25755 9 3PZ -0.05222 0.25031 -0.03196 -0.03766 10 4XX -1.26558 -0.10524 0.34940 1.20970 11 4YY -1.26285 -0.22136 0.27920 1.23850 12 4ZZ -1.34948 -0.30791 0.38762 1.32424 13 4XY -0.04146 0.05502 -0.06721 0.05596 14 4XZ 0.12084 -0.01628 -0.00951 -0.07642 15 4YZ -0.02822 -0.09982 0.01681 0.01377 16 2 H 1S 0.05081 0.02215 -0.05006 -0.04488 17 2S -0.31811 0.00770 -0.04171 -0.10874 18 3 C 1S 0.04508 0.23278 -0.16725 -0.03551 19 2S -0.21485 -1.08712 0.64812 0.25847 20 2PX 0.03204 0.02473 -0.03059 -0.01637 21 2PY -0.08082 0.09156 -0.05863 0.03647 22 2PZ -0.11597 -0.11589 0.09918 0.01943 23 3S -0.79153 -2.57763 1.99706 2.87425 24 3PX -0.03906 -0.20433 0.12121 0.58915 25 3PY 0.11788 -0.48373 0.67758 0.17410 26 3PZ 0.22650 0.77419 -0.47915 -1.30577 27 4XX 0.19161 0.84633 -0.56992 -0.14472 28 4YY 0.18431 1.02921 -0.72952 -0.23524 29 4ZZ 0.27580 0.86283 -0.59043 -0.25138 30 4XY -0.04358 -0.04236 -0.01794 0.05659 31 4XZ -0.04591 -0.02247 0.05109 0.02845 32 4YZ 0.13463 0.07399 -0.08289 -0.13287 33 4 H 1S 0.02855 -0.06667 0.05764 0.00879 34 2S 0.04025 -0.00552 0.01119 0.20351 35 5 C 1S 0.04507 -0.23278 0.16725 0.03551 36 2S -0.21478 1.08713 -0.64813 -0.25847 37 2PX 0.03203 -0.02473 0.03059 0.01636 38 2PY 0.08083 0.09155 -0.05863 0.03647 39 2PZ -0.11597 0.11590 -0.09919 -0.01942 40 3S -0.79147 2.57763 -1.99708 -2.87425 41 3PX -0.03906 0.20433 -0.12122 -0.58914 42 3PY -0.11790 -0.48372 0.67758 0.17407 43 3PZ 0.22650 -0.77420 0.47916 1.30577 44 4XX 0.19157 -0.84634 0.56993 0.14472 45 4YY 0.18426 -1.02922 0.72953 0.23524 46 4ZZ 0.27576 -0.86285 0.59043 0.25137 47 4XY 0.04358 -0.04236 -0.01794 0.05659 48 4XZ -0.04591 0.02246 -0.05110 -0.02844 49 4YZ -0.13463 0.07398 -0.08289 -0.13287 50 6 H 1S 0.02855 0.06667 -0.05764 -0.00879 51 2S 0.04024 0.00552 -0.01119 -0.20351 52 7 C 1S -0.33336 0.06507 -0.04898 -0.41317 53 2S 1.70237 -0.14723 0.62559 0.78394 54 2PX 0.00752 -0.02040 0.03279 0.01950 55 2PY 0.10580 -0.05124 0.05208 0.22823 56 2PZ -0.02581 0.07297 0.00106 -0.01148 57 3S 2.37214 -0.96115 0.38201 6.16146 58 3PX -0.10756 0.20770 0.38047 -0.10548 59 3PY -0.26680 0.35657 -0.20149 -2.25755 60 3PZ -0.05222 -0.25030 0.03196 0.03763 61 4XX -1.26561 0.10524 -0.34942 -1.20969 62 4YY -1.26287 0.22136 -0.27922 -1.23850 63 4ZZ -1.34951 0.30792 -0.38763 -1.32424 64 4XY 0.04146 0.05502 -0.06721 0.05595 65 4XZ 0.12084 0.01628 0.00951 0.07642 66 4YZ 0.02822 -0.09982 0.01681 0.01377 67 8 H 1S 0.05081 -0.02215 0.05006 0.04488 68 2S -0.31811 -0.00770 0.04170 0.10874 69 9 C 1S 0.13461 0.29220 0.07281 0.16683 70 2S -0.69692 -1.32799 -0.32171 -0.39438 71 2PX -0.05669 -0.06278 -0.02935 0.03567 72 2PY 0.02668 -0.05482 -0.00932 0.00899 73 2PZ 0.04828 0.03649 -0.00587 -0.00207 74 3S -1.09663 -2.33101 -0.88977 -4.16269 75 3PX 0.18087 0.12556 0.20859 0.77391 76 3PY -0.08647 0.34537 0.04831 0.67708 77 3PZ -0.12278 -0.01525 0.03893 -0.74727 78 4XX 0.57867 1.02493 0.25444 0.51839 79 4YY 0.46601 1.19597 0.31826 0.57688 80 4ZZ 0.56434 1.02457 0.25524 0.51201 81 4XY -0.09381 -0.01365 -0.04327 -0.10692 82 4XZ -0.08277 0.00971 -0.03191 -0.06948 83 4YZ 0.06912 0.02761 -0.00776 0.08627 84 10 H 1S -0.01078 0.01437 0.02552 0.11452 85 2S 0.14906 0.30735 0.16019 0.07361 86 11 H 1S -0.00076 -0.00506 0.01186 0.14807 87 2S 0.12992 0.27635 -0.02203 0.17387 88 12 C 1S 0.13462 -0.29220 -0.07281 -0.16683 89 2S -0.69695 1.32799 0.32170 0.39438 90 2PX -0.05669 0.06278 0.02935 -0.03567 91 2PY -0.02667 -0.05482 -0.00932 0.00899 92 2PZ 0.04828 -0.03649 0.00587 0.00207 93 3S -1.09667 2.33101 0.88975 4.16269 94 3PX 0.18088 -0.12556 -0.20858 -0.77392 95 3PY 0.08647 0.34537 0.04831 0.67706 96 3PZ -0.12277 0.01525 -0.03893 0.74728 97 4XX 0.57869 -1.02493 -0.25443 -0.51838 98 4YY 0.46604 -1.19597 -0.31826 -0.57688 99 4ZZ 0.56436 -1.02457 -0.25523 -0.51201 100 4XY 0.09382 -0.01364 -0.04326 -0.10692 101 4XZ -0.08276 -0.00971 0.03191 0.06948 102 4YZ -0.06912 0.02761 -0.00776 0.08627 103 13 H 1S -0.01078 -0.01437 -0.02552 -0.11452 104 2S 0.14907 -0.30735 -0.16018 -0.07360 105 14 H 1S -0.00077 0.00506 -0.01186 -0.14807 106 2S 0.12992 -0.27635 0.02203 -0.17387 107 15 C 1S -0.08478 0.00000 0.00000 0.00000 108 2S 0.31998 -0.00001 0.00000 0.00000 109 2PX -0.05504 0.00000 0.00000 0.00000 110 2PY 0.00000 0.02586 0.04119 -0.07665 111 2PZ -0.00049 0.00000 0.00000 0.00000 112 3S 0.63923 -0.00002 0.00002 0.00000 113 3PX 0.26697 -0.00001 0.00000 0.00001 114 3PY 0.00001 0.07795 0.16550 -0.06315 115 3PZ 0.08165 0.00000 0.00000 0.00000 116 4XX -0.29183 0.00001 0.00000 0.00000 117 4YY -0.30350 0.00001 0.00000 0.00000 118 4ZZ -0.29292 0.00001 0.00000 0.00000 119 4XY 0.00000 0.01235 0.00318 -0.01277 120 4XZ -0.01348 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.01805 0.00543 -0.02452 122 16 C 1S 0.05607 -0.05669 -0.34500 0.18659 123 2S -0.03597 0.25752 1.30566 0.03809 124 2PX -0.01878 -0.02505 -0.01401 0.04210 125 2PY -0.01715 0.01911 0.14029 -0.03376 126 2PZ 0.00813 0.03035 -0.13186 0.03932 127 3S -0.64905 0.53059 4.33792 -5.01937 128 3PX -0.01698 0.39997 -0.28500 0.44220 129 3PY -0.09184 0.17818 -1.15220 1.07740 130 3PZ -0.23059 -0.24670 1.00317 -1.78271 131 4XX 0.10930 -0.19427 -1.20321 0.34093 132 4YY 0.13115 -0.26248 -1.42575 0.53661 133 4ZZ 0.14585 -0.21274 -1.18791 0.43875 134 4XY -0.02044 0.01018 0.00030 -0.01061 135 4XZ -0.02265 0.02915 0.00995 -0.00116 136 4YZ -0.02185 -0.02518 -0.05413 0.02109 137 17 C 1S 0.05607 0.05669 0.34500 -0.18658 138 2S -0.03596 -0.25752 -1.30565 -0.03809 139 2PX -0.01877 0.02505 0.01401 -0.04210 140 2PY 0.01715 0.01911 0.14029 -0.03376 141 2PZ 0.00813 -0.03035 0.13186 -0.03932 142 3S -0.64910 -0.53058 -4.33788 5.01933 143 3PX -0.01693 -0.39997 0.28500 -0.44220 144 3PY 0.09183 0.17817 -1.15219 1.07736 145 3PZ -0.23062 0.24670 -1.00319 1.78271 146 4XX 0.10929 0.19427 1.20320 -0.34092 147 4YY 0.13115 0.26248 1.42574 -0.53660 148 4ZZ 0.14584 0.21274 1.18789 -0.43874 149 4XY 0.02044 0.01019 0.00030 -0.01061 150 4XZ -0.02265 -0.02915 -0.00995 0.00116 151 4YZ 0.02185 -0.02517 -0.05412 0.02109 152 18 H 1S 0.03747 0.00000 0.00000 0.00000 153 2S 0.01343 0.00000 0.00000 0.00000 154 19 H 1S 0.00783 -0.07375 0.07175 0.02057 155 2S 0.02810 -0.28766 -0.00756 -0.23648 156 20 H 1S 0.00783 0.07375 -0.07175 -0.02058 157 2S 0.02809 0.28766 0.00755 0.23647 158 21 H 1S -0.03730 0.00000 0.00000 0.00000 159 2S -0.16217 0.00000 0.00000 0.00000 160 22 O 1S -0.00325 -0.04434 -0.08804 0.13664 161 2S -0.03195 -0.04065 -0.14844 0.37685 162 2PX -0.00781 -0.03338 -0.03476 0.04278 163 2PY 0.00023 -0.03232 -0.04625 0.05579 164 2PZ 0.02065 -0.01177 0.02244 -0.01045 165 3S 0.11480 0.38452 1.71607 -2.76851 166 3PX 0.08636 0.01957 0.21989 -0.67920 167 3PY 0.00332 0.05997 0.24104 -0.42759 168 3PZ -0.09521 0.07074 -0.02371 0.19094 169 4XX -0.00561 -0.17478 -0.33340 0.36661 170 4YY 0.02836 -0.14714 -0.29891 0.43218 171 4ZZ -0.02947 -0.16084 -0.31534 0.46955 172 4XY -0.02148 -0.01294 -0.05537 -0.04007 173 4XZ -0.01337 0.00960 0.11309 0.01227 174 4YZ 0.02240 0.02490 0.04670 -0.00901 175 23 O 1S -0.00324 0.04434 0.08804 -0.13664 176 2S -0.03193 0.04065 0.14845 -0.37686 177 2PX -0.00780 0.03338 0.03476 -0.04278 178 2PY -0.00023 -0.03232 -0.04625 0.05579 179 2PZ 0.02065 0.01177 -0.02244 0.01045 180 3S 0.11465 -0.38448 -1.71611 2.76853 181 3PX 0.08633 -0.01956 -0.21989 0.67921 182 3PY -0.00329 0.05996 0.24104 -0.42759 183 3PZ -0.09520 -0.07074 0.02372 -0.19094 184 4XX -0.00558 0.17477 0.33341 -0.36662 185 4YY 0.02840 0.14713 0.29891 -0.43219 186 4ZZ -0.02943 0.16083 0.31535 -0.46956 187 4XY 0.02149 -0.01294 -0.05537 -0.04007 188 4XZ -0.01336 -0.00960 -0.11309 -0.01227 189 4YZ -0.02240 0.02490 0.04670 -0.00901 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05517 2 2S -0.05943 0.32316 3 2PX 0.00083 0.00632 0.35994 4 2PY 0.00258 0.00129 0.01404 0.40872 5 2PZ -0.00441 0.01067 -0.03381 0.02220 0.38741 6 3S -0.20447 0.29256 -0.05713 0.00199 -0.00928 7 3PX 0.00418 -0.00218 0.18732 -0.02393 0.03752 8 3PY -0.00975 -0.00723 -0.02975 0.13855 0.00260 9 3PZ 0.00874 -0.01518 0.04672 -0.00758 0.17823 10 4XX -0.01219 -0.01140 0.00060 0.00678 -0.00935 11 4YY -0.01817 0.00144 -0.00402 -0.02139 -0.00295 12 4ZZ -0.01332 -0.00799 0.00182 0.00895 0.00877 13 4XY -0.00134 0.00303 0.00845 -0.00337 -0.00299 14 4XZ 0.00254 -0.00564 -0.00236 -0.00557 0.00253 15 4YZ -0.00138 0.00309 -0.00335 -0.00092 0.01143 16 2 H 1S -0.05970 0.11309 -0.03701 -0.26254 -0.02390 17 2S -0.01326 0.02695 -0.02515 -0.24075 -0.00308 18 3 C 1S 0.01798 -0.03364 0.01867 -0.03759 -0.06770 19 2S -0.03645 0.06376 -0.04190 0.07471 0.14078 20 2PX -0.01665 0.03506 0.13626 0.00579 0.17346 21 2PY 0.03640 -0.07684 0.02538 -0.04822 -0.15368 22 2PZ 0.07116 -0.14283 0.13702 -0.14641 -0.16938 23 3S 0.01277 0.01321 -0.01367 0.08601 0.06539 24 3PX 0.00591 -0.00208 0.09326 -0.01787 0.07453 25 3PY 0.00757 -0.01633 0.00713 0.00801 -0.08462 26 3PZ 0.00345 -0.02951 0.04966 -0.04735 -0.01065 27 4XX 0.00163 -0.00326 0.00643 -0.00212 -0.00394 28 4YY 0.00121 -0.00325 0.00101 -0.01298 -0.00340 29 4ZZ -0.00344 0.00626 -0.00537 0.00852 -0.00384 30 4XY 0.00174 -0.00344 -0.00468 0.00069 -0.00554 31 4XZ 0.00189 -0.00380 -0.00862 -0.00418 -0.00361 32 4YZ -0.00475 0.00878 -0.00518 -0.00229 0.00841 33 4 H 1S 0.01297 -0.02822 0.01429 -0.00410 -0.04329 34 2S 0.01894 -0.03426 0.03410 0.00002 -0.09303 35 5 C 1S -0.00342 0.00802 -0.00172 0.01132 0.00913 36 2S 0.00815 -0.01988 0.00479 -0.02668 -0.02981 37 2PX 0.00516 -0.01444 -0.02583 -0.00556 -0.02078 38 2PY -0.01256 0.03328 -0.00433 0.03314 0.03491 39 2PZ -0.00253 0.00779 -0.01379 0.00495 0.01227 40 3S -0.00416 -0.01474 -0.00446 -0.08298 0.03878 41 3PX -0.00124 -0.00649 -0.03469 0.00043 -0.00002 42 3PY -0.00434 0.01404 -0.00948 0.04722 -0.01130 43 3PZ 0.00895 -0.00691 -0.00893 -0.00377 -0.04335 44 4XX -0.00016 0.00034 -0.00095 0.00029 -0.00112 45 4YY -0.00103 0.00209 -0.00249 0.00426 0.00238 46 4ZZ 0.00004 -0.00018 0.00180 -0.00073 0.00265 47 4XY 0.00036 -0.00082 -0.00704 0.00033 -0.00783 48 4XZ 0.00025 -0.00047 0.00157 -0.00064 -0.00025 49 4YZ -0.00202 0.00425 -0.00517 0.00608 0.00550 50 6 H 1S -0.00731 0.01725 -0.00228 0.01458 0.03408 51 2S -0.01235 0.02531 -0.00661 0.03006 0.07007 52 7 C 1S -0.00469 0.00636 -0.00325 0.01023 -0.00351 53 2S 0.00636 -0.01996 0.00537 -0.02834 0.01001 54 2PX -0.00324 0.00537 -0.09221 0.02241 -0.03274 55 2PY -0.01023 0.02834 -0.02241 0.03697 -0.01932 56 2PZ -0.00351 0.01001 -0.03274 0.01932 -0.06338 57 3S 0.02939 -0.02952 0.02403 -0.03316 -0.01943 58 3PX -0.00261 0.00470 -0.08134 0.02646 -0.04053 59 3PY -0.01155 0.00747 -0.01625 -0.00953 0.01710 60 3PZ -0.00265 0.00941 -0.02858 0.01996 -0.05374 61 4XX -0.00042 -0.00018 0.00141 -0.00105 0.00171 62 4YY -0.00082 0.00050 -0.00117 0.00130 -0.00176 63 4ZZ -0.00045 -0.00023 -0.00098 -0.00050 -0.00029 64 4XY -0.00010 0.00026 0.00047 0.00065 -0.00105 65 4XZ -0.00001 -0.00058 -0.00119 -0.00017 -0.00081 66 4YZ -0.00036 0.00054 -0.00108 0.00065 0.00213 67 8 H 1S -0.00246 0.00741 -0.00510 0.00904 -0.00794 68 2S -0.00333 0.01314 -0.01570 0.02516 -0.02842 69 9 C 1S -0.00187 0.00452 0.00289 0.00978 -0.00497 70 2S 0.00486 -0.00924 -0.01169 -0.01892 0.01166 71 2PX -0.00268 0.01217 0.01586 0.00678 -0.01118 72 2PY -0.00986 0.02594 0.02943 0.03479 -0.01199 73 2PZ 0.00286 -0.00840 -0.00831 -0.00533 0.00900 74 3S -0.00390 -0.01093 0.01755 -0.08172 0.03867 75 3PX 0.00100 0.00566 0.01496 0.00182 -0.01231 76 3PY -0.00654 0.02138 0.01649 0.05322 -0.01643 77 3PZ -0.00050 -0.00556 -0.00330 -0.00790 0.00945 78 4XX 0.00020 -0.00051 0.00289 -0.00128 0.00231 79 4YY -0.00053 0.00086 -0.00020 0.00202 -0.00244 80 4ZZ -0.00032 0.00078 -0.00140 0.00089 -0.00142 81 4XY -0.00129 0.00291 0.00461 0.00394 -0.00429 82 4XZ -0.00019 0.00071 0.00102 0.00055 -0.00065 83 4YZ 0.00090 -0.00179 -0.00474 -0.00234 0.00258 84 10 H 1S -0.00400 0.01064 0.00789 0.01044 -0.01463 85 2S -0.00548 0.01187 0.00427 0.02107 -0.02893 86 11 H 1S -0.00203 0.00888 0.02410 0.00485 -0.00174 87 2S -0.00284 0.00870 0.03116 0.01346 -0.00252 88 12 C 1S 0.01250 -0.02354 -0.04269 -0.02955 0.03884 89 2S -0.02433 0.03980 0.08673 0.05426 -0.07986 90 2PX 0.05304 -0.11361 -0.14647 -0.10209 0.15099 91 2PY 0.02379 -0.05004 -0.09918 -0.03151 0.05993 92 2PZ -0.03923 0.07930 0.13829 0.06941 -0.09250 93 3S 0.00929 0.01814 0.08632 0.11298 -0.09941 94 3PX 0.00931 -0.03452 -0.08052 -0.05041 0.07009 95 3PY 0.00488 -0.00854 -0.05486 0.00411 0.02522 96 3PZ -0.00594 0.02439 0.07524 0.03300 -0.03481 97 4XX -0.00213 0.00319 -0.00624 0.00425 -0.00682 98 4YY 0.00069 -0.00219 -0.00193 -0.01004 0.00170 99 4ZZ -0.00060 0.00058 0.00417 0.00135 0.01000 100 4XY -0.00337 0.00623 0.00484 -0.00287 -0.00612 101 4XZ 0.00443 -0.00883 -0.00638 -0.00589 0.00120 102 4YZ 0.00256 -0.00459 -0.00613 0.00225 0.00224 103 13 H 1S 0.00832 -0.01858 -0.01157 -0.00244 0.03483 104 2S 0.01288 -0.02369 -0.00278 -0.01110 0.08425 105 14 H 1S 0.00792 -0.02369 -0.02677 -0.00441 0.00952 106 2S 0.01211 -0.03000 -0.06962 -0.00603 0.00574 107 15 C 1S 0.00025 0.00026 0.00136 0.00015 0.00016 108 2S -0.00006 0.00034 -0.00337 0.00054 0.00018 109 2PX -0.00108 0.00207 -0.00740 0.00091 -0.00238 110 2PY 0.00068 -0.00108 0.00752 0.00107 0.00085 111 2PZ 0.00007 0.00004 0.00723 -0.00215 0.00456 112 3S -0.00128 -0.00122 -0.01089 -0.00004 -0.00054 113 3PX -0.00068 -0.00013 -0.00126 0.00021 -0.00392 114 3PY 0.00003 0.00068 0.00935 -0.00263 0.00551 115 3PZ 0.00106 -0.00181 0.01789 -0.00420 0.01282 116 4XX 0.00048 -0.00042 0.00239 -0.00028 0.00103 117 4YY 0.00013 -0.00008 -0.00003 -0.00012 0.00030 118 4ZZ -0.00039 0.00057 -0.00261 0.00067 -0.00122 119 4XY -0.00036 0.00077 -0.00255 0.00083 -0.00134 120 4XZ 0.00011 -0.00007 0.00005 0.00024 0.00013 121 4YZ -0.00054 0.00090 -0.00280 0.00054 -0.00144 122 16 C 1S -0.00125 0.00386 -0.00399 0.00599 -0.00304 123 2S 0.00320 -0.00360 0.01065 -0.00961 0.00923 124 2PX 0.00537 -0.01635 -0.00171 -0.00607 0.00329 125 2PY -0.00259 0.00595 -0.02276 0.02097 -0.01508 126 2PZ 0.00613 -0.01545 0.00825 -0.00661 0.00788 127 3S 0.00086 -0.02498 0.01083 -0.05315 -0.00593 128 3PX 0.00353 -0.00995 0.00226 -0.00636 0.02214 129 3PY 0.00036 0.00595 0.00201 0.01890 0.01449 130 3PZ 0.00352 -0.01869 0.00689 -0.00777 -0.00843 131 4XX -0.00016 -0.00002 0.00069 0.00029 0.00052 132 4YY 0.00000 0.00005 -0.00062 0.00002 -0.00080 133 4ZZ -0.00018 0.00085 0.00096 0.00049 0.00065 134 4XY 0.00032 -0.00024 0.00564 -0.00277 0.00410 135 4XZ 0.00011 -0.00052 0.00240 -0.00128 0.00226 136 4YZ 0.00055 -0.00046 0.00618 -0.00234 0.00476 137 17 C 1S -0.00147 0.00181 0.01368 -0.00686 0.00689 138 2S 0.00119 -0.01430 -0.02011 0.00736 -0.01363 139 2PX -0.00632 0.00723 -0.10795 0.04575 -0.07684 140 2PY -0.00004 0.00338 0.03206 -0.02358 0.01699 141 2PZ -0.01081 0.01516 -0.10705 0.03464 -0.08740 142 3S 0.01520 0.00285 -0.05573 0.05149 -0.00668 143 3PX 0.00393 -0.00876 -0.05403 0.02837 -0.06206 144 3PY -0.00195 0.00948 0.03171 0.01020 0.03239 145 3PZ -0.00016 0.01058 -0.07628 0.02509 -0.03968 146 4XX -0.00156 0.00291 -0.00342 0.00280 -0.00655 147 4YY 0.00014 -0.00121 0.00212 -0.00335 0.00171 148 4ZZ -0.00017 -0.00024 0.00024 0.00073 0.00275 149 4XY 0.00075 -0.00183 0.00244 0.00112 0.00236 150 4XZ -0.00159 0.00366 -0.00738 0.00300 -0.00460 151 4YZ 0.00090 -0.00218 0.00148 0.00141 0.00159 152 18 H 1S 0.00160 -0.00198 0.01044 -0.00157 0.00437 153 2S 0.00238 -0.00252 0.02212 -0.00338 0.00788 154 19 H 1S -0.00262 0.00593 -0.02055 0.01058 -0.01597 155 2S -0.00401 0.00650 -0.03689 0.01931 -0.04084 156 20 H 1S 0.00680 -0.01583 0.01705 0.00024 0.02380 157 2S 0.00742 -0.01334 0.04584 -0.01009 0.05282 158 21 H 1S -0.00138 0.00168 -0.00775 0.00188 -0.00413 159 2S -0.00283 0.00407 -0.02170 0.00691 -0.01857 160 22 O 1S -0.00086 0.00348 -0.00873 0.00063 -0.00200 161 2S 0.00224 -0.00651 0.01883 -0.00084 0.00621 162 2PX 0.01186 -0.02131 0.07646 -0.01693 0.03521 163 2PY -0.00216 0.00271 -0.00689 -0.00369 -0.00322 164 2PZ 0.01175 -0.01621 0.06910 -0.01999 0.04093 165 3S 0.00146 -0.01677 0.05077 -0.00541 0.00302 166 3PX 0.00829 -0.01904 0.06638 -0.01536 0.02833 167 3PY -0.00122 -0.00007 -0.00042 -0.00448 -0.00370 168 3PZ 0.00999 -0.01249 0.06013 -0.01977 0.04049 169 4XX -0.00002 0.00011 -0.00361 0.00142 -0.00196 170 4YY -0.00012 0.00102 -0.00006 -0.00088 0.00052 171 4ZZ 0.00018 0.00085 0.00105 0.00005 0.00179 172 4XY 0.00045 -0.00109 0.00311 -0.00056 0.00081 173 4XZ -0.00021 0.00075 -0.00244 0.00031 -0.00115 174 4YZ 0.00044 -0.00075 0.00161 0.00010 0.00113 175 23 O 1S -0.00019 -0.00114 0.00169 -0.00107 0.00057 176 2S 0.00003 0.00175 -0.00715 0.00299 -0.00535 177 2PX -0.00138 0.00858 -0.00723 0.00761 -0.00553 178 2PY -0.00004 -0.00065 0.00415 -0.00761 0.00339 179 2PZ -0.00020 0.00559 0.00812 -0.00585 0.00566 180 3S 0.00213 0.00638 -0.00237 0.00661 0.01287 181 3PX -0.00124 0.00945 -0.00687 0.00747 -0.00099 182 3PY -0.00053 -0.00104 -0.00005 -0.00707 -0.00142 183 3PZ -0.00087 0.00633 0.00493 -0.00343 0.00113 184 4XX 0.00024 -0.00066 0.00022 -0.00022 -0.00014 185 4YY -0.00017 -0.00029 -0.00086 0.00009 -0.00120 186 4ZZ -0.00040 0.00017 -0.00180 0.00054 -0.00166 187 4XY -0.00005 -0.00030 -0.00024 0.00011 -0.00041 188 4XZ 0.00005 -0.00014 0.00062 -0.00026 0.00041 189 4YZ -0.00001 -0.00008 0.00079 -0.00033 0.00059 6 7 8 9 10 6 3S 0.31795 7 3PX -0.03830 0.11480 8 3PY 0.01288 -0.02645 0.06072 9 3PZ -0.03448 0.05049 -0.00950 0.10190 10 4XX -0.00907 -0.00211 0.00270 -0.00364 0.00135 11 4YY 0.00397 -0.00050 -0.00646 -0.00111 -0.00047 12 4ZZ -0.00871 0.00204 0.00220 0.00397 0.00016 13 4XY 0.00148 0.00372 -0.00225 0.00024 -0.00013 14 4XZ -0.00417 0.00028 -0.00184 0.00075 -0.00008 15 4YZ 0.00280 0.00021 -0.00009 0.00411 -0.00041 16 2 H 1S 0.11352 -0.00301 -0.08677 -0.01221 -0.00838 17 2S 0.03021 0.00732 -0.07560 0.00632 -0.00615 18 3 C 1S -0.01034 0.00026 -0.01004 -0.01403 0.00248 19 2S 0.03864 -0.00332 0.02694 0.03783 -0.00537 20 2PX 0.01036 0.10266 -0.01647 0.09179 -0.00891 21 2PY -0.05252 0.00915 -0.00378 -0.06933 0.00235 22 2PZ -0.16316 0.06065 -0.06381 -0.04826 0.00596 23 3S -0.02934 -0.00061 0.01339 0.00583 -0.00138 24 3PX -0.01835 0.06813 -0.01905 0.04184 -0.00479 25 3PY -0.00736 -0.00811 0.00367 -0.04058 0.00224 26 3PZ -0.02740 0.03051 -0.01547 0.00379 -0.00014 27 4XX -0.00337 0.00278 -0.00138 0.00018 0.00028 28 4YY -0.00262 0.00162 -0.00408 -0.00087 -0.00018 29 4ZZ 0.00717 -0.00463 0.00326 -0.00351 0.00016 30 4XY -0.00320 -0.00401 0.00028 -0.00417 0.00023 31 4XZ -0.00087 -0.00450 -0.00020 -0.00251 0.00015 32 4YZ 0.01073 -0.00186 -0.00055 0.00324 -0.00055 33 4 H 1S -0.05144 -0.00239 -0.00751 -0.02122 0.00322 34 2S -0.05498 -0.00048 -0.00842 -0.03909 0.00475 35 5 C 1S 0.00717 -0.00302 0.00322 0.00560 0.00026 36 2S -0.01962 0.00420 -0.00944 -0.01569 -0.00046 37 2PX -0.02334 -0.02814 -0.01003 -0.03673 -0.00143 38 2PY 0.02828 -0.01661 -0.00439 0.02507 0.00176 39 2PZ 0.04655 -0.01667 0.00294 0.01450 -0.00015 40 3S -0.00584 0.01257 -0.02468 0.02133 -0.00229 41 3PX 0.00010 -0.02683 -0.00115 -0.01875 -0.00076 42 3PY 0.01312 -0.01741 0.00855 -0.00884 0.00196 43 3PZ 0.00604 -0.01417 -0.00183 -0.02251 0.00045 44 4XX 0.00077 -0.00137 0.00004 -0.00031 0.00012 45 4YY 0.00178 -0.00127 0.00121 -0.00035 -0.00011 46 4ZZ 0.00033 0.00174 0.00037 0.00244 0.00001 47 4XY -0.00039 -0.00546 0.00068 -0.00502 0.00034 48 4XZ -0.00106 0.00189 -0.00029 -0.00034 -0.00002 49 4YZ 0.00700 -0.00258 0.00331 0.00233 -0.00012 50 6 H 1S 0.03848 -0.00273 0.00555 0.02945 -0.00002 51 2S 0.04647 -0.00108 0.01424 0.04530 -0.00089 52 7 C 1S 0.02939 -0.00261 0.01155 -0.00265 -0.00042 53 2S -0.02952 0.00470 -0.00747 0.00941 -0.00018 54 2PX 0.02403 -0.08134 0.01625 -0.02858 0.00141 55 2PY 0.03316 -0.02646 -0.00953 -0.01996 0.00105 56 2PZ -0.01943 -0.04053 -0.01710 -0.05374 0.00171 57 3S -0.04428 0.01872 -0.00753 -0.00403 -0.00027 58 3PX 0.01871 -0.06716 0.01350 -0.03566 0.00180 59 3PY 0.00753 -0.01349 -0.01262 0.00606 0.00016 60 3PZ -0.00403 -0.03566 -0.00605 -0.03686 0.00125 61 4XX -0.00027 0.00180 -0.00016 0.00125 0.00003 62 4YY 0.00050 -0.00098 -0.00015 -0.00130 -0.00005 63 4ZZ 0.00045 -0.00094 -0.00038 -0.00036 0.00008 64 4XY 0.00013 0.00096 0.00051 -0.00083 0.00009 65 4XZ -0.00015 -0.00065 -0.00016 -0.00155 -0.00005 66 4YZ 0.00203 -0.00055 0.00099 0.00193 -0.00002 67 8 H 1S 0.00618 -0.00750 -0.00885 -0.00741 0.00003 68 2S 0.01622 -0.01712 -0.00179 -0.02122 0.00000 69 9 C 1S 0.00067 0.00077 0.00307 -0.00549 0.00047 70 2S -0.00689 -0.00472 -0.00891 0.01077 -0.00101 71 2PX -0.01443 0.01781 -0.02387 -0.02873 0.00038 72 2PY 0.02605 0.01865 0.01200 -0.01720 0.00288 73 2PZ -0.01326 -0.00816 0.00982 0.00671 -0.00090 74 3S -0.01256 0.01986 -0.03098 0.03875 -0.00246 75 3PX -0.01098 0.01334 -0.01264 -0.01661 -0.00012 76 3PY 0.01853 0.00366 0.01606 -0.01299 0.00216 77 3PZ -0.00911 -0.00398 0.00081 0.00640 -0.00046 78 4XX -0.00104 0.00343 -0.00004 0.00097 -0.00006 79 4YY 0.00051 -0.00164 0.00048 -0.00048 0.00012 80 4ZZ 0.00065 -0.00144 -0.00039 -0.00163 0.00012 81 4XY 0.00102 0.00231 0.00007 -0.00234 -0.00016 82 4XZ 0.00037 0.00103 -0.00076 -0.00093 0.00002 83 4YZ -0.00232 -0.00202 -0.00063 0.00069 -0.00025 84 10 H 1S 0.01525 0.00230 -0.00398 -0.00945 0.00158 85 2S 0.01540 -0.00670 -0.00029 -0.02042 0.00254 86 11 H 1S -0.00848 0.02235 -0.01112 -0.01169 -0.00044 87 2S -0.00445 0.02868 -0.00360 -0.01172 -0.00081 88 12 C 1S 0.00126 -0.00287 -0.00512 0.00424 -0.00301 89 2S 0.01335 0.01512 0.01521 -0.01547 0.00484 90 2PX -0.07878 -0.05757 -0.01086 0.05667 0.00690 91 2PY -0.02985 -0.04475 -0.00973 0.02603 -0.00490 92 2PZ 0.08440 0.04040 0.01904 -0.02852 0.00705 93 3S -0.01830 0.00015 0.02643 -0.02205 0.00736 94 3PX -0.01306 -0.03326 -0.00302 0.02351 0.00270 95 3PY 0.00187 -0.02701 -0.00012 0.00422 -0.00269 96 3PZ 0.01828 0.02579 0.00351 -0.00628 0.00351 97 4XX 0.00596 -0.00533 0.00288 -0.00521 0.00069 98 4YY -0.00174 0.00023 -0.00372 0.00149 -0.00037 99 4ZZ -0.00250 0.00431 -0.00064 0.00519 -0.00047 100 4XY 0.00432 0.00260 -0.00260 -0.00307 -0.00041 101 4XZ -0.00706 -0.00299 -0.00083 0.00034 0.00046 102 4YZ -0.00449 -0.00275 0.00152 0.00026 -0.00011 103 13 H 1S -0.04269 0.00429 -0.00251 0.01824 -0.00256 104 2S -0.04929 0.02141 -0.00952 0.04037 -0.00468 105 14 H 1S -0.00774 -0.02681 0.01402 0.00319 0.00908 106 2S 0.00112 -0.04479 0.01816 -0.00988 0.00752 107 15 C 1S -0.00419 0.00010 -0.00055 0.00092 0.00019 108 2S 0.00366 0.00106 -0.00172 -0.00439 -0.00027 109 2PX 0.01185 0.00104 -0.00002 -0.01206 -0.00069 110 2PY -0.00687 0.00035 0.00551 0.00635 0.00041 111 2PZ 0.00597 0.00527 0.00624 0.00581 -0.00039 112 3S 0.00440 -0.00166 -0.00134 -0.00771 -0.00040 113 3PX -0.00239 0.00022 -0.00343 -0.00317 0.00035 114 3PY 0.00406 0.00577 0.00180 0.00555 -0.00022 115 3PZ -0.01249 0.01009 -0.00614 0.01234 -0.00006 116 4XX -0.00389 0.00120 -0.00208 0.00178 0.00025 117 4YY -0.00108 -0.00037 -0.00031 0.00056 -0.00005 118 4ZZ 0.00517 -0.00101 0.00271 -0.00227 -0.00018 119 4XY 0.00118 -0.00217 0.00108 -0.00121 -0.00006 120 4XZ -0.00128 -0.00026 -0.00014 0.00085 0.00007 121 4YZ 0.00448 -0.00182 0.00117 -0.00203 -0.00014 122 16 C 1S 0.00098 -0.00330 0.00030 -0.00403 0.00028 123 2S -0.00736 0.00826 -0.00323 0.00922 -0.00063 124 2PX 0.00711 0.01413 0.01321 0.00076 -0.00025 125 2PY 0.00905 -0.01745 -0.00081 -0.02612 0.00114 126 2PZ -0.00980 0.02765 0.00949 0.00062 0.00002 127 3S -0.02211 0.00934 -0.00883 0.00554 -0.00036 128 3PX 0.00106 0.01307 0.00606 0.00966 -0.00088 129 3PY 0.00964 0.00728 0.00353 -0.00052 -0.00054 130 3PZ -0.00936 0.01638 0.00525 -0.00742 0.00062 131 4XX 0.00027 0.00108 0.00072 -0.00014 -0.00006 132 4YY 0.00112 -0.00042 0.00022 -0.00028 0.00004 133 4ZZ -0.00089 0.00009 -0.00101 0.00051 0.00004 134 4XY -0.00044 0.00363 -0.00123 0.00344 -0.00017 135 4XZ 0.00075 0.00256 0.00087 0.00210 -0.00011 136 4YZ -0.00281 0.00451 -0.00179 0.00383 -0.00022 137 17 C 1S 0.00715 -0.00111 -0.00262 0.00669 -0.00119 138 2S -0.00409 -0.00114 0.00631 -0.01098 0.00220 139 2PX 0.00961 -0.06681 0.02035 -0.06165 0.00280 140 2PY 0.00178 0.01519 -0.00173 0.02890 -0.00257 141 2PZ 0.05191 -0.07058 0.03139 -0.06448 0.00456 142 3S 0.02033 -0.02120 0.02148 -0.02106 0.00229 143 3PX -0.00296 -0.03634 0.01165 -0.04390 0.00299 144 3PY 0.00294 0.02222 -0.00018 0.02391 -0.00194 145 3PZ 0.03070 -0.04595 0.01935 -0.03739 0.00215 146 4XX 0.00838 -0.00322 0.00323 -0.00528 -0.00011 147 4YY -0.00304 0.00146 -0.00141 0.00200 -0.00011 148 4ZZ -0.00392 0.00022 -0.00186 0.00185 0.00018 149 4XY -0.00020 0.00169 0.00191 0.00186 0.00002 150 4XZ 0.00519 -0.00548 0.00237 -0.00373 -0.00011 151 4YZ -0.00187 0.00266 0.00051 -0.00001 -0.00004 152 18 H 1S -0.01721 0.00329 -0.00795 0.01004 0.00089 153 2S -0.02997 0.00810 -0.01450 0.01802 0.00148 154 19 H 1S 0.01055 -0.02226 -0.00118 -0.01499 0.00075 155 2S 0.01274 -0.03699 0.00149 -0.03039 0.00213 156 20 H 1S -0.03263 0.02261 -0.01163 0.00881 0.00020 157 2S -0.03942 0.04220 -0.01807 0.03070 -0.00136 158 21 H 1S 0.01933 -0.00152 0.01078 -0.00685 -0.00064 159 2S 0.03526 -0.01104 0.02149 -0.01680 -0.00053 160 22 O 1S -0.00107 -0.00057 -0.00514 -0.00590 -0.00014 161 2S 0.00914 0.00307 0.01311 0.01140 0.00041 162 2PX -0.07263 0.05133 -0.03426 0.04480 0.00489 163 2PY 0.03660 0.01296 -0.00794 -0.02235 -0.00060 164 2PZ -0.12241 0.04061 -0.05980 0.05636 0.00346 165 3S -0.01441 0.01289 0.01031 0.02354 0.00009 166 3PX -0.06259 0.04291 -0.02957 0.03649 0.00300 167 3PY 0.02154 0.01033 -0.00637 -0.01455 -0.00033 168 3PZ -0.08930 0.03622 -0.04463 0.04905 0.00237 169 4XX -0.00039 -0.00204 0.00030 -0.00148 0.00029 170 4YY 0.00297 0.00123 -0.00072 -0.00117 -0.00013 171 4ZZ 0.00103 0.00104 0.00026 0.00072 -0.00015 172 4XY -0.00252 0.00224 -0.00113 0.00149 0.00021 173 4XZ -0.00002 -0.00175 -0.00020 -0.00079 0.00005 174 4YZ -0.00450 0.00101 -0.00181 0.00153 0.00018 175 23 O 1S 0.00667 0.00085 0.00316 0.00068 -0.00009 176 2S -0.01636 -0.00403 -0.00709 -0.00510 0.00031 177 2PX -0.01204 -0.01227 -0.01429 -0.00720 0.00067 178 2PY 0.01210 0.00640 -0.00171 0.00692 -0.00026 179 2PZ -0.00819 -0.00381 -0.01311 0.01263 -0.00002 180 3S -0.01708 -0.00193 -0.00793 0.00882 -0.00036 181 3PX -0.00384 -0.01132 -0.00918 -0.00293 0.00025 182 3PY 0.00924 0.00302 -0.00092 0.00237 -0.00006 183 3PZ -0.00687 -0.00572 -0.01148 0.00747 0.00007 184 4XX -0.00102 0.00048 -0.00015 -0.00004 0.00006 185 4YY -0.00025 -0.00062 0.00008 -0.00132 0.00002 186 4ZZ 0.00127 -0.00159 0.00068 -0.00120 0.00004 187 4XY 0.00057 -0.00002 0.00045 -0.00031 0.00001 188 4XZ 0.00010 0.00076 0.00008 0.00043 0.00000 189 4YZ 0.00013 0.00066 0.00020 0.00039 -0.00005 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00075 0.00133 13 4XY 0.00021 -0.00018 0.00048 14 4XZ 0.00035 0.00008 0.00000 0.00093 15 4YZ 0.00018 0.00003 -0.00023 0.00006 0.00070 16 2 H 1S 0.01634 -0.00970 0.00294 0.00195 0.00193 17 2S 0.01547 -0.00749 0.00221 0.00327 0.00200 18 3 C 1S 0.00155 -0.00420 0.00156 0.00213 -0.00421 19 2S -0.00326 0.00722 -0.00308 -0.00392 0.00841 20 2PX -0.00029 0.00639 0.00407 0.01035 0.00519 21 2PY 0.01207 -0.00851 -0.00039 0.00293 0.00337 22 2PZ 0.00177 0.00443 0.00526 0.00377 -0.00905 23 3S -0.00533 0.00809 -0.00240 -0.00251 0.00507 24 3PX -0.00010 0.00510 0.00298 0.00777 0.00133 25 3PY 0.00298 -0.00382 0.00025 0.00015 -0.00007 26 3PZ 0.00079 0.00264 0.00203 0.00296 -0.00156 27 4XX -0.00007 -0.00011 0.00022 0.00008 -0.00039 28 4YY 0.00092 -0.00041 0.00008 0.00025 0.00012 29 4ZZ -0.00064 0.00009 -0.00007 -0.00026 -0.00036 30 4XY -0.00014 0.00024 0.00000 0.00021 -0.00020 31 4XZ 0.00047 -0.00039 -0.00021 0.00031 0.00003 32 4YZ 0.00035 -0.00029 0.00002 0.00030 0.00041 33 4 H 1S -0.00541 0.00600 0.00051 -0.00386 -0.00430 34 2S -0.00514 0.00363 0.00147 -0.00294 -0.00652 35 5 C 1S -0.00184 0.00090 0.00023 -0.00041 -0.00132 36 2S 0.00422 -0.00201 -0.00059 0.00073 0.00237 37 2PX 0.00003 0.00383 0.00218 0.00834 0.00040 38 2PY -0.00966 0.00314 0.00170 -0.00070 -0.00740 39 2PZ -0.00141 0.00244 0.00157 0.00444 -0.00052 40 3S 0.00631 -0.00209 -0.00061 0.00269 0.00460 41 3PX -0.00054 0.00303 0.00109 0.00654 0.00034 42 3PY -0.00491 0.00129 0.00023 -0.00044 -0.00278 43 3PZ 0.00001 0.00089 0.00111 0.00323 -0.00180 44 4XX -0.00018 0.00000 0.00007 -0.00005 -0.00020 45 4YY -0.00005 0.00017 -0.00010 -0.00011 0.00035 46 4ZZ -0.00023 0.00009 0.00001 0.00004 -0.00029 47 4XY 0.00002 -0.00028 -0.00017 -0.00040 -0.00014 48 4XZ 0.00011 0.00002 -0.00005 0.00006 0.00005 49 4YZ -0.00015 -0.00014 -0.00020 -0.00012 0.00026 50 6 H 1S -0.00252 0.00058 0.00017 0.00004 -0.00108 51 2S -0.00366 0.00156 -0.00008 -0.00012 -0.00044 52 7 C 1S -0.00082 -0.00045 0.00010 -0.00001 0.00036 53 2S 0.00050 -0.00023 -0.00026 -0.00058 -0.00054 54 2PX -0.00117 -0.00098 -0.00047 -0.00119 0.00108 55 2PY -0.00130 0.00050 0.00065 0.00017 0.00065 56 2PZ -0.00176 -0.00029 0.00105 -0.00081 -0.00213 57 3S 0.00050 0.00045 -0.00013 -0.00015 -0.00203 58 3PX -0.00098 -0.00094 -0.00096 -0.00065 0.00055 59 3PY 0.00015 0.00038 0.00051 0.00016 0.00099 60 3PZ -0.00130 -0.00036 0.00083 -0.00155 -0.00193 61 4XX -0.00005 0.00008 -0.00009 -0.00005 0.00002 62 4YY 0.00034 -0.00016 0.00010 0.00002 0.00012 63 4ZZ -0.00016 0.00013 0.00001 0.00023 -0.00008 64 4XY -0.00010 -0.00001 -0.00021 -0.00008 0.00006 65 4XZ 0.00002 0.00023 0.00008 0.00048 -0.00003 66 4YZ -0.00012 0.00008 0.00006 0.00003 -0.00021 67 8 H 1S 0.00078 -0.00025 0.00060 0.00019 0.00046 68 2S 0.00151 -0.00121 0.00074 0.00014 0.00050 69 9 C 1S -0.00143 0.00053 -0.00093 0.00006 0.00064 70 2S 0.00324 -0.00125 0.00173 -0.00013 -0.00122 71 2PX -0.00081 0.00175 -0.00065 0.00150 0.00066 72 2PY -0.00805 0.00211 -0.00626 -0.00190 0.00405 73 2PZ 0.00076 -0.00044 0.00062 -0.00117 -0.00038 74 3S 0.00585 -0.00262 0.00246 -0.00095 -0.00080 75 3PX 0.00013 0.00058 -0.00023 0.00058 0.00034 76 3PY -0.00551 0.00111 -0.00285 -0.00257 0.00138 77 3PZ 0.00039 0.00007 0.00043 -0.00070 0.00007 78 4XX -0.00011 0.00016 -0.00021 0.00011 0.00009 79 4YY 0.00008 -0.00010 0.00028 -0.00025 -0.00020 80 4ZZ -0.00024 0.00004 -0.00016 0.00001 0.00013 81 4XY -0.00017 0.00014 0.00009 -0.00011 -0.00019 82 4XZ -0.00004 0.00008 -0.00002 0.00009 0.00000 83 4YZ 0.00010 0.00028 -0.00011 -0.00003 0.00008 84 10 H 1S -0.00149 -0.00042 -0.00087 0.00004 0.00047 85 2S -0.00246 -0.00047 -0.00078 0.00028 0.00048 86 11 H 1S -0.00103 0.00158 -0.00091 0.00023 0.00040 87 2S -0.00204 0.00284 -0.00120 0.00120 0.00008 88 12 C 1S 0.00152 -0.00045 -0.00269 0.00424 0.00254 89 2S -0.00336 -0.00022 0.00520 -0.00790 -0.00490 90 2PX 0.00295 -0.00145 -0.00478 0.00514 0.00639 91 2PY 0.00942 -0.00199 0.00388 0.00539 -0.00200 92 2PZ -0.00237 -0.01052 0.00544 -0.00062 -0.00306 93 3S -0.00711 0.00066 0.00478 -0.01018 -0.00601 94 3PX 0.00232 -0.00185 -0.00237 0.00209 0.00363 95 3PY 0.00354 -0.00038 0.00166 0.00317 -0.00065 96 3PZ -0.00166 -0.00397 0.00262 0.00003 -0.00136 97 4XX -0.00031 -0.00048 -0.00024 0.00000 -0.00003 98 4YY 0.00085 -0.00031 0.00021 0.00028 -0.00005 99 4ZZ -0.00037 0.00078 -0.00019 -0.00015 0.00036 100 4XY 0.00026 -0.00010 0.00020 -0.00005 -0.00015 101 4XZ 0.00015 0.00002 -0.00020 0.00022 0.00004 102 4YZ -0.00014 0.00047 -0.00025 -0.00008 0.00003 103 13 H 1S -0.00269 0.00791 -0.00211 -0.00375 0.00098 104 2S -0.00208 0.00849 -0.00253 -0.00082 0.00283 105 14 H 1S -0.00247 -0.00320 -0.00111 -0.00094 0.00127 106 2S -0.00184 -0.00276 -0.00255 0.00191 0.00142 107 15 C 1S 0.00011 -0.00013 0.00001 -0.00031 -0.00002 108 2S -0.00014 0.00063 0.00017 0.00102 0.00002 109 2PX 0.00013 0.00055 0.00015 0.00053 -0.00008 110 2PY -0.00016 -0.00011 0.00030 -0.00031 0.00010 111 2PZ 0.00021 0.00007 0.00034 0.00018 0.00021 112 3S 0.00008 0.00088 0.00014 0.00215 0.00004 113 3PX 0.00019 -0.00033 0.00001 -0.00071 -0.00001 114 3PY 0.00015 -0.00015 0.00014 -0.00032 0.00012 115 3PZ 0.00018 0.00030 0.00058 0.00027 0.00048 116 4XX -0.00003 -0.00006 0.00003 -0.00014 0.00005 117 4YY 0.00003 0.00001 -0.00004 -0.00002 0.00000 118 4ZZ -0.00001 0.00000 -0.00003 0.00007 -0.00003 119 4XY 0.00002 -0.00004 0.00001 -0.00008 0.00002 120 4XZ -0.00001 -0.00002 -0.00003 -0.00004 0.00001 121 4YZ 0.00005 -0.00007 -0.00003 -0.00014 0.00000 122 16 C 1S -0.00028 -0.00012 0.00035 -0.00057 0.00037 123 2S 0.00069 0.00049 -0.00033 0.00100 -0.00050 124 2PX -0.00033 0.00271 -0.00141 0.00596 -0.00158 125 2PY -0.00144 0.00129 0.00105 0.00141 0.00048 126 2PZ -0.00043 0.00302 -0.00092 0.00630 -0.00136 127 3S 0.00237 0.00044 -0.00033 0.00273 -0.00138 128 3PX -0.00035 0.00259 -0.00053 0.00453 -0.00045 129 3PY -0.00129 0.00181 0.00017 0.00162 0.00028 130 3PZ -0.00040 0.00207 -0.00059 0.00438 -0.00126 131 4XX -0.00006 0.00011 0.00006 0.00016 -0.00001 132 4YY 0.00000 -0.00004 -0.00004 0.00005 -0.00004 133 4ZZ 0.00000 -0.00007 0.00007 -0.00027 0.00010 134 4XY 0.00013 -0.00007 0.00010 -0.00028 0.00013 135 4XZ 0.00006 -0.00004 -0.00009 -0.00002 -0.00001 136 4YZ 0.00008 0.00005 0.00013 -0.00017 0.00013 137 17 C 1S 0.00031 -0.00079 0.00025 -0.00155 0.00052 138 2S -0.00170 0.00089 -0.00108 0.00395 -0.00126 139 2PX -0.00228 0.00196 -0.00260 0.00702 -0.00284 140 2PY 0.00277 -0.00189 -0.00084 -0.00398 -0.00033 141 2PZ -0.00087 -0.00148 -0.00275 0.00337 -0.00283 142 3S -0.00371 0.00149 -0.00194 0.00522 -0.00089 143 3PX -0.00215 0.00160 -0.00122 0.00477 -0.00263 144 3PY -0.00008 0.00042 -0.00012 -0.00252 0.00075 145 3PZ -0.00093 -0.00009 -0.00190 0.00339 -0.00109 146 4XX -0.00002 -0.00015 0.00005 -0.00026 -0.00014 147 4YY 0.00018 0.00004 0.00003 0.00012 0.00001 148 4ZZ -0.00005 0.00002 0.00000 -0.00011 0.00014 149 4XY -0.00010 0.00014 -0.00002 0.00016 -0.00001 150 4XZ 0.00004 -0.00022 -0.00016 -0.00023 -0.00006 151 4YZ -0.00019 0.00036 -0.00002 0.00047 -0.00006 152 18 H 1S -0.00014 -0.00027 0.00012 -0.00054 0.00019 153 2S 0.00005 -0.00087 0.00028 -0.00200 0.00042 154 19 H 1S -0.00032 -0.00040 0.00020 -0.00072 0.00014 155 2S -0.00059 -0.00141 -0.00002 -0.00160 -0.00009 156 20 H 1S -0.00172 0.00265 0.00062 0.00335 0.00055 157 2S -0.00082 0.00290 0.00087 0.00164 0.00155 158 21 H 1S -0.00001 0.00019 0.00000 0.00050 -0.00011 159 2S -0.00024 -0.00051 -0.00061 -0.00062 -0.00069 160 22 O 1S 0.00030 0.00013 -0.00009 0.00014 -0.00009 161 2S -0.00063 -0.00025 0.00031 -0.00020 0.00021 162 2PX -0.00105 0.00019 0.00141 0.00081 0.00046 163 2PY 0.00025 0.00007 -0.00008 0.00002 -0.00036 164 2PZ 0.00007 0.00117 0.00060 0.00137 0.00047 165 3S -0.00065 0.00050 0.00094 -0.00106 -0.00041 166 3PX -0.00057 0.00051 0.00124 0.00013 0.00028 167 3PY 0.00010 0.00027 0.00015 0.00035 -0.00038 168 3PZ 0.00022 0.00048 0.00066 0.00036 0.00077 169 4XX -0.00011 -0.00001 -0.00009 0.00026 -0.00004 170 4YY 0.00008 -0.00001 0.00002 0.00006 0.00002 171 4ZZ 0.00000 -0.00001 0.00003 -0.00009 0.00010 172 4XY -0.00003 -0.00002 0.00002 -0.00002 -0.00003 173 4XZ 0.00005 -0.00008 -0.00007 -0.00009 -0.00001 174 4YZ -0.00005 0.00011 0.00001 0.00018 0.00001 175 23 O 1S -0.00007 -0.00017 -0.00011 -0.00009 -0.00002 176 2S 0.00009 0.00039 0.00025 0.00036 -0.00004 177 2PX 0.00003 -0.00016 0.00121 -0.00187 0.00076 178 2PY 0.00072 -0.00072 -0.00066 -0.00078 -0.00013 179 2PZ 0.00107 -0.00087 0.00055 -0.00320 0.00079 180 3S -0.00018 0.00073 0.00031 0.00038 0.00033 181 3PX 0.00004 -0.00040 0.00090 -0.00188 0.00074 182 3PY 0.00073 -0.00085 -0.00058 -0.00088 -0.00014 183 3PZ 0.00081 -0.00100 0.00051 -0.00313 0.00068 184 4XX 0.00000 0.00007 -0.00002 0.00015 -0.00002 185 4YY -0.00001 0.00004 0.00003 0.00009 -0.00002 186 4ZZ 0.00001 -0.00011 -0.00003 -0.00015 0.00001 187 4XY -0.00003 0.00002 -0.00002 0.00009 -0.00003 188 4XZ 0.00001 -0.00001 -0.00003 -0.00002 0.00000 189 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 16 17 18 19 20 16 2 H 1S 0.21686 17 2S 0.17350 0.16206 18 3 C 1S 0.01176 0.01270 2.05295 19 2S -0.02412 -0.02431 -0.06159 0.32502 20 2PX -0.00318 0.00516 -0.00049 0.00181 0.36340 21 2PY 0.03566 0.07156 0.00058 0.00024 -0.00152 22 2PZ 0.02587 0.04316 -0.00130 -0.00659 -0.02986 23 3S -0.05311 -0.04920 -0.16161 0.24438 -0.00227 24 3PX 0.00106 0.00730 0.00325 -0.00817 0.22328 25 3PY 0.00118 0.00799 0.00170 -0.01286 -0.02256 26 3PZ 0.01394 0.01956 -0.00709 0.02650 0.04744 27 4XX -0.00060 -0.00026 -0.01249 -0.01250 0.00082 28 4YY 0.00793 0.00859 -0.01692 -0.00306 0.00075 29 4ZZ -0.00349 -0.00615 -0.01742 -0.00227 -0.00578 30 4XY -0.00137 -0.00141 -0.00128 0.00234 -0.00055 31 4XZ 0.00270 0.00334 0.00374 -0.00798 -0.00169 32 4YZ 0.00524 0.00307 0.00184 -0.00294 0.00999 33 4 H 1S -0.02240 -0.02783 -0.06072 0.11399 -0.11467 34 2S -0.02605 -0.03238 -0.01370 0.02633 -0.10652 35 5 C 1S -0.00846 -0.01192 0.01692 -0.03233 -0.00400 36 2S 0.01861 0.02565 -0.03233 0.05432 0.00267 37 2PX 0.00226 -0.00237 -0.00400 0.00267 0.17637 38 2PY -0.03517 -0.06907 0.07797 -0.15976 -0.00346 39 2PZ -0.00159 -0.01111 -0.00211 0.00888 0.08039 40 3S 0.05301 0.05812 -0.00529 0.03379 0.05244 41 3PX -0.00004 -0.00483 -0.00217 0.00460 0.12756 42 3PY -0.03213 -0.04573 0.01333 -0.04230 -0.00837 43 3PZ 0.00200 -0.00258 0.00198 -0.01028 0.03830 44 4XX -0.00044 -0.00116 0.00236 -0.00503 -0.00159 45 4YY -0.00130 -0.00118 -0.00668 0.01180 -0.00004 46 4ZZ -0.00064 -0.00078 0.00304 -0.00672 0.00028 47 4XY 0.00023 -0.00037 -0.00007 0.00011 -0.01358 48 4XZ 0.00039 0.00097 -0.00048 0.00127 0.00059 49 4YZ -0.00182 -0.00228 0.00018 0.00044 0.00002 50 6 H 1S -0.00982 -0.01990 0.01244 -0.02532 0.00578 51 2S -0.01846 -0.02673 0.01478 -0.02491 0.02260 52 7 C 1S -0.00246 -0.00333 -0.00342 0.00815 0.00516 53 2S 0.00741 0.01314 0.00802 -0.01988 -0.01444 54 2PX -0.00510 -0.01570 -0.00172 0.00479 -0.02583 55 2PY -0.00904 -0.02516 -0.01132 0.02668 0.00556 56 2PZ -0.00794 -0.02842 0.00913 -0.02981 -0.02077 57 3S 0.00618 0.01622 0.00717 -0.01962 -0.02334 58 3PX -0.00750 -0.01712 -0.00302 0.00420 -0.02814 59 3PY 0.00885 0.00179 -0.00322 0.00944 0.01003 60 3PZ -0.00741 -0.02122 0.00560 -0.01569 -0.03672 61 4XX 0.00003 0.00000 0.00026 -0.00046 -0.00143 62 4YY 0.00078 0.00151 -0.00184 0.00422 0.00003 63 4ZZ -0.00025 -0.00121 0.00090 -0.00201 0.00383 64 4XY -0.00060 -0.00074 -0.00023 0.00059 -0.00218 65 4XZ 0.00019 0.00014 -0.00041 0.00073 0.00834 66 4YZ -0.00046 -0.00050 0.00132 -0.00237 -0.00040 67 8 H 1S 0.00169 -0.00081 -0.00846 0.01861 0.00226 68 2S -0.00081 -0.00314 -0.01192 0.02565 -0.00237 69 9 C 1S -0.00751 -0.00960 -0.00255 0.00488 0.00701 70 2S 0.01490 0.01944 0.00450 -0.00822 -0.01812 71 2PX -0.00383 -0.01758 -0.00594 0.00885 0.02339 72 2PY -0.03613 -0.05991 -0.00383 0.00886 -0.00961 73 2PZ 0.00231 0.01230 0.00447 -0.00850 -0.02133 74 3S 0.04961 0.05420 0.01239 -0.02380 -0.03194 75 3PX -0.00016 -0.00510 -0.00426 0.00666 0.00827 76 3PY -0.03677 -0.04907 -0.00323 0.00794 -0.02328 77 3PZ 0.00311 0.00670 0.00227 -0.00421 -0.00671 78 4XX -0.00025 0.00000 0.00011 -0.00014 0.00125 79 4YY -0.00015 0.00024 -0.00015 0.00032 -0.00210 80 4ZZ -0.00080 -0.00220 -0.00016 0.00008 0.00036 81 4XY -0.00173 -0.00267 0.00017 -0.00068 0.00066 82 4XZ -0.00023 -0.00082 -0.00032 0.00060 0.00105 83 4YZ 0.00101 0.00140 -0.00015 0.00067 0.00010 84 10 H 1S -0.00677 -0.01828 -0.00060 0.00042 -0.00059 85 2S -0.01312 -0.02668 -0.00114 0.00020 0.00570 86 11 H 1S -0.00591 -0.01372 -0.00102 0.00114 0.00865 87 2S -0.01302 -0.01917 -0.00141 0.00203 0.03325 88 12 C 1S 0.01151 0.01434 -0.00305 0.00575 0.00984 89 2S -0.02257 -0.02536 0.00636 -0.01554 -0.02420 90 2PX 0.02740 0.05564 -0.00777 0.02085 -0.00550 91 2PY 0.03144 0.05922 -0.00155 0.00401 0.00748 92 2PZ -0.01830 -0.03455 0.01196 -0.03063 -0.02622 93 3S -0.06953 -0.06724 0.00750 -0.01401 -0.07519 94 3PX 0.02406 0.03287 -0.00543 0.01340 -0.00468 95 3PY 0.00881 0.01660 -0.00353 0.00822 0.02124 96 3PZ -0.01575 -0.01998 0.00712 -0.01495 -0.00469 97 4XX -0.00126 -0.00309 0.00035 -0.00105 -0.00701 98 4YY 0.00663 0.00729 0.00060 -0.00149 -0.00107 99 4ZZ -0.00218 -0.00200 -0.00191 0.00375 0.00889 100 4XY 0.00399 0.00168 0.00038 -0.00100 0.00092 101 4XZ 0.00081 0.00266 0.00061 -0.00129 -0.00322 102 4YZ -0.00280 -0.00136 -0.00035 0.00111 -0.00104 103 13 H 1S -0.01340 -0.00888 -0.00783 0.01867 0.02627 104 2S -0.01171 -0.00380 -0.01119 0.02695 0.07036 105 14 H 1S -0.00886 -0.00449 0.00180 -0.00304 -0.03514 106 2S -0.00642 -0.00407 0.00193 -0.00332 -0.02806 107 15 C 1S -0.00015 0.00090 -0.00072 0.00109 -0.00528 108 2S -0.00015 -0.00368 0.00082 -0.00268 0.01525 109 2PX 0.00140 -0.00457 0.00078 -0.00178 0.00746 110 2PY -0.00181 0.00569 0.00006 -0.00006 0.00211 111 2PZ 0.00151 0.00599 0.00244 -0.00481 0.01833 112 3S 0.00087 -0.00302 0.00366 -0.00335 0.02863 113 3PX 0.00032 -0.00193 0.00268 -0.00128 -0.01958 114 3PY 0.00126 0.00296 0.00043 -0.00053 0.00582 115 3PZ 0.00044 0.00366 0.00078 -0.00293 0.02265 116 4XX -0.00039 -0.00030 -0.00053 0.00014 -0.00227 117 4YY 0.00007 0.00037 -0.00012 0.00013 -0.00077 118 4ZZ 0.00020 -0.00002 0.00020 0.00017 0.00155 119 4XY 0.00008 0.00004 0.00003 0.00031 -0.00151 120 4XZ -0.00024 0.00013 -0.00029 0.00019 -0.00151 121 4YZ 0.00044 -0.00071 0.00003 0.00053 -0.00179 122 16 C 1S -0.00219 -0.00386 -0.00108 0.00300 -0.01071 123 2S 0.00384 0.00689 0.00162 -0.00286 0.02643 124 2PX -0.00336 0.00209 0.00376 -0.00775 0.07707 125 2PY -0.01101 -0.02256 -0.00055 0.00090 0.00724 126 2PZ -0.00448 0.00459 0.00435 -0.00757 0.08487 127 3S 0.02331 0.03274 0.00590 -0.02382 0.03582 128 3PX -0.00206 0.00229 0.00210 -0.00064 0.07320 129 3PY -0.01139 -0.01531 -0.00130 0.00889 0.03410 130 3PZ -0.00384 0.00129 0.00272 -0.00976 0.05445 131 4XX -0.00033 0.00011 0.00004 0.00004 0.00224 132 4YY 0.00016 -0.00005 -0.00011 0.00013 0.00039 133 4ZZ -0.00012 -0.00055 -0.00034 0.00064 -0.00370 134 4XY 0.00120 0.00164 -0.00023 0.00065 -0.00020 135 4XZ 0.00046 0.00139 0.00011 0.00006 -0.00009 136 4YZ 0.00071 0.00148 -0.00014 0.00084 0.00035 137 17 C 1S 0.00461 0.00460 -0.00166 0.00116 -0.00416 138 2S -0.00899 -0.00762 0.00180 -0.00602 0.01242 139 2PX -0.01795 -0.02734 0.00484 -0.01380 0.01314 140 2PY 0.01646 0.02411 -0.00044 0.00088 -0.00841 141 2PZ -0.00627 -0.01808 0.00667 -0.02032 -0.00036 142 3S -0.02902 -0.03499 0.00493 0.00654 0.02667 143 3PX -0.01764 -0.02259 0.00487 -0.01780 0.01829 144 3PY -0.00558 -0.00384 -0.00262 0.01393 0.00436 145 3PZ -0.00599 -0.01396 0.00710 -0.00705 0.01505 146 4XX -0.00001 -0.00159 0.00003 -0.00027 -0.00261 147 4YY 0.00151 0.00242 -0.00020 -0.00036 0.00225 148 4ZZ -0.00082 -0.00073 -0.00108 0.00087 -0.00294 149 4XY -0.00164 -0.00011 0.00006 0.00018 0.00513 150 4XZ 0.00037 -0.00076 -0.00025 0.00052 -0.00626 151 4YZ -0.00202 -0.00161 -0.00004 0.00038 0.00560 152 18 H 1S -0.00156 0.00010 -0.00099 0.00045 -0.00893 153 2S -0.00164 0.00146 -0.00075 0.00025 -0.03013 154 19 H 1S -0.00262 -0.01115 -0.00059 -0.00037 -0.01573 155 2S -0.00566 -0.01704 -0.00095 -0.00234 -0.04508 156 20 H 1S -0.01031 -0.00799 -0.00134 0.00450 0.02321 157 2S -0.00559 0.00026 -0.00290 0.01156 0.03416 158 21 H 1S 0.00088 0.00089 0.00160 -0.00230 0.01192 159 2S -0.00006 -0.00076 0.00222 -0.00036 -0.02025 160 22 O 1S 0.00148 -0.00442 -0.00040 0.00200 -0.00489 161 2S -0.00291 0.00951 0.00128 -0.00313 0.01313 162 2PX -0.00808 0.00299 0.00145 -0.01408 0.02667 163 2PY 0.00418 -0.01900 0.00064 0.00136 0.00380 164 2PZ -0.00406 0.00747 -0.00076 -0.01553 0.01283 165 3S -0.00642 0.01511 -0.00103 -0.01030 0.02307 166 3PX -0.00602 0.00295 0.00039 -0.01019 0.01760 167 3PY 0.00280 -0.01218 0.00000 -0.00125 0.01021 168 3PZ -0.00082 0.00935 -0.00082 -0.00899 0.00595 169 4XX -0.00067 -0.00086 0.00012 -0.00036 -0.00019 170 4YY 0.00099 -0.00059 -0.00014 0.00039 0.00186 171 4ZZ 0.00020 0.00019 -0.00027 0.00128 -0.00068 172 4XY -0.00043 -0.00007 0.00006 -0.00070 0.00058 173 4XZ 0.00029 -0.00010 -0.00015 0.00023 -0.00269 174 4YZ -0.00070 -0.00024 0.00001 -0.00071 0.00168 175 23 O 1S 0.00048 0.00100 0.00034 -0.00021 -0.00091 176 2S -0.00140 -0.00282 0.00025 -0.00066 0.00068 177 2PX -0.00153 -0.01116 -0.00113 0.00233 -0.02198 178 2PY 0.00489 0.00106 -0.00055 0.00150 -0.00691 179 2PZ 0.00587 0.00047 -0.00240 0.00417 -0.03227 180 3S -0.00321 -0.00367 -0.00485 0.00595 0.01291 181 3PX -0.00077 -0.00836 -0.00171 0.00401 -0.02122 182 3PY 0.00496 0.00213 0.00120 -0.00028 -0.01451 183 3PZ 0.00480 -0.00030 -0.00279 0.00377 -0.03612 184 4XX -0.00019 0.00000 0.00056 -0.00029 0.00166 185 4YY -0.00005 -0.00007 0.00027 -0.00029 0.00077 186 4ZZ 0.00001 -0.00017 0.00046 -0.00017 -0.00328 187 4XY -0.00016 -0.00006 0.00007 -0.00010 0.00054 188 4XZ 0.00006 0.00017 0.00002 0.00004 -0.00066 189 4YZ 0.00012 0.00046 0.00015 0.00002 0.00029 21 22 23 24 25 21 2PY 0.41334 22 2PZ -0.00095 0.39763 23 3S 0.01210 0.04595 0.24262 24 3PX -0.00819 0.04473 0.00217 0.15162 25 3PY 0.13591 0.00026 0.00678 -0.01690 0.05597 26 3PZ -0.01026 0.12398 0.02020 0.04904 -0.01028 27 4XX -0.00324 0.00346 -0.00820 0.00108 -0.00054 28 4YY 0.01254 0.00403 -0.00263 0.00106 0.00293 29 4ZZ -0.01285 -0.00211 -0.00056 -0.00318 -0.00274 30 4XY -0.00143 0.00882 0.00482 0.00137 0.00037 31 4XZ 0.00794 -0.00536 -0.00661 -0.00143 0.00264 32 4YZ 0.00055 -0.01344 -0.00580 0.00390 -0.00027 33 4 H 1S -0.13278 0.19839 0.11578 -0.04012 -0.03897 34 2S -0.11779 0.18448 0.05406 -0.03440 -0.02732 35 5 C 1S -0.07797 -0.00211 -0.00529 -0.00217 -0.01333 36 2S 0.15975 0.00888 0.03379 0.00460 0.04230 37 2PX 0.00347 0.08039 0.05244 0.12756 0.00837 38 2PY -0.31175 -0.00707 -0.13018 0.00999 -0.09268 39 2PZ 0.00707 0.05052 -0.01851 0.05021 0.00244 40 3S 0.13018 -0.01851 -0.00852 0.02714 0.01996 41 3PX -0.00998 0.05021 0.02714 0.09098 0.00032 42 3PY -0.09268 -0.00244 -0.01996 -0.00032 -0.01909 43 3PZ 0.01935 0.05852 -0.00119 0.03523 0.01040 44 4XX -0.00702 0.00056 -0.00381 -0.00110 -0.00168 45 4YY 0.00554 -0.00113 0.01117 -0.00074 0.00257 46 4ZZ -0.01087 -0.00004 -0.00814 0.00085 -0.00467 47 4XY 0.00045 0.00026 0.00187 -0.00851 0.00160 48 4XZ 0.00228 0.00061 0.00257 0.00082 0.00085 49 4YZ 0.00157 -0.01298 -0.00441 -0.00244 -0.00017 50 6 H 1S -0.04280 -0.02159 -0.06095 -0.00055 -0.02087 51 2S -0.08390 -0.04710 -0.06666 0.00457 -0.03651 52 7 C 1S 0.01256 -0.00253 -0.00416 -0.00124 0.00434 53 2S -0.03328 0.00779 -0.01474 -0.00649 -0.01404 54 2PX 0.00433 -0.01379 -0.00446 -0.03469 0.00948 55 2PY 0.03314 -0.00495 0.08298 -0.00043 0.04722 56 2PZ -0.03491 0.01227 0.03878 -0.00002 0.01130 57 3S -0.02828 0.04655 -0.00584 0.00010 -0.01312 58 3PX 0.01661 -0.01667 0.01257 -0.02683 0.01741 59 3PY -0.00439 -0.00294 0.02468 0.00115 0.00855 60 3PZ -0.02508 0.01450 0.02133 -0.01875 0.00884 61 4XX -0.00176 -0.00015 -0.00229 -0.00076 -0.00196 62 4YY 0.00966 -0.00141 0.00631 -0.00054 0.00491 63 4ZZ -0.00314 0.00244 -0.00209 0.00303 -0.00129 64 4XY 0.00170 -0.00157 0.00061 -0.00109 0.00023 65 4XZ 0.00070 0.00444 0.00269 0.00654 0.00044 66 4YZ -0.00740 0.00052 -0.00460 -0.00034 -0.00278 67 8 H 1S 0.03517 -0.00159 0.05301 -0.00004 0.03213 68 2S 0.06907 -0.01111 0.05812 -0.00483 0.04573 69 9 C 1S 0.00338 -0.00234 0.01248 0.00588 0.00317 70 2S -0.00651 0.00174 -0.02236 -0.01418 -0.00523 71 2PX 0.01768 0.00415 0.06964 0.03361 0.01420 72 2PY -0.01110 -0.02805 0.01786 -0.01177 -0.00792 73 2PZ -0.01545 -0.00446 -0.03532 -0.01573 -0.02163 74 3S -0.02459 0.01169 -0.05642 -0.02649 -0.02061 75 3PX 0.02101 0.00362 0.03816 0.01490 0.01106 76 3PY -0.00675 -0.02893 0.01494 -0.02085 0.00081 77 3PZ -0.00989 -0.00122 -0.01627 -0.00658 -0.01149 78 4XX -0.00142 0.00014 -0.00087 0.00170 -0.00214 79 4YY 0.00189 -0.00001 0.00088 -0.00174 0.00177 80 4ZZ -0.00085 -0.00041 0.00216 -0.00007 0.00069 81 4XY -0.00031 0.00102 0.00154 0.00141 0.00023 82 4XZ 0.00122 0.00071 0.00247 0.00137 0.00079 83 4YZ -0.00100 -0.00102 0.00070 0.00015 -0.00128 84 10 H 1S 0.00279 -0.00086 0.01454 -0.00265 0.01179 85 2S 0.00475 0.00528 0.02243 0.00203 0.01606 86 11 H 1S -0.00113 0.00058 0.02435 0.01615 -0.00459 87 2S -0.00638 0.01035 0.02282 0.03611 -0.00886 88 12 C 1S -0.00204 -0.00884 0.00498 0.00819 -0.00493 89 2S 0.00660 0.02326 -0.00999 -0.01797 0.00984 90 2PX -0.00339 -0.04205 -0.01023 -0.01466 -0.01903 91 2PY 0.00339 -0.00450 -0.01175 0.00637 0.00542 92 2PZ 0.01197 0.03203 -0.03447 -0.02451 0.03375 93 3S -0.00797 0.02502 0.01484 -0.05350 0.01985 94 3PX 0.01098 -0.04154 -0.00859 -0.01247 -0.00465 95 3PY 0.00359 -0.01210 0.00718 0.01460 0.00667 96 3PZ 0.00310 0.02263 -0.00785 -0.00631 0.01510 97 4XX 0.00037 -0.00253 -0.00105 -0.00469 0.00163 98 4YY 0.00165 0.00324 -0.00246 -0.00025 0.00015 99 4ZZ -0.00371 -0.00403 0.00364 0.00503 -0.00307 100 4XY 0.00163 0.00299 0.00146 0.00170 0.00118 101 4XZ 0.00165 0.00343 -0.00118 -0.00144 -0.00020 102 4YZ -0.00042 -0.00226 0.00088 -0.00046 -0.00139 103 13 H 1S -0.01468 -0.01847 0.02424 0.01830 -0.02400 104 2S -0.02198 -0.02826 0.02857 0.04465 -0.03128 105 14 H 1S 0.00229 -0.01180 -0.01728 -0.03146 0.00172 106 2S -0.00224 -0.00877 -0.01791 -0.02119 -0.00007 107 15 C 1S 0.00079 -0.00101 0.00277 -0.00433 -0.00069 108 2S -0.00269 0.00301 0.00069 0.01184 -0.00023 109 2PX -0.00258 -0.00085 0.00110 0.00796 -0.00118 110 2PY 0.00006 0.00269 -0.00607 -0.00036 -0.00191 111 2PZ 0.00051 0.00021 -0.01425 0.01195 0.00311 112 3S 0.00113 0.00505 0.00049 0.02299 -0.00015 113 3PX 0.00338 -0.00694 0.00187 -0.01384 0.00185 114 3PY -0.00006 -0.00039 -0.00593 0.00267 -0.00149 115 3PZ 0.00256 0.00026 0.00158 0.01127 0.00231 116 4XX 0.00049 -0.00053 0.00201 -0.00222 0.00029 117 4YY 0.00021 -0.00049 0.00062 -0.00089 0.00002 118 4ZZ -0.00044 0.00020 -0.00253 0.00198 -0.00022 119 4XY 0.00008 -0.00085 -0.00127 -0.00106 -0.00020 120 4XZ 0.00022 -0.00060 0.00016 -0.00128 0.00017 121 4YZ -0.00002 -0.00096 -0.00150 -0.00111 -0.00004 122 16 C 1S 0.00246 -0.00776 -0.00067 -0.00773 -0.00063 123 2S -0.00472 0.01445 -0.00074 0.01822 -0.00174 124 2PX -0.01631 0.04684 -0.02260 0.06758 -0.02085 125 2PY -0.00548 -0.00143 0.01518 0.01243 -0.00247 126 2PZ -0.01600 0.04884 -0.02334 0.07818 -0.02592 127 3S -0.00769 0.05508 -0.02228 0.03457 -0.00907 128 3PX -0.02078 0.03159 -0.01467 0.05819 -0.01997 129 3PY -0.00980 -0.00179 0.00899 0.02674 -0.00698 130 3PZ -0.00599 0.04592 -0.01217 0.05311 -0.01333 131 4XX -0.00072 0.00086 -0.00077 0.00221 -0.00093 132 4YY 0.00063 0.00070 0.00033 0.00014 0.00067 133 4ZZ 0.00032 -0.00267 0.00090 -0.00317 0.00010 134 4XY 0.00009 -0.00080 -0.00060 -0.00114 -0.00032 135 4XZ -0.00045 -0.00056 -0.00226 0.00002 -0.00093 136 4YZ -0.00013 -0.00087 -0.00037 -0.00042 -0.00087 137 17 C 1S 0.00083 -0.00393 0.00369 -0.00602 0.00447 138 2S 0.00014 0.01721 -0.00315 0.01417 -0.00325 139 2PX -0.00386 0.02142 0.01191 0.02800 0.00274 140 2PY 0.00409 -0.00208 -0.01001 -0.01608 0.00837 141 2PZ 0.00084 0.02029 -0.00187 0.01597 0.01338 142 3S -0.01262 -0.00772 0.00823 0.02426 -0.00304 143 3PX -0.00411 0.04004 0.00965 0.02838 0.00390 144 3PY -0.00272 -0.02384 0.00629 -0.00538 -0.00100 145 3PZ -0.00148 0.00366 0.00079 0.01969 0.00404 146 4XX 0.00023 0.00025 -0.00236 -0.00087 0.00058 147 4YY 0.00039 0.00211 -0.00038 0.00145 -0.00027 148 4ZZ -0.00001 -0.00330 0.00304 -0.00289 0.00024 149 4XY -0.00105 0.00184 -0.00173 0.00372 -0.00115 150 4XZ 0.00017 -0.00395 -0.00070 -0.00417 0.00096 151 4YZ -0.00101 0.00269 -0.00044 0.00507 -0.00192 152 18 H 1S 0.00193 -0.00135 0.00665 -0.00961 0.00133 153 2S 0.00612 -0.01031 0.01057 -0.02845 0.00406 154 19 H 1S 0.00209 -0.00770 0.01334 -0.01326 0.00866 155 2S 0.01332 -0.01191 0.01742 -0.03323 0.01743 156 20 H 1S -0.00431 0.00549 0.00828 0.01881 -0.01310 157 2S -0.00320 -0.00535 0.00976 0.02116 -0.01616 158 21 H 1S -0.00234 0.00200 -0.01363 0.01160 0.00062 159 2S -0.00634 0.00004 -0.02224 -0.00689 -0.00108 160 22 O 1S -0.00056 -0.00287 0.00489 -0.00064 -0.00020 161 2S 0.00158 0.00446 -0.01364 0.00344 -0.00080 162 2PX 0.00201 0.01632 0.02695 0.01020 0.00305 163 2PY -0.00520 0.00397 0.00629 0.01011 -0.00193 164 2PZ 0.00611 0.00089 0.05888 -0.00543 0.01075 165 3S 0.00010 0.02535 -0.01446 0.00855 -0.00021 166 3PX 0.00162 0.01471 0.02287 0.00577 0.00220 167 3PY -0.00464 0.01007 0.00361 0.01271 -0.00190 168 3PZ 0.00456 -0.00416 0.03956 -0.00879 0.00651 169 4XX 0.00038 0.00001 0.00096 0.00025 0.00032 170 4YY -0.00006 0.00012 0.00037 0.00165 -0.00017 171 4ZZ -0.00004 -0.00170 -0.00041 -0.00065 -0.00041 172 4XY 0.00022 0.00102 0.00093 0.00017 0.00034 173 4XZ 0.00004 -0.00095 0.00099 -0.00182 0.00047 174 4YZ 0.00013 0.00027 0.00221 0.00089 0.00028 175 23 O 1S 0.00027 -0.00033 -0.00424 -0.00108 -0.00031 176 2S 0.00111 0.00168 0.01273 0.00207 0.00219 177 2PX 0.00000 -0.01267 0.00871 -0.01950 0.00155 178 2PY 0.00366 -0.00151 -0.00449 -0.00551 0.00350 179 2PZ 0.00287 -0.01573 -0.00471 -0.03477 -0.00099 180 3S -0.00738 -0.00362 0.01455 0.00491 -0.00039 181 3PX -0.00010 -0.01617 0.00549 -0.02064 0.00184 182 3PY 0.00542 -0.00369 -0.00486 -0.01014 0.00349 183 3PZ 0.00411 -0.01664 0.00076 -0.03510 0.00227 184 4XX 0.00010 0.00124 -0.00024 0.00165 -0.00050 185 4YY 0.00043 0.00086 0.00045 0.00083 0.00010 186 4ZZ 0.00101 -0.00151 -0.00025 -0.00234 0.00086 187 4XY 0.00006 0.00052 0.00012 0.00066 0.00007 188 4XZ 0.00003 -0.00027 -0.00068 -0.00037 -0.00041 189 4YZ -0.00002 0.00001 0.00011 0.00029 0.00014 26 27 28 29 30 26 3PZ 0.06052 27 4XX 0.00025 0.00073 28 4YY 0.00081 0.00010 0.00109 29 4ZZ -0.00107 0.00023 -0.00051 0.00107 30 4XY 0.00252 -0.00014 -0.00010 0.00022 0.00080 31 4XZ -0.00247 0.00008 0.00031 -0.00016 -0.00004 32 4YZ -0.00193 -0.00002 0.00004 -0.00009 -0.00037 33 4 H 1S 0.05656 -0.00180 -0.00369 0.00495 0.00646 34 2S 0.04067 0.00104 -0.00319 0.00544 0.00613 35 5 C 1S 0.00198 0.00236 -0.00668 0.00304 0.00007 36 2S -0.01027 -0.00503 0.01180 -0.00672 -0.00011 37 2PX 0.03830 -0.00159 -0.00004 0.00028 0.01358 38 2PY -0.01935 0.00702 -0.00554 0.01087 0.00045 39 2PZ 0.05852 0.00056 -0.00113 -0.00004 -0.00026 40 3S -0.00118 -0.00381 0.01117 -0.00814 -0.00187 41 3PX 0.03523 -0.00110 -0.00074 0.00085 0.00852 42 3PY -0.01040 0.00168 -0.00257 0.00467 0.00160 43 3PZ 0.02965 0.00011 0.00073 0.00049 0.00276 44 4XX 0.00011 0.00030 -0.00042 0.00033 0.00008 45 4YY 0.00073 -0.00042 -0.00017 -0.00011 0.00011 46 4ZZ 0.00049 0.00033 -0.00011 0.00032 -0.00027 47 4XY -0.00276 -0.00008 -0.00011 0.00027 0.00030 48 4XZ 0.00068 0.00001 -0.00015 -0.00006 -0.00010 49 4YZ -0.00293 -0.00011 -0.00006 0.00004 -0.00051 50 6 H 1S 0.00389 0.00091 0.00186 0.00082 -0.00441 51 2S 0.00402 0.00158 -0.00142 0.00207 -0.00466 52 7 C 1S 0.00895 -0.00016 -0.00103 0.00004 -0.00036 53 2S -0.00691 0.00034 0.00209 -0.00018 0.00082 54 2PX -0.00893 -0.00095 -0.00249 0.00180 0.00704 55 2PY 0.00377 -0.00029 -0.00426 0.00073 0.00033 56 2PZ -0.04335 -0.00112 0.00238 0.00265 0.00783 57 3S 0.00604 0.00077 0.00178 0.00033 0.00039 58 3PX -0.01417 -0.00137 -0.00127 0.00174 0.00546 59 3PY 0.00183 -0.00004 -0.00121 -0.00037 0.00068 60 3PZ -0.02251 -0.00031 -0.00035 0.00244 0.00502 61 4XX 0.00045 0.00012 -0.00011 0.00001 -0.00034 62 4YY 0.00001 -0.00018 -0.00005 -0.00023 -0.00002 63 4ZZ 0.00089 0.00000 0.00017 0.00009 0.00028 64 4XY -0.00111 -0.00007 0.00010 -0.00001 -0.00017 65 4XZ 0.00323 -0.00005 -0.00011 0.00004 0.00040 66 4YZ 0.00180 0.00020 -0.00035 0.00029 -0.00014 67 8 H 1S 0.00200 -0.00044 -0.00130 -0.00064 -0.00023 68 2S -0.00258 -0.00116 -0.00118 -0.00078 0.00037 69 9 C 1S -0.00123 -0.00038 -0.00018 0.00013 0.00024 70 2S 0.00108 0.00064 0.00035 -0.00028 -0.00063 71 2PX -0.01597 -0.00049 0.00026 -0.00024 -0.00068 72 2PY -0.01683 0.00010 -0.00182 0.00127 -0.00109 73 2PZ -0.00136 0.00080 -0.00075 0.00006 -0.00085 74 3S 0.00192 0.00192 0.00215 -0.00218 -0.00313 75 3PX -0.00911 -0.00037 0.00049 -0.00051 -0.00052 76 3PY -0.01718 0.00003 -0.00219 0.00157 -0.00088 77 3PZ -0.00086 0.00042 -0.00025 -0.00027 -0.00014 78 4XX 0.00058 0.00006 0.00001 -0.00004 -0.00036 79 4YY -0.00001 0.00000 -0.00009 0.00002 0.00003 80 4ZZ -0.00135 -0.00008 0.00003 0.00008 0.00036 81 4XY -0.00084 0.00004 -0.00007 0.00015 -0.00005 82 4XZ 0.00025 0.00001 -0.00005 0.00000 -0.00013 83 4YZ -0.00051 -0.00007 0.00002 -0.00008 0.00005 84 10 H 1S -0.00440 -0.00018 0.00010 0.00058 0.00104 85 2S -0.00483 -0.00044 -0.00012 0.00103 0.00296 86 11 H 1S -0.00855 0.00034 -0.00027 0.00003 -0.00188 87 2S 0.00295 0.00026 -0.00052 0.00047 -0.00176 88 12 C 1S -0.00282 -0.00098 0.00075 -0.00098 0.00015 89 2S 0.00389 0.00167 -0.00154 0.00151 -0.00019 90 2PX 0.00187 -0.00169 0.00304 -0.00433 0.00107 91 2PY 0.00909 -0.00109 0.00117 -0.00113 0.00139 92 2PZ 0.01131 0.00327 -0.00264 0.00325 -0.00069 93 3S -0.01203 0.00211 -0.00428 0.00294 0.00065 94 3PX -0.00425 -0.00127 0.00170 -0.00205 0.00010 95 3PY 0.00407 -0.00098 -0.00023 0.00019 0.00123 96 3PZ 0.00469 0.00182 -0.00134 0.00089 -0.00027 97 4XX -0.00118 -0.00005 -0.00020 0.00045 0.00022 98 4YY 0.00103 0.00005 0.00035 -0.00027 -0.00008 99 4ZZ -0.00062 -0.00008 -0.00006 -0.00024 -0.00024 100 4XY 0.00004 0.00004 0.00010 0.00004 -0.00007 101 4XZ 0.00109 0.00001 0.00022 -0.00019 0.00017 102 4YZ -0.00100 -0.00012 -0.00005 -0.00001 0.00005 103 13 H 1S -0.00800 -0.00105 0.00028 -0.00148 -0.00073 104 2S -0.00484 -0.00112 0.00047 -0.00273 -0.00153 105 14 H 1S 0.00129 0.00027 -0.00011 0.00012 0.00102 106 2S 0.00603 -0.00046 -0.00014 0.00121 0.00241 107 15 C 1S -0.00205 -0.00038 -0.00006 -0.00010 -0.00008 108 2S 0.00371 0.00033 -0.00015 0.00010 0.00037 109 2PX 0.00208 0.00051 -0.00003 0.00044 0.00010 110 2PY 0.00276 -0.00012 -0.00019 -0.00025 -0.00010 111 2PZ 0.00436 0.00119 -0.00013 -0.00055 0.00020 112 3S 0.00798 0.00015 -0.00003 0.00026 0.00081 113 3PX -0.00745 0.00028 -0.00006 -0.00010 -0.00066 114 3PY 0.00332 0.00009 0.00013 -0.00031 -0.00045 115 3PZ -0.00137 0.00068 -0.00010 -0.00121 0.00029 116 4XX -0.00179 0.00003 -0.00003 -0.00015 -0.00008 117 4YY -0.00067 -0.00006 -0.00001 -0.00005 -0.00001 118 4ZZ 0.00197 0.00000 0.00005 0.00020 0.00005 119 4XY -0.00001 -0.00009 -0.00001 0.00010 0.00011 120 4XZ -0.00073 -0.00001 -0.00002 -0.00004 -0.00004 121 4YZ 0.00054 -0.00006 0.00003 0.00014 0.00012 122 16 C 1S -0.00504 -0.00006 -0.00009 0.00010 -0.00001 123 2S 0.00987 0.00021 0.00011 -0.00029 0.00018 124 2PX 0.04931 -0.00010 -0.00019 0.00115 0.00039 125 2PY 0.00030 -0.00040 -0.00065 0.00164 0.00093 126 2PZ 0.04850 0.00031 -0.00022 0.00114 -0.00042 127 3S 0.02589 0.00075 0.00167 -0.00072 0.00095 128 3PX 0.03717 -0.00007 -0.00038 0.00053 0.00035 129 3PY 0.01056 -0.00014 -0.00091 0.00069 -0.00045 130 3PZ 0.03474 0.00036 0.00019 0.00076 0.00053 131 4XX 0.00121 0.00002 0.00001 0.00007 -0.00013 132 4YY 0.00057 0.00000 -0.00002 0.00000 0.00010 133 4ZZ -0.00225 -0.00002 0.00001 -0.00008 -0.00011 134 4XY -0.00014 0.00009 0.00010 -0.00027 -0.00032 135 4XZ 0.00079 0.00003 0.00008 -0.00007 -0.00032 136 4YZ -0.00062 0.00009 0.00011 -0.00029 -0.00035 137 17 C 1S -0.00517 -0.00066 -0.00014 -0.00095 -0.00079 138 2S 0.01226 0.00061 -0.00023 0.00085 0.00130 139 2PX 0.01202 -0.00165 -0.00236 0.00518 0.00519 140 2PY -0.00314 -0.00002 0.00062 -0.00172 -0.00095 141 2PZ 0.01787 -0.00129 -0.00246 0.00541 0.00557 142 3S 0.01345 -0.00039 -0.00240 0.00309 0.00198 143 3PX 0.01603 -0.00034 -0.00145 0.00328 0.00442 144 3PY -0.00733 -0.00002 -0.00041 -0.00110 -0.00221 145 3PZ 0.01213 -0.00117 -0.00168 0.00336 0.00330 146 4XX 0.00141 -0.00008 -0.00002 0.00039 0.00020 147 4YY 0.00071 0.00003 0.00011 -0.00018 -0.00003 148 4ZZ -0.00319 0.00001 -0.00006 -0.00014 -0.00015 149 4XY 0.00274 0.00002 -0.00005 -0.00003 -0.00004 150 4XZ -0.00185 -0.00020 -0.00009 0.00035 0.00013 151 4YZ 0.00278 0.00003 0.00001 0.00005 -0.00006 152 18 H 1S -0.00674 -0.00012 -0.00009 -0.00067 -0.00028 153 2S -0.01852 0.00017 -0.00015 -0.00148 -0.00111 154 19 H 1S -0.00929 -0.00039 -0.00036 0.00072 0.00146 155 2S -0.01865 -0.00061 -0.00045 0.00125 0.00248 156 20 H 1S 0.00261 0.00069 0.00042 -0.00093 -0.00115 157 2S -0.00041 0.00070 0.00074 -0.00247 -0.00310 158 21 H 1S 0.00849 0.00064 -0.00002 0.00050 0.00026 159 2S 0.00881 0.00021 0.00001 0.00171 -0.00035 160 22 O 1S -0.00270 -0.00013 0.00023 0.00055 0.00003 161 2S 0.00771 0.00054 -0.00026 -0.00102 -0.00016 162 2PX -0.01111 0.00269 -0.00052 -0.00373 -0.00198 163 2PY 0.00943 0.00040 0.00072 0.00118 0.00006 164 2PZ -0.04173 0.00202 -0.00105 -0.00490 -0.00230 165 3S 0.00973 0.00095 -0.00009 -0.00206 0.00026 166 3PX -0.01067 0.00203 -0.00013 -0.00316 -0.00175 167 3PY 0.00950 0.00038 0.00055 0.00072 0.00042 168 3PZ -0.03165 0.00158 -0.00049 -0.00412 -0.00240 169 4XX -0.00011 -0.00003 -0.00010 0.00012 0.00014 170 4YY 0.00097 0.00001 0.00006 0.00005 -0.00002 171 4ZZ -0.00026 -0.00001 0.00004 -0.00003 -0.00017 172 4XY -0.00028 0.00013 -0.00002 -0.00013 -0.00006 173 4XZ -0.00109 -0.00007 -0.00004 0.00007 0.00003 174 4YZ -0.00113 0.00008 -0.00008 -0.00014 -0.00004 175 23 O 1S 0.00230 0.00013 0.00004 -0.00003 -0.00032 176 2S -0.00609 -0.00050 -0.00016 0.00009 0.00082 177 2PX -0.01632 0.00013 -0.00062 -0.00003 0.00151 178 2PY 0.00194 -0.00004 0.00048 -0.00048 -0.00011 179 2PZ -0.01229 -0.00022 -0.00039 -0.00145 0.00079 180 3S -0.00581 -0.00068 -0.00061 -0.00024 0.00105 181 3PX -0.01441 -0.00007 -0.00052 -0.00007 0.00101 182 3PY -0.00114 -0.00005 0.00050 -0.00032 -0.00031 183 3PZ -0.01582 -0.00019 -0.00024 -0.00109 0.00054 184 4XX 0.00096 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00028 0.00000 0.00000 0.00004 0.00007 186 4ZZ -0.00118 -0.00001 0.00003 0.00004 0.00001 187 4XY 0.00049 -0.00002 0.00002 0.00003 -0.00002 188 4XZ 0.00014 0.00001 0.00002 -0.00002 -0.00011 189 4YZ -0.00003 0.00001 0.00004 0.00000 -0.00010 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00036 0.00133 33 4 H 1S -0.00807 -0.01184 0.21712 34 2S -0.00591 -0.01139 0.17545 0.16461 35 5 C 1S -0.00048 -0.00018 0.01244 0.01478 2.05295 36 2S 0.00127 -0.00044 -0.02532 -0.02491 -0.06159 37 2PX 0.00059 -0.00002 0.00578 0.02260 -0.00049 38 2PY -0.00228 0.00157 0.04280 0.08390 -0.00058 39 2PZ 0.00061 0.01298 -0.02159 -0.04710 -0.00130 40 3S 0.00257 0.00441 -0.06095 -0.06666 -0.16161 41 3PX 0.00082 0.00244 -0.00055 0.00457 0.00325 42 3PY -0.00085 -0.00017 0.02087 0.03651 -0.00170 43 3PZ 0.00068 0.00293 0.00389 0.00402 -0.00709 44 4XX 0.00001 0.00011 0.00091 0.00158 -0.01249 45 4YY -0.00015 0.00006 0.00186 -0.00141 -0.01692 46 4ZZ -0.00006 -0.00004 0.00082 0.00207 -0.01742 47 4XY 0.00010 -0.00051 0.00441 0.00466 0.00128 48 4XZ 0.00002 -0.00022 0.00000 -0.00043 0.00374 49 4YZ 0.00022 0.00087 -0.00763 -0.00811 -0.00184 50 6 H 1S 0.00000 0.00763 -0.02196 -0.02565 -0.06072 51 2S -0.00043 0.00811 -0.02565 -0.03262 -0.01370 52 7 C 1S 0.00025 0.00202 -0.00731 -0.01235 0.01798 53 2S -0.00047 -0.00425 0.01725 0.02531 -0.03364 54 2PX 0.00157 0.00516 -0.00228 -0.00661 0.01867 55 2PY 0.00064 0.00608 -0.01458 -0.03006 0.03759 56 2PZ -0.00025 -0.00550 0.03408 0.07007 -0.06770 57 3S -0.00106 -0.00700 0.03848 0.04647 -0.01034 58 3PX 0.00189 0.00258 -0.00273 -0.00108 0.00025 59 3PY 0.00029 0.00331 -0.00555 -0.01424 0.01004 60 3PZ -0.00034 -0.00233 0.02945 0.04530 -0.01403 61 4XX -0.00002 0.00012 -0.00002 -0.00089 0.00248 62 4YY 0.00011 0.00015 -0.00252 -0.00366 0.00155 63 4ZZ 0.00002 0.00014 0.00058 0.00156 -0.00420 64 4XY 0.00005 -0.00020 -0.00017 0.00008 -0.00156 65 4XZ 0.00006 0.00012 0.00004 -0.00012 0.00213 66 4YZ -0.00005 0.00026 0.00108 0.00044 0.00421 67 8 H 1S 0.00039 0.00182 -0.00982 -0.01846 0.01176 68 2S 0.00097 0.00228 -0.01990 -0.02673 0.01270 69 9 C 1S 0.00007 -0.00013 -0.00066 0.00020 -0.00305 70 2S -0.00011 0.00062 0.00088 -0.00143 0.00636 71 2PX -0.00010 -0.00126 -0.00228 0.00432 -0.00777 72 2PY -0.00049 -0.00002 -0.00122 -0.00128 0.00155 73 2PZ -0.00046 0.00076 0.00113 -0.00463 0.01196 74 3S -0.00074 0.00090 0.00360 -0.00100 0.00750 75 3PX -0.00013 -0.00146 -0.00133 0.00278 -0.00543 76 3PY -0.00068 0.00000 0.00027 0.00077 0.00353 77 3PZ -0.00024 0.00076 0.00003 -0.00365 0.00712 78 4XX -0.00004 -0.00012 -0.00007 -0.00046 0.00035 79 4YY 0.00000 0.00009 -0.00009 -0.00041 0.00060 80 4ZZ 0.00002 -0.00009 0.00074 0.00170 -0.00191 81 4XY -0.00017 -0.00022 0.00095 0.00211 -0.00038 82 4XZ 0.00000 0.00008 -0.00032 -0.00053 0.00061 83 4YZ 0.00012 0.00017 -0.00057 -0.00147 0.00035 84 10 H 1S -0.00002 -0.00066 0.00329 0.00942 -0.00783 85 2S 0.00001 -0.00108 0.00729 0.01689 -0.01119 86 11 H 1S -0.00066 -0.00074 -0.00043 0.00116 0.00180 87 2S -0.00072 -0.00086 0.00039 0.00182 0.00193 88 12 C 1S 0.00102 0.00091 -0.00688 -0.00893 -0.00255 89 2S -0.00218 -0.00193 0.01532 0.02093 0.00450 90 2PX 0.00557 0.00337 -0.02585 -0.04973 -0.00594 91 2PY 0.00178 0.00224 -0.01079 -0.01659 0.00383 92 2PZ -0.00449 -0.00243 0.02148 0.04421 0.00447 93 3S -0.00315 -0.00360 0.03827 0.04554 0.01239 94 3PX 0.00319 0.00271 -0.02539 -0.03707 -0.00426 95 3PY 0.00096 0.00219 -0.01218 -0.01472 0.00323 96 3PZ -0.00235 -0.00141 0.01193 0.02299 0.00227 97 4XX 0.00019 -0.00001 0.00078 0.00153 0.00011 98 4YY 0.00009 0.00004 0.00002 -0.00021 -0.00015 99 4ZZ -0.00016 0.00019 -0.00214 -0.00335 -0.00016 100 4XY -0.00014 -0.00004 0.00057 0.00143 -0.00017 101 4XZ 0.00031 -0.00009 0.00086 0.00014 -0.00032 102 4YZ 0.00016 0.00002 -0.00056 -0.00137 0.00015 103 13 H 1S 0.00071 0.00061 -0.00943 -0.02113 -0.00060 104 2S 0.00032 0.00189 -0.02253 -0.03592 -0.00114 105 14 H 1S 0.00165 0.00019 0.00058 -0.00369 -0.00102 106 2S 0.00261 0.00062 0.00186 -0.00148 -0.00141 107 15 C 1S -0.00019 -0.00006 0.00109 -0.00020 -0.00072 108 2S 0.00028 0.00022 -0.00249 -0.00066 0.00082 109 2PX 0.00026 0.00010 -0.00172 -0.00001 0.00078 110 2PY -0.00022 -0.00022 0.00091 0.00045 -0.00006 111 2PZ 0.00001 0.00046 -0.00615 0.00086 0.00244 112 3S 0.00058 0.00051 -0.00643 -0.00422 0.00366 113 3PX 0.00011 -0.00032 0.00008 0.00029 0.00268 114 3PY -0.00012 0.00010 -0.00237 -0.00363 -0.00043 115 3PZ -0.00011 0.00055 -0.00788 -0.00396 0.00078 116 4XX 0.00000 -0.00003 0.00009 -0.00015 -0.00053 117 4YY -0.00001 -0.00001 -0.00008 -0.00012 -0.00012 118 4ZZ 0.00001 0.00000 0.00009 0.00024 0.00020 119 4XY 0.00000 0.00005 0.00018 -0.00011 -0.00003 120 4XZ -0.00001 -0.00002 0.00010 0.00016 -0.00029 121 4YZ 0.00002 0.00005 0.00030 -0.00036 -0.00003 122 16 C 1S -0.00010 0.00009 -0.00010 -0.00075 -0.00166 123 2S 0.00010 0.00039 -0.00094 -0.00068 0.00180 124 2PX 0.00098 -0.00013 0.00314 -0.00173 0.00484 125 2PY 0.00008 0.00005 0.00186 0.00232 0.00044 126 2PZ 0.00096 -0.00009 0.00130 -0.00221 0.00667 127 3S 0.00082 -0.00123 0.00961 0.01499 0.00493 128 3PX 0.00030 0.00114 -0.00076 -0.00663 0.00487 129 3PY -0.00034 0.00103 -0.00454 -0.00922 0.00262 130 3PZ 0.00073 -0.00091 0.00621 0.00598 0.00710 131 4XX -0.00005 -0.00002 0.00000 0.00009 0.00003 132 4YY 0.00004 0.00007 0.00002 -0.00015 -0.00020 133 4ZZ -0.00006 -0.00007 -0.00006 -0.00026 -0.00108 134 4XY -0.00015 -0.00003 -0.00050 -0.00126 -0.00006 135 4XZ -0.00004 -0.00014 -0.00020 -0.00045 -0.00025 136 4YZ -0.00021 -0.00004 -0.00051 -0.00108 0.00004 137 17 C 1S -0.00040 -0.00017 -0.00038 -0.00041 -0.00108 138 2S 0.00101 0.00015 0.00272 0.00290 0.00162 139 2PX 0.00317 0.00097 0.00741 0.01787 0.00376 140 2PY -0.00036 0.00002 -0.00176 -0.00235 0.00055 141 2PZ 0.00468 0.00106 0.00678 0.01626 0.00436 142 3S 0.00130 0.00222 -0.00433 -0.00757 0.00590 143 3PX 0.00201 -0.00020 0.01344 0.02286 0.00210 144 3PY -0.00109 0.00055 -0.00854 -0.01388 0.00130 145 3PZ 0.00287 0.00174 -0.00301 0.00058 0.00272 146 4XX 0.00002 -0.00005 0.00119 0.00110 0.00004 147 4YY -0.00003 0.00002 -0.00013 -0.00007 -0.00011 148 4ZZ -0.00001 -0.00002 -0.00057 -0.00047 -0.00034 149 4XY -0.00002 -0.00003 -0.00009 -0.00038 0.00023 150 4XZ 0.00009 0.00003 0.00030 0.00057 0.00011 151 4YZ -0.00006 -0.00005 0.00024 -0.00025 0.00014 152 18 H 1S -0.00013 -0.00012 0.00055 -0.00088 -0.00099 153 2S -0.00034 -0.00039 -0.00007 -0.00138 -0.00075 154 19 H 1S 0.00027 0.00024 0.00152 0.00325 -0.00134 155 2S 0.00080 -0.00035 0.00529 0.00971 -0.00290 156 20 H 1S -0.00101 -0.00019 -0.00196 -0.00481 -0.00059 157 2S -0.00160 0.00007 -0.01020 -0.01641 -0.00095 158 21 H 1S 0.00018 0.00016 -0.00145 0.00245 0.00160 159 2S 0.00007 -0.00057 0.00836 0.00939 0.00222 160 22 O 1S 0.00001 0.00002 0.00100 -0.00012 0.00034 161 2S 0.00007 0.00012 -0.00348 -0.00177 0.00025 162 2PX 0.00001 -0.00046 -0.00792 -0.00151 -0.00113 163 2PY 0.00039 -0.00013 0.00322 -0.00434 0.00055 164 2PZ 0.00007 -0.00004 -0.01464 0.00108 -0.00240 165 3S -0.00072 -0.00075 0.00281 0.00882 -0.00485 166 3PX -0.00043 -0.00077 -0.00388 0.00124 -0.00171 167 3PY 0.00019 -0.00010 0.00348 -0.00082 -0.00120 168 3PZ -0.00029 -0.00005 -0.01203 -0.00265 -0.00279 169 4XX 0.00015 0.00005 -0.00013 0.00015 0.00056 170 4YY 0.00002 0.00006 -0.00035 -0.00091 0.00027 171 4ZZ -0.00011 -0.00002 -0.00020 -0.00062 0.00046 172 4XY 0.00002 -0.00005 -0.00006 0.00020 -0.00007 173 4XZ 0.00006 -0.00001 0.00037 0.00043 0.00002 174 4YZ 0.00004 0.00002 -0.00071 0.00005 -0.00015 175 23 O 1S 0.00006 -0.00017 -0.00029 -0.00071 -0.00040 176 2S -0.00002 0.00023 0.00087 0.00249 0.00128 177 2PX -0.00016 0.00106 0.00076 -0.00151 0.00145 178 2PY -0.00004 0.00002 0.00021 -0.00289 -0.00064 179 2PZ -0.00029 0.00063 0.00065 -0.00918 -0.00076 180 3S -0.00055 0.00136 -0.00106 -0.00194 -0.00103 181 3PX -0.00023 0.00104 -0.00077 -0.00369 0.00039 182 3PY 0.00013 -0.00028 0.00022 -0.00168 0.00000 183 3PZ -0.00033 0.00033 0.00131 -0.00507 -0.00082 184 4XX 0.00004 -0.00002 -0.00002 -0.00014 0.00012 185 4YY 0.00005 -0.00002 0.00003 0.00026 -0.00014 186 4ZZ 0.00003 -0.00005 -0.00007 0.00029 -0.00027 187 4XY 0.00000 -0.00006 0.00013 0.00024 -0.00006 188 4XZ 0.00000 -0.00004 -0.00003 -0.00029 -0.00015 189 4YZ -0.00003 -0.00002 -0.00011 0.00011 -0.00001 36 37 38 39 40 36 2S 0.32502 37 2PX 0.00181 0.36340 38 2PY -0.00024 0.00152 0.41334 39 2PZ -0.00659 -0.02986 0.00095 0.39763 40 3S 0.24438 -0.00227 -0.01210 0.04595 0.24262 41 3PX -0.00817 0.22328 0.00819 0.04473 0.00217 42 3PY 0.01286 0.02256 0.13591 -0.00026 -0.00678 43 3PZ 0.02650 0.04744 0.01026 0.12398 0.02020 44 4XX -0.01250 0.00082 0.00324 0.00346 -0.00820 45 4YY -0.00306 0.00075 -0.01254 0.00403 -0.00263 46 4ZZ -0.00227 -0.00578 0.01285 -0.00211 -0.00056 47 4XY -0.00234 0.00055 -0.00143 -0.00882 -0.00482 48 4XZ -0.00798 -0.00169 -0.00794 -0.00536 -0.00661 49 4YZ 0.00294 -0.00999 0.00055 0.01344 0.00580 50 6 H 1S 0.11399 -0.11467 0.13278 0.19840 0.11578 51 2S 0.02633 -0.10652 0.11779 0.18448 0.05406 52 7 C 1S -0.03645 -0.01665 -0.03640 0.07116 0.01277 53 2S 0.06376 0.03505 0.07684 -0.14283 0.01321 54 2PX -0.04190 0.13626 -0.02538 0.13701 -0.01367 55 2PY -0.07472 -0.00579 -0.04823 0.14641 -0.08601 56 2PZ 0.14078 0.17346 0.15368 -0.16937 0.06539 57 3S 0.03864 0.01036 0.05252 -0.16316 -0.02934 58 3PX -0.00332 0.10266 -0.00915 0.06065 -0.00061 59 3PY -0.02694 0.01647 -0.00378 0.06381 -0.01338 60 3PZ 0.03783 0.09179 0.06934 -0.04826 0.00583 61 4XX -0.00537 -0.00891 -0.00235 0.00596 -0.00138 62 4YY -0.00326 -0.00029 -0.01207 0.00177 -0.00533 63 4ZZ 0.00722 0.00639 0.00851 0.00443 0.00809 64 4XY 0.00308 -0.00407 -0.00039 -0.00526 0.00240 65 4XZ -0.00392 0.01036 -0.00293 0.00377 -0.00251 66 4YZ -0.00841 -0.00519 0.00337 0.00905 -0.00507 67 8 H 1S -0.02412 -0.00318 -0.03566 0.02587 -0.05311 68 2S -0.02431 0.00516 -0.07156 0.04316 -0.04920 69 9 C 1S 0.00575 0.00984 0.00204 -0.00884 0.00498 70 2S -0.01554 -0.02420 -0.00661 0.02326 -0.00999 71 2PX 0.02085 -0.00550 0.00339 -0.04205 -0.01023 72 2PY -0.00401 -0.00748 0.00339 0.00450 0.01175 73 2PZ -0.03063 -0.02622 -0.01197 0.03203 -0.03447 74 3S -0.01401 -0.07519 0.00796 0.02502 0.01484 75 3PX 0.01340 -0.00468 -0.01098 -0.04154 -0.00859 76 3PY -0.00822 -0.02124 0.00359 0.01210 -0.00718 77 3PZ -0.01495 -0.00469 -0.00310 0.02263 -0.00785 78 4XX -0.00105 -0.00701 -0.00037 -0.00253 -0.00105 79 4YY -0.00149 -0.00107 -0.00165 0.00324 -0.00246 80 4ZZ 0.00375 0.00889 0.00371 -0.00403 0.00364 81 4XY 0.00100 -0.00092 0.00163 -0.00299 -0.00146 82 4XZ -0.00129 -0.00322 -0.00165 0.00343 -0.00118 83 4YZ -0.00111 0.00104 -0.00042 0.00226 -0.00088 84 10 H 1S 0.01867 0.02627 0.01468 -0.01847 0.02424 85 2S 0.02695 0.07036 0.02198 -0.02826 0.02857 86 11 H 1S -0.00304 -0.03514 -0.00229 -0.01180 -0.01728 87 2S -0.00332 -0.02806 0.00224 -0.00877 -0.01791 88 12 C 1S 0.00488 0.00701 -0.00338 -0.00234 0.01248 89 2S -0.00822 -0.01812 0.00651 0.00174 -0.02236 90 2PX 0.00885 0.02339 -0.01768 0.00415 0.06964 91 2PY -0.00886 0.00961 -0.01110 0.02805 -0.01786 92 2PZ -0.00850 -0.02133 0.01545 -0.00446 -0.03532 93 3S -0.02380 -0.03194 0.02459 0.01169 -0.05642 94 3PX 0.00666 0.00827 -0.02101 0.00361 0.03816 95 3PY -0.00794 0.02328 -0.00675 0.02893 -0.01494 96 3PZ -0.00421 -0.00671 0.00989 -0.00122 -0.01627 97 4XX -0.00014 0.00125 0.00142 0.00014 -0.00087 98 4YY 0.00032 -0.00210 -0.00189 -0.00001 0.00088 99 4ZZ 0.00008 0.00036 0.00085 -0.00041 0.00216 100 4XY 0.00068 -0.00066 -0.00031 -0.00102 -0.00154 101 4XZ 0.00060 0.00105 -0.00122 0.00071 0.00247 102 4YZ -0.00067 -0.00010 -0.00100 0.00102 -0.00070 103 13 H 1S 0.00042 -0.00059 -0.00279 -0.00086 0.01454 104 2S 0.00020 0.00570 -0.00475 0.00528 0.02243 105 14 H 1S 0.00114 0.00865 0.00113 0.00058 0.02435 106 2S 0.00203 0.03325 0.00638 0.01035 0.02282 107 15 C 1S 0.00109 -0.00528 -0.00079 -0.00101 0.00277 108 2S -0.00268 0.01525 0.00269 0.00301 0.00069 109 2PX -0.00178 0.00746 0.00258 -0.00085 0.00110 110 2PY 0.00006 -0.00211 0.00006 -0.00269 0.00607 111 2PZ -0.00481 0.01833 -0.00051 0.00021 -0.01425 112 3S -0.00335 0.02863 -0.00113 0.00505 0.00049 113 3PX -0.00128 -0.01958 -0.00338 -0.00694 0.00187 114 3PY 0.00053 -0.00582 -0.00006 0.00039 0.00593 115 3PZ -0.00293 0.02265 -0.00256 0.00026 0.00158 116 4XX 0.00014 -0.00227 -0.00049 -0.00053 0.00201 117 4YY 0.00013 -0.00077 -0.00021 -0.00049 0.00062 118 4ZZ 0.00017 0.00155 0.00044 0.00020 -0.00253 119 4XY -0.00031 0.00151 0.00008 0.00085 0.00127 120 4XZ 0.00019 -0.00151 -0.00022 -0.00060 0.00016 121 4YZ -0.00053 0.00179 -0.00002 0.00096 0.00150 122 16 C 1S 0.00116 -0.00416 -0.00083 -0.00393 0.00369 123 2S -0.00602 0.01242 -0.00014 0.01721 -0.00315 124 2PX -0.01380 0.01314 0.00386 0.02142 0.01191 125 2PY -0.00088 0.00841 0.00409 0.00208 0.01001 126 2PZ -0.02032 -0.00036 -0.00084 0.02029 -0.00187 127 3S 0.00654 0.02667 0.01262 -0.00772 0.00823 128 3PX -0.01780 0.01829 0.00411 0.04005 0.00965 129 3PY -0.01393 -0.00436 -0.00272 0.02384 -0.00629 130 3PZ -0.00705 0.01505 0.00148 0.00366 0.00079 131 4XX -0.00027 -0.00261 -0.00023 0.00025 -0.00236 132 4YY -0.00036 0.00225 -0.00039 0.00211 -0.00038 133 4ZZ 0.00087 -0.00294 0.00001 -0.00330 0.00304 134 4XY -0.00018 -0.00513 -0.00105 -0.00184 0.00173 135 4XZ 0.00052 -0.00626 -0.00017 -0.00395 -0.00070 136 4YZ -0.00038 -0.00560 -0.00101 -0.00269 0.00044 137 17 C 1S 0.00300 -0.01071 -0.00246 -0.00776 -0.00067 138 2S -0.00286 0.02643 0.00472 0.01445 -0.00074 139 2PX -0.00775 0.07707 0.01631 0.04684 -0.02260 140 2PY -0.00090 -0.00724 -0.00548 0.00143 -0.01518 141 2PZ -0.00757 0.08487 0.01600 0.04884 -0.02334 142 3S -0.02382 0.03582 0.00769 0.05508 -0.02228 143 3PX -0.00064 0.07320 0.02078 0.03159 -0.01467 144 3PY -0.00889 -0.03410 -0.00980 0.00179 -0.00899 145 3PZ -0.00976 0.05445 0.00599 0.04592 -0.01217 146 4XX 0.00004 0.00224 0.00072 0.00086 -0.00077 147 4YY 0.00013 0.00039 -0.00063 0.00070 0.00033 148 4ZZ 0.00064 -0.00370 -0.00032 -0.00267 0.00090 149 4XY -0.00065 0.00020 0.00009 0.00080 0.00060 150 4XZ 0.00006 -0.00009 0.00045 -0.00056 -0.00226 151 4YZ -0.00084 -0.00035 -0.00013 0.00087 0.00037 152 18 H 1S 0.00045 -0.00893 -0.00193 -0.00135 0.00665 153 2S 0.00025 -0.03013 -0.00612 -0.01031 0.01057 154 19 H 1S 0.00450 0.02321 0.00431 0.00549 0.00828 155 2S 0.01156 0.03416 0.00320 -0.00535 0.00977 156 20 H 1S -0.00037 -0.01573 -0.00209 -0.00770 0.01334 157 2S -0.00234 -0.04507 -0.01332 -0.01190 0.01742 158 21 H 1S -0.00230 0.01192 0.00234 0.00200 -0.01363 159 2S -0.00036 -0.02025 0.00634 0.00004 -0.02224 160 22 O 1S -0.00021 -0.00091 -0.00027 -0.00033 -0.00424 161 2S -0.00066 0.00069 -0.00111 0.00168 0.01273 162 2PX 0.00233 -0.02198 0.00000 -0.01267 0.00871 163 2PY -0.00150 0.00691 0.00366 0.00151 0.00449 164 2PZ 0.00417 -0.03228 -0.00287 -0.01573 -0.00470 165 3S 0.00595 0.01291 0.00738 -0.00362 0.01455 166 3PX 0.00401 -0.02122 0.00010 -0.01617 0.00549 167 3PY 0.00028 0.01451 0.00542 0.00369 0.00486 168 3PZ 0.00377 -0.03612 -0.00411 -0.01664 0.00076 169 4XX -0.00029 0.00166 -0.00010 0.00124 -0.00024 170 4YY -0.00029 0.00077 -0.00043 0.00086 0.00045 171 4ZZ -0.00017 -0.00328 -0.00101 -0.00151 -0.00025 172 4XY 0.00010 -0.00054 0.00006 -0.00052 -0.00012 173 4XZ 0.00004 -0.00066 -0.00003 -0.00027 -0.00068 174 4YZ -0.00002 -0.00029 -0.00002 -0.00001 -0.00011 175 23 O 1S 0.00200 -0.00489 0.00056 -0.00287 0.00489 176 2S -0.00313 0.01313 -0.00158 0.00446 -0.01364 177 2PX -0.01408 0.02667 -0.00201 0.01632 0.02695 178 2PY -0.00136 -0.00380 -0.00520 -0.00397 -0.00629 179 2PZ -0.01553 0.01282 -0.00611 0.00089 0.05888 180 3S -0.01030 0.02307 -0.00010 0.02535 -0.01446 181 3PX -0.01019 0.01760 -0.00162 0.01471 0.02287 182 3PY 0.00125 -0.01021 -0.00464 -0.01007 -0.00361 183 3PZ -0.00899 0.00595 -0.00456 -0.00417 0.03956 184 4XX -0.00036 -0.00019 -0.00038 0.00001 0.00096 185 4YY 0.00039 0.00186 0.00006 0.00012 0.00037 186 4ZZ 0.00128 -0.00068 0.00004 -0.00170 -0.00041 187 4XY 0.00070 -0.00058 0.00022 -0.00102 -0.00093 188 4XZ 0.00023 -0.00269 -0.00004 -0.00095 0.00099 189 4YZ 0.00071 -0.00168 0.00013 -0.00027 -0.00221 41 42 43 44 45 41 3PX 0.15162 42 3PY 0.01691 0.05597 43 3PZ 0.04904 0.01028 0.06052 44 4XX 0.00108 0.00054 0.00025 0.00073 45 4YY 0.00106 -0.00293 0.00081 0.00010 0.00109 46 4ZZ -0.00318 0.00274 -0.00107 0.00023 -0.00051 47 4XY -0.00137 0.00037 -0.00252 0.00014 0.00010 48 4XZ -0.00143 -0.00264 -0.00247 0.00008 0.00031 49 4YZ -0.00390 -0.00027 0.00193 0.00002 -0.00004 50 6 H 1S -0.04012 0.03896 0.05656 -0.00180 -0.00369 51 2S -0.03440 0.02732 0.04067 0.00104 -0.00320 52 7 C 1S 0.00591 -0.00757 0.00345 0.00163 0.00121 53 2S -0.00208 0.01633 -0.02951 -0.00326 -0.00324 54 2PX 0.09326 -0.00713 0.04965 0.00643 0.00101 55 2PY 0.01787 0.00801 0.04735 0.00212 0.01298 56 2PZ 0.07453 0.08462 -0.01065 -0.00394 -0.00340 57 3S -0.01835 0.00736 -0.02740 -0.00337 -0.00262 58 3PX 0.06813 0.00811 0.03051 0.00278 0.00162 59 3PY 0.01905 0.00367 0.01547 0.00138 0.00408 60 3PZ 0.04184 0.04058 0.00379 0.00018 -0.00087 61 4XX -0.00479 -0.00224 -0.00014 0.00028 -0.00018 62 4YY -0.00010 -0.00298 0.00079 -0.00007 0.00092 63 4ZZ 0.00510 0.00382 0.00264 -0.00011 -0.00041 64 4XY -0.00298 0.00025 -0.00203 -0.00022 -0.00008 65 4XZ 0.00777 -0.00015 0.00296 0.00008 0.00025 66 4YZ -0.00133 -0.00007 0.00156 0.00039 -0.00012 67 8 H 1S 0.00106 -0.00118 0.01394 -0.00060 0.00793 68 2S 0.00730 -0.00799 0.01956 -0.00026 0.00859 69 9 C 1S 0.00819 0.00493 -0.00282 -0.00098 0.00075 70 2S -0.01797 -0.00984 0.00389 0.00167 -0.00154 71 2PX -0.01466 0.01903 0.00188 -0.00169 0.00304 72 2PY -0.00637 0.00542 -0.00909 0.00109 -0.00117 73 2PZ -0.02451 -0.03375 0.01131 0.00327 -0.00264 74 3S -0.05350 -0.01985 -0.01203 0.00211 -0.00428 75 3PX -0.01247 0.00465 -0.00425 -0.00127 0.00170 76 3PY -0.01460 0.00667 -0.00407 0.00098 0.00023 77 3PZ -0.00631 -0.01510 0.00469 0.00182 -0.00134 78 4XX -0.00469 -0.00163 -0.00118 -0.00005 -0.00020 79 4YY -0.00025 -0.00015 0.00103 0.00005 0.00035 80 4ZZ 0.00503 0.00307 -0.00062 -0.00008 -0.00006 81 4XY -0.00170 0.00118 -0.00004 -0.00004 -0.00010 82 4XZ -0.00144 0.00020 0.00109 0.00001 0.00022 83 4YZ 0.00046 -0.00139 0.00100 0.00012 0.00005 84 10 H 1S 0.01830 0.02400 -0.00800 -0.00105 0.00028 85 2S 0.04465 0.03128 -0.00484 -0.00112 0.00047 86 11 H 1S -0.03146 -0.00172 0.00129 0.00027 -0.00011 87 2S -0.02118 0.00007 0.00603 -0.00046 -0.00014 88 12 C 1S 0.00588 -0.00317 -0.00123 -0.00038 -0.00018 89 2S -0.01418 0.00523 0.00108 0.00064 0.00035 90 2PX 0.03361 -0.01420 -0.01597 -0.00049 0.00026 91 2PY 0.01177 -0.00792 0.01683 -0.00010 0.00182 92 2PZ -0.01573 0.02163 -0.00136 0.00080 -0.00075 93 3S -0.02649 0.02061 0.00192 0.00192 0.00215 94 3PX 0.01490 -0.01106 -0.00911 -0.00037 0.00049 95 3PY 0.02085 0.00081 0.01718 -0.00003 0.00219 96 3PZ -0.00658 0.01149 -0.00086 0.00042 -0.00025 97 4XX 0.00170 0.00214 0.00058 0.00006 0.00001 98 4YY -0.00174 -0.00177 -0.00001 0.00000 -0.00009 99 4ZZ -0.00007 -0.00069 -0.00135 -0.00008 0.00003 100 4XY -0.00141 0.00023 0.00084 -0.00004 0.00007 101 4XZ 0.00137 -0.00079 0.00025 0.00001 -0.00005 102 4YZ -0.00015 -0.00128 0.00051 0.00007 -0.00002 103 13 H 1S -0.00265 -0.01179 -0.00440 -0.00018 0.00010 104 2S 0.00203 -0.01606 -0.00483 -0.00044 -0.00012 105 14 H 1S 0.01615 0.00459 -0.00855 0.00034 -0.00027 106 2S 0.03611 0.00886 0.00295 0.00026 -0.00052 107 15 C 1S -0.00433 0.00069 -0.00205 -0.00038 -0.00006 108 2S 0.01184 0.00023 0.00371 0.00033 -0.00015 109 2PX 0.00796 0.00118 0.00208 0.00051 -0.00003 110 2PY 0.00036 -0.00191 -0.00276 0.00012 0.00019 111 2PZ 0.01195 -0.00311 0.00436 0.00119 -0.00013 112 3S 0.02299 0.00015 0.00798 0.00015 -0.00003 113 3PX -0.01384 -0.00185 -0.00745 0.00028 -0.00006 114 3PY -0.00267 -0.00149 -0.00332 -0.00009 -0.00013 115 3PZ 0.01127 -0.00231 -0.00137 0.00068 -0.00010 116 4XX -0.00222 -0.00029 -0.00179 0.00003 -0.00003 117 4YY -0.00089 -0.00002 -0.00067 -0.00006 -0.00001 118 4ZZ 0.00198 0.00022 0.00197 0.00000 0.00005 119 4XY 0.00106 -0.00020 0.00001 0.00009 0.00001 120 4XZ -0.00128 -0.00017 -0.00073 -0.00001 -0.00002 121 4YZ 0.00111 -0.00004 -0.00054 0.00006 -0.00003 122 16 C 1S -0.00602 -0.00447 -0.00517 -0.00066 -0.00014 123 2S 0.01417 0.00325 0.01226 0.00061 -0.00023 124 2PX 0.02800 -0.00274 0.01202 -0.00165 -0.00236 125 2PY 0.01608 0.00837 0.00314 0.00002 -0.00062 126 2PZ 0.01597 -0.01338 0.01787 -0.00129 -0.00246 127 3S 0.02426 0.00304 0.01345 -0.00039 -0.00240 128 3PX 0.02838 -0.00390 0.01603 -0.00034 -0.00145 129 3PY 0.00538 -0.00100 0.00733 0.00002 0.00041 130 3PZ 0.01969 -0.00404 0.01213 -0.00117 -0.00168 131 4XX -0.00087 -0.00058 0.00141 -0.00008 -0.00002 132 4YY 0.00145 0.00027 0.00071 0.00003 0.00011 133 4ZZ -0.00289 -0.00024 -0.00319 0.00001 -0.00006 134 4XY -0.00372 -0.00115 -0.00274 -0.00002 0.00005 135 4XZ -0.00417 -0.00096 -0.00185 -0.00020 -0.00009 136 4YZ -0.00507 -0.00192 -0.00278 -0.00003 -0.00001 137 17 C 1S -0.00773 0.00063 -0.00504 -0.00006 -0.00009 138 2S 0.01822 0.00174 0.00987 0.00021 0.00011 139 2PX 0.06758 0.02085 0.04931 -0.00010 -0.00019 140 2PY -0.01243 -0.00247 -0.00029 0.00040 0.00065 141 2PZ 0.07818 0.02592 0.04851 0.00031 -0.00022 142 3S 0.03456 0.00907 0.02589 0.00075 0.00167 143 3PX 0.05819 0.01997 0.03717 -0.00007 -0.00038 144 3PY -0.02674 -0.00698 -0.01056 0.00014 0.00091 145 3PZ 0.05311 0.01333 0.03474 0.00036 0.00019 146 4XX 0.00221 0.00093 0.00121 0.00002 0.00001 147 4YY 0.00014 -0.00067 0.00057 0.00000 -0.00002 148 4ZZ -0.00317 -0.00010 -0.00225 -0.00002 0.00001 149 4XY 0.00114 -0.00032 0.00014 -0.00009 -0.00010 150 4XZ 0.00002 0.00093 0.00079 0.00003 0.00008 151 4YZ 0.00042 -0.00087 0.00062 -0.00009 -0.00011 152 18 H 1S -0.00961 -0.00133 -0.00674 -0.00012 -0.00009 153 2S -0.02845 -0.00406 -0.01852 0.00017 -0.00015 154 19 H 1S 0.01881 0.01310 0.00261 0.00069 0.00042 155 2S 0.02116 0.01616 -0.00041 0.00070 0.00074 156 20 H 1S -0.01326 -0.00866 -0.00929 -0.00039 -0.00036 157 2S -0.03322 -0.01743 -0.01865 -0.00061 -0.00045 158 21 H 1S 0.01160 -0.00062 0.00849 0.00064 -0.00002 159 2S -0.00689 0.00108 0.00881 0.00021 0.00001 160 22 O 1S -0.00108 0.00031 0.00230 0.00013 0.00004 161 2S 0.00207 -0.00219 -0.00609 -0.00050 -0.00016 162 2PX -0.01950 -0.00155 -0.01632 0.00013 -0.00062 163 2PY 0.00551 0.00350 -0.00194 0.00004 -0.00048 164 2PZ -0.03477 0.00099 -0.01229 -0.00022 -0.00039 165 3S 0.00491 0.00039 -0.00581 -0.00068 -0.00061 166 3PX -0.02064 -0.00184 -0.01441 -0.00007 -0.00052 167 3PY 0.01014 0.00349 0.00114 0.00005 -0.00050 168 3PZ -0.03510 -0.00227 -0.01582 -0.00019 -0.00024 169 4XX 0.00165 0.00050 0.00096 -0.00001 0.00000 170 4YY 0.00083 -0.00010 0.00028 0.00000 0.00000 171 4ZZ -0.00234 -0.00086 -0.00118 -0.00001 0.00003 172 4XY -0.00066 0.00007 -0.00049 0.00002 -0.00002 173 4XZ -0.00037 0.00041 0.00014 0.00001 0.00002 174 4YZ -0.00029 0.00014 0.00003 -0.00001 -0.00004 175 23 O 1S -0.00064 0.00020 -0.00270 -0.00013 0.00023 176 2S 0.00344 0.00080 0.00771 0.00054 -0.00026 177 2PX 0.01020 -0.00305 -0.01111 0.00269 -0.00052 178 2PY -0.01011 -0.00193 -0.00943 -0.00040 -0.00072 179 2PZ -0.00543 -0.01075 -0.04173 0.00202 -0.00105 180 3S 0.00855 0.00021 0.00973 0.00095 -0.00009 181 3PX 0.00577 -0.00220 -0.01067 0.00203 -0.00013 182 3PY -0.01271 -0.00190 -0.00950 -0.00038 -0.00055 183 3PZ -0.00879 -0.00651 -0.03165 0.00158 -0.00049 184 4XX 0.00025 -0.00032 -0.00011 -0.00003 -0.00010 185 4YY 0.00165 0.00017 0.00097 0.00001 0.00006 186 4ZZ -0.00065 0.00041 -0.00026 -0.00001 0.00004 187 4XY -0.00017 0.00034 0.00028 -0.00013 0.00002 188 4XZ -0.00182 -0.00047 -0.00109 -0.00007 -0.00004 189 4YZ -0.00089 0.00028 0.00113 -0.00008 0.00008 46 47 48 49 50 46 4ZZ 0.00107 47 4XY -0.00022 0.00080 48 4XZ -0.00016 0.00004 0.00070 49 4YZ 0.00009 -0.00037 -0.00036 0.00133 50 6 H 1S 0.00495 -0.00646 -0.00807 0.01184 0.21712 51 2S 0.00544 -0.00613 -0.00591 0.01139 0.17545 52 7 C 1S -0.00344 -0.00174 0.00189 0.00475 0.01297 53 2S 0.00626 0.00344 -0.00380 -0.00878 -0.02822 54 2PX -0.00537 0.00468 -0.00862 0.00518 0.01429 55 2PY -0.00852 0.00069 0.00418 -0.00229 0.00410 56 2PZ -0.00384 0.00554 -0.00361 -0.00841 -0.04329 57 3S 0.00717 0.00320 -0.00087 -0.01073 -0.05144 58 3PX -0.00463 0.00401 -0.00450 0.00186 -0.00239 59 3PY -0.00326 0.00028 0.00020 -0.00055 0.00751 60 3PZ -0.00351 0.00417 -0.00251 -0.00324 -0.02122 61 4XX 0.00016 -0.00023 0.00015 0.00055 0.00322 62 4YY -0.00064 0.00014 0.00047 -0.00035 -0.00541 63 4ZZ 0.00009 -0.00024 -0.00039 0.00029 0.00600 64 4XY 0.00007 0.00000 0.00021 0.00002 -0.00051 65 4XZ -0.00026 -0.00021 0.00031 -0.00030 -0.00386 66 4YZ 0.00036 -0.00020 -0.00003 0.00041 0.00430 67 8 H 1S -0.00349 0.00137 0.00270 -0.00524 -0.02240 68 2S -0.00615 0.00141 0.00334 -0.00307 -0.02783 69 9 C 1S -0.00098 -0.00015 0.00102 -0.00091 -0.00688 70 2S 0.00151 0.00019 -0.00218 0.00193 0.01532 71 2PX -0.00433 -0.00107 0.00557 -0.00337 -0.02585 72 2PY 0.00113 0.00139 -0.00178 0.00224 0.01079 73 2PZ 0.00325 0.00069 -0.00449 0.00243 0.02148 74 3S 0.00294 -0.00065 -0.00315 0.00360 0.03827 75 3PX -0.00205 -0.00010 0.00319 -0.00271 -0.02539 76 3PY -0.00019 0.00123 -0.00096 0.00219 0.01218 77 3PZ 0.00089 0.00027 -0.00235 0.00141 0.01193 78 4XX 0.00045 -0.00022 0.00019 0.00001 0.00078 79 4YY -0.00027 0.00008 0.00009 -0.00004 0.00002 80 4ZZ -0.00024 0.00024 -0.00016 -0.00019 -0.00214 81 4XY -0.00004 -0.00007 0.00014 -0.00004 -0.00057 82 4XZ -0.00019 -0.00017 0.00031 0.00009 0.00086 83 4YZ 0.00001 0.00005 -0.00016 0.00002 0.00056 84 10 H 1S -0.00148 0.00073 0.00071 -0.00061 -0.00943 85 2S -0.00273 0.00153 0.00032 -0.00189 -0.02253 86 11 H 1S 0.00012 -0.00102 0.00165 -0.00018 0.00058 87 2S 0.00121 -0.00241 0.00261 -0.00062 0.00186 88 12 C 1S 0.00013 -0.00024 0.00007 0.00013 -0.00066 89 2S -0.00028 0.00063 -0.00011 -0.00062 0.00088 90 2PX -0.00024 0.00068 -0.00010 0.00126 -0.00228 91 2PY -0.00127 -0.00109 0.00049 -0.00002 0.00122 92 2PZ 0.00006 0.00085 -0.00046 -0.00076 0.00113 93 3S -0.00218 0.00313 -0.00074 -0.00090 0.00360 94 3PX -0.00051 0.00052 -0.00013 0.00146 -0.00133 95 3PY -0.00157 -0.00088 0.00068 0.00000 -0.00027 96 3PZ -0.00027 0.00014 -0.00023 -0.00076 0.00003 97 4XX -0.00004 0.00036 -0.00004 0.00012 -0.00007 98 4YY 0.00002 -0.00003 0.00000 -0.00009 -0.00009 99 4ZZ 0.00008 -0.00036 0.00002 0.00009 0.00074 100 4XY -0.00015 -0.00005 0.00017 -0.00022 -0.00095 101 4XZ 0.00000 0.00013 0.00000 -0.00008 -0.00032 102 4YZ 0.00008 0.00005 -0.00012 0.00017 0.00056 103 13 H 1S 0.00058 -0.00104 -0.00002 0.00066 0.00329 104 2S 0.00103 -0.00296 0.00001 0.00108 0.00729 105 14 H 1S 0.00003 0.00188 -0.00066 0.00074 -0.00043 106 2S 0.00047 0.00176 -0.00072 0.00086 0.00039 107 15 C 1S -0.00010 0.00008 -0.00019 0.00006 0.00109 108 2S 0.00010 -0.00037 0.00028 -0.00022 -0.00249 109 2PX 0.00044 -0.00010 0.00026 -0.00010 -0.00172 110 2PY 0.00025 -0.00010 0.00022 -0.00022 -0.00091 111 2PZ -0.00055 -0.00020 0.00001 -0.00046 -0.00615 112 3S 0.00026 -0.00081 0.00058 -0.00051 -0.00643 113 3PX -0.00010 0.00066 0.00011 0.00032 0.00008 114 3PY 0.00031 -0.00045 0.00012 0.00010 0.00237 115 3PZ -0.00121 -0.00029 -0.00011 -0.00055 -0.00788 116 4XX -0.00015 0.00008 0.00000 0.00003 0.00009 117 4YY -0.00005 0.00001 -0.00001 0.00001 -0.00008 118 4ZZ 0.00020 -0.00005 0.00001 0.00000 0.00009 119 4XY -0.00010 0.00011 0.00000 0.00005 -0.00018 120 4XZ -0.00004 0.00004 -0.00001 0.00002 0.00010 121 4YZ -0.00014 0.00012 -0.00002 0.00005 -0.00030 122 16 C 1S -0.00095 0.00079 -0.00040 0.00017 -0.00038 123 2S 0.00085 -0.00130 0.00101 -0.00015 0.00272 124 2PX 0.00518 -0.00519 0.00317 -0.00097 0.00741 125 2PY 0.00172 -0.00095 0.00036 0.00002 0.00176 126 2PZ 0.00541 -0.00557 0.00468 -0.00106 0.00678 127 3S 0.00309 -0.00198 0.00130 -0.00222 -0.00433 128 3PX 0.00328 -0.00442 0.00201 0.00020 0.01344 129 3PY 0.00110 -0.00221 0.00109 0.00055 0.00854 130 3PZ 0.00336 -0.00330 0.00287 -0.00174 -0.00301 131 4XX 0.00039 -0.00020 0.00002 0.00005 0.00119 132 4YY -0.00018 0.00003 -0.00003 -0.00002 -0.00013 133 4ZZ -0.00014 0.00015 -0.00001 0.00002 -0.00057 134 4XY 0.00003 -0.00004 0.00002 -0.00003 0.00009 135 4XZ 0.00035 -0.00013 0.00009 -0.00003 0.00030 136 4YZ -0.00005 -0.00006 0.00006 -0.00005 -0.00024 137 17 C 1S 0.00010 0.00001 -0.00010 -0.00009 -0.00010 138 2S -0.00029 -0.00018 0.00010 -0.00039 -0.00094 139 2PX 0.00115 -0.00039 0.00098 0.00013 0.00314 140 2PY -0.00164 0.00093 -0.00008 0.00005 -0.00186 141 2PZ 0.00114 0.00042 0.00096 0.00009 0.00130 142 3S -0.00072 -0.00095 0.00082 0.00124 0.00961 143 3PX 0.00053 -0.00035 0.00030 -0.00114 -0.00076 144 3PY -0.00069 -0.00045 0.00034 0.00103 0.00454 145 3PZ 0.00076 -0.00053 0.00073 0.00091 0.00621 146 4XX 0.00007 0.00013 -0.00005 0.00002 0.00000 147 4YY 0.00000 -0.00010 0.00004 -0.00007 0.00002 148 4ZZ -0.00008 0.00011 -0.00006 0.00007 -0.00006 149 4XY 0.00027 -0.00032 0.00015 -0.00003 0.00050 150 4XZ -0.00007 0.00032 -0.00004 0.00014 -0.00020 151 4YZ 0.00029 -0.00035 0.00021 -0.00004 0.00051 152 18 H 1S -0.00067 0.00028 -0.00013 0.00012 0.00055 153 2S -0.00148 0.00111 -0.00034 0.00039 -0.00007 154 19 H 1S -0.00093 0.00115 -0.00101 0.00019 -0.00196 155 2S -0.00247 0.00310 -0.00160 -0.00007 -0.01020 156 20 H 1S 0.00072 -0.00146 0.00027 -0.00024 0.00152 157 2S 0.00125 -0.00248 0.00080 0.00035 0.00529 158 21 H 1S 0.00050 -0.00026 0.00018 -0.00016 -0.00145 159 2S 0.00171 0.00035 0.00007 0.00057 0.00836 160 22 O 1S -0.00003 0.00032 0.00006 0.00017 -0.00029 161 2S 0.00009 -0.00082 -0.00002 -0.00023 0.00087 162 2PX -0.00003 -0.00151 -0.00016 -0.00106 0.00076 163 2PY 0.00048 -0.00011 0.00004 0.00002 -0.00021 164 2PZ -0.00145 -0.00079 -0.00029 -0.00063 0.00065 165 3S -0.00024 -0.00105 -0.00055 -0.00136 -0.00106 166 3PX -0.00007 -0.00101 -0.00023 -0.00104 -0.00077 167 3PY 0.00032 -0.00031 -0.00013 -0.00028 -0.00022 168 3PZ -0.00109 -0.00054 -0.00033 -0.00033 0.00131 169 4XX 0.00000 0.00000 0.00004 0.00002 -0.00002 170 4YY 0.00004 -0.00007 0.00005 0.00002 0.00003 171 4ZZ 0.00004 -0.00001 0.00003 0.00005 -0.00007 172 4XY -0.00003 -0.00002 0.00000 -0.00006 -0.00013 173 4XZ -0.00002 0.00011 0.00000 0.00004 -0.00003 174 4YZ 0.00000 -0.00010 0.00003 -0.00002 0.00011 175 23 O 1S 0.00055 -0.00003 0.00001 -0.00002 0.00100 176 2S -0.00102 0.00016 0.00007 -0.00012 -0.00348 177 2PX -0.00373 0.00198 0.00001 0.00046 -0.00792 178 2PY -0.00118 0.00006 -0.00039 -0.00013 -0.00322 179 2PZ -0.00490 0.00230 0.00007 0.00004 -0.01464 180 3S -0.00206 -0.00026 -0.00072 0.00075 0.00281 181 3PX -0.00316 0.00175 -0.00043 0.00077 -0.00388 182 3PY -0.00072 0.00042 -0.00019 -0.00010 -0.00348 183 3PZ -0.00412 0.00240 -0.00029 0.00005 -0.01203 184 4XX 0.00012 -0.00014 0.00015 -0.00005 -0.00013 185 4YY 0.00005 0.00002 0.00002 -0.00006 -0.00035 186 4ZZ -0.00003 0.00017 -0.00011 0.00002 -0.00020 187 4XY 0.00013 -0.00006 -0.00002 -0.00005 0.00006 188 4XZ 0.00007 -0.00003 0.00006 0.00001 0.00037 189 4YZ 0.00014 -0.00004 -0.00004 0.00002 0.00071 51 52 53 54 55 51 2S 0.16461 52 7 C 1S 0.01894 2.05517 53 2S -0.03426 -0.05943 0.32316 54 2PX 0.03410 0.00083 0.00632 0.35994 55 2PY -0.00002 -0.00258 -0.00129 -0.01404 0.40872 56 2PZ -0.09303 -0.00441 0.01067 -0.03381 -0.02220 57 3S -0.05498 -0.20447 0.29257 -0.05713 -0.00199 58 3PX -0.00048 0.00418 -0.00218 0.18732 0.02393 59 3PY 0.00842 0.00975 0.00723 0.02975 0.13855 60 3PZ -0.03909 0.00874 -0.01518 0.04672 0.00758 61 4XX 0.00475 -0.01219 -0.01140 0.00060 -0.00677 62 4YY -0.00514 -0.01817 0.00144 -0.00402 0.02139 63 4ZZ 0.00363 -0.01332 -0.00799 0.00182 -0.00895 64 4XY -0.00147 0.00134 -0.00303 -0.00845 -0.00337 65 4XZ -0.00294 0.00254 -0.00564 -0.00236 0.00557 66 4YZ 0.00652 0.00138 -0.00309 0.00335 -0.00092 67 8 H 1S -0.02605 -0.05970 0.11309 -0.03701 0.26254 68 2S -0.03238 -0.01326 0.02695 -0.02515 0.24075 69 9 C 1S -0.00893 0.01250 -0.02354 -0.04269 0.02955 70 2S 0.02093 -0.02433 0.03980 0.08673 -0.05426 71 2PX -0.04973 0.05305 -0.11361 -0.14647 0.10208 72 2PY 0.01658 -0.02379 0.05004 0.09918 -0.03150 73 2PZ 0.04421 -0.03923 0.07930 0.13829 -0.06941 74 3S 0.04554 0.00929 0.01814 0.08632 -0.11298 75 3PX -0.03707 0.00931 -0.03452 -0.08052 0.05041 76 3PY 0.01472 -0.00488 0.00854 0.05486 0.00411 77 3PZ 0.02299 -0.00594 0.02439 0.07525 -0.03300 78 4XX 0.00153 -0.00213 0.00319 -0.00624 -0.00425 79 4YY -0.00021 0.00069 -0.00219 -0.00193 0.01004 80 4ZZ -0.00335 -0.00060 0.00058 0.00417 -0.00135 81 4XY -0.00143 0.00337 -0.00623 -0.00484 -0.00287 82 4XZ 0.00014 0.00443 -0.00883 -0.00638 0.00589 83 4YZ 0.00137 -0.00256 0.00459 0.00613 0.00225 84 10 H 1S -0.02113 0.00832 -0.01858 -0.01157 0.00244 85 2S -0.03592 0.01288 -0.02369 -0.00278 0.01110 86 11 H 1S -0.00369 0.00792 -0.02369 -0.02677 0.00441 87 2S -0.00148 0.01211 -0.03000 -0.06962 0.00603 88 12 C 1S 0.00020 -0.00187 0.00452 0.00289 -0.00978 89 2S -0.00143 0.00486 -0.00924 -0.01169 0.01892 90 2PX 0.00432 -0.00268 0.01217 0.01586 -0.00678 91 2PY 0.00128 0.00986 -0.02594 -0.02943 0.03479 92 2PZ -0.00463 0.00286 -0.00840 -0.00831 0.00533 93 3S -0.00100 -0.00390 -0.01093 0.01755 0.08172 94 3PX 0.00278 0.00100 0.00566 0.01496 -0.00183 95 3PY -0.00077 0.00654 -0.02138 -0.01649 0.05322 96 3PZ -0.00365 -0.00050 -0.00556 -0.00330 0.00790 97 4XX -0.00046 0.00020 -0.00051 0.00289 0.00128 98 4YY -0.00041 -0.00053 0.00086 -0.00020 -0.00202 99 4ZZ 0.00170 -0.00032 0.00078 -0.00140 -0.00089 100 4XY -0.00211 0.00129 -0.00291 -0.00461 0.00393 101 4XZ -0.00053 -0.00019 0.00071 0.00102 -0.00055 102 4YZ 0.00147 -0.00090 0.00179 0.00474 -0.00234 103 13 H 1S 0.00942 -0.00400 0.01064 0.00789 -0.01044 104 2S 0.01688 -0.00548 0.01187 0.00427 -0.02107 105 14 H 1S 0.00116 -0.00203 0.00888 0.02410 -0.00485 106 2S 0.00182 -0.00284 0.00870 0.03117 -0.01346 107 15 C 1S -0.00020 0.00025 0.00026 0.00136 -0.00015 108 2S -0.00066 -0.00006 0.00034 -0.00337 -0.00054 109 2PX -0.00001 -0.00108 0.00207 -0.00740 -0.00091 110 2PY -0.00045 -0.00068 0.00108 -0.00752 0.00107 111 2PZ 0.00086 0.00007 0.00004 0.00723 0.00215 112 3S -0.00422 -0.00128 -0.00122 -0.01089 0.00004 113 3PX 0.00029 -0.00068 -0.00013 -0.00126 -0.00021 114 3PY 0.00363 -0.00003 -0.00068 -0.00935 -0.00263 115 3PZ -0.00396 0.00106 -0.00181 0.01789 0.00420 116 4XX -0.00015 0.00048 -0.00042 0.00239 0.00028 117 4YY -0.00012 0.00013 -0.00008 -0.00003 0.00012 118 4ZZ 0.00024 -0.00039 0.00057 -0.00261 -0.00067 119 4XY 0.00011 0.00036 -0.00077 0.00255 0.00083 120 4XZ 0.00016 0.00011 -0.00007 0.00005 -0.00024 121 4YZ 0.00036 0.00054 -0.00090 0.00280 0.00054 122 16 C 1S -0.00041 -0.00147 0.00181 0.01368 0.00686 123 2S 0.00290 0.00119 -0.01430 -0.02011 -0.00736 124 2PX 0.01787 -0.00632 0.00723 -0.10796 -0.04575 125 2PY 0.00235 0.00004 -0.00338 -0.03206 -0.02358 126 2PZ 0.01626 -0.01081 0.01516 -0.10705 -0.03464 127 3S -0.00757 0.01520 0.00285 -0.05573 -0.05149 128 3PX 0.02286 0.00393 -0.00876 -0.05403 -0.02837 129 3PY 0.01388 0.00195 -0.00948 -0.03171 0.01020 130 3PZ 0.00058 -0.00016 0.01058 -0.07628 -0.02509 131 4XX 0.00110 -0.00156 0.00291 -0.00342 -0.00280 132 4YY -0.00007 0.00014 -0.00121 0.00212 0.00335 133 4ZZ -0.00047 -0.00017 -0.00024 0.00024 -0.00073 134 4XY 0.00038 -0.00075 0.00183 -0.00244 0.00112 135 4XZ 0.00057 -0.00159 0.00366 -0.00738 -0.00300 136 4YZ 0.00025 -0.00090 0.00218 -0.00148 0.00141 137 17 C 1S -0.00075 -0.00125 0.00386 -0.00399 -0.00599 138 2S -0.00068 0.00320 -0.00360 0.01065 0.00961 139 2PX -0.00173 0.00537 -0.01635 -0.00171 0.00607 140 2PY -0.00232 0.00259 -0.00595 0.02276 0.02097 141 2PZ -0.00221 0.00613 -0.01545 0.00825 0.00661 142 3S 0.01499 0.00086 -0.02498 0.01083 0.05315 143 3PX -0.00663 0.00353 -0.00995 0.00226 0.00636 144 3PY 0.00922 -0.00036 -0.00595 -0.00201 0.01890 145 3PZ 0.00598 0.00353 -0.01869 0.00690 0.00777 146 4XX 0.00009 -0.00016 -0.00002 0.00069 -0.00029 147 4YY -0.00015 0.00000 0.00005 -0.00062 -0.00002 148 4ZZ -0.00026 -0.00018 0.00085 0.00096 -0.00049 149 4XY 0.00126 -0.00032 0.00024 -0.00564 -0.00277 150 4XZ -0.00045 0.00011 -0.00052 0.00240 0.00128 151 4YZ 0.00108 -0.00055 0.00046 -0.00618 -0.00234 152 18 H 1S -0.00088 0.00160 -0.00198 0.01044 0.00157 153 2S -0.00138 0.00238 -0.00252 0.02212 0.00338 154 19 H 1S -0.00481 0.00680 -0.01583 0.01705 -0.00024 155 2S -0.01641 0.00742 -0.01334 0.04584 0.01009 156 20 H 1S 0.00325 -0.00262 0.00593 -0.02055 -0.01058 157 2S 0.00971 -0.00401 0.00650 -0.03688 -0.01931 158 21 H 1S 0.00245 -0.00138 0.00168 -0.00775 -0.00188 159 2S 0.00939 -0.00283 0.00407 -0.02170 -0.00691 160 22 O 1S -0.00071 -0.00019 -0.00114 0.00169 0.00107 161 2S 0.00249 0.00003 0.00175 -0.00715 -0.00299 162 2PX -0.00151 -0.00138 0.00858 -0.00723 -0.00761 163 2PY 0.00290 0.00004 0.00065 -0.00415 -0.00761 164 2PZ -0.00918 -0.00020 0.00559 0.00813 0.00585 165 3S -0.00194 0.00213 0.00638 -0.00237 -0.00661 166 3PX -0.00369 -0.00124 0.00945 -0.00687 -0.00747 167 3PY 0.00168 0.00053 0.00104 0.00005 -0.00707 168 3PZ -0.00507 -0.00087 0.00633 0.00493 0.00343 169 4XX -0.00014 0.00024 -0.00066 0.00022 0.00022 170 4YY 0.00026 -0.00017 -0.00029 -0.00086 -0.00009 171 4ZZ 0.00029 -0.00040 0.00017 -0.00180 -0.00054 172 4XY -0.00024 0.00005 0.00030 0.00024 0.00011 173 4XZ -0.00029 0.00005 -0.00014 0.00062 0.00026 174 4YZ -0.00011 0.00001 0.00008 -0.00079 -0.00033 175 23 O 1S -0.00012 -0.00086 0.00348 -0.00873 -0.00063 176 2S -0.00177 0.00224 -0.00651 0.01883 0.00084 177 2PX -0.00151 0.01186 -0.02131 0.07646 0.01693 178 2PY 0.00434 0.00216 -0.00271 0.00689 -0.00369 179 2PZ 0.00108 0.01175 -0.01621 0.06910 0.01999 180 3S 0.00882 0.00146 -0.01678 0.05077 0.00541 181 3PX 0.00125 0.00829 -0.01904 0.06638 0.01536 182 3PY 0.00082 0.00122 0.00007 0.00042 -0.00448 183 3PZ -0.00265 0.00999 -0.01249 0.06013 0.01977 184 4XX 0.00015 -0.00002 0.00011 -0.00361 -0.00142 185 4YY -0.00091 -0.00012 0.00102 -0.00006 0.00088 186 4ZZ -0.00062 0.00018 0.00085 0.00105 -0.00005 187 4XY -0.00020 -0.00045 0.00109 -0.00311 -0.00056 188 4XZ 0.00043 -0.00021 0.00075 -0.00244 -0.00031 189 4YZ -0.00005 -0.00044 0.00075 -0.00161 0.00010 56 57 58 59 60 56 2PZ 0.38741 57 3S -0.00928 0.31796 58 3PX 0.03752 -0.03830 0.11479 59 3PY -0.00260 -0.01288 0.02645 0.06072 60 3PZ 0.17823 -0.03448 0.05048 0.00950 0.10190 61 4XX -0.00935 -0.00907 -0.00211 -0.00270 -0.00364 62 4YY -0.00295 0.00397 -0.00050 0.00646 -0.00111 63 4ZZ 0.00877 -0.00871 0.00204 -0.00220 0.00397 64 4XY 0.00299 -0.00148 -0.00372 -0.00225 -0.00024 65 4XZ 0.00254 -0.00416 0.00028 0.00184 0.00075 66 4YZ -0.01143 -0.00280 -0.00021 -0.00009 -0.00411 67 8 H 1S -0.02390 0.11352 -0.00301 0.08677 -0.01221 68 2S -0.00307 0.03021 0.00732 0.07560 0.00632 69 9 C 1S 0.03884 0.00126 -0.00287 0.00512 0.00424 70 2S -0.07986 0.01335 0.01512 -0.01521 -0.01547 71 2PX 0.15099 -0.07878 -0.05757 0.01086 0.05667 72 2PY -0.05992 0.02985 0.04475 -0.00973 -0.02603 73 2PZ -0.09250 0.08440 0.04040 -0.01904 -0.02852 74 3S -0.09942 -0.01830 0.00015 -0.02643 -0.02205 75 3PX 0.07009 -0.01306 -0.03326 0.00302 0.02351 76 3PY -0.02522 -0.00187 0.02701 -0.00012 -0.00422 77 3PZ -0.03481 0.01828 0.02579 -0.00351 -0.00628 78 4XX -0.00682 0.00596 -0.00533 -0.00288 -0.00521 79 4YY 0.00170 -0.00174 0.00023 0.00372 0.00150 80 4ZZ 0.01000 -0.00250 0.00431 0.00064 0.00519 81 4XY 0.00612 -0.00432 -0.00260 -0.00260 0.00307 82 4XZ 0.00120 -0.00706 -0.00299 0.00083 0.00034 83 4YZ -0.00224 0.00449 0.00275 0.00152 -0.00026 84 10 H 1S 0.03483 -0.04269 0.00429 0.00251 0.01824 85 2S 0.08425 -0.04929 0.02141 0.00952 0.04037 86 11 H 1S 0.00952 -0.00774 -0.02681 -0.01402 0.00319 87 2S 0.00574 0.00112 -0.04479 -0.01816 -0.00988 88 12 C 1S -0.00497 0.00067 0.00077 -0.00307 -0.00549 89 2S 0.01166 -0.00689 -0.00472 0.00891 0.01077 90 2PX -0.01118 -0.01443 0.01781 0.02387 -0.02873 91 2PY 0.01199 -0.02605 -0.01865 0.01200 0.01720 92 2PZ 0.00900 -0.01326 -0.00816 -0.00982 0.00671 93 3S 0.03867 -0.01256 0.01986 0.03098 0.03875 94 3PX -0.01231 -0.01098 0.01334 0.01264 -0.01661 95 3PY 0.01643 -0.01853 -0.00366 0.01606 0.01299 96 3PZ 0.00945 -0.00911 -0.00398 -0.00081 0.00640 97 4XX 0.00231 -0.00104 0.00343 0.00004 0.00097 98 4YY -0.00244 0.00051 -0.00164 -0.00048 -0.00048 99 4ZZ -0.00142 0.00065 -0.00144 0.00039 -0.00163 100 4XY 0.00429 -0.00102 -0.00231 0.00007 0.00234 101 4XZ -0.00065 0.00037 0.00103 0.00076 -0.00093 102 4YZ -0.00258 0.00232 0.00202 -0.00063 -0.00069 103 13 H 1S -0.01463 0.01525 0.00230 0.00398 -0.00945 104 2S -0.02893 0.01540 -0.00670 0.00029 -0.02042 105 14 H 1S -0.00174 -0.00848 0.02235 0.01112 -0.01169 106 2S -0.00252 -0.00445 0.02868 0.00360 -0.01172 107 15 C 1S 0.00016 -0.00419 0.00010 0.00055 0.00092 108 2S 0.00018 0.00366 0.00106 0.00172 -0.00439 109 2PX -0.00238 0.01185 0.00104 0.00002 -0.01206 110 2PY -0.00085 0.00687 -0.00036 0.00551 -0.00635 111 2PZ 0.00456 0.00597 0.00527 -0.00624 0.00581 112 3S -0.00054 0.00440 -0.00166 0.00134 -0.00771 113 3PX -0.00392 -0.00239 0.00022 0.00343 -0.00317 114 3PY -0.00551 -0.00406 -0.00577 0.00180 -0.00555 115 3PZ 0.01282 -0.01249 0.01009 0.00614 0.01234 116 4XX 0.00103 -0.00389 0.00120 0.00208 0.00178 117 4YY 0.00030 -0.00108 -0.00037 0.00031 0.00056 118 4ZZ -0.00122 0.00517 -0.00101 -0.00271 -0.00227 119 4XY 0.00134 -0.00118 0.00217 0.00108 0.00121 120 4XZ 0.00013 -0.00128 -0.00026 0.00014 0.00085 121 4YZ 0.00144 -0.00448 0.00182 0.00117 0.00203 122 16 C 1S 0.00689 0.00715 -0.00111 0.00262 0.00670 123 2S -0.01363 -0.00409 -0.00114 -0.00631 -0.01098 124 2PX -0.07684 0.00961 -0.06681 -0.02035 -0.06165 125 2PY -0.01699 -0.00178 -0.01519 -0.00173 -0.02890 126 2PZ -0.08740 0.05191 -0.07058 -0.03139 -0.06447 127 3S -0.00668 0.02033 -0.02120 -0.02148 -0.02106 128 3PX -0.06206 -0.00296 -0.03634 -0.01165 -0.04390 129 3PY -0.03239 -0.00295 -0.02222 -0.00018 -0.02391 130 3PZ -0.03968 0.03069 -0.04594 -0.01935 -0.03739 131 4XX -0.00655 0.00838 -0.00322 -0.00323 -0.00528 132 4YY 0.00171 -0.00304 0.00146 0.00141 0.00200 133 4ZZ 0.00275 -0.00392 0.00022 0.00186 0.00185 134 4XY -0.00236 0.00020 -0.00169 0.00191 -0.00186 135 4XZ -0.00460 0.00519 -0.00548 -0.00237 -0.00373 136 4YZ -0.00159 0.00187 -0.00266 0.00051 0.00001 137 17 C 1S -0.00304 0.00098 -0.00330 -0.00030 -0.00403 138 2S 0.00923 -0.00736 0.00826 0.00323 0.00922 139 2PX 0.00329 0.00711 0.01413 -0.01321 0.00076 140 2PY 0.01508 -0.00905 0.01745 -0.00081 0.02613 141 2PZ 0.00789 -0.00980 0.02765 -0.00949 0.00062 142 3S -0.00593 -0.02211 0.00934 0.00883 0.00554 143 3PX 0.02214 0.00106 0.01307 -0.00606 0.00967 144 3PY -0.01449 -0.00964 -0.00728 0.00353 0.00052 145 3PZ -0.00843 -0.00936 0.01639 -0.00525 -0.00742 146 4XX 0.00052 0.00027 0.00108 -0.00072 -0.00014 147 4YY -0.00080 0.00112 -0.00042 -0.00022 -0.00028 148 4ZZ 0.00065 -0.00089 0.00009 0.00101 0.00051 149 4XY -0.00410 0.00044 -0.00363 -0.00123 -0.00344 150 4XZ 0.00226 0.00075 0.00255 -0.00087 0.00210 151 4YZ -0.00476 0.00281 -0.00451 -0.00179 -0.00383 152 18 H 1S 0.00437 -0.01721 0.00329 0.00795 0.01005 153 2S 0.00788 -0.02997 0.00810 0.01450 0.01802 154 19 H 1S 0.02380 -0.03263 0.02261 0.01163 0.00881 155 2S 0.05282 -0.03942 0.04220 0.01807 0.03070 156 20 H 1S -0.01597 0.01055 -0.02226 0.00118 -0.01499 157 2S -0.04084 0.01274 -0.03699 -0.00149 -0.03039 158 21 H 1S -0.00413 0.01933 -0.00152 -0.01078 -0.00685 159 2S -0.01857 0.03526 -0.01104 -0.02149 -0.01680 160 22 O 1S 0.00057 0.00667 0.00085 -0.00316 0.00068 161 2S -0.00535 -0.01635 -0.00403 0.00709 -0.00510 162 2PX -0.00553 -0.01204 -0.01227 0.01429 -0.00720 163 2PY -0.00339 -0.01210 -0.00639 -0.00171 -0.00692 164 2PZ 0.00566 -0.00819 -0.00381 0.01311 0.01263 165 3S 0.01287 -0.01708 -0.00193 0.00793 0.00882 166 3PX -0.00099 -0.00384 -0.01131 0.00918 -0.00293 167 3PY 0.00142 -0.00924 -0.00302 -0.00092 -0.00237 168 3PZ 0.00113 -0.00687 -0.00572 0.01148 0.00747 169 4XX -0.00014 -0.00102 0.00048 0.00015 -0.00004 170 4YY -0.00120 -0.00025 -0.00062 -0.00008 -0.00132 171 4ZZ -0.00166 0.00127 -0.00159 -0.00068 -0.00120 172 4XY 0.00041 -0.00057 0.00002 0.00045 0.00031 173 4XZ 0.00041 0.00010 0.00076 -0.00008 0.00043 174 4YZ -0.00059 -0.00013 -0.00066 0.00020 -0.00039 175 23 O 1S -0.00200 -0.00107 -0.00057 0.00514 -0.00590 176 2S 0.00621 0.00913 0.00307 -0.01311 0.01140 177 2PX 0.03521 -0.07263 0.05133 0.03426 0.04480 178 2PY 0.00322 -0.03660 -0.01296 -0.00794 0.02235 179 2PZ 0.04093 -0.12242 0.04060 0.05980 0.05636 180 3S 0.00302 -0.01441 0.01289 -0.01031 0.02354 181 3PX 0.02833 -0.06259 0.04291 0.02957 0.03649 182 3PY 0.00370 -0.02154 -0.01033 -0.00637 0.01455 183 3PZ 0.04049 -0.08931 0.03622 0.04463 0.04905 184 4XX -0.00196 -0.00039 -0.00204 -0.00030 -0.00148 185 4YY 0.00052 0.00297 0.00123 0.00072 -0.00117 186 4ZZ 0.00179 0.00103 0.00104 -0.00026 0.00072 187 4XY -0.00081 0.00252 -0.00224 -0.00113 -0.00149 188 4XZ -0.00115 -0.00002 -0.00175 0.00020 -0.00079 189 4YZ -0.00113 0.00450 -0.00101 -0.00181 -0.00153 61 62 63 64 65 61 4XX 0.00135 62 4YY -0.00047 0.00180 63 4ZZ 0.00016 -0.00075 0.00133 64 4XY 0.00013 -0.00021 0.00018 0.00048 65 4XZ -0.00008 0.00035 0.00008 0.00000 0.00093 66 4YZ 0.00041 -0.00018 -0.00003 -0.00023 -0.00006 67 8 H 1S -0.00838 0.01634 -0.00970 -0.00294 0.00195 68 2S -0.00615 0.01547 -0.00749 -0.00221 0.00327 69 9 C 1S -0.00301 0.00152 -0.00045 0.00269 0.00424 70 2S 0.00484 -0.00336 -0.00022 -0.00520 -0.00790 71 2PX 0.00690 0.00295 -0.00145 0.00478 0.00514 72 2PY 0.00490 -0.00942 0.00199 0.00388 -0.00539 73 2PZ 0.00705 -0.00237 -0.01052 -0.00544 -0.00062 74 3S 0.00736 -0.00711 0.00066 -0.00478 -0.01018 75 3PX 0.00270 0.00232 -0.00185 0.00237 0.00209 76 3PY 0.00269 -0.00354 0.00038 0.00166 -0.00317 77 3PZ 0.00351 -0.00166 -0.00397 -0.00262 0.00003 78 4XX 0.00069 -0.00031 -0.00048 0.00024 0.00000 79 4YY -0.00037 0.00085 -0.00031 -0.00021 0.00028 80 4ZZ -0.00047 -0.00037 0.00078 0.00019 -0.00015 81 4XY 0.00041 -0.00026 0.00010 0.00020 0.00005 82 4XZ 0.00046 0.00015 0.00002 0.00020 0.00022 83 4YZ 0.00011 0.00014 -0.00047 -0.00025 0.00008 84 10 H 1S -0.00256 -0.00269 0.00791 0.00211 -0.00375 85 2S -0.00468 -0.00208 0.00849 0.00253 -0.00082 86 11 H 1S 0.00908 -0.00247 -0.00320 0.00111 -0.00094 87 2S 0.00752 -0.00184 -0.00276 0.00255 0.00191 88 12 C 1S 0.00047 -0.00143 0.00053 0.00093 0.00006 89 2S -0.00101 0.00324 -0.00125 -0.00173 -0.00013 90 2PX 0.00038 -0.00081 0.00175 0.00065 0.00150 91 2PY -0.00288 0.00805 -0.00211 -0.00626 0.00190 92 2PZ -0.00090 0.00076 -0.00044 -0.00062 -0.00117 93 3S -0.00246 0.00585 -0.00262 -0.00246 -0.00095 94 3PX -0.00012 0.00013 0.00058 0.00023 0.00058 95 3PY -0.00216 0.00551 -0.00111 -0.00285 0.00257 96 3PZ -0.00046 0.00039 0.00007 -0.00043 -0.00070 97 4XX -0.00006 -0.00011 0.00016 0.00021 0.00011 98 4YY 0.00012 0.00008 -0.00010 -0.00028 -0.00025 99 4ZZ 0.00012 -0.00024 0.00004 0.00016 0.00001 100 4XY 0.00016 0.00017 -0.00014 0.00009 0.00011 101 4XZ 0.00002 -0.00004 0.00008 0.00002 0.00009 102 4YZ 0.00025 -0.00010 -0.00028 -0.00011 0.00003 103 13 H 1S 0.00158 -0.00149 -0.00042 0.00087 0.00004 104 2S 0.00254 -0.00246 -0.00047 0.00078 0.00028 105 14 H 1S -0.00044 -0.00103 0.00158 0.00091 0.00023 106 2S -0.00081 -0.00204 0.00284 0.00120 0.00120 107 15 C 1S 0.00019 0.00011 -0.00013 -0.00001 -0.00031 108 2S -0.00027 -0.00014 0.00063 -0.00017 0.00102 109 2PX -0.00069 0.00013 0.00055 -0.00015 0.00053 110 2PY -0.00041 0.00016 0.00011 0.00030 0.00031 111 2PZ -0.00039 0.00021 0.00007 -0.00034 0.00018 112 3S -0.00040 0.00008 0.00088 -0.00014 0.00215 113 3PX 0.00035 0.00019 -0.00033 -0.00001 -0.00071 114 3PY 0.00022 -0.00015 0.00015 0.00014 0.00032 115 3PZ -0.00006 0.00018 0.00030 -0.00058 0.00027 116 4XX 0.00025 -0.00003 -0.00006 -0.00003 -0.00014 117 4YY -0.00005 0.00003 0.00001 0.00004 -0.00002 118 4ZZ -0.00018 -0.00001 0.00000 0.00003 0.00007 119 4XY 0.00006 -0.00002 0.00004 0.00001 0.00008 120 4XZ 0.00007 -0.00001 -0.00002 0.00003 -0.00004 121 4YZ 0.00014 -0.00005 0.00007 -0.00003 0.00014 122 16 C 1S -0.00119 0.00031 -0.00079 -0.00025 -0.00155 123 2S 0.00220 -0.00170 0.00089 0.00108 0.00396 124 2PX 0.00280 -0.00228 0.00196 0.00260 0.00702 125 2PY 0.00257 -0.00277 0.00189 -0.00084 0.00398 126 2PZ 0.00456 -0.00087 -0.00148 0.00275 0.00337 127 3S 0.00229 -0.00371 0.00149 0.00194 0.00522 128 3PX 0.00299 -0.00215 0.00160 0.00122 0.00477 129 3PY 0.00194 0.00008 -0.00042 -0.00012 0.00252 130 3PZ 0.00216 -0.00093 -0.00009 0.00190 0.00339 131 4XX -0.00011 -0.00002 -0.00015 -0.00005 -0.00026 132 4YY -0.00011 0.00018 0.00004 -0.00003 0.00012 133 4ZZ 0.00018 -0.00005 0.00002 0.00000 -0.00011 134 4XY -0.00002 0.00010 -0.00014 -0.00002 -0.00016 135 4XZ -0.00011 0.00004 -0.00022 0.00016 -0.00023 136 4YZ 0.00004 0.00019 -0.00036 -0.00002 -0.00047 137 17 C 1S 0.00028 -0.00028 -0.00012 -0.00035 -0.00057 138 2S -0.00063 0.00069 0.00049 0.00033 0.00100 139 2PX -0.00025 -0.00033 0.00271 0.00141 0.00596 140 2PY -0.00114 0.00144 -0.00129 0.00105 -0.00141 141 2PZ 0.00002 -0.00043 0.00302 0.00092 0.00630 142 3S -0.00036 0.00237 0.00044 0.00033 0.00273 143 3PX -0.00088 -0.00035 0.00259 0.00053 0.00453 144 3PY 0.00054 0.00129 -0.00181 0.00017 -0.00162 145 3PZ 0.00062 -0.00040 0.00207 0.00059 0.00438 146 4XX -0.00006 -0.00006 0.00011 -0.00006 0.00016 147 4YY 0.00004 0.00000 -0.00004 0.00004 0.00005 148 4ZZ 0.00004 0.00000 -0.00007 -0.00007 -0.00027 149 4XY 0.00017 -0.00013 0.00007 0.00010 0.00028 150 4XZ -0.00011 0.00006 -0.00004 0.00009 -0.00002 151 4YZ 0.00022 -0.00008 -0.00005 0.00013 0.00017 152 18 H 1S 0.00089 -0.00014 -0.00027 -0.00012 -0.00054 153 2S 0.00148 0.00005 -0.00087 -0.00028 -0.00200 154 19 H 1S 0.00020 -0.00172 0.00265 -0.00062 0.00335 155 2S -0.00136 -0.00082 0.00290 -0.00087 0.00164 156 20 H 1S 0.00075 -0.00032 -0.00040 -0.00020 -0.00072 157 2S 0.00213 -0.00059 -0.00141 0.00002 -0.00160 158 21 H 1S -0.00064 -0.00001 0.00019 0.00000 0.00050 159 2S -0.00053 -0.00024 -0.00051 0.00061 -0.00062 160 22 O 1S -0.00009 -0.00007 -0.00017 0.00011 -0.00009 161 2S 0.00031 0.00009 0.00039 -0.00025 0.00036 162 2PX 0.00067 0.00003 -0.00016 -0.00121 -0.00187 163 2PY 0.00026 -0.00072 0.00072 -0.00066 0.00078 164 2PZ -0.00002 0.00107 -0.00087 -0.00055 -0.00320 165 3S -0.00036 -0.00018 0.00073 -0.00031 0.00038 166 3PX 0.00025 0.00004 -0.00040 -0.00090 -0.00188 167 3PY 0.00006 -0.00073 0.00085 -0.00058 0.00088 168 3PZ 0.00007 0.00081 -0.00100 -0.00051 -0.00313 169 4XX 0.00006 0.00000 0.00007 0.00002 0.00015 170 4YY 0.00002 -0.00001 0.00004 -0.00003 0.00009 171 4ZZ 0.00004 0.00001 -0.00011 0.00003 -0.00015 172 4XY -0.00001 0.00003 -0.00002 -0.00002 -0.00009 173 4XZ 0.00000 0.00001 -0.00001 0.00003 -0.00002 174 4YZ 0.00005 0.00000 0.00002 -0.00001 0.00000 175 23 O 1S -0.00014 0.00030 0.00013 0.00009 0.00014 176 2S 0.00041 -0.00063 -0.00025 -0.00031 -0.00020 177 2PX 0.00489 -0.00105 0.00019 -0.00141 0.00081 178 2PY 0.00060 -0.00025 -0.00007 -0.00008 -0.00002 179 2PZ 0.00346 0.00007 0.00117 -0.00060 0.00137 180 3S 0.00009 -0.00065 0.00050 -0.00094 -0.00106 181 3PX 0.00300 -0.00057 0.00051 -0.00124 0.00013 182 3PY 0.00033 -0.00010 -0.00027 0.00015 -0.00035 183 3PZ 0.00237 0.00022 0.00048 -0.00066 0.00036 184 4XX 0.00029 -0.00011 -0.00001 0.00009 0.00026 185 4YY -0.00013 0.00008 -0.00001 -0.00002 0.00006 186 4ZZ -0.00015 0.00000 -0.00001 -0.00003 -0.00009 187 4XY -0.00021 0.00003 0.00002 0.00002 0.00002 188 4XZ 0.00005 0.00005 -0.00008 0.00007 -0.00009 189 4YZ -0.00018 0.00005 -0.00011 0.00001 -0.00018 66 67 68 69 70 66 4YZ 0.00070 67 8 H 1S -0.00193 0.21686 68 2S -0.00200 0.17350 0.16206 69 9 C 1S -0.00254 0.01151 0.01434 2.05115 70 2S 0.00490 -0.02257 -0.02536 -0.05361 0.30652 71 2PX -0.00639 0.02740 0.05564 -0.00133 0.00037 72 2PY -0.00200 -0.03144 -0.05922 -0.00127 -0.00120 73 2PZ 0.00306 -0.01830 -0.03455 0.00062 0.00120 74 3S 0.00601 -0.06953 -0.06724 -0.19024 0.28651 75 3PX -0.00362 0.02406 0.03287 0.00149 0.00353 76 3PY -0.00065 -0.00881 -0.01660 0.00041 0.00368 77 3PZ 0.00136 -0.01575 -0.01998 0.00095 -0.00435 78 4XX 0.00003 -0.00126 -0.00309 -0.01674 -0.00252 79 4YY 0.00005 0.00663 0.00729 -0.01539 -0.00534 80 4ZZ -0.00036 -0.00218 -0.00200 -0.01741 -0.00107 81 4XY -0.00015 -0.00399 -0.00168 -0.00110 0.00207 82 4XZ -0.00004 0.00081 0.00266 -0.00077 0.00193 83 4YZ 0.00003 0.00280 0.00136 0.00087 -0.00158 84 10 H 1S -0.00098 -0.01340 -0.00888 -0.05206 0.10034 85 2S -0.00283 -0.01171 -0.00380 -0.00589 0.02010 86 11 H 1S -0.00127 -0.00886 -0.00449 -0.05153 0.10010 87 2S -0.00142 -0.00642 -0.00407 -0.00653 0.02099 88 12 C 1S -0.00064 -0.00751 -0.00960 0.01053 -0.02062 89 2S 0.00122 0.01490 0.01944 -0.02062 0.03299 90 2PX -0.00066 -0.00383 -0.01758 0.00376 -0.00833 91 2PY 0.00405 0.03613 0.05991 -0.06331 0.13055 92 2PZ 0.00038 0.00231 0.01230 -0.00217 0.00452 93 3S 0.00080 0.04961 0.05420 0.00746 0.01143 94 3PX -0.00034 -0.00016 -0.00510 0.00181 -0.00684 95 3PY 0.00138 0.03677 0.04907 -0.01266 0.03969 96 3PZ -0.00007 0.00311 0.00670 -0.00170 0.00500 97 4XX -0.00009 -0.00025 0.00000 0.00223 -0.00519 98 4YY 0.00020 -0.00015 0.00024 -0.00706 0.01217 99 4ZZ -0.00013 -0.00080 -0.00220 0.00202 -0.00493 100 4XY -0.00019 0.00173 0.00267 -0.00025 0.00024 101 4XZ 0.00000 -0.00023 -0.00082 0.00007 -0.00026 102 4YZ 0.00008 -0.00101 -0.00140 0.00015 -0.00012 103 13 H 1S -0.00047 -0.00677 -0.01828 0.00779 -0.01967 104 2S -0.00048 -0.01312 -0.02668 0.00888 -0.01988 105 14 H 1S -0.00040 -0.00591 -0.01372 0.00852 -0.02103 106 2S -0.00008 -0.01302 -0.01917 0.01135 -0.02444 107 15 C 1S 0.00002 -0.00015 0.00090 -0.00050 0.00072 108 2S -0.00002 -0.00015 -0.00368 0.00125 -0.00252 109 2PX 0.00008 0.00140 -0.00457 0.00154 -0.00266 110 2PY 0.00010 0.00181 -0.00569 0.00171 -0.00228 111 2PZ -0.00021 0.00151 0.00599 -0.00016 0.00005 112 3S -0.00004 0.00087 -0.00302 0.00261 -0.00512 113 3PX 0.00001 0.00032 -0.00193 -0.00080 0.00210 114 3PY 0.00012 -0.00126 -0.00296 0.00059 -0.00136 115 3PZ -0.00048 0.00044 0.00366 -0.00061 0.00082 116 4XX -0.00005 -0.00039 -0.00030 -0.00037 0.00088 117 4YY 0.00000 0.00007 0.00037 0.00012 -0.00037 118 4ZZ 0.00003 0.00020 -0.00002 0.00018 -0.00042 119 4XY 0.00002 -0.00008 -0.00004 0.00010 0.00010 120 4XZ -0.00001 -0.00024 0.00013 -0.00004 -0.00002 121 4YZ 0.00000 -0.00044 0.00071 0.00000 -0.00018 122 16 C 1S -0.00052 0.00461 0.00460 -0.00282 0.00429 123 2S 0.00126 -0.00899 -0.00762 0.00530 -0.00872 124 2PX 0.00284 -0.01795 -0.02734 0.00767 -0.02177 125 2PY -0.00033 -0.01646 -0.02411 0.00347 -0.00703 126 2PZ 0.00283 -0.00627 -0.01808 0.00189 -0.00371 127 3S 0.00089 -0.02902 -0.03499 0.00796 -0.01998 128 3PX 0.00263 -0.01764 -0.02259 0.00606 -0.00665 129 3PY 0.00075 0.00558 0.00384 0.00510 -0.00814 130 3PZ 0.00109 -0.00599 -0.01396 0.00170 -0.01192 131 4XX 0.00014 -0.00001 -0.00159 -0.00112 0.00193 132 4YY -0.00001 0.00151 0.00242 0.00020 -0.00096 133 4ZZ -0.00014 -0.00082 -0.00073 -0.00020 -0.00010 134 4XY -0.00001 0.00164 0.00011 -0.00013 0.00022 135 4XZ 0.00006 0.00037 -0.00076 0.00002 -0.00014 136 4YZ -0.00006 0.00202 0.00161 -0.00081 0.00141 137 17 C 1S -0.00037 -0.00219 -0.00386 -0.00147 0.00288 138 2S 0.00050 0.00384 0.00689 0.00216 -0.00502 139 2PX 0.00158 -0.00336 0.00209 0.00951 -0.01924 140 2PY 0.00048 0.01101 0.02256 -0.00004 0.00009 141 2PZ 0.00136 -0.00448 0.00459 0.00802 -0.01750 142 3S 0.00138 0.02331 0.03274 0.00836 -0.01224 143 3PX 0.00045 -0.00206 0.00229 0.00684 -0.01836 144 3PY 0.00028 0.01139 0.01531 -0.00003 0.00215 145 3PZ 0.00126 -0.00384 0.00129 0.00723 -0.01045 146 4XX 0.00001 -0.00033 0.00011 -0.00010 0.00008 147 4YY 0.00004 0.00016 -0.00005 0.00000 0.00020 148 4ZZ -0.00010 -0.00012 -0.00055 -0.00047 0.00086 149 4XY 0.00013 -0.00120 -0.00164 0.00011 -0.00063 150 4XZ 0.00001 0.00046 0.00139 0.00025 -0.00036 151 4YZ 0.00013 -0.00071 -0.00148 0.00021 -0.00043 152 18 H 1S -0.00019 -0.00156 0.00010 -0.00161 0.00346 153 2S -0.00042 -0.00164 0.00146 -0.00380 0.00821 154 19 H 1S -0.00055 -0.01031 -0.00799 0.00473 -0.01028 155 2S -0.00155 -0.00559 0.00026 0.00063 -0.00562 156 20 H 1S -0.00014 -0.00262 -0.01115 -0.00066 0.00220 157 2S 0.00009 -0.00566 -0.01704 -0.00224 0.00626 158 21 H 1S 0.00011 0.00088 0.00089 0.00091 -0.00183 159 2S 0.00069 -0.00006 -0.00076 0.00033 -0.00042 160 22 O 1S 0.00002 0.00048 0.00100 0.00002 0.00064 161 2S 0.00004 -0.00140 -0.00282 0.00015 -0.00146 162 2PX -0.00076 -0.00153 -0.01116 -0.00445 0.00827 163 2PY -0.00013 -0.00489 -0.00106 -0.00088 -0.00102 164 2PZ -0.00079 0.00587 0.00047 -0.00385 0.00808 165 3S -0.00033 -0.00321 -0.00367 -0.00038 -0.00485 166 3PX -0.00074 -0.00077 -0.00836 -0.00405 0.00661 167 3PY -0.00014 -0.00496 -0.00213 -0.00054 -0.00140 168 3PZ -0.00068 0.00480 -0.00030 -0.00406 0.00893 169 4XX 0.00002 -0.00019 0.00000 0.00023 -0.00036 170 4YY 0.00002 -0.00005 -0.00007 0.00008 0.00001 171 4ZZ -0.00001 0.00001 -0.00017 -0.00005 0.00035 172 4XY -0.00003 0.00016 0.00006 -0.00014 0.00018 173 4XZ 0.00000 0.00006 0.00017 0.00001 0.00003 174 4YZ -0.00001 -0.00012 -0.00046 0.00000 0.00002 175 23 O 1S 0.00009 0.00148 -0.00442 0.00064 -0.00193 176 2S -0.00021 -0.00291 0.00951 -0.00176 0.00366 177 2PX -0.00046 -0.00808 0.00299 -0.00403 0.01289 178 2PY -0.00036 -0.00418 0.01900 -0.00155 -0.00305 179 2PZ -0.00047 -0.00406 0.00747 -0.00060 -0.00016 180 3S 0.00041 -0.00642 0.01511 -0.00204 0.01350 181 3PX -0.00028 -0.00602 0.00295 -0.00295 0.01178 182 3PY -0.00038 -0.00280 0.01218 -0.00148 -0.00235 183 3PZ -0.00077 -0.00082 0.00935 -0.00117 0.00057 184 4XX 0.00004 -0.00067 -0.00086 0.00011 -0.00083 185 4YY -0.00002 0.00099 -0.00059 -0.00011 -0.00040 186 4ZZ -0.00010 0.00020 0.00019 -0.00029 -0.00036 187 4XY -0.00003 0.00043 0.00007 0.00011 -0.00077 188 4XZ 0.00001 0.00029 -0.00010 -0.00009 -0.00010 189 4YZ 0.00001 0.00070 0.00024 -0.00007 0.00040 71 72 73 74 75 71 2PX 0.39666 72 2PY 0.00231 0.38323 73 2PZ 0.00649 -0.00316 0.39949 74 3S -0.03195 -0.00217 0.02233 0.32373 75 3PX 0.18779 0.00202 0.00483 -0.01636 0.09297 76 3PY 0.00914 0.17346 0.00027 -0.00064 0.00427 77 3PZ -0.00084 -0.00159 0.17746 0.01082 -0.00154 78 4XX 0.00968 0.00854 0.01359 -0.00064 0.00504 79 4YY -0.00101 -0.01551 0.00045 -0.00522 -0.00065 80 4ZZ -0.00429 0.01054 -0.01669 -0.00056 -0.00222 81 4XY 0.01297 0.00023 0.00087 0.00178 0.00630 82 4XZ 0.01517 0.00018 -0.00316 0.00069 0.00694 83 4YZ 0.00097 -0.00024 0.01424 -0.00149 0.00056 84 10 H 1S -0.02446 0.08973 -0.25005 0.08369 -0.01210 85 2S -0.02789 0.07900 -0.23139 0.00272 -0.01553 86 11 H 1S 0.23313 0.08014 0.09896 0.08407 0.11313 87 2S 0.21097 0.06618 0.08879 0.00466 0.10196 88 12 C 1S 0.00376 0.06331 -0.00217 0.00746 0.00181 89 2S -0.00833 -0.13055 0.00452 0.01143 -0.00684 90 2PX 0.00602 0.00145 -0.00588 -0.00866 -0.00928 91 2PY -0.00145 -0.31634 -0.00010 0.12497 0.00028 92 2PZ -0.00588 0.00009 0.00474 0.00619 -0.00197 93 3S -0.00866 -0.12498 0.00619 -0.01704 -0.00592 94 3PX -0.00928 -0.00028 -0.00197 -0.00592 -0.01047 95 3PY 0.01805 -0.14596 -0.00873 0.02502 0.00889 96 3PZ 0.00158 0.00361 -0.00564 0.00728 0.00134 97 4XX 0.00022 0.00784 -0.00090 -0.00731 -0.00034 98 4YY 0.00036 -0.00836 0.00006 0.01379 0.00055 99 4ZZ 0.00073 0.00793 0.00003 -0.00396 0.00035 100 4XY 0.01113 0.00020 0.00059 0.00015 0.00577 101 4XZ -0.00051 -0.00091 0.00006 -0.00043 -0.00070 102 4YZ 0.00061 -0.00023 0.01138 -0.00057 0.00027 103 13 H 1S 0.00477 0.02939 0.02208 -0.02395 0.00125 104 2S 0.01569 0.05578 0.03787 -0.01487 0.00735 105 14 H 1S -0.02097 0.02620 -0.01110 -0.03283 -0.01852 106 2S -0.02964 0.05048 -0.02455 -0.04053 -0.02196 107 15 C 1S -0.00123 0.00126 0.00031 0.00435 -0.00141 108 2S 0.00340 -0.00219 -0.00057 -0.01041 0.00228 109 2PX 0.00328 -0.00234 0.00015 -0.01860 0.00183 110 2PY 0.00572 -0.00213 0.00242 -0.01405 0.00667 111 2PZ -0.00195 0.00044 -0.00434 -0.00166 -0.00139 112 3S 0.00896 -0.00823 -0.00378 -0.01775 0.00459 113 3PX -0.00120 -0.00162 0.00483 0.00293 -0.00020 114 3PY 0.00487 -0.00139 0.00302 0.00094 0.00137 115 3PZ -0.00361 -0.00064 -0.00273 0.00635 -0.00204 116 4XX -0.00103 0.00025 0.00042 0.00336 -0.00019 117 4YY 0.00039 0.00001 0.00033 0.00022 -0.00023 118 4ZZ 0.00069 0.00003 -0.00072 -0.00327 0.00055 119 4XY -0.00034 0.00019 -0.00018 -0.00169 0.00040 120 4XZ 0.00008 0.00025 0.00028 0.00121 -0.00015 121 4YZ -0.00017 0.00019 0.00010 0.00112 -0.00082 122 16 C 1S -0.00906 0.00138 -0.00461 0.01480 -0.00891 123 2S 0.01963 -0.00339 0.00879 -0.02926 0.01556 124 2PX 0.02853 -0.00154 0.00615 -0.02927 0.00537 125 2PY 0.01209 -0.00467 0.00910 -0.02634 0.00806 126 2PZ 0.01223 0.00528 -0.00879 -0.02021 0.01457 127 3S 0.04015 -0.00868 0.02998 -0.03592 0.02395 128 3PX 0.00955 0.00322 0.00131 -0.01618 0.00211 129 3PY 0.02404 -0.00416 0.01474 -0.01482 0.01033 130 3PZ 0.02449 0.00399 -0.00552 -0.02300 0.01401 131 4XX -0.00476 0.00028 -0.00072 0.00006 -0.00132 132 4YY 0.00147 -0.00045 -0.00008 -0.00008 -0.00013 133 4ZZ 0.00069 -0.00045 0.00035 0.00187 0.00029 134 4XY -0.00048 -0.00023 0.00059 0.00202 -0.00018 135 4XZ -0.00043 -0.00014 0.00087 0.00168 -0.00055 136 4YZ -0.00193 -0.00024 -0.00061 0.00454 -0.00043 137 17 C 1S -0.00345 -0.00187 0.00258 0.00537 -0.00029 138 2S 0.00572 0.00241 -0.00295 -0.00578 -0.00007 139 2PX 0.02347 0.00794 -0.01053 -0.07122 0.00992 140 2PY 0.00268 0.00006 0.00059 0.00957 0.00051 141 2PZ 0.01990 0.00646 -0.01228 -0.05797 0.00390 142 3S 0.02107 0.00865 -0.01815 -0.02963 0.00380 143 3PX 0.02169 0.00265 -0.01077 -0.04830 0.00683 144 3PY 0.00438 0.00228 0.00639 0.01516 0.00112 145 3PZ 0.01415 0.01072 -0.00845 -0.04243 0.00411 146 4XX -0.00053 -0.00021 -0.00045 -0.00159 -0.00057 147 4YY 0.00044 -0.00038 0.00045 -0.00019 0.00071 148 4ZZ -0.00098 0.00006 0.00082 0.00257 -0.00045 149 4XY 0.00102 -0.00043 0.00013 -0.00072 0.00025 150 4XZ 0.00023 0.00046 -0.00011 -0.00285 0.00032 151 4YZ 0.00102 0.00042 -0.00011 -0.00142 0.00083 152 18 H 1S -0.00432 0.00059 0.00197 0.01716 -0.00140 153 2S -0.01105 0.00185 0.00603 0.03354 -0.00441 154 19 H 1S 0.01448 -0.00276 0.00624 -0.02357 0.00425 155 2S 0.00183 0.00414 -0.01446 -0.01602 -0.00306 156 20 H 1S -0.00079 0.00164 0.00356 0.00824 0.00195 157 2S -0.00144 0.00416 0.01261 0.02064 0.00358 158 21 H 1S 0.00230 0.00000 -0.00341 -0.01359 0.00162 159 2S 0.00176 0.00445 0.00077 -0.01444 0.00156 160 22 O 1S -0.00034 0.00026 -0.00049 -0.00425 0.00121 161 2S 0.00140 -0.00007 0.00058 0.01043 -0.00321 162 2PX -0.00958 -0.00576 0.00505 0.04159 -0.00469 163 2PY -0.00093 -0.00276 0.00171 0.01333 -0.00930 164 2PZ -0.00853 -0.00256 0.00623 0.03618 -0.00171 165 3S 0.00351 -0.00365 0.00458 0.01263 -0.00274 166 3PX -0.00788 -0.00664 0.00575 0.03327 -0.00320 167 3PY -0.00137 -0.00180 0.00081 0.00879 -0.00709 168 3PZ -0.00970 -0.00195 0.00540 0.03585 -0.00268 169 4XX 0.00052 0.00043 -0.00041 -0.00100 0.00015 170 4YY 0.00017 -0.00004 -0.00027 0.00005 -0.00019 171 4ZZ -0.00016 0.00031 -0.00001 0.00059 0.00019 172 4XY -0.00023 -0.00004 0.00008 0.00158 -0.00022 173 4XZ 0.00002 0.00011 0.00004 -0.00062 0.00010 174 4YZ 0.00014 0.00004 0.00014 0.00032 0.00014 175 23 O 1S 0.00414 -0.00136 0.00133 -0.00161 0.00119 176 2S -0.00772 0.00301 -0.00112 -0.00383 0.00055 177 2PX -0.01998 0.00289 -0.00121 0.02139 -0.00144 178 2PY -0.00016 0.00235 0.00320 0.04255 -0.01661 179 2PZ -0.00691 -0.00119 0.00938 0.04312 -0.01323 180 3S -0.03286 0.00843 -0.01486 0.01906 -0.01658 181 3PX -0.02032 0.00157 -0.00386 0.02119 -0.00603 182 3PY 0.00209 0.00060 0.00347 0.02861 -0.00979 183 3PZ -0.00403 -0.00125 0.00927 0.03298 -0.00801 184 4XX 0.00175 -0.00010 0.00099 -0.00092 0.00107 185 4YY 0.00054 -0.00023 0.00054 -0.00337 0.00111 186 4ZZ 0.00021 0.00013 0.00100 -0.00053 -0.00004 187 4XY 0.00099 -0.00042 0.00011 -0.00078 -0.00006 188 4XZ 0.00046 -0.00006 0.00004 0.00109 -0.00001 189 4YZ -0.00031 -0.00002 -0.00041 -0.00068 0.00032 76 77 78 79 80 76 3PY 0.08647 77 3PZ 0.00037 0.08271 78 4XX 0.00320 0.00536 0.00153 79 4YY -0.00595 0.00045 -0.00038 0.00127 80 4ZZ 0.00452 -0.00689 -0.00058 -0.00033 0.00155 81 4XY 0.00086 0.00023 0.00036 -0.00020 -0.00014 82 4XZ 0.00062 -0.00156 0.00030 -0.00004 -0.00018 83 4YZ -0.00015 0.00661 0.00044 0.00014 -0.00057 84 10 H 1S 0.04105 -0.11151 -0.00846 -0.00538 0.01400 85 2S 0.03525 -0.09960 -0.00909 -0.00363 0.01435 86 11 H 1S 0.04157 0.03866 0.01137 -0.00571 -0.00523 87 2S 0.03101 0.03305 0.01196 -0.00453 -0.00596 88 12 C 1S 0.01266 -0.00170 0.00223 -0.00706 0.00202 89 2S -0.03969 0.00500 -0.00519 0.01217 -0.00493 90 2PX -0.01805 0.00158 0.00023 0.00036 0.00073 91 2PY -0.14596 -0.00361 -0.00784 0.00836 -0.00793 92 2PZ 0.00873 -0.00564 -0.00090 0.00006 0.00003 93 3S -0.02502 0.00728 -0.00731 0.01379 -0.00396 94 3PX -0.00889 0.00134 -0.00034 0.00055 0.00035 95 3PY -0.06562 -0.00597 -0.00388 0.00456 -0.00349 96 3PZ 0.00596 -0.00517 -0.00074 -0.00020 0.00062 97 4XX 0.00388 -0.00074 0.00007 -0.00014 0.00032 98 4YY -0.00456 -0.00020 -0.00014 -0.00008 -0.00021 99 4ZZ 0.00349 0.00062 0.00032 -0.00021 0.00015 100 4XY 0.00040 0.00005 0.00030 -0.00009 -0.00014 101 4XZ -0.00122 0.00024 -0.00001 0.00009 -0.00002 102 4YZ 0.00011 0.00525 0.00040 0.00006 -0.00049 103 13 H 1S 0.01644 0.01654 0.00176 0.00198 -0.00106 104 2S 0.02244 0.02271 0.00410 -0.00145 -0.00102 105 14 H 1S 0.01113 -0.00304 -0.00127 0.00262 0.00140 106 2S 0.01664 -0.01157 -0.00072 -0.00058 0.00308 107 15 C 1S 0.00143 0.00029 -0.00013 -0.00003 0.00000 108 2S -0.00414 -0.00005 0.00034 -0.00015 -0.00003 109 2PX -0.00674 -0.00225 0.00069 -0.00023 -0.00040 110 2PY -0.00264 0.00127 0.00076 0.00011 -0.00028 111 2PZ -0.00023 -0.00602 -0.00068 -0.00005 0.00037 112 3S -0.00902 -0.00191 0.00058 -0.00022 -0.00026 113 3PX -0.00047 0.00334 0.00017 0.00021 -0.00035 114 3PY -0.00281 0.00266 0.00069 -0.00012 -0.00055 115 3PZ 0.00048 0.00138 -0.00120 0.00021 0.00100 116 4XX 0.00089 0.00137 -0.00018 0.00010 0.00015 117 4YY 0.00006 0.00035 0.00006 -0.00003 -0.00004 118 4ZZ -0.00064 -0.00178 0.00012 -0.00006 -0.00010 119 4XY 0.00054 0.00047 -0.00009 0.00005 0.00012 120 4XZ 0.00047 0.00038 0.00001 -0.00001 0.00000 121 4YZ 0.00025 0.00109 -0.00013 0.00003 0.00009 122 16 C 1S 0.00357 -0.00379 -0.00134 0.00011 0.00044 123 2S -0.00582 0.00553 0.00210 -0.00032 -0.00091 124 2PX -0.02111 0.00129 0.00798 -0.00331 -0.00472 125 2PY -0.00950 0.01046 0.00209 -0.00077 -0.00113 126 2PZ -0.00533 -0.01494 0.00620 -0.00229 -0.00328 127 3S -0.01971 0.01136 0.00526 -0.00183 -0.00262 128 3PX -0.01008 0.00054 0.00449 -0.00226 -0.00249 129 3PY -0.00401 0.00729 0.00260 -0.00016 -0.00241 130 3PZ -0.00758 -0.00851 0.00461 -0.00180 -0.00212 131 4XX -0.00019 -0.00203 0.00011 -0.00009 -0.00014 132 4YY -0.00015 0.00025 -0.00009 0.00008 0.00002 133 4ZZ 0.00027 0.00152 -0.00007 0.00007 0.00009 134 4XY -0.00059 0.00083 0.00009 0.00004 -0.00011 135 4XZ -0.00079 -0.00064 0.00039 -0.00014 -0.00034 136 4YZ 0.00078 -0.00013 -0.00010 0.00009 0.00001 137 17 C 1S -0.00111 0.00191 -0.00015 -0.00001 -0.00027 138 2S 0.00046 -0.00199 0.00014 -0.00002 0.00057 139 2PX 0.00241 -0.01338 0.00216 -0.00135 -0.00004 140 2PY 0.00512 -0.00238 -0.00130 0.00089 0.00029 141 2PZ -0.00428 -0.01364 0.00081 -0.00064 0.00025 142 3S 0.00863 -0.01112 0.00005 0.00021 0.00039 143 3PX -0.00202 -0.00968 0.00079 -0.00064 0.00053 144 3PY 0.00688 0.00377 0.00005 0.00069 -0.00089 145 3PZ 0.00097 -0.00876 0.00097 -0.00082 0.00009 146 4XX -0.00036 -0.00028 -0.00007 0.00003 -0.00001 147 4YY -0.00028 0.00005 0.00008 -0.00002 -0.00004 148 4ZZ 0.00045 0.00081 -0.00008 0.00002 0.00005 149 4XY -0.00112 -0.00014 0.00034 -0.00013 -0.00023 150 4XZ 0.00107 -0.00056 -0.00009 0.00005 0.00006 151 4YZ -0.00020 -0.00043 0.00039 -0.00016 -0.00020 152 18 H 1S 0.00453 0.00619 -0.00076 0.00041 0.00057 153 2S 0.00889 0.01146 -0.00152 0.00085 0.00091 154 19 H 1S -0.00589 0.01183 -0.00021 0.00006 0.00055 155 2S 0.00169 0.00291 -0.00285 0.00052 0.00287 156 20 H 1S 0.00038 0.00389 0.00136 -0.00062 -0.00044 157 2S 0.00127 0.00845 0.00241 -0.00078 -0.00158 158 21 H 1S -0.00300 -0.00782 0.00035 -0.00029 -0.00032 159 2S 0.00017 -0.01053 0.00134 -0.00047 -0.00133 160 22 O 1S 0.00172 -0.00038 -0.00011 0.00001 0.00008 161 2S -0.00463 0.00061 0.00039 -0.00012 -0.00030 162 2PX -0.00574 0.00654 -0.00058 0.00045 0.00016 163 2PY -0.00788 0.00618 0.00000 -0.00020 -0.00044 164 2PZ 0.00517 0.00344 -0.00092 0.00033 0.00053 165 3S -0.00555 0.00331 0.00014 0.00006 -0.00011 166 3PX -0.00439 0.00569 -0.00048 0.00042 0.00002 167 3PY -0.00598 0.00458 -0.00011 -0.00023 -0.00010 168 3PZ 0.00392 0.00403 -0.00081 0.00033 0.00037 169 4XX 0.00019 -0.00023 0.00003 -0.00003 0.00003 170 4YY -0.00057 0.00005 0.00004 -0.00003 -0.00004 171 4ZZ 0.00031 -0.00016 0.00007 -0.00003 -0.00006 172 4XY -0.00009 0.00011 -0.00005 0.00003 0.00003 173 4XZ 0.00026 -0.00008 -0.00002 0.00001 0.00001 174 4YZ 0.00003 -0.00001 0.00005 -0.00004 -0.00002 175 23 O 1S -0.00393 0.00017 0.00050 -0.00002 -0.00035 176 2S 0.00852 -0.00041 -0.00096 0.00017 0.00085 177 2PX 0.01609 0.02100 -0.00466 0.00196 0.00403 178 2PY 0.00365 0.00732 -0.00041 -0.00047 -0.00049 179 2PZ 0.00753 0.03872 -0.00284 0.00139 0.00259 180 3S 0.01505 -0.00409 -0.00305 0.00000 0.00216 181 3PX 0.01186 0.01549 -0.00405 0.00153 0.00324 182 3PY 0.00185 0.00514 -0.00008 -0.00027 -0.00050 183 3PZ 0.00797 0.02940 -0.00276 0.00145 0.00224 184 4XX -0.00032 0.00081 0.00026 -0.00006 -0.00013 185 4YY -0.00052 -0.00018 0.00005 0.00004 0.00001 186 4ZZ 0.00003 0.00022 -0.00003 0.00002 0.00000 187 4XY -0.00081 -0.00057 0.00018 -0.00007 -0.00016 188 4XZ -0.00009 0.00006 0.00012 -0.00002 -0.00009 189 4YZ -0.00005 -0.00144 0.00002 0.00000 -0.00006 81 82 83 84 85 81 4XY 0.00088 82 4XZ 0.00052 0.00075 83 4YZ -0.00002 -0.00012 0.00093 84 10 H 1S -0.00040 0.00149 -0.01017 0.21600 85 2S -0.00121 0.00023 -0.00935 0.17997 0.17433 86 11 H 1S 0.00927 0.00900 0.00337 -0.02492 -0.05567 87 2S 0.00842 0.00806 0.00346 -0.05040 -0.06341 88 12 C 1S 0.00025 0.00007 -0.00015 0.00779 0.00888 89 2S -0.00024 -0.00026 0.00012 -0.01967 -0.01988 90 2PX -0.01113 -0.00051 -0.00061 0.00477 0.01569 91 2PY 0.00020 0.00091 -0.00023 -0.02939 -0.05578 92 2PZ -0.00059 0.00006 -0.01138 0.02208 0.03787 93 3S -0.00015 -0.00043 0.00057 -0.02395 -0.01487 94 3PX -0.00577 -0.00070 -0.00027 0.00125 0.00735 95 3PY 0.00040 0.00122 0.00011 -0.01644 -0.02244 96 3PZ -0.00005 0.00024 -0.00525 0.01654 0.02271 97 4XX -0.00030 -0.00001 -0.00040 0.00176 0.00410 98 4YY 0.00009 0.00009 -0.00006 0.00198 -0.00145 99 4ZZ 0.00014 -0.00002 0.00049 -0.00106 -0.00102 100 4XY 0.00070 0.00045 0.00010 -0.00105 -0.00161 101 4XZ -0.00045 -0.00004 0.00008 -0.00032 0.00009 102 4YZ 0.00010 -0.00008 0.00081 -0.00799 -0.00790 103 13 H 1S 0.00105 -0.00032 0.00799 -0.02861 -0.03352 104 2S 0.00161 0.00009 0.00790 -0.03352 -0.04025 105 14 H 1S -0.00739 -0.00125 -0.00335 0.01647 0.03363 106 2S -0.00693 -0.00134 -0.00364 0.02911 0.04538 107 15 C 1S 0.00003 -0.00014 0.00001 0.00032 -0.00050 108 2S -0.00002 0.00021 -0.00010 -0.00085 0.00186 109 2PX 0.00002 0.00037 -0.00021 -0.00206 0.00051 110 2PY 0.00032 0.00044 0.00010 -0.00340 -0.00101 111 2PZ -0.00006 -0.00027 0.00000 0.00260 -0.00021 112 3S -0.00003 0.00046 -0.00017 -0.00175 0.00228 113 3PX 0.00000 0.00005 -0.00003 -0.00238 -0.00191 114 3PY 0.00032 0.00031 0.00011 -0.00355 -0.00315 115 3PZ -0.00006 -0.00041 0.00023 0.00360 0.00554 116 4XX 0.00000 -0.00008 0.00004 0.00046 0.00071 117 4YY 0.00000 0.00004 0.00002 -0.00031 -0.00007 118 4ZZ 0.00000 0.00004 -0.00006 -0.00010 -0.00079 119 4XY -0.00003 0.00000 0.00001 0.00047 0.00118 120 4XZ 0.00000 -0.00001 0.00001 -0.00007 -0.00011 121 4YZ -0.00001 -0.00004 0.00003 0.00027 0.00106 122 16 C 1S -0.00041 -0.00074 -0.00007 0.00560 0.00225 123 2S 0.00076 0.00167 0.00038 -0.01073 -0.00494 124 2PX 0.00078 0.00244 -0.00058 -0.02107 -0.01983 125 2PY 0.00055 0.00079 -0.00038 -0.00838 0.00004 126 2PZ 0.00024 0.00104 -0.00108 -0.00766 -0.02340 127 3S 0.00148 0.00188 0.00097 -0.03138 -0.02351 128 3PX 0.00010 0.00151 -0.00039 -0.00870 -0.01017 129 3PY 0.00074 0.00140 0.00053 -0.01768 -0.01765 130 3PZ 0.00069 0.00122 -0.00069 -0.00736 -0.01194 131 4XX -0.00014 -0.00015 -0.00011 0.00062 -0.00146 132 4YY 0.00000 0.00006 0.00005 -0.00027 0.00033 133 4ZZ 0.00006 -0.00003 0.00000 0.00005 0.00086 134 4XY -0.00003 0.00000 0.00003 -0.00054 -0.00068 135 4XZ -0.00001 -0.00002 -0.00004 -0.00135 -0.00275 136 4YZ -0.00008 -0.00013 0.00001 0.00052 -0.00084 137 17 C 1S -0.00001 -0.00024 0.00004 -0.00115 -0.00294 138 2S -0.00017 0.00035 -0.00007 0.00135 0.00495 139 2PX 0.00014 0.00177 -0.00057 0.00121 0.01094 140 2PY 0.00033 0.00015 0.00098 -0.00116 -0.00425 141 2PZ 0.00055 0.00112 -0.00037 0.00332 0.01178 142 3S -0.00078 0.00156 -0.00092 0.00825 0.01209 143 3PX 0.00059 0.00110 -0.00035 0.00183 0.01152 144 3PY 0.00063 0.00030 0.00092 -0.00614 -0.01207 145 3PZ -0.00012 0.00111 -0.00029 0.00324 0.00808 146 4XX 0.00012 -0.00002 -0.00003 0.00039 0.00064 147 4YY -0.00003 0.00004 0.00003 -0.00047 -0.00063 148 4ZZ -0.00005 -0.00008 0.00002 0.00004 -0.00006 149 4XY 0.00006 0.00009 -0.00005 -0.00090 -0.00122 150 4XZ 0.00001 0.00001 0.00000 0.00026 0.00055 151 4YZ 0.00001 0.00009 -0.00009 -0.00062 -0.00115 152 18 H 1S -0.00003 -0.00036 0.00021 0.00167 0.00239 153 2S -0.00005 -0.00075 0.00040 0.00247 0.00286 154 19 H 1S 0.00055 0.00099 0.00022 -0.00289 0.01297 155 2S 0.00005 0.00005 -0.00053 0.01711 0.03372 156 20 H 1S -0.00035 0.00006 -0.00025 -0.00246 -0.00399 157 2S 0.00002 0.00012 0.00043 -0.00974 -0.01735 158 21 H 1S 0.00000 0.00013 -0.00025 -0.00002 -0.00284 159 2S 0.00007 0.00033 -0.00046 -0.00306 -0.01091 160 22 O 1S -0.00018 0.00001 -0.00005 0.00075 0.00087 161 2S 0.00041 0.00003 -0.00003 -0.00153 -0.00203 162 2PX 0.00040 -0.00074 0.00015 -0.00108 -0.00527 163 2PY 0.00005 -0.00021 -0.00010 -0.00119 0.00151 164 2PZ -0.00015 -0.00043 0.00048 -0.00062 -0.00528 165 3S 0.00126 -0.00011 0.00072 -0.00568 -0.00446 166 3PX 0.00041 -0.00065 0.00030 -0.00257 -0.00619 167 3PY 0.00009 -0.00022 -0.00002 -0.00037 0.00246 168 3PZ -0.00027 -0.00050 0.00030 0.00011 -0.00475 169 4XX -0.00002 0.00003 -0.00004 0.00032 0.00059 170 4YY -0.00001 0.00002 -0.00005 0.00012 0.00022 171 4ZZ -0.00002 0.00000 -0.00005 0.00004 -0.00048 172 4XY 0.00003 -0.00003 0.00001 0.00003 -0.00012 173 4XZ -0.00002 0.00001 0.00001 0.00008 0.00015 174 4YZ 0.00000 0.00002 -0.00001 -0.00010 -0.00020 175 23 O 1S 0.00018 0.00016 -0.00006 -0.00244 -0.00140 176 2S -0.00032 -0.00024 0.00018 0.00415 0.00216 177 2PX -0.00041 -0.00147 0.00062 0.01492 0.02742 178 2PY -0.00003 -0.00040 0.00048 -0.00162 -0.00406 179 2PZ -0.00015 -0.00075 0.00133 0.00400 0.02762 180 3S -0.00120 -0.00098 -0.00017 0.01954 0.01452 181 3PX -0.00049 -0.00119 0.00035 0.01454 0.02441 182 3PY 0.00005 -0.00023 0.00031 -0.00239 -0.00419 183 3PZ -0.00003 -0.00070 0.00117 0.00247 0.02001 184 4XX 0.00006 0.00008 0.00002 -0.00118 -0.00093 185 4YY 0.00000 0.00002 0.00002 -0.00057 -0.00010 186 4ZZ 0.00001 -0.00003 0.00004 -0.00054 -0.00031 187 4XY 0.00002 0.00005 -0.00002 -0.00069 -0.00094 188 4XZ 0.00001 0.00001 -0.00001 -0.00032 -0.00061 189 4YZ -0.00001 0.00000 -0.00003 0.00005 -0.00100 86 87 88 89 90 86 11 H 1S 0.21404 87 2S 0.17436 0.16534 88 12 C 1S 0.00852 0.01135 2.05115 89 2S -0.02103 -0.02444 -0.05361 0.30652 90 2PX -0.02097 -0.02963 -0.00133 0.00037 0.39666 91 2PY -0.02620 -0.05048 0.00127 0.00120 -0.00231 92 2PZ -0.01110 -0.02455 0.00062 0.00120 0.00649 93 3S -0.03283 -0.04053 -0.19024 0.28651 -0.03195 94 3PX -0.01852 -0.02196 0.00149 0.00353 0.18779 95 3PY -0.01113 -0.01664 -0.00041 -0.00368 -0.00914 96 3PZ -0.00304 -0.01157 0.00095 -0.00435 -0.00085 97 4XX -0.00127 -0.00072 -0.01674 -0.00252 0.00968 98 4YY 0.00262 -0.00058 -0.01539 -0.00534 -0.00101 99 4ZZ 0.00140 0.00308 -0.01741 -0.00107 -0.00429 100 4XY 0.00739 0.00693 0.00110 -0.00207 -0.01297 101 4XZ -0.00125 -0.00134 -0.00077 0.00193 0.01517 102 4YZ 0.00335 0.00364 -0.00087 0.00158 -0.00097 103 13 H 1S 0.01647 0.02911 -0.05206 0.10034 -0.02446 104 2S 0.03363 0.04538 -0.00589 0.02010 -0.02789 105 14 H 1S -0.03163 -0.03405 -0.05153 0.10010 0.23313 106 2S -0.03405 -0.03094 -0.00653 0.02099 0.21097 107 15 C 1S -0.00031 -0.00120 -0.00050 0.00072 -0.00123 108 2S 0.00105 0.00378 0.00125 -0.00252 0.00340 109 2PX 0.00242 0.00918 0.00154 -0.00266 0.00328 110 2PY 0.00420 0.00611 -0.00171 0.00228 -0.00572 111 2PZ -0.00261 -0.00021 -0.00016 0.00005 -0.00195 112 3S 0.00206 0.00800 0.00261 -0.00512 0.00896 113 3PX 0.00077 -0.00139 -0.00080 0.00210 -0.00120 114 3PY 0.00464 0.00671 -0.00059 0.00136 -0.00487 115 3PZ -0.00496 -0.00879 -0.00061 0.00082 -0.00361 116 4XX -0.00070 -0.00269 -0.00037 0.00088 -0.00103 117 4YY 0.00027 0.00045 0.00012 -0.00037 0.00039 118 4ZZ 0.00052 0.00215 0.00018 -0.00042 0.00069 119 4XY -0.00055 -0.00105 -0.00010 -0.00010 0.00034 120 4XZ 0.00009 -0.00028 -0.00004 -0.00002 0.00008 121 4YZ -0.00047 -0.00082 0.00000 0.00018 0.00017 122 16 C 1S -0.00662 -0.00856 -0.00147 0.00288 -0.00345 123 2S 0.01281 0.01772 0.00216 -0.00502 0.00572 124 2PX 0.02882 0.06543 0.00951 -0.01924 0.02347 125 2PY 0.01030 0.01898 0.00004 -0.00009 -0.00268 126 2PZ 0.01918 0.04301 0.00802 -0.01750 0.01990 127 3S 0.03016 0.04597 0.00836 -0.01224 0.02107 128 3PX 0.01474 0.03531 0.00684 -0.01836 0.02169 129 3PY 0.01888 0.02790 0.00003 -0.00215 -0.00438 130 3PZ 0.01982 0.03930 0.00723 -0.01045 0.01415 131 4XX -0.00147 -0.00035 -0.00010 0.00008 -0.00053 132 4YY 0.00012 0.00015 0.00000 0.00020 0.00044 133 4ZZ 0.00003 -0.00124 -0.00047 0.00086 -0.00098 134 4XY 0.00014 -0.00024 -0.00011 0.00063 -0.00102 135 4XZ 0.00094 0.00234 0.00025 -0.00036 0.00023 136 4YZ -0.00095 -0.00230 -0.00021 0.00043 -0.00102 137 17 C 1S -0.00012 -0.00080 -0.00282 0.00429 -0.00906 138 2S -0.00034 0.00036 0.00530 -0.00872 0.01963 139 2PX 0.00832 0.02881 0.00767 -0.02177 0.02853 140 2PY -0.00071 -0.00598 -0.00347 0.00703 -0.01209 141 2PZ 0.00548 0.02658 0.00189 -0.00371 0.01223 142 3S 0.00218 0.00806 0.00796 -0.01998 0.04015 143 3PX 0.00535 0.02057 0.00606 -0.00665 0.00955 144 3PY 0.00646 0.00280 -0.00510 0.00814 -0.02404 145 3PZ 0.00554 0.01913 0.00170 -0.01192 0.02449 146 4XX -0.00016 0.00090 -0.00112 0.00193 -0.00476 147 4YY 0.00037 0.00022 0.00020 -0.00096 0.00146 148 4ZZ -0.00038 -0.00168 -0.00020 -0.00010 0.00069 149 4XY 0.00126 0.00296 0.00013 -0.00022 0.00048 150 4XZ -0.00027 -0.00026 0.00002 -0.00014 -0.00043 151 4YZ 0.00132 0.00265 0.00081 -0.00141 0.00193 152 18 H 1S -0.00315 -0.01202 -0.00161 0.00346 -0.00432 153 2S -0.00621 -0.02294 -0.00380 0.00821 -0.01105 154 19 H 1S 0.00413 0.00470 -0.00066 0.00220 -0.00079 155 2S -0.01031 -0.01673 -0.00224 0.00626 -0.00144 156 20 H 1S 0.00313 0.00106 0.00473 -0.01028 0.01448 157 2S 0.01018 0.00771 0.00063 -0.00562 0.00183 158 21 H 1S 0.00147 0.00858 0.00091 -0.00183 0.00230 159 2S 0.00573 0.01584 0.00033 -0.00042 0.00176 160 22 O 1S -0.00077 -0.00186 0.00064 -0.00193 0.00414 161 2S 0.00248 0.00570 -0.00176 0.00366 -0.00772 162 2PX -0.00216 -0.01263 -0.00403 0.01289 -0.01998 163 2PY 0.00012 0.00373 0.00155 0.00305 0.00016 164 2PZ -0.00373 -0.02050 -0.00060 -0.00016 -0.00691 165 3S 0.00387 0.00791 -0.00204 0.01350 -0.03286 166 3PX -0.00165 -0.01032 -0.00294 0.01178 -0.02031 167 3PY -0.00063 0.00250 0.00148 0.00235 -0.00209 168 3PZ -0.00386 -0.01889 -0.00117 0.00057 -0.00403 169 4XX 0.00007 0.00020 0.00011 -0.00083 0.00175 170 4YY 0.00014 0.00048 -0.00011 -0.00040 0.00054 171 4ZZ 0.00022 0.00009 -0.00029 -0.00036 0.00021 172 4XY -0.00010 -0.00051 -0.00011 0.00077 -0.00099 173 4XZ -0.00007 -0.00021 -0.00009 -0.00010 0.00046 174 4YZ 0.00022 0.00011 0.00007 -0.00040 0.00031 175 23 O 1S 0.00273 0.00418 0.00001 0.00064 -0.00034 176 2S -0.00508 -0.00822 0.00015 -0.00146 0.00140 177 2PX -0.02055 -0.05011 -0.00445 0.00827 -0.00958 178 2PY 0.00018 0.00079 0.00088 0.00102 0.00093 179 2PZ -0.01206 -0.03541 -0.00385 0.00808 -0.00853 180 3S -0.02108 -0.02806 -0.00038 -0.00485 0.00351 181 3PX -0.01922 -0.04218 -0.00405 0.00661 -0.00788 182 3PY 0.00158 0.00169 0.00054 0.00140 0.00137 183 3PZ -0.00950 -0.03072 -0.00406 0.00893 -0.00970 184 4XX 0.00136 0.00184 0.00023 -0.00036 0.00052 185 4YY 0.00023 0.00045 0.00008 0.00001 0.00017 186 4ZZ 0.00012 0.00006 -0.00005 0.00035 -0.00016 187 4XY 0.00079 0.00202 0.00014 -0.00018 0.00023 188 4XZ 0.00048 0.00064 0.00001 0.00003 0.00002 189 4YZ 0.00005 0.00039 0.00000 -0.00002 -0.00014 91 92 93 94 95 91 2PY 0.38323 92 2PZ 0.00316 0.39949 93 3S 0.00217 0.02233 0.32373 94 3PX -0.00202 0.00483 -0.01636 0.09297 95 3PY 0.17346 -0.00027 0.00064 -0.00427 0.08647 96 3PZ 0.00159 0.17746 0.01082 -0.00154 -0.00037 97 4XX -0.00854 0.01359 -0.00064 0.00504 -0.00320 98 4YY 0.01551 0.00045 -0.00522 -0.00065 0.00595 99 4ZZ -0.01054 -0.01669 -0.00056 -0.00222 -0.00452 100 4XY 0.00023 -0.00087 -0.00178 -0.00630 0.00086 101 4XZ -0.00018 -0.00316 0.00069 0.00694 -0.00062 102 4YZ -0.00024 -0.01424 0.00149 -0.00056 -0.00015 103 13 H 1S -0.08973 -0.25006 0.08369 -0.01210 -0.04105 104 2S -0.07900 -0.23139 0.00272 -0.01552 -0.03525 105 14 H 1S -0.08014 0.09896 0.08407 0.11313 -0.04157 106 2S -0.06618 0.08879 0.00466 0.10196 -0.03101 107 15 C 1S -0.00126 0.00031 0.00435 -0.00141 -0.00143 108 2S 0.00219 -0.00057 -0.01041 0.00228 0.00414 109 2PX 0.00234 0.00015 -0.01860 0.00183 0.00674 110 2PY -0.00213 -0.00242 0.01405 -0.00667 -0.00264 111 2PZ -0.00044 -0.00434 -0.00166 -0.00139 0.00023 112 3S 0.00823 -0.00378 -0.01775 0.00459 0.00902 113 3PX 0.00162 0.00483 0.00293 -0.00020 0.00047 114 3PY -0.00139 -0.00302 -0.00094 -0.00137 -0.00281 115 3PZ 0.00064 -0.00273 0.00635 -0.00204 -0.00048 116 4XX -0.00025 0.00042 0.00336 -0.00019 -0.00089 117 4YY -0.00001 0.00033 0.00022 -0.00023 -0.00006 118 4ZZ -0.00003 -0.00072 -0.00327 0.00055 0.00064 119 4XY 0.00019 0.00018 0.00169 -0.00040 0.00054 120 4XZ -0.00025 0.00028 0.00121 -0.00015 -0.00047 121 4YZ 0.00019 -0.00010 -0.00112 0.00082 0.00025 122 16 C 1S 0.00187 0.00258 0.00537 -0.00029 0.00111 123 2S -0.00241 -0.00295 -0.00578 -0.00007 -0.00046 124 2PX -0.00794 -0.01053 -0.07121 0.00992 -0.00241 125 2PY 0.00006 -0.00059 -0.00957 -0.00051 0.00512 126 2PZ -0.00646 -0.01228 -0.05797 0.00389 0.00428 127 3S -0.00865 -0.01815 -0.02963 0.00380 -0.00863 128 3PX -0.00265 -0.01077 -0.04830 0.00683 0.00202 129 3PY 0.00229 -0.00639 -0.01516 -0.00112 0.00688 130 3PZ -0.01072 -0.00845 -0.04243 0.00411 -0.00097 131 4XX 0.00021 -0.00045 -0.00159 -0.00057 0.00036 132 4YY 0.00038 0.00045 -0.00019 0.00071 0.00028 133 4ZZ -0.00006 0.00082 0.00257 -0.00045 -0.00045 134 4XY -0.00043 -0.00013 0.00072 -0.00025 -0.00112 135 4XZ -0.00046 -0.00011 -0.00285 0.00032 -0.00107 136 4YZ 0.00042 0.00011 0.00142 -0.00083 -0.00020 137 17 C 1S -0.00138 -0.00461 0.01480 -0.00891 -0.00357 138 2S 0.00339 0.00879 -0.02926 0.01556 0.00582 139 2PX 0.00154 0.00615 -0.02926 0.00537 0.02111 140 2PY -0.00467 -0.00910 0.02634 -0.00806 -0.00950 141 2PZ -0.00528 -0.00879 -0.02021 0.01457 0.00533 142 3S 0.00868 0.02998 -0.03592 0.02395 0.01971 143 3PX -0.00322 0.00131 -0.01618 0.00211 0.01008 144 3PY -0.00415 -0.01474 0.01482 -0.01033 -0.00401 145 3PZ -0.00399 -0.00553 -0.02300 0.01401 0.00758 146 4XX -0.00028 -0.00072 0.00006 -0.00132 0.00019 147 4YY 0.00045 -0.00008 -0.00008 -0.00013 0.00015 148 4ZZ 0.00045 0.00035 0.00187 0.00029 -0.00027 149 4XY -0.00023 -0.00059 -0.00202 0.00018 -0.00059 150 4XZ 0.00014 0.00087 0.00168 -0.00055 0.00079 151 4YZ -0.00024 0.00061 -0.00454 0.00043 0.00078 152 18 H 1S -0.00059 0.00197 0.01716 -0.00140 -0.00453 153 2S -0.00185 0.00603 0.03354 -0.00441 -0.00889 154 19 H 1S -0.00164 0.00356 0.00824 0.00195 -0.00038 155 2S -0.00417 0.01261 0.02064 0.00358 -0.00127 156 20 H 1S 0.00276 0.00624 -0.02357 0.00425 0.00589 157 2S -0.00414 -0.01446 -0.01602 -0.00306 -0.00169 158 21 H 1S 0.00000 -0.00341 -0.01359 0.00162 0.00300 159 2S -0.00445 0.00077 -0.01444 0.00156 -0.00017 160 22 O 1S 0.00136 0.00133 -0.00161 0.00119 0.00393 161 2S -0.00301 -0.00112 -0.00383 0.00055 -0.00852 162 2PX -0.00289 -0.00121 0.02139 -0.00144 -0.01609 163 2PY 0.00235 -0.00320 -0.04255 0.01661 0.00365 164 2PZ 0.00119 0.00938 0.04311 -0.01323 -0.00753 165 3S -0.00843 -0.01486 0.01906 -0.01657 -0.01505 166 3PX -0.00157 -0.00386 0.02119 -0.00603 -0.01186 167 3PY 0.00060 -0.00347 -0.02861 0.00979 0.00185 168 3PZ 0.00125 0.00927 0.03298 -0.00801 -0.00797 169 4XX 0.00010 0.00099 -0.00092 0.00107 0.00032 170 4YY 0.00023 0.00054 -0.00337 0.00111 0.00052 171 4ZZ -0.00013 0.00100 -0.00053 -0.00004 -0.00003 172 4XY -0.00042 -0.00011 0.00078 0.00006 -0.00081 173 4XZ 0.00006 0.00004 0.00109 -0.00001 0.00009 174 4YZ -0.00002 0.00041 0.00068 -0.00032 -0.00005 175 23 O 1S -0.00026 -0.00049 -0.00425 0.00121 -0.00172 176 2S 0.00007 0.00058 0.01043 -0.00321 0.00463 177 2PX 0.00576 0.00505 0.04159 -0.00469 0.00574 178 2PY -0.00276 -0.00171 -0.01333 0.00930 -0.00788 179 2PZ 0.00256 0.00623 0.03618 -0.00170 -0.00517 180 3S 0.00365 0.00458 0.01263 -0.00274 0.00555 181 3PX 0.00664 0.00575 0.03327 -0.00320 0.00439 182 3PY -0.00180 -0.00081 -0.00879 0.00709 -0.00598 183 3PZ 0.00195 0.00540 0.03584 -0.00268 -0.00393 184 4XX -0.00043 -0.00041 -0.00100 0.00015 -0.00019 185 4YY 0.00004 -0.00027 0.00005 -0.00019 0.00057 186 4ZZ -0.00031 -0.00001 0.00059 0.00019 -0.00031 187 4XY -0.00004 -0.00008 -0.00158 0.00022 -0.00009 188 4XZ -0.00011 0.00004 -0.00062 0.00010 -0.00026 189 4YZ 0.00004 -0.00014 -0.00032 -0.00014 0.00003 96 97 98 99 100 96 3PZ 0.08271 97 4XX 0.00536 0.00153 98 4YY 0.00045 -0.00038 0.00127 99 4ZZ -0.00689 -0.00058 -0.00033 0.00155 100 4XY -0.00023 -0.00036 0.00020 0.00014 0.00088 101 4XZ -0.00156 0.00030 -0.00004 -0.00018 -0.00052 102 4YZ -0.00661 -0.00044 -0.00014 0.00057 -0.00002 103 13 H 1S -0.11151 -0.00846 -0.00538 0.01400 0.00040 104 2S -0.09960 -0.00909 -0.00363 0.01435 0.00121 105 14 H 1S 0.03866 0.01137 -0.00571 -0.00523 -0.00927 106 2S 0.03305 0.01196 -0.00453 -0.00596 -0.00842 107 15 C 1S 0.00029 -0.00013 -0.00003 0.00000 -0.00003 108 2S -0.00005 0.00034 -0.00015 -0.00003 0.00002 109 2PX -0.00225 0.00069 -0.00023 -0.00040 -0.00002 110 2PY -0.00127 -0.00076 -0.00011 0.00028 0.00032 111 2PZ -0.00602 -0.00068 -0.00005 0.00037 0.00006 112 3S -0.00191 0.00058 -0.00022 -0.00026 0.00003 113 3PX 0.00334 0.00017 0.00021 -0.00035 0.00000 114 3PY -0.00266 -0.00069 0.00012 0.00055 0.00032 115 3PZ 0.00138 -0.00120 0.00021 0.00100 0.00006 116 4XX 0.00137 -0.00018 0.00010 0.00015 0.00000 117 4YY 0.00035 0.00006 -0.00003 -0.00004 0.00000 118 4ZZ -0.00178 0.00012 -0.00006 -0.00010 0.00000 119 4XY -0.00047 0.00009 -0.00005 -0.00012 -0.00003 120 4XZ 0.00038 0.00001 -0.00001 0.00000 0.00000 121 4YZ -0.00109 0.00013 -0.00003 -0.00009 -0.00001 122 16 C 1S 0.00191 -0.00015 -0.00001 -0.00027 0.00001 123 2S -0.00199 0.00014 -0.00002 0.00057 0.00017 124 2PX -0.01338 0.00216 -0.00135 -0.00004 -0.00014 125 2PY 0.00238 0.00130 -0.00089 -0.00029 0.00033 126 2PZ -0.01363 0.00081 -0.00064 0.00025 -0.00055 127 3S -0.01112 0.00005 0.00021 0.00039 0.00078 128 3PX -0.00968 0.00079 -0.00064 0.00053 -0.00059 129 3PY -0.00377 -0.00005 -0.00069 0.00089 0.00063 130 3PZ -0.00876 0.00097 -0.00082 0.00009 0.00012 131 4XX -0.00028 -0.00007 0.00003 -0.00001 -0.00012 132 4YY 0.00005 0.00008 -0.00002 -0.00004 0.00003 133 4ZZ 0.00081 -0.00008 0.00002 0.00005 0.00005 134 4XY 0.00014 -0.00034 0.00013 0.00023 0.00006 135 4XZ -0.00056 -0.00009 0.00005 0.00006 -0.00001 136 4YZ 0.00043 -0.00039 0.00016 0.00020 0.00001 137 17 C 1S -0.00379 -0.00134 0.00011 0.00044 0.00041 138 2S 0.00553 0.00210 -0.00032 -0.00091 -0.00076 139 2PX 0.00129 0.00798 -0.00331 -0.00472 -0.00078 140 2PY -0.01046 -0.00209 0.00077 0.00113 0.00055 141 2PZ -0.01494 0.00620 -0.00229 -0.00328 -0.00024 142 3S 0.01136 0.00526 -0.00183 -0.00262 -0.00148 143 3PX 0.00054 0.00449 -0.00226 -0.00249 -0.00010 144 3PY -0.00729 -0.00260 0.00016 0.00241 0.00074 145 3PZ -0.00851 0.00461 -0.00180 -0.00212 -0.00069 146 4XX -0.00203 0.00011 -0.00009 -0.00014 0.00014 147 4YY 0.00025 -0.00009 0.00008 0.00002 0.00000 148 4ZZ 0.00152 -0.00007 0.00007 0.00009 -0.00006 149 4XY -0.00083 -0.00009 -0.00004 0.00011 -0.00003 150 4XZ -0.00064 0.00039 -0.00014 -0.00034 0.00001 151 4YZ 0.00013 0.00010 -0.00009 -0.00001 -0.00008 152 18 H 1S 0.00619 -0.00076 0.00041 0.00057 0.00003 153 2S 0.01146 -0.00152 0.00085 0.00091 0.00005 154 19 H 1S 0.00389 0.00136 -0.00062 -0.00044 0.00035 155 2S 0.00845 0.00241 -0.00078 -0.00158 -0.00002 156 20 H 1S 0.01183 -0.00021 0.00006 0.00055 -0.00055 157 2S 0.00291 -0.00285 0.00052 0.00287 -0.00005 158 21 H 1S -0.00782 0.00035 -0.00029 -0.00032 0.00000 159 2S -0.01053 0.00134 -0.00047 -0.00133 -0.00007 160 22 O 1S 0.00017 0.00050 -0.00002 -0.00035 -0.00018 161 2S -0.00041 -0.00096 0.00017 0.00085 0.00032 162 2PX 0.02100 -0.00466 0.00196 0.00403 0.00041 163 2PY -0.00732 0.00041 0.00047 0.00049 -0.00003 164 2PZ 0.03872 -0.00284 0.00139 0.00259 0.00015 165 3S -0.00409 -0.00305 0.00000 0.00216 0.00120 166 3PX 0.01549 -0.00405 0.00153 0.00324 0.00049 167 3PY -0.00514 0.00008 0.00027 0.00050 0.00005 168 3PZ 0.02940 -0.00276 0.00145 0.00224 0.00003 169 4XX 0.00081 0.00026 -0.00006 -0.00013 -0.00006 170 4YY -0.00018 0.00005 0.00004 0.00001 0.00000 171 4ZZ 0.00022 -0.00003 0.00002 0.00000 -0.00001 172 4XY 0.00057 -0.00018 0.00007 0.00016 0.00002 173 4XZ 0.00006 0.00012 -0.00002 -0.00009 -0.00001 174 4YZ 0.00144 -0.00002 0.00000 0.00006 -0.00001 175 23 O 1S -0.00038 -0.00011 0.00001 0.00008 0.00018 176 2S 0.00061 0.00039 -0.00012 -0.00030 -0.00041 177 2PX 0.00654 -0.00058 0.00045 0.00016 -0.00040 178 2PY -0.00618 0.00000 0.00020 0.00044 0.00005 179 2PZ 0.00344 -0.00092 0.00033 0.00053 0.00015 180 3S 0.00331 0.00014 0.00006 -0.00011 -0.00126 181 3PX 0.00569 -0.00048 0.00042 0.00002 -0.00041 182 3PY -0.00458 0.00011 0.00023 0.00010 0.00009 183 3PZ 0.00403 -0.00081 0.00033 0.00037 0.00027 184 4XX -0.00023 0.00003 -0.00003 0.00003 0.00002 185 4YY 0.00005 0.00004 -0.00003 -0.00004 0.00001 186 4ZZ -0.00016 0.00007 -0.00003 -0.00006 0.00002 187 4XY -0.00011 0.00005 -0.00003 -0.00003 0.00003 188 4XZ -0.00008 -0.00002 0.00001 0.00001 0.00002 189 4YZ 0.00001 -0.00005 0.00004 0.00002 0.00000 101 102 103 104 105 101 4XZ 0.00075 102 4YZ 0.00012 0.00093 103 13 H 1S 0.00149 0.01017 0.21600 104 2S 0.00023 0.00935 0.17997 0.17433 105 14 H 1S 0.00900 -0.00337 -0.02492 -0.05567 0.21404 106 2S 0.00806 -0.00346 -0.05040 -0.06341 0.17436 107 15 C 1S -0.00014 -0.00001 0.00032 -0.00050 -0.00031 108 2S 0.00021 0.00010 -0.00085 0.00186 0.00105 109 2PX 0.00037 0.00021 -0.00206 0.00051 0.00242 110 2PY -0.00044 0.00010 0.00340 0.00101 -0.00420 111 2PZ -0.00027 0.00000 0.00260 -0.00021 -0.00261 112 3S 0.00046 0.00017 -0.00175 0.00228 0.00206 113 3PX 0.00005 0.00003 -0.00238 -0.00191 0.00077 114 3PY -0.00031 0.00011 0.00355 0.00315 -0.00464 115 3PZ -0.00041 -0.00023 0.00360 0.00554 -0.00496 116 4XX -0.00008 -0.00004 0.00046 0.00071 -0.00070 117 4YY 0.00004 -0.00002 -0.00031 -0.00007 0.00027 118 4ZZ 0.00004 0.00006 -0.00010 -0.00079 0.00052 119 4XY 0.00000 0.00001 -0.00047 -0.00118 0.00055 120 4XZ -0.00001 -0.00001 -0.00007 -0.00011 0.00009 121 4YZ 0.00004 0.00003 -0.00027 -0.00106 0.00047 122 16 C 1S -0.00024 -0.00004 -0.00115 -0.00294 -0.00012 123 2S 0.00035 0.00007 0.00135 0.00495 -0.00034 124 2PX 0.00177 0.00057 0.00121 0.01094 0.00832 125 2PY -0.00015 0.00098 0.00116 0.00425 0.00071 126 2PZ 0.00112 0.00037 0.00332 0.01178 0.00548 127 3S 0.00156 0.00092 0.00825 0.01209 0.00218 128 3PX 0.00110 0.00035 0.00183 0.01152 0.00535 129 3PY -0.00030 0.00092 0.00614 0.01207 -0.00646 130 3PZ 0.00111 0.00029 0.00324 0.00808 0.00554 131 4XX -0.00002 0.00003 0.00039 0.00064 -0.00016 132 4YY 0.00004 -0.00003 -0.00047 -0.00063 0.00037 133 4ZZ -0.00008 -0.00002 0.00004 -0.00006 -0.00038 134 4XY -0.00009 -0.00005 0.00090 0.00122 -0.00126 135 4XZ 0.00001 0.00000 0.00026 0.00055 -0.00027 136 4YZ -0.00009 -0.00009 0.00062 0.00115 -0.00132 137 17 C 1S -0.00074 0.00007 0.00560 0.00225 -0.00662 138 2S 0.00167 -0.00038 -0.01073 -0.00494 0.01281 139 2PX 0.00244 0.00058 -0.02107 -0.01983 0.02882 140 2PY -0.00079 -0.00038 0.00838 -0.00004 -0.01030 141 2PZ 0.00104 0.00108 -0.00766 -0.02340 0.01918 142 3S 0.00188 -0.00097 -0.03138 -0.02351 0.03016 143 3PX 0.00151 0.00039 -0.00870 -0.01017 0.01474 144 3PY -0.00140 0.00053 0.01768 0.01765 -0.01888 145 3PZ 0.00122 0.00069 -0.00736 -0.01194 0.01982 146 4XX -0.00015 0.00011 0.00062 -0.00146 -0.00147 147 4YY 0.00006 -0.00005 -0.00027 0.00033 0.00012 148 4ZZ -0.00003 0.00000 0.00005 0.00086 0.00003 149 4XY 0.00000 0.00003 0.00054 0.00068 -0.00014 150 4XZ -0.00002 0.00004 -0.00135 -0.00275 0.00094 151 4YZ 0.00013 0.00001 -0.00052 0.00084 0.00095 152 18 H 1S -0.00036 -0.00021 0.00167 0.00239 -0.00315 153 2S -0.00075 -0.00040 0.00247 0.00286 -0.00621 154 19 H 1S 0.00006 0.00025 -0.00246 -0.00399 0.00313 155 2S 0.00012 -0.00043 -0.00974 -0.01735 0.01018 156 20 H 1S 0.00099 -0.00022 -0.00289 0.01297 0.00413 157 2S 0.00005 0.00053 0.01711 0.03372 -0.01031 158 21 H 1S 0.00013 0.00025 -0.00002 -0.00284 0.00147 159 2S 0.00033 0.00046 -0.00306 -0.01091 0.00573 160 22 O 1S 0.00016 0.00006 -0.00244 -0.00140 0.00273 161 2S -0.00024 -0.00018 0.00415 0.00216 -0.00508 162 2PX -0.00147 -0.00062 0.01492 0.02742 -0.02055 163 2PY 0.00040 0.00048 0.00162 0.00405 -0.00018 164 2PZ -0.00075 -0.00133 0.00400 0.02762 -0.01206 165 3S -0.00098 0.00017 0.01954 0.01452 -0.02107 166 3PX -0.00119 -0.00035 0.01454 0.02441 -0.01922 167 3PY 0.00023 0.00031 0.00239 0.00419 -0.00158 168 3PZ -0.00070 -0.00117 0.00247 0.02001 -0.00950 169 4XX 0.00008 -0.00002 -0.00118 -0.00093 0.00136 170 4YY 0.00002 -0.00002 -0.00057 -0.00010 0.00023 171 4ZZ -0.00003 -0.00004 -0.00054 -0.00031 0.00012 172 4XY -0.00005 -0.00002 0.00069 0.00094 -0.00079 173 4XZ 0.00001 0.00001 -0.00032 -0.00061 0.00048 174 4YZ 0.00000 -0.00003 -0.00005 0.00100 -0.00005 175 23 O 1S 0.00001 0.00005 0.00075 0.00087 -0.00077 176 2S 0.00003 0.00003 -0.00153 -0.00203 0.00248 177 2PX -0.00074 -0.00015 -0.00108 -0.00527 -0.00216 178 2PY 0.00021 -0.00010 0.00119 -0.00151 -0.00012 179 2PZ -0.00043 -0.00048 -0.00062 -0.00528 -0.00373 180 3S -0.00011 -0.00072 -0.00568 -0.00446 0.00387 181 3PX -0.00065 -0.00030 -0.00257 -0.00619 -0.00165 182 3PY 0.00022 -0.00002 0.00037 -0.00246 0.00063 183 3PZ -0.00050 -0.00030 0.00011 -0.00475 -0.00386 184 4XX 0.00003 0.00004 0.00032 0.00059 0.00007 185 4YY 0.00002 0.00005 0.00012 0.00022 0.00014 186 4ZZ 0.00000 0.00005 0.00004 -0.00048 0.00022 187 4XY 0.00003 0.00001 -0.00003 0.00012 0.00010 188 4XZ 0.00001 -0.00001 0.00008 0.00015 -0.00007 189 4YZ -0.00002 -0.00001 0.00010 0.00020 -0.00022 106 107 108 109 110 106 2S 0.16534 107 15 C 1S -0.00120 2.05023 108 2S 0.00378 -0.06648 0.34655 109 2PX 0.00918 0.01632 -0.02966 0.41473 110 2PY -0.00611 0.00000 0.00000 0.00000 0.28590 111 2PZ -0.00021 -0.01500 0.02729 0.04767 0.00000 112 3S 0.00800 -0.15430 0.26711 -0.04514 0.00000 113 3PX -0.00139 0.01016 -0.02412 0.14633 0.00000 114 3PY -0.00671 0.00000 0.00000 0.00000 0.07634 115 3PZ -0.00879 -0.01131 0.02314 0.00595 0.00000 116 4XX -0.00269 -0.01762 0.00004 -0.02003 0.00000 117 4YY 0.00045 -0.01281 -0.01105 0.01679 0.00000 118 4ZZ 0.00215 -0.01807 0.00086 0.00643 0.00000 119 4XY 0.00105 0.00000 0.00000 0.00000 0.02129 120 4XZ -0.00028 -0.00144 0.00315 -0.01660 0.00000 121 4YZ 0.00082 0.00000 0.00000 0.00000 -0.01823 122 16 C 1S -0.00080 -0.00280 0.00541 0.01126 0.00124 123 2S 0.00036 0.00522 -0.01468 -0.02881 -0.00307 124 2PX 0.02881 -0.00902 0.02253 0.02614 0.04068 125 2PY 0.00598 -0.00940 0.02968 0.01726 -0.01888 126 2PZ 0.02658 0.00238 -0.00500 -0.02083 -0.03272 127 3S 0.00806 0.00618 -0.00902 -0.04398 0.02061 128 3PX 0.02057 -0.00602 0.01121 0.01724 0.03478 129 3PY -0.00280 -0.00629 0.01390 -0.00109 -0.03131 130 3PZ 0.01913 0.00012 0.00468 -0.00866 -0.02148 131 4XX 0.00090 -0.00032 0.00102 0.00420 -0.00030 132 4YY 0.00022 0.00082 -0.00209 -0.00342 -0.00261 133 4ZZ -0.00168 -0.00093 0.00192 0.00300 0.00348 134 4XY -0.00296 -0.00159 0.00368 0.00479 0.00902 135 4XZ -0.00026 0.00004 -0.00077 -0.00315 -0.00029 136 4YZ -0.00265 0.00151 -0.00355 -0.00422 -0.00626 137 17 C 1S -0.00856 -0.00280 0.00541 0.01126 -0.00124 138 2S 0.01772 0.00522 -0.01468 -0.02881 0.00307 139 2PX 0.06543 -0.00902 0.02253 0.02614 -0.04068 140 2PY -0.01898 0.00940 -0.02967 -0.01726 -0.01889 141 2PZ 0.04301 0.00238 -0.00500 -0.02083 0.03272 142 3S 0.04597 0.00618 -0.00902 -0.04398 -0.02061 143 3PX 0.03531 -0.00602 0.01121 0.01724 -0.03478 144 3PY -0.02790 0.00629 -0.01390 0.00109 -0.03132 145 3PZ 0.03930 0.00012 0.00468 -0.00866 0.02148 146 4XX -0.00035 -0.00032 0.00102 0.00420 0.00030 147 4YY 0.00015 0.00082 -0.00209 -0.00342 0.00261 148 4ZZ -0.00124 -0.00093 0.00192 0.00300 -0.00348 149 4XY 0.00024 0.00159 -0.00368 -0.00479 0.00902 150 4XZ 0.00234 0.00004 -0.00077 -0.00315 0.00029 151 4YZ 0.00230 -0.00151 0.00355 0.00422 -0.00626 152 18 H 1S -0.01202 -0.06067 0.12620 -0.26216 0.00000 153 2S -0.02294 -0.01209 0.03469 -0.21217 0.00000 154 19 H 1S 0.00106 -0.00723 0.01939 0.02077 0.02874 155 2S 0.00771 -0.00748 0.02080 0.03120 0.03026 156 20 H 1S 0.00470 -0.00723 0.01939 0.02077 -0.02874 157 2S -0.01673 -0.00748 0.02080 0.03120 -0.03025 158 21 H 1S 0.00858 -0.06158 0.12817 0.05363 0.00000 159 2S 0.01584 -0.01161 0.03518 0.05652 0.00000 160 22 O 1S 0.00418 0.00261 -0.00063 -0.01590 0.02587 161 2S -0.00822 -0.00453 -0.00086 0.03857 -0.06153 162 2PX -0.05011 0.02558 -0.05158 -0.06548 0.13434 163 2PY -0.00079 -0.05672 0.12407 0.15300 -0.21700 164 2PZ -0.03541 -0.02102 0.04272 0.05098 -0.12546 165 3S -0.02806 0.02251 -0.05386 0.02857 -0.03424 166 3PX -0.04218 0.00745 -0.01693 -0.04137 0.05730 167 3PY -0.00169 -0.03382 0.07381 0.09150 -0.13536 168 3PZ -0.03072 -0.00561 0.01236 0.01370 -0.06081 169 4XX 0.00184 -0.00005 -0.00053 -0.00976 0.00190 170 4YY 0.00045 -0.00693 0.01271 0.01187 -0.01029 171 4ZZ 0.00006 0.00035 -0.00089 -0.00029 0.00132 172 4XY -0.00202 0.00330 -0.00620 0.00236 0.00329 173 4XZ 0.00064 0.00132 -0.00186 0.00193 0.00114 174 4YZ -0.00039 -0.00332 0.00622 0.00480 -0.00472 175 23 O 1S -0.00186 0.00261 -0.00063 -0.01590 -0.02587 176 2S 0.00570 -0.00453 -0.00086 0.03857 0.06153 177 2PX -0.01263 0.02558 -0.05158 -0.06548 -0.13434 178 2PY -0.00373 0.05672 -0.12407 -0.15300 -0.21700 179 2PZ -0.02050 -0.02102 0.04271 0.05097 0.12546 180 3S 0.00791 0.02251 -0.05386 0.02857 0.03424 181 3PX -0.01032 0.00745 -0.01693 -0.04137 -0.05730 182 3PY -0.00250 0.03382 -0.07381 -0.09150 -0.13536 183 3PZ -0.01889 -0.00561 0.01235 0.01370 0.06081 184 4XX 0.00020 -0.00005 -0.00053 -0.00976 -0.00190 185 4YY 0.00048 -0.00693 0.01271 0.01187 0.01029 186 4ZZ 0.00009 0.00035 -0.00089 -0.00029 -0.00132 187 4XY 0.00051 -0.00330 0.00620 -0.00236 0.00329 188 4XZ -0.00021 0.00132 -0.00186 0.00193 -0.00114 189 4YZ -0.00011 0.00332 -0.00622 -0.00480 -0.00472 111 112 113 114 115 111 2PZ 0.42971 112 3S 0.04943 0.24011 113 3PX 0.00509 -0.02220 0.06032 114 3PY 0.00000 0.00000 0.00000 0.02914 115 3PZ 0.14561 0.02104 0.00047 0.00000 0.06328 116 4XX -0.01312 0.00142 -0.00470 0.00000 -0.00098 117 4YY -0.01465 -0.01308 0.00614 0.00000 -0.00458 118 4ZZ 0.02472 0.00438 -0.00035 0.00000 0.00450 119 4XY 0.00000 0.00000 0.00000 0.00434 0.00000 120 4XZ 0.00818 0.00468 -0.00527 0.00000 0.00362 121 4YZ 0.00000 0.00000 0.00000 -0.00323 0.00000 122 16 C 1S -0.00851 0.00876 0.00884 0.00102 -0.00682 123 2S 0.02032 -0.00962 -0.01564 -0.00329 0.01411 124 2PX -0.02478 0.04210 0.00581 0.03891 -0.01844 125 2PY -0.01723 0.04818 0.01455 -0.00025 -0.01564 126 2PZ 0.00548 -0.00158 -0.02156 -0.02527 0.00148 127 3S 0.03755 0.00756 -0.02344 0.00818 0.01147 128 3PX -0.01851 0.01702 -0.00030 0.01617 -0.00867 129 3PY 0.00237 0.02187 -0.00127 -0.00246 -0.00384 130 3PZ -0.00071 0.01468 -0.01087 -0.00596 -0.00494 131 4XX -0.00233 -0.00034 -0.00021 -0.00235 -0.00322 132 4YY 0.00273 -0.00151 -0.00139 0.00091 0.00139 133 4ZZ -0.00311 0.00127 0.00313 0.00143 0.00066 134 4XY -0.00487 0.00332 0.00287 0.00429 -0.00142 135 4XZ 0.00270 0.00080 -0.00135 0.00160 -0.00099 136 4YZ 0.00266 -0.00459 -0.00122 -0.00304 0.00192 137 17 C 1S -0.00851 0.00876 0.00884 -0.00102 -0.00682 138 2S 0.02032 -0.00962 -0.01564 0.00329 0.01411 139 2PX -0.02478 0.04210 0.00581 -0.03891 -0.01844 140 2PY 0.01723 -0.04818 -0.01455 -0.00025 0.01564 141 2PZ 0.00548 -0.00158 -0.02156 0.02527 0.00148 142 3S 0.03755 0.00756 -0.02344 -0.00818 0.01147 143 3PX -0.01851 0.01702 -0.00030 -0.01617 -0.00867 144 3PY -0.00237 -0.02187 0.00127 -0.00246 0.00384 145 3PZ -0.00071 0.01468 -0.01087 0.00596 -0.00494 146 4XX -0.00233 -0.00034 -0.00021 0.00235 -0.00322 147 4YY 0.00273 -0.00151 -0.00139 -0.00091 0.00139 148 4ZZ -0.00311 0.00127 0.00313 -0.00143 0.00066 149 4XY 0.00487 -0.00332 -0.00287 0.00429 0.00142 150 4XZ 0.00270 0.00080 -0.00135 -0.00160 -0.00099 151 4YZ -0.00266 0.00459 0.00122 -0.00304 -0.00192 152 18 H 1S -0.09479 0.10664 -0.08850 0.00000 -0.01261 153 2S -0.09301 0.02616 -0.05999 0.00000 -0.00541 154 19 H 1S -0.01796 0.02893 0.01523 0.02202 -0.00650 155 2S -0.03160 0.02493 0.02172 0.01994 -0.00841 156 20 H 1S -0.01796 0.02893 0.01523 -0.02202 -0.00650 157 2S -0.03160 0.02493 0.02172 -0.01994 -0.00842 158 21 H 1S 0.27249 0.11823 0.00186 0.00000 0.08529 159 2S 0.22083 0.03948 0.00144 0.00000 0.05039 160 22 O 1S 0.01294 0.02978 0.00351 0.00249 -0.00285 161 2S -0.03124 -0.07506 -0.00817 -0.00232 0.00610 162 2PX 0.05316 -0.03358 -0.00165 0.05726 0.05579 163 2PY -0.13223 0.09769 0.05592 -0.02408 -0.04952 164 2PZ -0.05176 0.01648 0.05035 -0.05838 0.03513 165 3S -0.02217 -0.13590 -0.01467 0.00494 0.01641 166 3PX 0.01457 -0.01000 0.00238 0.02695 0.03261 167 3PY -0.07912 0.05883 0.03283 -0.01236 -0.02877 168 3PZ -0.04177 -0.00446 0.02928 -0.03097 0.02439 169 4XX -0.00019 0.00107 -0.00301 0.00032 0.00068 170 4YY -0.01012 0.01017 0.00408 -0.00128 -0.00379 171 4ZZ 0.00820 0.00093 -0.00004 -0.00017 0.00155 172 4XY 0.00384 -0.00478 0.00168 0.00219 0.00267 173 4XZ -0.00303 -0.00074 0.00152 -0.00025 -0.00126 174 4YZ 0.00270 0.00449 0.00256 -0.00233 0.00294 175 23 O 1S 0.01294 0.02978 0.00351 -0.00249 -0.00285 176 2S -0.03124 -0.07506 -0.00817 0.00232 0.00610 177 2PX 0.05316 -0.03358 -0.00165 -0.05726 0.05579 178 2PY 0.13223 -0.09769 -0.05592 -0.02408 0.04952 179 2PZ -0.05175 0.01648 0.05035 0.05838 0.03513 180 3S -0.02217 -0.13590 -0.01467 -0.00494 0.01641 181 3PX 0.01457 -0.01000 0.00238 -0.02696 0.03261 182 3PY 0.07912 -0.05883 -0.03283 -0.01236 0.02877 183 3PZ -0.04177 -0.00446 0.02928 0.03097 0.02439 184 4XX -0.00019 0.00107 -0.00301 -0.00032 0.00068 185 4YY -0.01012 0.01017 0.00408 0.00128 -0.00379 186 4ZZ 0.00820 0.00093 -0.00004 0.00017 0.00155 187 4XY -0.00384 0.00478 -0.00168 0.00219 -0.00267 188 4XZ -0.00303 -0.00074 0.00152 0.00025 -0.00126 189 4YZ -0.00270 -0.00449 -0.00256 -0.00233 -0.00294 116 117 118 119 120 116 4XX 0.00296 117 4YY -0.00099 0.00328 118 4ZZ -0.00153 -0.00132 0.00318 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00050 -0.00070 -0.00014 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 -0.00091 0.00000 122 16 C 1S -0.00146 0.00204 -0.00085 -0.00085 -0.00004 123 2S 0.00360 -0.00454 0.00142 0.00200 -0.00017 124 2PX -0.00788 0.00922 -0.00420 -0.00095 0.00308 125 2PY 0.00167 -0.00476 0.00198 -0.00091 0.00001 126 2PZ 0.00539 -0.00653 0.00278 0.00317 -0.00223 127 3S 0.00042 -0.00439 0.00314 0.00073 0.00205 128 3PX -0.00289 0.00399 -0.00186 0.00349 0.00017 129 3PY -0.00021 -0.00207 0.00166 -0.00248 0.00032 130 3PZ 0.00131 -0.00334 0.00197 -0.00092 -0.00070 131 4XX -0.00059 -0.00021 0.00099 -0.00005 -0.00062 132 4YY -0.00009 0.00014 -0.00010 -0.00051 0.00029 133 4ZZ 0.00052 0.00041 -0.00098 0.00054 0.00015 134 4XY 0.00017 0.00003 -0.00033 0.00035 -0.00024 135 4XZ -0.00070 0.00016 0.00039 -0.00068 0.00037 136 4YZ 0.00026 0.00007 -0.00017 0.00001 0.00021 137 17 C 1S -0.00146 0.00204 -0.00085 0.00085 -0.00004 138 2S 0.00360 -0.00454 0.00142 -0.00200 -0.00017 139 2PX -0.00788 0.00922 -0.00420 0.00095 0.00308 140 2PY -0.00167 0.00476 -0.00198 -0.00091 -0.00001 141 2PZ 0.00539 -0.00653 0.00278 -0.00317 -0.00223 142 3S 0.00042 -0.00439 0.00314 -0.00073 0.00205 143 3PX -0.00289 0.00399 -0.00186 -0.00349 0.00017 144 3PY 0.00021 0.00207 -0.00166 -0.00248 -0.00032 145 3PZ 0.00131 -0.00334 0.00197 0.00092 -0.00070 146 4XX -0.00059 -0.00021 0.00099 0.00005 -0.00062 147 4YY -0.00009 0.00014 -0.00010 0.00051 0.00029 148 4ZZ 0.00052 0.00041 -0.00098 -0.00054 0.00015 149 4XY -0.00017 -0.00003 0.00033 0.00035 0.00024 150 4XZ -0.00070 0.00016 0.00039 0.00068 0.00037 151 4YZ -0.00026 -0.00007 0.00017 0.00001 -0.00021 152 18 H 1S 0.01827 -0.01177 -0.01030 0.00000 0.00963 153 2S 0.01930 -0.00675 -0.01396 0.00000 0.00801 154 19 H 1S -0.00053 0.00076 -0.00173 0.00022 0.00060 155 2S 0.00085 0.00135 -0.00332 0.00055 -0.00027 156 20 H 1S -0.00053 0.00076 -0.00173 -0.00022 0.00060 157 2S 0.00085 0.00135 -0.00332 -0.00055 -0.00027 158 21 H 1S -0.01171 -0.01246 0.02016 0.00000 0.00349 159 2S -0.01459 -0.00840 0.02148 0.00000 0.00097 160 22 O 1S 0.00214 -0.00587 0.00222 0.00402 0.00158 161 2S -0.00437 0.01418 -0.00428 -0.00963 -0.00403 162 2PX 0.02167 -0.01437 -0.00558 -0.00426 0.00205 163 2PY 0.00250 -0.00317 -0.00030 -0.02027 -0.01240 164 2PZ 0.00979 0.01411 -0.02537 -0.01736 0.00417 165 3S -0.00738 0.02247 -0.00806 -0.00838 -0.00220 166 3PX 0.01471 -0.00793 -0.00616 -0.00545 0.00156 167 3PY 0.00190 -0.00236 -0.00008 -0.01308 -0.00762 168 3PZ 0.00895 0.00884 -0.01828 -0.01079 0.00328 169 4XX 0.00085 -0.00061 -0.00030 -0.00006 0.00045 170 4YY 0.00011 -0.00027 0.00002 -0.00087 -0.00094 171 4ZZ -0.00047 -0.00041 0.00077 0.00036 0.00023 172 4XY 0.00074 -0.00054 -0.00002 -0.00039 -0.00021 173 4XZ 0.00003 0.00027 -0.00034 0.00016 -0.00001 174 4YZ 0.00005 0.00052 -0.00072 -0.00064 0.00023 175 23 O 1S 0.00214 -0.00587 0.00222 -0.00402 0.00158 176 2S -0.00437 0.01418 -0.00428 0.00963 -0.00403 177 2PX 0.02167 -0.01437 -0.00558 0.00426 0.00205 178 2PY -0.00250 0.00317 0.00030 -0.02027 0.01240 179 2PZ 0.00979 0.01411 -0.02537 0.01736 0.00417 180 3S -0.00738 0.02247 -0.00806 0.00838 -0.00220 181 3PX 0.01471 -0.00793 -0.00616 0.00546 0.00156 182 3PY -0.00190 0.00236 0.00008 -0.01308 0.00762 183 3PZ 0.00895 0.00884 -0.01828 0.01079 0.00328 184 4XX 0.00085 -0.00061 -0.00030 0.00006 0.00045 185 4YY 0.00011 -0.00027 0.00002 0.00087 -0.00094 186 4ZZ -0.00047 -0.00041 0.00077 -0.00036 0.00023 187 4XY -0.00074 0.00054 0.00002 -0.00039 0.00021 188 4XZ 0.00003 0.00027 -0.00034 -0.00016 -0.00001 189 4YZ -0.00005 -0.00052 0.00072 -0.00064 -0.00023 121 122 123 124 125 121 4YZ 0.00240 122 16 C 1S 0.00005 2.05292 123 2S 0.00002 -0.06290 0.33277 124 2PX 0.00285 -0.01238 0.01754 0.34116 125 2PY 0.00220 0.00423 -0.01232 0.03571 0.42501 126 2PZ 0.00166 0.01362 -0.02547 0.01990 -0.02820 127 3S -0.00096 -0.17954 0.27788 0.09327 0.01089 128 3PX 0.00043 -0.02124 0.04159 0.15701 0.03006 129 3PY 0.00270 0.00798 -0.00541 0.04403 0.11396 130 3PZ 0.00220 -0.00010 -0.01561 0.07157 0.01127 131 4XX -0.00094 -0.01258 -0.01104 -0.01124 0.00835 132 4YY 0.00046 -0.01770 0.00064 0.00662 -0.01082 133 4ZZ 0.00030 -0.01407 -0.00733 0.00189 0.01043 134 4XY -0.00017 -0.00104 0.00202 0.00502 -0.00152 135 4XZ -0.00005 0.00350 -0.00833 0.01125 -0.00894 136 4YZ 0.00036 0.00392 -0.00805 -0.01150 -0.00858 137 17 C 1S -0.00005 0.01905 -0.04081 -0.00924 0.08070 138 2S -0.00002 -0.04081 0.07664 0.01777 -0.16696 139 2PX -0.00285 -0.00924 0.01777 0.12907 0.00685 140 2PY 0.00220 -0.08070 0.16696 -0.00686 -0.31473 141 2PZ -0.00166 -0.00789 0.01259 0.09008 0.03306 142 3S 0.00096 0.00600 0.02459 0.04093 -0.14155 143 3PX -0.00043 -0.00182 0.00020 0.08108 0.00498 144 3PY 0.00270 -0.00012 0.01855 -0.01242 -0.09247 145 3PZ -0.00220 -0.00300 0.01271 0.05610 0.03581 146 4XX 0.00094 0.00329 -0.00781 0.00201 0.01367 147 4YY -0.00046 -0.00641 0.01141 -0.00099 -0.00782 148 4ZZ -0.00030 0.00325 -0.00754 -0.00293 0.00958 149 4XY -0.00017 -0.00022 0.00065 0.01146 0.00390 150 4XZ 0.00005 -0.00109 0.00248 -0.00059 -0.00379 151 4YZ 0.00036 0.00101 -0.00202 0.00374 0.00001 152 18 H 1S 0.00000 -0.00470 0.01248 -0.02114 0.00567 153 2S 0.00000 -0.00407 0.01245 -0.04377 -0.00609 154 19 H 1S 0.00069 -0.06744 0.13366 0.07807 0.17632 155 2S 0.00090 -0.01790 0.04137 0.03824 0.14029 156 20 H 1S -0.00069 0.01630 -0.03525 -0.00840 0.04329 157 2S -0.00090 0.01925 -0.03698 -0.01890 0.06454 158 21 H 1S 0.00000 -0.00289 0.00536 -0.00924 0.00498 159 2S 0.00000 -0.00162 0.00091 -0.01377 -0.00198 160 22 O 1S -0.00384 -0.00129 0.00454 -0.00808 -0.00181 161 2S 0.00934 0.00616 -0.01450 0.02110 0.01649 162 2PX -0.01706 0.00824 -0.01878 -0.04391 0.03805 163 2PY 0.01882 0.02280 -0.05430 0.02894 0.05634 164 2PZ -0.01101 -0.00060 0.00309 -0.03381 -0.04375 165 3S 0.00767 -0.00637 -0.00024 0.04438 -0.02534 166 3PX -0.01063 0.00565 -0.01352 -0.03740 0.02238 167 3PY 0.01209 0.01371 -0.03636 0.02569 0.04027 168 3PZ -0.00922 0.00024 0.00015 -0.03648 -0.03508 169 4XX -0.00036 0.00048 -0.00032 0.00183 0.00342 170 4YY 0.00088 0.00139 -0.00221 0.00110 0.00261 171 4ZZ -0.00007 0.00109 -0.00131 -0.00247 0.00260 172 4XY -0.00048 -0.00089 0.00186 -0.00228 -0.00561 173 4XZ -0.00031 0.00004 -0.00018 0.00060 0.00110 174 4YZ -0.00043 0.00074 -0.00175 0.00163 0.00373 175 23 O 1S 0.00384 0.00456 -0.00657 0.02957 -0.00747 176 2S -0.00934 -0.00848 0.00976 -0.06723 0.02760 177 2PX 0.01706 -0.05723 0.12526 -0.19764 0.10870 178 2PY 0.01882 0.02709 -0.05488 0.10392 -0.03232 179 2PZ 0.01101 0.03017 -0.05563 0.16618 -0.05817 180 3S -0.00767 0.01614 -0.02382 -0.05826 -0.03694 181 3PX 0.01063 -0.02631 0.06396 -0.11812 0.05899 182 3PY 0.01209 0.02049 -0.04186 0.07241 -0.02646 183 3PZ 0.00922 0.01369 -0.02389 0.07680 -0.03419 184 4XX 0.00036 -0.00410 0.00658 0.00401 0.00789 185 4YY -0.00088 -0.00145 0.00143 -0.00470 0.00068 186 4ZZ 0.00007 -0.00049 -0.00032 -0.00068 0.00442 187 4XY -0.00048 0.00464 -0.00919 0.01025 0.00304 188 4XZ 0.00031 0.00463 -0.00755 0.00455 -0.00331 189 4YZ -0.00043 -0.00250 0.00452 -0.00984 -0.00318 126 127 128 129 130 126 2PZ 0.38255 127 3S -0.01276 0.31737 128 3PX 0.07677 0.06762 0.09924 129 3PY 0.02348 -0.01008 0.02677 0.05250 130 3PZ 0.17697 0.01527 0.05850 0.02394 0.10079 131 4XX 0.01265 -0.00921 -0.00275 0.00199 0.00430 132 4YY -0.00663 0.00104 0.00036 -0.00113 -0.00160 133 4ZZ -0.00398 -0.00576 0.00050 0.00154 -0.00197 134 4XY -0.01122 0.00382 0.00055 -0.00185 -0.00405 135 4XZ -0.00314 -0.00260 0.00146 -0.00078 0.00122 136 4YZ 0.00858 -0.01208 -0.00454 -0.00124 0.00071 137 17 C 1S -0.00788 0.00600 -0.00182 0.00012 -0.00300 138 2S 0.01258 0.02459 0.00020 -0.01855 0.01271 139 2PX 0.09008 0.04093 0.08108 0.01242 0.05610 140 2PY -0.03307 0.14155 -0.00498 -0.09247 -0.03581 141 2PZ 0.13321 0.05998 0.05314 0.01518 0.09229 142 3S 0.05997 -0.04583 0.01910 0.00964 0.03186 143 3PX 0.05314 0.01910 0.04217 0.01204 0.04336 144 3PY -0.01518 -0.00965 -0.01205 -0.01466 -0.01645 145 3PZ 0.09229 0.03186 0.04337 0.01645 0.05673 146 4XX 0.00098 -0.00488 0.00069 0.00402 0.00242 147 4YY 0.00092 0.01060 0.00162 -0.00310 -0.00113 148 4ZZ -0.00499 -0.00772 -0.00303 0.00162 -0.00286 149 4XY 0.00385 0.00661 0.00625 0.00141 0.00413 150 4XZ -0.00047 0.00299 0.00036 -0.00216 -0.00161 151 4YZ 0.01406 -0.00433 0.00432 0.00326 0.00707 152 18 H 1S 0.01095 0.01148 -0.01121 0.00269 0.00344 153 2S -0.00414 -0.00136 -0.02451 -0.00762 -0.01213 154 19 H 1S -0.18055 0.13351 0.02567 0.03567 -0.06277 155 2S -0.16175 0.04162 -0.00208 0.02043 -0.06027 156 20 H 1S 0.00096 -0.06632 -0.00323 0.02773 0.00000 157 2S 0.01499 -0.05822 -0.00223 0.02804 0.00225 158 21 H 1S 0.00846 0.01995 -0.00693 0.00933 0.00675 159 2S 0.00895 0.01802 -0.01034 0.00665 0.00670 160 22 O 1S 0.00528 -0.02385 -0.00216 0.00898 -0.00232 161 2S -0.00810 0.04848 0.00465 -0.01491 0.00973 162 2PX -0.02781 -0.02669 -0.04461 0.00745 -0.00523 163 2PY -0.00891 -0.13062 -0.01569 0.07116 0.02546 164 2PZ -0.05356 -0.00367 -0.03685 -0.03162 -0.04260 165 3S -0.04286 0.09187 0.01379 -0.04135 -0.00882 166 3PX -0.03336 -0.01921 -0.03753 0.00245 -0.01195 167 3PY -0.00695 -0.08466 -0.00729 0.04878 0.01786 168 3PZ -0.05140 -0.00859 -0.03394 -0.02525 -0.03891 169 4XX 0.00421 0.00007 0.00093 0.00159 0.00276 170 4YY 0.00180 -0.00720 0.00001 0.00370 0.00215 171 4ZZ -0.00101 -0.00216 -0.00108 0.00114 -0.00116 172 4XY -0.00040 -0.00026 -0.00241 -0.00102 0.00007 173 4XZ -0.00044 0.00010 0.00045 -0.00055 -0.00065 174 4YZ -0.00009 -0.00036 0.00043 0.00044 -0.00009 175 23 O 1S -0.01988 0.03773 -0.00344 -0.01121 0.01010 176 2S 0.04698 -0.09440 0.01231 0.02298 -0.02344 177 2PX 0.17305 0.04540 -0.03578 0.01926 0.03987 178 2PY -0.06317 -0.07615 -0.00341 0.05266 -0.00719 179 2PZ -0.05816 -0.06979 0.07742 -0.02170 -0.02658 180 3S 0.03633 -0.14984 0.01354 0.01537 -0.03901 181 3PX 0.08389 0.00999 -0.02204 0.00571 0.01124 182 3PY -0.04919 -0.05566 -0.00329 0.03276 -0.00738 183 3PZ -0.04761 -0.04446 0.03509 -0.01627 -0.02793 184 4XX 0.00716 0.00724 0.00372 0.00308 0.00427 185 4YY 0.00339 0.00313 0.00003 -0.00292 0.00117 186 4ZZ -0.00856 0.00194 -0.00278 0.00059 -0.00304 187 4XY -0.00954 -0.00533 0.00164 0.00190 -0.00202 188 4XZ 0.00248 -0.00496 0.00095 -0.00050 0.00222 189 4YZ 0.00084 0.00403 -0.00479 -0.00125 -0.00036 131 132 133 134 135 131 4XX 0.00279 132 4YY -0.00096 0.00119 133 4ZZ -0.00042 -0.00014 0.00147 134 4XY -0.00081 0.00014 0.00047 0.00154 135 4XZ -0.00014 0.00062 -0.00038 0.00033 0.00159 136 4YZ 0.00048 -0.00009 0.00011 -0.00059 -0.00003 137 17 C 1S 0.00329 -0.00641 0.00325 0.00022 -0.00109 138 2S -0.00781 0.01141 -0.00754 -0.00065 0.00248 139 2PX 0.00201 -0.00099 -0.00293 -0.01146 -0.00059 140 2PY -0.01367 0.00782 -0.00958 0.00390 0.00379 141 2PZ 0.00098 0.00092 -0.00499 -0.00385 -0.00047 142 3S -0.00488 0.01060 -0.00772 -0.00661 0.00299 143 3PX 0.00069 0.00162 -0.00303 -0.00625 0.00036 144 3PY -0.00402 0.00310 -0.00162 0.00141 0.00216 145 3PZ 0.00242 -0.00113 -0.00286 -0.00413 -0.00161 146 4XX 0.00059 -0.00025 0.00017 0.00019 0.00001 147 4YY -0.00025 -0.00004 -0.00032 -0.00013 -0.00021 148 4ZZ 0.00017 -0.00032 0.00076 -0.00001 -0.00019 149 4XY -0.00019 0.00013 0.00001 0.00023 0.00044 150 4XZ 0.00001 -0.00021 -0.00019 -0.00044 0.00001 151 4YZ 0.00058 -0.00017 -0.00013 -0.00050 -0.00002 152 18 H 1S -0.00349 0.00060 0.00141 0.00014 -0.00067 153 2S -0.00589 0.00093 0.00390 0.00059 -0.00223 154 19 H 1S -0.00942 0.00045 0.00454 0.00712 -0.00423 155 2S -0.00736 0.00035 0.00606 0.00609 -0.00365 156 20 H 1S 0.00324 0.00005 0.00233 -0.00237 -0.00088 157 2S 0.00471 -0.00317 0.00400 -0.00047 -0.00150 158 21 H 1S 0.00218 0.00015 -0.00331 -0.00176 0.00214 159 2S 0.00550 0.00001 -0.00594 -0.00293 0.00406 160 22 O 1S 0.00007 -0.00111 -0.00031 -0.00022 -0.00016 161 2S 0.00015 0.00170 0.00077 0.00028 0.00043 162 2PX -0.00250 0.00338 0.00249 0.00686 -0.00002 163 2PY -0.00132 0.00516 0.00015 0.00421 0.00111 164 2PZ -0.00205 -0.00175 0.00387 -0.00376 -0.00223 165 3S -0.00294 0.00284 0.00111 0.00040 0.00183 166 3PX -0.00159 0.00176 0.00200 0.00463 0.00014 167 3PY -0.00135 0.00394 0.00012 0.00255 0.00088 168 3PZ -0.00189 -0.00074 0.00315 -0.00118 -0.00126 169 4XX -0.00004 0.00013 -0.00003 -0.00036 -0.00005 170 4YY 0.00015 0.00004 0.00000 0.00042 -0.00011 171 4ZZ 0.00026 -0.00013 0.00003 -0.00010 0.00011 172 4XY -0.00037 0.00043 -0.00018 0.00035 0.00009 173 4XZ 0.00004 -0.00025 0.00013 -0.00002 -0.00009 174 4YZ 0.00011 -0.00024 0.00030 -0.00028 -0.00013 175 23 O 1S -0.00436 0.00165 0.00024 0.00515 0.00435 176 2S 0.01092 -0.00372 -0.00008 -0.01186 -0.01007 177 2PX -0.00560 -0.00747 0.00924 -0.00783 -0.02252 178 2PY -0.01354 0.01637 -0.00241 -0.01148 0.01251 179 2PZ -0.03015 0.00675 0.02321 0.01349 -0.00380 180 3S 0.00897 -0.00006 -0.00057 -0.01638 -0.00819 181 3PX -0.00600 -0.00425 0.00816 -0.00261 -0.01441 182 3PY -0.00914 0.01091 -0.00132 -0.00650 0.00879 183 3PZ -0.02100 0.00439 0.01601 0.00815 -0.00437 184 4XX -0.00034 -0.00010 0.00021 -0.00022 -0.00032 185 4YY 0.00077 -0.00086 0.00009 0.00087 -0.00061 186 4ZZ -0.00006 0.00013 -0.00010 0.00010 0.00032 187 4XY 0.00025 0.00031 -0.00011 0.00019 0.00098 188 4XZ -0.00021 0.00013 0.00025 0.00023 0.00046 189 4YZ 0.00101 -0.00016 -0.00104 -0.00036 0.00015 136 137 138 139 140 136 4YZ 0.00176 137 17 C 1S -0.00101 2.05292 138 2S 0.00202 -0.06290 0.33277 139 2PX -0.00374 -0.01238 0.01754 0.34116 140 2PY 0.00002 -0.00423 0.01232 -0.03571 0.42500 141 2PZ -0.01406 0.01362 -0.02547 0.01990 0.02820 142 3S 0.00433 -0.17954 0.27787 0.09327 -0.01089 143 3PX -0.00432 -0.02124 0.04159 0.15701 -0.03006 144 3PY 0.00326 -0.00798 0.00541 -0.04403 0.11395 145 3PZ -0.00708 -0.00010 -0.01561 0.07157 -0.01127 146 4XX -0.00058 -0.01258 -0.01104 -0.01124 -0.00835 147 4YY 0.00017 -0.01770 0.00064 0.00662 0.01082 148 4ZZ 0.00013 -0.01407 -0.00733 0.00189 -0.01043 149 4XY -0.00050 0.00104 -0.00202 -0.00502 -0.00152 150 4XZ 0.00002 0.00350 -0.00833 0.01125 0.00894 151 4YZ 0.00065 -0.00392 0.00805 0.01150 -0.00858 152 18 H 1S 0.00148 -0.00470 0.01248 -0.02114 -0.00567 153 2S 0.00346 -0.00407 0.01245 -0.04377 0.00609 154 19 H 1S -0.01373 0.01630 -0.03525 -0.00840 -0.04328 155 2S -0.01066 0.01925 -0.03698 -0.01890 -0.06454 156 20 H 1S 0.00684 -0.06744 0.13366 0.07808 -0.17632 157 2S 0.00678 -0.01790 0.04137 0.03824 -0.14029 158 21 H 1S -0.00066 -0.00289 0.00536 -0.00924 -0.00498 159 2S -0.00034 -0.00162 0.00091 -0.01377 0.00198 160 22 O 1S 0.00026 0.00456 -0.00657 0.02957 0.00747 161 2S -0.00053 -0.00848 0.00976 -0.06723 -0.02760 162 2PX -0.00517 -0.05723 0.12526 -0.19764 -0.10870 163 2PY -0.00299 -0.02709 0.05489 -0.10393 -0.03232 164 2PZ 0.00258 0.03017 -0.05563 0.16618 0.05817 165 3S -0.00035 0.01614 -0.02382 -0.05826 0.03694 166 3PX -0.00255 -0.02631 0.06396 -0.11812 -0.05899 167 3PY -0.00214 -0.02049 0.04186 -0.07241 -0.02647 168 3PZ 0.00244 0.01369 -0.02389 0.07680 0.03419 169 4XX -0.00015 -0.00410 0.00658 0.00401 -0.00789 170 4YY -0.00028 -0.00145 0.00143 -0.00470 -0.00068 171 4ZZ 0.00038 -0.00049 -0.00032 -0.00068 -0.00442 172 4XY -0.00021 -0.00464 0.00919 -0.01025 0.00304 173 4XZ -0.00022 0.00463 -0.00755 0.00455 0.00331 174 4YZ -0.00003 0.00250 -0.00452 0.00984 -0.00318 175 23 O 1S -0.00352 -0.00129 0.00454 -0.00808 0.00181 176 2S 0.00774 0.00616 -0.01450 0.02110 -0.01649 177 2PX 0.01170 0.00824 -0.01878 -0.04390 -0.03805 178 2PY 0.00870 -0.02280 0.05430 -0.02894 0.05633 179 2PZ 0.00181 -0.00060 0.00309 -0.03380 0.04375 180 3S 0.01328 -0.00637 -0.00024 0.04438 0.02534 181 3PX 0.00719 0.00565 -0.01352 -0.03740 -0.02238 182 3PY 0.00521 -0.01371 0.03636 -0.02569 0.04026 183 3PZ 0.00276 0.00024 0.00015 -0.03648 0.03508 184 4XX -0.00006 0.00048 -0.00032 0.00183 -0.00342 185 4YY -0.00071 0.00139 -0.00221 0.00110 -0.00261 186 4ZZ -0.00031 0.00109 -0.00131 -0.00247 -0.00260 187 4XY -0.00048 0.00089 -0.00186 0.00228 -0.00561 188 4XZ 0.00017 0.00004 -0.00018 0.00060 -0.00110 189 4YZ 0.00006 -0.00074 0.00175 -0.00163 0.00373 141 142 143 144 145 141 2PZ 0.38255 142 3S -0.01276 0.31737 143 3PX 0.07677 0.06762 0.09924 144 3PY -0.02348 0.01008 -0.02677 0.05250 145 3PZ 0.17697 0.01527 0.05850 -0.02394 0.10079 146 4XX 0.01265 -0.00921 -0.00275 -0.00199 0.00430 147 4YY -0.00663 0.00104 0.00036 0.00113 -0.00160 148 4ZZ -0.00398 -0.00576 0.00050 -0.00154 -0.00197 149 4XY 0.01122 -0.00382 -0.00055 -0.00185 0.00405 150 4XZ -0.00314 -0.00260 0.00146 0.00078 0.00122 151 4YZ -0.00858 0.01208 0.00454 -0.00124 -0.00071 152 18 H 1S 0.01095 0.01148 -0.01121 -0.00269 0.00344 153 2S -0.00414 -0.00136 -0.02451 0.00762 -0.01213 154 19 H 1S 0.00096 -0.06632 -0.00323 -0.02773 0.00000 155 2S 0.01498 -0.05822 -0.00223 -0.02804 0.00225 156 20 H 1S -0.18056 0.13351 0.02567 -0.03566 -0.06277 157 2S -0.16175 0.04162 -0.00208 -0.02043 -0.06027 158 21 H 1S 0.00846 0.01995 -0.00693 -0.00933 0.00675 159 2S 0.00895 0.01802 -0.01034 -0.00665 0.00670 160 22 O 1S -0.01988 0.03773 -0.00344 0.01121 0.01010 161 2S 0.04698 -0.09440 0.01231 -0.02298 -0.02344 162 2PX 0.17305 0.04539 -0.03578 -0.01926 0.03987 163 2PY 0.06317 0.07615 0.00341 0.05266 0.00719 164 2PZ -0.05816 -0.06979 0.07742 0.02170 -0.02658 165 3S 0.03633 -0.14984 0.01354 -0.01537 -0.03901 166 3PX 0.08389 0.00999 -0.02204 -0.00571 0.01124 167 3PY 0.04919 0.05566 0.00329 0.03276 0.00738 168 3PZ -0.04761 -0.04446 0.03509 0.01627 -0.02793 169 4XX 0.00716 0.00724 0.00372 -0.00308 0.00427 170 4YY 0.00339 0.00313 0.00003 0.00292 0.00117 171 4ZZ -0.00856 0.00194 -0.00278 -0.00059 -0.00304 172 4XY 0.00954 0.00533 -0.00164 0.00190 0.00202 173 4XZ 0.00248 -0.00496 0.00095 0.00050 0.00222 174 4YZ -0.00084 -0.00404 0.00479 -0.00125 0.00036 175 23 O 1S 0.00528 -0.02385 -0.00216 -0.00898 -0.00232 176 2S -0.00810 0.04848 0.00465 0.01491 0.00973 177 2PX -0.02781 -0.02670 -0.04461 -0.00745 -0.00523 178 2PY 0.00891 0.13062 0.01569 0.07115 -0.02546 179 2PZ -0.05356 -0.00367 -0.03685 0.03162 -0.04261 180 3S -0.04286 0.09187 0.01379 0.04135 -0.00882 181 3PX -0.03336 -0.01921 -0.03753 -0.00245 -0.01195 182 3PY 0.00695 0.08466 0.00729 0.04878 -0.01786 183 3PZ -0.05140 -0.00859 -0.03394 0.02525 -0.03891 184 4XX 0.00421 0.00007 0.00093 -0.00159 0.00276 185 4YY 0.00180 -0.00720 0.00001 -0.00370 0.00215 186 4ZZ -0.00101 -0.00216 -0.00108 -0.00114 -0.00116 187 4XY 0.00040 0.00026 0.00241 -0.00102 -0.00007 188 4XZ -0.00044 0.00010 0.00045 0.00055 -0.00065 189 4YZ 0.00009 0.00036 -0.00043 0.00044 0.00009 146 147 148 149 150 146 4XX 0.00279 147 4YY -0.00096 0.00119 148 4ZZ -0.00042 -0.00014 0.00147 149 4XY 0.00081 -0.00014 -0.00047 0.00154 150 4XZ -0.00014 0.00062 -0.00038 -0.00033 0.00159 151 4YZ -0.00048 0.00009 -0.00011 -0.00059 0.00003 152 18 H 1S -0.00349 0.00060 0.00141 -0.00014 -0.00067 153 2S -0.00589 0.00093 0.00390 -0.00059 -0.00223 154 19 H 1S 0.00324 0.00005 0.00233 0.00237 -0.00088 155 2S 0.00471 -0.00317 0.00400 0.00047 -0.00150 156 20 H 1S -0.00942 0.00045 0.00454 -0.00712 -0.00423 157 2S -0.00736 0.00035 0.00606 -0.00609 -0.00365 158 21 H 1S 0.00218 0.00015 -0.00331 0.00176 0.00214 159 2S 0.00550 0.00001 -0.00594 0.00293 0.00406 160 22 O 1S -0.00436 0.00165 0.00024 -0.00515 0.00435 161 2S 0.01092 -0.00372 -0.00008 0.01186 -0.01007 162 2PX -0.00560 -0.00747 0.00924 0.00783 -0.02252 163 2PY 0.01354 -0.01638 0.00241 -0.01148 -0.01251 164 2PZ -0.03015 0.00675 0.02321 -0.01350 -0.00380 165 3S 0.00897 -0.00006 -0.00057 0.01638 -0.00819 166 3PX -0.00600 -0.00425 0.00816 0.00261 -0.01441 167 3PY 0.00914 -0.01092 0.00132 -0.00650 -0.00879 168 3PZ -0.02100 0.00439 0.01601 -0.00815 -0.00437 169 4XX -0.00034 -0.00010 0.00021 0.00022 -0.00032 170 4YY 0.00077 -0.00086 0.00009 -0.00087 -0.00061 171 4ZZ -0.00006 0.00013 -0.00010 -0.00010 0.00032 172 4XY -0.00025 -0.00031 0.00011 0.00019 -0.00098 173 4XZ -0.00021 0.00013 0.00025 -0.00023 0.00046 174 4YZ -0.00101 0.00016 0.00104 -0.00036 -0.00015 175 23 O 1S 0.00007 -0.00111 -0.00031 0.00022 -0.00016 176 2S 0.00015 0.00170 0.00077 -0.00028 0.00043 177 2PX -0.00250 0.00338 0.00249 -0.00686 -0.00002 178 2PY 0.00132 -0.00516 -0.00015 0.00421 -0.00111 179 2PZ -0.00205 -0.00175 0.00387 0.00376 -0.00223 180 3S -0.00294 0.00284 0.00111 -0.00040 0.00183 181 3PX -0.00159 0.00176 0.00200 -0.00463 0.00014 182 3PY 0.00135 -0.00394 -0.00012 0.00255 -0.00088 183 3PZ -0.00189 -0.00074 0.00315 0.00118 -0.00126 184 4XX -0.00004 0.00013 -0.00003 0.00036 -0.00005 185 4YY 0.00015 0.00004 0.00000 -0.00042 -0.00011 186 4ZZ 0.00026 -0.00013 0.00003 0.00010 0.00011 187 4XY 0.00037 -0.00043 0.00018 0.00035 -0.00009 188 4XZ 0.00004 -0.00025 0.00013 0.00002 -0.00009 189 4YZ -0.00011 0.00024 -0.00030 -0.00028 0.00013 151 152 153 154 155 151 4YZ 0.00176 152 18 H 1S -0.00148 0.22324 153 2S -0.00346 0.17382 0.16799 154 19 H 1S -0.00684 -0.00065 -0.00188 0.21633 155 2S -0.00678 0.00024 0.00474 0.15744 0.13906 156 20 H 1S 0.01373 -0.00065 -0.00188 -0.00956 -0.00982 157 2S 0.01066 0.00024 0.00474 -0.00982 -0.01313 158 21 H 1S 0.00066 -0.04515 -0.08157 -0.00698 -0.01629 159 2S 0.00034 -0.08008 -0.10413 -0.01670 -0.02750 160 22 O 1S 0.00352 0.01030 0.00523 -0.00265 -0.00168 161 2S -0.00774 -0.02485 -0.01381 0.00783 0.00592 162 2PX -0.01171 0.06007 0.10764 0.02604 0.04529 163 2PY 0.00870 -0.01623 -0.03910 0.02163 0.04583 164 2PZ -0.00181 0.03283 0.08457 -0.00718 -0.00171 165 3S -0.01328 -0.04233 -0.01281 0.01278 0.00236 166 3PX -0.00719 0.04933 0.07992 0.01794 0.02952 167 3PY 0.00521 -0.00920 -0.02317 0.01683 0.03206 168 3PZ -0.00276 0.03362 0.07526 -0.00377 0.00111 169 4XX 0.00006 0.00641 0.00592 -0.00001 0.00043 170 4YY 0.00071 -0.00047 -0.00329 0.00069 0.00214 171 4ZZ 0.00031 -0.00220 -0.00256 -0.00050 -0.00118 172 4XY -0.00048 -0.00197 0.00153 -0.00081 0.00029 173 4XZ -0.00017 -0.00098 -0.00005 0.00096 0.00121 174 4YZ 0.00006 0.00007 0.00097 0.00078 0.00077 175 23 O 1S -0.00026 0.01030 0.00523 0.01381 0.01476 176 2S 0.00053 -0.02485 -0.01381 -0.02885 -0.02983 177 2PX 0.00517 0.06007 0.10764 -0.01242 -0.01397 178 2PY -0.00299 0.01623 0.03909 -0.01632 -0.02132 179 2PZ -0.00258 0.03283 0.08457 0.04484 0.07872 180 3S 0.00035 -0.04233 -0.01281 -0.06874 -0.05967 181 3PX 0.00255 0.04933 0.07992 -0.00101 0.00490 182 3PY -0.00214 0.00920 0.02317 -0.00949 -0.01042 183 3PZ -0.00244 0.03362 0.07526 0.03317 0.05538 184 4XX 0.00015 0.00641 0.00592 0.00318 0.00069 185 4YY 0.00028 -0.00047 -0.00329 0.00071 0.00184 186 4ZZ -0.00038 -0.00220 -0.00256 0.00465 0.00372 187 4XY -0.00021 0.00197 -0.00153 0.00297 0.00316 188 4XZ 0.00022 -0.00098 -0.00005 -0.00406 -0.00183 189 4YZ -0.00003 -0.00007 -0.00097 -0.00290 -0.00411 156 157 158 159 160 156 20 H 1S 0.21633 157 2S 0.15744 0.13906 158 21 H 1S -0.00698 -0.01629 0.22308 159 2S -0.01670 -0.02750 0.17402 0.17390 160 22 O 1S 0.01381 0.01476 0.00882 0.00380 2.07617 161 2S -0.02885 -0.02983 -0.02026 -0.00804 -0.17852 162 2PX -0.01242 -0.01397 -0.01764 -0.05781 0.01194 163 2PY 0.01631 0.02132 -0.01427 -0.03372 0.03980 164 2PZ 0.04484 0.07872 -0.07323 -0.14383 -0.00483 165 3S -0.06874 -0.05967 -0.04230 -0.01944 -0.25025 166 3PX -0.00101 0.00490 -0.02175 -0.05369 0.00831 167 3PY 0.00949 0.01042 -0.00878 -0.02168 0.02498 168 3PZ 0.03317 0.05538 -0.06277 -0.10767 -0.00412 169 4XX 0.00318 0.00069 -0.00169 -0.00269 -0.01542 170 4YY 0.00071 0.00184 0.00011 -0.00215 -0.01261 171 4ZZ 0.00465 0.00372 0.00543 0.00591 -0.01308 172 4XY -0.00297 -0.00316 -0.00048 -0.00123 0.00149 173 4XZ -0.00406 -0.00183 -0.00271 -0.00230 0.00386 174 4YZ 0.00290 0.00411 0.00172 -0.00268 -0.00138 175 23 O 1S -0.00265 -0.00168 0.00882 0.00380 0.00097 176 2S 0.00783 0.00592 -0.02026 -0.00804 -0.00182 177 2PX 0.02604 0.04529 -0.01764 -0.05781 0.00678 178 2PY -0.02163 -0.04583 0.01427 0.03372 -0.01024 179 2PZ -0.00718 -0.00171 -0.07323 -0.14383 -0.00701 180 3S 0.01278 0.00236 -0.04230 -0.01944 -0.01230 181 3PX 0.01794 0.02952 -0.02175 -0.05369 0.00894 182 3PY -0.01683 -0.03206 0.00878 0.02168 -0.00419 183 3PZ -0.00377 0.00111 -0.06277 -0.10767 -0.00791 184 4XX -0.00001 0.00043 -0.00169 -0.00269 0.00029 185 4YY 0.00069 0.00214 0.00011 -0.00215 0.00035 186 4ZZ -0.00050 -0.00118 0.00543 0.00591 -0.00011 187 4XY 0.00081 -0.00029 0.00048 0.00123 -0.00085 188 4XZ 0.00096 0.00121 -0.00271 -0.00230 -0.00016 189 4YZ -0.00078 -0.00077 -0.00172 0.00268 0.00062 161 162 163 164 165 161 2S 0.50326 162 2PX -0.02523 0.62836 163 2PY -0.07417 0.02420 0.65651 164 2PZ 0.00409 0.14124 -0.03805 0.73532 165 3S 0.60138 -0.05332 -0.21835 0.05356 0.77283 166 3PX -0.01710 0.38923 0.03307 0.15999 -0.03272 167 3PY -0.04692 0.03297 0.42298 -0.03397 -0.13843 168 3PZ 0.00396 0.14646 -0.04280 0.48989 0.04006 169 4XX -0.00223 0.01332 -0.00386 0.00315 -0.00367 170 4YY -0.00825 -0.00183 0.04033 -0.00212 -0.01809 171 4ZZ -0.00726 -0.00441 -0.00475 -0.00749 -0.00847 172 4XY -0.00330 0.02684 0.00749 0.00426 -0.00511 173 4XZ -0.00826 -0.00222 -0.00148 0.00754 -0.00798 174 4YZ 0.00283 0.00383 -0.00270 0.02912 0.00456 175 23 O 1S -0.00182 0.00678 0.01024 -0.00701 -0.01230 176 2S 0.00426 -0.01313 -0.02662 0.01229 0.02537 177 2PX -0.01313 -0.01233 -0.00272 0.00606 -0.05119 178 2PY 0.02662 0.00272 0.13340 -0.00478 0.05484 179 2PZ 0.01229 0.00606 0.00478 0.00049 0.05300 180 3S 0.02537 -0.05119 -0.05484 0.05300 0.07892 181 3PX -0.01958 -0.00797 -0.00174 -0.00423 -0.04290 182 3PY 0.01140 0.00445 0.10354 -0.00865 0.02627 183 3PZ 0.01508 0.00036 0.00116 0.01009 0.04406 184 4XX -0.00037 0.00264 -0.00298 -0.00164 -0.00096 185 4YY -0.00113 -0.00076 0.00222 0.00044 -0.00484 186 4ZZ 0.00041 0.00104 -0.00167 -0.00342 0.00053 187 4XY 0.00205 0.00013 0.00306 -0.00019 0.00296 188 4XZ 0.00058 -0.00079 0.00312 0.00099 0.00047 189 4YZ -0.00139 0.00010 -0.00157 -0.00051 -0.00225 166 167 168 169 170 166 3PX 0.25206 167 3PY 0.03034 0.27433 168 3PZ 0.13865 -0.03241 0.33509 169 4XX 0.00774 -0.00194 0.00294 0.00095 170 4YY 0.00009 0.02560 -0.00291 -0.00023 0.00288 171 4ZZ -0.00339 -0.00311 -0.00490 0.00003 -0.00016 172 4XY 0.01636 0.00556 0.00483 0.00039 0.00028 173 4XZ -0.00074 -0.00127 0.00455 -0.00008 0.00001 174 4YZ 0.00498 -0.00210 0.01868 0.00016 -0.00011 175 23 O 1S 0.00894 0.00419 -0.00791 0.00029 0.00035 176 2S -0.01958 -0.01140 0.01508 -0.00037 -0.00113 177 2PX -0.00797 -0.00445 0.00036 0.00264 -0.00076 178 2PY 0.00174 0.10354 -0.00116 0.00298 -0.00222 179 2PZ -0.00423 0.00865 0.01009 -0.00164 0.00044 180 3S -0.04290 -0.02627 0.04406 -0.00096 -0.00484 181 3PX -0.00551 -0.00285 -0.00260 0.00128 -0.00003 182 3PY 0.00285 0.07783 -0.00407 0.00161 -0.00026 183 3PZ -0.00260 0.00407 0.01501 -0.00106 -0.00040 184 4XX 0.00128 -0.00161 -0.00106 0.00042 -0.00027 185 4YY -0.00003 0.00026 -0.00040 -0.00027 0.00083 186 4ZZ 0.00051 -0.00097 -0.00228 -0.00003 -0.00026 187 4XY 0.00043 0.00232 0.00000 0.00005 0.00012 188 4XZ -0.00025 0.00190 0.00055 -0.00003 0.00015 189 4YZ 0.00057 -0.00135 -0.00007 0.00000 -0.00012 171 172 173 174 175 171 4ZZ 0.00071 172 4XY -0.00027 0.00152 173 4XZ -0.00008 -0.00008 0.00049 174 4YZ -0.00022 -0.00006 0.00026 0.00141 175 23 O 1S -0.00011 0.00085 -0.00016 -0.00062 2.07617 176 2S 0.00041 -0.00205 0.00058 0.00139 -0.17852 177 2PX 0.00104 -0.00013 -0.00079 -0.00010 0.01194 178 2PY 0.00167 0.00306 -0.00312 -0.00157 -0.03980 179 2PZ -0.00342 0.00019 0.00099 0.00051 -0.00483 180 3S 0.00053 -0.00296 0.00047 0.00225 -0.25025 181 3PX 0.00051 -0.00043 -0.00025 -0.00057 0.00831 182 3PY 0.00097 0.00232 -0.00190 -0.00135 -0.02498 183 3PZ -0.00228 0.00000 0.00055 0.00007 -0.00412 184 4XX -0.00003 -0.00005 -0.00003 0.00000 -0.01542 185 4YY -0.00026 -0.00012 0.00015 0.00012 -0.01261 186 4ZZ 0.00024 0.00001 -0.00007 -0.00006 -0.01308 187 4XY -0.00001 -0.00026 -0.00003 0.00013 -0.00149 188 4XZ -0.00007 0.00003 0.00003 0.00002 0.00386 189 4YZ 0.00006 0.00013 -0.00002 -0.00028 0.00138 176 177 178 179 180 176 2S 0.50326 177 2PX -0.02523 0.62836 178 2PY 0.07417 -0.02420 0.65651 179 2PZ 0.00409 0.14124 0.03805 0.73532 180 3S 0.60138 -0.05332 0.21835 0.05356 0.77283 181 3PX -0.01710 0.38923 -0.03308 0.15999 -0.03272 182 3PY 0.04692 -0.03297 0.42298 0.03397 0.13843 183 3PZ 0.00396 0.14646 0.04280 0.48989 0.04007 184 4XX -0.00223 0.01332 0.00386 0.00315 -0.00367 185 4YY -0.00825 -0.00183 -0.04033 -0.00212 -0.01809 186 4ZZ -0.00726 -0.00441 0.00475 -0.00749 -0.00847 187 4XY 0.00330 -0.02684 0.00749 -0.00426 0.00511 188 4XZ -0.00826 -0.00222 0.00148 0.00754 -0.00798 189 4YZ -0.00283 -0.00383 -0.00270 -0.02912 -0.00456 181 182 183 184 185 181 3PX 0.25206 182 3PY -0.03034 0.27433 183 3PZ 0.13865 0.03241 0.33509 184 4XX 0.00774 0.00194 0.00294 0.00095 185 4YY 0.00009 -0.02560 -0.00291 -0.00023 0.00288 186 4ZZ -0.00339 0.00311 -0.00490 0.00003 -0.00016 187 4XY -0.01636 0.00556 -0.00483 -0.00039 -0.00028 188 4XZ -0.00074 0.00127 0.00455 -0.00008 0.00001 189 4YZ -0.00498 -0.00210 -0.01868 -0.00016 0.00011 186 187 188 189 186 4ZZ 0.00071 187 4XY 0.00027 0.00152 188 4XZ -0.00008 0.00008 0.00049 189 4YZ 0.00022 -0.00006 -0.00026 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05517 2 2S -0.01302 0.32316 3 2PX 0.00000 0.00000 0.35994 4 2PY 0.00000 0.00000 0.00000 0.40872 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38741 6 3S -0.03768 0.23764 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10673 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07894 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10155 10 4XX -0.00096 -0.00810 0.00000 0.00000 0.00000 11 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 12 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03101 0.00194 0.09569 0.00083 17 2S -0.00122 0.01284 0.00095 0.06305 0.00008 18 3 C 1S 0.00000 -0.00054 -0.00019 -0.00063 -0.00203 19 2S -0.00058 0.01165 0.00306 0.00912 0.03058 20 2PX -0.00017 0.00256 0.00940 0.00032 0.01713 21 2PY -0.00061 0.00938 0.00141 -0.00045 0.02537 22 2PZ -0.00214 0.03102 0.01353 0.02417 0.03246 23 3S 0.00077 0.00450 0.00095 0.01001 0.01354 24 3PX 0.00021 -0.00032 0.01835 -0.00098 0.00730 25 3PY -0.00044 0.00423 0.00039 0.00110 0.01386 26 3PZ -0.00036 0.01359 0.00486 0.00776 0.00066 27 4XX 0.00001 -0.00032 0.00005 -0.00016 -0.00054 28 4YY 0.00001 -0.00043 -0.00007 -0.00024 -0.00065 29 4ZZ -0.00010 0.00150 0.00067 0.00179 -0.00083 30 4XY -0.00002 0.00018 0.00022 0.00000 0.00048 31 4XZ -0.00003 0.00035 0.00073 0.00036 0.00039 32 4YZ -0.00013 0.00136 0.00045 -0.00002 0.00154 33 4 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 34 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00010 -0.00001 -0.00025 -0.00015 37 2PX 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 38 2PY 0.00000 -0.00031 -0.00001 -0.00052 -0.00035 39 2PZ 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 40 3S -0.00003 -0.00089 0.00005 -0.00509 0.00134 41 3PX 0.00000 -0.00018 -0.00114 0.00001 0.00000 42 3PY 0.00009 -0.00205 -0.00027 -0.00537 0.00097 43 3PZ -0.00010 0.00057 -0.00014 0.00032 0.00043 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 46 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 47 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00013 0.00001 0.00019 0.00033 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 54 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 55 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 57 3S 0.00008 -0.00086 0.00000 -0.00126 0.00000 58 3PX 0.00000 0.00000 -0.00147 0.00000 0.00000 59 3PY 0.00012 -0.00069 0.00000 0.00101 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00006 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 71 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 72 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 73 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 74 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 75 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 76 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 77 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00008 0.00001 0.00016 0.00016 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00006 0.00021 0.00011 0.00000 88 12 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 89 2S -0.00021 0.00526 0.01251 0.00420 0.00914 90 2PX -0.00081 0.01639 0.01543 0.00963 0.02105 91 2PY -0.00019 0.00388 0.00935 -0.00062 0.00448 92 2PZ -0.00047 0.00908 0.01928 0.00519 0.00372 93 3S 0.00046 0.00527 0.01422 0.00999 0.01299 94 3PX -0.00074 0.01273 0.00185 0.00589 0.01210 95 3PY -0.00021 0.00169 0.00641 0.00054 0.00234 96 3PZ -0.00038 0.00714 0.01299 0.00306 -0.00201 97 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 98 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 99 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 100 4XY -0.00003 0.00055 0.00041 0.00004 0.00063 101 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 102 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 103 13 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 104 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 105 14 H 1S 0.00000 -0.00019 -0.00045 -0.00001 -0.00004 106 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 124 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 126 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 127 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 128 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00046 129 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 130 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 138 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 139 2PX 0.00000 0.00016 0.00303 0.00065 0.00207 140 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 141 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 142 3S 0.00019 0.00029 0.00460 0.00173 0.00043 143 3PX 0.00012 -0.00169 0.00512 0.00186 0.00770 144 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 145 3PZ 0.00000 0.00158 0.00947 0.00127 0.00119 146 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 147 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 148 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 149 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 150 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 151 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00002 0.00005 0.00006 0.00009 156 20 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 157 2S 0.00006 -0.00093 -0.00198 0.00002 -0.00350 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 165 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 166 3PX 0.00001 -0.00045 -0.00249 -0.00005 -0.00023 167 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 168 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 169 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.31795 7 3PX 0.00000 0.11480 8 3PY 0.00000 0.00000 0.06072 9 3PZ 0.00000 0.00000 0.00000 0.10190 10 4XX -0.00572 0.00000 0.00000 0.00000 0.00135 11 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 12 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04284 0.00022 0.04404 0.00059 -0.00105 17 2S 0.02130 -0.00060 0.04340 -0.00035 -0.00217 18 3 C 1S -0.00062 -0.00001 -0.00059 -0.00147 0.00001 19 2S 0.01317 0.00051 0.00697 0.01742 -0.00053 20 2PX 0.00072 0.02020 -0.00091 0.00899 0.00006 21 2PY 0.00611 0.00050 -0.00052 0.01136 -0.00018 22 2PZ 0.03379 0.00594 0.01045 0.00298 -0.00082 23 3S -0.01642 0.00010 0.00379 0.00294 -0.00034 24 3PX -0.00311 0.03463 -0.00164 0.00639 -0.00035 25 3PY 0.00209 -0.00070 0.00153 0.01037 -0.00047 26 3PZ 0.01382 0.00466 0.00395 0.00040 0.00005 27 4XX -0.00084 -0.00020 -0.00029 0.00007 0.00001 28 4YY -0.00069 -0.00021 -0.00055 -0.00034 -0.00001 29 4ZZ 0.00222 0.00072 0.00085 -0.00109 0.00002 30 4XY 0.00007 0.00025 0.00001 0.00014 0.00000 31 4XZ 0.00003 0.00050 0.00001 0.00004 0.00000 32 4YZ 0.00071 0.00006 0.00004 0.00008 -0.00006 33 4 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 34 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 35 5 C 1S 0.00005 0.00001 0.00006 0.00006 0.00000 36 2S -0.00118 -0.00012 -0.00137 -0.00129 0.00000 37 2PX -0.00027 -0.00092 -0.00029 -0.00060 0.00000 38 2PY -0.00173 -0.00048 0.00050 -0.00215 0.00000 39 2PZ -0.00161 -0.00027 -0.00025 -0.00015 0.00000 40 3S -0.00103 -0.00067 -0.00699 0.00340 -0.00009 41 3PX 0.00001 -0.00431 -0.00010 -0.00091 -0.00001 42 3PY -0.00372 -0.00149 -0.00236 0.00226 -0.00019 43 3PZ -0.00096 -0.00068 0.00047 -0.00075 -0.00003 44 4XX 0.00003 0.00002 0.00000 -0.00002 0.00000 45 4YY 0.00012 0.00004 0.00017 -0.00004 0.00000 46 4ZZ 0.00002 -0.00004 0.00005 0.00011 0.00000 47 4XY 0.00000 0.00016 -0.00001 0.00008 0.00000 48 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 49 4YZ 0.00022 0.00004 0.00021 0.00003 0.00000 50 6 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 51 2S 0.00160 0.00002 0.00097 0.00234 0.00000 52 7 C 1S 0.00008 0.00000 0.00012 0.00000 0.00000 53 2S -0.00086 0.00000 -0.00069 0.00000 0.00000 54 2PX 0.00000 -0.00147 0.00000 0.00000 0.00000 55 2PY -0.00126 0.00000 0.00101 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 57 3S -0.00482 0.00000 -0.00173 0.00000 0.00000 58 3PX 0.00000 -0.00731 0.00000 0.00000 0.00000 59 3PY -0.00173 0.00000 0.00472 0.00000 -0.00001 60 3PZ 0.00000 0.00000 0.00000 -0.00401 0.00000 61 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4YY 0.00002 0.00000 -0.00002 0.00000 0.00000 63 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 64 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 67 8 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 68 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 69 9 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 70 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 71 2PX 0.00033 -0.00005 0.00142 -0.00069 0.00000 72 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 73 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 74 3S -0.00179 0.00240 -0.00730 -0.00371 -0.00008 75 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 76 3PY -0.00436 -0.00073 -0.00396 -0.00206 -0.00019 77 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 78 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 79 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 80 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 81 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 82 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 83 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 84 10 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 85 2S 0.00061 -0.00021 -0.00002 0.00116 0.00001 86 11 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 87 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 88 12 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 89 2S 0.00388 0.00558 0.00301 0.00453 0.00073 90 2PX 0.01298 0.00132 0.00127 0.00978 -0.00076 91 2PY 0.00264 0.00523 -0.00128 0.00241 0.00054 92 2PZ 0.01103 0.00697 0.00176 -0.00164 0.00115 93 3S -0.00921 0.00007 0.00604 0.00745 0.00186 94 3PX 0.00556 -0.00475 0.00058 0.00672 -0.00063 95 3PY -0.00043 0.00523 -0.00005 0.00065 0.00051 96 3PZ 0.00618 0.00738 0.00054 -0.00173 0.00099 97 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 98 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 99 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 100 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 101 4XZ 0.00049 0.00005 0.00004 -0.00001 -0.00007 102 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 103 13 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 104 2S -0.01233 0.00418 -0.00036 -0.01455 -0.00037 105 14 H 1S -0.00058 -0.00514 0.00029 -0.00014 0.00014 106 2S 0.00030 -0.01846 0.00080 0.00093 0.00097 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 109 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 112 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 113 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 114 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 123 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 124 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 125 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 126 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 127 3S -0.00177 -0.00094 -0.00113 -0.00043 -0.00001 128 3PX 0.00011 -0.00059 0.00097 -0.00094 -0.00002 129 3PY -0.00123 0.00116 -0.00044 -0.00006 0.00002 130 3PZ -0.00072 -0.00159 0.00065 -0.00004 0.00001 131 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 132 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 133 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 134 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 135 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 136 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 137 17 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 138 2S -0.00042 0.00022 0.00050 0.00164 0.00004 139 2PX 0.00079 0.00633 0.00133 0.00765 0.00007 140 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 141 2PZ 0.00331 0.00876 0.00159 0.00194 0.00012 142 3S 0.00510 0.00666 0.00275 0.00512 0.00023 143 3PX -0.00093 0.00518 0.00187 0.01335 0.00045 144 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 145 3PZ 0.00746 0.01398 0.00240 -0.00059 0.00034 146 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 147 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 148 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 149 4XY 0.00000 0.00005 0.00005 0.00007 0.00000 150 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 151 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 154 19 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 155 2S 0.00026 0.00073 0.00006 0.00092 0.00000 156 20 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 157 2S -0.00765 -0.00799 0.00015 -0.00894 -0.00008 158 21 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 159 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 161 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 162 2PX -0.00087 -0.00197 -0.00011 -0.00039 0.00000 163 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 164 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 165 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 166 3PX -0.00682 -0.01004 -0.00059 -0.00203 0.00012 167 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 168 3PZ -0.00190 -0.00202 -0.00017 0.00198 0.00002 169 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 170 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 171 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 172 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 174 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 181 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 182 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 183 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00025 0.00133 13 4XY 0.00000 0.00000 0.00048 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 2 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00010 17 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 18 3 C 1S 0.00002 -0.00013 -0.00001 -0.00004 -0.00012 19 2S -0.00043 0.00173 0.00016 0.00036 0.00130 20 2PX -0.00002 0.00080 0.00019 0.00088 0.00045 21 2PY -0.00022 0.00178 0.00000 0.00026 -0.00003 22 2PZ -0.00034 -0.00096 0.00046 0.00041 0.00165 23 3S -0.00140 0.00251 0.00005 0.00010 0.00034 24 3PX -0.00001 0.00079 0.00019 0.00087 0.00004 25 3PY -0.00040 0.00099 -0.00001 0.00000 -0.00001 26 3PZ -0.00031 -0.00082 0.00007 0.00004 0.00004 27 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 28 4YY 0.00004 -0.00009 0.00000 -0.00003 0.00000 29 4ZZ -0.00015 0.00002 0.00001 0.00003 -0.00008 30 4XY 0.00000 -0.00003 0.00000 -0.00002 0.00000 31 4XZ -0.00005 0.00005 0.00002 -0.00003 0.00000 32 4YZ 0.00001 -0.00007 0.00000 -0.00004 0.00002 33 4 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 34 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 37 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 38 2PY 0.00014 -0.00002 0.00001 0.00000 0.00010 39 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 40 3S 0.00043 -0.00010 0.00001 -0.00002 0.00014 41 3PX -0.00002 0.00007 0.00003 0.00011 0.00001 42 3PY 0.00069 -0.00016 0.00000 -0.00001 0.00018 43 3PZ 0.00000 -0.00004 0.00002 0.00001 0.00002 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 0.00001 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00002 0.00001 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 59 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 75 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 76 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 77 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 88 12 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 89 2S -0.00027 -0.00002 0.00046 0.00104 0.00035 90 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 91 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 92 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 93 3S -0.00154 0.00016 0.00022 0.00071 0.00022 94 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 95 3PY -0.00035 0.00007 0.00011 0.00017 0.00003 96 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 97 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 98 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 99 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 100 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 101 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 102 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 103 13 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 104 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 105 14 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 106 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 0.00001 0.00000 0.00002 0.00001 128 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 129 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 130 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 0.00001 0.00008 0.00001 139 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 140 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 141 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 142 3S -0.00026 0.00013 0.00005 0.00025 0.00002 143 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 144 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 145 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 146 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 157 2S -0.00004 0.00022 0.00000 0.00006 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21686 17 2S 0.11421 0.16206 18 3 C 1S 0.00000 0.00017 2.05295 19 2S -0.00017 -0.00257 -0.01349 0.32502 20 2PX -0.00001 0.00006 0.00000 0.00000 0.36340 21 2PY -0.00045 -0.00632 0.00000 0.00000 0.00000 22 2PZ -0.00024 -0.00279 0.00000 0.00000 0.00000 23 3S -0.00377 -0.01257 -0.02978 0.19850 0.00000 24 3PX 0.00002 0.00033 0.00000 0.00000 0.12722 25 3PY -0.00018 -0.00268 0.00000 0.00000 0.00000 26 3PZ -0.00156 -0.00479 0.00000 0.00000 0.00000 27 4XX 0.00000 -0.00002 -0.00099 -0.00888 0.00000 28 4YY 0.00008 0.00091 -0.00134 -0.00218 0.00000 29 4ZZ -0.00002 -0.00054 -0.00138 -0.00161 0.00000 30 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 32 4YZ 0.00006 0.00015 0.00000 0.00000 0.00000 33 4 H 1S -0.00001 -0.00100 -0.00202 0.03148 0.01813 34 2S -0.00094 -0.00541 -0.00127 0.01258 0.01204 35 5 C 1S 0.00000 0.00000 0.00000 -0.00047 0.00000 36 2S 0.00000 0.00013 -0.00047 0.00944 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.01700 38 2PY 0.00000 0.00051 -0.00258 0.03986 0.00000 39 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 40 3S 0.00014 0.00198 -0.00031 0.01123 0.00000 41 3PX 0.00000 -0.00003 0.00000 0.00000 0.02856 42 3PY 0.00033 0.00371 -0.00164 0.02304 0.00000 43 3PZ -0.00001 0.00008 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00038 0.00000 45 4YY 0.00000 -0.00001 -0.00025 0.00350 0.00000 46 4ZZ 0.00000 0.00000 0.00000 -0.00051 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00210 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00002 51 2S 0.00000 -0.00014 0.00019 -0.00256 -0.00052 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 0.00000 -0.00010 -0.00003 54 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00004 55 2PY 0.00000 0.00006 0.00000 -0.00025 -0.00002 56 2PZ 0.00000 0.00000 0.00000 -0.00015 -0.00004 57 3S 0.00000 0.00024 0.00005 -0.00118 -0.00027 58 3PX 0.00000 0.00003 0.00001 -0.00012 -0.00092 59 3PY -0.00003 -0.00007 0.00006 -0.00137 -0.00029 60 3PZ 0.00000 0.00002 0.00006 -0.00129 -0.00060 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 63 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00013 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00007 0.00000 0.00000 -0.00001 71 2PX 0.00000 0.00003 0.00000 0.00000 -0.00001 72 2PY 0.00000 0.00030 0.00000 0.00000 0.00001 73 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.00002 74 3S 0.00008 0.00141 0.00002 -0.00041 -0.00039 75 3PX 0.00000 0.00013 0.00001 -0.00020 -0.00009 76 3PY 0.00025 0.00311 0.00001 -0.00024 0.00051 77 3PZ 0.00000 0.00010 0.00001 -0.00017 -0.00020 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00011 0.00000 0.00001 0.00015 88 12 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 89 2S -0.00012 -0.00240 0.00000 -0.00004 -0.00009 90 2PX -0.00019 -0.00316 0.00000 -0.00008 0.00002 91 2PY -0.00029 -0.00449 0.00000 0.00000 0.00000 92 2PZ -0.00008 -0.00120 0.00000 -0.00016 -0.00019 93 3S -0.00437 -0.01596 0.00004 -0.00066 -0.00255 94 3PX -0.00234 -0.00737 0.00006 -0.00109 0.00015 95 3PY -0.00114 -0.00496 0.00000 0.00003 0.00006 96 3PZ -0.00094 -0.00275 0.00010 -0.00166 -0.00039 97 4XX -0.00001 -0.00024 0.00000 0.00000 -0.00002 98 4YY 0.00005 0.00067 0.00000 0.00000 0.00000 99 4ZZ -0.00001 -0.00013 0.00000 0.00001 0.00006 100 4XY 0.00003 0.00007 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00005 0.00000 0.00001 0.00002 102 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 -0.00031 0.00000 0.00000 0.00000 104 2S -0.00041 -0.00063 0.00000 0.00013 0.00022 105 14 H 1S 0.00000 -0.00013 0.00000 0.00000 -0.00001 106 2S -0.00018 -0.00059 0.00000 -0.00005 -0.00052 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 0.00000 -0.00002 -0.00024 113 3PX 0.00000 -0.00004 0.00000 -0.00003 0.00053 114 3PY 0.00000 -0.00004 0.00000 0.00000 0.00004 115 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00026 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 127 3S 0.00003 0.00066 0.00001 -0.00029 -0.00025 128 3PX 0.00000 0.00005 0.00000 -0.00001 -0.00021 129 3PY 0.00005 0.00074 0.00000 -0.00018 0.00040 130 3PZ -0.00001 0.00002 0.00001 -0.00034 -0.00111 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 138 2S -0.00001 -0.00037 0.00000 -0.00001 -0.00002 139 2PX -0.00003 -0.00091 0.00000 -0.00002 -0.00001 140 2PY -0.00003 -0.00095 0.00000 0.00000 0.00000 141 2PZ -0.00001 -0.00047 0.00000 -0.00005 0.00000 142 3S -0.00086 -0.00526 0.00001 0.00020 -0.00047 143 3PX -0.00095 -0.00376 0.00002 -0.00076 -0.00013 144 3PY 0.00036 0.00076 0.00000 0.00000 0.00000 145 3PZ -0.00025 -0.00182 0.00007 -0.00059 -0.00077 146 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00001 151 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00006 0.00000 0.00000 0.00002 156 20 H 1S -0.00001 -0.00034 0.00000 0.00000 0.00000 157 2S -0.00024 0.00005 0.00000 0.00007 -0.00008 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00001 0.00000 -0.00001 0.00050 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00009 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 3S -0.00001 0.00068 0.00000 -0.00004 -0.00014 166 3PX -0.00005 0.00025 0.00000 -0.00012 -0.00028 167 3PY -0.00001 0.00051 0.00000 0.00000 -0.00004 168 3PZ 0.00000 0.00013 0.00000 -0.00008 -0.00008 169 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 181 3PX 0.00000 -0.00001 0.00000 0.00001 0.00004 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.41334 22 2PZ 0.00000 0.39763 23 3S 0.00000 0.00000 0.24262 24 3PX 0.00000 0.00000 0.00000 0.15162 25 3PY 0.07743 0.00000 0.00000 0.00000 0.05597 26 3PZ 0.00000 0.07064 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00516 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00166 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00036 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.02480 0.05555 0.04384 0.00879 0.01008 34 2S 0.01573 0.03693 0.03818 0.00851 0.00799 35 5 C 1S -0.00258 0.00000 -0.00031 0.00000 -0.00164 36 2S 0.03986 0.00000 0.01123 0.00000 0.02304 37 2PX 0.00000 0.00000 0.00000 0.02856 0.00000 38 2PY 0.09660 0.00000 0.03185 0.00000 0.01794 39 2PZ 0.00000 0.00487 0.00000 0.00000 0.00000 40 3S 0.03185 0.00000 -0.00469 0.00000 0.01201 41 3PX 0.00000 0.00000 0.00000 0.05007 0.00000 42 3PY 0.01794 0.00000 0.01201 0.00000 0.00204 43 3PZ 0.00000 0.01310 0.00000 0.00000 0.00000 44 4XX -0.00085 0.00000 -0.00089 0.00000 -0.00071 45 4YY 0.00213 0.00000 0.00372 0.00000 0.00108 46 4ZZ -0.00132 0.00000 -0.00191 0.00000 -0.00198 47 4XY 0.00000 0.00000 0.00000 0.00132 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00201 0.00000 0.00000 0.00000 50 6 H 1S -0.00056 -0.00012 -0.00419 0.00002 -0.00349 51 2S -0.00814 -0.00191 -0.01671 -0.00040 -0.01356 52 7 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00009 53 2S -0.00031 -0.00004 -0.00089 -0.00018 -0.00205 54 2PX -0.00001 -0.00003 0.00005 -0.00114 -0.00027 55 2PY -0.00052 -0.00005 -0.00509 0.00001 -0.00537 56 2PZ -0.00035 -0.00004 0.00134 0.00000 0.00097 57 3S -0.00173 -0.00161 -0.00103 0.00001 -0.00372 58 3PX -0.00048 -0.00027 -0.00067 -0.00431 -0.00149 59 3PY 0.00050 -0.00025 -0.00699 -0.00010 -0.00236 60 3PZ -0.00215 -0.00015 0.00340 -0.00091 0.00226 61 4XX 0.00000 0.00000 -0.00009 -0.00001 -0.00019 62 4YY 0.00014 0.00001 0.00043 -0.00002 0.00069 63 4ZZ -0.00002 -0.00001 -0.00010 0.00007 -0.00016 64 4XY 0.00001 0.00000 0.00001 0.00003 0.00000 65 4XZ 0.00000 0.00000 -0.00002 0.00011 -0.00001 66 4YZ 0.00010 0.00000 0.00014 0.00001 0.00018 67 8 H 1S 0.00000 0.00000 0.00014 0.00000 0.00033 68 2S 0.00051 0.00003 0.00198 -0.00003 0.00371 69 9 C 1S 0.00000 0.00000 0.00002 0.00002 0.00001 70 2S 0.00000 0.00000 -0.00039 -0.00043 -0.00016 71 2PX -0.00001 0.00000 -0.00086 -0.00038 -0.00031 72 2PY 0.00001 -0.00002 -0.00022 0.00026 0.00009 73 2PZ -0.00001 0.00000 -0.00060 -0.00047 -0.00065 74 3S -0.00030 -0.00020 -0.00439 -0.00237 -0.00184 75 3PX -0.00046 0.00011 -0.00341 -0.00037 -0.00113 76 3PY 0.00007 -0.00086 -0.00133 0.00214 -0.00002 77 3PZ -0.00030 0.00004 -0.00199 -0.00093 -0.00161 78 4XX 0.00000 0.00000 -0.00001 0.00003 -0.00005 79 4YY 0.00000 0.00000 0.00001 -0.00004 0.00003 80 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00002 81 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 82 4XZ 0.00000 0.00000 -0.00003 -0.00001 -0.00002 83 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 84 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 85 2S 0.00000 -0.00001 0.00028 0.00003 0.00029 86 11 H 1S 0.00000 0.00000 0.00005 0.00010 -0.00002 87 2S -0.00002 -0.00003 0.00065 0.00191 -0.00035 88 12 C 1S 0.00000 0.00000 0.00002 0.00009 0.00000 89 2S 0.00000 -0.00012 -0.00047 -0.00146 -0.00004 90 2PX 0.00000 -0.00031 0.00035 0.00045 -0.00005 91 2PY 0.00000 0.00000 -0.00002 0.00002 0.00016 92 2PZ 0.00000 -0.00028 -0.00160 -0.00203 -0.00013 93 3S 0.00001 -0.00116 0.00222 -0.00920 -0.00016 94 3PX 0.00003 -0.00344 0.00148 0.00060 -0.00004 95 3PY 0.00011 0.00005 0.00006 0.00013 0.00099 96 3PZ -0.00001 -0.00190 -0.00185 -0.00171 -0.00019 97 4XX 0.00000 0.00001 -0.00004 -0.00025 -0.00001 98 4YY 0.00000 0.00000 -0.00007 -0.00001 0.00000 99 4ZZ 0.00000 0.00003 0.00019 0.00049 0.00001 100 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 101 4XZ 0.00000 0.00003 0.00004 0.00004 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 103 13 H 1S 0.00000 0.00000 0.00006 0.00008 0.00003 104 2S 0.00002 0.00019 0.00094 0.00158 0.00035 105 14 H 1S 0.00000 0.00000 -0.00016 -0.00087 -0.00001 106 2S 0.00001 0.00011 -0.00131 -0.00288 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00025 0.00000 109 2PX 0.00000 0.00000 0.00001 -0.00022 -0.00001 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00005 -0.00014 0.00001 112 3S 0.00000 -0.00002 0.00002 -0.00208 0.00000 113 3PX 0.00002 0.00008 0.00017 0.00238 0.00009 114 3PY 0.00000 0.00000 0.00013 0.00013 -0.00004 115 3PZ 0.00001 0.00000 0.00005 -0.00089 0.00004 116 4XX 0.00000 0.00000 0.00002 0.00006 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 123 2S 0.00000 -0.00001 -0.00001 -0.00032 -0.00004 124 2PX 0.00000 -0.00002 -0.00016 -0.00020 -0.00025 125 2PY 0.00000 0.00000 -0.00012 0.00015 0.00002 126 2PZ -0.00001 -0.00003 -0.00032 -0.00159 -0.00061 127 3S -0.00006 -0.00076 -0.00137 -0.00201 -0.00061 128 3PX -0.00025 -0.00064 -0.00085 0.00035 -0.00127 129 3PY 0.00006 -0.00004 -0.00060 0.00170 0.00008 130 3PZ -0.00014 -0.00150 -0.00140 -0.00578 -0.00167 131 4XX 0.00000 0.00000 -0.00001 -0.00002 -0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00001 0.00007 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 137 17 C 1S 0.00000 0.00000 0.00001 0.00003 0.00000 138 2S 0.00000 -0.00004 -0.00009 -0.00061 0.00000 139 2PX 0.00000 -0.00006 0.00021 -0.00021 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00016 141 2PZ 0.00000 -0.00010 -0.00006 -0.00082 0.00000 142 3S 0.00000 0.00027 0.00091 -0.00256 0.00000 143 3PX 0.00000 -0.00205 0.00102 0.00031 0.00000 144 3PY -0.00005 0.00000 0.00000 0.00000 -0.00011 145 3PZ 0.00000 -0.00030 0.00016 -0.00388 0.00000 146 4XX 0.00000 0.00000 -0.00005 0.00002 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00004 0.00000 148 4ZZ 0.00000 0.00001 0.00011 0.00017 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00001 -0.00001 0.00004 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00004 0.00032 0.00001 154 19 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 155 2S 0.00001 0.00002 0.00020 0.00026 0.00032 156 20 H 1S 0.00000 0.00000 0.00003 -0.00006 0.00004 157 2S 0.00001 0.00005 0.00037 -0.00054 0.00033 158 21 H 1S 0.00000 0.00000 -0.00015 -0.00044 0.00001 159 2S -0.00004 0.00000 -0.00179 0.00120 -0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00010 -0.00008 0.00000 162 2PX 0.00000 0.00000 0.00018 -0.00018 -0.00001 163 2PY 0.00000 0.00000 0.00001 -0.00004 -0.00001 164 2PZ 0.00000 0.00000 0.00029 0.00008 -0.00003 165 3S 0.00000 -0.00011 -0.00057 -0.00076 0.00000 166 3PX -0.00001 -0.00020 0.00160 -0.00068 -0.00007 167 3PY -0.00001 -0.00003 0.00005 -0.00039 -0.00006 168 3PZ -0.00001 0.00003 0.00200 0.00100 -0.00014 169 4XX 0.00000 0.00000 0.00002 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 -0.00005 0.00000 171 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 174 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00002 -0.00001 0.00001 177 2PX 0.00000 0.00000 0.00001 0.00006 0.00000 178 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00010 0.00000 180 3S 0.00000 0.00000 0.00017 -0.00013 -0.00001 181 3PX 0.00000 0.00003 0.00011 0.00073 0.00007 182 3PY -0.00001 0.00000 0.00008 -0.00038 -0.00006 183 3PZ 0.00001 0.00001 0.00001 0.00118 0.00006 184 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PZ 0.06052 27 4XX 0.00000 0.00073 28 4YY 0.00000 0.00003 0.00109 29 4ZZ 0.00000 0.00008 -0.00017 0.00107 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00080 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.02195 -0.00032 -0.00076 0.00154 0.00081 34 2S 0.01782 0.00038 -0.00119 0.00217 0.00018 35 5 C 1S 0.00000 0.00000 -0.00025 0.00000 0.00000 36 2S 0.00000 -0.00038 0.00350 -0.00051 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00210 38 2PY 0.00000 -0.00085 0.00213 -0.00132 0.00000 39 2PZ 0.01310 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00089 0.00372 -0.00191 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00132 42 3PY 0.00000 -0.00071 0.00108 -0.00198 0.00000 43 3PZ 0.01632 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 45 4YY 0.00000 -0.00006 -0.00008 -0.00001 0.00000 46 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00045 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00027 0.00000 0.00002 0.00000 0.00002 51 2S 0.00063 0.00011 -0.00016 0.00015 0.00009 52 7 C 1S -0.00010 0.00000 0.00000 0.00000 0.00000 53 2S 0.00057 0.00000 0.00002 0.00000 0.00000 54 2PX -0.00014 0.00000 0.00001 0.00000 0.00001 55 2PY 0.00032 0.00000 0.00006 -0.00001 0.00000 56 2PZ 0.00043 0.00000 0.00002 0.00001 0.00002 57 3S -0.00096 0.00003 0.00012 0.00002 0.00000 58 3PX -0.00068 0.00002 0.00004 -0.00004 0.00016 59 3PY 0.00047 0.00000 0.00017 0.00005 -0.00001 60 3PZ -0.00075 -0.00002 -0.00004 0.00011 0.00008 61 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ -0.00004 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00008 0.00000 -0.00001 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00004 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00048 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 74 3S -0.00023 0.00003 0.00003 -0.00004 -0.00002 75 3PX -0.00128 0.00001 -0.00001 0.00002 0.00000 76 3PY -0.00241 0.00000 0.00004 -0.00005 0.00001 77 3PZ 0.00010 0.00001 -0.00001 -0.00001 0.00000 78 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S 0.00014 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 87 2S -0.00010 0.00000 0.00000 0.00000 -0.00001 88 12 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 89 2S -0.00043 0.00000 0.00000 0.00001 0.00000 90 2PX 0.00016 0.00000 0.00000 0.00003 0.00000 91 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00095 0.00002 0.00000 0.00002 0.00000 93 3S 0.00283 0.00008 -0.00012 0.00015 0.00000 94 3PX -0.00115 0.00007 -0.00009 0.00020 0.00000 95 3PY -0.00005 0.00000 0.00000 0.00000 0.00002 96 3PZ -0.00104 0.00019 -0.00010 0.00009 0.00000 97 4XX 0.00012 0.00000 0.00000 0.00000 0.00000 98 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 104 2S 0.00037 0.00000 0.00000 -0.00002 0.00000 105 14 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 106 2S -0.00055 -0.00001 0.00000 0.00002 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00003 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00027 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00059 0.00001 0.00000 0.00000 0.00001 114 3PY 0.00006 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 116 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 123 2S -0.00034 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00100 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00158 0.00000 0.00000 0.00000 0.00000 127 3S -0.00297 0.00001 0.00001 -0.00001 0.00000 128 3PX -0.00405 0.00000 -0.00001 0.00001 0.00000 129 3PY 0.00132 0.00000 0.00001 -0.00002 0.00000 130 3PZ -0.00532 0.00001 0.00001 0.00003 -0.00001 131 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00008 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 138 2S -0.00103 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00061 0.00000 0.00000 0.00001 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00147 0.00000 0.00000 0.00002 0.00000 142 3S -0.00279 -0.00001 -0.00004 0.00011 0.00000 143 3PX -0.00316 -0.00001 -0.00004 0.00019 0.00000 144 3PY -0.00001 0.00000 0.00000 0.00000 0.00002 145 3PZ -0.00336 -0.00008 -0.00009 0.00031 0.00000 146 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 147 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00030 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00008 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 155 2S 0.00051 0.00000 0.00000 0.00000 0.00000 156 20 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 0.00000 0.00000 -0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00002 0.00001 0.00000 0.00002 0.00000 160 22 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 161 2S -0.00013 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00017 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00031 0.00000 0.00000 0.00000 0.00000 165 3S -0.00062 0.00000 0.00000 -0.00001 0.00000 166 3PX 0.00121 0.00003 0.00000 -0.00004 -0.00001 167 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00138 0.00002 0.00000 -0.00002 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00002 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 180 3S 0.00011 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00048 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00020 0.00000 0.00000 0.00000 0.00000 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00000 0.00133 33 4 H 1S 0.00152 0.00264 0.21712 34 2S 0.00026 0.00060 0.11549 0.16461 35 5 C 1S 0.00000 0.00000 0.00000 0.00019 2.05295 36 2S 0.00000 0.00000 -0.00017 -0.00256 -0.01349 37 2PX 0.00000 0.00000 -0.00002 -0.00052 0.00000 38 2PY 0.00000 0.00000 -0.00056 -0.00814 0.00000 39 2PZ 0.00000 0.00201 -0.00012 -0.00191 0.00000 40 3S 0.00000 0.00000 -0.00419 -0.01671 -0.02978 41 3PX 0.00000 0.00000 0.00002 -0.00040 0.00000 42 3PY 0.00000 0.00000 -0.00349 -0.01356 0.00000 43 3PZ 0.00000 0.00045 0.00027 0.00063 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00011 -0.00099 45 4YY 0.00000 0.00000 0.00002 -0.00016 -0.00134 46 4ZZ 0.00000 0.00000 0.00000 0.00015 -0.00138 47 4XY 0.00000 0.00000 0.00002 0.00009 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00024 0.00006 0.00028 0.00000 50 6 H 1S 0.00000 0.00006 -0.00001 -0.00091 -0.00202 51 2S 0.00000 0.00028 -0.00091 -0.00540 -0.00127 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00003 0.00000 0.00013 -0.00054 54 2PX 0.00000 0.00001 0.00000 0.00001 -0.00019 55 2PY 0.00000 0.00008 0.00000 0.00019 -0.00063 56 2PZ 0.00000 0.00003 0.00000 0.00033 -0.00203 57 3S 0.00001 0.00022 0.00010 0.00160 -0.00062 58 3PX -0.00003 0.00004 0.00001 0.00002 -0.00001 59 3PY 0.00000 0.00021 0.00005 0.00097 -0.00059 60 3PZ 0.00000 0.00003 0.00019 0.00234 -0.00147 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YY 0.00000 0.00000 0.00000 -0.00002 0.00002 63 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00013 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 0.00000 -0.00014 0.00017 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 -0.00001 0.00000 -0.00001 0.00004 75 3PX 0.00000 -0.00003 0.00000 -0.00004 0.00006 76 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 77 3PZ 0.00000 -0.00001 0.00000 -0.00007 0.00010 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00000 0.00008 0.00000 90 2PX 0.00003 0.00000 0.00000 0.00017 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 92 2PZ 0.00004 0.00000 0.00000 0.00022 0.00000 93 3S 0.00009 0.00000 0.00007 0.00129 0.00002 94 3PX 0.00010 -0.00001 0.00012 0.00155 0.00001 95 3PY 0.00000 -0.00006 0.00001 0.00015 0.00001 96 3PZ 0.00014 0.00000 0.00008 0.00141 0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00017 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 0.00000 0.00000 -0.00002 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00013 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00011 0.00000 115 3PZ 0.00000 0.00000 -0.00004 -0.00018 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00001 0.00001 0.00019 0.00001 128 3PX 0.00000 -0.00001 0.00000 -0.00005 0.00002 129 3PY 0.00000 0.00001 0.00001 0.00018 0.00000 130 3PZ 0.00001 0.00002 0.00001 0.00019 0.00007 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00002 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00001 0.00000 0.00000 0.00013 0.00000 142 3S 0.00002 0.00000 -0.00001 -0.00027 0.00001 143 3PX 0.00002 0.00000 0.00004 0.00048 0.00000 144 3PY 0.00000 -0.00001 0.00002 0.00021 0.00000 145 3PZ 0.00013 0.00000 -0.00003 0.00005 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00017 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 159 2S 0.00000 0.00000 0.00013 0.00095 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00024 0.00000 166 3PX -0.00001 0.00000 -0.00001 0.00005 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 -0.00004 -0.00013 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.32502 37 2PX 0.00000 0.36340 38 2PY 0.00000 0.00000 0.41334 39 2PZ 0.00000 0.00000 0.00000 0.39763 40 3S 0.19850 0.00000 0.00000 0.00000 0.24262 41 3PX 0.00000 0.12722 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.07743 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.07064 0.00000 44 4XX -0.00888 0.00000 0.00000 0.00000 -0.00516 45 4YY -0.00218 0.00000 0.00000 0.00000 -0.00166 46 4ZZ -0.00161 0.00000 0.00000 0.00000 -0.00036 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03148 0.01813 0.02480 0.05555 0.04384 51 2S 0.01258 0.01204 0.01572 0.03693 0.03818 52 7 C 1S -0.00058 -0.00017 -0.00061 -0.00214 0.00077 53 2S 0.01165 0.00256 0.00938 0.03102 0.00450 54 2PX 0.00306 0.00940 0.00141 0.01353 0.00095 55 2PY 0.00912 0.00032 -0.00045 0.02418 0.01001 56 2PZ 0.03058 0.01712 0.02538 0.03246 0.01354 57 3S 0.01317 0.00072 0.00611 0.03379 -0.01642 58 3PX 0.00051 0.02020 0.00050 0.00594 0.00010 59 3PY 0.00697 -0.00091 -0.00052 0.01045 0.00379 60 3PZ 0.01742 0.00899 0.01136 0.00298 0.00294 61 4XX -0.00053 0.00006 -0.00018 -0.00082 -0.00034 62 4YY -0.00043 -0.00002 -0.00022 -0.00034 -0.00140 63 4ZZ 0.00173 0.00080 0.00178 -0.00096 0.00251 64 4XY 0.00016 0.00019 0.00000 0.00046 0.00005 65 4XZ 0.00036 0.00088 0.00026 0.00041 0.00010 66 4YZ 0.00130 0.00045 -0.00003 0.00165 0.00034 67 8 H 1S -0.00017 -0.00001 -0.00045 -0.00024 -0.00377 68 2S -0.00257 0.00006 -0.00632 -0.00279 -0.01257 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 70 2S -0.00004 -0.00009 0.00000 -0.00012 -0.00047 71 2PX -0.00008 0.00002 0.00000 -0.00031 0.00035 72 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 73 2PZ -0.00016 -0.00019 0.00000 -0.00028 -0.00160 74 3S -0.00066 -0.00255 0.00001 -0.00116 0.00222 75 3PX -0.00109 0.00015 0.00003 -0.00344 0.00148 76 3PY 0.00003 0.00006 0.00011 0.00005 0.00006 77 3PZ -0.00166 -0.00039 -0.00001 -0.00190 -0.00185 78 4XX 0.00000 -0.00002 0.00000 0.00001 -0.00004 79 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 80 4ZZ 0.00001 0.00006 0.00000 0.00003 0.00019 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00001 0.00002 0.00000 0.00003 0.00004 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 85 2S 0.00013 0.00022 0.00002 0.00019 0.00094 86 11 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00016 87 2S -0.00005 -0.00052 0.00001 0.00011 -0.00131 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 89 2S 0.00000 -0.00001 0.00000 0.00000 -0.00039 90 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00086 91 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00022 92 2PZ -0.00001 -0.00002 -0.00001 0.00000 -0.00060 93 3S -0.00041 -0.00039 -0.00030 -0.00020 -0.00439 94 3PX -0.00020 -0.00009 -0.00046 0.00011 -0.00341 95 3PY -0.00024 0.00051 0.00007 -0.00086 -0.00133 96 3PZ -0.00017 -0.00020 -0.00030 0.00004 -0.00199 97 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 101 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 102 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00028 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 106 2S 0.00001 0.00015 -0.00002 -0.00003 0.00065 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 112 3S -0.00002 -0.00024 0.00000 -0.00002 0.00002 113 3PX -0.00003 0.00053 0.00002 0.00008 0.00017 114 3PY 0.00000 0.00004 0.00000 0.00000 0.00013 115 3PZ -0.00002 -0.00026 0.00001 0.00000 0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S -0.00001 -0.00002 0.00000 -0.00004 -0.00009 124 2PX -0.00002 -0.00001 0.00000 -0.00006 0.00021 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00005 0.00000 0.00000 -0.00010 -0.00006 127 3S 0.00020 -0.00047 0.00000 0.00027 0.00091 128 3PX -0.00076 -0.00013 0.00000 -0.00205 0.00102 129 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 130 3PZ -0.00059 -0.00077 0.00000 -0.00030 0.00016 131 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00011 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00001 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 139 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00016 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00012 141 2PZ 0.00000 -0.00003 -0.00001 -0.00003 -0.00032 142 3S -0.00029 -0.00025 -0.00006 -0.00076 -0.00137 143 3PX -0.00001 -0.00021 -0.00025 -0.00064 -0.00085 144 3PY -0.00018 0.00040 0.00006 -0.00004 -0.00060 145 3PZ -0.00034 -0.00111 -0.00014 -0.00150 -0.00140 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00000 0.00004 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 155 2S 0.00007 -0.00008 0.00001 0.00005 0.00037 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 157 2S 0.00000 0.00002 0.00001 0.00002 0.00020 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 159 2S -0.00001 0.00050 -0.00004 0.00000 -0.00179 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00002 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00001 0.00000 0.00000 0.00017 166 3PX 0.00001 0.00004 0.00000 0.00003 0.00011 167 3PY 0.00000 -0.00003 -0.00001 0.00000 0.00008 168 3PZ 0.00000 0.00006 0.00001 0.00001 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00018 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00029 180 3S -0.00004 -0.00014 0.00000 -0.00011 -0.00057 181 3PX -0.00012 -0.00028 -0.00001 -0.00020 0.00160 182 3PY 0.00000 -0.00004 -0.00001 -0.00003 0.00005 183 3PZ -0.00008 -0.00008 -0.00001 0.00003 0.00200 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 41 42 43 44 45 41 3PX 0.15162 42 3PY 0.00000 0.05597 43 3PZ 0.00000 0.00000 0.06052 44 4XX 0.00000 0.00000 0.00000 0.00073 45 4YY 0.00000 0.00000 0.00000 0.00003 0.00109 46 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00017 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00879 0.01008 0.02195 -0.00032 -0.00076 51 2S 0.00851 0.00799 0.01782 0.00038 -0.00119 52 7 C 1S 0.00021 -0.00044 -0.00036 0.00001 0.00001 53 2S -0.00032 0.00423 0.01359 -0.00032 -0.00043 54 2PX 0.01835 0.00039 0.00486 0.00005 -0.00007 55 2PY -0.00098 0.00110 0.00776 -0.00016 -0.00024 56 2PZ 0.00730 0.01386 0.00066 -0.00054 -0.00065 57 3S -0.00311 0.00209 0.01382 -0.00084 -0.00069 58 3PX 0.03463 -0.00070 0.00466 -0.00020 -0.00021 59 3PY -0.00164 0.00153 0.00395 -0.00029 -0.00055 60 3PZ 0.00639 0.01037 0.00040 0.00007 -0.00034 61 4XX -0.00035 -0.00047 0.00005 0.00001 -0.00001 62 4YY -0.00001 -0.00040 -0.00031 0.00000 0.00004 63 4ZZ 0.00079 0.00099 -0.00082 -0.00002 -0.00009 64 4XY 0.00019 -0.00001 0.00007 0.00000 0.00000 65 4XZ 0.00087 0.00000 0.00004 0.00000 -0.00003 66 4YZ 0.00004 -0.00001 0.00004 -0.00004 0.00000 67 8 H 1S 0.00002 -0.00018 -0.00156 0.00000 0.00008 68 2S 0.00033 -0.00268 -0.00479 -0.00002 0.00091 69 9 C 1S 0.00009 0.00000 0.00004 0.00000 0.00000 70 2S -0.00146 -0.00004 -0.00043 0.00000 0.00000 71 2PX 0.00045 -0.00005 0.00016 0.00000 0.00000 72 2PY 0.00002 0.00016 -0.00003 0.00000 0.00000 73 2PZ -0.00203 -0.00013 -0.00095 0.00002 0.00000 74 3S -0.00920 -0.00016 0.00283 0.00008 -0.00012 75 3PX 0.00060 -0.00004 -0.00115 0.00007 -0.00009 76 3PY 0.00013 0.00099 -0.00005 0.00000 0.00000 77 3PZ -0.00171 -0.00019 -0.00104 0.00019 -0.00010 78 4XX -0.00025 -0.00001 0.00012 0.00000 0.00000 79 4YY -0.00001 0.00000 -0.00007 0.00000 0.00000 80 4ZZ 0.00049 0.00001 0.00006 0.00000 0.00000 81 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 82 4XZ 0.00004 0.00000 0.00006 0.00000 0.00000 83 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 84 10 H 1S 0.00008 0.00003 0.00008 0.00000 0.00000 85 2S 0.00158 0.00035 0.00037 0.00000 0.00000 86 11 H 1S -0.00087 -0.00001 -0.00002 0.00000 0.00000 87 2S -0.00288 0.00000 -0.00055 -0.00001 0.00000 88 12 C 1S 0.00002 0.00001 0.00000 0.00000 0.00000 89 2S -0.00043 -0.00016 -0.00004 0.00000 0.00000 90 2PX -0.00038 -0.00031 -0.00048 0.00000 0.00000 91 2PY 0.00026 0.00009 -0.00050 0.00000 0.00000 92 2PZ -0.00047 -0.00065 0.00004 0.00000 0.00000 93 3S -0.00237 -0.00184 -0.00023 0.00003 0.00003 94 3PX -0.00037 -0.00113 -0.00128 0.00001 -0.00001 95 3PY 0.00214 -0.00002 -0.00241 0.00000 0.00004 96 3PZ -0.00093 -0.00161 0.00010 0.00001 -0.00001 97 4XX 0.00003 -0.00005 -0.00002 0.00000 0.00000 98 4YY -0.00004 0.00003 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00002 0.00005 0.00000 0.00000 100 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 101 4XZ -0.00001 -0.00002 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 104 2S 0.00003 0.00029 0.00014 0.00000 0.00000 105 14 H 1S 0.00010 -0.00002 0.00003 0.00000 0.00000 106 2S 0.00191 -0.00035 -0.00010 0.00000 0.00000 107 15 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00025 0.00000 -0.00003 0.00000 0.00000 109 2PX -0.00022 -0.00001 -0.00002 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ -0.00014 0.00001 0.00000 0.00000 0.00000 112 3S -0.00208 0.00000 -0.00027 0.00000 0.00000 113 3PX 0.00238 0.00009 0.00059 0.00001 0.00000 114 3PY 0.00013 -0.00004 0.00006 0.00000 0.00000 115 3PZ -0.00089 0.00004 -0.00001 0.00001 0.00000 116 4XX 0.00006 0.00000 0.00002 0.00000 0.00000 117 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00003 0.00000 -0.00001 0.00000 0.00000 119 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 123 2S -0.00061 0.00000 -0.00103 0.00000 0.00000 124 2PX -0.00021 0.00000 -0.00061 0.00000 0.00000 125 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 126 2PZ -0.00082 0.00000 -0.00147 0.00000 0.00000 127 3S -0.00256 0.00000 -0.00279 -0.00001 -0.00004 128 3PX 0.00031 0.00000 -0.00316 -0.00001 -0.00004 129 3PY 0.00000 -0.00011 -0.00001 0.00000 0.00000 130 3PZ -0.00388 0.00000 -0.00336 -0.00008 -0.00009 131 4XX 0.00002 0.00000 -0.00010 0.00000 0.00000 132 4YY -0.00004 0.00000 -0.00004 0.00000 0.00000 133 4ZZ 0.00017 0.00000 0.00030 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00004 0.00000 0.00008 0.00000 0.00000 136 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 137 17 C 1S 0.00001 0.00000 0.00002 0.00000 0.00000 138 2S -0.00032 -0.00004 -0.00034 0.00000 0.00000 139 2PX -0.00020 -0.00025 -0.00100 0.00000 0.00000 140 2PY 0.00015 0.00002 0.00001 0.00000 0.00000 141 2PZ -0.00159 -0.00061 -0.00158 0.00000 0.00000 142 3S -0.00201 -0.00061 -0.00297 0.00001 0.00001 143 3PX 0.00035 -0.00127 -0.00405 0.00000 -0.00001 144 3PY 0.00170 0.00008 0.00132 0.00000 0.00001 145 3PZ -0.00578 -0.00167 -0.00532 0.00001 0.00001 146 4XX -0.00002 -0.00001 -0.00003 0.00000 0.00000 147 4YY 0.00000 0.00001 -0.00002 0.00000 0.00000 148 4ZZ 0.00007 0.00000 0.00008 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 151 4YZ -0.00001 0.00001 -0.00001 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00032 0.00001 0.00008 0.00000 0.00000 154 19 H 1S -0.00006 0.00004 -0.00003 0.00000 0.00000 155 2S -0.00054 0.00033 0.00004 0.00000 0.00000 156 20 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 157 2S 0.00026 0.00032 0.00051 0.00000 0.00000 158 21 H 1S -0.00044 0.00001 0.00000 0.00000 0.00000 159 2S 0.00120 -0.00005 -0.00002 0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S -0.00001 0.00001 0.00002 0.00000 0.00000 162 2PX 0.00006 0.00000 0.00005 0.00000 0.00000 163 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 164 2PZ 0.00010 0.00000 0.00002 0.00000 0.00000 165 3S -0.00013 -0.00001 0.00011 0.00000 0.00000 166 3PX 0.00073 0.00007 0.00048 0.00000 0.00000 167 3PY -0.00038 -0.00006 -0.00003 0.00000 0.00000 168 3PZ 0.00118 0.00006 0.00020 0.00000 0.00000 169 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 170 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 176 2S -0.00008 0.00000 -0.00013 0.00000 0.00000 177 2PX -0.00018 -0.00001 0.00017 0.00000 0.00000 178 2PY -0.00004 -0.00001 -0.00003 0.00000 0.00000 179 2PZ 0.00008 -0.00003 0.00031 0.00000 0.00000 180 3S -0.00076 0.00000 -0.00062 0.00000 0.00000 181 3PX -0.00068 -0.00007 0.00121 0.00003 0.00000 182 3PY -0.00039 -0.00006 -0.00021 0.00000 0.00000 183 3PZ 0.00100 -0.00014 0.00138 0.00002 0.00000 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00005 0.00000 -0.00002 0.00000 0.00000 186 4ZZ 0.00003 0.00000 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00006 0.00000 0.00002 0.00000 0.00000 189 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00107 47 4XY 0.00000 0.00080 48 4XZ 0.00000 0.00000 0.00070 49 4YZ 0.00000 0.00000 0.00000 0.00133 50 6 H 1S 0.00154 0.00081 0.00152 0.00264 0.21712 51 2S 0.00217 0.00018 0.00026 0.00060 0.11549 52 7 C 1S -0.00010 -0.00002 -0.00003 -0.00013 0.00000 53 2S 0.00150 0.00018 0.00035 0.00136 -0.00020 54 2PX 0.00067 0.00022 0.00073 0.00045 -0.00009 55 2PY 0.00179 0.00000 0.00036 -0.00002 0.00000 56 2PZ -0.00083 0.00048 0.00039 0.00154 -0.00061 57 3S 0.00222 0.00007 0.00003 0.00071 -0.00361 58 3PX 0.00072 0.00025 0.00050 0.00006 0.00018 59 3PY 0.00085 0.00001 0.00001 0.00004 -0.00007 60 3PZ -0.00109 0.00014 0.00004 0.00008 -0.00367 61 4XX 0.00002 0.00000 0.00000 -0.00006 0.00001 62 4YY -0.00015 0.00000 -0.00005 0.00001 -0.00001 63 4ZZ 0.00002 -0.00003 0.00005 -0.00007 0.00008 64 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 65 4XZ 0.00003 -0.00002 -0.00003 -0.00004 0.00003 66 4YZ -0.00008 0.00000 0.00000 0.00002 0.00000 67 8 H 1S -0.00002 0.00000 0.00000 0.00006 -0.00001 68 2S -0.00054 0.00001 -0.00002 0.00015 -0.00100 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00001 0.00000 0.00000 71 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00002 0.00000 0.00004 0.00000 0.00000 74 3S 0.00015 0.00000 0.00009 0.00000 0.00007 75 3PX 0.00020 0.00000 0.00010 -0.00001 0.00012 76 3PY 0.00000 0.00002 0.00000 -0.00006 0.00001 77 3PZ 0.00009 0.00000 0.00014 0.00000 0.00008 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00001 -0.00003 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00004 -0.00002 0.00001 -0.00001 0.00000 94 3PX 0.00002 0.00000 0.00000 -0.00003 0.00000 95 3PY -0.00005 0.00001 -0.00001 0.00000 0.00000 96 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00002 0.00000 0.00002 0.00000 0.00000 127 3S 0.00011 0.00000 0.00002 0.00000 -0.00001 128 3PX 0.00019 0.00000 0.00002 0.00000 0.00004 129 3PY 0.00000 0.00002 0.00000 -0.00001 0.00002 130 3PZ 0.00031 0.00000 0.00013 0.00000 -0.00003 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 0.00000 0.00001 0.00001 0.00001 143 3PX 0.00001 0.00000 0.00000 -0.00001 0.00000 144 3PY -0.00002 0.00000 0.00000 0.00001 0.00001 145 3PZ 0.00003 -0.00001 0.00001 0.00002 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00002 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00002 0.00000 0.00000 0.00000 0.00013 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX -0.00004 -0.00001 -0.00001 0.00000 -0.00001 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00002 -0.00001 0.00000 0.00000 -0.00004 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.16461 52 7 C 1S 0.00025 2.05517 53 2S -0.00358 -0.01302 0.32316 54 2PX -0.00147 0.00000 0.00000 0.35994 55 2PY 0.00000 0.00000 0.00000 0.00000 0.40872 56 2PZ -0.00933 0.00000 0.00000 0.00000 0.00000 57 3S -0.01395 -0.03768 0.23764 0.00000 0.00000 58 3PX 0.00008 0.00000 0.00000 0.10672 0.00000 59 3PY -0.00017 0.00000 0.00000 0.00000 0.07894 60 3PZ -0.01490 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00036 -0.00096 -0.00810 0.00000 0.00000 62 4YY -0.00034 -0.00144 0.00102 0.00000 0.00000 63 4ZZ 0.00042 -0.00105 -0.00568 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00094 -0.00196 0.03101 0.00194 0.09569 68 2S -0.00541 -0.00122 0.01284 0.00095 0.06305 69 9 C 1S 0.00000 0.00000 -0.00020 -0.00065 -0.00024 70 2S 0.00008 -0.00021 0.00526 0.01251 0.00420 71 2PX 0.00017 -0.00081 0.01639 0.01543 0.00963 72 2PY 0.00001 -0.00019 0.00388 0.00935 -0.00062 73 2PZ 0.00022 -0.00047 0.00908 0.01928 0.00519 74 3S 0.00129 0.00046 0.00527 0.01422 0.00999 75 3PX 0.00155 -0.00074 0.01273 0.00185 0.00589 76 3PY 0.00015 -0.00021 0.00169 0.00641 0.00054 77 3PZ 0.00141 -0.00038 0.00714 0.01299 0.00306 78 4XX 0.00000 -0.00002 0.00048 -0.00069 0.00047 79 4YY 0.00000 0.00000 -0.00018 -0.00021 -0.00006 80 4ZZ -0.00002 0.00000 0.00007 0.00064 0.00011 81 4XY 0.00000 -0.00003 0.00055 0.00041 0.00004 82 4XZ 0.00000 -0.00007 0.00116 0.00081 0.00061 83 4YZ 0.00000 -0.00002 0.00032 0.00063 0.00002 84 10 H 1S 0.00000 0.00000 -0.00012 -0.00008 0.00000 85 2S -0.00017 0.00017 -0.00242 -0.00014 -0.00011 86 11 H 1S 0.00000 0.00000 -0.00019 -0.00045 -0.00001 87 2S -0.00002 0.00017 -0.00331 -0.00769 -0.00007 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 -0.00002 -0.00003 -0.00009 90 2PX 0.00000 0.00000 -0.00003 -0.00002 -0.00003 91 2PY 0.00000 0.00000 -0.00012 -0.00014 -0.00029 92 2PZ 0.00000 0.00000 -0.00002 -0.00002 -0.00002 93 3S -0.00001 -0.00002 -0.00048 0.00041 -0.00370 94 3PX -0.00004 -0.00001 -0.00032 -0.00005 -0.00011 95 3PY -0.00001 0.00009 -0.00232 -0.00098 -0.00471 96 3PZ -0.00007 0.00000 -0.00025 -0.00008 -0.00037 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00001 0.00001 0.00002 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00000 0.00008 0.00001 0.00016 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 0.00006 0.00021 0.00011 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00013 0.00000 0.00000 0.00003 0.00000 113 3PX 0.00002 0.00000 0.00000 0.00001 0.00000 114 3PY 0.00011 0.00000 0.00000 0.00004 0.00000 115 3PZ -0.00018 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 123 2S 0.00002 0.00000 -0.00021 0.00045 0.00007 124 2PX 0.00003 0.00000 0.00016 0.00303 0.00065 125 2PY 0.00000 0.00000 -0.00003 0.00045 -0.00002 126 2PZ 0.00013 0.00000 0.00026 0.00288 0.00038 127 3S -0.00027 0.00019 0.00029 0.00460 0.00173 128 3PX 0.00048 0.00012 -0.00169 0.00512 0.00186 129 3PY 0.00021 0.00002 -0.00074 0.00207 0.00040 130 3PZ 0.00005 0.00000 0.00158 0.00947 0.00127 131 4XX 0.00000 0.00000 0.00006 0.00009 0.00004 132 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 134 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 135 4XZ 0.00000 0.00000 0.00008 0.00023 0.00005 136 4YZ 0.00000 0.00000 0.00002 0.00002 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 139 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 141 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 142 3S 0.00019 0.00000 -0.00045 -0.00015 -0.00095 143 3PX -0.00005 0.00001 -0.00034 -0.00004 -0.00022 144 3PY 0.00018 0.00000 -0.00026 0.00007 -0.00062 145 3PZ 0.00019 0.00001 -0.00050 -0.00014 -0.00021 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00004 -0.00006 0.00000 155 2S -0.00017 0.00006 -0.00093 -0.00198 0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00002 0.00005 0.00006 158 21 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 159 2S 0.00095 0.00000 0.00001 0.00007 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00001 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 3S 0.00024 0.00000 -0.00011 -0.00058 0.00000 181 3PX 0.00005 0.00001 -0.00045 -0.00249 -0.00005 182 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 183 3PZ -0.00013 0.00000 -0.00006 -0.00049 -0.00001 184 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.38741 57 3S 0.00000 0.31796 58 3PX 0.00000 0.00000 0.11479 59 3PY 0.00000 0.00000 0.00000 0.06072 60 3PZ 0.10155 0.00000 0.00000 0.00000 0.10190 61 4XX 0.00000 -0.00572 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00250 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00548 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00083 0.04284 0.00022 0.04404 0.00059 68 2S 0.00008 0.02130 -0.00060 0.04340 -0.00035 69 9 C 1S -0.00047 0.00006 -0.00023 -0.00022 -0.00027 70 2S 0.00914 0.00388 0.00558 0.00301 0.00453 71 2PX 0.02105 0.01298 0.00132 0.00127 0.00978 72 2PY 0.00448 0.00264 0.00523 -0.00128 0.00241 73 2PZ 0.00372 0.01103 0.00697 0.00176 -0.00164 74 3S 0.01299 -0.00921 0.00007 0.00604 0.00745 75 3PX 0.01210 0.00556 -0.00475 0.00058 0.00672 76 3PY 0.00234 -0.00043 0.00523 -0.00005 0.00065 77 3PZ -0.00201 0.00618 0.00738 0.00054 -0.00173 78 4XX 0.00111 0.00151 -0.00125 0.00055 0.00146 79 4YY -0.00014 -0.00038 0.00007 -0.00037 -0.00036 80 4ZZ -0.00046 -0.00059 0.00141 -0.00011 -0.00086 81 4XY 0.00063 0.00020 0.00003 0.00018 0.00016 82 4XZ 0.00008 0.00049 0.00005 0.00004 -0.00001 83 4YZ 0.00008 0.00017 0.00014 0.00008 0.00000 84 10 H 1S -0.00044 -0.00292 0.00038 -0.00004 -0.00296 85 2S -0.00793 -0.01233 0.00418 -0.00036 -0.01456 86 11 H 1S -0.00004 -0.00058 -0.00514 0.00029 -0.00014 87 2S -0.00015 0.00030 -0.01846 0.00080 0.00093 88 12 C 1S 0.00000 0.00000 0.00001 0.00004 0.00003 89 2S -0.00002 -0.00030 -0.00026 -0.00097 -0.00048 90 2PX -0.00002 0.00033 -0.00005 0.00142 -0.00069 91 2PY -0.00005 -0.00118 -0.00111 -0.00106 -0.00081 92 2PZ 0.00000 -0.00024 -0.00020 0.00046 0.00006 93 3S -0.00071 -0.00179 0.00240 -0.00730 -0.00371 94 3PX -0.00030 0.00133 0.00054 0.00252 -0.00135 95 3PY -0.00077 -0.00436 -0.00073 -0.00396 -0.00206 96 3PZ 0.00008 -0.00087 -0.00032 0.00013 0.00050 97 4XX 0.00000 -0.00003 0.00010 0.00000 -0.00003 98 4YY 0.00001 0.00002 -0.00011 0.00005 0.00003 99 4ZZ 0.00000 0.00002 -0.00006 -0.00003 0.00003 100 4XY 0.00001 0.00002 0.00001 0.00000 0.00006 101 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 102 4YZ 0.00000 0.00004 0.00005 0.00002 0.00000 103 13 H 1S 0.00000 0.00005 0.00001 -0.00004 0.00007 104 2S 0.00016 0.00061 -0.00021 -0.00002 0.00116 105 14 H 1S 0.00000 -0.00003 0.00022 -0.00013 0.00003 106 2S 0.00000 -0.00019 0.00192 -0.00029 0.00018 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 -0.00001 -0.00001 0.00000 109 2PX 0.00000 0.00003 -0.00001 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 3S 0.00000 0.00008 0.00008 -0.00003 0.00000 113 3PX 0.00000 -0.00011 -0.00002 -0.00017 0.00000 114 3PY 0.00000 -0.00008 0.00029 0.00000 0.00000 115 3PZ 0.00001 0.00001 0.00001 0.00000 0.00022 116 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00009 0.00003 -0.00003 -0.00016 123 2S 0.00024 -0.00042 0.00022 0.00050 0.00164 124 2PX 0.00207 0.00079 0.00633 0.00133 0.00765 125 2PY 0.00019 -0.00006 0.00099 -0.00007 0.00146 126 2PZ 0.00123 0.00331 0.00876 0.00159 0.00194 127 3S 0.00043 0.00510 0.00666 0.00275 0.00512 128 3PX 0.00770 -0.00093 0.00518 0.00187 0.01335 129 3PY 0.00164 -0.00038 0.00356 -0.00003 0.00296 130 3PZ 0.00119 0.00746 0.01398 0.00240 -0.00059 131 4XX 0.00017 0.00083 0.00048 0.00027 0.00084 132 4YY -0.00001 -0.00021 -0.00021 -0.00005 -0.00022 133 4ZZ -0.00003 -0.00033 -0.00004 -0.00013 -0.00017 134 4XY 0.00004 0.00000 0.00005 0.00005 0.00007 135 4XZ 0.00010 0.00024 0.00033 0.00009 0.00010 136 4YZ 0.00001 0.00004 0.00011 0.00001 0.00000 137 17 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 138 2S 0.00000 -0.00013 -0.00028 -0.00014 -0.00025 139 2PX 0.00000 0.00010 -0.00023 0.00046 -0.00002 140 2PY -0.00001 -0.00016 -0.00060 0.00003 -0.00070 141 2PZ 0.00000 -0.00011 -0.00058 0.00025 0.00000 142 3S 0.00006 -0.00177 -0.00094 -0.00113 -0.00043 143 3PX -0.00046 0.00011 -0.00059 0.00097 -0.00094 144 3PY 0.00039 -0.00123 0.00116 -0.00044 -0.00006 145 3PZ 0.00004 -0.00072 -0.00159 0.00065 -0.00004 146 4XX 0.00000 0.00000 -0.00002 0.00003 0.00000 147 4YY 0.00000 0.00002 0.00002 0.00001 0.00001 148 4ZZ 0.00000 -0.00001 0.00000 -0.00003 -0.00001 149 4XY 0.00000 0.00001 0.00005 0.00003 0.00006 150 4XZ 0.00000 0.00001 -0.00002 0.00002 -0.00001 151 4YZ 0.00000 0.00003 0.00008 0.00003 0.00002 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00005 -0.00005 -0.00003 -0.00001 154 19 H 1S -0.00013 -0.00147 -0.00163 0.00004 -0.00098 155 2S -0.00350 -0.00765 -0.00799 0.00015 -0.00894 156 20 H 1S 0.00000 0.00001 0.00004 0.00000 0.00004 157 2S 0.00009 0.00026 0.00073 0.00006 0.00092 158 21 H 1S 0.00000 0.00002 0.00001 0.00002 -0.00001 159 2S -0.00002 0.00066 0.00050 0.00041 -0.00027 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 -0.00001 0.00001 -0.00001 0.00000 162 2PX 0.00000 -0.00001 0.00002 -0.00002 0.00000 163 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00009 0.00003 -0.00010 -0.00002 166 3PX 0.00000 -0.00004 0.00025 -0.00023 0.00002 167 3PY 0.00000 -0.00009 0.00008 0.00002 0.00001 168 3PZ 0.00000 -0.00001 0.00003 -0.00006 0.00003 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00001 176 2S 0.00000 0.00010 -0.00012 0.00004 -0.00009 177 2PX 0.00000 -0.00087 -0.00197 -0.00011 -0.00039 178 2PY 0.00000 -0.00003 0.00004 -0.00004 -0.00001 179 2PZ 0.00000 -0.00029 -0.00035 -0.00004 0.00022 180 3S -0.00001 -0.00076 -0.00178 0.00010 -0.00063 181 3PX -0.00023 -0.00682 -0.01004 -0.00059 -0.00203 182 3PY 0.00000 -0.00016 0.00021 -0.00032 -0.00006 183 3PZ 0.00011 -0.00190 -0.00202 -0.00017 0.00198 184 4XX 0.00000 -0.00001 0.00020 0.00000 0.00003 185 4YY 0.00000 0.00004 -0.00006 0.00000 0.00001 186 4ZZ 0.00000 0.00001 -0.00005 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00002 -0.00002 0.00000 188 4XZ 0.00000 0.00000 0.00004 0.00000 -0.00001 189 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 62 63 64 65 61 4XX 0.00135 62 4YY -0.00016 0.00180 63 4ZZ 0.00005 -0.00025 0.00133 64 4XY 0.00000 0.00000 0.00000 0.00048 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00093 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00105 0.00730 -0.00117 0.00024 0.00002 68 2S -0.00217 0.00665 -0.00264 0.00004 0.00001 69 9 C 1S -0.00003 0.00001 0.00000 -0.00003 -0.00006 70 2S 0.00073 -0.00027 -0.00002 0.00046 0.00104 71 2PX -0.00076 -0.00031 0.00022 0.00041 0.00065 72 2PY 0.00054 -0.00005 0.00016 0.00005 0.00056 73 2PZ 0.00115 -0.00020 -0.00049 0.00056 0.00004 74 3S 0.00186 -0.00154 0.00016 0.00022 0.00071 75 3PX -0.00063 -0.00070 0.00061 0.00002 0.00003 76 3PY 0.00051 -0.00035 0.00007 0.00011 0.00017 77 3PZ 0.00099 -0.00040 -0.00066 0.00014 0.00000 78 4XX 0.00007 -0.00003 -0.00009 -0.00002 0.00000 79 4YY -0.00004 0.00002 -0.00002 0.00000 -0.00003 80 4ZZ -0.00008 -0.00003 0.00003 -0.00002 0.00001 81 4XY -0.00004 0.00000 -0.00001 0.00000 0.00001 82 4XZ -0.00007 -0.00002 0.00000 0.00003 0.00002 83 4YZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 84 10 H 1S -0.00001 0.00000 0.00009 0.00000 0.00003 85 2S -0.00037 -0.00014 0.00094 -0.00001 0.00004 86 11 H 1S 0.00014 0.00000 -0.00001 0.00000 0.00001 87 2S 0.00097 -0.00013 -0.00020 -0.00003 -0.00004 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00001 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY -0.00001 0.00005 0.00000 0.00004 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00008 0.00029 -0.00008 0.00005 0.00001 94 3PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 95 3PY -0.00019 0.00058 -0.00009 0.00013 -0.00006 96 3PZ -0.00002 0.00002 0.00000 0.00001 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 -0.00002 0.00001 -0.00001 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 -0.00001 0.00001 0.00001 0.00008 124 2PX 0.00007 -0.00003 0.00005 0.00004 0.00022 125 2PY 0.00004 0.00000 0.00002 0.00000 0.00006 126 2PZ 0.00012 -0.00001 -0.00002 0.00004 0.00007 127 3S 0.00023 -0.00026 0.00013 0.00005 0.00025 128 3PX 0.00045 -0.00031 0.00028 0.00004 0.00028 129 3PY 0.00016 0.00000 -0.00003 0.00000 0.00010 130 3PZ 0.00034 -0.00010 -0.00001 0.00008 0.00009 131 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00001 0.00004 0.00001 0.00000 0.00002 143 3PX -0.00002 -0.00001 0.00007 0.00001 0.00004 144 3PY 0.00002 0.00005 -0.00006 0.00000 -0.00003 145 3PZ 0.00001 -0.00001 0.00003 0.00001 0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 155 2S -0.00008 -0.00004 0.00022 0.00000 0.00006 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00012 -0.00001 0.00001 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00070 67 8 H 1S 0.00010 0.21686 68 2S 0.00003 0.11421 0.16206 69 9 C 1S -0.00002 0.00000 0.00017 2.05115 70 2S 0.00035 -0.00012 -0.00240 -0.01174 0.30652 71 2PX 0.00066 -0.00019 -0.00316 0.00000 0.00000 72 2PY 0.00002 -0.00029 -0.00449 0.00000 0.00000 73 2PZ 0.00011 -0.00008 -0.00120 0.00000 0.00000 74 3S 0.00022 -0.00437 -0.01596 -0.03505 0.23273 75 3PX 0.00019 -0.00234 -0.00737 0.00000 0.00000 76 3PY 0.00003 -0.00114 -0.00496 0.00000 0.00000 77 3PZ -0.00002 -0.00094 -0.00275 0.00000 0.00000 78 4XX 0.00000 -0.00001 -0.00024 -0.00132 -0.00179 79 4YY 0.00000 0.00005 0.00067 -0.00122 -0.00379 80 4ZZ -0.00001 -0.00001 -0.00013 -0.00138 -0.00076 81 4XY 0.00000 0.00003 0.00007 0.00000 0.00000 82 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 83 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 -0.00031 -0.00159 0.02648 85 2S -0.00002 -0.00041 -0.00063 -0.00053 0.00943 86 11 H 1S 0.00000 0.00000 -0.00013 -0.00154 0.02607 87 2S 0.00000 -0.00018 -0.00059 -0.00059 0.00979 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 89 2S 0.00000 0.00000 0.00007 -0.00015 0.00397 90 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 91 2PY 0.00002 0.00000 0.00030 -0.00115 0.02418 92 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 93 3S 0.00001 0.00008 0.00141 0.00035 0.00318 94 3PX 0.00001 0.00000 0.00013 0.00000 0.00000 95 3PY 0.00005 0.00025 0.00311 -0.00135 0.01981 96 3PZ 0.00000 0.00000 0.00010 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 -0.00025 98 4YY 0.00000 0.00000 0.00000 -0.00012 0.00268 99 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00024 100 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 104 2S 0.00000 0.00000 -0.00017 0.00011 -0.00196 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 106 2S 0.00000 0.00000 -0.00011 0.00015 -0.00246 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 123 2S 0.00001 -0.00001 -0.00037 0.00000 -0.00001 124 2PX 0.00004 -0.00003 -0.00091 0.00000 -0.00005 125 2PY 0.00000 -0.00003 -0.00095 0.00000 0.00000 126 2PZ 0.00002 -0.00001 -0.00047 0.00000 0.00000 127 3S 0.00002 -0.00086 -0.00526 0.00002 -0.00055 128 3PX 0.00010 -0.00095 -0.00376 0.00006 -0.00058 129 3PY -0.00002 0.00036 0.00076 0.00000 -0.00002 130 3PZ 0.00001 -0.00025 -0.00182 0.00000 -0.00015 131 4XX 0.00000 0.00000 -0.00006 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00011 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00002 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 140 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 142 3S 0.00001 0.00003 0.00066 0.00001 -0.00013 143 3PX 0.00001 0.00000 0.00005 0.00002 -0.00060 144 3PY 0.00001 0.00005 0.00074 0.00000 0.00004 145 3PZ 0.00001 -0.00001 0.00002 0.00000 -0.00005 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 -0.00034 0.00000 0.00000 155 2S 0.00000 -0.00024 0.00005 0.00000 -0.00018 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00006 0.00000 0.00003 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00009 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00068 0.00000 0.00000 181 3PX 0.00000 -0.00005 0.00025 0.00000 0.00000 182 3PY 0.00000 -0.00001 0.00051 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 184 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.39666 72 2PY 0.00000 0.38323 73 2PZ 0.00000 0.00000 0.39949 74 3S 0.00000 0.00000 0.00000 0.32373 75 3PX 0.10699 0.00000 0.00000 0.00000 0.09297 76 3PY 0.00000 0.09883 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10111 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00041 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00329 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00035 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00050 0.01125 0.08407 0.03103 0.00035 85 2S 0.00042 0.00731 0.05745 0.00189 0.00051 86 11 H 1S 0.07268 0.00938 0.01241 0.03098 0.05086 87 2S 0.04902 0.00578 0.00830 0.00324 0.05233 88 12 C 1S 0.00000 -0.00115 0.00000 0.00035 0.00000 89 2S 0.00000 0.02418 0.00000 0.00318 0.00000 90 2PX 0.00038 0.00000 0.00000 0.00000 -0.00172 91 2PY 0.00000 0.07982 0.00000 0.02779 0.00000 92 2PZ 0.00000 0.00000 0.00030 0.00000 0.00000 93 3S 0.00000 0.02779 0.00000 -0.00832 0.00000 94 3PX -0.00172 0.00000 0.00000 0.00000 -0.00511 95 3PY 0.00000 0.03352 0.00000 0.01463 0.00000 96 3PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 97 4XX 0.00000 -0.00065 0.00000 -0.00141 0.00000 98 4YY 0.00000 0.00261 0.00000 0.00399 0.00000 99 4ZZ 0.00000 -0.00066 0.00000 -0.00076 0.00000 100 4XY 0.00116 0.00000 0.00000 0.00000 0.00080 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00118 0.00000 0.00000 103 13 H 1S 0.00000 -0.00035 -0.00014 -0.00157 -0.00001 104 2S -0.00005 -0.00512 -0.00187 -0.00362 -0.00009 105 14 H 1S -0.00013 -0.00032 -0.00003 -0.00221 -0.00151 106 2S -0.00141 -0.00469 -0.00047 -0.01003 -0.00401 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00003 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00004 0.00009 123 2S -0.00004 0.00000 0.00000 -0.00081 -0.00137 124 2PX -0.00015 0.00000 0.00000 -0.00106 -0.00054 125 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00003 126 2PZ -0.00001 0.00000 0.00000 -0.00010 -0.00024 127 3S -0.00145 0.00001 -0.00015 -0.00380 -0.00531 128 3PX -0.00096 -0.00001 -0.00002 -0.00359 -0.00076 129 3PY -0.00007 -0.00007 -0.00001 -0.00009 -0.00013 130 3PZ -0.00041 0.00000 -0.00008 -0.00072 -0.00092 131 4XX 0.00002 0.00000 0.00000 0.00000 0.00015 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 139 2PX -0.00002 0.00000 0.00000 -0.00094 -0.00036 140 2PY 0.00000 0.00000 0.00000 0.00007 -0.00001 141 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00002 142 3S -0.00028 -0.00006 0.00003 -0.00163 -0.00044 143 3PX -0.00079 -0.00006 0.00007 -0.00559 -0.00128 144 3PY -0.00010 -0.00001 -0.00002 0.00095 -0.00015 145 3PZ -0.00009 -0.00004 -0.00005 -0.00069 -0.00014 146 4XX 0.00000 0.00000 0.00000 -0.00002 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 148 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 149 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 150 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 0.00000 0.00000 -0.00046 -0.00025 155 2S -0.00007 0.00004 0.00025 -0.00187 0.00064 156 20 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 157 2S 0.00001 -0.00002 -0.00003 0.00067 -0.00021 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 -0.00002 -0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00001 166 3PX 0.00000 0.00000 0.00000 0.00010 0.00003 167 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 168 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00007 0.00023 181 3PX 0.00002 0.00000 0.00000 0.00023 0.00022 182 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00004 183 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08647 77 3PZ 0.00000 0.08271 78 4XX 0.00000 0.00000 0.00153 79 4YY 0.00000 0.00000 -0.00013 0.00127 80 4ZZ 0.00000 0.00000 -0.00019 -0.00011 0.00155 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00736 0.05359 -0.00096 -0.00082 0.00563 85 2S 0.00719 0.05451 -0.00314 -0.00129 0.00598 86 11 H 1S 0.00702 0.00699 0.00413 -0.00084 -0.00079 87 2S 0.00598 0.00682 0.00486 -0.00160 -0.00211 88 12 C 1S -0.00135 0.00000 0.00000 -0.00012 0.00000 89 2S 0.01981 0.00000 -0.00025 0.00268 -0.00024 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.03352 0.00000 -0.00065 0.00261 -0.00066 92 2PZ 0.00000 -0.00105 0.00000 0.00000 0.00000 93 3S 0.01463 0.00000 -0.00141 0.00399 -0.00076 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.01389 0.00000 -0.00148 0.00187 -0.00133 96 3PZ 0.00000 -0.00253 0.00000 0.00000 0.00000 97 4XX -0.00148 0.00000 0.00000 -0.00001 0.00000 98 4YY 0.00187 0.00000 -0.00001 -0.00003 -0.00002 99 4ZZ -0.00133 0.00000 0.00000 -0.00002 0.00001 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00073 0.00000 0.00000 0.00000 103 13 H 1S -0.00259 -0.00140 0.00000 0.00002 0.00000 104 2S -0.00800 -0.00435 0.00026 -0.00016 -0.00008 105 14 H 1S -0.00178 -0.00010 0.00000 0.00003 0.00000 106 2S -0.00596 -0.00085 -0.00005 -0.00006 0.00020 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2S 0.00001 -0.00007 0.00000 0.00000 0.00000 124 2PX 0.00007 -0.00002 0.00004 0.00000 0.00000 125 2PY -0.00016 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 127 3S 0.00012 -0.00036 0.00021 -0.00003 -0.00004 128 3PX 0.00012 -0.00004 0.00051 -0.00012 -0.00014 129 3PY -0.00042 -0.00001 0.00001 0.00000 0.00000 130 3PZ 0.00001 -0.00082 0.00009 -0.00001 -0.00001 131 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00001 0.00000 0.00000 0.00000 139 2PX -0.00006 0.00008 0.00000 0.00000 0.00000 140 2PY -0.00003 0.00001 0.00000 0.00000 0.00000 141 2PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 142 3S -0.00054 0.00018 0.00000 0.00000 0.00000 143 3PX 0.00027 0.00033 0.00003 -0.00002 0.00001 144 3PY -0.00012 -0.00007 0.00000 0.00001 -0.00001 145 3PZ -0.00002 -0.00044 0.00001 0.00000 0.00000 146 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00009 -0.00032 0.00000 0.00000 0.00000 155 2S 0.00010 -0.00029 -0.00011 0.00001 0.00007 156 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S -0.00007 -0.00023 0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 167 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00005 0.00005 0.00000 0.00000 0.00000 182 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00088 82 4XZ 0.00000 0.00075 83 4YZ 0.00000 0.00000 0.00093 84 10 H 1S 0.00000 0.00005 0.00190 0.21600 85 2S 0.00000 0.00000 0.00043 0.11848 0.17433 86 11 H 1S 0.00152 0.00158 0.00022 -0.00049 -0.00854 87 2S 0.00034 0.00035 0.00006 -0.00773 -0.02591 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 89 2S 0.00000 0.00000 0.00000 -0.00012 -0.00196 90 2PX 0.00116 0.00000 0.00000 0.00000 -0.00005 91 2PY 0.00000 0.00000 0.00000 -0.00035 -0.00512 92 2PZ 0.00000 0.00000 0.00118 -0.00014 -0.00187 93 3S 0.00000 0.00000 0.00000 -0.00157 -0.00362 94 3PX 0.00080 0.00000 0.00000 -0.00001 -0.00009 95 3PY 0.00000 0.00000 0.00000 -0.00259 -0.00800 96 3PZ 0.00000 0.00000 0.00073 -0.00140 -0.00435 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00026 98 4YY 0.00000 0.00000 0.00000 0.00002 -0.00016 99 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00008 100 4XY -0.00014 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00016 0.00007 0.00033 103 13 H 1S 0.00000 0.00000 0.00007 -0.00004 -0.00180 104 2S 0.00000 0.00000 0.00033 -0.00180 -0.00861 105 14 H 1S 0.00006 0.00000 0.00001 0.00000 0.00044 106 2S 0.00028 -0.00001 0.00006 0.00038 0.00408 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 124 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00070 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 127 3S 0.00000 0.00001 0.00000 -0.00053 -0.00250 128 3PX 0.00000 0.00003 0.00000 -0.00048 -0.00217 129 3PY -0.00001 0.00000 0.00000 -0.00017 -0.00065 130 3PZ 0.00000 -0.00002 0.00000 0.00010 0.00063 131 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00003 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00009 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 142 3S -0.00001 0.00000 0.00000 0.00003 0.00050 143 3PX 0.00001 0.00001 0.00000 0.00002 0.00095 144 3PY 0.00000 0.00000 0.00000 -0.00005 -0.00070 145 3PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00016 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00067 155 2S 0.00000 0.00000 0.00000 0.00089 0.00707 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00000 0.00000 -0.00002 -0.00055 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00004 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00020 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21404 87 2S 0.11478 0.16534 88 12 C 1S 0.00000 0.00015 2.05115 89 2S -0.00013 -0.00246 -0.01174 0.30652 90 2PX -0.00013 -0.00140 0.00000 0.00000 0.39666 91 2PY -0.00032 -0.00469 0.00000 0.00000 0.00000 92 2PZ -0.00003 -0.00047 0.00000 0.00000 0.00000 93 3S -0.00221 -0.01003 -0.03505 0.23273 0.00000 94 3PX -0.00151 -0.00401 0.00000 0.00000 0.10699 95 3PY -0.00178 -0.00596 0.00000 0.00000 0.00000 96 3PZ -0.00010 -0.00085 0.00000 0.00000 0.00000 97 4XX 0.00000 -0.00005 -0.00132 -0.00179 0.00000 98 4YY 0.00003 -0.00006 -0.00122 -0.00379 0.00000 99 4ZZ 0.00000 0.00020 -0.00138 -0.00076 0.00000 100 4XY 0.00006 0.00028 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4YZ 0.00001 0.00006 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00038 -0.00159 0.02648 0.00050 104 2S 0.00044 0.00408 -0.00053 0.00943 0.00042 105 14 H 1S -0.00006 -0.00199 -0.00154 0.02607 0.07268 106 2S -0.00199 -0.00698 -0.00059 0.00979 0.04902 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00016 0.00000 -0.00001 -0.00002 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 127 3S 0.00002 0.00068 0.00001 -0.00013 -0.00028 128 3PX 0.00004 0.00146 0.00002 -0.00060 -0.00079 129 3PY 0.00001 0.00014 0.00000 0.00004 -0.00010 130 3PZ 0.00001 0.00034 0.00000 -0.00005 -0.00009 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00001 -0.00004 139 2PX 0.00000 0.00002 0.00000 -0.00005 -0.00015 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 3S 0.00000 0.00005 0.00002 -0.00055 -0.00145 143 3PX 0.00000 0.00033 0.00006 -0.00058 -0.00096 144 3PY 0.00000 0.00002 0.00000 -0.00002 -0.00007 145 3PZ 0.00000 0.00007 0.00000 -0.00015 -0.00041 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 155 2S -0.00001 -0.00034 0.00000 0.00003 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00002 0.00000 -0.00018 -0.00007 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00001 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.38323 92 2PZ 0.00000 0.39949 93 3S 0.00000 0.00000 0.32373 94 3PX 0.00000 0.00000 0.00000 0.09297 95 3PY 0.09883 0.00000 0.00000 0.00000 0.08647 96 3PZ 0.00000 0.10111 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00041 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00329 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00035 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01125 0.08407 0.03103 0.00035 0.00736 104 2S 0.00731 0.05745 0.00189 0.00051 0.00719 105 14 H 1S 0.00938 0.01241 0.03098 0.05086 0.00702 106 2S 0.00577 0.00830 0.00324 0.05233 0.00598 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00003 -0.00002 0.00001 113 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00006 0.00000 -0.00001 124 2PX 0.00000 0.00000 -0.00094 -0.00036 -0.00006 125 2PY 0.00000 0.00000 0.00007 -0.00001 -0.00003 126 2PZ 0.00000 0.00000 -0.00011 -0.00002 0.00001 127 3S -0.00006 0.00003 -0.00163 -0.00044 -0.00054 128 3PX -0.00006 0.00007 -0.00559 -0.00128 0.00027 129 3PY -0.00001 -0.00002 0.00095 -0.00015 -0.00012 130 3PZ -0.00004 -0.00005 -0.00069 -0.00014 -0.00002 131 4XX 0.00000 0.00000 -0.00002 0.00002 0.00001 132 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 134 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00001 135 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00004 0.00009 0.00000 138 2S 0.00000 0.00000 -0.00081 -0.00137 0.00001 139 2PX 0.00000 0.00000 -0.00106 -0.00054 0.00007 140 2PY 0.00000 0.00000 -0.00003 -0.00003 -0.00016 141 2PZ 0.00000 0.00000 -0.00010 -0.00024 0.00000 142 3S 0.00001 -0.00015 -0.00380 -0.00531 0.00012 143 3PX -0.00001 -0.00002 -0.00359 -0.00076 0.00012 144 3PY -0.00007 -0.00001 -0.00009 -0.00013 -0.00042 145 3PZ 0.00000 -0.00008 -0.00072 -0.00092 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00015 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00003 -0.00002 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00002 -0.00001 0.00000 155 2S -0.00002 -0.00003 0.00067 -0.00021 -0.00007 156 20 H 1S 0.00000 0.00000 -0.00046 -0.00025 -0.00009 157 2S 0.00004 0.00025 -0.00187 0.00064 0.00010 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 -0.00002 -0.00001 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00007 0.00023 0.00002 166 3PX 0.00000 0.00000 0.00023 0.00022 0.00005 167 3PY 0.00000 0.00000 -0.00003 -0.00004 0.00001 168 3PZ 0.00000 0.00000 -0.00003 -0.00003 0.00000 169 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00001 0.00001 181 3PX 0.00000 0.00000 0.00010 0.00003 0.00002 182 3PY 0.00000 0.00000 0.00001 0.00004 0.00001 183 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.08271 97 4XX 0.00000 0.00153 98 4YY 0.00000 -0.00013 0.00127 99 4ZZ 0.00000 -0.00019 -0.00011 0.00155 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00088 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.05359 -0.00096 -0.00082 0.00563 0.00000 104 2S 0.05451 -0.00314 -0.00129 0.00598 0.00000 105 14 H 1S 0.00699 0.00413 -0.00084 -0.00079 0.00152 106 2S 0.00682 0.00486 -0.00160 -0.00211 0.00034 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00008 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 127 3S 0.00018 0.00000 0.00000 0.00000 -0.00001 128 3PX 0.00033 0.00003 -0.00002 0.00001 0.00001 129 3PY -0.00007 0.00000 0.00001 -0.00001 0.00000 130 3PZ -0.00044 0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 138 2S -0.00007 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00002 0.00004 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 142 3S -0.00036 0.00021 -0.00003 -0.00004 0.00000 143 3PX -0.00004 0.00051 -0.00012 -0.00014 0.00000 144 3PY -0.00001 0.00001 0.00000 0.00000 -0.00001 145 3PZ -0.00082 0.00009 -0.00001 -0.00001 0.00000 146 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 155 2S -0.00023 0.00001 0.00000 0.00000 0.00000 156 20 H 1S -0.00032 0.00000 0.00000 0.00000 0.00000 157 2S -0.00029 -0.00011 0.00001 0.00007 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00002 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00075 102 4YZ 0.00000 0.00093 103 13 H 1S 0.00005 0.00190 0.21600 104 2S 0.00000 0.00043 0.11848 0.17433 105 14 H 1S 0.00158 0.00022 -0.00049 -0.00854 0.21404 106 2S 0.00035 0.00006 -0.00773 -0.02591 0.11478 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00003 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00009 0.00000 125 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 3S 0.00000 0.00000 0.00003 0.00050 0.00000 128 3PX 0.00001 0.00000 0.00002 0.00095 0.00000 129 3PY 0.00000 0.00000 -0.00005 -0.00070 0.00000 130 3PZ -0.00001 0.00000 -0.00001 -0.00016 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00014 0.00000 139 2PX 0.00000 0.00000 -0.00002 -0.00070 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00020 0.00000 142 3S 0.00001 0.00000 -0.00053 -0.00250 0.00002 143 3PX 0.00003 0.00000 -0.00048 -0.00217 0.00004 144 3PY 0.00000 0.00000 -0.00017 -0.00065 0.00001 145 3PZ -0.00002 0.00000 0.00010 0.00063 0.00001 146 4XX 0.00000 0.00000 0.00000 -0.00006 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 155 2S 0.00000 0.00000 -0.00002 -0.00055 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00067 0.00000 157 2S 0.00000 0.00000 0.00089 0.00707 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00004 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00020 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.16534 107 15 C 1S 0.00000 2.05023 108 2S 0.00000 -0.01456 0.34655 109 2PX 0.00000 0.00000 0.00000 0.41473 110 2PY 0.00000 0.00000 0.00000 0.00000 0.28590 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02843 0.21697 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.08337 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.04349 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00139 0.00003 0.00000 0.00000 117 4YY 0.00000 -0.00101 -0.00785 0.00000 0.00000 118 4ZZ 0.00000 -0.00143 0.00061 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00035 -0.00001 124 2PX 0.00002 0.00000 -0.00027 -0.00045 -0.00033 125 2PY 0.00000 0.00000 -0.00014 -0.00014 0.00000 126 2PZ 0.00000 0.00000 -0.00004 -0.00031 -0.00019 127 3S 0.00005 0.00005 -0.00066 -0.00286 0.00053 128 3PX 0.00033 0.00014 -0.00172 -0.00159 -0.00191 129 3PY 0.00002 0.00006 -0.00084 0.00006 -0.00080 130 3PZ 0.00007 0.00000 0.00052 -0.00087 -0.00085 131 4XX 0.00000 0.00000 0.00001 0.00006 0.00000 132 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 134 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00005 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00003 0.00000 -0.00011 -0.00035 -0.00001 139 2PX 0.00016 0.00000 -0.00027 -0.00045 -0.00033 140 2PY 0.00001 0.00000 -0.00014 -0.00014 0.00000 141 2PZ 0.00002 0.00000 -0.00004 -0.00031 -0.00019 142 3S 0.00068 0.00005 -0.00066 -0.00286 0.00053 143 3PX 0.00146 0.00014 -0.00172 -0.00159 -0.00191 144 3PY 0.00014 0.00006 -0.00084 0.00006 -0.00080 145 3PZ 0.00034 0.00000 0.00052 -0.00087 -0.00085 146 4XX 0.00000 0.00000 0.00001 0.00006 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 148 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 149 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 150 4XZ 0.00000 0.00000 0.00001 0.00005 0.00000 151 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 152 18 H 1S 0.00000 -0.00192 0.03397 0.09114 0.00000 153 2S 0.00000 -0.00110 0.01640 0.05370 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00002 0.00000 0.00017 0.00024 0.00016 156 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00034 0.00000 0.00017 0.00024 0.00016 158 21 H 1S 0.00000 -0.00195 0.03445 0.00296 0.00000 159 2S 0.00000 -0.00106 0.01662 0.00227 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 161 2S 0.00000 -0.00001 -0.00007 0.00246 0.00699 162 2PX 0.00000 -0.00004 0.00254 0.00036 0.01028 163 2PY 0.00000 -0.00016 0.01085 0.01171 0.02140 164 2PZ 0.00000 -0.00003 0.00184 0.00192 0.00839 165 3S -0.00001 0.00084 -0.01345 0.00338 0.00720 166 3PX -0.00003 -0.00034 0.00354 -0.00326 0.01071 167 3PY 0.00000 -0.00271 0.02748 0.01710 0.02008 168 3PZ 0.00000 -0.00022 0.00226 0.00126 0.00993 169 4XX 0.00000 0.00000 -0.00006 -0.00015 -0.00029 170 4YY 0.00000 -0.00013 0.00250 0.00198 0.00177 171 4ZZ 0.00000 0.00000 -0.00009 -0.00002 -0.00018 172 4XY 0.00000 -0.00006 0.00079 -0.00002 0.00048 173 4XZ 0.00000 -0.00001 0.00012 -0.00001 0.00012 174 4YZ 0.00000 -0.00005 0.00069 0.00049 0.00060 175 23 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 176 2S 0.00000 -0.00001 -0.00007 0.00246 0.00699 177 2PX 0.00000 -0.00004 0.00254 0.00036 0.01028 178 2PY 0.00000 -0.00016 0.01085 0.01171 0.02140 179 2PZ 0.00000 -0.00003 0.00184 0.00192 0.00839 180 3S 0.00000 0.00084 -0.01345 0.00338 0.00720 181 3PX 0.00000 -0.00034 0.00354 -0.00326 0.01071 182 3PY 0.00000 -0.00271 0.02748 0.01710 0.02008 183 3PZ 0.00000 -0.00022 0.00226 0.00126 0.00993 184 4XX 0.00000 0.00000 -0.00006 -0.00015 -0.00029 185 4YY 0.00000 -0.00013 0.00250 0.00198 0.00177 186 4ZZ 0.00000 0.00000 -0.00009 -0.00002 -0.00018 187 4XY 0.00000 -0.00006 0.00079 -0.00002 0.00048 188 4XZ 0.00000 -0.00001 0.00012 -0.00001 0.00012 189 4YZ 0.00000 -0.00005 0.00069 0.00049 0.00060 111 112 113 114 115 111 2PZ 0.42971 112 3S 0.00000 0.24011 113 3PX 0.00000 0.00000 0.06032 114 3PY 0.00000 0.00000 0.00000 0.02914 115 3PZ 0.08296 0.00000 0.00000 0.00000 0.06328 116 4XX 0.00000 0.00089 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00824 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00276 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00007 0.00020 0.00001 0.00011 123 2S -0.00018 -0.00071 -0.00240 -0.00020 -0.00156 124 2PX -0.00037 -0.00273 -0.00054 -0.00213 -0.00185 125 2PY -0.00010 -0.00123 -0.00080 -0.00001 -0.00062 126 2PZ -0.00004 -0.00007 -0.00217 -0.00100 -0.00004 127 3S -0.00176 0.00153 -0.00654 0.00090 -0.00231 128 3PX -0.00186 -0.00475 0.00006 -0.00245 -0.00241 129 3PY 0.00009 -0.00240 0.00019 -0.00035 -0.00042 130 3PZ 0.00002 0.00295 -0.00302 -0.00065 -0.00001 131 4XX 0.00003 -0.00003 -0.00003 -0.00016 0.00040 132 4YY -0.00001 -0.00007 -0.00016 0.00003 -0.00011 133 4ZZ 0.00002 0.00008 0.00043 0.00008 -0.00004 134 4XY 0.00004 0.00007 0.00009 -0.00008 0.00005 135 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 136 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 137 17 C 1S 0.00000 0.00007 0.00020 0.00001 0.00011 138 2S -0.00018 -0.00071 -0.00240 -0.00020 -0.00156 139 2PX -0.00037 -0.00273 -0.00054 -0.00213 -0.00185 140 2PY -0.00010 -0.00123 -0.00080 -0.00001 -0.00062 141 2PZ -0.00004 -0.00007 -0.00217 -0.00100 -0.00004 142 3S -0.00176 0.00153 -0.00654 0.00090 -0.00231 143 3PX -0.00186 -0.00475 0.00006 -0.00245 -0.00241 144 3PY 0.00009 -0.00240 0.00019 -0.00035 -0.00042 145 3PZ 0.00002 0.00295 -0.00302 -0.00065 -0.00001 146 4XX 0.00003 -0.00003 -0.00003 -0.00016 0.00040 147 4YY -0.00001 -0.00007 -0.00016 0.00003 -0.00011 148 4ZZ 0.00002 0.00008 0.00043 0.00008 -0.00004 149 4XY 0.00004 0.00007 0.00009 -0.00008 0.00005 150 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 151 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 152 18 H 1S 0.01048 0.03990 0.04339 0.00000 0.00197 153 2S 0.00749 0.01835 0.03337 0.00000 0.00096 154 19 H 1S 0.00000 0.00012 0.00017 0.00016 0.00007 155 2S 0.00023 0.00113 0.00157 0.00097 0.00058 156 20 H 1S 0.00000 0.00012 0.00017 0.00016 0.00007 157 2S 0.00023 0.00113 0.00157 0.00097 0.00058 158 21 H 1S 0.09814 0.04421 0.00015 0.00000 0.04337 159 2S 0.05797 0.02767 0.00013 0.00000 0.02908 160 22 O 1S -0.00008 0.00102 0.00012 -0.00015 0.00009 161 2S 0.00174 -0.01559 -0.00147 0.00074 -0.00096 162 2PX 0.00200 0.00190 -0.00010 0.00509 0.00243 163 2PY 0.00884 0.00984 0.00497 0.00112 0.00384 164 2PZ -0.00024 0.00082 0.00220 0.00453 0.00258 165 3S 0.00229 -0.05962 -0.00403 -0.00241 -0.00393 166 3PX 0.00134 0.00217 0.00069 0.00650 0.00387 167 3PY 0.01292 0.02269 0.00792 0.00003 0.00606 168 3PZ -0.00434 -0.00084 0.00347 0.00653 0.00788 169 4XX 0.00001 0.00026 -0.00037 -0.00011 -0.00012 170 4YY 0.00148 0.00288 0.00097 0.00036 0.00079 171 4ZZ -0.00005 0.00022 -0.00001 0.00006 -0.00016 172 4XY 0.00039 0.00029 0.00012 0.00005 0.00012 173 4XZ 0.00004 0.00002 0.00005 -0.00001 0.00006 174 4YZ 0.00006 0.00024 0.00011 0.00005 0.00024 175 23 O 1S -0.00008 0.00102 0.00012 -0.00015 0.00009 176 2S 0.00174 -0.01559 -0.00147 0.00074 -0.00096 177 2PX 0.00200 0.00190 -0.00010 0.00509 0.00243 178 2PY 0.00884 0.00984 0.00497 0.00112 0.00384 179 2PZ -0.00024 0.00082 0.00220 0.00453 0.00258 180 3S 0.00229 -0.05962 -0.00403 -0.00241 -0.00393 181 3PX 0.00134 0.00217 0.00069 0.00650 0.00387 182 3PY 0.01292 0.02269 0.00792 0.00003 0.00606 183 3PZ -0.00434 -0.00085 0.00347 0.00653 0.00788 184 4XX 0.00001 0.00026 -0.00037 -0.00011 -0.00012 185 4YY 0.00148 0.00288 0.00097 0.00036 0.00079 186 4ZZ -0.00005 0.00022 -0.00001 0.00006 -0.00016 187 4XY 0.00039 0.00029 0.00012 0.00005 0.00012 188 4XZ 0.00004 0.00002 0.00005 -0.00001 0.00006 189 4YZ 0.00006 0.00024 0.00011 0.00005 0.00024 116 117 118 119 120 116 4XX 0.00296 117 4YY -0.00033 0.00328 118 4ZZ -0.00051 -0.00044 0.00318 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 124 2PX 0.00012 -0.00005 0.00005 0.00001 0.00005 125 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00007 -0.00003 0.00001 0.00002 0.00002 127 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 128 3PX 0.00037 -0.00045 0.00026 -0.00011 0.00001 129 3PY 0.00001 0.00006 -0.00009 -0.00005 0.00001 130 3PZ 0.00016 -0.00027 0.00013 -0.00003 0.00002 131 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 139 2PX 0.00012 -0.00005 0.00005 0.00001 0.00005 140 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00007 -0.00003 0.00001 0.00002 0.00002 142 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 143 3PX 0.00037 -0.00045 0.00026 -0.00011 0.00001 144 3PY 0.00001 0.00006 -0.00009 -0.00005 0.00001 145 3PZ 0.00016 -0.00027 0.00013 -0.00003 0.00002 146 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00767 -0.00136 -0.00150 0.00000 0.00161 153 2S 0.00815 -0.00235 -0.00497 0.00000 0.00032 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 158 21 H 1S -0.00144 -0.00143 0.00892 0.00000 0.00030 159 2S -0.00511 -0.00293 0.00919 0.00000 0.00002 160 22 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 161 2S -0.00023 0.00172 -0.00019 0.00096 0.00020 162 2PX -0.00007 0.00142 0.00019 -0.00010 0.00002 163 2PY 0.00018 -0.00034 -0.00002 0.00231 0.00089 164 2PZ 0.00035 0.00122 0.00007 0.00125 -0.00001 165 3S -0.00136 0.00569 -0.00143 0.00082 0.00011 166 3PX -0.00115 0.00193 0.00105 0.00032 -0.00004 167 3PY 0.00060 -0.00061 -0.00002 0.00107 0.00063 168 3PZ 0.00139 0.00188 -0.00113 0.00089 0.00015 169 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 170 4YY 0.00002 -0.00004 0.00000 0.00015 0.00014 171 4ZZ -0.00003 -0.00006 0.00003 -0.00004 0.00000 172 4XY -0.00001 0.00010 0.00000 -0.00001 0.00000 173 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 175 23 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 176 2S -0.00023 0.00172 -0.00019 0.00096 0.00020 177 2PX -0.00007 0.00142 0.00019 -0.00010 0.00002 178 2PY 0.00018 -0.00034 -0.00002 0.00231 0.00089 179 2PZ 0.00035 0.00122 0.00007 0.00125 -0.00001 180 3S -0.00136 0.00569 -0.00143 0.00082 0.00011 181 3PX -0.00115 0.00193 0.00105 0.00032 -0.00004 182 3PY 0.00060 -0.00061 -0.00002 0.00107 0.00063 183 3PZ 0.00139 0.00188 -0.00113 0.00089 0.00015 184 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 185 4YY 0.00002 -0.00004 0.00000 0.00015 0.00014 186 4ZZ -0.00003 -0.00006 0.00003 -0.00004 0.00000 187 4XY -0.00001 0.00010 0.00000 -0.00001 0.00000 188 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 121 122 123 124 125 121 4YZ 0.00240 122 16 C 1S 0.00000 2.05292 123 2S 0.00000 -0.01378 0.33277 124 2PX 0.00002 0.00000 0.00000 0.34116 125 2PY 0.00000 0.00000 0.00000 0.00000 0.42501 126 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 -0.03308 0.22571 0.00000 0.00000 128 3PX 0.00001 0.00000 0.00000 0.08946 0.00000 129 3PY -0.00004 0.00000 0.00000 0.00000 0.06493 130 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00001 -0.00100 -0.00784 0.00000 0.00000 132 4YY 0.00000 -0.00140 0.00046 0.00000 0.00000 133 4ZZ 0.00000 -0.00111 -0.00521 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00062 0.00000 -0.00277 138 2S 0.00000 -0.00062 0.01362 0.00000 0.04240 139 2PX 0.00002 0.00000 0.00000 0.01277 0.00000 140 2PY 0.00000 -0.00277 0.04240 0.00000 0.09860 141 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00035 0.00827 0.00000 0.03481 143 3PX 0.00001 0.00000 0.00000 0.01836 0.00000 144 3PY -0.00004 -0.00001 0.01015 0.00000 0.01763 145 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 0.00000 -0.00061 0.00000 -0.00170 147 4YY 0.00000 -0.00026 0.00344 0.00000 0.00304 148 4ZZ 0.00000 0.00000 -0.00059 0.00000 -0.00119 149 4XY 0.00000 0.00000 0.00000 0.00181 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00016 0.00074 0.00003 154 19 H 1S 0.00000 -0.00238 0.03801 0.00905 0.04462 155 2S 0.00000 -0.00168 0.02001 0.00310 0.02485 156 20 H 1S 0.00000 0.00000 -0.00015 -0.00001 -0.00040 157 2S 0.00000 0.00020 -0.00317 -0.00026 -0.00563 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00002 0.00018 0.00001 160 22 O 1S -0.00003 0.00000 0.00000 0.00000 0.00000 161 2S 0.00081 0.00000 -0.00002 -0.00004 -0.00006 162 2PX 0.00123 0.00000 -0.00003 0.00006 -0.00013 163 2PY 0.00187 0.00000 -0.00014 -0.00010 -0.00028 164 2PZ -0.00005 0.00000 0.00000 -0.00004 -0.00010 165 3S 0.00066 -0.00001 -0.00001 -0.00113 0.00107 166 3PX 0.00087 0.00003 -0.00068 0.00058 -0.00143 167 3PY 0.00086 0.00010 -0.00301 -0.00164 -0.00331 168 3PZ 0.00074 0.00000 0.00000 -0.00089 -0.00141 169 4XX -0.00004 0.00000 0.00000 -0.00001 -0.00004 170 4YY 0.00014 0.00000 -0.00003 -0.00002 -0.00005 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 172 4XY 0.00007 0.00000 0.00002 0.00002 0.00010 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 174 4YZ 0.00000 0.00000 0.00001 0.00001 0.00004 175 23 O 1S -0.00003 0.00000 -0.00005 -0.00046 -0.00005 176 2S 0.00081 -0.00002 0.00089 0.00862 0.00146 177 2PX 0.00123 -0.00023 0.01233 0.02103 0.00674 178 2PY 0.00187 -0.00004 0.00223 0.00644 -0.00060 179 2PZ -0.00005 -0.00008 0.00346 0.01579 0.00228 180 3S 0.00066 0.00067 -0.00641 0.01284 -0.00336 181 3PX 0.00087 -0.00228 0.02482 0.01630 0.00820 182 3PY 0.00086 -0.00073 0.00670 0.01007 -0.00376 183 3PZ 0.00074 -0.00075 0.00586 0.01637 0.00300 184 4XX -0.00004 -0.00010 0.00141 -0.00071 0.00104 185 4YY 0.00014 -0.00001 0.00014 0.00063 0.00000 186 4ZZ 0.00000 0.00000 -0.00004 0.00013 0.00034 187 4XY 0.00007 -0.00008 0.00092 0.00112 0.00017 188 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 189 4YZ 0.00000 -0.00003 0.00028 0.00099 0.00011 126 127 128 129 130 126 2PZ 0.38255 127 3S 0.00000 0.31737 128 3PX 0.00000 0.00000 0.09924 129 3PY 0.00000 0.00000 0.00000 0.05250 130 3PZ 0.10083 0.00000 0.00000 0.00000 0.10079 131 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00065 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00363 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00035 0.00000 -0.00001 0.00000 138 2S 0.00000 0.00827 0.00000 0.01015 0.00000 139 2PX 0.00000 0.00000 0.01836 0.00000 0.00000 140 2PY 0.00000 0.03481 0.00000 0.01763 0.00000 141 2PZ 0.01317 0.00000 0.00000 0.00000 0.02090 142 3S 0.00000 -0.02541 0.00000 -0.00581 0.00000 143 3PX 0.00000 0.00000 0.02338 0.00000 0.00000 144 3PY 0.00000 -0.00581 0.00000 0.00146 0.00000 145 3PZ 0.02090 0.00000 0.00000 0.00000 0.03145 146 4XX 0.00000 -0.00116 0.00000 -0.00171 0.00000 147 4YY 0.00000 0.00356 0.00000 0.00131 0.00000 148 4ZZ 0.00000 -0.00183 0.00000 -0.00069 0.00000 149 4XY 0.00000 0.00000 0.00097 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00223 0.00000 0.00000 0.00000 0.00110 152 18 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 153 2S -0.00002 -0.00009 0.00331 0.00025 -0.00055 154 19 H 1S 0.04671 0.05124 0.00404 0.01226 0.02206 155 2S 0.02929 0.02964 -0.00037 0.00789 0.02379 156 20 H 1S 0.00000 -0.00373 -0.00007 -0.00411 0.00000 157 2S -0.00045 -0.01292 -0.00012 -0.00998 -0.00028 158 21 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 159 2S 0.00017 0.00139 0.00097 -0.00027 0.00093 160 22 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 161 2S -0.00001 0.00201 -0.00029 0.00153 0.00038 162 2PX -0.00004 -0.00051 0.00031 -0.00035 -0.00009 163 2PY -0.00002 -0.00409 0.00074 -0.00404 0.00076 164 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00043 165 3S -0.00069 0.01258 -0.00203 0.01009 -0.00082 166 3PX -0.00081 -0.00224 -0.00029 -0.00051 -0.00095 167 3PY -0.00028 -0.01632 0.00151 -0.01025 0.00234 168 3PZ -0.00040 0.00063 -0.00269 -0.00331 -0.00324 169 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 170 4YY 0.00002 -0.00057 0.00000 -0.00053 0.00016 171 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 172 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 173 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 174 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 175 23 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 176 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 177 2PX 0.01645 0.00471 0.00139 0.00125 0.00397 178 2PY 0.00248 0.00326 -0.00022 0.00484 0.00029 179 2PZ 0.00093 0.00457 0.00770 0.00089 -0.00148 180 3S 0.00506 -0.06870 -0.00668 0.00313 -0.01217 181 3PX 0.01788 0.00390 -0.00058 0.00099 0.00298 182 3PY 0.00432 0.00895 -0.00057 0.01227 0.00081 183 3PZ -0.00307 0.01096 0.00931 0.00178 -0.00778 184 4XX 0.00145 0.00214 -0.00106 0.00054 0.00115 185 4YY 0.00029 0.00077 -0.00001 -0.00025 0.00026 186 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 187 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 188 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 189 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 131 132 133 134 135 131 4XX 0.00279 132 4YY -0.00032 0.00119 133 4ZZ -0.00014 -0.00005 0.00147 134 4XY 0.00000 0.00000 0.00000 0.00154 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00026 0.00000 0.00000 0.00000 138 2S -0.00061 0.00344 -0.00059 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00181 0.00000 140 2PY -0.00170 0.00304 -0.00119 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00116 0.00356 -0.00183 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00097 0.00000 144 3PY -0.00171 0.00131 -0.00069 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00004 -0.00003 0.00000 0.00000 0.00000 147 4YY -0.00003 -0.00002 -0.00004 0.00000 0.00000 148 4ZZ 0.00000 -0.00004 0.00005 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00010 0.00001 0.00003 0.00000 0.00001 154 19 H 1S -0.00146 0.00012 0.00129 0.00087 0.00053 155 2S -0.00268 0.00014 0.00239 0.00017 0.00010 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00026 -0.00032 0.00024 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 163 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 166 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 167 3PY -0.00009 0.00035 0.00001 0.00016 -0.00003 168 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 176 2S 0.00152 -0.00016 -0.00001 0.00098 0.00127 177 2PX -0.00065 -0.00043 0.00089 0.00071 0.00313 178 2PY 0.00109 0.00014 0.00010 0.00022 0.00094 179 2PZ 0.00373 -0.00025 -0.00025 0.00101 -0.00018 180 3S 0.00241 -0.00001 -0.00012 0.00120 0.00092 181 3PX -0.00156 -0.00129 0.00280 0.00014 0.00122 182 3PY 0.00168 -0.00053 0.00019 0.00072 0.00067 183 3PZ 0.00590 -0.00084 -0.00159 0.00062 0.00019 184 4XX -0.00006 -0.00001 0.00005 0.00003 0.00007 185 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 186 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 187 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 188 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 189 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 136 137 138 139 140 136 4YZ 0.00176 137 17 C 1S 0.00000 2.05292 138 2S 0.00000 -0.01378 0.33277 139 2PX 0.00000 0.00000 0.00000 0.34116 140 2PY 0.00000 0.00000 0.00000 0.00000 0.42500 141 2PZ 0.00223 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03308 0.22571 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.08946 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.06493 145 3PZ 0.00110 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00100 -0.00784 0.00000 0.00000 147 4YY 0.00000 -0.00140 0.00046 0.00000 0.00000 148 4ZZ 0.00000 -0.00111 -0.00521 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00018 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 0.00016 0.00074 0.00003 154 19 H 1S 0.00373 0.00000 -0.00015 -0.00001 -0.00040 155 2S 0.00067 0.00020 -0.00317 -0.00026 -0.00563 156 20 H 1S 0.00003 -0.00238 0.03801 0.00905 0.04462 157 2S 0.00019 -0.00168 0.02001 0.00310 0.02485 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00002 0.00018 0.00001 160 22 O 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00005 161 2S 0.00000 -0.00002 0.00089 0.00862 0.00146 162 2PX 0.00001 -0.00023 0.01233 0.02103 0.00674 163 2PY 0.00001 -0.00004 0.00223 0.00645 -0.00060 164 2PZ 0.00000 -0.00008 0.00346 0.01579 0.00228 165 3S 0.00001 0.00067 -0.00641 0.01284 -0.00336 166 3PX 0.00007 -0.00228 0.02482 0.01630 0.00820 167 3PY 0.00008 -0.00073 0.00670 0.01007 -0.00376 168 3PZ -0.00002 -0.00075 0.00586 0.01637 0.00300 169 4XX 0.00000 -0.00010 0.00141 -0.00071 0.00104 170 4YY 0.00000 -0.00001 0.00014 0.00063 0.00000 171 4ZZ 0.00000 0.00000 -0.00004 0.00013 0.00034 172 4XY 0.00000 -0.00008 0.00092 0.00112 0.00017 173 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 174 4YZ 0.00000 -0.00003 0.00028 0.00099 0.00011 175 23 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000 176 2S 0.00040 0.00000 -0.00002 -0.00004 -0.00006 177 2PX 0.00088 0.00000 -0.00003 0.00006 -0.00013 178 2PY 0.00011 0.00000 -0.00014 -0.00010 -0.00028 179 2PZ -0.00003 0.00000 0.00000 -0.00004 -0.00010 180 3S 0.00062 -0.00001 -0.00001 -0.00113 0.00107 181 3PX 0.00055 0.00003 -0.00068 0.00058 -0.00143 182 3PY 0.00036 0.00010 -0.00301 -0.00164 -0.00331 183 3PZ 0.00005 0.00000 0.00000 -0.00089 -0.00141 184 4XX -0.00001 0.00000 0.00000 -0.00001 -0.00004 185 4YY 0.00001 0.00000 -0.00003 -0.00002 -0.00005 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 187 4XY -0.00002 0.00000 0.00002 0.00002 0.00010 188 4XZ -0.00001 0.00000 0.00000 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00004 141 142 143 144 145 141 2PZ 0.38255 142 3S 0.00000 0.31737 143 3PX 0.00000 0.00000 0.09924 144 3PY 0.00000 0.00000 0.00000 0.05250 145 3PZ 0.10083 0.00000 0.00000 0.00000 0.10079 146 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00065 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00363 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 153 2S -0.00002 -0.00009 0.00331 0.00025 -0.00055 154 19 H 1S 0.00000 -0.00373 -0.00007 -0.00411 0.00000 155 2S -0.00045 -0.01292 -0.00012 -0.00998 -0.00028 156 20 H 1S 0.04671 0.05124 0.00404 0.01226 0.02206 157 2S 0.02930 0.02964 -0.00037 0.00789 0.02379 158 21 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 159 2S 0.00017 0.00139 0.00097 -0.00027 0.00093 160 22 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 161 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 162 2PX 0.01645 0.00471 0.00139 0.00125 0.00397 163 2PY 0.00248 0.00326 -0.00022 0.00484 0.00029 164 2PZ 0.00093 0.00458 0.00770 0.00089 -0.00148 165 3S 0.00506 -0.06870 -0.00668 0.00313 -0.01217 166 3PX 0.01788 0.00390 -0.00058 0.00099 0.00298 167 3PY 0.00432 0.00895 -0.00057 0.01227 0.00081 168 3PZ -0.00307 0.01096 0.00931 0.00178 -0.00778 169 4XX 0.00145 0.00214 -0.00106 0.00054 0.00115 170 4YY 0.00029 0.00077 -0.00001 -0.00025 0.00026 171 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 172 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 173 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 174 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 175 23 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 176 2S -0.00001 0.00201 -0.00029 0.00153 0.00038 177 2PX -0.00004 -0.00051 0.00031 -0.00035 -0.00009 178 2PY -0.00002 -0.00409 0.00074 -0.00404 0.00076 179 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00043 180 3S -0.00069 0.01258 -0.00203 0.01009 -0.00082 181 3PX -0.00081 -0.00224 -0.00029 -0.00051 -0.00095 182 3PY -0.00028 -0.01632 0.00151 -0.01025 0.00234 183 3PZ -0.00040 0.00063 -0.00269 -0.00331 -0.00324 184 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 185 4YY 0.00002 -0.00057 0.00000 -0.00053 0.00016 186 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 187 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 188 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 189 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 146 147 148 149 150 146 4XX 0.00279 147 4YY -0.00032 0.00119 148 4ZZ -0.00014 -0.00005 0.00147 149 4XY 0.00000 0.00000 0.00000 0.00154 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00010 0.00001 0.00003 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00026 -0.00032 0.00024 0.00001 0.00001 156 20 H 1S -0.00146 0.00012 0.00129 0.00087 0.00053 157 2S -0.00268 0.00014 0.00239 0.00017 0.00010 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 160 22 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 161 2S 0.00152 -0.00016 -0.00001 0.00098 0.00127 162 2PX -0.00065 -0.00043 0.00089 0.00071 0.00313 163 2PY 0.00109 0.00014 0.00010 0.00022 0.00094 164 2PZ 0.00373 -0.00025 -0.00025 0.00101 -0.00018 165 3S 0.00241 -0.00001 -0.00012 0.00120 0.00092 166 3PX -0.00156 -0.00129 0.00280 0.00014 0.00122 167 3PY 0.00168 -0.00053 0.00019 0.00072 0.00067 168 3PZ 0.00590 -0.00084 -0.00159 0.00062 0.00019 169 4XX -0.00006 -0.00001 0.00005 0.00003 0.00007 170 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 171 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 172 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 173 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 174 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 180 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 181 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 182 3PY -0.00009 0.00035 0.00001 0.00016 -0.00003 183 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00176 152 18 H 1S 0.00000 0.22324 153 2S -0.00001 0.11443 0.16799 154 19 H 1S 0.00003 0.00000 0.00000 0.21633 155 2S 0.00019 0.00000 0.00007 0.10364 0.13906 156 20 H 1S 0.00373 0.00000 0.00000 0.00000 -0.00015 157 2S 0.00067 0.00000 0.00007 -0.00015 -0.00131 158 21 H 1S 0.00000 -0.00058 -0.01052 0.00000 -0.00001 159 2S 0.00000 -0.01033 -0.03824 -0.00001 -0.00033 160 22 O 1S -0.00002 0.00000 0.00005 0.00000 0.00000 161 2S 0.00040 -0.00005 -0.00099 0.00000 0.00002 162 2PX 0.00088 -0.00021 -0.00515 0.00000 0.00007 163 2PY 0.00011 -0.00004 -0.00128 0.00000 0.00013 164 2PZ -0.00003 0.00002 0.00057 0.00000 0.00000 165 3S 0.00062 -0.00172 -0.00258 0.00001 0.00004 166 3PX 0.00055 -0.00480 -0.02013 0.00002 0.00060 167 3PY 0.00036 -0.00061 -0.00400 0.00003 0.00116 168 3PZ 0.00005 0.00046 0.00267 0.00000 -0.00002 169 4XX -0.00001 0.00010 0.00073 0.00000 0.00000 170 4YY 0.00001 0.00000 -0.00033 0.00000 0.00002 171 4ZZ 0.00000 -0.00001 -0.00020 0.00000 -0.00001 172 4XY -0.00002 0.00003 -0.00008 0.00000 0.00000 173 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00005 0.00000 0.00015 176 2S 0.00000 -0.00005 -0.00099 -0.00006 -0.00219 177 2PX 0.00001 -0.00021 -0.00515 -0.00004 -0.00058 178 2PY 0.00001 -0.00004 -0.00128 -0.00001 -0.00015 179 2PZ 0.00000 0.00002 0.00057 -0.00014 -0.00327 180 3S 0.00001 -0.00172 -0.00258 -0.00289 -0.01223 181 3PX 0.00007 -0.00480 -0.02013 -0.00009 0.00107 182 3PY 0.00008 -0.00061 -0.00400 -0.00014 -0.00039 183 3PZ -0.00002 0.00046 0.00267 -0.00282 -0.01203 184 4XX 0.00000 0.00010 0.00073 0.00004 0.00008 185 4YY 0.00000 0.00000 -0.00033 0.00000 0.00015 186 4ZZ 0.00000 -0.00001 -0.00020 0.00006 0.00042 187 4XY 0.00000 0.00003 -0.00008 0.00001 0.00003 188 4XZ 0.00000 0.00000 0.00000 0.00007 0.00010 189 4YZ 0.00000 0.00000 0.00001 0.00001 0.00004 156 157 158 159 160 156 20 H 1S 0.21633 157 2S 0.10364 0.13906 158 21 H 1S 0.00000 -0.00001 0.22308 159 2S -0.00001 -0.00033 0.11456 0.17390 160 22 O 1S 0.00000 0.00015 0.00000 0.00004 2.07617 161 2S -0.00006 -0.00219 -0.00004 -0.00057 -0.04172 162 2PX -0.00004 -0.00058 0.00002 0.00078 0.00000 163 2PY -0.00001 -0.00015 -0.00003 -0.00108 0.00000 164 2PZ -0.00014 -0.00327 -0.00024 -0.00659 0.00000 165 3S -0.00289 -0.01223 -0.00168 -0.00387 -0.04186 166 3PX -0.00009 0.00107 0.00059 0.00383 0.00000 167 3PY -0.00014 -0.00039 -0.00057 -0.00369 0.00000 168 3PZ -0.00282 -0.01203 -0.00580 -0.02608 0.00000 169 4XX 0.00004 0.00008 -0.00001 -0.00022 -0.00052 170 4YY 0.00000 0.00015 0.00000 -0.00021 -0.00042 171 4ZZ 0.00006 0.00042 0.00008 0.00070 -0.00044 172 4XY 0.00001 0.00003 0.00000 0.00002 0.00000 173 4XZ 0.00007 0.00010 0.00002 0.00005 0.00000 174 4YZ 0.00001 0.00004 0.00002 -0.00013 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00004 0.00000 176 2S 0.00000 0.00002 -0.00004 -0.00057 0.00000 177 2PX 0.00000 0.00007 0.00002 0.00078 0.00000 178 2PY 0.00000 0.00013 -0.00003 -0.00108 0.00000 179 2PZ 0.00000 0.00000 -0.00024 -0.00659 0.00000 180 3S 0.00001 0.00004 -0.00168 -0.00387 -0.00001 181 3PX 0.00002 0.00060 0.00059 0.00383 0.00000 182 3PY 0.00003 0.00116 -0.00057 -0.00369 0.00002 183 3PZ 0.00000 -0.00002 -0.00580 -0.02608 0.00000 184 4XX 0.00000 0.00000 -0.00001 -0.00022 0.00000 185 4YY 0.00000 0.00002 0.00000 -0.00021 0.00000 186 4ZZ 0.00000 -0.00001 0.00008 0.00070 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 188 4XZ 0.00000 0.00000 0.00002 0.00005 0.00000 189 4YZ 0.00000 0.00000 0.00002 -0.00013 0.00000 161 162 163 164 165 161 2S 0.50326 162 2PX 0.00000 0.62836 163 2PY 0.00000 0.00000 0.65651 164 2PZ 0.00000 0.00000 0.00000 0.73532 165 3S 0.45924 0.00000 0.00000 0.00000 0.77283 166 3PX 0.00000 0.19521 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21213 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.24569 0.00000 169 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 170 4YY -0.00451 0.00000 0.00000 0.00000 -0.01264 171 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00033 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00007 0.00000 -0.00094 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00033 0.00000 -0.00094 0.00000 0.00578 181 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 182 3PY -0.00053 0.00000 -0.00573 0.00000 -0.00440 183 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00025 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.25206 167 3PY 0.00000 0.27433 168 3PZ 0.00000 0.00000 0.33509 169 4XX 0.00000 0.00000 0.00000 0.00095 170 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00053 0.00000 0.00000 0.00000 177 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00573 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00008 0.00000 0.00000 180 3S 0.00000 -0.00440 0.00000 -0.00001 -0.00025 181 3PX -0.00040 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02410 0.00000 -0.00008 0.00004 183 3PZ 0.00000 0.00000 0.00110 0.00000 0.00000 184 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00004 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00071 172 4XY 0.00000 0.00152 173 4XZ 0.00000 0.00000 0.00049 174 4YZ 0.00000 0.00000 0.00000 0.00141 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07617 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04172 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04186 181 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00052 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00044 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50326 177 2PX 0.00000 0.62836 178 2PY 0.00000 0.00000 0.65651 179 2PZ 0.00000 0.00000 0.00000 0.73532 180 3S 0.45924 0.00000 0.00000 0.00000 0.77283 181 3PX 0.00000 0.19521 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21213 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24569 0.00000 184 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 185 4YY -0.00451 0.00000 0.00000 0.00000 -0.01264 186 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.25206 182 3PY 0.00000 0.27433 183 3PZ 0.00000 0.00000 0.33509 184 4XX 0.00000 0.00000 0.00000 0.00095 185 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00071 187 4XY 0.00000 0.00152 188 4XZ 0.00000 0.00000 0.00049 189 4YZ 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.99276 2 2S 0.70020 3 2PX 0.62543 4 2PY 0.72146 5 2PZ 0.68653 6 3S 0.59461 7 3PX 0.30064 8 3PY 0.25808 9 3PZ 0.26729 10 4XX -0.01311 11 4YY 0.01112 12 4ZZ -0.00681 13 4XY 0.00435 14 4XZ 0.00835 15 4YZ 0.00663 16 2 H 1S 0.53324 17 2S 0.33865 18 3 C 1S 1.99202 19 2S 0.70498 20 2PX 0.62053 21 2PY 0.74795 22 2PZ 0.71275 23 3S 0.50200 24 3PX 0.40155 25 3PY 0.19984 26 3PZ 0.21555 27 4XX -0.01877 28 4YY 0.00145 29 4ZZ 0.00194 30 4XY 0.00682 31 4XZ 0.00540 32 4YZ 0.01181 33 4 H 1S 0.53330 34 2S 0.34519 35 5 C 1S 1.99202 36 2S 0.70498 37 2PX 0.62053 38 2PY 0.74795 39 2PZ 0.71275 40 3S 0.50200 41 3PX 0.40155 42 3PY 0.19984 43 3PZ 0.21554 44 4XX -0.01877 45 4YY 0.00145 46 4ZZ 0.00194 47 4XY 0.00682 48 4XZ 0.00540 49 4YZ 0.01181 50 6 H 1S 0.53330 51 2S 0.34519 52 7 C 1S 1.99276 53 2S 0.70020 54 2PX 0.62543 55 2PY 0.72146 56 2PZ 0.68653 57 3S 0.59461 58 3PX 0.30063 59 3PY 0.25808 60 3PZ 0.26729 61 4XX -0.01311 62 4YY 0.01112 63 4ZZ -0.00681 64 4XY 0.00435 65 4XZ 0.00835 66 4YZ 0.00663 67 8 H 1S 0.53324 68 2S 0.33865 69 9 C 1S 1.99221 70 2S 0.68115 71 2PX 0.70430 72 2PY 0.68831 73 2PZ 0.70885 74 3S 0.58526 75 3PX 0.30526 76 3PY 0.26733 77 3PZ 0.31050 78 4XX 0.00285 79 4YY -0.00231 80 4ZZ 0.00533 81 4XY 0.00729 82 4XZ 0.00598 83 4YZ 0.00733 84 10 H 1S 0.53124 85 2S 0.34273 86 11 H 1S 0.52576 87 2S 0.32935 88 12 C 1S 1.99221 89 2S 0.68115 90 2PX 0.70430 91 2PY 0.68831 92 2PZ 0.70885 93 3S 0.58526 94 3PX 0.30526 95 3PY 0.26733 96 3PZ 0.31051 97 4XX 0.00285 98 4YY -0.00231 99 4ZZ 0.00533 100 4XY 0.00729 101 4XZ 0.00598 102 4YZ 0.00733 103 13 H 1S 0.53124 104 2S 0.34273 105 14 H 1S 0.52576 106 2S 0.32935 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70980 110 2PY 0.51692 111 2PZ 0.73152 112 3S 0.46943 113 3PX 0.23153 114 3PY 0.10868 115 3PZ 0.24869 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59064 125 2PY 0.75213 126 2PZ 0.65204 127 3S 0.49974 128 3PX 0.22993 129 3PY 0.17296 130 3PZ 0.28462 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70388 139 2PX 0.59064 140 2PY 0.75213 141 2PZ 0.65204 142 3S 0.49974 143 3PX 0.22994 144 3PY 0.17296 145 3PZ 0.28462 146 4XX -0.00429 147 4YY 0.00768 148 4ZZ -0.00639 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53920 153 2S 0.31089 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53159 157 2S 0.30282 158 21 H 1S 0.53879 159 2S 0.31008 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91390 163 2PY 0.95083 164 2PZ 1.03256 165 3S 1.02314 166 3PX 0.50562 167 3PY 0.56737 168 3PZ 0.59992 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91390 178 2PY 0.95083 179 2PZ 1.03256 180 3S 1.02314 181 3PX 0.50562 182 3PY 0.56737 183 3PZ 0.59992 184 4XX 0.00218 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034194 0.361981 0.528001 -0.050518 -0.040478 0.005937 2 H 0.361981 0.607345 -0.036893 -0.007364 0.006847 -0.000140 3 C 0.528001 -0.036893 4.882608 0.368951 0.551368 -0.050671 4 H -0.050518 -0.007364 0.368951 0.612711 -0.050671 -0.007235 5 C -0.040478 0.006847 0.551368 -0.050671 4.882614 0.368951 6 H 0.005937 -0.000140 -0.050671 -0.007235 0.368951 0.612711 7 C -0.023547 0.000278 -0.040477 0.005937 0.527998 -0.050518 8 H 0.000278 -0.000004 0.006847 -0.000140 -0.036893 -0.007364 9 C -0.038507 0.005493 -0.029303 -0.000131 -0.024936 0.005176 10 H 0.002020 -0.000179 0.000771 0.000015 0.004050 -0.000175 11 H 0.002073 -0.000119 0.002366 0.000005 -0.006290 -0.000024 12 C 0.365904 -0.051168 -0.024936 0.005176 -0.029303 -0.000131 13 H -0.039162 -0.001365 0.004050 -0.000175 0.000771 0.000015 14 H -0.033026 -0.000898 -0.006290 -0.000024 0.002366 0.000005 15 C 0.000364 -0.000118 -0.000109 -0.000235 -0.000109 -0.000235 16 C -0.012645 0.001638 -0.036078 0.000524 -0.021704 0.000657 17 C 0.159097 -0.014491 -0.021702 0.000657 -0.036079 0.000524 18 H -0.000134 0.000001 0.000462 -0.000005 0.000462 -0.000005 19 H 0.002269 -0.000062 0.001386 0.000013 0.000170 -0.000176 20 H -0.034840 -0.000545 0.000169 -0.000176 0.001386 0.000013 21 H 0.001403 -0.000006 -0.000764 0.001128 -0.000764 0.001128 22 O -0.032975 0.001669 0.003096 0.000094 0.002955 -0.000046 23 O -0.000166 -0.000020 0.002954 -0.000046 0.003096 0.000094 7 8 9 10 11 12 1 C -0.023547 0.000278 -0.038507 0.002020 0.002073 0.365904 2 H 0.000278 -0.000004 0.005493 -0.000179 -0.000119 -0.051168 3 C -0.040477 0.006847 -0.029303 0.000771 0.002366 -0.024936 4 H 0.005937 -0.000140 -0.000131 0.000015 0.000005 0.005176 5 C 0.527998 -0.036893 -0.024936 0.004050 -0.006290 -0.029303 6 H -0.050518 -0.007364 0.005176 -0.000175 -0.000024 -0.000131 7 C 5.034197 0.361981 0.365902 -0.039163 -0.033026 -0.038507 8 H 0.361981 0.607345 -0.051168 -0.001365 -0.000898 0.005493 9 C 0.365902 -0.051168 5.086072 0.359015 0.363286 0.334344 10 H -0.039163 -0.001365 0.359015 0.627275 -0.042683 -0.030678 11 H -0.033026 -0.000898 0.363286 -0.042683 0.608936 -0.035438 12 C -0.038507 0.005493 0.334344 -0.030678 -0.035438 5.086068 13 H 0.002020 -0.000179 -0.030678 -0.012257 0.004905 0.359015 14 H 0.002073 -0.000119 -0.035439 0.004905 -0.011027 0.363287 15 C 0.000364 -0.000118 -0.000034 -0.000011 0.000001 -0.000034 16 C 0.159100 -0.014492 -0.025147 -0.006429 0.002910 -0.012983 17 C -0.012646 0.001638 -0.012983 0.000641 0.000493 -0.025145 18 H -0.000134 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.034842 -0.000545 -0.002550 0.008631 -0.000344 0.000142 20 H 0.002269 -0.000062 0.000142 -0.000586 0.000025 -0.002550 21 H 0.001403 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 22 O -0.000166 -0.000020 0.000257 -0.000005 -0.000001 0.000865 23 O -0.032976 0.001669 0.000866 0.000187 -0.000042 0.000257 13 14 15 16 17 18 1 C -0.039162 -0.033026 0.000364 -0.012645 0.159097 -0.000134 2 H -0.001365 -0.000898 -0.000118 0.001638 -0.014491 0.000001 3 C 0.004050 -0.006290 -0.000109 -0.036078 -0.021702 0.000462 4 H -0.000175 -0.000024 -0.000235 0.000524 0.000657 -0.000005 5 C 0.000771 0.002366 -0.000109 -0.021704 -0.036079 0.000462 6 H 0.000015 0.000005 -0.000235 0.000657 0.000524 -0.000005 7 C 0.002020 0.002073 0.000364 0.159100 -0.012646 -0.000134 8 H -0.000179 -0.000119 -0.000118 -0.014492 0.001638 0.000001 9 C -0.030678 -0.035439 -0.000034 -0.025147 -0.012983 0.000005 10 H -0.012257 0.004905 -0.000011 -0.006429 0.000641 0.000000 11 H 0.004905 -0.011027 0.000001 0.002910 0.000493 0.000000 12 C 0.359015 0.363287 -0.000034 -0.012983 -0.025145 0.000005 13 H 0.627275 -0.042683 -0.000011 0.000641 -0.006429 0.000000 14 H -0.042683 0.608937 0.000001 0.000493 0.002910 0.000000 15 C -0.000011 0.000001 4.669255 -0.053339 -0.053338 0.355661 16 C 0.000641 0.000493 -0.053339 4.932015 0.471493 0.004158 17 C -0.006429 0.002910 -0.053338 0.471493 4.932012 0.004158 18 H 0.000000 0.000000 0.355661 0.004158 0.004158 0.620092 19 H -0.000586 0.000025 0.005552 0.367983 -0.040673 0.000066 20 H 0.008630 -0.000344 0.005552 -0.040673 0.367983 0.000066 21 H -0.000003 0.000002 0.361531 0.003749 0.003750 -0.059681 22 O 0.000187 -0.000042 0.250639 -0.036305 0.226596 -0.037544 23 O -0.000005 -0.000001 0.250640 0.226595 -0.036305 -0.037544 19 20 21 22 23 1 C 0.002269 -0.034840 0.001403 -0.032975 -0.000166 2 H -0.000062 -0.000545 -0.000006 0.001669 -0.000020 3 C 0.001386 0.000169 -0.000764 0.003096 0.002954 4 H 0.000013 -0.000176 0.001128 0.000094 -0.000046 5 C 0.000170 0.001386 -0.000764 0.002955 0.003096 6 H -0.000176 0.000013 0.001128 -0.000046 0.000094 7 C -0.034842 0.002269 0.001403 -0.000166 -0.032976 8 H -0.000545 -0.000062 -0.000006 -0.000020 0.001669 9 C -0.002550 0.000142 -0.000039 0.000257 0.000866 10 H 0.008631 -0.000586 -0.000003 -0.000005 0.000187 11 H -0.000344 0.000025 0.000002 -0.000001 -0.000042 12 C 0.000142 -0.002550 -0.000039 0.000865 0.000257 13 H -0.000586 0.008630 -0.000003 0.000187 -0.000005 14 H 0.000025 -0.000344 0.000002 -0.000042 -0.000001 15 C 0.005552 0.005552 0.361531 0.250639 0.250640 16 C 0.367983 -0.040673 0.003749 -0.036305 0.226595 17 C -0.040673 0.367983 0.003750 0.226596 -0.036305 18 H 0.000066 0.000066 -0.059681 -0.037544 -0.037544 19 H 0.562668 -0.001619 -0.000345 0.002058 -0.034809 20 H -0.001619 0.562667 -0.000345 -0.034809 0.002058 21 H -0.000345 -0.000345 0.626088 -0.044659 -0.044659 22 O 0.002058 -0.034809 -0.044659 8.234602 -0.040873 23 O -0.034809 0.002058 -0.044659 -0.040873 8.234605 Mulliken charges: 1 1 C -0.157521 2 H 0.128118 3 C -0.105806 4 H 0.121508 5 C -0.105807 6 H 0.121508 7 C -0.157521 8 H 0.128118 9 C -0.269644 10 H 0.126025 11 H 0.144888 12 C -0.269645 13 H 0.126025 14 H 0.144888 15 C 0.208129 16 C 0.087837 17 C 0.087839 18 H 0.149910 19 H 0.165587 20 H 0.165587 21 H 0.151126 22 O -0.495575 23 O -0.495576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 3 C 0.015702 5 C 0.015701 7 C -0.029403 9 C 0.001269 12 C 0.001268 15 C 0.509165 16 C 0.253424 17 C 0.253427 22 O -0.495575 23 O -0.495576 APT charges: 1 1 C 0.089770 2 H -0.023515 3 C -0.070608 4 H 0.006602 5 C -0.070616 6 H 0.006602 7 C 0.089777 8 H -0.023516 9 C 0.108346 10 H -0.048797 11 H -0.060271 12 C 0.108347 13 H -0.048797 14 H -0.060272 15 C 0.745904 16 C 0.311977 17 C 0.311982 18 H -0.068903 19 H 0.014512 20 H 0.014512 21 H -0.042514 22 O -0.645263 23 O -0.645260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066255 3 C -0.064006 5 C -0.064014 7 C 0.066262 9 C -0.000723 12 C -0.000722 15 C 0.634487 16 C 0.326490 17 C 0.326495 22 O -0.645263 23 O -0.645260 Electronic spatial extent (au): = 1410.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2821 ZZ= -62.7803 XY= 0.0000 XZ= -3.8735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7196 ZZ= 1.7822 XY= 0.0000 XZ= -3.8735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3729 YYY= 0.0001 ZZZ= -3.1491 XYY= 4.3875 XXY= -0.0001 XXZ= 2.3017 XZZ= -9.8003 YZZ= -0.0001 YYZ= -2.9593 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6921 YYYY= -455.1779 ZZZZ= -374.2081 XXXY= 0.0006 XXXZ= -9.5872 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.5890 ZZZY= 0.0001 XXYY= -266.3778 XXZZ= -239.5872 YYZZ= -133.3011 XXYZ= -0.0001 YYXZ= -2.6226 ZZXY= 0.0000 N-N= 6.586045323835D+02 E-N=-2.482278125069D+03 KE= 4.957891455485D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027118 2 O -19.163903 29.027160 3 O -10.286458 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187132 15.881941 7 O -10.187126 15.889058 8 O -10.186834 15.885226 9 O -10.186668 15.891346 10 O -10.168969 15.876888 11 O -10.168460 15.886274 12 O -1.082301 2.281190 13 O -0.993388 2.765546 14 O -0.837185 1.387764 15 O -0.757764 1.701610 16 O -0.738129 1.479144 17 O -0.733938 1.508609 18 O -0.638594 1.878891 19 O -0.608260 1.658031 20 O -0.605051 1.474638 21 O -0.588937 1.404262 22 O -0.528068 1.220382 23 O -0.500991 1.094777 24 O -0.491874 1.131463 25 O -0.473672 1.379833 26 O -0.455840 1.073749 27 O -0.443115 1.579163 28 O -0.425375 1.499267 29 O -0.410447 1.463108 30 O -0.399141 1.225080 31 O -0.392706 1.412508 32 O -0.383717 1.619352 33 O -0.360427 1.477996 34 O -0.355801 1.406794 35 O -0.342290 2.176058 36 O -0.331821 1.831809 37 O -0.323119 1.599424 38 O -0.319421 1.390266 39 O -0.273359 1.543142 40 O -0.198836 1.477036 41 O -0.186867 1.722649 42 V 0.005917 1.530622 43 V 0.019105 1.559273 44 V 0.078060 0.905452 45 V 0.101099 1.301760 46 V 0.106975 1.765946 47 V 0.113311 0.960002 48 V 0.129692 1.412739 49 V 0.136533 1.020815 50 V 0.141428 1.650662 51 V 0.145591 1.326929 52 V 0.165783 1.506860 53 V 0.171158 1.265985 54 V 0.177467 2.081889 55 V 0.186044 1.325550 56 V 0.193995 1.257335 57 V 0.201053 1.189931 58 V 0.204919 1.857547 59 V 0.242647 1.294875 60 V 0.243553 1.344159 61 V 0.246196 1.479931 62 V 0.309020 1.659786 63 V 0.313266 1.479138 64 V 0.327754 1.969937 65 V 0.360820 2.360604 66 V 0.434736 1.985496 67 V 0.467523 1.773563 68 V 0.477476 1.914354 69 V 0.497649 1.773048 70 V 0.506208 2.037225 71 V 0.524942 2.185383 72 V 0.535788 2.539172 73 V 0.537507 1.838529 74 V 0.567297 1.920573 75 V 0.568551 2.043419 76 V 0.577415 1.970500 77 V 0.583393 2.334116 78 V 0.604432 2.045923 79 V 0.641476 2.022155 80 V 0.652260 2.614648 81 V 0.659470 2.489380 82 V 0.688220 2.482712 83 V 0.702203 2.264457 84 V 0.726608 2.406913 85 V 0.744898 2.523343 86 V 0.774377 2.631120 87 V 0.775895 2.353947 88 V 0.801064 2.692998 89 V 0.816251 2.476586 90 V 0.837224 2.554414 91 V 0.837933 2.585393 92 V 0.848576 2.554620 93 V 0.848778 2.770751 94 V 0.863252 2.746139 95 V 0.864887 2.527267 96 V 0.880510 2.371598 97 V 0.884232 2.798272 98 V 0.892385 2.699380 99 V 0.893262 2.452093 100 V 0.907813 2.747452 101 V 0.938228 2.572215 102 V 0.944827 2.524420 103 V 0.954401 2.755067 104 V 0.962559 2.530187 105 V 0.982516 2.441549 106 V 1.029855 2.690026 107 V 1.064493 2.450772 108 V 1.086256 2.994057 109 V 1.122035 2.877237 110 V 1.144938 2.503248 111 V 1.147211 2.553981 112 V 1.196593 2.585870 113 V 1.224662 2.451410 114 V 1.231761 2.877049 115 V 1.245494 2.478243 116 V 1.297427 2.511401 117 V 1.344887 2.607504 118 V 1.374638 3.124206 119 V 1.431257 2.578130 120 V 1.440111 2.656699 121 V 1.463589 2.576140 122 V 1.476322 2.705515 123 V 1.480438 2.654422 124 V 1.543892 2.793774 125 V 1.580754 2.915869 126 V 1.633084 2.802586 127 V 1.652829 2.866694 128 V 1.657431 2.802536 129 V 1.710519 2.860734 130 V 1.726725 2.975189 131 V 1.756304 2.871166 132 V 1.763782 3.101074 133 V 1.787083 3.000122 134 V 1.854158 3.079459 135 V 1.867185 3.244076 136 V 1.890514 3.359358 137 V 1.904241 3.244846 138 V 1.937031 3.850745 139 V 1.971096 3.351420 140 V 1.985207 3.390080 141 V 1.994309 3.626911 142 V 2.017003 3.348433 143 V 2.027822 3.710606 144 V 2.029066 3.573592 145 V 2.070528 3.515232 146 V 2.094935 3.415740 147 V 2.120241 3.509918 148 V 2.152110 3.660091 149 V 2.172387 3.668677 150 V 2.198746 3.524773 151 V 2.241597 3.550229 152 V 2.248875 3.642914 153 V 2.288162 3.667017 154 V 2.297458 3.636181 155 V 2.319308 3.622389 156 V 2.328102 3.671571 157 V 2.367141 3.732951 158 V 2.407000 3.698378 159 V 2.410554 3.830581 160 V 2.447953 3.862731 161 V 2.458519 3.838726 162 V 2.462207 3.861126 163 V 2.515032 3.921318 164 V 2.548409 4.010362 165 V 2.594703 4.321075 166 V 2.632902 4.380361 167 V 2.658537 4.255581 168 V 2.685530 4.264801 169 V 2.695448 4.394490 170 V 2.700885 4.328799 171 V 2.735172 4.248741 172 V 2.755514 4.280752 173 V 2.839758 4.447434 174 V 2.853376 4.627051 175 V 2.869586 4.634593 176 V 2.939312 4.756077 177 V 3.125338 4.954458 178 V 3.133002 4.821324 179 V 4.016004 10.859659 180 V 4.118483 10.602737 181 V 4.151373 10.153213 182 V 4.247217 10.260337 183 V 4.287171 10.375054 184 V 4.389991 10.568911 185 V 4.421298 10.507640 186 V 4.464736 10.424740 187 V 4.521900 10.546737 188 V 4.645706 10.712808 189 V 4.892649 11.636378 Total kinetic energy from orbitals= 4.957891455485D+02 Exact polarizability: 108.913 0.000 95.687 0.467 0.000 92.859 Approx polarizability: 158.804 0.000 173.592 16.427 0.000 165.686 Calling FoFJK, ICntrl= 100127 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 -0.011013412 0.001655718 -0.018258550 2 1 0.001648614 -0.000155073 0.003610943 3 6 0.004972982 0.015247288 0.013695841 4 1 -0.001478801 -0.000387938 -0.000141444 5 6 0.004973793 -0.015247443 0.013696101 6 1 -0.001478917 0.000387998 -0.000141466 7 6 -0.011013430 -0.001654809 -0.018258576 8 1 0.001648587 0.000154492 0.003610858 9 6 0.014048439 0.008921693 -0.000102950 10 1 -0.000764267 0.000224533 0.004953767 11 1 -0.005670980 -0.002517188 -0.003751884 12 6 0.014048188 -0.008921818 -0.000103087 13 1 -0.000764182 -0.000224407 0.004953767 14 1 -0.005671009 0.002517203 -0.003751897 15 6 0.022878472 0.000000513 -0.021292299 16 6 -0.004294499 0.014628800 0.020482889 17 6 -0.004293954 -0.014629826 0.020482254 18 1 -0.000565281 -0.000000090 0.007630940 19 1 -0.000364555 -0.003914990 -0.011771748 20 1 -0.000364801 0.003915366 -0.011771652 21 1 -0.008497488 -0.000000011 -0.002826670 22 8 -0.003991707 0.018077037 -0.000472466 23 8 -0.003991792 -0.018077050 -0.000472672 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878472 RMS 0.009296699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479237 RMS 0.003591186 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41544 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.55186 -0.55186 0.18633 -0.18633 -0.14235 D82 R21 D30 D4 D33 1 0.14234 0.13194 -0.12184 0.12184 -0.12041 RFO step: Lambda0=4.217339710D-03 Lambda=-1.19714254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930314 RMS(Int)= 0.00049637 Iteration 2 RMS(Cart)= 0.00048847 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R2 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R3 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R4 4.04787 0.00084 0.00000 0.18360 0.18372 4.23159 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.66063 -0.01156 0.00000 0.00280 0.00251 2.66314 R7 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R8 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R11 4.04782 0.00084 0.00000 0.18361 0.18373 4.23155 R12 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R14 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R15 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R16 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R19 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R20 2.74589 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R21 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62163 R22 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R23 2.66727 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R24 2.02812 0.00530 0.00000 0.00886 0.00886 2.03699 R25 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 A1 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08888 A2 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A3 1.71227 0.00001 0.00000 0.00309 0.00327 1.71554 A4 2.09449 0.00006 0.00000 0.00585 0.00600 2.10050 A5 1.70227 0.00252 0.00000 0.00320 0.00322 1.70548 A6 1.66229 0.00102 0.00000 -0.01265 -0.01281 1.64948 A7 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A8 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A9 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A10 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A11 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06505 A12 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A13 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A14 2.09449 0.00006 0.00000 0.00585 0.00600 2.10049 A15 1.70228 0.00252 0.00000 0.00320 0.00321 1.70549 A16 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A17 1.71227 0.00001 0.00000 0.00308 0.00327 1.71554 A18 1.66230 0.00102 0.00000 -0.01265 -0.01281 1.64948 A19 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A20 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A21 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A22 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A23 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A24 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A25 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A26 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A27 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A28 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A29 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A30 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A31 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 A32 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A33 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A34 1.89741 0.00171 0.00000 0.01534 0.01503 1.91245 A35 1.89741 0.00171 0.00000 0.01534 0.01503 1.91245 A36 1.85873 0.00363 0.00000 0.01215 0.01206 1.87079 A37 1.88255 -0.00061 0.00000 -0.00885 -0.00863 1.87392 A38 1.53315 0.00226 0.00000 0.00132 0.00049 1.53364 A39 1.77887 0.00558 0.00000 0.01672 0.01664 1.79551 A40 2.29953 -0.00319 0.00000 -0.03812 -0.03821 2.26133 A41 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A42 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A43 1.88254 -0.00061 0.00000 -0.00885 -0.00863 1.87391 A44 1.53314 0.00226 0.00000 0.00132 0.00049 1.53363 A45 1.77886 0.00558 0.00000 0.01672 0.01664 1.79550 A46 2.29954 -0.00319 0.00000 -0.03812 -0.03821 2.26133 A47 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A48 1.94733 0.00302 0.00000 0.03835 0.03848 1.98580 A49 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86696 A50 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 D1 -0.00042 -0.00214 0.00000 -0.03808 -0.03808 -0.03850 D2 -2.95062 -0.00061 0.00000 -0.01016 -0.01012 -2.96074 D3 -2.71462 0.00202 0.00000 -0.04605 -0.04606 -2.76068 D4 0.61837 0.00355 0.00000 -0.01813 -0.01810 0.60027 D5 1.81394 -0.00074 0.00000 -0.03450 -0.03434 1.77960 D6 -1.13625 0.00079 0.00000 -0.00659 -0.00638 -1.14264 D7 2.96168 0.00097 0.00000 0.01406 0.01394 2.97563 D8 0.78702 0.00100 0.00000 0.00862 0.00862 0.79564 D9 -1.21750 0.00147 0.00000 0.01190 0.01187 -1.20563 D10 -0.58842 -0.00301 0.00000 0.01886 0.01878 -0.56965 D11 -2.76309 -0.00298 0.00000 0.01342 0.01346 -2.74963 D12 1.51558 -0.00251 0.00000 0.01669 0.01670 1.53228 D13 1.18884 0.00059 0.00000 0.01617 0.01597 1.20481 D14 -0.98582 0.00062 0.00000 0.01073 0.01065 -0.97517 D15 -2.99034 0.00109 0.00000 0.01401 0.01389 -2.97645 D16 3.12894 -0.00079 0.00000 -0.01006 -0.01005 3.11889 D17 -0.82470 -0.00347 0.00000 -0.05297 -0.05301 -0.87772 D18 1.12307 0.00034 0.00000 -0.01274 -0.01260 1.11048 D19 0.99933 -0.00063 0.00000 -0.00379 -0.00368 0.99565 D20 -2.95431 -0.00331 0.00000 -0.04670 -0.04665 -3.00096 D21 -1.00654 0.00050 0.00000 -0.00647 -0.00623 -1.01277 D22 -1.11678 -0.00138 0.00000 -0.00773 -0.00774 -1.12452 D23 1.21276 -0.00406 0.00000 -0.05064 -0.05071 1.16205 D24 -3.12265 -0.00025 0.00000 -0.01041 -0.01029 -3.13294 D25 2.95168 -0.00154 0.00000 -0.02832 -0.02845 2.92323 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.95167 0.00154 0.00000 0.02832 0.02844 -2.92322 D29 2.95063 0.00061 0.00000 0.01016 0.01011 2.96074 D30 -0.61838 -0.00355 0.00000 0.01813 0.01810 -0.60027 D31 1.13626 -0.00079 0.00000 0.00658 0.00638 1.14264 D32 0.00043 0.00214 0.00000 0.03808 0.03807 0.03851 D33 2.71461 -0.00202 0.00000 0.04605 0.04606 2.76068 D34 -1.81394 0.00074 0.00000 0.03450 0.03434 -1.77960 D35 2.76309 0.00298 0.00000 -0.01342 -0.01346 2.74963 D36 -1.51558 0.00251 0.00000 -0.01670 -0.01670 -1.53228 D37 0.58843 0.00301 0.00000 -0.01886 -0.01878 0.56965 D38 -0.78704 -0.00100 0.00000 -0.00862 -0.00862 -0.79565 D39 1.21748 -0.00147 0.00000 -0.01189 -0.01186 1.20562 D40 -2.96170 -0.00097 0.00000 -0.01406 -0.01394 -2.97564 D41 0.98581 -0.00062 0.00000 -0.01073 -0.01065 0.97516 D42 2.99033 -0.00109 0.00000 -0.01401 -0.01389 2.97644 D43 -1.18885 -0.00059 0.00000 -0.01617 -0.01597 -1.20482 D44 -0.99933 0.00063 0.00000 0.00379 0.00368 -0.99565 D45 2.95431 0.00331 0.00000 0.04670 0.04665 3.00096 D46 1.00654 -0.00050 0.00000 0.00647 0.00623 1.01277 D47 -3.12894 0.00079 0.00000 0.01006 0.01005 -3.11890 D48 0.82470 0.00347 0.00000 0.05297 0.05301 0.87772 D49 -1.12307 -0.00034 0.00000 0.01274 0.01260 -1.11048 D50 1.11678 0.00138 0.00000 0.00773 0.00774 1.12452 D51 -1.21276 0.00406 0.00000 0.05064 0.05071 -1.16205 D52 3.12265 0.00025 0.00000 0.01041 0.01029 3.13294 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.18111 -0.00176 0.00000 -0.00412 -0.00419 2.17691 D55 -2.08831 -0.00132 0.00000 -0.00157 -0.00160 -2.08991 D56 -2.18111 0.00176 0.00000 0.00412 0.00420 -2.17691 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01377 0.00044 0.00000 0.00256 0.00259 2.01636 D59 2.08831 0.00132 0.00000 0.00157 0.00161 2.08991 D60 -2.01377 -0.00044 0.00000 -0.00256 -0.00259 -2.01636 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.17551 0.00393 0.00000 0.01703 0.01730 2.19281 D63 -1.88896 -0.00396 0.00000 -0.05222 -0.05244 -1.94141 D64 0.15266 0.00084 0.00000 -0.02007 -0.02008 0.13258 D65 -2.17551 -0.00393 0.00000 -0.01703 -0.01730 -2.19281 D66 1.88896 0.00396 0.00000 0.05222 0.05244 1.94140 D67 -0.15266 -0.00084 0.00000 0.02008 0.02008 -0.13258 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.80764 -0.00091 0.00000 0.02775 0.02742 -1.78022 D70 1.92002 0.00473 0.00000 0.01442 0.01437 1.93438 D71 1.80766 0.00091 0.00000 -0.02775 -0.02742 1.78024 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D73 -2.55550 0.00564 0.00000 -0.01334 -0.01306 -2.56856 D74 -1.92002 -0.00473 0.00000 -0.01442 -0.01436 -1.93439 D75 2.55552 -0.00564 0.00000 0.01333 0.01305 2.56858 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89190 -0.00059 0.00000 -0.01091 -0.01099 -1.90289 D78 0.09651 0.00019 0.00000 -0.01347 -0.01337 0.08314 D79 2.77836 -0.00602 0.00000 -0.02787 -0.02796 2.75040 D80 1.89190 0.00059 0.00000 0.01091 0.01099 1.90289 D81 -0.09650 -0.00019 0.00000 0.01346 0.01337 -0.08313 D82 -2.77838 0.00602 0.00000 0.02788 0.02797 -2.75041 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190891 0.001800 NO RMS Displacement 0.039259 0.001200 NO Predicted change in Energy=-4.005384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300884 1.992787 0.033865 2 1 0 -3.452530 0.917849 -0.050161 3 6 0 -3.676420 2.650203 1.194663 4 1 0 -4.153261 2.106405 2.006169 5 6 0 -3.676428 4.059478 1.194671 6 1 0 -4.153273 4.603261 2.006186 7 6 0 -3.300904 4.716910 0.033878 8 1 0 -3.452556 5.791850 -0.050131 9 6 0 -2.234677 4.131079 -0.865740 10 1 0 -2.331884 4.524355 -1.888762 11 1 0 -1.256299 4.490372 -0.507677 12 6 0 -2.234667 2.578643 -0.865747 13 1 0 -2.331868 2.185375 -1.888773 14 1 0 -1.256283 2.219360 -0.507689 15 6 0 -6.774869 3.354841 -0.012443 16 6 0 -5.005552 4.048510 -1.255159 17 6 0 -5.005551 2.661204 -1.255173 18 1 0 -7.826703 3.354841 -0.328794 19 1 0 -4.653104 4.735098 -2.007690 20 1 0 -4.653090 1.974628 -2.007709 21 1 0 -6.671772 3.354831 1.079528 22 8 0 -6.122442 2.203890 -0.555314 23 8 0 -6.122449 4.505805 -0.555294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088829 0.000000 3 C 1.385884 2.144939 0.000000 4 H 2.151613 2.476325 1.087031 0.000000 5 C 2.399940 3.386675 1.409274 2.168039 0.000000 6 H 3.381004 4.278068 2.168039 2.496856 1.087031 7 C 2.724123 3.803015 2.399940 3.381003 1.385885 8 H 3.803016 4.874000 3.386675 4.278067 2.144939 9 C 2.553111 3.531739 2.918369 4.003515 2.515763 10 H 3.323295 4.200379 3.850680 4.932990 3.395802 11 H 3.272846 4.218491 3.484418 4.516095 2.990098 12 C 1.513059 2.215086 2.515763 3.485960 2.918368 13 H 2.161625 2.498599 3.395801 4.300499 3.850680 14 H 2.127207 2.593600 2.990099 3.837281 3.484417 15 C 3.731743 4.120473 3.399118 3.536413 3.399114 16 C 2.965378 3.696611 3.118249 3.890300 2.787178 17 C 2.239261 2.627397 2.787186 3.416219 3.118249 18 H 4.740226 5.014973 4.476860 4.528224 4.476856 19 H 3.676508 4.454738 3.944079 4.823996 3.415476 20 H 2.448839 2.527869 3.415475 4.047025 3.944072 21 H 3.783049 4.192684 3.079267 2.959751 3.079264 22 O 2.890136 3.006246 3.040499 3.232394 3.533927 23 O 3.824080 4.500784 3.533930 4.024414 3.040494 6 7 8 9 10 6 H 0.000000 7 C 2.151614 0.000000 8 H 2.476325 1.088830 0.000000 9 C 3.485960 1.513060 2.215085 0.000000 10 H 4.300500 2.161625 2.498602 1.100314 0.000000 11 H 3.837278 2.127207 2.593595 1.102054 1.750838 12 C 4.003514 2.553111 3.531739 1.552437 2.200411 13 H 4.932991 3.323296 4.200382 2.200411 2.338981 14 H 4.516093 3.272847 4.218489 2.177183 2.894354 15 C 3.536408 3.731731 4.120461 4.684443 4.962706 16 C 3.416211 2.239241 2.627379 2.799323 2.788616 17 C 3.890299 2.965367 3.696601 3.160685 3.319828 18 H 4.528219 4.740213 5.014960 5.671120 5.830463 19 H 4.047025 2.448832 2.527860 2.741838 2.333799 20 H 4.823990 3.676493 4.454725 3.435564 3.450110 21 H 2.959748 3.783040 4.192677 4.906571 5.386387 22 O 4.024412 3.824068 4.500773 4.350303 4.640148 23 O 3.232387 2.890122 3.006232 3.918107 4.018316 11 12 13 14 15 11 H 0.000000 12 C 2.177183 0.000000 13 H 2.894354 1.100314 0.000000 14 H 2.271012 1.102054 1.750837 0.000000 15 C 5.655909 4.684448 4.962714 5.655915 0.000000 16 C 3.848488 3.160689 3.319838 4.238103 2.270684 17 C 4.238100 2.799333 2.788628 3.848502 2.270682 18 H 6.670205 5.671126 5.830472 6.670212 1.098377 19 H 3.721318 3.435575 3.450126 4.485235 3.223043 20 H 4.485226 2.741840 2.333803 3.721324 3.223045 21 H 5.756389 4.906574 5.386391 5.756394 1.096828 22 O 5.376766 3.918113 4.018322 4.866417 1.430055 23 O 4.866407 4.350309 4.640158 5.376771 1.430055 16 17 18 19 20 16 C 0.000000 17 C 1.387306 0.000000 18 H 3.049299 3.049297 0.000000 19 H 1.077926 2.234175 3.846496 0.000000 20 H 2.234177 1.077926 3.846499 2.760470 0.000000 21 H 2.950974 2.950973 1.821328 3.938410 3.938409 22 O 2.267124 1.395129 2.068938 3.267317 2.078703 23 O 1.395131 2.267123 2.068937 2.078703 3.267320 21 22 23 21 H 0.000000 22 O 2.073436 0.000000 23 O 2.073437 2.301915 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 1.042290 -1.362063 0.294453 2 1 0 0.888293 -2.437002 0.214820 3 6 0 0.700259 -0.704645 1.465559 4 1 0 0.246929 -1.248441 2.290431 5 6 0 0.700253 0.704630 1.465565 6 1 0 0.246920 1.248415 2.290443 7 6 0 1.042273 1.362060 0.294461 8 1 0 0.888271 2.436999 0.214842 9 6 0 2.082214 0.776226 -0.635417 10 1 0 1.955656 1.169500 -1.655225 11 1 0 3.070475 1.135519 -0.305611 12 6 0 2.082223 -0.776211 -0.635422 13 1 0 1.955670 -1.169481 -1.655232 14 1 0 3.070489 -1.135493 -0.305619 15 6 0 -2.431590 -0.000006 0.347967 16 6 0 -0.698705 0.693659 -0.945069 17 6 0 -0.698705 -0.693647 -0.945080 18 1 0 -3.492078 -0.000006 0.061966 19 1 0 -0.368022 1.380245 -1.707416 20 1 0 -0.368012 -1.380225 -1.707430 21 1 0 -2.297163 -0.000015 1.436526 22 8 0 -1.795029 -1.150959 -0.213421 23 8 0 -1.795034 1.150956 -0.213405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376459 1.0404522 0.9659788 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9171159911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000001 -0.013854 0.000000 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121404 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 6.36D+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= 2.48D+01 8.53D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-01 9.69D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.78D-04 4.96D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-06 1.34D-04. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-09 2.89D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.41D-13 1.12D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.04D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 100.21 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. Calling FoFJK, ICntrl= 100127 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 -0.004617434 0.000730275 -0.006805933 2 1 0.000905404 -0.000172155 0.001927602 3 6 0.002929732 0.004706668 0.004934505 4 1 -0.000908299 -0.000056850 -0.000292895 5 6 0.002930040 -0.004706735 0.004934612 6 1 -0.000908359 0.000056867 -0.000292920 7 6 -0.004617278 -0.000729888 -0.006805808 8 1 0.000905334 0.000171974 0.001927515 9 6 0.004723972 0.002881207 0.000219025 10 1 -0.000432487 0.000035859 0.001383892 11 1 -0.001480072 -0.000607348 -0.001112393 12 6 0.004723865 -0.002881275 0.000218993 13 1 -0.000432466 -0.000035796 0.001383876 14 1 -0.001480079 0.000607338 -0.001112398 15 6 0.005965633 0.000000128 -0.006587260 16 6 -0.000436873 0.006638374 0.006957456 17 6 -0.000436403 -0.006638774 0.006957381 18 1 -0.000466801 -0.000000031 0.002491555 19 1 -0.000160867 -0.002436268 -0.004638321 20 1 -0.000161087 0.002436410 -0.004638343 21 1 -0.002965440 -0.000000003 -0.000671358 22 8 -0.001790000 0.004432608 -0.000189375 23 8 -0.001790033 -0.004432586 -0.000189409 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957456 RMS 0.003210763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003889565 RMS 0.001175206 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03560 0.00045 0.00164 0.00303 0.00418 Eigenvalues --- 0.01341 0.01370 0.01446 0.01576 0.02178 Eigenvalues --- 0.02197 0.02394 0.02737 0.03102 0.03123 Eigenvalues --- 0.03541 0.04078 0.04296 0.04573 0.04877 Eigenvalues --- 0.05101 0.05357 0.06013 0.06178 0.07317 Eigenvalues --- 0.07420 0.08336 0.08413 0.08610 0.09108 Eigenvalues --- 0.10015 0.10237 0.10529 0.11484 0.11848 Eigenvalues --- 0.11851 0.13022 0.14384 0.18316 0.19393 Eigenvalues --- 0.24818 0.25622 0.26001 0.28068 0.28474 Eigenvalues --- 0.31411 0.31829 0.32317 0.32563 0.32791 Eigenvalues --- 0.32910 0.33124 0.34375 0.35391 0.35400 Eigenvalues --- 0.35775 0.35927 0.37849 0.37891 0.40520 Eigenvalues --- 0.41912 0.43023 0.43883 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56299 -0.56298 0.17929 -0.17929 -0.14442 D82 D30 D4 R21 D33 1 0.14441 -0.12055 0.12055 0.11729 -0.11570 RFO step: Lambda0=6.132521367D-04 Lambda=-2.46731303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03895848 RMS(Int)= 0.00052519 Iteration 2 RMS(Cart)= 0.00058947 RMS(Int)= 0.00010267 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R2 2.61894 0.00389 0.00000 -0.00465 -0.00472 2.61422 R3 2.85927 0.00122 0.00000 0.00329 0.00328 2.86255 R4 4.23159 0.00085 0.00000 0.12051 0.12055 4.35214 R5 2.05419 0.00021 0.00000 0.00087 0.00087 2.05506 R6 2.66314 -0.00349 0.00000 0.00406 0.00392 2.66707 R7 2.05419 0.00021 0.00000 0.00087 0.00087 2.05506 R8 2.61894 0.00389 0.00000 -0.00465 -0.00472 2.61422 R9 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00329 0.00328 2.86255 R11 4.23155 0.00085 0.00000 0.12053 0.12058 4.35213 R12 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00627 -0.00627 2.07631 R14 2.93368 0.00109 0.00000 0.01032 0.01030 2.94398 R15 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R16 2.08258 -0.00187 0.00000 -0.00627 -0.00627 2.07631 R17 2.07563 -0.00027 0.00000 0.00277 0.00277 2.07840 R18 2.07270 -0.00095 0.00000 0.00049 0.00049 2.07319 R19 2.70241 -0.00359 0.00000 -0.01199 -0.01195 2.69046 R20 2.70241 -0.00359 0.00000 -0.01199 -0.01195 2.69046 R21 2.62163 0.00190 0.00000 -0.00991 -0.00981 2.61182 R22 2.03699 0.00163 0.00000 0.00470 0.00470 2.04169 R23 2.63641 -0.00146 0.00000 -0.01082 -0.01084 2.62558 R24 2.03699 0.00163 0.00000 0.00470 0.00470 2.04169 R25 2.63641 -0.00146 0.00000 -0.01081 -0.01083 2.62558 A1 2.08888 -0.00032 0.00000 -0.00937 -0.00950 2.07937 A2 2.02030 -0.00020 0.00000 0.00382 0.00386 2.02416 A3 1.71554 0.00007 0.00000 0.01393 0.01404 1.72958 A4 2.10050 -0.00011 0.00000 0.00244 0.00251 2.10301 A5 1.70548 0.00112 0.00000 0.00445 0.00447 1.70995 A6 1.64948 0.00032 0.00000 -0.01045 -0.01055 1.63893 A7 2.10232 -0.00008 0.00000 -0.00534 -0.00546 2.09686 A8 2.06505 -0.00011 0.00000 0.00343 0.00337 2.06841 A9 2.09469 0.00005 0.00000 -0.00329 -0.00343 2.09125 A10 2.09469 0.00005 0.00000 -0.00329 -0.00343 2.09125 A11 2.06505 -0.00011 0.00000 0.00343 0.00337 2.06841 A12 2.10232 -0.00008 0.00000 -0.00534 -0.00546 2.09686 A13 2.08887 -0.00032 0.00000 -0.00937 -0.00950 2.07937 A14 2.10049 -0.00011 0.00000 0.00244 0.00251 2.10301 A15 1.70549 0.00112 0.00000 0.00444 0.00447 1.70996 A16 2.02030 -0.00020 0.00000 0.00382 0.00386 2.02416 A17 1.71554 0.00007 0.00000 0.01393 0.01404 1.72958 A18 1.64948 0.00032 0.00000 -0.01046 -0.01055 1.63893 A19 1.93068 -0.00058 0.00000 -0.00578 -0.00574 1.92493 A20 1.88199 0.00060 0.00000 0.00274 0.00277 1.88475 A21 1.96838 -0.00044 0.00000 0.00049 0.00040 1.96878 A22 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A23 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A24 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A25 1.96838 -0.00044 0.00000 0.00049 0.00040 1.96878 A26 1.93067 -0.00058 0.00000 -0.00577 -0.00574 1.92493 A27 1.88199 0.00060 0.00000 0.00274 0.00277 1.88475 A28 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A29 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A30 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A31 1.95709 -0.00267 0.00000 -0.03395 -0.03394 1.92314 A32 1.90451 0.00032 0.00000 0.00954 0.00947 1.91398 A33 1.90451 0.00032 0.00000 0.00954 0.00947 1.91398 A34 1.91245 0.00062 0.00000 0.00460 0.00465 1.91710 A35 1.91245 0.00062 0.00000 0.00460 0.00465 1.91710 A36 1.87079 0.00096 0.00000 0.00756 0.00722 1.87801 A37 1.87392 -0.00034 0.00000 -0.00577 -0.00568 1.86823 A38 1.53364 0.00095 0.00000 0.00882 0.00839 1.54203 A39 1.79551 0.00236 0.00000 0.01680 0.01677 1.81227 A40 2.26133 -0.00151 0.00000 -0.03765 -0.03763 2.22370 A41 1.90475 -0.00104 0.00000 0.00197 0.00185 1.90660 A42 1.98580 0.00117 0.00000 0.02691 0.02680 2.01261 A43 1.87391 -0.00034 0.00000 -0.00577 -0.00568 1.86823 A44 1.53363 0.00095 0.00000 0.00883 0.00840 1.54203 A45 1.79550 0.00236 0.00000 0.01680 0.01677 1.81227 A46 2.26133 -0.00151 0.00000 -0.03766 -0.03763 2.22370 A47 1.90476 -0.00104 0.00000 0.00197 0.00185 1.90660 A48 1.98580 0.00117 0.00000 0.02691 0.02680 2.01261 A49 1.86696 0.00056 0.00000 -0.00193 -0.00233 1.86463 A50 1.86696 0.00056 0.00000 -0.00193 -0.00233 1.86463 D1 -0.03850 -0.00112 0.00000 -0.04627 -0.04622 -0.08472 D2 -2.96074 -0.00040 0.00000 -0.01930 -0.01920 -2.97994 D3 -2.76068 0.00062 0.00000 -0.03869 -0.03871 -2.79939 D4 0.60027 0.00134 0.00000 -0.01171 -0.01169 0.58857 D5 1.77960 -0.00043 0.00000 -0.02965 -0.02959 1.75001 D6 -1.14264 0.00029 0.00000 -0.00267 -0.00257 -1.14521 D7 2.97563 0.00053 0.00000 0.02234 0.02233 2.99796 D8 0.79564 0.00059 0.00000 0.02411 0.02413 0.81978 D9 -1.20563 0.00072 0.00000 0.02527 0.02528 -1.18035 D10 -0.56965 -0.00117 0.00000 0.01201 0.01198 -0.55766 D11 -2.74963 -0.00111 0.00000 0.01378 0.01378 -2.73585 D12 1.53228 -0.00098 0.00000 0.01493 0.01493 1.54721 D13 1.20481 0.00033 0.00000 0.01131 0.01125 1.21606 D14 -0.97517 0.00039 0.00000 0.01308 0.01305 -0.96212 D15 -2.97645 0.00052 0.00000 0.01424 0.01419 -2.96225 D16 3.11889 -0.00031 0.00000 -0.00890 -0.00886 3.11004 D17 -0.87772 -0.00164 0.00000 -0.04715 -0.04715 -0.92487 D18 1.11048 -0.00007 0.00000 -0.01641 -0.01624 1.09424 D19 0.99565 -0.00027 0.00000 -0.00375 -0.00371 0.99194 D20 -3.00096 -0.00161 0.00000 -0.04200 -0.04200 -3.04296 D21 -1.01277 -0.00004 0.00000 -0.01126 -0.01108 -1.02385 D22 -1.12452 -0.00043 0.00000 -0.00486 -0.00486 -1.12939 D23 1.16205 -0.00176 0.00000 -0.04311 -0.04316 1.11889 D24 -3.13294 -0.00020 0.00000 -0.01237 -0.01224 3.13800 D25 2.92323 -0.00073 0.00000 -0.02713 -0.02720 2.89603 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.92322 0.00073 0.00000 0.02712 0.02719 -2.89603 D29 2.96074 0.00040 0.00000 0.01929 0.01919 2.97994 D30 -0.60027 -0.00134 0.00000 0.01172 0.01170 -0.58858 D31 1.14264 -0.00029 0.00000 0.00267 0.00257 1.14521 D32 0.03851 0.00112 0.00000 0.04627 0.04621 0.08472 D33 2.76068 -0.00062 0.00000 0.03869 0.03872 2.79939 D34 -1.77960 0.00043 0.00000 0.02965 0.02958 -1.75001 D35 2.74963 0.00111 0.00000 -0.01378 -0.01378 2.73585 D36 -1.53228 0.00098 0.00000 -0.01494 -0.01493 -1.54721 D37 0.56965 0.00117 0.00000 -0.01201 -0.01198 0.55766 D38 -0.79565 -0.00059 0.00000 -0.02410 -0.02413 -0.81978 D39 1.20562 -0.00072 0.00000 -0.02526 -0.02527 1.18035 D40 -2.97564 -0.00053 0.00000 -0.02233 -0.02233 -2.99796 D41 0.97516 -0.00039 0.00000 -0.01308 -0.01304 0.96212 D42 2.97644 -0.00052 0.00000 -0.01423 -0.01419 2.96225 D43 -1.20482 -0.00033 0.00000 -0.01131 -0.01124 -1.21606 D44 -0.99565 0.00027 0.00000 0.00375 0.00371 -0.99195 D45 3.00096 0.00161 0.00000 0.04200 0.04200 3.04296 D46 1.01277 0.00004 0.00000 0.01126 0.01108 1.02385 D47 -3.11890 0.00031 0.00000 0.00890 0.00886 -3.11004 D48 0.87772 0.00164 0.00000 0.04715 0.04715 0.92487 D49 -1.11048 0.00007 0.00000 0.01641 0.01623 -1.09424 D50 1.12452 0.00043 0.00000 0.00486 0.00486 1.12939 D51 -1.16205 0.00176 0.00000 0.04310 0.04316 -1.11889 D52 3.13294 0.00020 0.00000 0.01237 0.01224 -3.13800 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.17691 -0.00068 0.00000 -0.00589 -0.00592 2.17100 D55 -2.08991 -0.00050 0.00000 -0.00418 -0.00418 -2.09409 D56 -2.17691 0.00068 0.00000 0.00589 0.00592 -2.17100 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01636 0.00017 0.00000 0.00172 0.00173 2.01809 D59 2.08991 0.00050 0.00000 0.00418 0.00419 2.09410 D60 -2.01636 -0.00017 0.00000 -0.00172 -0.00173 -2.01809 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.19281 0.00124 0.00000 -0.02719 -0.02715 2.16567 D63 -1.94141 -0.00147 0.00000 -0.06020 -0.06018 -2.00158 D64 0.13258 0.00015 0.00000 -0.04782 -0.04778 0.08480 D65 -2.19281 -0.00124 0.00000 0.02719 0.02715 -2.16567 D66 1.94140 0.00147 0.00000 0.06020 0.06018 2.00158 D67 -0.13258 -0.00015 0.00000 0.04782 0.04778 -0.08480 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.78022 -0.00026 0.00000 0.01164 0.01159 -1.76864 D70 1.93438 0.00208 0.00000 0.01753 0.01747 1.95185 D71 1.78024 0.00026 0.00000 -0.01166 -0.01160 1.76864 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 -2.56856 0.00234 0.00000 0.00587 0.00587 -2.56269 D74 -1.93439 -0.00208 0.00000 -0.01753 -0.01747 -1.95185 D75 2.56858 -0.00234 0.00000 -0.00588 -0.00588 2.56269 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.90289 -0.00032 0.00000 -0.03258 -0.03258 -1.93547 D78 0.08314 0.00001 0.00000 -0.03025 -0.03013 0.05301 D79 2.75040 -0.00275 0.00000 -0.05698 -0.05730 2.69310 D80 1.90289 0.00032 0.00000 0.03258 0.03258 1.93547 D81 -0.08313 -0.00001 0.00000 0.03025 0.03013 -0.05301 D82 -2.75041 0.00275 0.00000 0.05699 0.05731 -2.69310 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.235160 0.001800 NO RMS Displacement 0.038903 0.001200 NO Predicted change in Energy=-1.015074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.265145 1.988839 0.059598 2 1 0 -3.406257 0.910993 -0.002331 3 6 0 -3.621370 2.649166 1.221850 4 1 0 -4.108852 2.108374 2.029651 5 6 0 -3.621376 4.060517 1.221859 6 1 0 -4.108862 4.601295 2.029668 7 6 0 -3.265158 4.720863 0.059615 8 1 0 -3.406279 5.798709 -0.002299 9 6 0 -2.222517 4.133806 -0.869294 10 1 0 -2.352935 4.528177 -1.886002 11 1 0 -1.236675 4.492699 -0.542897 12 6 0 -2.222510 2.575917 -0.869303 13 1 0 -2.352923 2.181557 -1.886016 14 1 0 -1.236664 2.217030 -0.542910 15 6 0 -6.826968 3.354839 -0.054444 16 6 0 -5.037316 4.045914 -1.247263 17 6 0 -5.037311 2.663797 -1.247275 18 1 0 -7.869478 3.354839 -0.404915 19 1 0 -4.673660 4.702265 -2.024603 20 1 0 -4.673649 2.007460 -2.024623 21 1 0 -6.796213 3.354830 1.042210 22 8 0 -6.152671 2.205937 -0.556798 23 8 0 -6.152679 4.503755 -0.556779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088806 0.000000 3 C 1.383387 2.136852 0.000000 4 H 2.146449 2.460958 1.087491 0.000000 5 C 2.402000 3.385915 1.411351 2.168184 0.000000 6 H 3.379047 4.270948 2.168184 2.492920 1.087491 7 C 2.732025 3.812985 2.402000 3.379047 1.383387 8 H 3.812986 4.887716 3.385915 4.270948 2.136852 9 C 2.559452 3.541100 2.921271 4.008056 2.516962 10 H 3.326518 4.212093 3.846862 4.926564 3.389166 11 H 3.278263 4.222312 3.492809 4.533477 2.997990 12 C 1.514796 2.219205 2.516962 3.490103 2.921271 13 H 2.157476 2.504420 3.389166 4.291980 3.846863 14 H 2.128338 2.589420 2.997990 3.857375 3.492808 15 C 3.816484 4.204327 3.521755 3.644898 3.521754 16 C 3.013310 3.746723 3.170540 3.918453 2.846342 17 C 2.303055 2.698619 2.846345 3.450910 3.170540 18 H 4.825102 5.104389 4.603342 4.650063 4.603340 19 H 3.700066 4.479915 3.982710 4.846055 3.472557 20 H 2.515593 2.626440 3.472558 4.094669 3.982709 21 H 3.911509 4.307576 3.257278 3.122596 3.257278 22 O 2.960555 3.086600 3.125304 3.297944 3.607014 23 O 3.878476 4.556115 3.607013 4.074886 3.125301 6 7 8 9 10 6 H 0.000000 7 C 2.146449 0.000000 8 H 2.460957 1.088806 0.000000 9 C 3.490103 1.514796 2.219205 0.000000 10 H 4.291980 2.157476 2.504420 1.098286 0.000000 11 H 3.857375 2.128338 2.589418 1.098738 1.746776 12 C 4.008056 2.559452 3.541100 1.557889 2.204996 13 H 4.926564 3.326519 4.212094 2.204996 2.346620 14 H 4.533475 3.278263 4.222311 2.180015 2.896784 15 C 3.644897 3.816481 4.204323 4.740436 4.974766 16 C 3.450906 2.303048 2.698612 2.841421 2.801154 17 C 3.918453 3.013306 3.746719 3.197947 3.330130 18 H 4.650062 4.825098 5.104385 5.719318 5.831174 19 H 4.094667 2.515589 2.626434 2.768751 2.331369 20 H 4.846054 3.700061 4.479910 3.444442 3.429132 21 H 3.122596 3.911508 4.307574 5.017902 5.449210 22 O 4.074887 3.878473 4.556112 4.388672 4.647320 23 O 3.297940 2.960550 3.086595 3.959886 4.025604 11 12 13 14 15 11 H 0.000000 12 C 2.180015 0.000000 13 H 2.896784 1.098286 0.000000 14 H 2.275670 1.098738 1.746776 0.000000 15 C 5.725792 4.740438 4.974769 5.725794 0.000000 16 C 3.891095 3.197949 3.330134 4.276200 2.259039 17 C 4.276198 2.841425 2.801158 3.891099 2.259039 18 H 6.731110 5.719320 5.831177 6.731112 1.099843 19 H 3.748631 3.444446 3.429139 4.492744 3.214625 20 H 4.492741 2.768752 2.331371 3.748634 3.214626 21 H 5.892010 5.017903 5.449212 5.892010 1.097085 22 O 5.421854 3.959888 4.025606 4.916040 1.423732 23 O 4.916036 4.388674 4.647324 5.421855 1.423732 16 17 18 19 20 16 C 0.000000 17 C 1.382117 0.000000 18 H 3.034514 3.034514 0.000000 19 H 1.080416 2.211749 3.827819 0.000000 20 H 2.211749 1.080416 3.827820 2.694805 0.000000 21 H 2.968671 2.968671 1.801684 3.965621 3.965621 22 O 2.259707 1.389396 2.071345 3.251704 2.093182 23 O 1.389397 2.259707 2.071345 2.093182 3.251705 21 22 23 21 H 0.000000 22 O 2.071456 0.000000 23 O 2.071456 2.297818 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 1.084022 -1.366013 0.294661 2 1 0 0.940123 -2.443858 0.239515 3 6 0 0.783437 -0.705677 1.472525 4 1 0 0.334894 -1.246463 2.302584 5 6 0 0.783435 0.705674 1.472526 6 1 0 0.334892 1.246458 2.302586 7 6 0 1.084017 1.366012 0.294662 8 1 0 0.940116 2.443857 0.239518 9 6 0 2.081332 0.778946 -0.682745 10 1 0 1.902744 1.173312 -1.692108 11 1 0 3.081573 1.137839 -0.403571 12 6 0 2.081335 -0.778943 -0.682745 13 1 0 1.902749 -1.173308 -1.692109 14 1 0 3.081578 -1.137831 -0.403570 15 6 0 -2.479193 -0.000002 0.350013 16 6 0 -0.748249 0.691060 -0.926515 17 6 0 -0.748249 -0.691057 -0.926518 18 1 0 -3.537180 -0.000002 0.049484 19 1 0 -0.421945 1.347405 -1.720262 20 1 0 -0.421942 -1.347400 -1.720267 21 1 0 -2.396355 -0.000005 1.443967 22 8 0 -1.829535 -1.148910 -0.183811 23 8 0 -1.829536 1.148909 -0.183806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9265230 1.0075589 0.9399628 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 649.5774478932 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000002 -0.010012 0.000001 Ang= 1.15 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) = -500.490176283 A.U. after 13 cycles NFock= 13 Conv=0.16D-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= 1.31D+02 6.67D+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= 2.70D+01 9.09D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-01 9.80D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.42D-04 5.12D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-06 1.30D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.33D-10 3.13D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.56D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.05D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.01 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. Calling FoFJK, ICntrl= 100127 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 -0.000343586 0.000000095 -0.000603257 2 1 0.000169232 -0.000037374 0.000251936 3 6 0.000392798 0.000272032 0.000404029 4 1 -0.000088250 0.000017705 -0.000030581 5 6 0.000392787 -0.000272057 0.000404082 6 1 -0.000088250 -0.000017707 -0.000030587 7 6 -0.000343506 -0.000000014 -0.000603253 8 1 0.000169230 0.000037367 0.000251932 9 6 0.000299917 0.000091087 0.000121084 10 1 -0.000077124 -0.000030074 0.000013169 11 1 0.000020178 0.000033771 -0.000063996 12 6 0.000299894 -0.000091092 0.000121081 13 1 -0.000077126 0.000030089 0.000013165 14 1 0.000020179 -0.000033782 -0.000063994 15 6 -0.000305893 0.000000004 -0.000213516 16 6 0.000221115 0.000772536 0.000334301 17 6 0.000221182 -0.000772584 0.000334312 18 1 -0.000034969 0.000000002 -0.000090357 19 1 -0.000092286 -0.000281862 -0.000392941 20 1 -0.000092322 0.000281868 -0.000392950 21 1 -0.000230843 -0.000000001 -0.000104173 22 8 -0.000216158 -0.000005005 0.000170265 23 8 -0.000216198 0.000004995 0.000170250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772584 RMS 0.000257276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000478106 RMS 0.000145078 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03093 0.00050 0.00054 0.00341 0.00448 Eigenvalues --- 0.01315 0.01343 0.01421 0.01615 0.01965 Eigenvalues --- 0.02128 0.02356 0.02511 0.02875 0.02960 Eigenvalues --- 0.03505 0.04064 0.04190 0.04437 0.04622 Eigenvalues --- 0.04929 0.05149 0.05391 0.05412 0.07144 Eigenvalues --- 0.07383 0.08080 0.08391 0.08529 0.09070 Eigenvalues --- 0.09935 0.10422 0.10471 0.11691 0.11803 Eigenvalues --- 0.11869 0.13059 0.14287 0.18119 0.19205 Eigenvalues --- 0.24410 0.25553 0.26664 0.27969 0.28894 Eigenvalues --- 0.31940 0.31971 0.32373 0.33124 0.33220 Eigenvalues --- 0.33496 0.33738 0.34453 0.35420 0.35426 Eigenvalues --- 0.35693 0.35878 0.37400 0.37409 0.41392 Eigenvalues --- 0.42422 0.43603 0.44136 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.57243 -0.57243 0.17127 -0.17127 -0.14505 D82 D30 D4 D37 D10 1 0.14505 -0.11937 0.11937 0.11361 -0.11361 RFO step: Lambda0=1.653623654D-06 Lambda=-2.76322352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05126544 RMS(Int)= 0.00306031 Iteration 2 RMS(Cart)= 0.00367702 RMS(Int)= 0.00091236 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00091236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00000 0.00022 0.00022 2.05776 R2 2.61422 0.00029 0.00000 -0.00051 -0.00065 2.61357 R3 2.86255 0.00009 0.00000 -0.00008 0.00013 2.86268 R4 4.35214 0.00034 0.00000 0.00306 0.00299 4.35513 R5 2.05506 0.00001 0.00000 -0.00031 -0.00031 2.05475 R6 2.66707 -0.00017 0.00000 0.00034 0.00004 2.66711 R7 2.05506 0.00001 0.00000 -0.00031 -0.00031 2.05475 R8 2.61422 0.00029 0.00000 -0.00051 -0.00065 2.61357 R9 2.05755 0.00000 0.00000 0.00022 0.00022 2.05776 R10 2.86255 0.00009 0.00000 -0.00008 0.00013 2.86268 R11 4.35213 0.00034 0.00000 0.00307 0.00300 4.35513 R12 2.07546 -0.00001 0.00000 0.00015 0.00015 2.07561 R13 2.07631 0.00001 0.00000 0.00004 0.00004 2.07635 R14 2.94398 0.00001 0.00000 -0.00018 0.00035 2.94433 R15 2.07546 -0.00001 0.00000 0.00015 0.00015 2.07561 R16 2.07631 0.00001 0.00000 0.00004 0.00004 2.07635 R17 2.07840 0.00006 0.00000 0.00571 0.00571 2.08411 R18 2.07319 -0.00011 0.00000 -0.00229 -0.00229 2.07090 R19 2.69046 0.00009 0.00000 -0.00123 -0.00139 2.68907 R20 2.69046 0.00009 0.00000 -0.00123 -0.00139 2.68907 R21 2.61182 0.00048 0.00000 -0.00030 -0.00032 2.61150 R22 2.04169 0.00008 0.00000 0.00107 0.00107 2.04276 R23 2.62558 0.00038 0.00000 -0.00043 -0.00036 2.62522 R24 2.04169 0.00008 0.00000 0.00107 0.00107 2.04276 R25 2.62558 0.00038 0.00000 -0.00043 -0.00036 2.62522 A1 2.07937 -0.00002 0.00000 -0.00224 -0.00243 2.07695 A2 2.02416 0.00000 0.00000 -0.00041 -0.00016 2.02400 A3 1.72958 0.00001 0.00000 0.00547 0.00552 1.73510 A4 2.10301 -0.00006 0.00000 0.00219 0.00213 2.10514 A5 1.70995 0.00020 0.00000 -0.00712 -0.00690 1.70306 A6 1.63893 -0.00002 0.00000 0.00321 0.00291 1.64184 A7 2.09686 0.00001 0.00000 -0.00004 -0.00010 2.09676 A8 2.06841 -0.00001 0.00000 0.00019 0.00033 2.06874 A9 2.09125 -0.00001 0.00000 -0.00033 -0.00042 2.09083 A10 2.09125 -0.00001 0.00000 -0.00033 -0.00042 2.09083 A11 2.06841 -0.00001 0.00000 0.00019 0.00033 2.06874 A12 2.09686 0.00001 0.00000 -0.00004 -0.00010 2.09676 A13 2.07937 -0.00002 0.00000 -0.00224 -0.00242 2.07695 A14 2.10301 -0.00006 0.00000 0.00219 0.00213 2.10514 A15 1.70996 0.00020 0.00000 -0.00712 -0.00690 1.70306 A16 2.02416 0.00000 0.00000 -0.00041 -0.00016 2.02400 A17 1.72958 0.00001 0.00000 0.00548 0.00552 1.73510 A18 1.63893 -0.00002 0.00000 0.00321 0.00291 1.64184 A19 1.92493 -0.00005 0.00000 -0.00164 -0.00161 1.92332 A20 1.88475 0.00004 0.00000 0.00137 0.00140 1.88615 A21 1.96878 0.00000 0.00000 0.00018 0.00009 1.96887 A22 1.83823 0.00000 0.00000 -0.00016 -0.00017 1.83806 A23 1.93807 0.00001 0.00000 -0.00115 -0.00107 1.93700 A24 1.90354 -0.00001 0.00000 0.00150 0.00147 1.90501 A25 1.96878 0.00000 0.00000 0.00018 0.00009 1.96887 A26 1.92493 -0.00005 0.00000 -0.00164 -0.00161 1.92332 A27 1.88475 0.00004 0.00000 0.00137 0.00140 1.88615 A28 1.93807 0.00001 0.00000 -0.00115 -0.00107 1.93700 A29 1.90354 -0.00001 0.00000 0.00150 0.00147 1.90501 A30 1.83823 0.00000 0.00000 -0.00016 -0.00017 1.83806 A31 1.92314 -0.00008 0.00000 -0.00210 -0.00218 1.92097 A32 1.91398 0.00001 0.00000 0.00249 0.00363 1.91761 A33 1.91398 0.00001 0.00000 0.00249 0.00363 1.91761 A34 1.91710 0.00006 0.00000 -0.00350 -0.00219 1.91491 A35 1.91710 0.00006 0.00000 -0.00350 -0.00219 1.91491 A36 1.87801 -0.00006 0.00000 0.00429 -0.00066 1.87735 A37 1.86823 -0.00007 0.00000 -0.00009 -0.00006 1.86817 A38 1.54203 0.00001 0.00000 0.00415 0.00395 1.54598 A39 1.81227 0.00045 0.00000 -0.01384 -0.01288 1.79939 A40 2.22370 -0.00010 0.00000 -0.00483 -0.00438 2.21932 A41 1.90660 -0.00014 0.00000 0.00109 -0.00055 1.90605 A42 2.01261 0.00005 0.00000 0.00861 0.00950 2.02210 A43 1.86823 -0.00007 0.00000 -0.00009 -0.00006 1.86817 A44 1.54203 0.00001 0.00000 0.00415 0.00396 1.54598 A45 1.81227 0.00045 0.00000 -0.01384 -0.01288 1.79939 A46 2.22370 -0.00010 0.00000 -0.00483 -0.00438 2.21932 A47 1.90660 -0.00014 0.00000 0.00109 -0.00055 1.90605 A48 2.01261 0.00005 0.00000 0.00860 0.00950 2.02210 A49 1.86463 0.00018 0.00000 0.00624 -0.00006 1.86457 A50 1.86463 0.00018 0.00000 0.00624 -0.00006 1.86457 D1 -0.08472 -0.00015 0.00000 -0.00703 -0.00702 -0.09173 D2 -2.97994 -0.00008 0.00000 -0.00617 -0.00606 -2.98599 D3 -2.79939 0.00006 0.00000 -0.00569 -0.00576 -2.80516 D4 0.58857 0.00012 0.00000 -0.00483 -0.00481 0.58377 D5 1.75001 -0.00002 0.00000 -0.00560 -0.00543 1.74458 D6 -1.14521 0.00004 0.00000 -0.00474 -0.00448 -1.14968 D7 2.99796 0.00009 0.00000 0.00628 0.00635 3.00431 D8 0.81978 0.00010 0.00000 0.00892 0.00893 0.82871 D9 -1.18035 0.00010 0.00000 0.00921 0.00921 -1.17114 D10 -0.55766 -0.00012 0.00000 0.00453 0.00458 -0.55308 D11 -2.73585 -0.00010 0.00000 0.00716 0.00716 -2.72868 D12 1.54721 -0.00010 0.00000 0.00745 0.00744 1.55465 D13 1.21606 0.00009 0.00000 -0.00146 -0.00133 1.21472 D14 -0.96212 0.00011 0.00000 0.00118 0.00125 -0.96088 D15 -2.96225 0.00011 0.00000 0.00147 0.00152 -2.96073 D16 3.11004 -0.00002 0.00000 0.00023 -0.00020 3.10984 D17 -0.92487 -0.00014 0.00000 -0.00341 -0.00342 -0.92829 D18 1.09424 -0.00004 0.00000 0.00536 0.00627 1.10051 D19 0.99194 -0.00006 0.00000 0.00309 0.00279 0.99474 D20 -3.04296 -0.00018 0.00000 -0.00055 -0.00042 -3.04338 D21 -1.02385 -0.00008 0.00000 0.00822 0.00926 -1.01459 D22 -1.12939 -0.00002 0.00000 0.00137 0.00117 -1.12822 D23 1.11889 -0.00014 0.00000 -0.00227 -0.00205 1.11684 D24 3.13800 -0.00004 0.00000 0.00650 0.00764 -3.13754 D25 2.89603 -0.00006 0.00000 -0.00082 -0.00091 2.89512 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89603 0.00006 0.00000 0.00082 0.00091 -2.89512 D29 2.97994 0.00008 0.00000 0.00617 0.00606 2.98599 D30 -0.58858 -0.00012 0.00000 0.00483 0.00481 -0.58377 D31 1.14521 -0.00004 0.00000 0.00474 0.00448 1.14968 D32 0.08472 0.00015 0.00000 0.00703 0.00701 0.09173 D33 2.79939 -0.00006 0.00000 0.00569 0.00577 2.80516 D34 -1.75001 0.00002 0.00000 0.00560 0.00543 -1.74458 D35 2.73585 0.00010 0.00000 -0.00716 -0.00716 2.72868 D36 -1.54721 0.00010 0.00000 -0.00745 -0.00744 -1.55465 D37 0.55766 0.00012 0.00000 -0.00453 -0.00458 0.55308 D38 -0.81978 -0.00010 0.00000 -0.00892 -0.00893 -0.82871 D39 1.18035 -0.00010 0.00000 -0.00921 -0.00921 1.17114 D40 -2.99796 -0.00009 0.00000 -0.00628 -0.00635 -3.00431 D41 0.96212 -0.00011 0.00000 -0.00118 -0.00124 0.96088 D42 2.96225 -0.00011 0.00000 -0.00147 -0.00152 2.96073 D43 -1.21606 -0.00009 0.00000 0.00146 0.00134 -1.21472 D44 -0.99195 0.00006 0.00000 -0.00309 -0.00279 -0.99474 D45 3.04296 0.00018 0.00000 0.00055 0.00042 3.04338 D46 1.02385 0.00008 0.00000 -0.00822 -0.00926 1.01459 D47 -3.11004 0.00002 0.00000 -0.00023 0.00020 -3.10984 D48 0.92487 0.00014 0.00000 0.00341 0.00342 0.92829 D49 -1.09424 0.00004 0.00000 -0.00536 -0.00627 -1.10051 D50 1.12939 0.00002 0.00000 -0.00136 -0.00117 1.12822 D51 -1.11889 0.00014 0.00000 0.00227 0.00205 -1.11684 D52 -3.13800 0.00004 0.00000 -0.00650 -0.00764 3.13754 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.17100 -0.00005 0.00000 -0.00292 -0.00289 2.16811 D55 -2.09409 -0.00005 0.00000 -0.00288 -0.00284 -2.09693 D56 -2.17100 0.00005 0.00000 0.00292 0.00289 -2.16811 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01809 0.00000 0.00000 0.00004 0.00005 2.01815 D59 2.09410 0.00005 0.00000 0.00287 0.00284 2.09693 D60 -2.01809 0.00000 0.00000 -0.00004 -0.00005 -2.01815 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.16567 -0.00013 0.00000 -0.17963 -0.18031 1.98536 D63 -2.00158 -0.00018 0.00000 -0.18287 -0.18209 -2.18367 D64 0.08480 -0.00012 0.00000 -0.18654 -0.18635 -0.10155 D65 -2.16567 0.00013 0.00000 0.17963 0.18031 -1.98536 D66 2.00158 0.00018 0.00000 0.18287 0.18209 2.18367 D67 -0.08480 0.00012 0.00000 0.18654 0.18635 0.10155 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.76864 0.00009 0.00000 -0.00324 -0.00321 -1.77185 D70 1.95185 0.00043 0.00000 -0.01557 -0.01519 1.93666 D71 1.76864 -0.00009 0.00000 0.00324 0.00321 1.77185 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.56269 0.00034 0.00000 -0.01233 -0.01198 -2.57467 D74 -1.95185 -0.00043 0.00000 0.01557 0.01519 -1.93666 D75 2.56269 -0.00034 0.00000 0.01233 0.01198 2.57467 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.93547 -0.00016 0.00000 -0.11013 -0.10992 -2.04539 D78 0.05301 -0.00008 0.00000 -0.11657 -0.11648 -0.06347 D79 2.69310 -0.00042 0.00000 -0.11048 -0.11065 2.58245 D80 1.93547 0.00016 0.00000 0.11013 0.10992 2.04539 D81 -0.05301 0.00008 0.00000 0.11657 0.11648 0.06347 D82 -2.69310 0.00042 0.00000 0.11048 0.11066 -2.58245 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.399425 0.001800 NO RMS Displacement 0.051020 0.001200 NO Predicted change in Energy=-1.759500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.242917 1.988592 0.063497 2 1 0 -3.380481 0.909817 0.008112 3 6 0 -3.584845 2.649156 1.229492 4 1 0 -4.063255 2.108847 2.042798 5 6 0 -3.584851 4.060529 1.229502 6 1 0 -4.063265 4.600822 2.042815 7 6 0 -3.242928 4.721111 0.063516 8 1 0 -3.380501 5.799886 0.008146 9 6 0 -2.216467 4.133899 -0.883254 10 1 0 -2.367415 4.527199 -1.897622 11 1 0 -1.224754 4.494327 -0.576882 12 6 0 -2.216461 2.575826 -0.883265 13 1 0 -2.367405 2.182538 -1.897638 14 1 0 -1.224745 2.215401 -0.576897 15 6 0 -6.875871 3.354839 -0.083768 16 6 0 -5.042946 4.045827 -1.207417 17 6 0 -5.042941 2.663881 -1.207427 18 1 0 -7.858828 3.354839 -0.583876 19 1 0 -4.696592 4.698755 -1.996242 20 1 0 -4.696582 2.010966 -1.996261 21 1 0 -7.007580 3.354831 1.004160 22 8 0 -6.132912 2.206805 -0.477402 23 8 0 -6.132921 4.502884 -0.477386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088921 0.000000 3 C 1.383041 2.135143 0.000000 4 H 2.145937 2.458414 1.087325 0.000000 5 C 2.401959 3.385343 1.411373 2.167805 0.000000 6 H 3.378522 4.269629 2.167805 2.491975 1.087325 7 C 2.732519 3.814178 2.401959 3.378522 1.383041 8 H 3.814178 4.890069 3.385343 4.269629 2.135143 9 C 2.559741 3.541774 2.922433 4.009144 2.518252 10 H 3.325209 4.212313 3.845520 4.924551 3.388043 11 H 3.280514 4.223516 3.498238 4.539859 3.003541 12 C 1.514864 2.219253 2.518252 3.491498 2.922433 13 H 2.156429 2.505599 3.388043 4.290498 3.845520 14 H 2.129452 2.587274 3.003541 3.864103 3.498238 15 C 3.884156 4.266652 3.612962 3.739731 3.612962 16 C 3.014555 3.751781 3.164692 3.908399 2.839865 17 C 2.304636 2.705189 2.839865 3.439739 3.164692 18 H 4.857196 5.136552 4.696086 4.781034 4.696086 19 H 3.701443 4.483931 3.980226 4.839688 3.471128 20 H 2.521159 2.638591 3.471128 4.089582 3.980226 21 H 4.113896 4.486206 3.501980 3.361591 3.501980 22 O 2.948264 3.081198 3.098679 3.262589 3.583634 23 O 3.868636 4.552117 3.583634 4.045523 3.098679 6 7 8 9 10 6 H 0.000000 7 C 2.145937 0.000000 8 H 2.458414 1.088921 0.000000 9 C 3.491498 1.514864 2.219253 0.000000 10 H 4.290498 2.156429 2.505599 1.098368 0.000000 11 H 3.864103 2.129452 2.587274 1.098757 1.746742 12 C 4.009144 2.559741 3.541774 1.558072 2.204442 13 H 4.924551 3.325209 4.212313 2.204442 2.344661 14 H 4.539859 3.280514 4.223516 2.181284 2.897312 15 C 3.739730 3.884156 4.266652 4.791258 4.999067 16 C 3.439739 2.304636 2.705188 2.846370 2.804741 17 C 3.908399 3.014554 3.751780 3.202342 3.332681 18 H 4.781034 4.857196 5.136552 5.703753 5.766799 19 H 4.089582 2.521159 2.638590 2.776477 2.337568 20 H 4.839688 3.701442 4.483930 3.449144 3.430186 21 H 3.361591 4.113895 4.486206 5.208074 5.596956 22 O 4.045523 3.868635 4.552116 4.383714 4.645452 23 O 3.262589 2.948264 3.081197 3.954679 4.024512 11 12 13 14 15 11 H 0.000000 12 C 2.181284 0.000000 13 H 2.897312 1.098368 0.000000 14 H 2.278926 1.098757 1.746742 0.000000 15 C 5.785906 4.791258 4.999068 5.785907 0.000000 16 C 3.895808 3.202342 3.332682 4.280966 2.258244 17 C 4.280966 2.846370 2.804741 3.895808 2.258244 18 H 6.731227 5.703753 5.766800 6.731227 1.102866 19 H 3.756332 3.449144 3.430186 4.498367 3.195767 20 H 4.498367 2.776477 2.337568 3.756333 3.195767 21 H 6.102394 5.208074 5.596956 6.102394 1.095871 22 O 5.415964 3.954680 4.024512 4.909183 1.422996 23 O 4.909183 4.383714 4.645452 5.415964 1.422996 16 17 18 19 20 16 C 0.000000 17 C 1.381946 0.000000 18 H 2.965714 2.965714 0.000000 19 H 1.080982 2.209728 3.714919 0.000000 20 H 2.209728 1.080982 3.714919 2.687789 0.000000 21 H 3.037817 3.037817 1.801799 4.018608 4.018608 22 O 2.258971 1.389205 2.075597 3.252646 2.099602 23 O 1.389206 2.258971 2.075597 2.099602 3.252646 21 22 23 21 H 0.000000 22 O 2.068341 0.000000 23 O 2.068341 2.296080 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 1.095307 -1.366259 0.291974 2 1 0 0.955733 -2.445035 0.241868 3 6 0 0.797969 -0.705687 1.470123 4 1 0 0.350831 -1.245988 2.301037 5 6 0 0.797969 0.705686 1.470124 6 1 0 0.350831 1.245987 2.301038 7 6 0 1.095307 1.366259 0.291974 8 1 0 0.955732 2.445035 0.241868 9 6 0 2.085020 0.779037 -0.693141 10 1 0 1.895609 1.172331 -1.701037 11 1 0 3.087667 1.139463 -0.424705 12 6 0 2.085020 -0.779036 -0.693141 13 1 0 1.895610 -1.172330 -1.701038 14 1 0 3.087668 -1.139462 -0.424705 15 6 0 -2.540614 0.000000 0.282957 16 6 0 -0.751742 0.690973 -0.909585 17 6 0 -0.751742 -0.690973 -0.909585 18 1 0 -3.541878 0.000000 -0.179410 19 1 0 -0.435633 1.343895 -1.711015 20 1 0 -0.435633 -1.343894 -1.711016 21 1 0 -2.630857 0.000000 1.375106 22 8 0 -1.813166 -1.148040 -0.138637 23 8 0 -1.813166 1.148040 -0.138637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9394219 1.0014585 0.9318296 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 649.0389508473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000131 0.000000 Ang= 0.02 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) = -500.490403538 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D+02 6.70D+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= 2.67D+01 9.04D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-01 9.40D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.28D-04 4.93D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-06 1.35D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.43D-10 3.29D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.88D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.35D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.45 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. Calling FoFJK, ICntrl= 100127 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 0.000010104 -0.000060583 -0.000047580 2 1 0.000027752 0.000005712 -0.000019072 3 6 0.000113674 -0.000025249 0.000088749 4 1 -0.000016635 0.000001851 -0.000020719 5 6 0.000113674 0.000025243 0.000088762 6 1 -0.000016636 -0.000001848 -0.000020718 7 6 0.000010112 0.000060589 -0.000047583 8 1 0.000027751 -0.000005707 -0.000019072 9 6 -0.000042686 -0.000085504 -0.000000589 10 1 -0.000007732 -0.000021631 0.000015268 11 1 -0.000020465 -0.000000891 0.000019839 12 6 -0.000042692 0.000085499 -0.000000584 13 1 -0.000007732 0.000021633 0.000015270 14 1 -0.000020466 0.000000891 0.000019837 15 6 -0.000006022 -0.000000004 -0.000326573 16 6 0.000280697 0.000272173 -0.000430733 17 6 0.000280699 -0.000272182 -0.000430734 18 1 0.000299594 0.000000007 -0.000276615 19 1 0.000035564 -0.000010262 -0.000032000 20 1 0.000035563 0.000010267 -0.000032001 21 1 0.000203297 0.000000000 -0.000223349 22 8 -0.000628702 -0.000188308 0.000840098 23 8 -0.000628715 0.000188303 0.000840099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840099 RMS 0.000221944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000582510 RMS 0.000115319 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03051 -0.00011 0.00058 0.00349 0.00449 Eigenvalues --- 0.01310 0.01335 0.01419 0.01618 0.01926 Eigenvalues --- 0.02127 0.02342 0.02495 0.02886 0.02961 Eigenvalues --- 0.03508 0.04057 0.04198 0.04437 0.04611 Eigenvalues --- 0.04941 0.05138 0.05367 0.05392 0.07145 Eigenvalues --- 0.07381 0.08098 0.08396 0.08532 0.09058 Eigenvalues --- 0.09896 0.10469 0.10542 0.11782 0.11816 Eigenvalues --- 0.11883 0.13016 0.14252 0.18157 0.19244 Eigenvalues --- 0.24428 0.25552 0.26733 0.27979 0.28809 Eigenvalues --- 0.31544 0.31961 0.32361 0.33116 0.33217 Eigenvalues --- 0.33529 0.33793 0.34490 0.35396 0.35400 Eigenvalues --- 0.35739 0.35921 0.37237 0.37239 0.41207 Eigenvalues --- 0.42489 0.43600 0.44226 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.57163 -0.57163 0.17166 -0.17166 -0.14740 D82 D30 D4 D37 D10 1 0.14740 -0.11981 0.11981 0.11406 -0.11406 RFO step: Lambda0=6.989375138D-10 Lambda=-4.78011273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05910810 RMS(Int)= 0.02766171 Iteration 2 RMS(Cart)= 0.03700018 RMS(Int)= 0.00381247 Iteration 3 RMS(Cart)= 0.00194088 RMS(Int)= 0.00338064 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00338064 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00338064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 -0.00001 0.00000 0.00014 0.00014 2.05790 R2 2.61357 0.00005 0.00000 -0.00072 -0.00113 2.61244 R3 2.86268 -0.00005 0.00000 -0.00079 -0.00002 2.86266 R4 4.35513 0.00006 0.00000 -0.01583 -0.01617 4.33897 R5 2.05475 -0.00001 0.00000 -0.00082 -0.00082 2.05392 R6 2.66711 0.00006 0.00000 -0.00002 -0.00087 2.66624 R7 2.05475 -0.00001 0.00000 -0.00082 -0.00082 2.05392 R8 2.61357 0.00005 0.00000 -0.00072 -0.00113 2.61244 R9 2.05776 -0.00001 0.00000 0.00014 0.00014 2.05790 R10 2.86268 -0.00005 0.00000 -0.00079 -0.00002 2.86266 R11 4.35513 0.00006 0.00000 -0.01583 -0.01617 4.33896 R12 2.07561 -0.00002 0.00000 0.00004 0.00004 2.07566 R13 2.07635 -0.00001 0.00000 -0.00005 -0.00005 2.07630 R14 2.94433 -0.00007 0.00000 -0.00122 0.00077 2.94510 R15 2.07561 -0.00002 0.00000 0.00004 0.00004 2.07566 R16 2.07635 -0.00001 0.00000 -0.00005 -0.00005 2.07630 R17 2.08411 -0.00014 0.00000 0.00781 0.00781 2.09193 R18 2.07090 -0.00025 0.00000 -0.00698 -0.00698 2.06392 R19 2.68907 -0.00024 0.00000 -0.00670 -0.00726 2.68181 R20 2.68907 -0.00024 0.00000 -0.00670 -0.00726 2.68181 R21 2.61150 0.00042 0.00000 0.00278 0.00236 2.61386 R22 2.04276 0.00003 0.00000 0.00143 0.00143 2.04419 R23 2.62522 0.00058 0.00000 0.00736 0.00758 2.63280 R24 2.04276 0.00003 0.00000 0.00143 0.00143 2.04419 R25 2.62522 0.00058 0.00000 0.00736 0.00758 2.63280 A1 2.07695 0.00002 0.00000 -0.00068 -0.00130 2.07565 A2 2.02400 0.00002 0.00000 -0.00071 0.00024 2.02424 A3 1.73510 -0.00002 0.00000 0.00218 0.00242 1.73752 A4 2.10514 -0.00005 0.00000 0.00263 0.00234 2.10747 A5 1.70306 0.00011 0.00000 -0.01054 -0.00984 1.69322 A6 1.64184 -0.00007 0.00000 0.00585 0.00477 1.64662 A7 2.09676 -0.00001 0.00000 0.00014 -0.00011 2.09665 A8 2.06874 0.00000 0.00000 -0.00007 0.00047 2.06922 A9 2.09083 0.00001 0.00000 -0.00054 -0.00090 2.08993 A10 2.09083 0.00001 0.00000 -0.00054 -0.00090 2.08993 A11 2.06874 0.00000 0.00000 -0.00007 0.00047 2.06922 A12 2.09676 -0.00001 0.00000 0.00014 -0.00011 2.09665 A13 2.07695 0.00002 0.00000 -0.00068 -0.00130 2.07565 A14 2.10514 -0.00005 0.00000 0.00263 0.00234 2.10747 A15 1.70306 0.00011 0.00000 -0.01054 -0.00984 1.69322 A16 2.02400 0.00002 0.00000 -0.00071 0.00024 2.02424 A17 1.73510 -0.00002 0.00000 0.00218 0.00242 1.73752 A18 1.64184 -0.00007 0.00000 0.00585 0.00477 1.64662 A19 1.92332 -0.00001 0.00000 -0.00131 -0.00124 1.92208 A20 1.88615 -0.00003 0.00000 0.00054 0.00061 1.88676 A21 1.96887 0.00004 0.00000 0.00015 -0.00010 1.96877 A22 1.83806 0.00002 0.00000 0.00012 0.00008 1.83814 A23 1.93700 -0.00001 0.00000 -0.00057 -0.00034 1.93666 A24 1.90501 -0.00002 0.00000 0.00114 0.00106 1.90607 A25 1.96887 0.00004 0.00000 0.00015 -0.00010 1.96877 A26 1.92332 -0.00001 0.00000 -0.00131 -0.00124 1.92208 A27 1.88615 -0.00003 0.00000 0.00054 0.00061 1.88676 A28 1.93700 -0.00001 0.00000 -0.00057 -0.00034 1.93666 A29 1.90501 -0.00002 0.00000 0.00114 0.00106 1.90607 A30 1.83806 0.00002 0.00000 0.00012 0.00008 1.83814 A31 1.92097 0.00028 0.00000 0.00888 0.00862 1.92958 A32 1.91761 -0.00018 0.00000 0.00341 0.00752 1.92513 A33 1.91761 -0.00018 0.00000 0.00341 0.00752 1.92513 A34 1.91491 -0.00023 0.00000 -0.00671 -0.00159 1.91332 A35 1.91491 -0.00023 0.00000 -0.00671 -0.00159 1.91332 A36 1.87735 0.00055 0.00000 -0.00262 -0.02138 1.85597 A37 1.86817 -0.00004 0.00000 0.00066 0.00089 1.86906 A38 1.54598 -0.00003 0.00000 0.00150 0.00107 1.54705 A39 1.79939 0.00012 0.00000 -0.03033 -0.02650 1.77289 A40 2.21932 0.00002 0.00000 0.00183 0.00306 2.22238 A41 1.90605 -0.00006 0.00000 -0.00456 -0.01068 1.89538 A42 2.02210 0.00003 0.00000 0.01750 0.02066 2.04276 A43 1.86817 -0.00004 0.00000 0.00066 0.00089 1.86906 A44 1.54598 -0.00003 0.00000 0.00150 0.00107 1.54705 A45 1.79939 0.00012 0.00000 -0.03033 -0.02650 1.77289 A46 2.21932 0.00002 0.00000 0.00183 0.00306 2.22238 A47 1.90605 -0.00006 0.00000 -0.00456 -0.01068 1.89538 A48 2.02210 0.00003 0.00000 0.01750 0.02066 2.04276 A49 1.86457 -0.00022 0.00000 -0.01568 -0.03834 1.82623 A50 1.86457 -0.00022 0.00000 -0.01568 -0.03834 1.82623 D1 -0.09173 -0.00003 0.00000 -0.00428 -0.00422 -0.09596 D2 -2.98599 -0.00002 0.00000 -0.00208 -0.00168 -2.98767 D3 -2.80516 -0.00001 0.00000 -0.00736 -0.00765 -2.81281 D4 0.58377 0.00000 0.00000 -0.00515 -0.00511 0.57866 D5 1.74458 0.00001 0.00000 -0.00835 -0.00772 1.73686 D6 -1.14968 0.00003 0.00000 -0.00615 -0.00517 -1.15486 D7 3.00431 0.00001 0.00000 0.00180 0.00201 3.00632 D8 0.82871 -0.00001 0.00000 0.00343 0.00348 0.83219 D9 -1.17114 -0.00001 0.00000 0.00369 0.00369 -1.16745 D10 -0.55308 -0.00001 0.00000 0.00475 0.00496 -0.54812 D11 -2.72868 -0.00003 0.00000 0.00639 0.00643 -2.72226 D12 1.55465 -0.00003 0.00000 0.00664 0.00665 1.56130 D13 1.21472 0.00007 0.00000 -0.00354 -0.00323 1.21149 D14 -0.96088 0.00005 0.00000 -0.00191 -0.00176 -0.96264 D15 -2.96073 0.00005 0.00000 -0.00165 -0.00155 -2.96228 D16 3.10984 0.00001 0.00000 0.00156 0.00015 3.10998 D17 -0.92829 0.00001 0.00000 0.00421 0.00401 -0.92428 D18 1.10051 0.00004 0.00000 0.01997 0.02327 1.12378 D19 0.99474 -0.00004 0.00000 0.00461 0.00358 0.99832 D20 -3.04338 -0.00004 0.00000 0.00726 0.00744 -3.03594 D21 -1.01459 0.00000 0.00000 0.02302 0.02670 -0.98789 D22 -1.12822 0.00001 0.00000 0.00249 0.00188 -1.12633 D23 1.11684 0.00001 0.00000 0.00514 0.00575 1.12259 D24 -3.13754 0.00004 0.00000 0.02091 0.02501 -3.11254 D25 2.89512 -0.00001 0.00000 -0.00209 -0.00242 2.89270 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89512 0.00001 0.00000 0.00209 0.00242 -2.89270 D29 2.98599 0.00002 0.00000 0.00208 0.00168 2.98767 D30 -0.58377 0.00000 0.00000 0.00515 0.00511 -0.57866 D31 1.14968 -0.00003 0.00000 0.00614 0.00517 1.15486 D32 0.09173 0.00003 0.00000 0.00428 0.00422 0.09596 D33 2.80516 0.00001 0.00000 0.00736 0.00765 2.81281 D34 -1.74458 -0.00001 0.00000 0.00835 0.00772 -1.73686 D35 2.72868 0.00003 0.00000 -0.00639 -0.00643 2.72226 D36 -1.55465 0.00003 0.00000 -0.00664 -0.00665 -1.56130 D37 0.55308 0.00001 0.00000 -0.00475 -0.00496 0.54812 D38 -0.82871 0.00001 0.00000 -0.00343 -0.00348 -0.83219 D39 1.17114 0.00001 0.00000 -0.00369 -0.00369 1.16745 D40 -3.00431 -0.00001 0.00000 -0.00180 -0.00201 -3.00632 D41 0.96088 -0.00005 0.00000 0.00191 0.00176 0.96264 D42 2.96073 -0.00005 0.00000 0.00165 0.00155 2.96228 D43 -1.21472 -0.00007 0.00000 0.00354 0.00323 -1.21149 D44 -0.99474 0.00004 0.00000 -0.00461 -0.00358 -0.99832 D45 3.04338 0.00004 0.00000 -0.00726 -0.00744 3.03594 D46 1.01459 0.00000 0.00000 -0.02302 -0.02670 0.98789 D47 -3.10984 -0.00001 0.00000 -0.00156 -0.00015 -3.10998 D48 0.92829 -0.00001 0.00000 -0.00421 -0.00401 0.92428 D49 -1.10051 -0.00004 0.00000 -0.01997 -0.02327 -1.12378 D50 1.12822 -0.00001 0.00000 -0.00249 -0.00188 1.12633 D51 -1.11684 -0.00001 0.00000 -0.00514 -0.00575 -1.12259 D52 3.13754 -0.00004 0.00000 -0.02091 -0.02501 3.11254 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16811 0.00002 0.00000 -0.00205 -0.00197 2.16613 D55 -2.09693 0.00002 0.00000 -0.00156 -0.00144 -2.09837 D56 -2.16811 -0.00002 0.00000 0.00205 0.00197 -2.16613 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01815 0.00000 0.00000 0.00050 0.00053 2.01868 D59 2.09693 -0.00002 0.00000 0.00156 0.00144 2.09837 D60 -2.01815 0.00000 0.00000 -0.00050 -0.00053 -2.01868 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.98536 -0.00018 0.00000 -0.34975 -0.35225 1.63311 D63 -2.18367 -0.00009 0.00000 -0.34085 -0.33772 -2.52139 D64 -0.10155 -0.00018 0.00000 -0.35424 -0.35280 -0.45435 D65 -1.98536 0.00018 0.00000 0.34975 0.35225 -1.63311 D66 2.18367 0.00009 0.00000 0.34085 0.33772 2.52139 D67 0.10155 0.00018 0.00000 0.35424 0.35280 0.45435 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.77185 0.00007 0.00000 -0.00341 -0.00362 -1.77546 D70 1.93666 0.00008 0.00000 -0.03682 -0.03485 1.90182 D71 1.77185 -0.00007 0.00000 0.00341 0.00362 1.77546 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.57467 0.00001 0.00000 -0.03341 -0.03123 -2.60591 D74 -1.93666 -0.00008 0.00000 0.03682 0.03485 -1.90182 D75 2.57467 -0.00001 0.00000 0.03341 0.03123 2.60591 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.04539 -0.00007 0.00000 -0.20525 -0.20236 -2.24775 D78 -0.06347 -0.00009 0.00000 -0.22096 -0.21780 -0.28127 D79 2.58245 -0.00010 0.00000 -0.19642 -0.19525 2.38719 D80 2.04539 0.00007 0.00000 0.20525 0.20236 2.24775 D81 0.06347 0.00009 0.00000 0.22096 0.21780 0.28127 D82 -2.58245 0.00010 0.00000 0.19642 0.19525 -2.38719 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.647580 0.001800 NO RMS Displacement 0.093401 0.001200 NO Predicted change in Energy=-4.725453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.214954 1.988531 0.069088 2 1 0 -3.353090 0.909457 0.019846 3 6 0 -3.524541 2.649386 1.243219 4 1 0 -3.982501 2.110142 2.068336 5 6 0 -3.524546 4.060299 1.243228 6 1 0 -3.982510 4.599528 2.068353 7 6 0 -3.214965 4.721172 0.069107 8 1 0 -3.353109 5.800246 0.019880 9 6 0 -2.220206 4.134101 -0.910986 10 1 0 -2.406494 4.527059 -1.919621 11 1 0 -1.218942 4.495621 -0.638988 12 6 0 -2.220200 2.575624 -0.910997 13 1 0 -2.406485 2.182678 -1.919638 14 1 0 -1.218933 2.214108 -0.639004 15 6 0 -6.929541 3.354839 -0.144108 16 6 0 -5.055648 4.046450 -1.126145 17 6 0 -5.055642 2.663256 -1.126155 18 1 0 -7.736324 3.354841 -0.902100 19 1 0 -4.743617 4.702474 -1.927660 20 1 0 -4.743606 2.007245 -1.927679 21 1 0 -7.350265 3.354830 0.863782 22 8 0 -6.095670 2.218933 -0.312536 23 8 0 -6.095678 4.490754 -0.312520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088994 0.000000 3 C 1.382445 2.133867 0.000000 4 H 2.144973 2.456443 1.086890 0.000000 5 C 2.401390 3.384356 1.410913 2.166481 0.000000 6 H 3.376908 4.267221 2.166481 2.489386 1.086890 7 C 2.732641 3.814535 2.401390 3.376908 1.382445 8 H 3.814535 4.890789 3.384356 4.267221 2.133867 9 C 2.559988 3.542345 2.923400 4.009795 2.519403 10 H 3.324560 4.212437 3.844378 4.922305 3.386964 11 H 3.281911 4.224834 3.502438 4.545038 3.007999 12 C 1.514853 2.219464 2.519403 3.492679 2.923400 13 H 2.155538 2.505743 3.386964 4.288708 3.844378 14 H 2.129878 2.586663 3.007999 3.870117 3.502438 15 C 3.963635 4.335641 3.743844 3.889631 3.743844 16 C 3.008615 3.748696 3.148009 3.886598 2.821063 17 C 2.296081 2.699595 2.821063 3.415017 3.148009 18 H 4.822114 5.103198 4.779035 4.946105 4.779035 19 H 3.699905 4.484789 3.969357 4.823637 3.457320 20 H 2.514797 2.632780 3.457320 4.069153 3.969357 21 H 4.427087 4.761248 3.908681 3.787088 3.908681 22 O 2.915003 3.057278 3.035847 3.185258 3.524445 23 O 3.834751 4.523046 3.524445 3.975086 3.035847 6 7 8 9 10 6 H 0.000000 7 C 2.144973 0.000000 8 H 2.456443 1.088994 0.000000 9 C 3.492679 1.514853 2.219464 0.000000 10 H 4.288708 2.155538 2.505743 1.098391 0.000000 11 H 3.870117 2.129878 2.586663 1.098732 1.746795 12 C 4.009795 2.559988 3.542345 1.558477 2.204570 13 H 4.922305 3.324560 4.212437 2.204570 2.344381 14 H 4.545038 3.281911 4.224834 2.182406 2.898280 15 C 3.889631 3.963635 4.335640 4.834582 4.998449 16 C 3.415017 2.296081 2.699595 2.844943 2.806885 17 C 3.886598 3.008615 3.748696 3.201465 3.334867 18 H 4.946105 4.822114 5.103198 5.570895 5.551263 19 H 4.069153 2.514797 2.632780 2.779258 2.343710 20 H 4.823637 3.699905 4.484789 3.453220 3.436804 21 H 3.787088 4.427087 4.761248 5.484028 5.793299 22 O 3.975086 3.834751 4.523046 4.364084 4.638985 23 O 3.185258 2.915003 3.057278 3.937594 4.024198 11 12 13 14 15 11 H 0.000000 12 C 2.182406 0.000000 13 H 2.898280 1.098391 0.000000 14 H 2.281513 1.098732 1.746795 0.000000 15 C 5.844419 4.834582 4.998449 5.844419 0.000000 16 C 3.893506 3.201465 3.334867 4.279622 2.225803 17 C 4.279622 2.844943 2.806885 3.893506 2.225803 18 H 6.621697 5.570895 5.551263 6.621697 1.107000 19 H 3.758563 3.453220 3.436804 4.502888 3.126571 20 H 4.502888 2.779258 2.343710 3.758564 3.126571 21 H 6.415048 5.484028 5.793300 6.415048 1.092178 22 O 5.391879 3.937594 4.024198 4.887655 1.419152 23 O 4.887655 4.364084 4.638985 5.391879 1.419152 16 17 18 19 20 16 C 0.000000 17 C 1.383194 0.000000 18 H 2.777507 2.777507 0.000000 19 H 1.081738 2.213184 3.438631 0.000000 20 H 2.213184 1.081738 3.438631 2.695229 0.000000 21 H 3.115031 3.115031 1.807590 4.050051 4.050051 22 O 2.254645 1.393218 2.080774 3.256479 2.116973 23 O 1.393218 2.254645 2.080774 2.116973 3.256479 21 22 23 21 H 0.000000 22 O 2.061067 0.000000 23 O 2.061067 2.271821 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 1.105620 -1.366320 0.282830 2 1 0 0.966491 -2.445395 0.236465 3 6 0 0.820402 -0.705457 1.463112 4 1 0 0.379615 -1.244693 2.297534 5 6 0 0.820402 0.705457 1.463112 6 1 0 0.379615 1.244693 2.297534 7 6 0 1.105620 1.366320 0.282830 8 1 0 0.966491 2.445395 0.236465 9 6 0 2.079879 0.779239 -0.717637 10 1 0 1.872758 1.172191 -1.722203 11 1 0 3.086560 1.140757 -0.466421 12 6 0 2.079879 -0.779239 -0.717637 13 1 0 1.872758 -1.172190 -1.722203 14 1 0 3.086560 -1.140756 -0.466421 15 6 0 -2.612578 0.000000 0.146547 16 6 0 -0.759408 0.691597 -0.874066 17 6 0 -0.759408 -0.691597 -0.874066 18 1 0 -3.434876 0.000000 -0.594585 19 1 0 -0.464029 1.347615 -1.681872 20 1 0 -0.464029 -1.347615 -1.681872 21 1 0 -3.012352 0.000000 1.162929 22 8 0 -1.782376 -1.135911 -0.039094 23 8 0 -1.782376 1.135911 -0.039094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9664972 1.0001813 0.9274624 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 649.8817568287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000717 0.000000 Ang= 0.08 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) = -500.490245433 A.U. after 12 cycles NFock= 12 Conv=0.94D-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= 1.27D+02 6.39D+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= 2.56D+01 8.68D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-01 8.68D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 4.23D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.94D-07 1.31D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.66D-10 3.00D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.27D-13 7.92D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.82D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.53 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. Calling FoFJK, ICntrl= 100127 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 0.000013554 -0.000107433 -0.000198215 2 1 0.000071433 0.000022285 -0.000099000 3 6 0.000220426 -0.000018142 0.000271831 4 1 -0.000030102 -0.000004820 -0.000015977 5 6 0.000220426 0.000018141 0.000271831 6 1 -0.000030102 0.000004820 -0.000015977 7 6 0.000013554 0.000107436 -0.000198213 8 1 0.000071433 -0.000022283 -0.000099000 9 6 -0.000119538 -0.000303083 0.000008041 10 1 -0.000003376 -0.000066232 0.000055509 11 1 -0.000047189 -0.000023839 0.000069291 12 6 -0.000119541 0.000303081 0.000008046 13 1 -0.000003376 0.000066232 0.000055510 14 1 -0.000047189 0.000023837 0.000069291 15 6 0.000787898 -0.000000012 0.002173845 16 6 0.002034584 0.001011284 -0.000329575 17 6 0.002034594 -0.001011266 -0.000329589 18 1 0.001530522 0.000000006 0.000051697 19 1 -0.000091148 0.000078598 -0.000001665 20 1 -0.000091148 -0.000078599 -0.000001668 21 1 0.000521068 -0.000000002 0.000501515 22 8 -0.003468387 -0.001368947 -0.001123774 23 8 -0.003468397 0.001368938 -0.001123755 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468397 RMS 0.000849056 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001906783 RMS 0.000391782 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03054 0.00068 0.00350 0.00479 0.00603 Eigenvalues --- 0.01313 0.01322 0.01420 0.01622 0.01942 Eigenvalues --- 0.02142 0.02361 0.02569 0.02982 0.03014 Eigenvalues --- 0.03522 0.04051 0.04229 0.04477 0.04649 Eigenvalues --- 0.04999 0.05293 0.05382 0.05466 0.07169 Eigenvalues --- 0.07380 0.08154 0.08379 0.08404 0.09055 Eigenvalues --- 0.09966 0.10473 0.10617 0.11394 0.11827 Eigenvalues --- 0.11909 0.13501 0.14315 0.18254 0.19784 Eigenvalues --- 0.24618 0.25563 0.26605 0.27709 0.28139 Eigenvalues --- 0.31035 0.31974 0.32374 0.32482 0.33158 Eigenvalues --- 0.33299 0.33804 0.34987 0.35378 0.35385 Eigenvalues --- 0.35852 0.36024 0.36981 0.36991 0.40472 Eigenvalues --- 0.42629 0.43607 0.44433 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56724 -0.56724 0.17403 -0.17403 -0.15799 D82 D30 D4 D37 D10 1 0.15799 -0.12129 0.12129 0.11546 -0.11546 RFO step: Lambda0=2.926652374D-06 Lambda=-5.01527832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02247264 RMS(Int)= 0.00065603 Iteration 2 RMS(Cart)= 0.00079753 RMS(Int)= 0.00022799 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 -0.00003 0.00000 -0.00012 -0.00012 2.05778 R2 2.61244 0.00029 0.00000 0.00042 0.00039 2.61283 R3 2.86266 -0.00013 0.00000 -0.00051 -0.00046 2.86220 R4 4.33897 0.00003 0.00000 0.00694 0.00692 4.34588 R5 2.05392 0.00000 0.00000 0.00021 0.00021 2.05413 R6 2.66624 0.00027 0.00000 0.00093 0.00086 2.66710 R7 2.05392 0.00000 0.00000 0.00021 0.00021 2.05413 R8 2.61244 0.00029 0.00000 0.00042 0.00039 2.61283 R9 2.05790 -0.00003 0.00000 -0.00012 -0.00012 2.05778 R10 2.86266 -0.00013 0.00000 -0.00051 -0.00046 2.86220 R11 4.33896 0.00003 0.00000 0.00694 0.00692 4.34588 R12 2.07566 -0.00007 0.00000 -0.00016 -0.00016 2.07550 R13 2.07630 -0.00003 0.00000 -0.00003 -0.00003 2.07627 R14 2.94510 -0.00022 0.00000 -0.00164 -0.00150 2.94359 R15 2.07566 -0.00007 0.00000 -0.00016 -0.00016 2.07550 R16 2.07630 -0.00003 0.00000 -0.00003 -0.00003 2.07627 R17 2.09193 -0.00115 0.00000 -0.00371 -0.00371 2.08821 R18 2.06392 0.00026 0.00000 0.00145 0.00145 2.06536 R19 2.68181 -0.00018 0.00000 0.00090 0.00087 2.68268 R20 2.68181 -0.00018 0.00000 0.00090 0.00087 2.68268 R21 2.61386 0.00150 0.00000 0.00121 0.00118 2.61504 R22 2.04419 0.00002 0.00000 -0.00039 -0.00039 2.04380 R23 2.63280 0.00191 0.00000 0.00143 0.00144 2.63424 R24 2.04419 0.00002 0.00000 -0.00039 -0.00039 2.04380 R25 2.63280 0.00191 0.00000 0.00143 0.00144 2.63424 A1 2.07565 0.00010 0.00000 0.00125 0.00120 2.07685 A2 2.02424 0.00007 0.00000 -0.00059 -0.00052 2.02372 A3 1.73752 -0.00007 0.00000 -0.00091 -0.00090 1.73663 A4 2.10747 -0.00019 0.00000 -0.00106 -0.00108 2.10639 A5 1.69322 0.00023 0.00000 0.00359 0.00364 1.69686 A6 1.64662 -0.00010 0.00000 -0.00189 -0.00197 1.64465 A7 2.09665 -0.00001 0.00000 0.00001 -0.00001 2.09664 A8 2.06922 0.00000 0.00000 -0.00019 -0.00015 2.06907 A9 2.08993 0.00001 0.00000 0.00012 0.00010 2.09003 A10 2.08993 0.00001 0.00000 0.00012 0.00010 2.09003 A11 2.06922 0.00000 0.00000 -0.00019 -0.00015 2.06907 A12 2.09665 -0.00001 0.00000 0.00001 -0.00001 2.09664 A13 2.07565 0.00010 0.00000 0.00125 0.00120 2.07685 A14 2.10747 -0.00019 0.00000 -0.00106 -0.00108 2.10639 A15 1.69322 0.00023 0.00000 0.00359 0.00364 1.69686 A16 2.02424 0.00007 0.00000 -0.00059 -0.00052 2.02372 A17 1.73752 -0.00007 0.00000 -0.00091 -0.00090 1.73663 A18 1.64662 -0.00010 0.00000 -0.00189 -0.00197 1.64465 A19 1.92208 -0.00002 0.00000 0.00046 0.00047 1.92255 A20 1.88676 -0.00009 0.00000 -0.00082 -0.00082 1.88595 A21 1.96877 0.00017 0.00000 0.00048 0.00046 1.96922 A22 1.83814 0.00006 0.00000 0.00016 0.00016 1.83830 A23 1.93666 -0.00006 0.00000 -0.00006 -0.00005 1.93661 A24 1.90607 -0.00006 0.00000 -0.00027 -0.00027 1.90580 A25 1.96877 0.00017 0.00000 0.00048 0.00046 1.96922 A26 1.92208 -0.00002 0.00000 0.00046 0.00047 1.92255 A27 1.88676 -0.00009 0.00000 -0.00082 -0.00082 1.88595 A28 1.93666 -0.00006 0.00000 -0.00006 -0.00005 1.93661 A29 1.90607 -0.00006 0.00000 -0.00027 -0.00027 1.90580 A30 1.83814 0.00006 0.00000 0.00016 0.00016 1.83830 A31 1.92958 0.00086 0.00000 0.00335 0.00332 1.93290 A32 1.92513 -0.00110 0.00000 -0.00711 -0.00683 1.91830 A33 1.92513 -0.00110 0.00000 -0.00711 -0.00683 1.91830 A34 1.91332 -0.00008 0.00000 -0.00142 -0.00109 1.91223 A35 1.91332 -0.00008 0.00000 -0.00142 -0.00109 1.91223 A36 1.85597 0.00151 0.00000 0.01404 0.01281 1.86878 A37 1.86906 -0.00012 0.00000 -0.00058 -0.00057 1.86849 A38 1.54705 0.00011 0.00000 -0.00074 -0.00077 1.54628 A39 1.77289 0.00043 0.00000 0.00716 0.00741 1.78030 A40 2.22238 -0.00007 0.00000 -0.00089 -0.00079 2.22159 A41 1.89538 -0.00012 0.00000 0.00439 0.00397 1.89934 A42 2.04276 -0.00001 0.00000 -0.00660 -0.00637 2.03639 A43 1.86906 -0.00012 0.00000 -0.00058 -0.00057 1.86849 A44 1.54705 0.00011 0.00000 -0.00074 -0.00077 1.54628 A45 1.77289 0.00043 0.00000 0.00716 0.00741 1.78030 A46 2.22238 -0.00007 0.00000 -0.00089 -0.00079 2.22159 A47 1.89538 -0.00012 0.00000 0.00439 0.00397 1.89934 A48 2.04276 -0.00001 0.00000 -0.00660 -0.00637 2.03639 A49 1.82623 -0.00031 0.00000 0.01360 0.01204 1.83828 A50 1.82623 -0.00031 0.00000 0.01360 0.01204 1.83828 D1 -0.09596 -0.00006 0.00000 -0.00010 -0.00009 -0.09605 D2 -2.98767 -0.00007 0.00000 0.00012 0.00014 -2.98753 D3 -2.81281 -0.00001 0.00000 0.00111 0.00109 -2.81172 D4 0.57866 -0.00001 0.00000 0.00132 0.00132 0.57998 D5 1.73686 0.00001 0.00000 0.00135 0.00139 1.73826 D6 -1.15486 0.00001 0.00000 0.00156 0.00163 -1.15323 D7 3.00632 0.00001 0.00000 -0.00068 -0.00066 3.00565 D8 0.83219 -0.00002 0.00000 -0.00130 -0.00130 0.83089 D9 -1.16745 -0.00002 0.00000 -0.00128 -0.00128 -1.16873 D10 -0.54812 -0.00003 0.00000 -0.00142 -0.00141 -0.54953 D11 -2.72226 -0.00006 0.00000 -0.00204 -0.00204 -2.72429 D12 1.56130 -0.00006 0.00000 -0.00202 -0.00202 1.55927 D13 1.21149 0.00014 0.00000 0.00143 0.00146 1.21295 D14 -0.96264 0.00010 0.00000 0.00081 0.00083 -0.96181 D15 -2.96228 0.00010 0.00000 0.00083 0.00084 -2.96143 D16 3.10998 0.00008 0.00000 0.00086 0.00075 3.11074 D17 -0.92428 0.00002 0.00000 -0.00050 -0.00051 -0.92478 D18 1.12378 0.00007 0.00000 -0.00685 -0.00662 1.11716 D19 0.99832 -0.00006 0.00000 -0.00119 -0.00126 0.99706 D20 -3.03594 -0.00012 0.00000 -0.00254 -0.00252 -3.03847 D21 -0.98789 -0.00008 0.00000 -0.00889 -0.00863 -0.99652 D22 -1.12633 0.00012 0.00000 -0.00034 -0.00038 -1.12671 D23 1.12259 0.00006 0.00000 -0.00169 -0.00164 1.12095 D24 -3.11254 0.00010 0.00000 -0.00804 -0.00775 -3.12029 D25 2.89270 0.00000 0.00000 -0.00023 -0.00025 2.89245 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89270 0.00000 0.00000 0.00023 0.00025 -2.89245 D29 2.98767 0.00007 0.00000 -0.00012 -0.00014 2.98753 D30 -0.57866 0.00001 0.00000 -0.00132 -0.00132 -0.57998 D31 1.15486 -0.00001 0.00000 -0.00156 -0.00163 1.15323 D32 0.09596 0.00006 0.00000 0.00010 0.00009 0.09605 D33 2.81281 0.00001 0.00000 -0.00111 -0.00109 2.81172 D34 -1.73686 -0.00001 0.00000 -0.00135 -0.00139 -1.73826 D35 2.72226 0.00006 0.00000 0.00204 0.00204 2.72429 D36 -1.56130 0.00006 0.00000 0.00202 0.00202 -1.55927 D37 0.54812 0.00003 0.00000 0.00142 0.00141 0.54953 D38 -0.83219 0.00002 0.00000 0.00130 0.00130 -0.83089 D39 1.16745 0.00002 0.00000 0.00128 0.00128 1.16873 D40 -3.00632 -0.00001 0.00000 0.00068 0.00066 -3.00565 D41 0.96264 -0.00010 0.00000 -0.00081 -0.00083 0.96181 D42 2.96228 -0.00010 0.00000 -0.00083 -0.00084 2.96143 D43 -1.21149 -0.00014 0.00000 -0.00143 -0.00146 -1.21295 D44 -0.99832 0.00006 0.00000 0.00119 0.00126 -0.99706 D45 3.03594 0.00012 0.00000 0.00254 0.00252 3.03847 D46 0.98789 0.00008 0.00000 0.00889 0.00863 0.99652 D47 -3.10998 -0.00008 0.00000 -0.00086 -0.00075 -3.11074 D48 0.92428 -0.00002 0.00000 0.00050 0.00051 0.92478 D49 -1.12378 -0.00007 0.00000 0.00685 0.00662 -1.11716 D50 1.12633 -0.00012 0.00000 0.00034 0.00038 1.12671 D51 -1.12259 -0.00006 0.00000 0.00169 0.00164 -1.12095 D52 3.11254 -0.00010 0.00000 0.00804 0.00775 3.12029 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16613 0.00005 0.00000 0.00092 0.00092 2.16706 D55 -2.09837 0.00005 0.00000 0.00092 0.00093 -2.09744 D56 -2.16613 -0.00005 0.00000 -0.00092 -0.00092 -2.16706 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 D59 2.09837 -0.00005 0.00000 -0.00092 -0.00093 2.09744 D60 -2.01868 0.00000 0.00000 0.00000 0.00000 -2.01868 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.63311 -0.00006 0.00000 0.08423 0.08405 1.71716 D63 -2.52139 0.00025 0.00000 0.08285 0.08305 -2.43833 D64 -0.45435 0.00096 0.00000 0.08834 0.08846 -0.36589 D65 -1.63311 0.00006 0.00000 -0.08423 -0.08405 -1.71716 D66 2.52139 -0.00025 0.00000 -0.08285 -0.08305 2.43833 D67 0.45435 -0.00096 0.00000 -0.08834 -0.08846 0.36589 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.77546 -0.00002 0.00000 0.00190 0.00189 -1.77357 D70 1.90182 0.00039 0.00000 0.00986 0.00998 1.91180 D71 1.77546 0.00002 0.00000 -0.00190 -0.00189 1.77357 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.60591 0.00041 0.00000 0.00796 0.00809 -2.59781 D74 -1.90182 -0.00039 0.00000 -0.00986 -0.00998 -1.91180 D75 2.60591 -0.00041 0.00000 -0.00796 -0.00809 2.59781 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.24775 0.00085 0.00000 0.05037 0.05049 -2.19725 D78 -0.28127 0.00087 0.00000 0.05454 0.05469 -0.22658 D79 2.38719 0.00049 0.00000 0.04905 0.04908 2.43627 D80 2.24775 -0.00085 0.00000 -0.05037 -0.05049 2.19725 D81 0.28127 -0.00087 0.00000 -0.05454 -0.05469 0.22658 D82 -2.38719 -0.00049 0.00000 -0.04905 -0.04908 -2.43627 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.147826 0.001800 NO RMS Displacement 0.022406 0.001200 NO Predicted change in Energy=-2.646253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.220351 1.988387 0.068253 2 1 0 -3.357853 0.909400 0.016806 3 6 0 -3.536601 2.649158 1.240895 4 1 0 -3.999416 2.109765 2.063347 5 6 0 -3.536607 4.060527 1.240905 6 1 0 -3.999426 4.599905 2.063365 7 6 0 -3.220362 4.721316 0.068272 8 1 0 -3.357872 5.800304 0.016840 9 6 0 -2.218812 4.133703 -0.904179 10 1 0 -2.396774 4.526582 -1.914254 11 1 0 -1.219742 4.494933 -0.623915 12 6 0 -2.218806 2.576022 -0.904189 13 1 0 -2.396765 2.183156 -1.914271 14 1 0 -1.219733 2.214796 -0.623931 15 6 0 -6.920490 3.354839 -0.128661 16 6 0 -5.052611 4.046763 -1.146907 17 6 0 -5.052605 2.662943 -1.146916 18 1 0 -7.773039 3.354840 -0.831697 19 1 0 -4.731185 4.701979 -1.945085 20 1 0 -4.731174 2.007741 -1.945104 21 1 0 -7.272038 3.354830 0.906201 22 8 0 -6.107597 2.213138 -0.354544 23 8 0 -6.107606 4.496549 -0.354528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088930 0.000000 3 C 1.382650 2.134737 0.000000 4 H 2.145245 2.457806 1.087000 0.000000 5 C 2.401852 3.385259 1.411369 2.167043 0.000000 6 H 3.377492 4.268471 2.167043 2.490139 1.087000 7 C 2.732929 3.814743 2.401852 3.377492 1.382650 8 H 3.814743 4.890904 3.385259 4.268471 2.134737 9 C 2.559508 3.541435 2.922633 4.009125 2.518595 10 H 3.324311 4.211493 3.844333 4.922477 3.386954 11 H 3.280900 4.223517 3.500320 4.542796 3.005682 12 C 1.514612 2.218849 2.518595 3.492025 2.922633 13 H 2.155604 2.505036 3.386954 4.288977 3.844333 14 H 2.129050 2.585762 3.005682 3.867704 3.500320 15 C 3.949302 4.323623 3.718114 3.858468 3.718114 16 C 3.011760 3.750931 3.154867 3.894472 2.828445 17 C 2.299743 2.702101 2.828445 3.423595 3.154867 18 H 4.837775 5.118008 4.768756 4.916475 4.768756 19 H 3.701314 4.485389 3.973861 4.829346 3.462515 20 H 2.517254 2.634665 3.462515 4.075973 3.973861 21 H 4.357234 4.700213 3.816214 3.687713 3.816214 22 O 2.926680 3.065734 3.057050 3.209565 3.545179 23 O 3.847838 4.535049 3.545179 3.998415 3.057050 6 7 8 9 10 6 H 0.000000 7 C 2.145245 0.000000 8 H 2.457806 1.088930 0.000000 9 C 3.492025 1.514612 2.218849 0.000000 10 H 4.288977 2.155604 2.505036 1.098307 0.000000 11 H 3.867704 2.129050 2.585762 1.098716 1.746821 12 C 4.009125 2.559508 3.541435 1.557681 2.203767 13 H 4.922477 3.324311 4.211493 2.203767 2.343426 14 H 4.542796 3.280900 4.223517 2.181491 2.897363 15 C 3.858468 3.949302 4.323623 4.828440 5.002532 16 C 3.423595 2.299743 2.702101 2.845503 2.805800 17 C 3.894472 3.011760 3.750931 3.201943 3.333976 18 H 4.916475 4.837775 5.118008 5.609039 5.607953 19 H 4.075973 2.517254 2.634665 2.778208 2.341194 20 H 4.829346 3.701314 4.485389 3.451840 3.434375 21 H 3.687713 4.357234 4.700213 5.423948 5.752927 22 O 3.998415 3.847838 4.535049 4.371878 4.642728 23 O 3.209565 2.926680 3.065734 3.944171 4.025409 11 12 13 14 15 11 H 0.000000 12 C 2.181491 0.000000 13 H 2.897363 1.098307 0.000000 14 H 2.280137 1.098716 1.746821 0.000000 15 C 5.834691 4.828440 5.002532 5.834691 0.000000 16 C 3.894260 3.201943 3.333976 4.280252 2.237087 17 C 4.280252 2.845503 2.805800 3.894260 2.237087 18 H 6.654975 5.609039 5.607953 6.654975 1.105034 19 H 3.757471 3.451840 3.434375 4.501313 3.147577 20 H 4.501313 2.778208 2.341194 3.757471 3.147577 21 H 6.345974 5.423948 5.752927 6.345974 1.092944 22 O 5.400951 3.944171 4.025409 4.895282 1.419612 23 O 4.895282 4.371878 4.642728 5.400951 1.419612 16 17 18 19 20 16 C 0.000000 17 C 1.383820 0.000000 18 H 2.824685 2.824685 0.000000 19 H 1.081532 2.213154 3.508175 0.000000 20 H 2.213154 1.081532 3.508175 2.694237 0.000000 21 H 3.101594 3.101594 1.808671 4.049763 4.049763 22 O 2.258986 1.393982 2.074815 3.258628 2.113435 23 O 1.393982 2.258986 2.074815 2.113435 3.258628 21 22 23 21 H 0.000000 22 O 2.061277 0.000000 23 O 2.061277 2.283411 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 1.104824 -1.366464 0.285089 2 1 0 0.966053 -2.445452 0.237169 3 6 0 0.818543 -0.705685 1.465401 4 1 0 0.376821 -1.245070 2.299376 5 6 0 0.818543 0.705685 1.465401 6 1 0 0.376821 1.245070 2.299376 7 6 0 1.104824 1.366464 0.285089 8 1 0 0.966053 2.445452 0.237169 9 6 0 2.081282 0.778841 -0.712548 10 1 0 1.877655 1.171713 -1.717767 11 1 0 3.087167 1.140068 -0.457821 12 6 0 2.081282 -0.778841 -0.712548 13 1 0 1.877655 -1.171713 -1.717767 14 1 0 3.087167 -1.140068 -0.457821 15 6 0 -2.599124 0.000000 0.182461 16 6 0 -0.757780 0.691910 -0.883028 17 6 0 -0.757780 -0.691910 -0.883028 18 1 0 -3.469301 0.000000 -0.498635 19 1 0 -0.456783 1.347119 -1.689138 20 1 0 -0.456783 -1.347119 -1.689138 21 1 0 -2.924204 0.000000 1.225940 22 8 0 -1.792251 -1.141706 -0.064042 23 8 0 -1.792251 1.141706 -0.064042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9581118 0.9988459 0.9267251 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 649.3043018651 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 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) = -500.490543789 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 6.51D+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= 2.59D+01 8.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-01 8.85D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.79D-04 4.44D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.37D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.05D-10 2.90D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.61D-13 9.14D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.58 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. Calling FoFJK, ICntrl= 100127 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 -0.000006452 0.000003190 -0.000023016 2 1 0.000004141 0.000000783 -0.000007080 3 6 0.000014158 -0.000001681 0.000027249 4 1 -0.000000167 -0.000000186 0.000000508 5 6 0.000014157 0.000001681 0.000027248 6 1 -0.000000167 0.000000186 0.000000508 7 6 -0.000006452 -0.000003190 -0.000023016 8 1 0.000004141 -0.000000783 -0.000007080 9 6 -0.000004907 -0.000017211 -0.000000937 10 1 0.000000249 -0.000003508 0.000001841 11 1 -0.000001424 -0.000003036 0.000002033 12 6 -0.000004907 0.000017211 -0.000000938 13 1 0.000000248 0.000003508 0.000001841 14 1 -0.000001424 0.000003036 0.000002033 15 6 -0.000017830 -0.000000005 0.000560062 16 6 0.000294440 0.000071021 0.000128793 17 6 0.000294441 -0.000071020 0.000128793 18 1 0.000048853 0.000000000 0.000093008 19 1 -0.000011548 0.000016623 0.000009520 20 1 -0.000011548 -0.000016624 0.000009520 21 1 0.000047139 -0.000000001 0.000087127 22 8 -0.000327571 -0.000137245 -0.000509009 23 8 -0.000327571 0.000137251 -0.000509007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560062 RMS 0.000138671 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000256009 RMS 0.000053308 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03050 0.00064 0.00341 0.00347 0.00466 Eigenvalues --- 0.01312 0.01321 0.01419 0.01621 0.01930 Eigenvalues --- 0.02135 0.02347 0.02545 0.02928 0.02996 Eigenvalues --- 0.03516 0.04052 0.04220 0.04455 0.04634 Eigenvalues --- 0.04977 0.05234 0.05370 0.05410 0.07166 Eigenvalues --- 0.07387 0.08137 0.08397 0.08406 0.09061 Eigenvalues --- 0.09950 0.10481 0.10652 0.11550 0.11818 Eigenvalues --- 0.11900 0.13375 0.14289 0.18216 0.19581 Eigenvalues --- 0.24577 0.25591 0.26759 0.27884 0.28252 Eigenvalues --- 0.31281 0.31978 0.32378 0.32714 0.33173 Eigenvalues --- 0.33266 0.33713 0.34839 0.35392 0.35397 Eigenvalues --- 0.35824 0.35993 0.37055 0.37056 0.40408 Eigenvalues --- 0.42573 0.43434 0.44352 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D79 1 -0.56873 -0.56873 -0.17341 0.17341 -0.15453 D82 D30 D4 D37 D10 1 0.15453 -0.12065 0.12065 0.11487 -0.11487 RFO step: Lambda0=8.964215732D-08 Lambda=-7.17757535D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01367008 RMS(Int)= 0.00023585 Iteration 2 RMS(Cart)= 0.00028066 RMS(Int)= 0.00007003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R2 2.61283 0.00003 0.00000 0.00019 0.00018 2.61301 R3 2.86220 0.00000 0.00000 0.00001 0.00002 2.86223 R4 4.34588 -0.00001 0.00000 0.00183 0.00182 4.34771 R5 2.05413 0.00000 0.00000 0.00011 0.00011 2.05425 R6 2.66710 0.00002 0.00000 0.00011 0.00009 2.66719 R7 2.05413 0.00000 0.00000 0.00011 0.00011 2.05425 R8 2.61283 0.00003 0.00000 0.00019 0.00018 2.61301 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86220 0.00000 0.00000 0.00001 0.00002 2.86223 R11 4.34588 -0.00001 0.00000 0.00183 0.00182 4.34771 R12 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R13 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R14 2.94359 -0.00001 0.00000 -0.00006 -0.00002 2.94357 R15 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R16 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R17 2.08821 -0.00010 0.00000 -0.00070 -0.00070 2.08751 R18 2.06536 0.00007 0.00000 0.00090 0.00090 2.06626 R19 2.68268 0.00011 0.00000 0.00138 0.00137 2.68405 R20 2.68268 0.00011 0.00000 0.00138 0.00137 2.68405 R21 2.61504 0.00009 0.00000 -0.00064 -0.00065 2.61439 R22 2.04380 0.00000 0.00000 -0.00018 -0.00018 2.04361 R23 2.63424 0.00015 0.00000 -0.00171 -0.00171 2.63254 R24 2.04380 0.00000 0.00000 -0.00018 -0.00018 2.04361 R25 2.63424 0.00015 0.00000 -0.00171 -0.00171 2.63254 A1 2.07685 0.00001 0.00000 0.00008 0.00007 2.07691 A2 2.02372 0.00001 0.00000 -0.00005 -0.00003 2.02369 A3 1.73663 0.00000 0.00000 -0.00028 -0.00028 1.73635 A4 2.10639 -0.00001 0.00000 -0.00023 -0.00024 2.10615 A5 1.69686 0.00001 0.00000 0.00120 0.00122 1.69808 A6 1.64465 -0.00001 0.00000 -0.00049 -0.00051 1.64414 A7 2.09664 0.00000 0.00000 0.00004 0.00003 2.09667 A8 2.06907 0.00000 0.00000 -0.00012 -0.00011 2.06896 A9 2.09003 0.00000 0.00000 0.00018 0.00017 2.09020 A10 2.09003 0.00000 0.00000 0.00018 0.00017 2.09020 A11 2.06907 0.00000 0.00000 -0.00012 -0.00011 2.06896 A12 2.09664 0.00000 0.00000 0.00004 0.00003 2.09667 A13 2.07685 0.00001 0.00000 0.00008 0.00007 2.07691 A14 2.10639 -0.00001 0.00000 -0.00023 -0.00024 2.10615 A15 1.69686 0.00001 0.00000 0.00120 0.00122 1.69808 A16 2.02372 0.00001 0.00000 -0.00005 -0.00003 2.02369 A17 1.73663 0.00000 0.00000 -0.00028 -0.00028 1.73635 A18 1.64465 -0.00001 0.00000 -0.00049 -0.00051 1.64414 A19 1.92255 0.00000 0.00000 0.00014 0.00014 1.92269 A20 1.88595 0.00000 0.00000 0.00003 0.00003 1.88598 A21 1.96922 0.00001 0.00000 -0.00004 -0.00004 1.96918 A22 1.83830 0.00000 0.00000 -0.00004 -0.00004 1.83826 A23 1.93661 0.00000 0.00000 0.00004 0.00004 1.93665 A24 1.90580 0.00000 0.00000 -0.00014 -0.00014 1.90566 A25 1.96922 0.00001 0.00000 -0.00004 -0.00004 1.96918 A26 1.92255 0.00000 0.00000 0.00014 0.00014 1.92269 A27 1.88595 0.00000 0.00000 0.00003 0.00003 1.88598 A28 1.93661 0.00000 0.00000 0.00004 0.00004 1.93665 A29 1.90580 0.00000 0.00000 -0.00014 -0.00014 1.90566 A30 1.83830 0.00000 0.00000 -0.00004 -0.00004 1.83826 A31 1.93290 0.00002 0.00000 -0.00227 -0.00227 1.93063 A32 1.91830 -0.00007 0.00000 -0.00025 -0.00015 1.91815 A33 1.91830 -0.00007 0.00000 -0.00025 -0.00015 1.91815 A34 1.91223 0.00009 0.00000 -0.00020 -0.00011 1.91212 A35 1.91223 0.00009 0.00000 -0.00020 -0.00011 1.91212 A36 1.86878 -0.00005 0.00000 0.00336 0.00297 1.87176 A37 1.86849 0.00000 0.00000 -0.00008 -0.00008 1.86841 A38 1.54628 0.00001 0.00000 -0.00013 -0.00013 1.54614 A39 1.78030 0.00005 0.00000 0.00331 0.00339 1.78369 A40 2.22159 -0.00001 0.00000 -0.00058 -0.00056 2.22103 A41 1.89934 -0.00002 0.00000 0.00187 0.00174 1.90109 A42 2.03639 0.00000 0.00000 -0.00295 -0.00289 2.03350 A43 1.86849 0.00000 0.00000 -0.00008 -0.00008 1.86841 A44 1.54628 0.00001 0.00000 -0.00013 -0.00013 1.54614 A45 1.78030 0.00005 0.00000 0.00331 0.00339 1.78369 A46 2.22159 -0.00001 0.00000 -0.00058 -0.00056 2.22103 A47 1.89934 -0.00002 0.00000 0.00187 0.00174 1.90109 A48 2.03639 0.00000 0.00000 -0.00295 -0.00289 2.03350 A49 1.83828 0.00010 0.00000 0.00758 0.00711 1.84539 A50 1.83828 0.00010 0.00000 0.00758 0.00711 1.84539 D1 -0.09605 0.00000 0.00000 0.00067 0.00067 -0.09538 D2 -2.98753 0.00000 0.00000 0.00022 0.00022 -2.98731 D3 -2.81172 0.00000 0.00000 0.00122 0.00121 -2.81051 D4 0.57998 0.00000 0.00000 0.00076 0.00076 0.58074 D5 1.73826 0.00000 0.00000 0.00109 0.00111 1.73936 D6 -1.15323 0.00000 0.00000 0.00064 0.00066 -1.15257 D7 3.00565 0.00000 0.00000 -0.00025 -0.00024 3.00541 D8 0.83089 0.00000 0.00000 -0.00038 -0.00038 0.83051 D9 -1.16873 0.00000 0.00000 -0.00042 -0.00042 -1.16915 D10 -0.54953 0.00000 0.00000 -0.00074 -0.00074 -0.55027 D11 -2.72429 0.00000 0.00000 -0.00087 -0.00087 -2.72516 D12 1.55927 -0.00001 0.00000 -0.00092 -0.00092 1.55836 D13 1.21295 0.00001 0.00000 0.00033 0.00034 1.21329 D14 -0.96181 0.00000 0.00000 0.00020 0.00020 -0.96161 D15 -2.96143 0.00000 0.00000 0.00016 0.00016 -2.96127 D16 3.11074 0.00001 0.00000 -0.00003 -0.00006 3.11068 D17 -0.92478 0.00000 0.00000 -0.00072 -0.00072 -0.92551 D18 1.11716 0.00001 0.00000 -0.00351 -0.00344 1.11372 D19 0.99706 0.00000 0.00000 -0.00038 -0.00040 0.99666 D20 -3.03847 -0.00001 0.00000 -0.00106 -0.00106 -3.03953 D21 -0.99652 0.00000 0.00000 -0.00385 -0.00378 -1.00030 D22 -1.12671 0.00001 0.00000 -0.00024 -0.00026 -1.12697 D23 1.12095 0.00000 0.00000 -0.00093 -0.00092 1.12003 D24 -3.12029 0.00001 0.00000 -0.00372 -0.00363 -3.12392 D25 2.89245 0.00000 0.00000 0.00043 0.00043 2.89288 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89245 0.00000 0.00000 -0.00043 -0.00043 -2.89288 D29 2.98753 0.00000 0.00000 -0.00022 -0.00022 2.98731 D30 -0.57998 0.00000 0.00000 -0.00076 -0.00076 -0.58074 D31 1.15323 0.00000 0.00000 -0.00064 -0.00066 1.15257 D32 0.09605 0.00000 0.00000 -0.00067 -0.00067 0.09538 D33 2.81172 0.00000 0.00000 -0.00122 -0.00121 2.81051 D34 -1.73826 0.00000 0.00000 -0.00109 -0.00111 -1.73936 D35 2.72429 0.00000 0.00000 0.00087 0.00087 2.72516 D36 -1.55927 0.00001 0.00000 0.00092 0.00092 -1.55836 D37 0.54953 0.00000 0.00000 0.00074 0.00074 0.55027 D38 -0.83089 0.00000 0.00000 0.00038 0.00038 -0.83051 D39 1.16873 0.00000 0.00000 0.00042 0.00042 1.16915 D40 -3.00565 0.00000 0.00000 0.00025 0.00024 -3.00541 D41 0.96181 0.00000 0.00000 -0.00020 -0.00020 0.96161 D42 2.96143 0.00000 0.00000 -0.00016 -0.00016 2.96127 D43 -1.21295 -0.00001 0.00000 -0.00033 -0.00034 -1.21329 D44 -0.99706 0.00000 0.00000 0.00038 0.00040 -0.99666 D45 3.03847 0.00001 0.00000 0.00106 0.00106 3.03953 D46 0.99652 0.00000 0.00000 0.00385 0.00378 1.00030 D47 -3.11074 -0.00001 0.00000 0.00003 0.00006 -3.11068 D48 0.92478 0.00000 0.00000 0.00072 0.00072 0.92551 D49 -1.11716 -0.00001 0.00000 0.00351 0.00344 -1.11372 D50 1.12671 -0.00001 0.00000 0.00024 0.00025 1.12697 D51 -1.12095 0.00000 0.00000 0.00093 0.00092 -1.12003 D52 3.12029 -0.00001 0.00000 0.00372 0.00363 3.12392 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16706 0.00000 0.00000 0.00019 0.00019 2.16725 D55 -2.09744 0.00000 0.00000 0.00008 0.00009 -2.09736 D56 -2.16706 0.00000 0.00000 -0.00019 -0.00019 -2.16725 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01868 0.00000 0.00000 -0.00010 -0.00010 2.01858 D59 2.09744 0.00000 0.00000 -0.00008 -0.00009 2.09736 D60 -2.01868 0.00000 0.00000 0.00010 0.00010 -2.01858 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.71716 0.00009 0.00000 0.05147 0.05141 1.76857 D63 -2.43833 0.00013 0.00000 0.04835 0.04841 -2.38993 D64 -0.36589 0.00026 0.00000 0.04993 0.04992 -0.31597 D65 -1.71716 -0.00009 0.00000 -0.05147 -0.05141 -1.76857 D66 2.43833 -0.00013 0.00000 -0.04835 -0.04841 2.38993 D67 0.36589 -0.00026 0.00000 -0.04993 -0.04992 0.31597 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.77357 -0.00001 0.00000 0.00051 0.00051 -1.77306 D70 1.91180 0.00005 0.00000 0.00459 0.00464 1.91643 D71 1.77357 0.00001 0.00000 -0.00051 -0.00051 1.77306 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.59781 0.00006 0.00000 0.00408 0.00413 -2.59369 D74 -1.91180 -0.00005 0.00000 -0.00459 -0.00464 -1.91643 D75 2.59781 -0.00006 0.00000 -0.00408 -0.00413 2.59369 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.19725 0.00014 0.00000 0.02829 0.02836 -2.16890 D78 -0.22658 0.00015 0.00000 0.03042 0.03049 -0.19609 D79 2.43627 0.00009 0.00000 0.02746 0.02749 2.46376 D80 2.19725 -0.00014 0.00000 -0.02829 -0.02836 2.16890 D81 0.22658 -0.00015 0.00000 -0.03042 -0.03049 0.19609 D82 -2.43627 -0.00009 0.00000 -0.02746 -0.02749 -2.46376 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.091092 0.001800 NO RMS Displacement 0.013659 0.001200 NO Predicted change in Energy=-3.657093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.224189 1.988450 0.067219 2 1 0 -3.361615 0.909494 0.014934 3 6 0 -3.545447 2.649133 1.238663 4 1 0 -4.011374 2.109549 2.059309 5 6 0 -3.545453 4.060552 1.238673 6 1 0 -4.011383 4.600121 2.059327 7 6 0 -3.224200 4.721254 0.067238 8 1 0 -3.361634 5.800209 0.014968 9 6 0 -2.217771 4.133697 -0.900216 10 1 0 -2.390486 4.526626 -1.911197 11 1 0 -1.220085 4.494787 -0.614858 12 6 0 -2.217765 2.576028 -0.900227 13 1 0 -2.390476 2.183112 -1.911213 14 1 0 -1.220076 2.214942 -0.614874 15 6 0 -6.913825 3.354839 -0.119554 16 6 0 -5.050367 4.046591 -1.158811 17 6 0 -5.050361 2.663116 -1.158821 18 1 0 -7.795033 3.354840 -0.785700 19 1 0 -4.723925 4.701267 -1.955262 20 1 0 -4.723914 2.008453 -1.955281 21 1 0 -7.223835 3.354830 0.928996 22 8 0 -6.112123 2.211302 -0.378311 23 8 0 -6.112132 4.498385 -0.378295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088929 0.000000 3 C 1.382748 2.134866 0.000000 4 H 2.145402 2.458005 1.087060 0.000000 5 C 2.401899 3.385336 1.411418 2.167242 0.000000 6 H 3.377721 4.268779 2.167242 2.490573 1.087060 7 C 2.732804 3.814595 2.401899 3.377721 1.382748 8 H 3.814595 4.890716 3.385336 4.268779 2.134866 9 C 2.559471 3.541379 2.922578 4.009112 2.518519 10 H 3.324384 4.211498 3.844546 4.922851 3.387160 11 H 3.280760 4.223400 3.499898 4.542227 3.005241 12 C 1.514626 2.218839 2.518519 3.491918 2.922578 13 H 2.155728 2.505045 3.387160 4.289262 3.844546 14 H 2.129089 2.585931 3.005241 3.867002 3.499898 15 C 3.938948 4.314626 3.699830 3.836980 3.699830 16 C 3.012311 3.751125 3.156827 3.897171 2.830705 17 C 2.300707 2.702731 2.830705 3.426703 3.156827 18 H 4.846349 5.126005 4.759732 4.894988 4.759732 19 H 3.701218 4.484986 3.975075 4.831306 3.464179 20 H 2.517952 2.635397 3.464179 4.078587 3.975075 21 H 4.313562 4.661751 3.758249 3.626050 3.758249 22 O 2.930583 3.068329 3.064984 3.219549 3.552767 23 O 3.852073 4.538735 3.552767 4.007698 3.064984 6 7 8 9 10 6 H 0.000000 7 C 2.145402 0.000000 8 H 2.458005 1.088929 0.000000 9 C 3.491918 1.514626 2.218839 0.000000 10 H 4.289262 2.155728 2.505045 1.098319 0.000000 11 H 3.867002 2.129089 2.585931 1.098723 1.746810 12 C 4.009112 2.559471 3.541379 1.557669 2.203798 13 H 4.922851 3.324384 4.211498 2.203798 2.343515 14 H 4.542227 3.280760 4.223400 2.181383 2.897273 15 C 3.836980 3.938948 4.314626 4.823793 5.004364 16 C 3.426703 2.300707 2.702731 2.845709 2.805617 17 C 3.897171 3.012311 3.751125 3.202039 3.333719 18 H 4.894988 4.846349 5.126005 5.632547 5.643488 19 H 4.078587 2.517952 2.635397 2.777781 2.340380 20 H 4.831306 3.701218 4.484986 3.451170 3.433370 21 H 3.626050 4.313562 4.661751 5.386402 5.727221 22 O 4.007698 3.852073 4.538735 4.374239 4.643387 23 O 3.219549 2.930583 3.068329 3.946067 4.025076 11 12 13 14 15 11 H 0.000000 12 C 2.181383 0.000000 13 H 2.897273 1.098319 0.000000 14 H 2.279844 1.098723 1.746810 0.000000 15 C 5.827819 4.823793 5.004364 5.827819 0.000000 16 C 3.894589 3.202039 3.333719 4.280412 2.243000 17 C 4.280412 2.845709 2.805617 3.894589 2.243000 18 H 6.675223 5.632547 5.643488 6.675223 1.104662 19 H 3.757154 3.451170 3.433370 4.500600 3.158853 20 H 4.500600 2.777781 2.340380 3.757154 3.158853 21 H 6.303015 5.386402 5.727221 6.303015 1.093418 22 O 5.403914 3.946067 4.025076 4.897764 1.420337 23 O 4.897764 4.374239 4.643387 5.403914 1.420337 16 17 18 19 20 16 C 0.000000 17 C 1.383475 0.000000 18 H 2.854982 2.854982 0.000000 19 H 1.081434 2.212451 3.551400 0.000000 20 H 2.212451 1.081434 3.551400 2.692814 0.000000 21 H 3.092157 3.092157 1.807332 4.047393 4.047393 22 O 2.259378 1.393079 2.075050 3.257882 2.110712 23 O 1.393079 2.259378 2.075050 2.110712 3.257882 21 22 23 21 H 0.000000 22 O 2.062186 0.000000 23 O 2.062186 2.287083 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C9H12O2)] New FWG=CS [SG(C1H2),X(C8H10O2)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286560 -1.103229 -1.366402 2 1 0 -0.238104 -0.964406 -2.445358 3 6 0 -1.466439 -0.814502 -0.705709 4 1 0 -2.299663 -0.371453 -1.245286 5 6 0 -1.466439 -0.814502 0.705709 6 1 0 -2.299663 -0.371453 1.245286 7 6 0 -0.286560 -1.103229 1.366402 8 1 0 -0.238104 -0.964406 2.445358 9 6 0 0.708360 -2.082509 0.778834 10 1 0 1.714178 -1.881895 1.171757 11 1 0 0.450712 -3.087708 1.139922 12 6 0 0.708360 -2.082509 -0.778834 13 1 0 1.714178 -1.881895 -1.171757 14 1 0 0.450712 -3.087708 -1.139922 15 6 0 -0.201914 2.590155 0.000000 16 6 0 0.888498 0.756157 0.691738 17 6 0 0.888498 0.756157 -0.691738 18 1 0 0.439601 3.489454 0.000000 19 1 0 1.693679 0.451869 1.346407 20 1 0 1.693679 0.451869 -1.346407 21 1 0 -1.258639 2.871041 0.000000 22 8 0 0.078913 1.795923 -1.143542 23 8 0 0.078913 1.795923 1.143542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545141 0.9990566 0.9273035 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 649.1870468230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 7.67D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.499877 -0.499877 0.500123 0.500123 Ang=-120.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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") 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 symmetry-blocked form, NReq=241976939. 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) = -500.490584585 A.U. after 11 cycles NFock= 11 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 symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 1.28D+02 6.25D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 3.92D+01 1.37D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 7.62D-01 9.14D-02. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 5.99D-03 1.11D-02. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 2.70D-05 6.60D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 4.62D-08 2.41D-05. 11 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 5.11D-11 9.28D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 5.37D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 266 with 42 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 -0.000000180 0.000000246 -0.000003937 2 1 0.000001326 0.000000384 -0.000002438 3 6 0.000006096 -0.000000683 0.000005257 4 1 0.000000880 -0.000000006 -0.000000130 5 6 0.000006096 0.000000683 0.000005257 6 1 0.000000880 0.000000006 -0.000000130 7 6 -0.000000180 -0.000000246 -0.000003937 8 1 0.000001326 -0.000000384 -0.000002438 9 6 -0.000002257 -0.000005637 -0.000001515 10 1 -0.000000628 -0.000001136 -0.000000014 11 1 -0.000000796 -0.000000646 -0.000000647 12 6 -0.000002258 0.000005637 -0.000001515 13 1 -0.000000628 0.000001136 -0.000000014 14 1 -0.000000796 0.000000646 -0.000000647 15 6 0.000025486 -0.000000001 0.000117601 16 6 0.000064366 0.000023412 0.000020027 17 6 0.000064366 -0.000023412 0.000020026 18 1 0.000027209 0.000000000 0.000012567 19 1 -0.000004410 0.000003811 0.000002409 20 1 -0.000004410 -0.000003811 0.000002409 21 1 0.000004747 0.000000000 0.000021918 22 8 -0.000093119 -0.000031542 -0.000095055 23 8 -0.000093119 0.000031543 -0.000095054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117601 RMS 0.000030410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051741 RMS 0.000011495 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03049 0.00063 0.00235 0.00348 0.00461 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02539 0.02916 0.02990 Eigenvalues --- 0.03514 0.04053 0.04217 0.04451 0.04633 Eigenvalues --- 0.04971 0.05218 0.05370 0.05408 0.07164 Eigenvalues --- 0.07386 0.08134 0.08404 0.08433 0.09060 Eigenvalues --- 0.09930 0.10479 0.10640 0.11612 0.11816 Eigenvalues --- 0.11896 0.13294 0.14276 0.18204 0.19499 Eigenvalues --- 0.24547 0.25587 0.26771 0.27951 0.28342 Eigenvalues --- 0.31335 0.31974 0.32374 0.32929 0.33197 Eigenvalues --- 0.33253 0.33675 0.34762 0.35392 0.35397 Eigenvalues --- 0.35808 0.35979 0.37087 0.37089 0.40545 Eigenvalues --- 0.42549 0.43448 0.44323 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56927 -0.56927 0.17316 -0.17316 -0.15298 D82 D4 D30 D37 D10 1 0.15298 0.12046 -0.12046 0.11469 -0.11469 RFO step: Lambda0=4.161448250D-09 Lambda=-3.60331131D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00361097 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 ClnCor: largest displacement from symmetrization is 3.88D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61301 0.00001 0.00000 0.00004 0.00004 2.61306 R3 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R4 4.34771 0.00000 0.00000 0.00058 0.00058 4.34828 R5 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R6 2.66719 0.00001 0.00000 0.00003 0.00003 2.66722 R7 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R8 2.61301 0.00001 0.00000 0.00004 0.00004 2.61306 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34771 0.00000 0.00000 0.00058 0.00058 4.34828 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94357 0.00000 0.00000 -0.00002 -0.00001 2.94355 R15 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.08751 -0.00003 0.00000 -0.00024 -0.00024 2.08727 R18 2.06626 0.00002 0.00000 0.00027 0.00027 2.06653 R19 2.68405 0.00001 0.00000 0.00033 0.00033 2.68438 R20 2.68405 0.00001 0.00000 0.00033 0.00033 2.68438 R21 2.61439 0.00003 0.00000 -0.00013 -0.00013 2.61426 R22 2.04361 0.00000 0.00000 -0.00005 -0.00005 2.04356 R23 2.63254 0.00004 0.00000 -0.00039 -0.00039 2.63215 R24 2.04361 0.00000 0.00000 -0.00005 -0.00005 2.04356 R25 2.63254 0.00004 0.00000 -0.00039 -0.00039 2.63215 A1 2.07691 0.00000 0.00000 0.00003 0.00003 2.07695 A2 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A3 1.73635 0.00000 0.00000 -0.00008 -0.00008 1.73627 A4 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10608 A5 1.69808 0.00001 0.00000 0.00039 0.00039 1.69846 A6 1.64414 0.00000 0.00000 -0.00019 -0.00019 1.64395 A7 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A8 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A9 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A10 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A11 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A12 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A13 2.07691 0.00000 0.00000 0.00003 0.00003 2.07695 A14 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10608 A15 1.69808 0.00001 0.00000 0.00039 0.00039 1.69846 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A17 1.73635 0.00000 0.00000 -0.00008 -0.00008 1.73627 A18 1.64414 0.00000 0.00000 -0.00019 -0.00019 1.64395 A19 1.92269 0.00000 0.00000 0.00004 0.00004 1.92274 A20 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A21 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96918 A22 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A24 1.90566 0.00000 0.00000 -0.00004 -0.00004 1.90562 A25 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96918 A26 1.92269 0.00000 0.00000 0.00004 0.00004 1.92274 A27 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A28 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A29 1.90566 0.00000 0.00000 -0.00004 -0.00004 1.90562 A30 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.93063 0.00001 0.00000 -0.00055 -0.00055 1.93008 A32 1.91815 -0.00003 0.00000 -0.00019 -0.00018 1.91796 A33 1.91815 -0.00003 0.00000 -0.00019 -0.00018 1.91796 A34 1.91212 0.00002 0.00000 0.00007 0.00008 1.91220 A35 1.91212 0.00002 0.00000 0.00007 0.00008 1.91220 A36 1.87176 0.00001 0.00000 0.00083 0.00080 1.87255 A37 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A38 1.54614 0.00000 0.00000 -0.00008 -0.00008 1.54606 A39 1.78369 0.00001 0.00000 0.00106 0.00107 1.78476 A40 2.22103 0.00000 0.00000 -0.00014 -0.00013 2.22090 A41 1.90109 0.00000 0.00000 0.00045 0.00044 1.90153 A42 2.03350 0.00000 0.00000 -0.00081 -0.00081 2.03269 A43 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A44 1.54614 0.00000 0.00000 -0.00008 -0.00008 1.54606 A45 1.78369 0.00001 0.00000 0.00106 0.00107 1.78476 A46 2.22103 0.00000 0.00000 -0.00014 -0.00013 2.22090 A47 1.90109 0.00000 0.00000 0.00045 0.00044 1.90153 A48 2.03350 0.00000 0.00000 -0.00081 -0.00081 2.03269 A49 1.84539 0.00001 0.00000 0.00175 0.00172 1.84711 A50 1.84539 0.00001 0.00000 0.00175 0.00172 1.84711 D1 -0.09538 0.00000 0.00000 0.00017 0.00017 -0.09521 D2 -2.98731 0.00000 0.00000 0.00006 0.00006 -2.98725 D3 -2.81051 0.00000 0.00000 0.00031 0.00031 -2.81020 D4 0.58074 0.00000 0.00000 0.00020 0.00020 0.58095 D5 1.73936 0.00000 0.00000 0.00031 0.00032 1.73968 D6 -1.15257 0.00000 0.00000 0.00021 0.00021 -1.15236 D7 3.00541 0.00000 0.00000 -0.00007 -0.00007 3.00534 D8 0.83051 0.00000 0.00000 -0.00012 -0.00012 0.83040 D9 -1.16915 0.00000 0.00000 -0.00012 -0.00012 -1.16927 D10 -0.55027 0.00000 0.00000 -0.00020 -0.00020 -0.55046 D11 -2.72516 0.00000 0.00000 -0.00024 -0.00024 -2.72541 D12 1.55836 0.00000 0.00000 -0.00025 -0.00025 1.55811 D13 1.21329 0.00000 0.00000 0.00012 0.00012 1.21341 D14 -0.96161 0.00000 0.00000 0.00008 0.00008 -0.96153 D15 -2.96127 0.00000 0.00000 0.00007 0.00007 -2.96120 D16 3.11068 0.00000 0.00000 -0.00002 -0.00002 3.11066 D17 -0.92551 0.00000 0.00000 -0.00020 -0.00020 -0.92571 D18 1.11372 0.00000 0.00000 -0.00097 -0.00096 1.11276 D19 0.99666 0.00000 0.00000 -0.00014 -0.00014 0.99652 D20 -3.03953 0.00000 0.00000 -0.00032 -0.00032 -3.03984 D21 -1.00030 0.00000 0.00000 -0.00109 -0.00108 -1.00138 D22 -1.12697 0.00000 0.00000 -0.00008 -0.00008 -1.12705 D23 1.12003 0.00000 0.00000 -0.00027 -0.00026 1.11977 D24 -3.12392 0.00000 0.00000 -0.00103 -0.00103 -3.12495 D25 2.89288 0.00000 0.00000 0.00010 0.00010 2.89298 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89288 0.00000 0.00000 -0.00010 -0.00010 -2.89298 D29 2.98731 0.00000 0.00000 -0.00006 -0.00006 2.98725 D30 -0.58074 0.00000 0.00000 -0.00020 -0.00020 -0.58095 D31 1.15257 0.00000 0.00000 -0.00021 -0.00021 1.15236 D32 0.09538 0.00000 0.00000 -0.00017 -0.00017 0.09521 D33 2.81051 0.00000 0.00000 -0.00031 -0.00031 2.81020 D34 -1.73936 0.00000 0.00000 -0.00031 -0.00032 -1.73968 D35 2.72516 0.00000 0.00000 0.00024 0.00024 2.72541 D36 -1.55836 0.00000 0.00000 0.00025 0.00025 -1.55811 D37 0.55027 0.00000 0.00000 0.00020 0.00020 0.55046 D38 -0.83051 0.00000 0.00000 0.00012 0.00012 -0.83040 D39 1.16915 0.00000 0.00000 0.00012 0.00012 1.16927 D40 -3.00541 0.00000 0.00000 0.00007 0.00007 -3.00534 D41 0.96161 0.00000 0.00000 -0.00008 -0.00008 0.96153 D42 2.96127 0.00000 0.00000 -0.00007 -0.00007 2.96120 D43 -1.21329 0.00000 0.00000 -0.00012 -0.00012 -1.21341 D44 -0.99666 0.00000 0.00000 0.00014 0.00014 -0.99652 D45 3.03953 0.00000 0.00000 0.00032 0.00032 3.03984 D46 1.00030 0.00000 0.00000 0.00109 0.00108 1.00138 D47 -3.11068 0.00000 0.00000 0.00002 0.00002 -3.11066 D48 0.92551 0.00000 0.00000 0.00020 0.00020 0.92571 D49 -1.11372 0.00000 0.00000 0.00097 0.00096 -1.11276 D50 1.12697 0.00000 0.00000 0.00008 0.00008 1.12705 D51 -1.12003 0.00000 0.00000 0.00027 0.00026 -1.11977 D52 3.12392 0.00000 0.00000 0.00103 0.00103 3.12495 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16725 0.00000 0.00000 0.00006 0.00006 2.16731 D55 -2.09736 0.00000 0.00000 0.00004 0.00004 -2.09732 D56 -2.16725 0.00000 0.00000 -0.00006 -0.00006 -2.16731 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01858 0.00000 0.00000 -0.00003 -0.00003 2.01855 D59 2.09736 0.00000 0.00000 -0.00004 -0.00004 2.09732 D60 -2.01858 0.00000 0.00000 0.00003 0.00003 -2.01855 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.76857 0.00001 0.00000 0.01381 0.01381 1.78237 D63 -2.38993 0.00002 0.00000 0.01306 0.01306 -2.37687 D64 -0.31597 0.00005 0.00000 0.01366 0.01366 -0.30231 D65 -1.76857 -0.00001 0.00000 -0.01381 -0.01381 -1.78237 D66 2.38993 -0.00002 0.00000 -0.01306 -0.01306 2.37687 D67 0.31597 -0.00005 0.00000 -0.01366 -0.01366 0.30231 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.77306 0.00000 0.00000 0.00020 0.00020 -1.77286 D70 1.91643 0.00001 0.00000 0.00141 0.00141 1.91785 D71 1.77306 0.00000 0.00000 -0.00020 -0.00020 1.77286 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.59369 0.00002 0.00000 0.00121 0.00121 -2.59247 D74 -1.91643 -0.00001 0.00000 -0.00141 -0.00141 -1.91785 D75 2.59369 -0.00002 0.00000 -0.00121 -0.00121 2.59247 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.16890 0.00003 0.00000 0.00775 0.00775 -2.16115 D78 -0.19609 0.00003 0.00000 0.00838 0.00838 -0.18770 D79 2.46376 0.00002 0.00000 0.00750 0.00750 2.47126 D80 2.16890 -0.00003 0.00000 -0.00775 -0.00775 2.16115 D81 0.19609 -0.00003 0.00000 -0.00838 -0.00838 0.18770 D82 -2.46376 -0.00002 0.00000 -0.00750 -0.00750 -2.47126 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.024473 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-1.799571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225219 1.988459 0.067001 2 1 0 -3.362625 0.909513 0.014495 3 6 0 -3.547713 2.649126 1.238142 4 1 0 -4.014413 2.109496 2.058341 5 6 0 -3.547719 4.060559 1.238152 6 1 0 -4.014422 4.600174 2.058359 7 6 0 -3.225230 4.721245 0.067020 8 1 0 -3.362644 5.800191 0.014529 9 6 0 -2.217578 4.133693 -0.899170 10 1 0 -2.388953 4.526636 -1.910375 11 1 0 -1.220249 4.494744 -0.612515 12 6 0 -2.217572 2.576032 -0.899181 13 1 0 -2.388944 2.183102 -1.910392 14 1 0 -1.220240 2.214985 -0.612531 15 6 0 -6.911962 3.354839 -0.117224 16 6 0 -5.049816 4.046556 -1.161938 17 6 0 -5.049810 2.663151 -1.161948 18 1 0 -7.800437 3.354840 -0.773434 19 1 0 -4.721997 4.701099 -1.957893 20 1 0 -4.721987 2.008621 -1.957912 21 1 0 -7.210884 3.354830 0.934689 22 8 0 -6.113521 2.210826 -0.384765 23 8 0 -6.113530 4.498861 -0.384749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382771 2.134906 0.000000 4 H 2.145440 2.458067 1.087077 0.000000 5 C 2.401916 3.385364 1.411433 2.167294 0.000000 6 H 3.377781 4.268864 2.167294 2.490678 1.087077 7 C 2.732786 3.814569 2.401916 3.377781 1.382771 8 H 3.814569 4.890678 3.385364 4.268864 2.134906 9 C 2.559464 3.541364 2.922551 4.009098 2.518486 10 H 3.324410 4.211501 3.844598 4.922946 3.387210 11 H 3.280718 4.223363 3.499761 4.542052 3.005096 12 C 1.514630 2.218837 2.518486 3.491881 2.922551 13 H 2.155765 2.505049 3.387210 4.289336 3.844598 14 H 2.129089 2.585968 3.005096 3.866793 3.499761 15 C 3.936116 4.312165 3.695026 3.831417 3.695026 16 C 3.012508 3.751219 3.157453 3.898007 2.831417 17 C 2.301012 2.702935 2.831417 3.427659 3.157453 18 H 4.848294 5.127830 4.757114 4.889153 4.757114 19 H 3.701211 4.484901 3.975447 4.831897 3.464669 20 H 2.518133 2.635583 3.464669 4.079354 3.975447 21 H 4.301788 4.651391 3.742850 3.609831 3.742850 22 O 2.931865 3.069244 3.067459 3.222622 3.555097 23 O 3.853380 4.539857 3.555097 4.010493 3.067459 6 7 8 9 10 6 H 0.000000 7 C 2.145440 0.000000 8 H 2.458067 1.088927 0.000000 9 C 3.491881 1.514630 2.218837 0.000000 10 H 4.289336 2.155765 2.505049 1.098321 0.000000 11 H 3.866793 2.129089 2.585968 1.098724 1.746805 12 C 4.009098 2.559464 3.541364 1.557662 2.203802 13 H 4.922946 3.324410 4.211501 2.203802 2.343534 14 H 4.542052 3.280718 4.223363 2.181350 2.897244 15 C 3.831417 3.936116 4.312165 4.822375 5.004609 16 C 3.427659 2.301012 2.702935 2.845736 2.805499 17 C 3.898007 3.012508 3.751219 3.202044 3.333599 18 H 4.889153 4.848294 5.127830 5.638328 5.652424 19 H 4.079354 2.518133 2.635583 2.777582 2.340041 20 H 4.831897 3.701211 4.484901 3.450932 3.433031 21 H 3.609831 4.301788 4.651391 5.376130 5.720012 22 O 4.010493 3.853380 4.539857 4.374975 4.643583 23 O 3.222622 2.931865 3.069244 3.946697 4.025019 11 12 13 14 15 11 H 0.000000 12 C 2.181350 0.000000 13 H 2.897244 1.098321 0.000000 14 H 2.279759 1.098724 1.746805 0.000000 15 C 5.825830 4.822375 5.004609 5.825830 0.000000 16 C 3.894653 3.202044 3.333599 4.280438 2.244435 17 C 4.280438 2.845736 2.805499 3.894653 2.244435 18 H 6.680131 5.638328 5.652424 6.680131 1.104536 19 H 3.756976 3.450932 3.433031 4.500341 3.161713 20 H 4.500341 2.777582 2.340041 3.756976 3.161713 21 H 6.291340 5.376130 5.720012 6.291340 1.093561 22 O 5.404837 3.946697 4.025019 4.898581 1.420511 23 O 4.898581 4.374975 4.643583 5.404837 1.420511 16 17 18 19 20 16 C 0.000000 17 C 1.383404 0.000000 18 H 2.862748 2.862748 0.000000 19 H 1.081405 2.212289 3.562604 0.000000 20 H 2.212289 1.081405 3.562604 2.692478 0.000000 21 H 3.089425 3.089425 1.807003 4.046484 4.046484 22 O 2.259506 1.392872 2.074974 3.257688 2.109987 23 O 1.392872 2.259506 2.074974 2.109987 3.257688 21 22 23 21 H 0.000000 22 O 2.062501 0.000000 23 O 2.062501 2.288035 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286932 -1.102857 -1.366393 2 1 0 -0.238347 -0.964015 -2.445339 3 6 0 -1.466733 -0.813666 -0.705717 4 1 0 -2.299826 -0.370384 -1.245339 5 6 0 -1.466733 -0.813666 0.705717 6 1 0 -2.299826 -0.370384 1.245339 7 6 0 -0.286932 -1.102857 1.366393 8 1 0 -0.238347 -0.964015 2.445339 9 6 0 0.707408 -2.082735 0.778831 10 1 0 1.713356 -1.882788 1.171767 11 1 0 0.449119 -3.087785 1.139879 12 6 0 0.707408 -2.082735 -0.778831 13 1 0 1.713356 -1.882788 -1.171767 14 1 0 0.449119 -3.087785 -1.139879 15 6 0 -0.207197 2.587620 0.000000 16 6 0 0.889848 0.755810 0.691702 17 6 0 0.889848 0.755810 -0.691702 18 1 0 0.423585 3.494326 0.000000 19 1 0 1.694774 0.450665 1.346239 20 1 0 1.694774 0.450665 -1.346239 21 1 0 -1.267154 2.856627 0.000000 22 8 0 0.082845 1.797082 -1.144017 23 8 0 0.082845 1.797082 1.144017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534909 0.9990713 0.9274372 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 649.1503624429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 7.68D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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") 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 symmetry-blocked form, NReq=241976939. 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) = -500.490586528 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 1.28D+02 6.26D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 3.93D+01 1.38D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 7.62D-01 9.11D-02. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 5.98D-03 1.12D-02. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 2.70D-05 6.48D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 4.62D-08 2.41D-05. 11 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 5.12D-11 9.31D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 5.43D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.38D-15 Solved reduced A of dimension 266 with 42 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 -0.000000047 0.000000092 -0.000000567 2 1 0.000000294 0.000000030 -0.000000563 3 6 0.000001434 0.000000063 0.000000082 4 1 0.000001272 0.000000030 -0.000000067 5 6 0.000001434 -0.000000063 0.000000082 6 1 0.000001272 -0.000000030 -0.000000067 7 6 -0.000000047 -0.000000092 -0.000000567 8 1 0.000000294 -0.000000030 -0.000000563 9 6 -0.000000535 -0.000000352 -0.000001221 10 1 -0.000000814 -0.000000076 -0.000000836 11 1 -0.000000198 -0.000000019 -0.000001560 12 6 -0.000000535 0.000000352 -0.000001221 13 1 -0.000000814 0.000000076 -0.000000836 14 1 -0.000000198 0.000000019 -0.000001560 15 6 0.000001812 0.000000000 0.000008741 16 6 0.000003890 0.000001625 0.000001367 17 6 0.000003890 -0.000001625 0.000001367 18 1 0.000002006 0.000000000 0.000002404 19 1 -0.000001193 0.000000221 0.000000465 20 1 -0.000001193 -0.000000221 0.000000465 21 1 0.000000959 0.000000000 0.000003075 22 8 -0.000006491 -0.000002051 -0.000004210 23 8 -0.000006491 0.000002051 -0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008741 RMS 0.000002054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003092 RMS 0.000000750 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02913 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11629 0.11816 Eigenvalues --- 0.11895 0.13272 0.14273 0.18201 0.19477 Eigenvalues --- 0.24540 0.25586 0.26776 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34741 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56943 -0.56943 0.17308 -0.17308 -0.15256 D82 D4 D30 D37 D10 1 0.15256 0.12040 -0.12040 0.11464 -0.11464 RFO step: Lambda0=2.125821741D-11 Lambda=-1.29656322D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022629 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R18 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R19 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R20 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R21 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 A1 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A2 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A3 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A4 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A5 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A6 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A12 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A13 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A14 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A15 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A16 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A18 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.93008 0.00000 0.00000 -0.00003 -0.00003 1.93005 A32 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A33 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A34 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A35 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A36 1.87255 0.00000 0.00000 0.00005 0.00005 1.87260 A37 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A38 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A39 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A40 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A42 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A43 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A44 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A45 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A46 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A47 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A48 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A49 1.84711 0.00000 0.00000 0.00011 0.00011 1.84721 A50 1.84711 0.00000 0.00000 0.00011 0.00011 1.84721 D1 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D2 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98724 D3 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D4 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D5 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D6 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D7 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D8 0.83040 0.00000 0.00000 -0.00001 -0.00001 0.83039 D9 -1.16927 0.00000 0.00000 -0.00001 -0.00001 -1.16928 D10 -0.55046 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D11 -2.72541 0.00000 0.00000 -0.00002 -0.00002 -2.72542 D12 1.55811 0.00000 0.00000 -0.00002 -0.00002 1.55809 D13 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D14 -0.96153 0.00000 0.00000 0.00001 0.00001 -0.96153 D15 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96120 D16 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D17 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D18 1.11276 0.00000 0.00000 -0.00006 -0.00006 1.11270 D19 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D20 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D21 -1.00138 0.00000 0.00000 -0.00007 -0.00007 -1.00145 D22 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D23 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D24 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D25 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D29 2.98725 0.00000 0.00000 0.00000 0.00000 2.98724 D30 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D31 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D32 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D33 2.81020 0.00000 0.00000 -0.00002 -0.00002 2.81018 D34 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D35 2.72541 0.00000 0.00000 0.00002 0.00002 2.72542 D36 -1.55811 0.00000 0.00000 0.00002 0.00002 -1.55809 D37 0.55046 0.00000 0.00000 0.00001 0.00001 0.55048 D38 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D39 1.16927 0.00000 0.00000 0.00001 0.00001 1.16928 D40 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D41 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D42 2.96120 0.00000 0.00000 -0.00001 -0.00001 2.96120 D43 -1.21341 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D44 -0.99652 0.00000 0.00000 0.00001 0.00001 -0.99651 D45 3.03984 0.00000 0.00000 0.00002 0.00002 3.03987 D46 1.00138 0.00000 0.00000 0.00007 0.00007 1.00145 D47 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D48 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D49 -1.11276 0.00000 0.00000 0.00006 0.00006 -1.11270 D50 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D51 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D52 3.12495 0.00000 0.00000 0.00007 0.00007 3.12502 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D55 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D56 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D59 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D60 -2.01855 0.00000 0.00000 0.00000 0.00000 -2.01855 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.78237 0.00000 0.00000 0.00087 0.00087 1.78324 D63 -2.37687 0.00000 0.00000 0.00083 0.00083 -2.37604 D64 -0.30231 0.00000 0.00000 0.00087 0.00087 -0.30144 D65 -1.78237 0.00000 0.00000 -0.00087 -0.00087 -1.78324 D66 2.37687 0.00000 0.00000 -0.00083 -0.00083 2.37604 D67 0.30231 0.00000 0.00000 -0.00087 -0.00087 0.30144 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.77286 0.00000 0.00000 0.00001 0.00001 -1.77285 D70 1.91785 0.00000 0.00000 0.00009 0.00009 1.91794 D71 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.59247 0.00000 0.00000 0.00008 0.00008 -2.59239 D74 -1.91785 0.00000 0.00000 -0.00009 -0.00009 -1.91794 D75 2.59247 0.00000 0.00000 -0.00008 -0.00008 2.59239 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.16115 0.00000 0.00000 0.00049 0.00049 -2.16065 D78 -0.18770 0.00000 0.00000 0.00053 0.00053 -0.18717 D79 2.47126 0.00000 0.00000 0.00048 0.00048 2.47174 D80 2.16115 0.00000 0.00000 -0.00049 -0.00049 2.16065 D81 0.18770 0.00000 0.00000 -0.00053 -0.00053 0.18717 D82 -2.47126 0.00000 0.00000 -0.00048 -0.00048 -2.47174 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-6.472187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,16) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0003 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.9486 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.4808 -DE/DX = 0.0 ! ! A4 A(3,1,12) 120.6692 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3148 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.1914 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1309 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5413 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.762 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.762 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5413 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1309 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.0003 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.6692 -DE/DX = 0.0 ! ! A15 A(5,7,16) 97.3148 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.9486 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.4808 -DE/DX = 0.0 ! ! A18 A(9,7,16) 94.1914 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.1646 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0582 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8254 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3238 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9627 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1843 -DE/DX = 0.0 ! ! A25 A(1,12,9) 112.8254 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.1646 -DE/DX = 0.0 ! ! A27 A(1,12,14) 108.0582 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9627 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1843 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3238 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5853 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8913 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8913 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5607 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5607 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2894 -DE/DX = 0.0 ! ! A37 A(7,16,17) 107.0505 -DE/DX = 0.0 ! ! A38 A(7,16,19) 88.5826 -DE/DX = 0.0 ! ! A39 A(7,16,23) 102.2593 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2479 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9496 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4647 -DE/DX = 0.0 ! ! A43 A(1,17,16) 107.0505 -DE/DX = 0.0 ! ! A44 A(1,17,20) 88.5826 -DE/DX = 0.0 ! ! A45 A(1,17,22) 102.2593 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2479 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9496 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4647 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8314 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8314 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.4551 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -171.1565 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -161.0127 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 33.2858 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 99.6762 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -66.0253 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 172.1936 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 47.5784 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -66.9944 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -31.5392 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -156.1544 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 89.2729 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 69.5234 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -55.0917 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -169.6645 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 178.2275 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -53.0391 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 63.7565 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 57.0964 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -174.1703 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -57.3747 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -64.5754 -DE/DX = 0.0 ! ! D23 D(12,1,17,20) 64.1579 -DE/DX = 0.0 ! ! D24 D(12,1,17,22) -179.0464 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 165.7556 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -165.7556 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 171.1565 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -33.2858 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 66.0253 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.4551 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 161.0127 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -99.6762 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 156.1544 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -89.2729 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 31.5392 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -47.5784 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 66.9944 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.1936 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) 55.0917 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 169.6645 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) -69.5234 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -57.0964 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) 174.1703 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 57.3747 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.2275 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 53.0391 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -63.7565 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 64.5754 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -64.1579 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) 179.0464 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 124.1778 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.1677 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -124.1778 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 115.6545 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.1677 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -115.6545 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.1225 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1843 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.3211 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1225 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1843 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.3211 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -101.5777 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 109.8846 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 101.5777 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5378 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -109.8846 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.5378 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -123.8246 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7546 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.5929 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 123.8246 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7546 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.5929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225219 1.988459 0.067001 2 1 0 -3.362625 0.909513 0.014495 3 6 0 -3.547713 2.649126 1.238142 4 1 0 -4.014413 2.109496 2.058341 5 6 0 -3.547719 4.060559 1.238152 6 1 0 -4.014422 4.600174 2.058359 7 6 0 -3.225230 4.721245 0.067020 8 1 0 -3.362644 5.800191 0.014529 9 6 0 -2.217578 4.133693 -0.899170 10 1 0 -2.388953 4.526636 -1.910375 11 1 0 -1.220249 4.494744 -0.612515 12 6 0 -2.217572 2.576032 -0.899181 13 1 0 -2.388944 2.183102 -1.910392 14 1 0 -1.220240 2.214985 -0.612531 15 6 0 -6.911962 3.354839 -0.117224 16 6 0 -5.049816 4.046556 -1.161938 17 6 0 -5.049810 2.663151 -1.161948 18 1 0 -7.800437 3.354840 -0.773434 19 1 0 -4.721997 4.701099 -1.957893 20 1 0 -4.721987 2.008621 -1.957912 21 1 0 -7.210884 3.354830 0.934689 22 8 0 -6.113521 2.210826 -0.384765 23 8 0 -6.113530 4.498861 -0.384749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382771 2.134906 0.000000 4 H 2.145440 2.458067 1.087077 0.000000 5 C 2.401916 3.385364 1.411433 2.167294 0.000000 6 H 3.377781 4.268864 2.167294 2.490678 1.087077 7 C 2.732786 3.814569 2.401916 3.377781 1.382771 8 H 3.814569 4.890678 3.385364 4.268864 2.134906 9 C 2.559464 3.541364 2.922551 4.009098 2.518486 10 H 3.324410 4.211501 3.844598 4.922946 3.387210 11 H 3.280718 4.223363 3.499761 4.542052 3.005096 12 C 1.514630 2.218837 2.518486 3.491881 2.922551 13 H 2.155765 2.505049 3.387210 4.289336 3.844598 14 H 2.129089 2.585968 3.005096 3.866793 3.499761 15 C 3.936116 4.312165 3.695026 3.831417 3.695026 16 C 3.012508 3.751219 3.157453 3.898007 2.831417 17 C 2.301012 2.702935 2.831417 3.427659 3.157453 18 H 4.848294 5.127830 4.757114 4.889153 4.757114 19 H 3.701211 4.484901 3.975447 4.831897 3.464669 20 H 2.518133 2.635583 3.464669 4.079354 3.975447 21 H 4.301788 4.651391 3.742850 3.609831 3.742850 22 O 2.931865 3.069244 3.067459 3.222622 3.555097 23 O 3.853380 4.539857 3.555097 4.010493 3.067459 6 7 8 9 10 6 H 0.000000 7 C 2.145440 0.000000 8 H 2.458067 1.088927 0.000000 9 C 3.491881 1.514630 2.218837 0.000000 10 H 4.289336 2.155765 2.505049 1.098321 0.000000 11 H 3.866793 2.129089 2.585968 1.098724 1.746805 12 C 4.009098 2.559464 3.541364 1.557662 2.203802 13 H 4.922946 3.324410 4.211501 2.203802 2.343534 14 H 4.542052 3.280718 4.223363 2.181350 2.897244 15 C 3.831417 3.936116 4.312165 4.822375 5.004609 16 C 3.427659 2.301012 2.702935 2.845736 2.805499 17 C 3.898007 3.012508 3.751219 3.202044 3.333599 18 H 4.889153 4.848294 5.127830 5.638328 5.652424 19 H 4.079354 2.518133 2.635583 2.777582 2.340041 20 H 4.831897 3.701211 4.484901 3.450932 3.433031 21 H 3.609831 4.301788 4.651391 5.376130 5.720012 22 O 4.010493 3.853380 4.539857 4.374975 4.643583 23 O 3.222622 2.931865 3.069244 3.946697 4.025019 11 12 13 14 15 11 H 0.000000 12 C 2.181350 0.000000 13 H 2.897244 1.098321 0.000000 14 H 2.279759 1.098724 1.746805 0.000000 15 C 5.825830 4.822375 5.004609 5.825830 0.000000 16 C 3.894653 3.202044 3.333599 4.280438 2.244435 17 C 4.280438 2.845736 2.805499 3.894653 2.244435 18 H 6.680131 5.638328 5.652424 6.680131 1.104536 19 H 3.756976 3.450932 3.433031 4.500341 3.161713 20 H 4.500341 2.777582 2.340041 3.756976 3.161713 21 H 6.291340 5.376130 5.720012 6.291340 1.093561 22 O 5.404837 3.946697 4.025019 4.898581 1.420511 23 O 4.898581 4.374975 4.643583 5.404837 1.420511 16 17 18 19 20 16 C 0.000000 17 C 1.383404 0.000000 18 H 2.862748 2.862748 0.000000 19 H 1.081405 2.212289 3.562604 0.000000 20 H 2.212289 1.081405 3.562604 2.692478 0.000000 21 H 3.089425 3.089425 1.807003 4.046484 4.046484 22 O 2.259506 1.392872 2.074974 3.257688 2.109987 23 O 1.392872 2.259506 2.074974 2.109987 3.257688 21 22 23 21 H 0.000000 22 O 2.062501 0.000000 23 O 2.062501 2.288035 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286932 -1.102857 -1.366393 2 1 0 -0.238347 -0.964015 -2.445339 3 6 0 -1.466733 -0.813666 -0.705717 4 1 0 -2.299826 -0.370384 -1.245339 5 6 0 -1.466733 -0.813666 0.705717 6 1 0 -2.299826 -0.370384 1.245339 7 6 0 -0.286932 -1.102857 1.366393 8 1 0 -0.238347 -0.964015 2.445339 9 6 0 0.707408 -2.082735 0.778831 10 1 0 1.713356 -1.882788 1.171767 11 1 0 0.449119 -3.087785 1.139879 12 6 0 0.707408 -2.082735 -0.778831 13 1 0 1.713356 -1.882788 -1.171767 14 1 0 0.449119 -3.087785 -1.139879 15 6 0 -0.207197 2.587620 0.000000 16 6 0 0.889848 0.755810 0.691702 17 6 0 0.889848 0.755810 -0.691702 18 1 0 0.423585 3.494326 0.000000 19 1 0 1.694774 0.450665 1.346239 20 1 0 1.694774 0.450665 -1.346239 21 1 0 -1.267154 2.856627 0.000000 22 8 0 0.082845 1.797082 -1.144017 23 8 0 0.082845 1.797082 1.144017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534909 0.9990713 0.9274372 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14569 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88234 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01132 Alpha virt. eigenvalues -- 1.05345 1.07619 1.12038 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19961 1.20300 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31428 1.32936 1.39989 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48671 1.53313 1.56400 1.58412 Alpha virt. eigenvalues -- 1.62898 1.64408 1.67975 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85800 1.87086 1.89386 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01324 2.01548 2.02323 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09881 2.11355 2.18113 2.18362 2.23788 Alpha virt. eigenvalues -- 2.26191 2.27835 2.27967 2.31631 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44861 2.45990 2.46404 Alpha virt. eigenvalues -- 2.48233 2.51091 2.55033 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69190 2.70154 2.75480 Alpha virt. eigenvalues -- 2.76750 2.80348 2.88873 2.89681 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01179 4.12438 4.12774 Alpha virt. eigenvalues -- 4.22310 4.28840 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 1 1 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00010 -0.00009 0.00008 -0.00040 0.00093 3 2PX -0.00002 -0.00003 -0.00002 0.00002 -0.00005 4 2PY 0.00003 0.00004 0.00004 -0.00006 0.00005 5 2PZ 0.00000 -0.00001 0.00004 -0.00007 0.00013 6 3S 0.00088 0.00056 -0.00054 0.00143 -0.00418 7 3PX 0.00015 0.00028 0.00029 0.00005 0.00027 8 3PY -0.00004 -0.00014 -0.00018 0.00077 -0.00116 9 3PZ 0.00037 0.00021 -0.00038 0.00028 -0.00133 10 4XX 0.00000 0.00000 0.00002 -0.00010 0.00022 11 4YY 0.00003 0.00002 0.00004 -0.00002 0.00012 12 4ZZ 0.00000 -0.00001 0.00003 -0.00018 0.00028 13 4XY -0.00001 0.00000 0.00002 0.00008 -0.00009 14 4XZ 0.00001 0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 -0.00001 -0.00002 0.00008 -0.00014 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 17 2S 0.00006 0.00004 -0.00012 -0.00010 0.00006 18 3 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 19 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 20 2PX 0.00002 0.00002 0.00004 -0.00014 0.00014 21 2PY 0.00005 0.00004 -0.00004 -0.00009 0.00005 22 2PZ -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 23 3S -0.00096 -0.00010 0.00056 0.00021 -0.00042 24 3PX -0.00032 -0.00009 0.00013 0.00010 0.00054 25 3PY -0.00010 -0.00003 0.00004 0.00015 -0.00041 26 3PZ -0.00029 -0.00003 -0.00012 0.00018 -0.00110 27 4XX 0.00003 0.00002 0.00000 -0.00014 0.00013 28 4YY 0.00008 0.00004 -0.00003 -0.00015 0.00015 29 4ZZ 0.00004 0.00003 -0.00001 -0.00013 0.00013 30 4XY 0.00001 0.00001 -0.00002 0.00003 -0.00002 31 4XZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 32 4YZ -0.00001 0.00001 -0.00001 0.00004 -0.00008 33 4 H 1S 0.00004 0.00002 -0.00003 0.00005 0.00002 34 2S -0.00005 -0.00002 -0.00005 -0.00014 0.00013 35 5 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 36 2S -0.00008 0.00001 -0.00003 -0.00021 -0.00032 37 2PX -0.00002 0.00002 0.00004 -0.00014 -0.00014 38 2PY -0.00005 0.00004 -0.00004 -0.00009 -0.00005 39 2PZ -0.00001 0.00001 0.00001 0.00005 -0.00002 40 3S 0.00096 -0.00010 0.00056 0.00021 0.00042 41 3PX 0.00032 -0.00009 0.00013 0.00010 -0.00054 42 3PY 0.00010 -0.00003 0.00004 0.00015 0.00041 43 3PZ -0.00029 0.00003 0.00012 -0.00018 -0.00110 44 4XX -0.00003 0.00002 0.00000 -0.00014 -0.00013 45 4YY -0.00008 0.00004 -0.00003 -0.00015 -0.00015 46 4ZZ -0.00004 0.00003 -0.00001 -0.00013 -0.00013 47 4XY -0.00001 0.00001 -0.00002 0.00003 0.00002 48 4XZ -0.00001 0.00000 0.00000 0.00004 -0.00001 49 4YZ -0.00001 -0.00001 0.00001 -0.00004 -0.00008 50 6 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 51 2S 0.00005 -0.00002 -0.00005 -0.00014 -0.00013 52 7 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 53 2S 0.00010 -0.00009 0.00008 -0.00040 -0.00093 54 2PX 0.00002 -0.00003 -0.00002 0.00002 0.00005 55 2PY -0.00003 0.00004 0.00004 -0.00006 -0.00005 56 2PZ 0.00000 0.00001 -0.00004 0.00007 0.00013 57 3S -0.00088 0.00056 -0.00054 0.00143 0.00418 58 3PX -0.00015 0.00028 0.00029 0.00005 -0.00027 59 3PY 0.00004 -0.00014 -0.00018 0.00077 0.00116 60 3PZ 0.00037 -0.00021 0.00038 -0.00028 -0.00133 61 4XX 0.00000 0.00000 0.00002 -0.00010 -0.00022 62 4YY -0.00003 0.00002 0.00004 -0.00002 -0.00012 63 4ZZ 0.00000 -0.00001 0.00003 -0.00018 -0.00028 64 4XY 0.00001 0.00000 0.00002 0.00008 0.00009 65 4XZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 66 4YZ -0.00001 0.00001 0.00002 -0.00008 -0.00014 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 68 2S -0.00006 0.00004 -0.00012 -0.00010 -0.00006 69 9 C 1S -0.00002 0.00001 -0.00002 -0.00007 -0.00005 70 2S -0.00011 0.00007 -0.00005 -0.00009 -0.00007 71 2PX -0.00002 0.00002 0.00000 -0.00005 0.00002 72 2PY -0.00002 -0.00001 -0.00004 -0.00013 -0.00014 73 2PZ 0.00000 -0.00002 0.00004 0.00003 -0.00001 74 3S 0.00083 -0.00048 0.00003 0.00021 -0.00052 75 3PX -0.00013 0.00012 -0.00006 0.00029 0.00052 76 3PY 0.00043 -0.00020 0.00022 0.00031 0.00031 77 3PZ -0.00015 -0.00007 -0.00017 0.00004 0.00019 78 4XX -0.00001 0.00001 -0.00002 -0.00003 -0.00003 79 4YY -0.00001 0.00000 -0.00002 -0.00005 -0.00006 80 4ZZ -0.00002 0.00002 -0.00003 -0.00005 -0.00004 81 4XY -0.00002 0.00002 -0.00002 0.00002 0.00001 82 4XZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 83 4YZ 0.00000 -0.00001 0.00000 0.00003 -0.00001 84 10 H 1S -0.00006 0.00003 -0.00002 -0.00003 -0.00004 85 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 86 11 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 87 2S 0.00010 -0.00002 0.00011 0.00031 0.00036 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 89 2S 0.00011 0.00007 -0.00005 -0.00009 0.00007 90 2PX 0.00002 0.00002 0.00000 -0.00005 -0.00002 91 2PY 0.00002 -0.00001 -0.00004 -0.00013 0.00014 92 2PZ 0.00000 0.00002 -0.00004 -0.00003 -0.00001 93 3S -0.00083 -0.00048 0.00003 0.00021 0.00052 94 3PX 0.00013 0.00012 -0.00006 0.00029 -0.00052 95 3PY -0.00043 -0.00020 0.00022 0.00031 -0.00031 96 3PZ -0.00015 0.00007 0.00017 -0.00004 0.00019 97 4XX 0.00001 0.00001 -0.00002 -0.00003 0.00003 98 4YY 0.00001 0.00000 -0.00002 -0.00005 0.00006 99 4ZZ 0.00002 0.00002 -0.00003 -0.00005 0.00004 100 4XY 0.00002 0.00002 -0.00002 0.00002 -0.00001 101 4XZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 102 4YZ 0.00000 0.00001 0.00000 -0.00003 -0.00001 103 13 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 104 2S -0.00002 -0.00001 0.00007 -0.00036 0.00027 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 106 2S -0.00010 -0.00002 0.00011 0.00031 -0.00036 107 15 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 108 2S 0.00000 0.00036 0.04865 -0.00053 0.00000 109 2PX 0.00000 0.00007 0.00040 0.00001 0.00000 110 2PY 0.00000 -0.00027 -0.00093 -0.00014 0.00000 111 2PZ -0.00044 0.00000 0.00000 0.00000 -0.00006 112 3S 0.00000 -0.00277 -0.01346 0.00269 0.00000 113 3PX 0.00000 -0.00011 -0.00041 0.00116 0.00000 114 3PY 0.00000 0.00082 0.00021 -0.00125 0.00000 115 3PZ 0.00118 0.00000 0.00000 0.00000 -0.00003 116 4XX 0.00000 0.00003 -0.00880 -0.00009 0.00000 117 4YY 0.00000 0.00015 -0.00874 0.00018 0.00000 118 4ZZ 0.00000 0.00038 -0.00875 0.00004 0.00000 119 4XY 0.00000 -0.00006 -0.00006 -0.00017 0.00000 120 4XZ -0.00006 0.00000 0.00000 0.00000 0.00006 121 4YZ 0.00019 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S -0.00001 0.00000 -0.00012 0.70203 0.70237 123 2S -0.00016 0.00025 -0.00037 0.03460 0.03562 124 2PX 0.00018 -0.00014 -0.00003 -0.00052 -0.00061 125 2PY -0.00021 0.00014 0.00006 0.00042 0.00032 126 2PZ -0.00009 0.00012 0.00013 0.00028 -0.00007 127 3S 0.00163 -0.00131 0.00100 -0.00727 -0.01891 128 3PX -0.00097 0.00037 -0.00071 0.00060 0.00249 129 3PY 0.00107 -0.00037 0.00084 0.00005 0.00001 130 3PZ 0.00047 -0.00049 -0.00051 -0.00055 0.00447 131 4XX -0.00007 0.00000 -0.00006 -0.00635 -0.00607 132 4YY -0.00009 0.00005 0.00012 -0.00638 -0.00611 133 4ZZ -0.00014 -0.00001 -0.00003 -0.00643 -0.00590 134 4XY 0.00006 -0.00004 -0.00017 -0.00020 -0.00020 135 4XZ 0.00003 -0.00007 -0.00001 0.00008 0.00001 136 4YZ -0.00003 0.00007 -0.00004 0.00009 -0.00004 137 17 C 1S 0.00001 0.00000 -0.00012 0.70203 -0.70237 138 2S 0.00016 0.00025 -0.00037 0.03460 -0.03562 139 2PX -0.00018 -0.00014 -0.00003 -0.00052 0.00061 140 2PY 0.00021 0.00014 0.00006 0.00042 -0.00032 141 2PZ -0.00009 -0.00012 -0.00013 -0.00028 -0.00007 142 3S -0.00163 -0.00131 0.00100 -0.00727 0.01891 143 3PX 0.00097 0.00037 -0.00071 0.00060 -0.00249 144 3PY -0.00107 -0.00037 0.00084 0.00005 -0.00001 145 3PZ 0.00047 0.00049 0.00051 0.00055 0.00447 146 4XX 0.00007 0.00000 -0.00006 -0.00635 0.00607 147 4YY 0.00009 0.00005 0.00012 -0.00638 0.00611 148 4ZZ 0.00014 -0.00001 -0.00003 -0.00643 0.00590 149 4XY -0.00006 -0.00004 -0.00017 -0.00020 0.00020 150 4XZ 0.00003 0.00007 0.00001 -0.00008 0.00001 151 4YZ -0.00003 -0.00007 0.00004 -0.00009 -0.00004 152 18 H 1S 0.00000 0.00013 -0.00010 -0.00021 0.00000 153 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 154 19 H 1S -0.00002 0.00011 0.00006 -0.00027 -0.00008 155 2S 0.00007 0.00007 0.00031 0.00163 0.00089 156 20 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 157 2S -0.00007 0.00007 0.00031 0.00163 -0.00089 158 21 H 1S 0.00000 0.00017 -0.00017 -0.00001 0.00000 159 2S 0.00000 0.00014 0.00248 0.00023 0.00000 160 22 O 1S 0.70194 0.70196 -0.00006 -0.00003 0.00013 161 2S 0.01815 0.01826 0.00005 0.00011 0.00031 162 2PX 0.00022 0.00022 0.00005 -0.00003 0.00003 163 2PY -0.00010 -0.00008 -0.00010 0.00010 -0.00007 164 2PZ 0.00064 0.00060 0.00000 0.00004 0.00003 165 3S 0.00949 0.00912 0.00094 -0.00008 -0.00324 166 3PX 0.00020 0.00008 -0.00039 -0.00015 -0.00001 167 3PY -0.00026 -0.00017 0.00058 -0.00043 0.00052 168 3PZ 0.00021 0.00033 -0.00045 -0.00072 -0.00023 169 4XX -0.00583 -0.00576 0.00005 -0.00005 0.00033 170 4YY -0.00582 -0.00581 -0.00014 -0.00015 0.00034 171 4ZZ -0.00583 -0.00588 -0.00049 -0.00001 0.00036 172 4XY 0.00001 0.00003 0.00017 0.00030 -0.00037 173 4XZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 174 4YZ -0.00002 -0.00002 -0.00025 0.00004 -0.00016 175 23 O 1S -0.70194 0.70196 -0.00006 -0.00003 -0.00013 176 2S -0.01815 0.01826 0.00005 0.00011 -0.00031 177 2PX -0.00022 0.00022 0.00005 -0.00003 -0.00003 178 2PY 0.00010 -0.00008 -0.00010 0.00010 0.00007 179 2PZ 0.00064 -0.00060 0.00000 -0.00004 0.00003 180 3S -0.00949 0.00912 0.00094 -0.00008 0.00324 181 3PX -0.00020 0.00008 -0.00039 -0.00015 0.00001 182 3PY 0.00026 -0.00017 0.00058 -0.00043 -0.00052 183 3PZ 0.00021 -0.00033 0.00045 0.00072 -0.00023 184 4XX 0.00583 -0.00576 0.00005 -0.00005 -0.00033 185 4YY 0.00582 -0.00581 -0.00014 -0.00015 -0.00034 186 4ZZ 0.00583 -0.00588 -0.00049 -0.00001 -0.00036 187 4XY -0.00001 0.00003 0.00017 0.00030 0.00037 188 4XZ -0.00001 0.00001 -0.00004 0.00014 0.00014 189 4YZ -0.00002 0.00002 0.00025 -0.00004 -0.00016 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 0.10576 -0.13932 0.68837 0.69401 -0.01372 2 2S 0.00515 -0.00701 0.03591 0.03481 -0.00088 3 2PX -0.00007 -0.00009 0.00021 0.00010 0.00022 4 2PY 0.00010 0.00002 0.00015 0.00004 0.00002 5 2PZ -0.00007 -0.00006 0.00052 0.00013 -0.00007 6 3S 0.00061 -0.00021 -0.02292 -0.01286 0.00248 7 3PX 0.00131 -0.00139 0.00022 -0.00031 -0.00130 8 3PY -0.00119 0.00127 0.00034 0.00003 0.00029 9 3PZ 0.00040 -0.00037 -0.00687 -0.00119 0.00054 10 4XX -0.00115 0.00134 -0.00578 -0.00617 -0.00004 11 4YY -0.00118 0.00141 -0.00588 -0.00638 0.00008 12 4ZZ -0.00100 0.00131 -0.00571 -0.00614 0.00013 13 4XY 0.00006 -0.00009 -0.00001 -0.00013 0.00003 14 4XZ -0.00007 0.00007 -0.00001 -0.00008 0.00003 15 4YZ 0.00003 -0.00001 -0.00004 -0.00003 0.00000 16 2 H 1S -0.00011 0.00008 -0.00017 -0.00009 -0.00003 17 2S 0.00042 -0.00025 0.00026 0.00166 0.00004 18 3 C 1S 0.00171 -0.00237 0.01297 0.01339 0.70179 19 2S -0.00016 0.00012 0.00039 0.00034 0.03490 20 2PX -0.00013 0.00012 0.00003 -0.00014 0.00024 21 2PY 0.00008 -0.00004 0.00011 0.00008 0.00014 22 2PZ -0.00005 -0.00007 0.00012 0.00009 -0.00011 23 3S 0.00108 -0.00156 0.00937 0.00309 -0.00783 24 3PX 0.00065 -0.00122 0.00507 0.00138 -0.00108 25 3PY -0.00017 0.00023 -0.00200 -0.00042 -0.00012 26 3PZ -0.00018 0.00036 0.00026 -0.00049 0.00068 27 4XX -0.00008 0.00007 -0.00019 -0.00023 -0.00659 28 4YY -0.00012 0.00009 -0.00014 -0.00020 -0.00670 29 4ZZ -0.00005 0.00011 -0.00024 -0.00020 -0.00675 30 4XY -0.00004 0.00002 0.00002 0.00003 -0.00010 31 4XZ -0.00004 -0.00001 0.00010 0.00016 0.00001 32 4YZ -0.00003 0.00006 -0.00004 -0.00002 -0.00002 33 4 H 1S -0.00001 0.00001 0.00006 -0.00008 -0.00030 34 2S 0.00027 -0.00029 0.00097 0.00024 0.00137 35 5 C 1S 0.00171 0.00237 -0.01297 0.01339 0.70179 36 2S -0.00016 -0.00012 -0.00039 0.00034 0.03490 37 2PX -0.00013 -0.00012 -0.00003 -0.00014 0.00024 38 2PY 0.00008 0.00004 -0.00011 0.00008 0.00014 39 2PZ 0.00005 -0.00007 0.00012 -0.00009 0.00011 40 3S 0.00108 0.00156 -0.00937 0.00309 -0.00783 41 3PX 0.00065 0.00122 -0.00507 0.00138 -0.00108 42 3PY -0.00017 -0.00023 0.00200 -0.00042 -0.00012 43 3PZ 0.00018 0.00036 0.00026 0.00049 -0.00068 44 4XX -0.00008 -0.00007 0.00019 -0.00023 -0.00659 45 4YY -0.00012 -0.00009 0.00014 -0.00020 -0.00670 46 4ZZ -0.00005 -0.00011 0.00024 -0.00020 -0.00675 47 4XY -0.00004 -0.00002 -0.00002 0.00003 -0.00010 48 4XZ 0.00004 -0.00001 0.00010 -0.00016 -0.00001 49 4YZ 0.00003 0.00006 -0.00004 0.00002 0.00002 50 6 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 51 2S 0.00027 0.00029 -0.00097 0.00024 0.00137 52 7 C 1S 0.10576 0.13932 -0.68837 0.69401 -0.01372 53 2S 0.00515 0.00701 -0.03591 0.03481 -0.00088 54 2PX -0.00007 0.00009 -0.00021 0.00010 0.00022 55 2PY 0.00010 -0.00002 -0.00015 0.00004 0.00002 56 2PZ 0.00007 -0.00006 0.00052 -0.00013 0.00007 57 3S 0.00061 0.00021 0.02292 -0.01286 0.00248 58 3PX 0.00131 0.00139 -0.00022 -0.00031 -0.00130 59 3PY -0.00119 -0.00127 -0.00034 0.00003 0.00029 60 3PZ -0.00040 -0.00037 -0.00687 0.00119 -0.00054 61 4XX -0.00115 -0.00134 0.00578 -0.00617 -0.00004 62 4YY -0.00118 -0.00141 0.00588 -0.00638 0.00008 63 4ZZ -0.00100 -0.00131 0.00571 -0.00614 0.00013 64 4XY 0.00006 0.00009 0.00001 -0.00013 0.00003 65 4XZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 66 4YZ -0.00003 -0.00001 -0.00004 0.00003 0.00000 67 8 H 1S -0.00011 -0.00008 0.00017 -0.00009 -0.00003 68 2S 0.00042 0.00025 -0.00026 0.00166 0.00004 69 9 C 1S 0.69407 0.68835 0.13957 -0.10594 0.00025 70 2S 0.03480 0.03519 0.00773 -0.00554 -0.00017 71 2PX -0.00002 -0.00002 0.00002 0.00008 0.00010 72 2PY 0.00009 0.00014 -0.00013 -0.00006 0.00002 73 2PZ 0.00002 -0.00006 0.00008 -0.00001 0.00004 74 3S -0.00980 -0.01798 -0.01291 0.00459 0.00051 75 3PX 0.00032 0.00046 0.00313 -0.00099 -0.00041 76 3PY -0.00048 -0.00111 -0.00252 0.00107 0.00003 77 3PZ -0.00104 0.00254 0.00158 0.00057 0.00004 78 4XX -0.00631 -0.00600 -0.00104 0.00076 -0.00004 79 4YY -0.00631 -0.00598 -0.00112 0.00081 -0.00004 80 4ZZ -0.00661 -0.00590 -0.00104 0.00086 -0.00005 81 4XY 0.00008 0.00010 -0.00004 0.00007 -0.00006 82 4XZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 83 4YZ -0.00006 0.00001 0.00014 -0.00012 0.00001 84 10 H 1S -0.00009 0.00026 0.00025 -0.00007 0.00001 85 2S 0.00193 0.00210 0.00016 -0.00031 0.00023 86 11 H 1S -0.00012 0.00015 0.00041 -0.00011 -0.00005 87 2S 0.00181 0.00185 0.00030 -0.00017 -0.00015 88 12 C 1S 0.69407 -0.68835 -0.13957 -0.10594 0.00025 89 2S 0.03480 -0.03519 -0.00773 -0.00554 -0.00017 90 2PX -0.00002 0.00002 -0.00002 0.00008 0.00010 91 2PY 0.00009 -0.00014 0.00013 -0.00006 0.00002 92 2PZ -0.00002 -0.00006 0.00008 0.00001 -0.00004 93 3S -0.00980 0.01798 0.01291 0.00459 0.00051 94 3PX 0.00032 -0.00046 -0.00313 -0.00099 -0.00041 95 3PY -0.00048 0.00111 0.00252 0.00107 0.00003 96 3PZ 0.00104 0.00254 0.00158 -0.00057 -0.00004 97 4XX -0.00631 0.00600 0.00104 0.00076 -0.00004 98 4YY -0.00631 0.00598 0.00112 0.00081 -0.00004 99 4ZZ -0.00661 0.00590 0.00104 0.00086 -0.00005 100 4XY 0.00008 -0.00010 0.00004 0.00007 -0.00006 101 4XZ -0.00004 0.00000 -0.00013 -0.00011 0.00001 102 4YZ 0.00006 0.00001 0.00014 0.00012 -0.00001 103 13 H 1S -0.00009 -0.00026 -0.00025 -0.00007 0.00001 104 2S 0.00193 -0.00210 -0.00016 -0.00031 0.00023 105 14 H 1S -0.00012 -0.00015 -0.00041 -0.00011 -0.00005 106 2S 0.00181 -0.00185 -0.00030 -0.00017 -0.00015 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00004 0.00000 0.00000 -0.00004 0.00011 110 2PY 0.00001 0.00000 0.00000 -0.00009 0.00002 111 2PZ 0.00000 -0.00002 -0.00007 0.00000 0.00000 112 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 113 3PX 0.00023 0.00000 0.00000 0.00047 -0.00033 114 3PY -0.00007 0.00000 0.00000 0.00014 -0.00051 115 3PZ 0.00000 0.00010 0.00034 0.00000 0.00000 116 4XX -0.00003 0.00000 0.00000 0.00005 -0.00002 117 4YY -0.00001 0.00000 0.00000 0.00006 -0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00007 119 4XY -0.00001 0.00000 0.00000 0.00001 -0.00004 120 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 122 16 C 1S 0.00001 -0.00002 0.00020 -0.00011 0.00001 123 2S -0.00010 -0.00020 0.00132 -0.00055 -0.00027 124 2PX -0.00003 -0.00005 -0.00009 0.00003 0.00020 125 2PY 0.00011 0.00009 -0.00015 0.00009 0.00007 126 2PZ -0.00003 -0.00006 0.00008 0.00005 0.00017 127 3S 0.00045 0.00069 -0.00975 0.00245 0.00076 128 3PX 0.00043 0.00128 0.00397 -0.00082 -0.00097 129 3PY -0.00068 -0.00175 0.00018 -0.00036 0.00033 130 3PZ 0.00016 0.00022 0.00200 0.00061 -0.00043 131 4XX -0.00012 -0.00011 0.00021 -0.00011 -0.00016 132 4YY -0.00009 -0.00011 0.00002 0.00000 -0.00015 133 4ZZ -0.00007 -0.00013 0.00025 -0.00014 -0.00014 134 4XY 0.00006 0.00007 0.00000 0.00006 -0.00006 135 4XZ 0.00005 0.00004 -0.00001 -0.00008 -0.00006 136 4YZ -0.00004 0.00003 -0.00004 -0.00006 0.00003 137 17 C 1S 0.00001 0.00002 -0.00020 -0.00011 0.00001 138 2S -0.00010 0.00020 -0.00132 -0.00055 -0.00027 139 2PX -0.00003 0.00005 0.00009 0.00003 0.00020 140 2PY 0.00011 -0.00009 0.00015 0.00009 0.00007 141 2PZ 0.00003 -0.00006 0.00008 -0.00005 -0.00017 142 3S 0.00045 -0.00069 0.00975 0.00245 0.00076 143 3PX 0.00043 -0.00128 -0.00397 -0.00082 -0.00097 144 3PY -0.00068 0.00175 -0.00018 -0.00036 0.00033 145 3PZ -0.00016 0.00022 0.00200 -0.00061 0.00043 146 4XX -0.00012 0.00011 -0.00021 -0.00011 -0.00016 147 4YY -0.00009 0.00011 -0.00002 0.00000 -0.00015 148 4ZZ -0.00007 0.00013 -0.00025 -0.00014 -0.00014 149 4XY 0.00006 -0.00007 0.00000 0.00006 -0.00006 150 4XZ -0.00005 0.00004 -0.00001 0.00008 0.00006 151 4YZ 0.00004 0.00003 -0.00004 0.00006 -0.00003 152 18 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 153 2S -0.00007 0.00000 0.00000 -0.00017 0.00029 154 19 H 1S -0.00006 -0.00024 0.00014 -0.00013 0.00007 155 2S -0.00057 -0.00085 -0.00058 -0.00022 0.00049 156 20 H 1S -0.00006 0.00024 -0.00014 -0.00013 0.00007 157 2S -0.00057 0.00085 0.00058 -0.00022 0.00049 158 21 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 159 2S 0.00011 0.00000 0.00000 0.00027 -0.00018 160 22 O 1S -0.00003 0.00005 0.00011 0.00006 0.00004 161 2S -0.00013 0.00022 0.00055 0.00027 0.00025 162 2PX 0.00000 0.00001 0.00001 0.00004 0.00003 163 2PY 0.00001 -0.00001 -0.00006 -0.00002 0.00003 164 2PZ 0.00000 0.00000 0.00002 0.00002 0.00003 165 3S 0.00063 -0.00137 -0.00363 -0.00149 -0.00144 166 3PX 0.00013 -0.00028 -0.00047 -0.00032 -0.00010 167 3PY -0.00021 0.00035 0.00148 0.00047 0.00017 168 3PZ 0.00010 -0.00014 -0.00052 -0.00018 -0.00052 169 4XX -0.00007 0.00012 0.00034 0.00020 0.00014 170 4YY -0.00005 0.00010 0.00011 0.00011 0.00009 171 4ZZ -0.00008 0.00015 0.00031 0.00013 0.00000 172 4XY -0.00003 0.00003 0.00004 0.00003 0.00003 173 4XZ 0.00002 -0.00003 -0.00002 0.00001 0.00000 174 4YZ -0.00004 0.00004 0.00008 0.00002 0.00003 175 23 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 176 2S -0.00013 -0.00022 -0.00055 0.00027 0.00025 177 2PX 0.00000 -0.00001 -0.00001 0.00004 0.00003 178 2PY 0.00001 0.00001 0.00006 -0.00002 0.00003 179 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00003 180 3S 0.00063 0.00137 0.00363 -0.00149 -0.00144 181 3PX 0.00013 0.00028 0.00047 -0.00032 -0.00010 182 3PY -0.00021 -0.00035 -0.00148 0.00047 0.00017 183 3PZ -0.00010 -0.00014 -0.00052 0.00018 0.00052 184 4XX -0.00007 -0.00012 -0.00034 0.00020 0.00014 185 4YY -0.00005 -0.00010 -0.00011 0.00011 0.00009 186 4ZZ -0.00008 -0.00015 -0.00031 0.00013 0.00000 187 4XY -0.00003 -0.00003 -0.00004 0.00003 0.00003 188 4XZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 189 4YZ 0.00004 0.00004 0.00008 -0.00002 -0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 1 1 C 1S -0.01338 -0.00220 -0.00284 -0.09083 0.01507 2 2S -0.00064 0.00217 0.00019 0.16945 -0.02978 3 2PX 0.00010 0.00015 0.00041 -0.01668 0.01498 4 2PY 0.00005 0.00174 0.00174 -0.01464 0.01409 5 2PZ -0.00005 0.00066 -0.00046 0.04658 -0.00964 6 3S 0.00373 0.00810 0.02416 0.13003 -0.01715 7 3PX -0.00113 0.00202 -0.00117 0.00367 0.00733 8 3PY 0.00002 0.00079 0.00466 -0.00259 0.00143 9 3PZ 0.00115 0.00311 0.01141 0.01294 0.00027 10 4XX -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 11 4YY 0.00013 0.00013 0.00000 -0.00594 0.00188 12 4ZZ 0.00002 -0.00037 -0.00083 0.00085 -0.00037 13 4XY 0.00006 -0.00003 -0.00010 -0.00570 0.00205 14 4XZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 15 4YZ -0.00005 0.00009 0.00020 -0.00234 0.00106 16 2 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 17 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 18 3 C 1S 0.70208 -0.00162 -0.00106 -0.09184 0.02764 19 2S 0.03563 0.00206 0.00129 0.17564 -0.05300 20 2PX 0.00030 0.00123 0.00064 0.05056 -0.00537 21 2PY 0.00008 0.00094 0.00080 -0.01145 0.00582 22 2PZ 0.00029 0.00019 -0.00087 0.02828 -0.01095 23 3S -0.01694 0.00147 -0.00885 0.10903 -0.03559 24 3PX -0.00281 -0.00032 -0.00616 0.00076 -0.00016 25 3PY 0.00026 0.00114 0.00281 0.00083 0.00033 26 3PZ -0.00339 0.00004 0.00000 0.00133 -0.00319 27 4XX -0.00631 -0.00015 -0.00023 0.00103 0.00080 28 4YY -0.00645 0.00009 0.00023 -0.00844 0.00268 29 4ZZ -0.00607 -0.00009 -0.00037 0.00290 -0.00093 30 4XY -0.00013 0.00023 0.00022 -0.00449 0.00189 31 4XZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 32 4YZ -0.00004 0.00003 0.00002 -0.00046 0.00030 33 4 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 34 2S 0.00081 0.00016 -0.00072 0.00135 -0.00330 35 5 C 1S -0.70208 -0.00162 0.00106 -0.09184 0.02764 36 2S -0.03563 0.00206 -0.00129 0.17564 -0.05300 37 2PX -0.00030 0.00123 -0.00064 0.05056 -0.00537 38 2PY -0.00008 0.00094 -0.00080 -0.01145 0.00582 39 2PZ 0.00029 -0.00019 -0.00087 -0.02828 0.01095 40 3S 0.01694 0.00147 0.00885 0.10903 -0.03559 41 3PX 0.00281 -0.00032 0.00616 0.00076 -0.00016 42 3PY -0.00026 0.00114 -0.00281 0.00083 0.00033 43 3PZ -0.00339 -0.00004 0.00000 -0.00133 0.00319 44 4XX 0.00631 -0.00015 0.00023 0.00103 0.00080 45 4YY 0.00645 0.00009 -0.00023 -0.00844 0.00268 46 4ZZ 0.00607 -0.00009 0.00037 0.00290 -0.00093 47 4XY 0.00013 0.00023 -0.00022 -0.00449 0.00189 48 4XZ -0.00013 0.00005 -0.00009 0.00012 0.00017 49 4YZ -0.00004 -0.00003 0.00002 0.00046 -0.00030 50 6 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 51 2S -0.00081 0.00016 0.00072 0.00135 -0.00330 52 7 C 1S 0.01338 -0.00220 0.00284 -0.09083 0.01507 53 2S 0.00064 0.00217 -0.00019 0.16945 -0.02978 54 2PX -0.00010 0.00015 -0.00041 -0.01668 0.01498 55 2PY -0.00005 0.00174 -0.00174 -0.01464 0.01409 56 2PZ -0.00005 -0.00066 -0.00046 -0.04658 0.00964 57 3S -0.00373 0.00810 -0.02416 0.13003 -0.01715 58 3PX 0.00113 0.00202 0.00117 0.00367 0.00733 59 3PY -0.00002 0.00079 -0.00466 -0.00259 0.00143 60 3PZ 0.00115 -0.00311 0.01141 -0.01294 -0.00027 61 4XX 0.00013 -0.00034 0.00064 -0.00009 -0.00054 62 4YY -0.00013 0.00013 0.00000 -0.00594 0.00188 63 4ZZ -0.00002 -0.00037 0.00083 0.00085 -0.00037 64 4XY -0.00006 -0.00003 0.00010 -0.00570 0.00205 65 4XZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 66 4YZ -0.00005 -0.00009 0.00020 0.00234 -0.00106 67 8 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 68 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 69 9 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01847 70 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 71 2PX -0.00008 -0.00003 -0.00028 -0.02743 0.00888 72 2PY 0.00002 0.00109 -0.00093 0.02348 0.00351 73 2PZ 0.00003 -0.00046 -0.00039 -0.01948 0.00479 74 3S -0.00038 -0.00405 0.01573 0.11480 -0.03571 75 3PX 0.00036 0.00046 -0.00061 -0.00303 0.00252 76 3PY 0.00003 -0.00390 0.00929 0.00065 -0.00035 77 3PZ 0.00019 0.00020 -0.00659 -0.00433 -0.00036 78 4XX 0.00003 0.00026 -0.00026 -0.00009 0.00003 79 4YY 0.00003 0.00020 -0.00022 -0.00109 0.00101 80 4ZZ 0.00004 0.00035 -0.00009 0.00166 -0.00025 81 4XY 0.00004 0.00011 -0.00020 -0.00254 0.00072 82 4XZ -0.00005 -0.00008 0.00013 -0.00008 -0.00002 83 4YZ 0.00000 -0.00015 -0.00021 0.00007 -0.00015 84 10 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00618 85 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 86 11 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01214 87 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 88 12 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01847 89 2S -0.00018 0.00221 0.00292 0.15996 -0.03377 90 2PX 0.00008 -0.00003 0.00028 -0.02743 0.00888 91 2PY -0.00002 0.00109 0.00093 0.02348 0.00351 92 2PZ 0.00003 0.00046 -0.00039 0.01948 -0.00479 93 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03571 94 3PX -0.00036 0.00046 0.00061 -0.00303 0.00252 95 3PY -0.00003 -0.00390 -0.00929 0.00065 -0.00035 96 3PZ 0.00019 -0.00020 -0.00659 0.00433 0.00036 97 4XX -0.00003 0.00026 0.00026 -0.00009 0.00003 98 4YY -0.00003 0.00020 0.00022 -0.00109 0.00101 99 4ZZ -0.00004 0.00035 0.00009 0.00166 -0.00025 100 4XY -0.00004 0.00011 0.00020 -0.00254 0.00072 101 4XZ -0.00005 0.00008 0.00013 0.00008 0.00002 102 4YZ 0.00000 0.00015 -0.00021 -0.00007 0.00015 103 13 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00618 104 2S 0.00023 0.00037 0.00023 0.00578 0.00201 105 14 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01214 106 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 107 15 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 108 2S 0.00000 0.16131 0.00000 -0.04075 -0.23761 109 2PX 0.00000 0.03326 0.00000 -0.00181 0.01812 110 2PY 0.00000 -0.07992 0.00000 0.00553 -0.00194 111 2PZ -0.00001 0.00000 -0.12925 0.00000 0.00000 112 3S 0.00000 0.02818 0.00000 -0.02453 -0.16898 113 3PX 0.00000 -0.00246 0.00000 -0.00090 0.00529 114 3PY 0.00000 0.01394 0.00000 -0.00166 -0.01305 115 3PZ 0.00014 0.00000 -0.00704 0.00000 0.00000 116 4XX 0.00000 -0.00723 0.00000 0.00095 0.00332 117 4YY 0.00000 0.00386 0.00000 0.00089 0.00639 118 4ZZ 0.00000 0.00729 0.00000 -0.00134 -0.00340 119 4XY 0.00000 -0.00741 0.00000 0.00020 -0.00307 120 4XZ -0.00003 0.00000 -0.00926 0.00000 0.00000 121 4YZ -0.00001 0.00000 0.02358 0.00000 0.00000 122 16 C 1S 0.00004 -0.05690 0.04430 -0.02681 -0.12477 123 2S 0.00045 0.10584 -0.08759 0.05410 0.25048 124 2PX -0.00021 -0.04382 0.04510 -0.00181 0.00957 125 2PY -0.00004 0.06058 -0.06092 -0.01602 0.01405 126 2PZ 0.00002 -0.00989 -0.04420 -0.01434 -0.07149 127 3S -0.00396 0.03634 0.01198 0.03269 0.17749 128 3PX 0.00246 0.00645 -0.03019 0.00113 0.00914 129 3PY -0.00118 -0.00348 0.02172 -0.00391 -0.00558 130 3PZ 0.00190 0.00075 -0.01849 -0.00248 -0.00957 131 4XX 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 132 4YY 0.00010 0.00423 -0.00654 -0.00158 -0.01043 133 4ZZ 0.00008 -0.00144 0.00863 0.00141 0.00622 134 4XY 0.00010 -0.01133 0.01154 0.00050 -0.00502 135 4XZ -0.00003 -0.00107 0.00373 0.00095 0.00227 136 4YZ -0.00005 0.00187 -0.00593 -0.00004 -0.00010 137 17 C 1S -0.00004 -0.05690 -0.04430 -0.02681 -0.12477 138 2S -0.00045 0.10584 0.08759 0.05410 0.25048 139 2PX 0.00021 -0.04382 -0.04510 -0.00181 0.00957 140 2PY 0.00004 0.06058 0.06092 -0.01602 0.01405 141 2PZ 0.00002 0.00989 -0.04420 0.01434 0.07149 142 3S 0.00396 0.03634 -0.01198 0.03269 0.17749 143 3PX -0.00246 0.00645 0.03019 0.00113 0.00914 144 3PY 0.00118 -0.00348 -0.02172 -0.00391 -0.00558 145 3PZ 0.00190 -0.00075 -0.01849 0.00248 0.00957 146 4XX -0.00014 -0.00125 0.00163 -0.00085 -0.00708 147 4YY -0.00010 0.00423 0.00654 -0.00158 -0.01043 148 4ZZ -0.00008 -0.00144 -0.00863 0.00141 0.00622 149 4XY -0.00010 -0.01133 -0.01154 0.00050 -0.00502 150 4XZ -0.00003 0.00107 0.00373 -0.00095 -0.00227 151 4YZ -0.00005 -0.00187 -0.00593 0.00004 0.00010 152 18 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06748 153 2S 0.00000 -0.00135 0.00000 -0.00091 -0.01200 154 19 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 155 2S -0.00108 -0.00543 0.01045 0.00404 0.01114 156 20 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 157 2S 0.00108 -0.00543 -0.01045 0.00404 0.01114 158 21 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 159 2S 0.00000 0.00200 0.00000 -0.00171 -0.01785 160 22 O 1S 0.00001 -0.13070 -0.15224 0.00875 0.01667 161 2S 0.00011 0.28292 0.33389 -0.02045 -0.03954 162 2PX 0.00005 0.02449 0.03110 0.00869 0.08492 163 2PY 0.00005 -0.01172 -0.01914 -0.02294 -0.13341 164 2PZ -0.00003 0.08697 0.06064 -0.00894 -0.03455 165 3S -0.00135 0.28635 0.35992 -0.02062 -0.04327 166 3PX -0.00039 0.01122 0.02089 0.00436 0.03985 167 3PY 0.00044 -0.00340 -0.01862 -0.01059 -0.06054 168 3PZ -0.00022 0.05251 0.03653 -0.00389 -0.01469 169 4XX -0.00001 -0.00547 -0.00450 0.00058 0.00332 170 4YY -0.00007 -0.00064 0.00054 0.00086 0.00155 171 4ZZ -0.00001 0.00724 -0.00070 -0.00121 -0.00572 172 4XY 0.00001 -0.00670 -0.00750 -0.00055 -0.00490 173 4XZ -0.00004 0.00204 0.00256 0.00086 0.00751 174 4YZ 0.00003 0.00207 -0.00029 -0.00232 -0.01288 175 23 O 1S -0.00001 -0.13070 0.15224 0.00875 0.01667 176 2S -0.00011 0.28292 -0.33389 -0.02045 -0.03954 177 2PX -0.00005 0.02449 -0.03110 0.00869 0.08492 178 2PY -0.00005 -0.01172 0.01914 -0.02294 -0.13341 179 2PZ -0.00003 -0.08697 0.06064 0.00894 0.03455 180 3S 0.00135 0.28635 -0.35992 -0.02062 -0.04327 181 3PX 0.00039 0.01122 -0.02089 0.00436 0.03985 182 3PY -0.00044 -0.00340 0.01862 -0.01059 -0.06054 183 3PZ -0.00022 -0.05251 0.03653 0.00389 0.01469 184 4XX 0.00001 -0.00547 0.00450 0.00058 0.00332 185 4YY 0.00007 -0.00064 -0.00054 0.00086 0.00155 186 4ZZ 0.00001 0.00724 0.00070 -0.00121 -0.00572 187 4XY -0.00001 -0.00670 0.00750 -0.00055 -0.00490 188 4XZ -0.00004 -0.00204 0.00256 -0.00086 -0.00751 189 4YZ 0.00003 -0.00207 -0.00029 0.00232 0.01288 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 1 1 C 1S 0.01111 -0.12383 -0.00143 0.02148 -0.01654 2 2S -0.02088 0.24000 0.00195 -0.04460 0.03346 3 2PX 0.09373 -0.01781 0.00585 0.08451 -0.12368 4 2PY -0.05209 -0.01856 0.00996 -0.01796 0.08361 5 2PZ -0.01250 0.00644 0.00241 -0.00630 0.00165 6 3S -0.02238 0.20502 0.00935 -0.04162 0.03908 7 3PX 0.01618 0.00331 0.00342 0.02833 -0.02674 8 3PY -0.00829 -0.00453 0.00047 -0.00312 0.02180 9 3PZ -0.00893 0.00113 0.00471 0.00028 0.00144 10 4XX -0.00140 -0.00084 -0.00008 -0.00136 0.00140 11 4YY 0.00488 -0.00730 -0.00114 0.00470 -0.00494 12 4ZZ -0.00068 -0.00066 0.00007 -0.00062 0.00076 13 4XY -0.00257 -0.00642 0.00095 0.00054 0.00399 14 4XZ 0.00795 -0.00210 0.00051 0.00337 -0.00516 15 4YZ -0.00412 -0.00285 0.00111 -0.00092 0.00273 16 2 H 1S -0.00368 0.07761 0.00070 -0.01226 0.01474 17 2S -0.00328 0.01834 -0.00130 -0.00156 0.00672 18 3 C 1S 0.10624 -0.06310 0.00399 0.04878 -0.06531 19 2S -0.20695 0.12603 -0.00651 -0.09912 0.13371 20 2PX -0.00457 0.05688 0.00505 -0.01333 0.01735 21 2PY -0.01158 -0.01280 0.00191 0.00075 0.01190 22 2PZ -0.05074 -0.07623 -0.00059 0.06253 -0.08437 23 3S -0.14962 0.07284 -0.00992 -0.07525 0.09791 24 3PX 0.00675 -0.00813 -0.00103 0.01116 -0.01442 25 3PY -0.00587 0.00393 0.00028 -0.00555 0.00888 26 3PZ -0.00539 -0.02419 -0.00029 0.01634 -0.03206 27 4XX 0.00307 0.00540 0.00065 -0.00168 0.00265 28 4YY 0.00960 -0.00421 0.00026 0.00312 -0.00406 29 4ZZ -0.00497 -0.00622 0.00001 0.00455 -0.00597 30 4XY 0.00307 -0.00449 0.00056 0.00308 -0.00268 31 4XZ -0.00148 -0.00491 0.00012 0.00014 -0.00035 32 4YZ 0.00112 0.00055 0.00029 0.00067 -0.00208 33 4 H 1S -0.06029 0.03698 -0.00390 -0.04660 0.06501 34 2S -0.01165 0.00208 -0.00250 -0.01553 0.01992 35 5 C 1S 0.10624 0.06310 0.00399 -0.04878 0.06531 36 2S -0.20695 -0.12603 -0.00651 0.09912 -0.13371 37 2PX -0.00457 -0.05688 0.00505 0.01333 -0.01735 38 2PY -0.01158 0.01280 0.00191 -0.00075 -0.01190 39 2PZ 0.05074 -0.07623 0.00059 0.06253 -0.08437 40 3S -0.14962 -0.07284 -0.00992 0.07525 -0.09791 41 3PX 0.00675 0.00813 -0.00103 -0.01116 0.01442 42 3PY -0.00587 -0.00393 0.00028 0.00555 -0.00888 43 3PZ 0.00539 -0.02419 0.00029 0.01634 -0.03206 44 4XX 0.00307 -0.00540 0.00065 0.00168 -0.00265 45 4YY 0.00960 0.00421 0.00026 -0.00312 0.00406 46 4ZZ -0.00497 0.00622 0.00001 -0.00455 0.00597 47 4XY 0.00307 0.00449 0.00056 -0.00308 0.00268 48 4XZ 0.00148 -0.00491 -0.00012 0.00014 -0.00035 49 4YZ -0.00112 0.00055 -0.00029 0.00067 -0.00208 50 6 H 1S -0.06029 -0.03698 -0.00390 0.04660 -0.06501 51 2S -0.01165 -0.00208 -0.00250 0.01553 -0.01992 52 7 C 1S 0.01111 0.12383 -0.00143 -0.02148 0.01654 53 2S -0.02088 -0.24000 0.00195 0.04460 -0.03346 54 2PX 0.09373 0.01781 0.00585 -0.08451 0.12368 55 2PY -0.05209 0.01856 0.00996 0.01796 -0.08361 56 2PZ 0.01250 0.00644 -0.00241 -0.00630 0.00165 57 3S -0.02238 -0.20502 0.00935 0.04162 -0.03908 58 3PX 0.01618 -0.00331 0.00342 -0.02833 0.02674 59 3PY -0.00829 0.00453 0.00047 0.00312 -0.02180 60 3PZ 0.00893 0.00113 -0.00471 0.00028 0.00144 61 4XX -0.00140 0.00084 -0.00008 0.00136 -0.00140 62 4YY 0.00488 0.00730 -0.00114 -0.00470 0.00494 63 4ZZ -0.00068 0.00066 0.00007 0.00062 -0.00076 64 4XY -0.00257 0.00642 0.00095 -0.00054 -0.00399 65 4XZ -0.00795 -0.00210 -0.00051 0.00337 -0.00516 66 4YZ 0.00412 -0.00285 -0.00111 -0.00092 0.00273 67 8 H 1S -0.00368 -0.07761 0.00070 0.01226 -0.01474 68 2S -0.00328 -0.01834 -0.00130 0.00156 -0.00672 69 9 C 1S -0.11055 0.06889 0.01226 0.03368 -0.09292 70 2S 0.21312 -0.13379 -0.02382 -0.06948 0.18788 71 2PX 0.01862 0.03268 0.00231 -0.01859 0.01656 72 2PY -0.01340 -0.02894 0.01597 0.00122 -0.01618 73 2PZ -0.03718 -0.06702 0.00485 -0.03441 0.09427 74 3S 0.18637 -0.10958 -0.02841 -0.05941 0.18481 75 3PX 0.00680 0.00447 0.00204 -0.00846 0.01281 76 3PY -0.00303 -0.00106 0.00732 0.00239 -0.00799 77 3PZ -0.00610 -0.01619 -0.00043 -0.01308 0.03916 78 4XX -0.00301 -0.00347 0.00014 -0.00023 0.00213 79 4YY -0.00239 -0.00240 0.00072 -0.00103 0.00229 80 4ZZ 0.00371 0.00769 -0.00059 0.00378 -0.01031 81 4XY 0.00305 0.00336 -0.00019 -0.00217 0.00333 82 4XZ 0.00125 0.00256 -0.00009 -0.00181 0.00214 83 4YZ -0.00093 -0.00241 0.00011 0.00032 -0.00186 84 10 H 1S 0.07127 -0.04460 -0.00442 -0.04094 0.09016 85 2S 0.01671 -0.01068 0.00244 -0.01925 0.03178 86 11 H 1S 0.06861 -0.04510 -0.01416 -0.02920 0.08860 87 2S 0.01635 -0.00859 -0.00340 -0.01120 0.03288 88 12 C 1S -0.11055 -0.06889 0.01226 -0.03368 0.09292 89 2S 0.21312 0.13379 -0.02382 0.06948 -0.18788 90 2PX 0.01862 -0.03268 0.00231 0.01859 -0.01656 91 2PY -0.01340 0.02894 0.01597 -0.00122 0.01618 92 2PZ 0.03718 -0.06702 -0.00485 -0.03441 0.09427 93 3S 0.18637 0.10958 -0.02841 0.05941 -0.18481 94 3PX 0.00680 -0.00447 0.00204 0.00846 -0.01281 95 3PY -0.00303 0.00106 0.00732 -0.00239 0.00799 96 3PZ 0.00610 -0.01619 0.00043 -0.01308 0.03916 97 4XX -0.00301 0.00347 0.00014 0.00023 -0.00213 98 4YY -0.00239 0.00240 0.00072 0.00103 -0.00229 99 4ZZ 0.00371 -0.00769 -0.00059 -0.00378 0.01031 100 4XY 0.00305 -0.00336 -0.00019 0.00217 -0.00333 101 4XZ -0.00125 0.00256 0.00009 -0.00181 0.00214 102 4YZ 0.00093 -0.00241 -0.00011 0.00032 -0.00186 103 13 H 1S 0.07127 0.04460 -0.00442 0.04094 -0.09016 104 2S 0.01671 0.01068 0.00244 0.01925 -0.03178 105 14 H 1S 0.06861 0.04510 -0.01416 0.02920 -0.08860 106 2S 0.01635 0.00859 -0.00340 0.01120 -0.03288 107 15 C 1S -0.00899 0.00000 -0.12550 0.00000 0.00000 108 2S 0.01866 0.00000 0.26474 0.00000 0.00000 109 2PX 0.00114 0.00000 -0.02926 0.00000 0.00000 110 2PY 0.00189 0.00000 0.08974 0.00000 0.00000 111 2PZ 0.00000 0.02033 0.00000 0.19054 0.10874 112 3S 0.01546 0.00000 0.24904 0.00000 0.00000 113 3PX 0.00125 0.00000 -0.00541 0.00000 0.00000 114 3PY 0.00179 0.00000 0.03687 0.00000 0.00000 115 3PZ 0.00000 0.00352 0.00000 0.04991 0.02941 116 4XX -0.00018 0.00000 0.00619 0.00000 0.00000 117 4YY -0.00069 0.00000 -0.00320 0.00000 0.00000 118 4ZZ 0.00018 0.00000 -0.01318 0.00000 0.00000 119 4XY -0.00006 0.00000 0.00308 0.00000 0.00000 120 4XZ 0.00000 0.00097 0.00000 0.00344 0.00233 121 4YZ 0.00000 -0.00231 0.00000 -0.01681 -0.00943 122 16 C 1S 0.00173 0.01291 -0.06743 0.08867 0.04488 123 2S -0.00362 -0.02431 0.13624 -0.18326 -0.09106 124 2PX 0.00959 0.00039 0.09437 -0.01957 0.00098 125 2PY -0.00412 0.01292 -0.08221 -0.01899 -0.01230 126 2PZ 0.00113 -0.01632 -0.14872 -0.12260 -0.06161 127 3S -0.00388 -0.03257 0.12086 -0.17203 -0.10163 128 3PX 0.00227 0.00542 0.02663 -0.01792 0.00345 129 3PY -0.00273 0.00414 -0.02110 0.01077 -0.00587 130 3PZ -0.00055 0.00231 -0.02742 -0.02804 -0.01128 131 4XX -0.00072 0.00001 -0.00619 -0.00038 -0.00093 132 4YY 0.00085 0.00050 -0.01164 0.00358 0.00223 133 4ZZ -0.00005 0.00106 0.00676 0.00671 0.00339 134 4XY -0.00024 -0.00031 0.00654 0.00767 0.00382 135 4XZ 0.00009 -0.00037 0.00738 -0.00400 -0.00080 136 4YZ -0.00031 0.00114 -0.00834 -0.00291 -0.00203 137 17 C 1S 0.00173 -0.01291 -0.06743 -0.08867 -0.04488 138 2S -0.00362 0.02431 0.13624 0.18326 0.09106 139 2PX 0.00959 -0.00039 0.09437 0.01957 -0.00098 140 2PY -0.00412 -0.01292 -0.08221 0.01899 0.01230 141 2PZ -0.00113 -0.01632 0.14872 -0.12260 -0.06161 142 3S -0.00388 0.03257 0.12086 0.17203 0.10163 143 3PX 0.00227 -0.00542 0.02663 0.01792 -0.00345 144 3PY -0.00273 -0.00414 -0.02110 -0.01077 0.00587 145 3PZ 0.00055 0.00231 0.02742 -0.02804 -0.01128 146 4XX -0.00072 -0.00001 -0.00619 0.00038 0.00093 147 4YY 0.00085 -0.00050 -0.01164 -0.00358 -0.00223 148 4ZZ -0.00005 -0.00106 0.00676 -0.00671 -0.00339 149 4XY -0.00024 0.00031 0.00654 -0.00767 -0.00382 150 4XZ -0.00009 -0.00037 -0.00738 -0.00400 -0.00080 151 4YZ 0.00031 0.00114 0.00834 -0.00291 -0.00203 152 18 H 1S 0.00636 0.00000 0.11737 0.00000 0.00000 153 2S 0.00074 0.00000 0.03372 0.00000 0.00000 154 19 H 1S 0.00350 -0.01587 0.05608 -0.11145 -0.04948 155 2S 0.00438 -0.00904 0.01647 -0.04731 -0.01844 156 20 H 1S 0.00350 0.01587 0.05608 0.11145 0.04948 157 2S 0.00438 0.00904 0.01647 0.04731 0.01844 158 21 H 1S 0.00563 0.00000 0.11789 0.00000 0.00000 159 2S 0.00069 0.00000 0.03919 0.00000 0.00000 160 22 O 1S -0.00040 0.00740 0.06977 0.02366 0.01386 161 2S 0.00086 -0.01624 -0.16285 -0.05591 -0.03068 162 2PX -0.00147 0.00514 -0.04045 0.12307 0.06182 163 2PY 0.01218 -0.01778 0.10122 -0.18271 -0.10707 164 2PZ 0.00340 -0.00707 0.08531 -0.05074 -0.02950 165 3S 0.00176 -0.02376 -0.21441 -0.06860 -0.05019 166 3PX 0.00045 0.00186 -0.01495 0.06007 0.02626 167 3PY 0.00513 -0.00621 0.04073 -0.08557 -0.04719 168 3PZ 0.00170 -0.00426 0.04645 -0.02024 -0.01409 169 4XX -0.00016 0.00089 -0.00013 0.00463 0.00292 170 4YY -0.00036 0.00108 0.00066 0.00273 0.00227 171 4ZZ 0.00037 -0.00002 0.00964 -0.00354 -0.00125 172 4XY -0.00018 -0.00028 -0.00005 -0.00574 -0.00244 173 4XZ -0.00006 0.00012 0.00058 0.00442 0.00206 174 4YZ 0.00100 -0.00056 0.00459 -0.00758 -0.00415 175 23 O 1S -0.00040 -0.00740 0.06977 -0.02366 -0.01386 176 2S 0.00086 0.01624 -0.16285 0.05591 0.03068 177 2PX -0.00147 -0.00514 -0.04045 -0.12307 -0.06182 178 2PY 0.01218 0.01778 0.10122 0.18271 0.10707 179 2PZ -0.00340 -0.00707 -0.08531 -0.05074 -0.02950 180 3S 0.00176 0.02376 -0.21441 0.06860 0.05019 181 3PX 0.00045 -0.00186 -0.01495 -0.06007 -0.02626 182 3PY 0.00513 0.00621 0.04073 0.08557 0.04719 183 3PZ -0.00170 -0.00426 -0.04645 -0.02024 -0.01409 184 4XX -0.00016 -0.00089 -0.00013 -0.00463 -0.00292 185 4YY -0.00036 -0.00108 0.00066 -0.00273 -0.00227 186 4ZZ 0.00037 0.00002 0.00964 0.00354 0.00125 187 4XY -0.00018 0.00028 -0.00005 0.00574 0.00244 188 4XZ 0.00006 0.00012 -0.00058 0.00442 0.00206 189 4YZ -0.00100 -0.00056 -0.00459 -0.00758 -0.00415 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 1 1 C 1S -0.10190 0.01259 -0.00928 0.00853 0.05985 2 2S 0.20613 -0.02572 0.01815 -0.01987 -0.12489 3 2PX 0.00522 0.01583 -0.02813 -0.00686 -0.07698 4 2PY 0.00490 0.01668 -0.03677 -0.02443 -0.01421 5 2PZ -0.07417 -0.02937 0.01522 0.20214 0.11460 6 3S 0.19023 -0.02822 0.02650 -0.02165 -0.13288 7 3PX 0.01128 0.00518 -0.00890 0.00106 -0.04248 8 3PY 0.00390 0.01203 -0.01482 -0.00525 -0.00404 9 3PZ -0.03168 -0.01518 0.01006 0.08185 0.04979 10 4XX -0.00814 0.00227 -0.00144 -0.00172 0.01136 11 4YY -0.00824 0.00105 -0.00208 0.00014 0.00658 12 4ZZ 0.00398 -0.00035 -0.00028 -0.00246 -0.01070 13 4XY 0.00022 0.00117 -0.00057 0.00175 -0.00372 14 4XZ 0.00058 0.00018 -0.00157 -0.00197 -0.00131 15 4YZ -0.00177 0.00014 -0.00179 -0.00068 0.00208 16 2 H 1S 0.11594 0.00614 -0.00300 -0.11394 -0.12717 17 2S 0.05033 0.00713 -0.00330 -0.06907 -0.07882 18 3 C 1S 0.05845 -0.01090 -0.00235 0.00660 -0.06596 19 2S -0.11866 0.02267 0.00933 -0.01361 0.13624 20 2PX 0.11860 -0.05577 0.02868 0.16568 -0.08020 21 2PY -0.03663 0.02237 -0.04194 -0.07606 0.03238 22 2PZ -0.13440 0.00829 0.00182 0.11883 -0.07721 23 3S -0.10308 0.02505 -0.00649 -0.02696 0.13748 24 3PX 0.03833 -0.01641 0.00088 0.05351 -0.04403 25 3PY -0.01229 0.00564 -0.02134 -0.02402 0.01681 26 3PZ -0.03056 0.00052 -0.00088 0.03598 -0.02319 27 4XX 0.00655 -0.00074 -0.00002 -0.00106 0.00152 28 4YY 0.00366 -0.00084 -0.00057 -0.00135 -0.00217 29 4ZZ -0.00402 0.00138 0.00071 -0.00242 -0.00884 30 4XY 0.00165 -0.00084 -0.00177 0.00235 -0.00539 31 4XZ -0.00623 0.00036 -0.00056 0.00215 0.01050 32 4YZ 0.00205 -0.00071 -0.00017 0.00033 -0.00428 33 4 H 1S -0.06479 0.03302 -0.01748 -0.11825 0.12807 34 2S -0.02650 0.02056 -0.01780 -0.07924 0.07733 35 5 C 1S 0.05845 -0.01090 -0.00235 0.00660 0.06596 36 2S -0.11866 0.02267 0.00933 -0.01361 -0.13624 37 2PX 0.11860 -0.05577 0.02868 0.16568 0.08020 38 2PY -0.03663 0.02237 -0.04194 -0.07606 -0.03238 39 2PZ 0.13440 -0.00829 -0.00182 -0.11883 -0.07721 40 3S -0.10308 0.02505 -0.00649 -0.02696 -0.13748 41 3PX 0.03833 -0.01641 0.00088 0.05351 0.04403 42 3PY -0.01229 0.00564 -0.02134 -0.02402 -0.01681 43 3PZ 0.03056 -0.00052 0.00088 -0.03598 -0.02319 44 4XX 0.00655 -0.00074 -0.00002 -0.00106 -0.00152 45 4YY 0.00366 -0.00084 -0.00057 -0.00135 0.00217 46 4ZZ -0.00402 0.00138 0.00071 -0.00242 0.00884 47 4XY 0.00165 -0.00084 -0.00177 0.00235 0.00539 48 4XZ 0.00623 -0.00036 0.00056 -0.00215 0.01050 49 4YZ -0.00205 0.00071 0.00017 -0.00033 -0.00428 50 6 H 1S -0.06479 0.03302 -0.01748 -0.11825 -0.12807 51 2S -0.02650 0.02056 -0.01780 -0.07924 -0.07733 52 7 C 1S -0.10190 0.01259 -0.00928 0.00853 -0.05985 53 2S 0.20613 -0.02572 0.01815 -0.01987 0.12489 54 2PX 0.00522 0.01583 -0.02813 -0.00686 0.07698 55 2PY 0.00490 0.01668 -0.03677 -0.02443 0.01421 56 2PZ 0.07417 0.02937 -0.01522 -0.20214 0.11460 57 3S 0.19023 -0.02822 0.02650 -0.02165 0.13288 58 3PX 0.01128 0.00518 -0.00890 0.00106 0.04248 59 3PY 0.00390 0.01203 -0.01482 -0.00525 0.00404 60 3PZ 0.03168 0.01518 -0.01006 -0.08185 0.04979 61 4XX -0.00814 0.00227 -0.00144 -0.00172 -0.01136 62 4YY -0.00824 0.00105 -0.00208 0.00014 -0.00658 63 4ZZ 0.00398 -0.00035 -0.00028 -0.00246 0.01070 64 4XY 0.00022 0.00117 -0.00057 0.00175 0.00372 65 4XZ -0.00058 -0.00018 0.00157 0.00197 -0.00131 66 4YZ 0.00177 -0.00014 0.00179 0.00068 0.00208 67 8 H 1S 0.11594 0.00614 -0.00300 -0.11394 0.12717 68 2S 0.05033 0.00713 -0.00330 -0.06907 0.07882 69 9 C 1S 0.04070 -0.00055 0.00047 0.00253 0.04567 70 2S -0.08231 0.00016 -0.00105 -0.00468 -0.09251 71 2PX -0.07204 0.04598 -0.05554 -0.09591 -0.05653 72 2PY 0.08042 0.00160 -0.02417 0.06514 0.09591 73 2PZ 0.07815 0.00869 0.00000 -0.09212 -0.03429 74 3S -0.08200 0.00458 -0.00440 -0.01097 -0.12495 75 3PX -0.02413 0.01340 -0.02141 -0.03973 -0.02435 76 3PY 0.02709 0.00453 -0.01238 0.02438 0.04122 77 3PZ 0.02369 0.00287 -0.00029 -0.03840 -0.01621 78 4XX 0.00247 0.00067 -0.00084 -0.00205 -0.00237 79 4YY 0.00245 -0.00037 0.00037 -0.00148 -0.00161 80 4ZZ -0.00226 -0.00009 -0.00018 -0.00060 0.00757 81 4XY -0.00679 0.00193 -0.00111 -0.00538 -0.00582 82 4XZ -0.00369 0.00018 -0.00057 0.00210 -0.00562 83 4YZ 0.00348 0.00053 -0.00023 -0.00268 0.00844 84 10 H 1S -0.04273 0.02717 -0.03103 -0.06040 -0.06687 85 2S -0.02045 0.02295 -0.02211 -0.03981 -0.03628 86 11 H 1S -0.04629 -0.00435 0.01782 -0.03886 -0.08954 87 2S -0.02120 -0.00130 0.01088 -0.02751 -0.05311 88 12 C 1S 0.04070 -0.00055 0.00047 0.00253 -0.04567 89 2S -0.08231 0.00016 -0.00105 -0.00468 0.09251 90 2PX -0.07204 0.04598 -0.05554 -0.09591 0.05653 91 2PY 0.08042 0.00160 -0.02417 0.06514 -0.09591 92 2PZ -0.07815 -0.00869 0.00000 0.09212 -0.03429 93 3S -0.08200 0.00458 -0.00440 -0.01097 0.12495 94 3PX -0.02413 0.01340 -0.02141 -0.03973 0.02435 95 3PY 0.02709 0.00453 -0.01238 0.02438 -0.04122 96 3PZ -0.02369 -0.00287 0.00029 0.03840 -0.01621 97 4XX 0.00247 0.00067 -0.00084 -0.00205 0.00237 98 4YY 0.00245 -0.00037 0.00037 -0.00148 0.00161 99 4ZZ -0.00226 -0.00009 -0.00018 -0.00060 -0.00757 100 4XY -0.00679 0.00193 -0.00111 -0.00538 0.00582 101 4XZ 0.00369 -0.00018 0.00057 -0.00210 -0.00562 102 4YZ -0.00348 -0.00053 0.00023 0.00268 0.00844 103 13 H 1S -0.04273 0.02717 -0.03103 -0.06040 0.06687 104 2S -0.02045 0.02295 -0.02211 -0.03981 0.03628 105 14 H 1S -0.04629 -0.00435 0.01782 -0.03886 0.08954 106 2S -0.02120 -0.00130 0.01088 -0.02751 0.05311 107 15 C 1S -0.00170 -0.00799 -0.00617 0.00293 0.00000 108 2S 0.00473 0.01625 0.01172 -0.00568 0.00000 109 2PX -0.01695 -0.04302 0.34139 -0.05962 0.00000 110 2PY 0.01517 0.20376 0.11755 0.04162 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.09022 112 3S 0.00453 0.03587 0.02022 -0.00546 0.00000 113 3PX -0.00686 -0.01506 0.14606 -0.02864 0.00000 114 3PY 0.00585 0.06427 0.04595 0.01735 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.03622 116 4XX 0.00033 0.00858 -0.00264 0.00255 0.00000 117 4YY -0.00153 -0.01014 0.00514 -0.00337 0.00000 118 4ZZ 0.00064 -0.00082 -0.00162 0.00071 0.00000 119 4XY 0.00153 0.01016 0.00346 0.00243 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00103 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00457 122 16 C 1S 0.00881 -0.00678 0.00870 -0.00118 -0.00727 123 2S -0.01985 0.01227 -0.01792 0.00209 0.01256 124 2PX -0.00648 0.13482 0.04016 0.00955 0.05799 125 2PY -0.02566 -0.05774 0.10470 -0.03578 -0.06158 126 2PZ 0.04658 0.21743 0.01427 0.03980 0.01432 127 3S -0.00692 0.03720 -0.02144 0.00964 0.02717 128 3PX -0.00647 0.04205 0.02311 0.00172 0.00902 129 3PY -0.00770 -0.01421 0.04874 -0.01169 -0.01896 130 3PZ 0.01443 0.06585 0.00114 0.01151 0.00622 131 4XX 0.00139 0.00466 -0.00661 0.00176 0.00026 132 4YY 0.00114 -0.00187 0.01051 -0.00124 -0.00206 133 4ZZ -0.00083 0.00059 -0.00177 -0.00001 0.00143 134 4XY 0.00105 0.00106 0.00002 0.00121 0.00358 135 4XZ -0.00077 -0.00165 -0.00162 0.00002 0.00633 136 4YZ 0.00099 0.00714 -0.00138 0.00408 -0.00666 137 17 C 1S 0.00881 -0.00678 0.00870 -0.00118 0.00727 138 2S -0.01985 0.01227 -0.01792 0.00209 -0.01256 139 2PX -0.00648 0.13482 0.04016 0.00955 -0.05799 140 2PY -0.02566 -0.05774 0.10470 -0.03578 0.06158 141 2PZ -0.04658 -0.21743 -0.01427 -0.03980 0.01432 142 3S -0.00692 0.03720 -0.02144 0.00964 -0.02717 143 3PX -0.00647 0.04205 0.02311 0.00172 -0.00902 144 3PY -0.00770 -0.01421 0.04874 -0.01169 0.01896 145 3PZ -0.01443 -0.06585 -0.00114 -0.01151 0.00622 146 4XX 0.00139 0.00466 -0.00661 0.00176 -0.00026 147 4YY 0.00114 -0.00187 0.01051 -0.00124 0.00206 148 4ZZ -0.00083 0.00059 -0.00177 -0.00001 -0.00143 149 4XY 0.00105 0.00106 0.00002 0.00121 -0.00358 150 4XZ 0.00077 0.00165 0.00162 -0.00002 0.00633 151 4YZ -0.00099 -0.00714 0.00138 -0.00408 -0.00666 152 18 H 1S 0.00258 0.07561 0.15177 -0.00252 0.00000 153 2S 0.00192 0.05462 0.09217 0.00226 0.00000 154 19 H 1S 0.00734 0.12868 -0.00791 0.01869 0.05128 155 2S 0.00510 0.08380 -0.00863 0.00894 0.04019 156 20 H 1S 0.00734 0.12868 -0.00791 0.01869 -0.05128 157 2S 0.00510 0.08380 -0.00863 0.00894 -0.04019 158 21 H 1S 0.00992 0.05257 -0.14686 0.03186 0.00000 159 2S 0.00326 0.03540 -0.09044 0.01691 0.00000 160 22 O 1S -0.00714 -0.03100 0.01203 -0.01353 -0.00506 161 2S 0.01759 0.07135 -0.02259 0.03027 0.01043 162 2PX -0.01271 0.03918 0.21123 -0.02026 0.04797 163 2PY 0.00052 0.02470 0.07639 -0.00496 -0.09819 164 2PZ -0.02708 -0.20565 0.02748 -0.06722 -0.01475 165 3S 0.01961 0.10270 -0.05797 0.05107 0.02823 166 3PX -0.00771 0.01898 0.11919 -0.01117 0.02383 167 3PY 0.00319 0.02179 0.04770 0.00036 -0.05228 168 3PZ -0.01600 -0.12146 0.01150 -0.03847 -0.00481 169 4XX 0.00041 0.00773 0.00411 0.00093 -0.00027 170 4YY 0.00185 0.00787 -0.00095 0.00237 -0.00100 171 4ZZ -0.00183 -0.01783 0.00217 -0.00563 -0.00138 172 4XY -0.00006 -0.00311 0.00350 -0.00141 -0.00056 173 4XZ -0.00200 -0.00442 0.01510 -0.00348 0.00187 174 4YZ 0.00171 0.00925 0.00573 0.00110 -0.00433 175 23 O 1S -0.00714 -0.03100 0.01203 -0.01353 0.00506 176 2S 0.01759 0.07135 -0.02259 0.03027 -0.01043 177 2PX -0.01271 0.03918 0.21123 -0.02026 -0.04797 178 2PY 0.00052 0.02470 0.07639 -0.00496 0.09819 179 2PZ 0.02708 0.20565 -0.02748 0.06722 -0.01475 180 3S 0.01961 0.10270 -0.05797 0.05107 -0.02823 181 3PX -0.00771 0.01898 0.11919 -0.01117 -0.02383 182 3PY 0.00319 0.02179 0.04770 0.00036 0.05228 183 3PZ 0.01600 0.12146 -0.01150 0.03847 -0.00481 184 4XX 0.00041 0.00773 0.00411 0.00093 0.00027 185 4YY 0.00185 0.00787 -0.00095 0.00237 0.00100 186 4ZZ -0.00183 -0.01783 0.00217 -0.00563 0.00138 187 4XY -0.00006 -0.00311 0.00350 -0.00141 0.00056 188 4XZ 0.00200 0.00442 -0.01510 0.00348 0.00187 189 4YZ -0.00171 -0.00925 -0.00573 -0.00110 -0.00433 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 1 1 C 1S -0.00339 0.02705 0.00009 -0.00108 -0.02666 2 2S 0.00575 -0.05463 -0.00167 0.00168 0.06291 3 2PX 0.07849 -0.01322 0.02383 0.23027 -0.06604 4 2PY 0.02755 0.02378 0.05387 -0.14843 -0.07352 5 2PZ 0.02373 0.03900 0.01060 -0.03116 0.26785 6 3S 0.01476 -0.07821 0.00696 0.01373 0.08741 7 3PX 0.03217 0.00701 0.01204 0.07457 -0.03259 8 3PY 0.01388 0.00670 0.02310 -0.05358 -0.02931 9 3PZ 0.01521 0.00840 0.01334 -0.00547 0.07494 10 4XX 0.00333 0.00633 0.00121 -0.00492 0.00201 11 4YY -0.00549 0.00123 -0.00107 0.00397 0.00213 12 4ZZ 0.00120 -0.00413 0.00074 0.00235 -0.01220 13 4XY -0.00088 0.00059 -0.00109 -0.00210 -0.00072 14 4XZ 0.00202 0.00008 0.00107 0.00380 -0.00285 15 4YZ 0.00146 0.00120 0.00204 -0.00381 -0.00061 16 2 H 1S -0.00526 -0.04744 -0.00171 0.01723 -0.14876 17 2S -0.00398 -0.03229 0.00269 0.01648 -0.15129 18 3 C 1S -0.00264 -0.02760 0.00240 0.00474 -0.00868 19 2S 0.00833 0.05881 -0.00485 -0.00977 0.02298 20 2PX -0.00837 -0.04835 0.01799 -0.17668 0.17986 21 2PY 0.02552 0.02539 0.03927 0.00436 -0.08808 22 2PZ 0.06128 -0.03368 0.00962 0.19370 0.01384 23 3S 0.00203 0.06823 -0.00680 -0.01263 0.02899 24 3PX -0.00442 -0.01266 0.00708 -0.06670 0.03024 25 3PY 0.01168 0.00263 0.02088 -0.00357 -0.02637 26 3PZ 0.01739 -0.01953 0.00208 0.07022 0.03522 27 4XX 0.00047 0.00162 0.00092 -0.00348 0.00319 28 4YY -0.00169 -0.00125 -0.00048 0.00202 -0.00013 29 4ZZ 0.00107 -0.00304 -0.00031 0.00312 -0.00826 30 4XY 0.00142 -0.00227 0.00274 -0.00258 -0.00098 31 4XZ 0.00131 0.00533 0.00071 0.00129 -0.01036 32 4YZ 0.00028 -0.00283 0.00068 -0.00043 0.00635 33 4 H 1S -0.00456 0.06595 -0.00440 0.02100 -0.10617 34 2S -0.00667 0.04509 -0.00460 0.02019 -0.10361 35 5 C 1S -0.00264 0.02760 0.00240 0.00474 0.00868 36 2S 0.00833 -0.05881 -0.00485 -0.00977 -0.02298 37 2PX -0.00837 0.04835 0.01799 -0.17668 -0.17986 38 2PY 0.02552 -0.02539 0.03927 0.00436 0.08808 39 2PZ -0.06128 -0.03368 -0.00962 -0.19370 0.01384 40 3S 0.00203 -0.06823 -0.00680 -0.01263 -0.02899 41 3PX -0.00442 0.01266 0.00708 -0.06670 -0.03024 42 3PY 0.01168 -0.00263 0.02088 -0.00357 0.02637 43 3PZ -0.01739 -0.01953 -0.00208 -0.07022 0.03522 44 4XX 0.00047 -0.00162 0.00092 -0.00348 -0.00319 45 4YY -0.00169 0.00125 -0.00048 0.00202 0.00013 46 4ZZ 0.00107 0.00304 -0.00031 0.00312 0.00826 47 4XY 0.00142 0.00227 0.00274 -0.00258 0.00098 48 4XZ -0.00131 0.00533 -0.00071 -0.00129 -0.01036 49 4YZ -0.00028 -0.00283 -0.00068 0.00043 0.00635 50 6 H 1S -0.00456 -0.06595 -0.00440 0.02100 0.10617 51 2S -0.00667 -0.04509 -0.00460 0.02019 0.10361 52 7 C 1S -0.00339 -0.02705 0.00009 -0.00108 0.02666 53 2S 0.00575 0.05463 -0.00167 0.00168 -0.06291 54 2PX 0.07849 0.01322 0.02383 0.23027 0.06604 55 2PY 0.02755 -0.02378 0.05387 -0.14843 0.07352 56 2PZ -0.02373 0.03900 -0.01060 0.03116 0.26785 57 3S 0.01476 0.07821 0.00696 0.01373 -0.08741 58 3PX 0.03217 -0.00701 0.01204 0.07457 0.03259 59 3PY 0.01388 -0.00670 0.02310 -0.05358 0.02931 60 3PZ -0.01521 0.00840 -0.01334 0.00547 0.07494 61 4XX 0.00333 -0.00633 0.00121 -0.00492 -0.00201 62 4YY -0.00549 -0.00123 -0.00107 0.00397 -0.00213 63 4ZZ 0.00120 0.00413 0.00074 0.00235 0.01220 64 4XY -0.00088 -0.00059 -0.00109 -0.00210 0.00072 65 4XZ -0.00202 0.00008 -0.00107 -0.00380 -0.00285 66 4YZ -0.00146 0.00120 -0.00204 0.00381 -0.00061 67 8 H 1S -0.00526 0.04744 -0.00171 0.01723 0.14876 68 2S -0.00398 0.03229 0.00269 0.01648 0.15129 69 9 C 1S 0.00078 0.00722 -0.00408 -0.00367 0.00875 70 2S -0.00132 -0.01265 0.00954 0.00881 -0.01490 71 2PX 0.13921 -0.05267 0.10835 -0.16393 0.14477 72 2PY 0.20973 0.00653 0.09185 0.11207 -0.02583 73 2PZ 0.00036 -0.00189 -0.02191 0.13296 0.01532 74 3S -0.00479 -0.02627 0.00948 0.02054 -0.06317 75 3PX 0.06148 -0.01886 0.05195 -0.07196 0.06738 76 3PY 0.09158 -0.00716 0.03528 0.04793 -0.00821 77 3PZ -0.00054 0.00938 -0.00667 0.06657 0.03969 78 4XX 0.00720 -0.00099 0.00402 -0.00299 -0.00019 79 4YY -0.00866 0.00046 -0.00513 0.00223 -0.00291 80 4ZZ -0.00004 0.00202 0.00104 -0.00154 0.00510 81 4XY -0.00239 -0.00244 -0.00065 -0.00408 0.00623 82 4XZ 0.00201 -0.00436 0.00163 -0.00189 0.00696 83 4YZ 0.00157 0.00105 0.00049 0.00198 0.00143 84 10 H 1S 0.09805 -0.04061 0.06512 -0.05052 0.07714 85 2S 0.07763 -0.03793 0.04254 -0.04872 0.06554 86 11 H 1S -0.13168 -0.00337 -0.06569 -0.00961 -0.01169 87 2S -0.09849 -0.00532 -0.05388 -0.01196 -0.00672 88 12 C 1S 0.00078 -0.00722 -0.00408 -0.00367 -0.00875 89 2S -0.00132 0.01265 0.00954 0.00881 0.01490 90 2PX 0.13921 0.05267 0.10835 -0.16393 -0.14477 91 2PY 0.20973 -0.00653 0.09185 0.11207 0.02583 92 2PZ -0.00036 -0.00189 0.02191 -0.13296 0.01532 93 3S -0.00479 0.02627 0.00948 0.02054 0.06317 94 3PX 0.06148 0.01886 0.05195 -0.07196 -0.06738 95 3PY 0.09158 0.00716 0.03528 0.04793 0.00821 96 3PZ 0.00054 0.00938 0.00667 -0.06657 0.03969 97 4XX 0.00720 0.00099 0.00402 -0.00299 0.00019 98 4YY -0.00866 -0.00046 -0.00513 0.00223 0.00291 99 4ZZ -0.00004 -0.00202 0.00104 -0.00154 -0.00510 100 4XY -0.00239 0.00244 -0.00065 -0.00408 -0.00623 101 4XZ -0.00201 -0.00436 -0.00163 0.00189 0.00696 102 4YZ -0.00157 0.00105 -0.00049 -0.00198 0.00143 103 13 H 1S 0.09805 0.04061 0.06512 -0.05052 -0.07714 104 2S 0.07763 0.03793 0.04254 -0.04872 -0.06554 105 14 H 1S -0.13168 0.00337 -0.06569 -0.00961 0.01169 106 2S -0.09849 0.00532 -0.05388 -0.01196 0.00672 107 15 C 1S 0.01422 0.00000 -0.02213 -0.00481 0.00000 108 2S -0.02953 0.00000 0.04356 0.01005 0.00000 109 2PX 0.16278 0.00000 -0.02319 -0.04745 0.00000 110 2PY -0.14653 0.00000 0.26768 0.01863 0.00000 111 2PZ 0.00000 -0.19258 0.00000 0.00000 -0.03019 112 3S -0.03599 0.00000 0.06235 0.01051 0.00000 113 3PX 0.06678 0.00000 -0.00883 -0.01647 0.00000 114 3PY -0.05679 0.00000 0.09990 0.00636 0.00000 115 3PZ 0.00000 -0.08481 0.00000 0.00000 -0.00596 116 4XX -0.01538 0.00000 0.01591 0.00455 0.00000 117 4YY -0.00215 0.00000 0.01171 0.00168 0.00000 118 4ZZ 0.01758 0.00000 -0.02779 -0.00656 0.00000 119 4XY -0.00029 0.00000 0.00578 -0.00232 0.00000 120 4XZ 0.00000 -0.00421 0.00000 0.00000 -0.00341 121 4YZ 0.00000 0.00857 0.00000 0.00000 0.00155 122 16 C 1S 0.01976 0.03907 -0.00120 -0.00037 0.01173 123 2S -0.04490 -0.07672 0.00594 0.00410 -0.01812 124 2PX 0.05039 -0.19270 -0.20314 -0.02444 -0.02226 125 2PY -0.06113 0.11929 0.07440 0.03506 -0.00411 126 2PZ -0.00025 -0.06445 0.00050 0.01624 -0.00907 127 3S -0.05323 -0.13103 0.00425 -0.00471 -0.08514 128 3PX 0.01711 -0.05473 -0.07790 -0.00590 -0.00029 129 3PY -0.02731 0.03238 0.01621 0.01108 -0.00800 130 3PZ -0.00923 0.00143 0.00218 0.00684 0.02887 131 4XX 0.00053 -0.00159 -0.00341 -0.00105 0.00098 132 4YY 0.00564 0.00749 0.00364 0.00229 -0.00063 133 4ZZ -0.00143 -0.00156 -0.00209 -0.00056 0.00204 134 4XY 0.00215 -0.00508 -0.00267 -0.00240 0.00031 135 4XZ 0.00247 -0.02117 -0.00408 -0.00022 -0.00355 136 4YZ -0.00290 0.01267 0.00595 -0.00017 -0.00031 137 17 C 1S 0.01976 -0.03907 -0.00120 -0.00037 -0.01173 138 2S -0.04490 0.07672 0.00594 0.00410 0.01812 139 2PX 0.05039 0.19270 -0.20314 -0.02444 0.02226 140 2PY -0.06113 -0.11929 0.07440 0.03506 0.00411 141 2PZ 0.00025 -0.06445 -0.00050 -0.01624 -0.00907 142 3S -0.05323 0.13103 0.00425 -0.00471 0.08514 143 3PX 0.01711 0.05473 -0.07790 -0.00590 0.00029 144 3PY -0.02731 -0.03238 0.01621 0.01108 0.00800 145 3PZ 0.00923 0.00143 -0.00218 -0.00684 0.02887 146 4XX 0.00053 0.00159 -0.00341 -0.00105 -0.00098 147 4YY 0.00564 -0.00749 0.00364 0.00229 0.00063 148 4ZZ -0.00143 0.00156 -0.00209 -0.00056 -0.00204 149 4XY 0.00215 0.00508 -0.00267 -0.00240 -0.00031 150 4XZ -0.00247 -0.02117 0.00408 0.00022 -0.00355 151 4YZ 0.00290 0.01267 -0.00595 0.00017 -0.00031 152 18 H 1S -0.03417 0.00000 0.14778 -0.00072 0.00000 153 2S -0.02392 0.00000 0.10844 -0.00331 0.00000 154 19 H 1S 0.01762 -0.17739 -0.09700 -0.00891 -0.02029 155 2S 0.02826 -0.13970 -0.07205 -0.00585 -0.01263 156 20 H 1S 0.01762 0.17739 -0.09700 -0.00891 0.02029 157 2S 0.02826 0.13970 -0.07205 -0.00585 0.01263 158 21 H 1S -0.12956 0.00000 0.08189 0.03917 0.00000 159 2S -0.09073 0.00000 0.05735 0.03257 0.00000 160 22 O 1S -0.01026 0.01717 0.01852 0.00591 0.00590 161 2S 0.02376 -0.03781 -0.04254 -0.01225 -0.00927 162 2PX -0.02735 -0.06184 0.09745 0.02819 0.03726 163 2PY 0.12915 0.22474 -0.19754 -0.04916 0.02977 164 2PZ 0.05490 0.03585 -0.03817 0.01559 0.03588 165 3S 0.04566 -0.08337 -0.07698 -0.02608 -0.03741 166 3PX -0.00898 -0.02658 0.05152 0.01715 0.02474 167 3PY 0.06853 0.11872 -0.10833 -0.02770 0.02347 168 3PZ 0.02779 0.01194 -0.01585 0.01336 0.01959 169 4XX -0.00297 0.00340 0.00022 0.00108 0.00230 170 4YY -0.00430 0.00124 0.00751 0.00016 0.00019 171 4ZZ 0.00404 0.00197 -0.00337 0.00143 0.00256 172 4XY 0.00456 0.00008 -0.00245 -0.00178 -0.00047 173 4XZ 0.00088 -0.00240 0.00407 0.00080 0.00167 174 4YZ 0.00539 0.00936 -0.00788 -0.00225 0.00096 175 23 O 1S -0.01026 -0.01717 0.01852 0.00591 -0.00590 176 2S 0.02376 0.03781 -0.04254 -0.01225 0.00927 177 2PX -0.02735 0.06184 0.09745 0.02819 -0.03726 178 2PY 0.12915 -0.22474 -0.19754 -0.04916 -0.02977 179 2PZ -0.05490 0.03585 0.03817 -0.01559 0.03588 180 3S 0.04566 0.08337 -0.07698 -0.02608 0.03741 181 3PX -0.00898 0.02658 0.05152 0.01715 -0.02474 182 3PY 0.06853 -0.11872 -0.10833 -0.02770 -0.02347 183 3PZ -0.02779 0.01194 0.01585 -0.01336 0.01959 184 4XX -0.00297 -0.00340 0.00022 0.00108 -0.00230 185 4YY -0.00430 -0.00124 0.00751 0.00016 -0.00019 186 4ZZ 0.00404 -0.00197 -0.00337 0.00143 -0.00256 187 4XY 0.00456 -0.00008 -0.00245 -0.00178 0.00047 188 4XZ -0.00088 -0.00240 -0.00407 -0.00080 0.00167 189 4YZ -0.00539 0.00936 0.00788 0.00225 0.00096 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35122 -0.34582 1 1 C 1S 0.00040 -0.00306 0.00569 -0.00694 0.00639 2 2S -0.00152 0.00761 -0.01714 0.01700 -0.01794 3 2PX -0.03663 -0.02875 -0.04276 0.03906 0.07082 4 2PY 0.01289 -0.01470 -0.06013 0.02596 0.10673 5 2PZ -0.02943 0.03147 -0.12610 0.03718 -0.02178 6 3S -0.00560 0.00985 0.02466 0.02034 -0.00484 7 3PX 0.01708 -0.01243 -0.03422 0.03628 0.05151 8 3PY -0.01383 -0.00447 -0.05209 0.01225 0.05845 9 3PZ -0.01081 -0.00060 -0.01707 0.00500 -0.00418 10 4XX -0.00053 0.00268 -0.00611 0.00421 -0.00654 11 4YY -0.00088 -0.00260 0.00103 -0.00418 0.00645 12 4ZZ 0.00270 -0.00227 0.00597 -0.00113 0.00453 13 4XY 0.00120 0.00003 0.00078 -0.00186 0.00081 14 4XZ -0.01047 0.00385 -0.00075 0.00121 0.00122 15 4YZ 0.00422 -0.00450 -0.00171 0.00076 0.00246 16 2 H 1S 0.02110 -0.01890 0.07141 -0.01558 0.02343 17 2S 0.02028 -0.02646 0.07456 -0.03204 0.02578 18 3 C 1S -0.01887 0.00412 0.00774 -0.00532 0.00793 19 2S 0.04386 -0.00808 -0.00948 0.01313 -0.01959 20 2PX 0.12421 -0.03032 -0.05110 0.00123 0.01029 21 2PY -0.07043 -0.00826 -0.01642 0.01407 0.12820 22 2PZ 0.18942 -0.11923 -0.00623 -0.00273 0.08253 23 3S 0.06863 -0.01607 -0.08487 0.02837 -0.00543 24 3PX 0.04608 -0.01359 -0.05041 0.00503 0.01503 25 3PY -0.02685 -0.01343 -0.00883 -0.00310 0.07370 26 3PZ 0.05036 -0.03664 -0.02489 -0.00253 0.02836 27 4XX -0.00860 0.00450 -0.00298 0.00221 0.00022 28 4YY -0.00332 0.00156 0.00136 -0.00071 -0.00004 29 4ZZ 0.00574 -0.00241 0.00511 -0.00115 0.00060 30 4XY 0.00520 -0.00400 -0.00151 0.00003 0.00542 31 4XZ -0.00237 0.00049 0.00159 0.00081 0.00109 32 4YZ 0.00132 -0.00129 0.00157 -0.00126 0.00261 33 4 H 1S -0.12062 0.04943 0.01527 0.01175 -0.01044 34 2S -0.11934 0.04867 0.00095 0.00445 -0.01305 35 5 C 1S -0.01887 0.00412 -0.00774 0.00532 0.00793 36 2S 0.04386 -0.00808 0.00948 -0.01313 -0.01959 37 2PX 0.12421 -0.03032 0.05110 -0.00123 0.01029 38 2PY -0.07043 -0.00826 0.01642 -0.01407 0.12820 39 2PZ -0.18942 0.11923 -0.00623 -0.00273 -0.08253 40 3S 0.06863 -0.01607 0.08487 -0.02837 -0.00543 41 3PX 0.04608 -0.01359 0.05041 -0.00503 0.01503 42 3PY -0.02685 -0.01343 0.00883 0.00310 0.07370 43 3PZ -0.05036 0.03664 -0.02489 -0.00253 -0.02836 44 4XX -0.00860 0.00450 0.00298 -0.00221 0.00022 45 4YY -0.00332 0.00156 -0.00136 0.00071 -0.00004 46 4ZZ 0.00574 -0.00241 -0.00511 0.00115 0.00060 47 4XY 0.00520 -0.00400 0.00151 -0.00003 0.00542 48 4XZ 0.00237 -0.00049 0.00159 0.00081 -0.00109 49 4YZ -0.00132 0.00129 0.00157 -0.00126 -0.00261 50 6 H 1S -0.12062 0.04943 -0.01527 -0.01175 -0.01044 51 2S -0.11934 0.04867 -0.00095 -0.00445 -0.01305 52 7 C 1S 0.00040 -0.00306 -0.00569 0.00694 0.00639 53 2S -0.00152 0.00761 0.01714 -0.01700 -0.01794 54 2PX -0.03663 -0.02875 0.04276 -0.03906 0.07082 55 2PY 0.01289 -0.01470 0.06013 -0.02596 0.10673 56 2PZ 0.02943 -0.03147 -0.12610 0.03718 0.02178 57 3S -0.00560 0.00985 -0.02466 -0.02034 -0.00484 58 3PX 0.01708 -0.01243 0.03422 -0.03628 0.05151 59 3PY -0.01383 -0.00447 0.05209 -0.01225 0.05845 60 3PZ 0.01081 0.00060 -0.01707 0.00500 0.00418 61 4XX -0.00053 0.00268 0.00611 -0.00421 -0.00654 62 4YY -0.00088 -0.00260 -0.00103 0.00418 0.00645 63 4ZZ 0.00270 -0.00227 -0.00597 0.00113 0.00453 64 4XY 0.00120 0.00003 -0.00078 0.00186 0.00081 65 4XZ 0.01047 -0.00385 -0.00075 0.00121 -0.00122 66 4YZ -0.00422 0.00450 -0.00171 0.00076 -0.00246 67 8 H 1S 0.02110 -0.01890 -0.07141 0.01558 0.02343 68 2S 0.02028 -0.02646 -0.07456 0.03204 0.02578 69 9 C 1S 0.01876 -0.01127 -0.00689 0.00207 0.00178 70 2S -0.04061 0.02634 0.00955 -0.00665 -0.00152 71 2PX 0.12412 -0.02469 0.11372 -0.10291 -0.05863 72 2PY -0.08390 0.07647 0.16721 -0.14313 -0.08431 73 2PZ 0.19856 -0.13931 -0.00467 -0.00122 -0.06107 74 3S -0.07968 0.03234 0.06563 -0.00146 -0.01410 75 3PX 0.05447 -0.01563 0.03578 -0.05111 -0.02359 76 3PY -0.05125 0.03442 0.08253 -0.05880 -0.04111 77 3PZ 0.08020 -0.06417 -0.02462 0.00650 -0.03077 78 4XX 0.00881 -0.00108 0.00714 -0.00655 -0.00993 79 4YY 0.00295 -0.00628 -0.00587 0.00632 0.00833 80 4ZZ -0.00641 0.00440 -0.00262 0.00034 0.00195 81 4XY 0.00390 -0.00250 -0.00326 0.00188 0.00152 82 4XZ 0.00093 0.00023 0.00928 -0.00755 -0.00009 83 4YZ 0.00007 0.00016 0.00960 -0.00888 -0.00010 84 10 H 1S 0.09376 -0.02341 0.10127 -0.08860 -0.06537 85 2S 0.09646 -0.01921 0.09987 -0.08333 -0.06320 86 11 H 1S 0.05307 -0.06147 -0.11851 0.10653 0.05198 87 2S 0.04645 -0.06008 -0.11140 0.10364 0.05396 88 12 C 1S 0.01876 -0.01127 0.00689 -0.00207 0.00178 89 2S -0.04061 0.02634 -0.00955 0.00665 -0.00152 90 2PX 0.12412 -0.02469 -0.11372 0.10291 -0.05863 91 2PY -0.08390 0.07647 -0.16721 0.14313 -0.08431 92 2PZ -0.19856 0.13931 -0.00467 -0.00122 0.06107 93 3S -0.07968 0.03234 -0.06563 0.00146 -0.01410 94 3PX 0.05447 -0.01563 -0.03578 0.05111 -0.02359 95 3PY -0.05125 0.03442 -0.08253 0.05880 -0.04111 96 3PZ -0.08020 0.06417 -0.02462 0.00650 0.03077 97 4XX 0.00881 -0.00108 -0.00714 0.00655 -0.00993 98 4YY 0.00295 -0.00628 0.00587 -0.00632 0.00833 99 4ZZ -0.00641 0.00440 0.00262 -0.00034 0.00195 100 4XY 0.00390 -0.00250 0.00326 -0.00188 0.00152 101 4XZ -0.00093 -0.00023 0.00928 -0.00755 0.00009 102 4YZ -0.00007 -0.00016 0.00960 -0.00888 0.00010 103 13 H 1S 0.09376 -0.02341 -0.10127 0.08860 -0.06537 104 2S 0.09646 -0.01921 -0.09987 0.08333 -0.06320 105 14 H 1S 0.05307 -0.06147 0.11851 -0.10653 0.05198 106 2S 0.04645 -0.06008 0.11140 -0.10364 0.05396 107 15 C 1S -0.01609 -0.02996 0.00000 0.00000 -0.02289 108 2S 0.04087 0.07408 0.00000 0.00000 0.05583 109 2PX -0.05923 -0.10351 0.00000 0.00000 0.20381 110 2PY -0.07047 -0.12798 0.00000 0.00000 -0.03518 111 2PZ 0.00000 0.00000 -0.07725 -0.13488 0.00000 112 3S 0.04017 0.07741 0.00000 0.00000 0.07810 113 3PX -0.02011 -0.02764 0.00000 0.00000 0.05908 114 3PY -0.02300 -0.05227 0.00000 0.00000 -0.03717 115 3PZ 0.00000 0.00000 -0.00729 0.00273 0.00000 116 4XX 0.00452 0.00872 0.00000 0.00000 -0.01488 117 4YY 0.00215 0.00366 0.00000 0.00000 0.01380 118 4ZZ -0.00706 -0.01381 0.00000 0.00000 -0.00258 119 4XY -0.00714 -0.01401 0.00000 0.00000 0.01271 120 4XZ 0.00000 0.00000 -0.01705 -0.01358 0.00000 121 4YZ 0.00000 0.00000 0.00320 0.01641 0.00000 122 16 C 1S 0.00534 0.01142 0.01225 0.01536 0.00449 123 2S -0.01186 -0.02436 -0.02571 -0.03472 -0.01600 124 2PX 0.02577 0.04962 -0.04139 0.07339 -0.07948 125 2PY 0.06314 0.11953 -0.09594 -0.08539 -0.14542 126 2PZ 0.11715 0.23055 -0.00448 0.02354 0.18097 127 3S -0.02478 -0.04558 -0.05281 -0.07143 -0.00436 128 3PX 0.00506 0.02491 -0.02717 0.00326 -0.06467 129 3PY 0.03412 0.05478 -0.06074 -0.00088 -0.08095 130 3PZ 0.02752 0.05937 0.02004 0.06540 0.05890 131 4XX 0.00384 0.00628 0.00549 0.00160 0.01066 132 4YY 0.00330 0.00954 -0.00704 -0.01074 -0.00084 133 4ZZ -0.00438 -0.00880 0.00349 0.01019 -0.00549 134 4XY -0.00491 -0.00893 0.00346 0.00605 -0.00358 135 4XZ 0.00192 0.00363 -0.00540 0.00106 0.00793 136 4YZ -0.00344 -0.00532 -0.00403 0.00057 -0.00014 137 17 C 1S 0.00534 0.01142 -0.01225 -0.01536 0.00449 138 2S -0.01186 -0.02436 0.02571 0.03472 -0.01600 139 2PX 0.02577 0.04962 0.04139 -0.07339 -0.07948 140 2PY 0.06314 0.11953 0.09594 0.08539 -0.14542 141 2PZ -0.11715 -0.23055 -0.00448 0.02354 -0.18097 142 3S -0.02478 -0.04558 0.05281 0.07143 -0.00436 143 3PX 0.00506 0.02491 0.02717 -0.00326 -0.06467 144 3PY 0.03412 0.05478 0.06074 0.00088 -0.08095 145 3PZ -0.02752 -0.05937 0.02004 0.06540 -0.05890 146 4XX 0.00384 0.00628 -0.00549 -0.00160 0.01066 147 4YY 0.00330 0.00954 0.00704 0.01074 -0.00084 148 4ZZ -0.00438 -0.00880 -0.00349 -0.01019 -0.00549 149 4XY -0.00491 -0.00893 -0.00346 -0.00605 -0.00358 150 4XZ -0.00192 -0.00363 -0.00540 0.00106 -0.00793 151 4YZ 0.00344 0.00532 -0.00403 0.00057 0.00014 152 18 H 1S -0.03778 -0.06862 0.00000 0.00000 0.09777 153 2S -0.04368 -0.07983 0.00000 0.00000 0.09747 154 19 H 1S 0.04798 0.08532 -0.01200 0.04001 0.06526 155 2S 0.05588 0.08500 -0.00471 0.03844 0.07198 156 20 H 1S 0.04798 0.08532 0.01200 -0.04001 0.06526 157 2S 0.05588 0.08500 0.00471 -0.03844 0.07198 158 21 H 1S 0.04897 0.09043 0.00000 0.00000 -0.12353 159 2S 0.03183 0.07225 0.00000 0.00000 -0.13817 160 22 O 1S 0.02070 0.03800 0.01960 0.03004 0.01775 161 2S -0.04029 -0.07516 -0.03676 -0.06078 -0.03509 162 2PX 0.04929 0.11015 0.22334 0.13252 -0.10197 163 2PY -0.05045 -0.09545 0.08872 -0.02276 -0.07136 164 2PZ 0.10205 0.19222 0.14308 0.33746 0.12040 165 3S -0.10017 -0.17960 -0.09461 -0.10686 -0.08846 166 3PX 0.02972 0.06857 0.14883 0.09403 -0.06639 167 3PY -0.03129 -0.06242 0.06556 -0.01545 -0.05530 168 3PZ 0.06373 0.12128 0.09069 0.22419 0.07443 169 4XX 0.00360 0.00686 0.00646 0.00016 -0.00655 170 4YY -0.00132 -0.00310 -0.00290 -0.00206 0.00656 171 4ZZ 0.00800 0.01402 0.00758 0.01585 0.00857 172 4XY -0.00198 -0.00374 -0.00015 -0.00069 0.00437 173 4XZ 0.00085 0.00260 0.01085 0.01030 -0.00481 174 4YZ -0.00077 -0.00114 0.00273 -0.00340 0.00057 175 23 O 1S 0.02070 0.03800 -0.01960 -0.03004 0.01775 176 2S -0.04029 -0.07516 0.03676 0.06078 -0.03509 177 2PX 0.04929 0.11015 -0.22334 -0.13252 -0.10197 178 2PY -0.05045 -0.09545 -0.08872 0.02276 -0.07136 179 2PZ -0.10205 -0.19222 0.14308 0.33746 -0.12040 180 3S -0.10017 -0.17960 0.09461 0.10686 -0.08846 181 3PX 0.02972 0.06857 -0.14883 -0.09403 -0.06639 182 3PY -0.03129 -0.06242 -0.06556 0.01545 -0.05530 183 3PZ -0.06373 -0.12128 0.09069 0.22419 -0.07443 184 4XX 0.00360 0.00686 -0.00646 -0.00016 -0.00655 185 4YY -0.00132 -0.00310 0.00290 0.00206 0.00656 186 4ZZ 0.00800 0.01402 -0.00758 -0.01585 0.00857 187 4XY -0.00198 -0.00374 0.00015 0.00069 0.00437 188 4XZ -0.00085 -0.00260 0.01085 0.01030 0.00481 189 4YZ 0.00077 0.00114 0.00273 -0.00340 -0.00057 36 37 38 39 40 O O O O O Eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 1 1 C 1S -0.00831 0.00159 -0.00140 -0.01294 -0.01335 2 2S 0.02228 0.00059 0.00836 0.02454 0.02678 3 2PX 0.07337 0.21866 -0.01470 0.07731 0.14973 4 2PY -0.07251 -0.14629 -0.06570 0.10773 0.26162 5 2PZ 0.02892 0.02818 0.19003 0.06197 0.08044 6 3S 0.00845 -0.04623 -0.01564 0.06980 0.05650 7 3PX 0.03593 0.08810 -0.01112 0.04909 0.11546 8 3PY -0.03483 -0.05218 -0.02139 0.06685 0.21432 9 3PZ 0.00696 -0.02673 0.05531 0.06266 0.03313 10 4XX 0.00331 -0.00153 0.01063 -0.00495 -0.00610 11 4YY -0.00402 0.00652 0.00654 0.00236 0.00661 12 4ZZ -0.00127 -0.00334 -0.02105 -0.00185 -0.00182 13 4XY -0.00270 -0.00274 -0.00449 -0.01141 -0.00600 14 4XZ 0.00262 0.00791 0.00111 0.00085 0.00136 15 4YZ -0.00195 -0.00372 0.00367 0.00536 0.00226 16 2 H 1S -0.01499 -0.02974 -0.15642 -0.02270 -0.02019 17 2S -0.01828 -0.04243 -0.17273 -0.02416 -0.04835 18 3 C 1S -0.00562 0.00161 0.00440 0.00854 0.00570 19 2S 0.01404 -0.01629 -0.01510 -0.00722 -0.01367 20 2PX -0.05923 -0.19791 0.01169 0.08589 0.03636 21 2PY -0.00114 0.05412 0.01190 0.26886 0.18934 22 2PZ -0.00337 0.01736 -0.21746 0.00212 0.02686 23 3S 0.01911 0.08275 -0.00605 -0.06366 0.02568 24 3PX -0.01867 -0.02448 0.01530 0.04375 0.05452 25 3PY -0.01690 0.00130 0.00421 0.17108 0.12805 26 3PZ -0.00363 0.04637 -0.07765 0.00612 0.05781 27 4XX 0.00205 0.00375 0.00974 0.00653 0.00803 28 4YY -0.00034 0.00214 0.00235 -0.00031 -0.00260 29 4ZZ -0.00066 -0.00099 -0.00965 -0.00103 -0.00290 30 4XY -0.00395 -0.00628 -0.00529 0.00253 0.00678 31 4XZ 0.00525 0.01616 0.00470 0.00518 -0.00061 32 4YZ -0.00033 -0.00446 -0.00060 0.00713 -0.01348 33 4 H 1S 0.04532 0.12959 0.07677 0.02526 0.02834 34 2S 0.04317 0.16000 0.08732 0.02212 0.04489 35 5 C 1S 0.00562 -0.00161 0.00440 0.00854 -0.00570 36 2S -0.01404 0.01629 -0.01510 -0.00722 0.01367 37 2PX 0.05923 0.19791 0.01169 0.08589 -0.03636 38 2PY 0.00114 -0.05412 0.01190 0.26886 -0.18934 39 2PZ -0.00337 0.01736 0.21746 -0.00212 0.02686 40 3S -0.01911 -0.08275 -0.00605 -0.06366 -0.02568 41 3PX 0.01867 0.02448 0.01530 0.04375 -0.05452 42 3PY 0.01690 -0.00130 0.00421 0.17108 -0.12805 43 3PZ -0.00363 0.04637 0.07765 -0.00612 0.05781 44 4XX -0.00205 -0.00375 0.00974 0.00653 -0.00803 45 4YY 0.00034 -0.00214 0.00235 -0.00031 0.00260 46 4ZZ 0.00066 0.00099 -0.00965 -0.00103 0.00290 47 4XY 0.00395 0.00628 -0.00529 0.00253 -0.00678 48 4XZ 0.00525 0.01616 -0.00470 -0.00518 -0.00061 49 4YZ -0.00033 -0.00446 0.00060 -0.00713 -0.01348 50 6 H 1S -0.04532 -0.12959 0.07677 0.02526 -0.02834 51 2S -0.04317 -0.16000 0.08732 0.02212 -0.04489 52 7 C 1S 0.00831 -0.00159 -0.00140 -0.01294 0.01335 53 2S -0.02228 -0.00059 0.00836 0.02454 -0.02678 54 2PX -0.07337 -0.21866 -0.01470 0.07731 -0.14973 55 2PY 0.07251 0.14629 -0.06570 0.10773 -0.26162 56 2PZ 0.02892 0.02818 -0.19003 -0.06197 0.08044 57 3S -0.00845 0.04623 -0.01564 0.06980 -0.05650 58 3PX -0.03593 -0.08810 -0.01112 0.04909 -0.11546 59 3PY 0.03483 0.05218 -0.02139 0.06685 -0.21432 60 3PZ 0.00696 -0.02673 -0.05531 -0.06266 0.03313 61 4XX -0.00331 0.00153 0.01063 -0.00495 0.00610 62 4YY 0.00402 -0.00652 0.00654 0.00236 -0.00661 63 4ZZ 0.00127 0.00334 -0.02105 -0.00185 0.00182 64 4XY 0.00270 0.00274 -0.00449 -0.01141 0.00600 65 4XZ 0.00262 0.00791 -0.00111 -0.00085 0.00136 66 4YZ -0.00195 -0.00372 -0.00367 -0.00536 0.00226 67 8 H 1S 0.01499 0.02974 -0.15642 -0.02270 0.02019 68 2S 0.01828 0.04243 -0.17273 -0.02416 0.04835 69 9 C 1S 0.00465 0.00714 0.00600 -0.00321 0.00759 70 2S -0.00902 -0.01881 -0.01693 0.00825 -0.01060 71 2PX -0.00312 0.21043 -0.02780 -0.04124 0.04987 72 2PY -0.15293 -0.11089 0.03084 -0.01511 0.06442 73 2PZ -0.00854 -0.01624 0.26997 0.06315 0.01228 74 3S -0.02724 -0.04951 -0.00458 0.01193 -0.08240 75 3PX -0.00680 0.11143 -0.02324 0.00288 0.01924 76 3PY -0.08220 -0.06679 0.02646 -0.01010 0.03324 77 3PZ 0.00285 -0.00700 0.13437 0.04400 0.02243 78 4XX -0.00369 0.00669 0.00848 -0.00560 0.01197 79 4YY 0.00658 -0.00252 0.00613 0.00782 -0.01451 80 4ZZ -0.00017 -0.00073 -0.01200 -0.00201 0.00377 81 4XY 0.00404 0.00618 -0.00162 -0.00110 0.00056 82 4XZ -0.00062 0.01335 0.00240 0.00168 0.00092 83 4YZ -0.00938 -0.00665 -0.00336 -0.00079 0.00420 84 10 H 1S -0.02866 0.11876 0.05354 -0.01890 0.06558 85 2S -0.02083 0.12424 0.05985 -0.04917 0.10789 86 11 H 1S 0.09798 0.02573 0.04330 0.04239 -0.08357 87 2S 0.09489 0.02495 0.04677 0.04275 -0.10279 88 12 C 1S -0.00465 -0.00714 0.00600 -0.00321 -0.00759 89 2S 0.00902 0.01881 -0.01693 0.00825 0.01060 90 2PX 0.00312 -0.21043 -0.02780 -0.04124 -0.04987 91 2PY 0.15293 0.11089 0.03084 -0.01511 -0.06442 92 2PZ -0.00854 -0.01624 -0.26997 -0.06315 0.01228 93 3S 0.02724 0.04951 -0.00458 0.01193 0.08240 94 3PX 0.00680 -0.11143 -0.02324 0.00288 -0.01924 95 3PY 0.08220 0.06679 0.02646 -0.01010 -0.03324 96 3PZ 0.00285 -0.00700 -0.13437 -0.04400 0.02243 97 4XX 0.00369 -0.00669 0.00848 -0.00560 -0.01197 98 4YY -0.00658 0.00252 0.00613 0.00782 0.01451 99 4ZZ 0.00017 0.00073 -0.01200 -0.00201 -0.00377 100 4XY -0.00404 -0.00618 -0.00162 -0.00110 -0.00056 101 4XZ -0.00062 0.01335 -0.00240 -0.00168 0.00092 102 4YZ -0.00938 -0.00665 0.00336 0.00079 0.00420 103 13 H 1S 0.02866 -0.11876 0.05354 -0.01890 -0.06558 104 2S 0.02083 -0.12424 0.05985 -0.04917 -0.10789 105 14 H 1S -0.09798 -0.02573 0.04330 0.04239 0.08357 106 2S -0.09489 -0.02495 0.04677 0.04275 0.10279 107 15 C 1S 0.00000 0.00000 -0.00621 0.00534 0.00000 108 2S 0.00000 0.00000 0.01557 -0.01467 0.00000 109 2PX 0.00000 0.00000 0.06962 -0.11486 0.00000 110 2PY 0.00000 0.00000 0.00817 -0.05046 0.00000 111 2PZ 0.10185 -0.01932 0.00000 0.00000 -0.03320 112 3S 0.00000 0.00000 0.01866 -0.01754 0.00000 113 3PX 0.00000 0.00000 0.01476 -0.00290 0.00000 114 3PY 0.00000 0.00000 -0.00536 -0.01868 0.00000 115 3PZ 0.00611 0.00209 0.00000 0.00000 -0.04273 116 4XX 0.00000 0.00000 -0.00532 0.01157 0.00000 117 4YY 0.00000 0.00000 0.00654 -0.01593 0.00000 118 4ZZ 0.00000 0.00000 -0.00247 0.00583 0.00000 119 4XY 0.00000 0.00000 0.00636 -0.01630 0.00000 120 4XZ -0.01354 0.00626 0.00000 0.00000 -0.00904 121 4YZ -0.01949 0.00622 0.00000 0.00000 -0.00523 122 16 C 1S -0.02809 0.00915 -0.00005 0.00737 0.00321 123 2S 0.06337 -0.02190 -0.00185 -0.02129 -0.00200 124 2PX -0.04905 0.01986 -0.03168 0.02874 0.08594 125 2PY -0.06174 0.02472 -0.05207 0.06483 0.06595 126 2PZ 0.01669 -0.00570 0.06287 -0.02474 0.00229 127 3S 0.09265 -0.02140 -0.00418 0.00229 -0.02120 128 3PX -0.01568 -0.01210 -0.02390 0.01897 0.05133 129 3PY -0.07198 0.04401 -0.03754 0.05215 0.05115 130 3PZ -0.01205 -0.00497 0.01515 -0.00543 -0.04375 131 4XX 0.01153 -0.00356 0.00436 -0.00765 0.00486 132 4YY -0.00884 0.00256 -0.00148 0.01078 -0.00787 133 4ZZ -0.00600 0.00211 -0.00266 -0.00081 0.00127 134 4XY -0.00529 0.00189 -0.00245 0.00767 -0.00825 135 4XZ 0.00131 -0.00023 0.00304 -0.00174 0.00643 136 4YZ -0.01009 0.00338 0.00113 0.00056 0.00410 137 17 C 1S 0.02809 -0.00915 -0.00005 0.00737 -0.00321 138 2S -0.06337 0.02190 -0.00185 -0.02129 0.00200 139 2PX 0.04905 -0.01986 -0.03168 0.02874 -0.08594 140 2PY 0.06174 -0.02472 -0.05207 0.06483 -0.06595 141 2PZ 0.01669 -0.00570 -0.06287 0.02474 0.00229 142 3S -0.09265 0.02140 -0.00418 0.00229 0.02120 143 3PX 0.01568 0.01210 -0.02390 0.01897 -0.05133 144 3PY 0.07198 -0.04401 -0.03754 0.05215 -0.05115 145 3PZ -0.01205 -0.00497 -0.01515 0.00543 -0.04375 146 4XX -0.01153 0.00356 0.00436 -0.00765 -0.00486 147 4YY 0.00884 -0.00256 -0.00148 0.01078 0.00787 148 4ZZ 0.00600 -0.00211 -0.00266 -0.00081 -0.00127 149 4XY 0.00529 -0.00189 -0.00245 0.00767 0.00825 150 4XZ 0.00131 -0.00023 -0.00304 0.00174 0.00643 151 4YZ -0.01009 0.00338 -0.00113 -0.00056 0.00410 152 18 H 1S 0.00000 0.00000 0.04781 -0.11333 0.00000 153 2S 0.00000 0.00000 0.05323 -0.13730 0.00000 154 19 H 1S 0.03693 -0.00896 0.02568 -0.03208 0.05696 155 2S 0.01610 0.01064 0.03067 -0.04246 0.09865 156 20 H 1S -0.03693 0.00896 0.02568 -0.03208 -0.05696 157 2S -0.01610 -0.01064 0.03067 -0.04246 -0.09865 158 21 H 1S 0.00000 0.00000 -0.04452 0.09020 0.00000 159 2S 0.00000 0.00000 -0.05238 0.13785 0.00000 160 22 O 1S -0.01644 0.00229 0.00291 0.00340 0.00914 161 2S 0.03496 -0.00679 -0.00601 -0.00399 -0.02174 162 2PX 0.26583 -0.10527 -0.05283 0.18928 0.11222 163 2PY 0.15341 -0.06829 -0.05098 0.14023 0.09558 164 2PZ -0.22706 0.06454 0.03337 -0.02717 -0.02456 165 3S 0.05340 0.00870 -0.01071 -0.03367 -0.05333 166 3PX 0.18554 -0.07189 -0.03391 0.12849 0.09022 167 3PY 0.11533 -0.05293 -0.03705 0.10664 0.06924 168 3PZ -0.15553 0.04770 0.02445 -0.03027 -0.02292 169 4XX 0.00766 -0.00329 -0.00291 0.00935 -0.00003 170 4YY -0.00406 0.00094 0.00257 -0.00356 0.00381 171 4ZZ -0.01147 0.00270 0.00179 -0.00221 -0.00203 172 4XY 0.00204 -0.00108 0.00090 0.00013 0.00308 173 4XZ 0.00737 -0.00313 -0.00243 0.00626 0.00414 174 4YZ 0.00717 -0.00339 -0.00106 0.00469 0.00351 175 23 O 1S 0.01644 -0.00229 0.00291 0.00340 -0.00914 176 2S -0.03496 0.00679 -0.00601 -0.00399 0.02174 177 2PX -0.26583 0.10527 -0.05283 0.18928 -0.11222 178 2PY -0.15341 0.06829 -0.05098 0.14023 -0.09558 179 2PZ -0.22706 0.06454 -0.03337 0.02717 -0.02456 180 3S -0.05340 -0.00870 -0.01071 -0.03367 0.05333 181 3PX -0.18554 0.07189 -0.03391 0.12849 -0.09022 182 3PY -0.11533 0.05293 -0.03705 0.10664 -0.06924 183 3PZ -0.15553 0.04770 -0.02445 0.03027 -0.02292 184 4XX -0.00766 0.00329 -0.00291 0.00935 0.00003 185 4YY 0.00406 -0.00094 0.00257 -0.00356 -0.00381 186 4ZZ 0.01147 -0.00270 0.00179 -0.00221 0.00203 187 4XY -0.00204 0.00108 0.00090 0.00013 -0.00308 188 4XZ 0.00737 -0.00313 0.00243 -0.00626 0.00414 189 4YZ 0.00717 -0.00339 0.00106 -0.00469 0.00351 41 42 43 44 45 O V V V V Eigenvalues -- -0.19054 -0.00462 0.01542 0.08100 0.10931 1 1 C 1S 0.00527 -0.02783 0.01041 -0.02659 -0.00914 2 2S -0.01906 0.04871 -0.04253 0.04839 0.02015 3 2PX 0.01299 0.17753 0.00083 -0.01121 0.12588 4 2PY 0.04882 0.29131 -0.02496 -0.03292 0.17708 5 2PZ 0.00439 0.09084 -0.01668 -0.08389 0.07812 6 3S 0.02433 0.21198 0.03629 0.33489 0.05975 7 3PX 0.03412 0.21155 0.02558 -0.06731 0.27879 8 3PY 0.02171 0.37343 -0.04548 -0.01896 0.16841 9 3PZ 0.02782 0.10330 -0.00025 -0.14692 0.16198 10 4XX 0.00325 0.00201 0.00511 0.00484 0.00555 11 4YY 0.00180 -0.00834 0.00239 -0.00052 -0.01077 12 4ZZ -0.00211 -0.00244 -0.00417 -0.00943 0.00296 13 4XY 0.01064 0.00182 0.02051 -0.00521 0.01015 14 4XZ 0.00187 -0.00214 0.00100 0.00181 -0.00536 15 4YZ 0.00074 -0.00666 -0.00009 0.00460 -0.00762 16 2 H 1S -0.01005 -0.01405 -0.01526 -0.03105 0.01495 17 2S -0.00750 -0.06146 -0.01898 -0.43943 0.14703 18 3 C 1S 0.00218 0.00427 -0.00497 -0.02226 -0.02043 19 2S -0.00138 -0.01119 0.00501 0.05013 0.04526 20 2PX -0.07715 -0.06513 -0.11314 -0.04495 -0.08047 21 2PY -0.15093 -0.16804 -0.23524 0.01646 -0.20733 22 2PZ -0.02631 -0.03585 -0.00129 -0.02030 0.01418 23 3S 0.00288 -0.03432 0.02701 0.19012 0.19028 24 3PX -0.07258 -0.08802 -0.15222 -0.11422 -0.19130 25 3PY -0.13437 -0.22127 -0.30286 0.07390 -0.33373 26 3PZ -0.02421 -0.01851 -0.05339 -0.04061 -0.07070 27 4XX 0.00356 0.01288 -0.00098 -0.00463 0.00879 28 4YY -0.00036 -0.00748 0.00040 -0.00270 -0.00383 29 4ZZ -0.00005 -0.00489 -0.00188 0.00452 -0.00762 30 4XY 0.00249 0.01012 0.00094 0.00252 0.00479 31 4XZ -0.00166 -0.00152 0.00534 -0.00837 0.00501 32 4YZ -0.00616 -0.01706 0.01283 0.00414 0.00698 33 4 H 1S 0.00754 0.01415 -0.01209 -0.03186 -0.00849 34 2S -0.00222 0.06325 -0.04536 -0.35472 -0.11107 35 5 C 1S 0.00218 0.00427 0.00497 -0.02226 0.02043 36 2S -0.00138 -0.01119 -0.00501 0.05013 -0.04526 37 2PX -0.07715 -0.06513 0.11314 -0.04495 0.08047 38 2PY -0.15093 -0.16804 0.23524 0.01646 0.20733 39 2PZ 0.02631 0.03585 -0.00129 0.02030 0.01418 40 3S 0.00288 -0.03432 -0.02701 0.19012 -0.19028 41 3PX -0.07258 -0.08802 0.15222 -0.11422 0.19130 42 3PY -0.13437 -0.22127 0.30286 0.07390 0.33373 43 3PZ 0.02421 0.01851 -0.05339 0.04061 -0.07070 44 4XX 0.00356 0.01288 0.00098 -0.00463 -0.00879 45 4YY -0.00036 -0.00748 -0.00040 -0.00270 0.00383 46 4ZZ -0.00005 -0.00489 0.00188 0.00452 0.00762 47 4XY 0.00249 0.01012 -0.00094 0.00252 -0.00479 48 4XZ 0.00166 0.00152 0.00534 0.00837 0.00501 49 4YZ 0.00616 0.01706 0.01283 -0.00414 0.00698 50 6 H 1S 0.00754 0.01415 0.01209 -0.03186 0.00849 51 2S -0.00222 0.06325 0.04536 -0.35472 0.11107 52 7 C 1S 0.00527 -0.02783 -0.01041 -0.02659 0.00914 53 2S -0.01906 0.04871 0.04253 0.04839 -0.02015 54 2PX 0.01299 0.17753 -0.00083 -0.01121 -0.12588 55 2PY 0.04882 0.29131 0.02496 -0.03292 -0.17708 56 2PZ -0.00439 -0.09084 -0.01668 0.08389 0.07812 57 3S 0.02433 0.21198 -0.03629 0.33489 -0.05975 58 3PX 0.03412 0.21155 -0.02558 -0.06731 -0.27879 59 3PY 0.02171 0.37343 0.04548 -0.01896 -0.16841 60 3PZ -0.02782 -0.10330 -0.00025 0.14692 0.16198 61 4XX 0.00325 0.00201 -0.00511 0.00484 -0.00555 62 4YY 0.00180 -0.00834 -0.00239 -0.00052 0.01077 63 4ZZ -0.00211 -0.00244 0.00417 -0.00943 -0.00296 64 4XY 0.01064 0.00182 -0.02051 -0.00521 -0.01015 65 4XZ -0.00187 0.00214 0.00100 -0.00181 -0.00536 66 4YZ -0.00074 0.00666 -0.00009 -0.00460 -0.00762 67 8 H 1S -0.01005 -0.01405 0.01526 -0.03105 -0.01495 68 2S -0.00750 -0.06146 0.01898 -0.43943 -0.14703 69 9 C 1S 0.01253 0.00843 -0.01423 -0.05480 -0.02468 70 2S -0.02810 -0.02007 0.02700 0.07344 0.02679 71 2PX 0.02161 0.03616 -0.04195 0.12766 0.00592 72 2PY -0.04461 -0.00879 0.03098 -0.02567 0.01199 73 2PZ -0.00138 0.02693 0.02455 0.06471 0.06937 74 3S -0.08931 -0.04310 0.14078 0.81092 0.42663 75 3PX 0.02239 0.05436 -0.04667 0.32516 0.01122 76 3PY -0.00909 -0.01206 0.00958 -0.07743 -0.03862 77 3PZ -0.02200 0.01266 0.05869 0.21439 0.15345 78 4XX -0.00249 -0.01172 -0.00115 -0.00734 0.00782 79 4YY 0.00536 0.01872 -0.00159 -0.00644 -0.01585 80 4ZZ -0.00279 -0.00610 0.00038 0.00135 0.00291 81 4XY 0.00228 -0.00405 -0.00232 -0.00375 0.00002 82 4XZ 0.00074 0.00588 -0.00174 -0.00940 -0.00333 83 4YZ -0.00045 0.00090 0.00141 0.00219 -0.00004 84 10 H 1S -0.00768 -0.02715 -0.00749 -0.03821 0.02885 85 2S 0.00165 -0.12743 -0.03827 -0.80725 -0.15966 86 11 H 1S 0.02469 0.05664 -0.00837 -0.01521 -0.06047 87 2S 0.07225 0.17611 -0.08800 -0.38041 -0.35304 88 12 C 1S 0.01253 0.00843 0.01423 -0.05480 0.02468 89 2S -0.02810 -0.02007 -0.02700 0.07344 -0.02679 90 2PX 0.02161 0.03616 0.04195 0.12766 -0.00592 91 2PY -0.04461 -0.00879 -0.03098 -0.02567 -0.01199 92 2PZ 0.00138 -0.02693 0.02455 -0.06471 0.06937 93 3S -0.08931 -0.04310 -0.14078 0.81092 -0.42663 94 3PX 0.02239 0.05436 0.04667 0.32516 -0.01122 95 3PY -0.00909 -0.01206 -0.00958 -0.07743 0.03862 96 3PZ 0.02200 -0.01266 0.05869 -0.21439 0.15345 97 4XX -0.00249 -0.01172 0.00115 -0.00734 -0.00782 98 4YY 0.00536 0.01872 0.00159 -0.00644 0.01585 99 4ZZ -0.00279 -0.00610 -0.00038 0.00135 -0.00291 100 4XY 0.00228 -0.00405 0.00232 -0.00375 -0.00002 101 4XZ -0.00074 -0.00588 -0.00174 0.00940 -0.00333 102 4YZ 0.00045 -0.00090 0.00141 -0.00219 -0.00004 103 13 H 1S -0.00768 -0.02715 0.00749 -0.03821 -0.02885 104 2S 0.00165 -0.12743 0.03827 -0.80725 0.15966 105 14 H 1S 0.02469 0.05664 0.00837 -0.01521 0.06047 106 2S 0.07225 0.17611 0.08800 -0.38041 0.35304 107 15 C 1S -0.01260 0.00372 0.00000 -0.02418 0.00000 108 2S 0.03919 -0.00993 0.00000 0.04993 0.00000 109 2PX -0.05251 -0.01232 0.00000 -0.01880 0.00000 110 2PY -0.06701 -0.00604 0.00000 -0.00157 0.00000 111 2PZ 0.00000 0.00000 -0.11152 0.00000 0.23883 112 3S 0.04481 -0.01632 0.00000 0.26722 0.00000 113 3PX 0.02467 0.02007 0.00000 -0.07380 0.00000 114 3PY 0.03410 -0.01250 0.00000 0.04381 0.00000 115 3PZ 0.00000 0.00000 -0.17681 0.00000 0.61354 116 4XX 0.00606 0.00136 0.00000 -0.00245 0.00000 117 4YY -0.01671 0.00258 0.00000 -0.00503 0.00000 118 4ZZ 0.00647 -0.00086 0.00000 -0.00201 0.00000 119 4XY -0.01482 0.00080 0.00000 0.00336 0.00000 120 4XZ 0.00000 0.00000 -0.00442 0.00000 -0.00613 121 4YZ 0.00000 0.00000 -0.01133 0.00000 0.01855 122 16 C 1S -0.01540 0.01253 0.04275 -0.03552 -0.05560 123 2S 0.03327 -0.03732 -0.09866 0.06352 0.11708 124 2PX -0.19733 0.09819 0.23159 0.07922 -0.06539 125 2PY -0.21258 0.14637 0.24260 -0.04330 -0.03579 126 2PZ 0.06648 -0.02702 -0.07026 0.09703 0.10479 127 3S 0.09783 -0.00905 -0.17561 0.51317 0.46447 128 3PX -0.13175 0.10720 0.15612 0.15865 0.12291 129 3PY -0.16606 0.16570 0.37686 -0.06509 -0.12680 130 3PZ 0.06747 -0.00709 -0.21104 0.23039 0.23577 131 4XX -0.01340 0.00072 0.00930 -0.00030 -0.00214 132 4YY 0.01089 0.00742 0.00214 -0.00634 -0.01313 133 4ZZ 0.00048 -0.00140 0.00198 0.00073 0.00058 134 4XY -0.00001 0.01008 -0.00279 0.00198 0.00468 135 4XZ 0.01078 -0.01229 0.01049 -0.00173 0.00007 136 4YZ 0.01253 -0.01300 0.01124 0.00282 0.00085 137 17 C 1S -0.01540 0.01253 -0.04275 -0.03552 0.05560 138 2S 0.03327 -0.03732 0.09866 0.06352 -0.11708 139 2PX -0.19733 0.09819 -0.23159 0.07922 0.06539 140 2PY -0.21258 0.14637 -0.24260 -0.04330 0.03579 141 2PZ -0.06648 0.02702 -0.07026 -0.09703 0.10479 142 3S 0.09783 -0.00905 0.17561 0.51317 -0.46447 143 3PX -0.13175 0.10720 -0.15612 0.15865 -0.12291 144 3PY -0.16606 0.16570 -0.37686 -0.06509 0.12680 145 3PZ -0.06747 0.00709 -0.21104 -0.23039 0.23577 146 4XX -0.01340 0.00072 -0.00930 -0.00030 0.00214 147 4YY 0.01089 0.00742 -0.00214 -0.00634 0.01313 148 4ZZ 0.00048 -0.00140 -0.00198 0.00073 -0.00058 149 4XY -0.00001 0.01008 0.00279 0.00198 -0.00468 150 4XZ -0.01078 0.01229 0.01049 0.00173 0.00007 151 4YZ -0.01253 0.01300 0.01124 -0.00282 0.00085 152 18 H 1S -0.10156 0.00931 0.00000 -0.00451 0.00000 153 2S -0.20300 0.04216 0.00000 -0.11426 0.00000 154 19 H 1S -0.02331 -0.03619 0.06704 -0.00913 -0.03289 155 2S -0.06032 -0.08355 0.30325 -0.61196 -0.55372 156 20 H 1S -0.02331 -0.03619 -0.06704 -0.00913 0.03289 157 2S -0.06032 -0.08355 -0.30325 -0.61196 0.55372 158 21 H 1S 0.06852 -0.00368 0.00000 -0.01650 0.00000 159 2S 0.08039 -0.00122 0.00000 -0.25687 0.00000 160 22 O 1S 0.00443 0.00331 0.01725 0.00686 -0.04748 161 2S -0.00536 -0.00138 -0.03497 -0.00026 0.08539 162 2PX 0.22763 -0.08491 0.07223 -0.02209 -0.01638 163 2PY 0.15717 -0.03346 0.06692 0.00119 0.01761 164 2PZ 0.01650 -0.00730 -0.04080 -0.00028 0.07652 165 3S -0.01800 -0.05583 -0.11892 -0.09211 0.47736 166 3PX 0.18729 -0.09190 0.10360 -0.03332 -0.01796 167 3PY 0.13749 -0.02800 0.04506 0.01876 0.09605 168 3PZ 0.02173 -0.02282 -0.03199 0.02891 0.13521 169 4XX 0.00013 0.00502 -0.00518 0.00616 -0.01170 170 4YY 0.00402 -0.00160 0.01857 0.00836 -0.02608 171 4ZZ 0.00253 0.00199 0.00010 0.00586 -0.00079 172 4XY -0.00123 -0.00053 -0.00292 -0.00251 0.00577 173 4XZ 0.00379 0.00122 0.00133 -0.00270 0.00050 174 4YZ 0.00711 0.00057 0.00178 0.00426 0.00240 175 23 O 1S 0.00443 0.00331 -0.01725 0.00686 0.04748 176 2S -0.00536 -0.00138 0.03497 -0.00026 -0.08539 177 2PX 0.22763 -0.08491 -0.07223 -0.02209 0.01638 178 2PY 0.15717 -0.03346 -0.06692 0.00119 -0.01761 179 2PZ -0.01650 0.00730 -0.04080 0.00028 0.07652 180 3S -0.01800 -0.05583 0.11892 -0.09211 -0.47736 181 3PX 0.18729 -0.09190 -0.10360 -0.03332 0.01796 182 3PY 0.13749 -0.02800 -0.04506 0.01876 -0.09605 183 3PZ -0.02173 0.02282 -0.03199 -0.02891 0.13521 184 4XX 0.00013 0.00502 0.00518 0.00616 0.01170 185 4YY 0.00402 -0.00160 -0.01857 0.00836 0.02608 186 4ZZ 0.00253 0.00199 -0.00010 0.00586 0.00079 187 4XY -0.00123 -0.00053 0.00292 -0.00251 -0.00577 188 4XZ -0.00379 -0.00122 0.00133 0.00270 0.00050 189 4YZ -0.00711 -0.00057 0.00178 -0.00426 0.00240 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11966 0.13058 0.13383 0.14569 1 1 C 1S 0.00073 0.01273 0.02933 0.03312 -0.00926 2 2S -0.00704 -0.02573 -0.04274 -0.04901 0.01062 3 2PX -0.02938 -0.00674 -0.00139 -0.06314 -0.06817 4 2PY 0.00280 -0.05742 -0.02771 -0.10616 -0.09215 5 2PZ -0.03237 0.05329 0.09083 0.11859 -0.12973 6 3S 0.03740 -0.13526 -0.42095 -0.60985 0.21400 7 3PX -0.08974 -0.14261 -0.09919 0.05639 -0.06567 8 3PY -0.10412 -0.09759 -0.04127 -0.20837 -0.16339 9 3PZ -0.12202 0.17217 0.28517 0.36179 -0.41640 10 4XX 0.00386 -0.00194 -0.00336 -0.00411 -0.00137 11 4YY -0.00616 -0.00254 -0.00028 0.01177 0.00480 12 4ZZ 0.00152 0.00837 0.01058 -0.00097 -0.00370 13 4XY 0.00073 0.00457 0.00074 0.00075 -0.00220 14 4XZ 0.00885 -0.00204 -0.00200 -0.00261 0.00308 15 4YZ 0.00611 0.00278 0.00005 0.00300 0.01106 16 2 H 1S 0.00516 0.02759 0.03573 -0.00926 -0.03402 17 2S -0.10598 0.34584 0.59650 0.69749 -0.59356 18 3 C 1S -0.01383 0.03206 0.02475 0.00695 -0.00056 19 2S 0.02303 -0.05365 -0.02325 -0.00429 -0.01579 20 2PX -0.02445 0.10534 0.09644 0.08507 0.01520 21 2PY 0.05342 -0.07393 -0.01664 0.10040 0.15146 22 2PZ -0.00399 0.07119 0.06040 0.03910 -0.03835 23 3S 0.16826 -0.61265 -0.45475 -0.15566 0.26851 24 3PX -0.04908 0.22030 0.18095 0.22141 0.04471 25 3PY 0.08518 -0.08286 -0.08802 0.10805 0.25755 26 3PZ -0.04186 0.22513 0.11317 -0.09495 0.05003 27 4XX -0.00339 0.00061 0.00589 0.00181 -0.00591 28 4YY -0.00472 0.00251 0.00057 0.00572 -0.00037 29 4ZZ 0.00298 -0.00255 0.00086 -0.00496 0.00778 30 4XY -0.00051 -0.00226 -0.00385 -0.00437 -0.00349 31 4XZ -0.00342 0.00884 0.01198 -0.00337 -0.00295 32 4YZ 0.00455 -0.00162 -0.00314 -0.00428 -0.00404 33 4 H 1S -0.01649 0.02481 0.05257 0.01455 0.00739 34 2S -0.24884 0.75350 0.57808 0.20836 -0.19669 35 5 C 1S -0.01383 0.03206 0.02475 -0.00695 0.00056 36 2S 0.02303 -0.05365 -0.02325 0.00429 0.01579 37 2PX -0.02445 0.10534 0.09644 -0.08507 -0.01520 38 2PY 0.05342 -0.07393 -0.01664 -0.10040 -0.15146 39 2PZ 0.00399 -0.07119 -0.06040 0.03910 -0.03835 40 3S 0.16826 -0.61265 -0.45475 0.15566 -0.26851 41 3PX -0.04908 0.22030 0.18095 -0.22141 -0.04471 42 3PY 0.08518 -0.08286 -0.08802 -0.10805 -0.25755 43 3PZ 0.04186 -0.22513 -0.11317 -0.09495 0.05003 44 4XX -0.00339 0.00061 0.00589 -0.00181 0.00591 45 4YY -0.00472 0.00251 0.00057 -0.00572 0.00037 46 4ZZ 0.00298 -0.00255 0.00086 0.00496 -0.00778 47 4XY -0.00051 -0.00226 -0.00385 0.00437 0.00349 48 4XZ 0.00342 -0.00884 -0.01198 -0.00337 -0.00295 49 4YZ -0.00455 0.00162 0.00314 -0.00428 -0.00404 50 6 H 1S -0.01649 0.02481 0.05257 -0.01455 -0.00739 51 2S -0.24884 0.75350 0.57808 -0.20836 0.19669 52 7 C 1S 0.00073 0.01273 0.02933 -0.03312 0.00926 53 2S -0.00704 -0.02573 -0.04274 0.04901 -0.01062 54 2PX -0.02938 -0.00674 -0.00139 0.06314 0.06817 55 2PY 0.00280 -0.05742 -0.02771 0.10616 0.09215 56 2PZ 0.03237 -0.05329 -0.09083 0.11859 -0.12973 57 3S 0.03740 -0.13526 -0.42095 0.60985 -0.21400 58 3PX -0.08974 -0.14261 -0.09919 -0.05639 0.06567 59 3PY -0.10412 -0.09759 -0.04127 0.20837 0.16339 60 3PZ 0.12202 -0.17217 -0.28517 0.36179 -0.41640 61 4XX 0.00386 -0.00194 -0.00336 0.00411 0.00137 62 4YY -0.00616 -0.00254 -0.00028 -0.01177 -0.00480 63 4ZZ 0.00152 0.00837 0.01058 0.00097 0.00370 64 4XY 0.00073 0.00457 0.00074 -0.00075 0.00220 65 4XZ -0.00885 0.00204 0.00200 -0.00261 0.00308 66 4YZ -0.00611 -0.00278 -0.00005 0.00300 0.01106 67 8 H 1S 0.00516 0.02759 0.03573 0.00926 0.03402 68 2S -0.10598 0.34584 0.59650 -0.69749 0.59356 69 9 C 1S 0.03718 -0.00443 -0.00013 -0.05303 -0.02593 70 2S -0.04921 -0.01090 -0.00891 0.03703 0.04204 71 2PX 0.04590 0.09443 0.03330 0.12573 0.01925 72 2PY 0.17728 0.00094 0.01684 -0.01344 0.01038 73 2PZ -0.03664 0.02099 0.01264 0.02203 -0.05923 74 3S -0.60858 0.20189 0.10613 1.06620 0.28498 75 3PX 0.14725 0.25359 0.09426 0.36937 0.11272 76 3PY 0.50180 0.04410 0.02171 -0.03296 -0.03862 77 3PZ -0.19706 0.09719 0.09893 -0.15686 -0.09430 78 4XX -0.00322 0.00172 0.00366 -0.00709 -0.00089 79 4YY 0.01385 -0.00187 -0.00191 0.00087 0.00496 80 4ZZ -0.00151 -0.00271 -0.00097 -0.00549 -0.01003 81 4XY 0.00729 -0.00488 -0.00346 -0.00107 -0.00277 82 4XZ -0.00676 -0.00113 0.00426 0.00405 0.00401 83 4YZ -0.01042 -0.00390 -0.00526 0.00117 0.00028 84 10 H 1S -0.03527 -0.01133 0.00884 -0.01975 -0.00600 85 2S -0.07452 -0.38627 -0.13294 -0.74425 -0.17989 86 11 H 1S 0.07122 0.00059 -0.00344 0.00929 0.01435 87 2S 1.01684 0.05290 0.03060 -0.22176 -0.01476 88 12 C 1S 0.03718 -0.00443 -0.00013 0.05303 0.02593 89 2S -0.04921 -0.01090 -0.00891 -0.03703 -0.04204 90 2PX 0.04590 0.09443 0.03330 -0.12573 -0.01925 91 2PY 0.17728 0.00094 0.01684 0.01344 -0.01038 92 2PZ 0.03664 -0.02099 -0.01264 0.02203 -0.05923 93 3S -0.60858 0.20189 0.10613 -1.06620 -0.28498 94 3PX 0.14725 0.25359 0.09426 -0.36937 -0.11272 95 3PY 0.50180 0.04410 0.02171 0.03296 0.03862 96 3PZ 0.19706 -0.09719 -0.09893 -0.15686 -0.09430 97 4XX -0.00322 0.00172 0.00366 0.00709 0.00089 98 4YY 0.01385 -0.00187 -0.00191 -0.00087 -0.00496 99 4ZZ -0.00151 -0.00271 -0.00097 0.00549 0.01003 100 4XY 0.00729 -0.00488 -0.00346 0.00107 0.00277 101 4XZ 0.00676 0.00113 -0.00426 0.00405 0.00401 102 4YZ 0.01042 0.00390 0.00526 0.00117 0.00028 103 13 H 1S -0.03527 -0.01133 0.00884 0.01975 0.00600 104 2S -0.07452 -0.38627 -0.13294 0.74425 0.17989 105 14 H 1S 0.07122 0.00059 -0.00344 -0.00929 -0.01435 106 2S 1.01684 0.05290 0.03060 0.22176 0.01476 107 15 C 1S -0.00316 0.05424 -0.10126 0.00000 0.00000 108 2S 0.00895 -0.08093 0.16330 0.00000 0.00000 109 2PX -0.00863 0.11601 -0.03259 0.00000 0.00000 110 2PY 0.02716 -0.21291 0.19176 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.06799 0.30583 112 3S 0.06207 -0.97791 1.52670 0.00000 0.00000 113 3PX -0.00299 0.33896 -0.10239 0.00000 0.00000 114 3PY 0.06530 -0.63878 0.48921 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.13656 0.81903 116 4XX 0.00110 0.01277 -0.01111 0.00000 0.00000 117 4YY 0.00534 0.00213 -0.00664 0.00000 0.00000 118 4ZZ -0.00963 -0.00042 -0.00382 0.00000 0.00000 119 4XY -0.00215 0.00487 -0.00182 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00546 -0.01539 121 4YZ 0.00000 0.00000 0.00000 -0.00363 0.01787 122 16 C 1S 0.01702 -0.01318 -0.02090 -0.03536 0.01287 123 2S -0.05190 -0.00326 0.05863 0.04744 -0.00546 124 2PX 0.13407 0.06382 0.05433 0.17409 0.03262 125 2PY -0.07316 -0.07868 0.02220 0.07275 0.23356 126 2PZ 0.01140 0.06196 0.03944 0.01373 0.04606 127 3S -0.07528 0.37164 0.28511 0.59121 -0.34522 128 3PX 0.28783 0.14005 0.10158 0.54850 -0.03741 129 3PY -0.28627 -0.09069 -0.03604 -0.03214 0.45474 130 3PZ -0.05792 0.19996 0.14678 0.06459 0.27763 131 4XX -0.00143 -0.00130 -0.00115 0.00194 0.00142 132 4YY 0.00935 0.00469 -0.00385 -0.00530 0.00112 133 4ZZ -0.01160 -0.00397 0.00450 -0.00684 0.00835 134 4XY -0.01183 -0.00135 0.00165 0.00687 0.00628 135 4XZ -0.01586 -0.00297 -0.00351 0.00923 -0.00109 136 4YZ 0.01159 0.00848 0.00100 0.00188 0.01041 137 17 C 1S 0.01702 -0.01318 -0.02090 0.03536 -0.01287 138 2S -0.05190 -0.00326 0.05863 -0.04744 0.00546 139 2PX 0.13407 0.06382 0.05433 -0.17409 -0.03262 140 2PY -0.07316 -0.07868 0.02220 -0.07275 -0.23356 141 2PZ -0.01140 -0.06196 -0.03944 0.01373 0.04606 142 3S -0.07528 0.37164 0.28511 -0.59121 0.34522 143 3PX 0.28783 0.14005 0.10158 -0.54850 0.03741 144 3PY -0.28627 -0.09069 -0.03604 0.03214 -0.45474 145 3PZ 0.05792 -0.19996 -0.14678 0.06459 0.27763 146 4XX -0.00143 -0.00130 -0.00115 -0.00194 -0.00142 147 4YY 0.00935 0.00469 -0.00385 0.00530 -0.00112 148 4ZZ -0.01160 -0.00397 0.00450 0.00684 -0.00835 149 4XY -0.01183 -0.00135 0.00165 -0.00687 -0.00628 150 4XZ 0.01586 0.00297 0.00351 0.00923 -0.00109 151 4YZ -0.01159 -0.00848 -0.00100 0.00188 0.01041 152 18 H 1S 0.01686 0.04023 -0.03994 0.00000 0.00000 153 2S -0.05549 0.79004 -1.13752 0.00000 0.00000 154 19 H 1S -0.03776 -0.02223 -0.01705 -0.00600 -0.02941 155 2S -0.34351 -0.46942 -0.37500 -0.74663 0.07224 156 20 H 1S -0.03776 -0.02223 -0.01705 0.00600 0.02941 157 2S -0.34351 -0.46942 -0.37500 0.74663 -0.07224 158 21 H 1S 0.02153 0.03787 -0.05359 0.00000 0.00000 159 2S -0.02146 1.01203 -0.97534 0.00000 0.00000 160 22 O 1S -0.03293 0.00750 0.00926 0.00802 -0.05793 161 2S 0.05657 -0.01017 0.00261 -0.00243 0.07431 162 2PX 0.06870 0.01381 -0.01911 0.07475 0.03538 163 2PY -0.12574 -0.01537 -0.02872 -0.00999 0.13115 164 2PZ 0.04961 -0.00428 -0.01263 0.00667 0.06189 165 3S 0.38818 -0.12551 -0.13510 -0.15770 0.76425 166 3PX 0.12236 -0.03473 -0.01693 0.09058 0.05721 167 3PY -0.19659 0.02368 -0.07932 0.00774 0.18154 168 3PZ 0.11232 -0.04964 -0.01413 -0.04145 0.18695 169 4XX -0.00699 0.00601 0.00610 -0.00118 -0.02699 170 4YY -0.01111 -0.00457 0.01304 0.00732 -0.02295 171 4ZZ -0.00518 -0.00069 0.00834 0.00479 -0.01414 172 4XY -0.00288 0.00841 -0.00776 0.00385 0.00705 173 4XZ 0.00217 -0.00110 0.00023 -0.00053 0.00259 174 4YZ -0.00013 0.00287 0.00520 0.00271 0.00142 175 23 O 1S -0.03293 0.00750 0.00926 -0.00802 0.05793 176 2S 0.05657 -0.01017 0.00261 0.00243 -0.07431 177 2PX 0.06870 0.01381 -0.01911 -0.07475 -0.03538 178 2PY -0.12574 -0.01537 -0.02872 0.00999 -0.13115 179 2PZ -0.04961 0.00428 0.01263 0.00667 0.06189 180 3S 0.38818 -0.12551 -0.13510 0.15770 -0.76425 181 3PX 0.12236 -0.03473 -0.01693 -0.09058 -0.05721 182 3PY -0.19659 0.02368 -0.07932 -0.00774 -0.18154 183 3PZ -0.11232 0.04964 0.01413 -0.04145 0.18695 184 4XX -0.00699 0.00601 0.00610 0.00118 0.02699 185 4YY -0.01111 -0.00457 0.01304 -0.00732 0.02295 186 4ZZ -0.00518 -0.00069 0.00834 -0.00479 0.01414 187 4XY -0.00288 0.00841 -0.00776 -0.00385 -0.00705 188 4XZ -0.00217 0.00110 -0.00023 -0.00053 0.00259 189 4YZ 0.00013 -0.00287 -0.00520 0.00271 0.00142 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17164 0.17520 0.18001 1 1 C 1S 0.03873 -0.02862 0.04027 -0.07650 -0.01481 2 2S -0.06676 0.02467 -0.04751 0.08623 0.03582 3 2PX -0.03284 0.05728 -0.03568 0.03698 0.02029 4 2PY -0.03502 0.03417 0.03632 -0.11274 -0.00573 5 2PZ 0.03047 -0.14309 0.00862 -0.06735 -0.00104 6 3S -0.55873 0.61028 -0.70408 1.35158 0.17943 7 3PX -0.02792 0.27387 -0.09467 0.10196 0.03403 8 3PY -0.14156 0.00682 0.14253 -0.28857 -0.01993 9 3PZ 0.20840 -0.38626 -0.01285 -0.23091 -0.04165 10 4XX 0.00725 0.00251 0.00819 -0.00836 0.00292 11 4YY 0.00245 -0.00113 0.00290 -0.00414 -0.01038 12 4ZZ -0.00340 -0.00825 -0.00322 -0.00281 0.00551 13 4XY -0.00004 -0.00373 -0.00169 0.00430 -0.00254 14 4XZ 0.00441 -0.00873 0.00160 -0.00135 -0.00440 15 4YZ 0.00531 0.00536 0.00067 0.00396 0.00650 16 2 H 1S -0.00681 -0.05583 -0.00733 -0.03201 0.01182 17 2S 0.46475 -0.83265 0.25803 -0.79373 -0.11509 18 3 C 1S -0.01638 -0.04664 -0.02168 0.03042 0.01231 19 2S 0.01241 0.06373 0.03375 -0.05115 0.02407 20 2PX -0.00914 -0.08516 -0.00796 0.01682 0.08870 21 2PY 0.00409 0.02730 -0.01578 0.00050 -0.03381 22 2PZ -0.03525 -0.05578 -0.03176 0.05927 0.03640 23 3S 0.32954 0.90862 0.32227 -0.51979 -0.33704 24 3PX -0.03151 -0.32736 0.01889 0.02339 0.14671 25 3PY 0.03712 0.13764 -0.00784 0.02154 -0.08921 26 3PZ -0.18545 -0.00775 -0.13150 0.27104 0.13053 27 4XX -0.00531 -0.00328 -0.00519 0.00215 0.00789 28 4YY 0.00118 -0.00187 -0.00200 0.00391 -0.00258 29 4ZZ 0.00075 0.00015 0.00345 -0.00456 0.00514 30 4XY 0.00500 0.00127 0.00382 -0.00319 -0.00111 31 4XZ 0.00219 0.00103 -0.00153 -0.00330 0.00655 32 4YZ 0.00299 -0.00103 -0.00295 0.00875 -0.00001 33 4 H 1S -0.01827 -0.02216 -0.02946 0.00954 0.03452 34 2S -0.27531 -0.76878 -0.23493 0.42899 0.44800 35 5 C 1S -0.01638 0.04664 -0.02168 0.03042 0.01231 36 2S 0.01241 -0.06373 0.03375 -0.05115 0.02407 37 2PX -0.00914 0.08516 -0.00796 0.01682 0.08870 38 2PY 0.00409 -0.02730 -0.01578 0.00050 -0.03381 39 2PZ 0.03525 -0.05578 0.03176 -0.05927 -0.03640 40 3S 0.32954 -0.90862 0.32227 -0.51979 -0.33704 41 3PX -0.03151 0.32736 0.01889 0.02339 0.14671 42 3PY 0.03712 -0.13764 -0.00784 0.02154 -0.08921 43 3PZ 0.18545 -0.00775 0.13150 -0.27104 -0.13053 44 4XX -0.00531 0.00328 -0.00519 0.00215 0.00789 45 4YY 0.00118 0.00187 -0.00200 0.00391 -0.00258 46 4ZZ 0.00075 -0.00015 0.00345 -0.00456 0.00514 47 4XY 0.00500 -0.00127 0.00382 -0.00319 -0.00111 48 4XZ -0.00219 0.00103 0.00153 0.00330 -0.00655 49 4YZ -0.00299 -0.00103 0.00295 -0.00875 0.00001 50 6 H 1S -0.01827 0.02216 -0.02946 0.00954 0.03452 51 2S -0.27531 0.76878 -0.23493 0.42899 0.44800 52 7 C 1S 0.03873 0.02862 0.04027 -0.07650 -0.01481 53 2S -0.06676 -0.02467 -0.04751 0.08623 0.03582 54 2PX -0.03284 -0.05728 -0.03568 0.03698 0.02029 55 2PY -0.03502 -0.03417 0.03632 -0.11274 -0.00573 56 2PZ -0.03047 -0.14309 -0.00862 0.06735 0.00104 57 3S -0.55873 -0.61028 -0.70408 1.35158 0.17943 58 3PX -0.02792 -0.27387 -0.09467 0.10196 0.03403 59 3PY -0.14156 -0.00682 0.14253 -0.28857 -0.01993 60 3PZ -0.20840 -0.38626 0.01285 0.23091 0.04165 61 4XX 0.00725 -0.00251 0.00819 -0.00836 0.00292 62 4YY 0.00245 0.00113 0.00290 -0.00414 -0.01038 63 4ZZ -0.00340 0.00825 -0.00322 -0.00281 0.00551 64 4XY -0.00004 0.00373 -0.00169 0.00430 -0.00254 65 4XZ -0.00441 -0.00873 -0.00160 0.00135 0.00440 66 4YZ -0.00531 0.00536 -0.00067 -0.00396 -0.00650 67 8 H 1S -0.00681 0.05583 -0.00733 -0.03201 0.01182 68 2S 0.46475 0.83265 0.25803 -0.79373 -0.11509 69 9 C 1S -0.01072 -0.05983 -0.03690 0.05096 -0.02084 70 2S 0.02905 0.06968 0.04103 -0.04425 0.02057 71 2PX 0.10786 0.02448 0.01900 0.08719 0.11754 72 2PY 0.16777 -0.00199 0.04059 0.02769 -0.05109 73 2PZ -0.01197 -0.10931 0.04044 -0.07646 0.03203 74 3S 0.06414 0.95711 0.64483 -0.93397 0.43599 75 3PX 0.28503 0.12396 -0.02815 0.31525 0.33917 76 3PY 0.38115 0.03168 0.19230 -0.05653 -0.02936 77 3PZ 0.08423 -0.26314 0.22708 -0.37219 0.11577 78 4XX -0.00427 0.00749 -0.00909 0.01052 -0.01174 79 4YY -0.00287 0.00092 -0.00004 0.00075 0.00761 80 4ZZ 0.00658 -0.01880 0.00260 -0.00025 -0.00021 81 4XY 0.00306 -0.00184 0.00619 -0.00950 -0.00332 82 4XZ -0.00235 0.00191 0.00159 -0.01452 -0.00900 83 4YZ -0.00817 -0.00199 -0.00513 0.00842 0.00145 84 10 H 1S -0.02559 0.01225 -0.01915 -0.01216 -0.06974 85 2S -0.58054 -0.31276 -0.39334 0.08028 -0.69653 86 11 H 1S 0.02811 -0.00542 0.02552 -0.01988 0.02739 87 2S 0.59853 -0.20425 -0.04792 0.47475 -0.12230 88 12 C 1S -0.01072 0.05983 -0.03690 0.05096 -0.02084 89 2S 0.02905 -0.06968 0.04103 -0.04425 0.02057 90 2PX 0.10786 -0.02448 0.01900 0.08719 0.11754 91 2PY 0.16777 0.00199 0.04059 0.02769 -0.05109 92 2PZ 0.01197 -0.10931 -0.04044 0.07646 -0.03203 93 3S 0.06414 -0.95711 0.64483 -0.93397 0.43599 94 3PX 0.28503 -0.12396 -0.02815 0.31525 0.33917 95 3PY 0.38115 -0.03168 0.19230 -0.05653 -0.02936 96 3PZ -0.08423 -0.26314 -0.22708 0.37219 -0.11577 97 4XX -0.00427 -0.00749 -0.00909 0.01052 -0.01174 98 4YY -0.00287 -0.00092 -0.00004 0.00075 0.00761 99 4ZZ 0.00658 0.01880 0.00260 -0.00025 -0.00021 100 4XY 0.00306 0.00184 0.00619 -0.00950 -0.00332 101 4XZ 0.00235 0.00191 -0.00159 0.01452 0.00900 102 4YZ 0.00817 -0.00199 0.00513 -0.00842 -0.00145 103 13 H 1S -0.02559 -0.01225 -0.01915 -0.01216 -0.06974 104 2S -0.58054 0.31276 -0.39334 0.08028 -0.69653 105 14 H 1S 0.02811 0.00542 0.02552 -0.01988 0.02739 106 2S 0.59853 0.20425 -0.04792 0.47475 -0.12230 107 15 C 1S 0.00447 0.00000 -0.00742 -0.00639 0.07045 108 2S -0.01554 0.00000 0.00245 -0.00608 -0.10509 109 2PX -0.13047 0.00000 0.41291 0.16661 -0.12572 110 2PY -0.07309 0.00000 0.12358 0.12104 0.19817 111 2PZ 0.00000 -0.17794 0.00000 0.00000 0.00000 112 3S -0.06034 0.00000 0.09702 0.12904 -0.79467 113 3PX -0.35725 0.00000 1.09046 0.40094 -0.46898 114 3PY -0.17812 0.00000 0.28451 0.24407 0.66029 115 3PZ 0.00000 -0.51213 0.00000 0.00000 0.00000 116 4XX -0.00309 0.00000 0.00818 -0.00361 -0.01767 117 4YY -0.00248 0.00000 -0.00336 -0.00692 0.01580 118 4ZZ 0.00944 0.00000 -0.00479 0.00666 0.00932 119 4XY 0.00537 0.00000 -0.00771 -0.00051 -0.01193 120 4XZ 0.00000 0.00807 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.01325 0.00000 0.00000 0.00000 122 16 C 1S -0.02122 -0.02742 0.02077 -0.01728 0.04299 123 2S 0.02519 0.04258 -0.03573 0.03949 -0.05436 124 2PX -0.16118 0.05952 -0.03288 -0.09175 -0.04325 125 2PY 0.12082 -0.09879 -0.00931 0.09300 -0.01685 126 2PZ 0.00868 -0.01002 -0.05556 0.04537 -0.10256 127 3S 0.21106 0.33539 -0.28855 0.16504 -0.81938 128 3PX -0.38985 0.26565 -0.08931 -0.18715 -0.11569 129 3PY 0.35940 -0.27957 -0.01212 0.20656 -0.05415 130 3PZ 0.10538 0.11296 -0.09454 0.06265 -0.41612 131 4XX -0.00236 -0.00078 0.00288 0.00047 0.00629 132 4YY -0.00626 -0.00131 0.00264 -0.00337 0.00193 133 4ZZ 0.00762 -0.01122 0.00106 0.00395 -0.00580 134 4XY 0.01025 -0.00107 -0.00211 0.00986 -0.01423 135 4XZ 0.02215 0.00518 -0.00051 0.01221 0.00690 136 4YZ -0.00771 -0.00446 -0.00417 -0.01255 0.00309 137 17 C 1S -0.02122 0.02742 0.02077 -0.01728 0.04299 138 2S 0.02519 -0.04258 -0.03573 0.03949 -0.05436 139 2PX -0.16118 -0.05952 -0.03288 -0.09175 -0.04325 140 2PY 0.12082 0.09879 -0.00931 0.09300 -0.01685 141 2PZ -0.00868 -0.01002 0.05556 -0.04537 0.10256 142 3S 0.21106 -0.33539 -0.28855 0.16504 -0.81938 143 3PX -0.38985 -0.26565 -0.08931 -0.18715 -0.11569 144 3PY 0.35940 0.27957 -0.01212 0.20656 -0.05415 145 3PZ -0.10538 0.11296 0.09454 -0.06265 0.41612 146 4XX -0.00236 0.00078 0.00288 0.00047 0.00629 147 4YY -0.00626 0.00131 0.00264 -0.00337 0.00193 148 4ZZ 0.00762 0.01122 0.00106 0.00395 -0.00580 149 4XY 0.01025 0.00107 -0.00211 0.00986 -0.01423 150 4XZ -0.02215 0.00518 0.00051 -0.01221 -0.00690 151 4YZ 0.00771 -0.00446 0.00417 0.01255 -0.00309 152 18 H 1S -0.00237 0.00000 -0.04740 -0.03549 0.00265 153 2S 0.48094 0.00000 -1.27438 -0.69491 0.15261 154 19 H 1S 0.04300 -0.00062 0.02144 0.03366 0.07035 155 2S 0.40009 -0.48714 0.35884 0.12620 0.82443 156 20 H 1S 0.04300 0.00062 0.02144 0.03366 0.07035 157 2S 0.40009 0.48714 0.35884 0.12620 0.82443 158 21 H 1S -0.04096 0.00000 0.06374 -0.01892 -0.02197 159 2S -0.43902 0.00000 1.33645 0.41017 -0.24657 160 22 O 1S 0.04129 0.02957 0.00048 0.02131 -0.06013 161 2S -0.06295 -0.02369 -0.00524 -0.03273 0.07897 162 2PX -0.06713 0.00654 -0.04634 -0.10624 0.04971 163 2PY 0.14672 -0.09047 -0.05085 0.07093 0.00159 164 2PZ -0.05482 -0.04949 -0.02084 -0.03356 0.15629 165 3S -0.52608 -0.45490 -0.01282 -0.27182 0.82231 166 3PX -0.11169 0.02662 -0.11772 -0.18291 0.11785 167 3PY 0.28361 -0.11373 -0.10746 0.12200 -0.00569 168 3PZ -0.13699 -0.13206 -0.05273 -0.05468 0.33429 169 4XX 0.01409 0.01685 -0.00636 0.00637 -0.02861 170 4YY 0.01230 0.01950 -0.00119 0.01187 -0.02083 171 4ZZ 0.00954 0.01028 0.00076 0.00216 -0.01447 172 4XY 0.00268 -0.00320 0.00603 -0.00122 -0.00632 173 4XZ -0.00644 -0.00313 0.00906 0.00287 0.00411 174 4YZ -0.00209 -0.00139 0.00254 -0.00071 -0.01101 175 23 O 1S 0.04129 -0.02957 0.00048 0.02131 -0.06013 176 2S -0.06295 0.02369 -0.00524 -0.03273 0.07897 177 2PX -0.06713 -0.00654 -0.04634 -0.10624 0.04971 178 2PY 0.14672 0.09047 -0.05085 0.07093 0.00159 179 2PZ 0.05482 -0.04949 0.02084 0.03356 -0.15629 180 3S -0.52608 0.45490 -0.01282 -0.27182 0.82231 181 3PX -0.11169 -0.02662 -0.11772 -0.18291 0.11785 182 3PY 0.28361 0.11373 -0.10746 0.12200 -0.00569 183 3PZ 0.13699 -0.13206 0.05273 0.05468 -0.33429 184 4XX 0.01409 -0.01685 -0.00636 0.00637 -0.02861 185 4YY 0.01230 -0.01950 -0.00119 0.01187 -0.02083 186 4ZZ 0.00954 -0.01028 0.00076 0.00216 -0.01447 187 4XY 0.00268 0.00320 0.00603 -0.00122 -0.00632 188 4XZ 0.00644 -0.00313 -0.00906 -0.00287 -0.00411 189 4YZ 0.00209 -0.00139 -0.00254 0.00071 0.01101 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21253 0.24290 0.24318 1 1 C 1S 0.00059 -0.05802 -0.01862 -0.03480 0.01125 2 2S -0.01449 0.11048 0.02458 0.04187 -0.03757 3 2PX 0.04760 -0.00388 0.00180 0.12890 -0.03612 4 2PY 0.00344 0.02138 -0.01886 -0.15770 -0.02935 5 2PZ 0.07825 -0.07857 -0.04656 0.20987 -0.05459 6 3S 0.01031 0.53225 0.30023 0.60513 0.08466 7 3PX 0.01912 -0.06263 -0.07284 0.59540 -0.43786 8 3PY -0.26923 0.18454 0.08934 -0.65764 -0.03553 9 3PZ 0.34019 -0.71457 -0.20179 1.02149 -0.13999 10 4XX 0.00293 -0.01010 0.00200 0.00085 0.00225 11 4YY -0.00408 -0.00398 -0.00437 -0.00470 -0.00320 12 4ZZ 0.00064 0.00246 -0.00224 -0.00070 0.00227 13 4XY -0.00161 0.00982 0.00094 -0.00058 0.00079 14 4XZ -0.00412 0.00893 -0.00325 -0.00354 0.02062 15 4YZ 0.00897 -0.00172 0.00236 0.00650 -0.00664 16 2 H 1S -0.00845 -0.03282 -0.01910 0.00863 0.02685 17 2S 0.36729 -1.00391 -0.35755 0.93337 -0.06519 18 3 C 1S -0.01359 0.08143 0.00853 -0.01352 0.00883 19 2S 0.01513 -0.15593 -0.01269 0.02838 -0.00985 20 2PX 0.03702 0.07642 0.03236 -0.09001 -0.09108 21 2PY 0.01892 -0.06568 -0.04562 0.04001 0.11714 22 2PZ 0.02536 0.03854 0.02354 -0.10112 -0.06206 23 3S 0.07353 -0.80296 -0.24607 0.49276 -0.29357 24 3PX 0.02013 0.68196 0.06214 -0.40892 -0.48024 25 3PY 0.09682 -0.45274 -0.04782 0.27217 0.33603 26 3PZ 0.04501 0.40561 0.14587 -0.40579 -0.31638 27 4XX 0.00073 0.00357 -0.00317 0.01511 -0.00895 28 4YY -0.00275 -0.00136 0.00256 -0.00210 0.00237 29 4ZZ -0.00810 0.01527 -0.00033 -0.00932 0.00675 30 4XY 0.00206 0.00025 0.00112 -0.00852 -0.00093 31 4XZ 0.00087 -0.00605 -0.00087 0.00944 0.00354 32 4YZ -0.00094 0.00451 0.00132 0.00569 -0.00495 33 4 H 1S 0.00208 0.04002 -0.00958 0.03906 -0.01438 34 2S 0.01955 1.34340 0.25765 -0.77256 -0.67344 35 5 C 1S 0.01359 -0.08143 0.00853 -0.01352 -0.00883 36 2S -0.01513 0.15593 -0.01269 0.02838 0.00985 37 2PX -0.03702 -0.07642 0.03236 -0.09001 0.09108 38 2PY -0.01892 0.06568 -0.04562 0.04001 -0.11714 39 2PZ 0.02536 0.03854 -0.02354 0.10112 -0.06206 40 3S -0.07353 0.80296 -0.24607 0.49276 0.29357 41 3PX -0.02013 -0.68196 0.06214 -0.40892 0.48024 42 3PY -0.09682 0.45274 -0.04782 0.27217 -0.33603 43 3PZ 0.04501 0.40561 -0.14587 0.40579 -0.31638 44 4XX -0.00073 -0.00357 -0.00317 0.01511 0.00895 45 4YY 0.00275 0.00136 0.00256 -0.00210 -0.00237 46 4ZZ 0.00810 -0.01527 -0.00033 -0.00932 -0.00675 47 4XY -0.00206 -0.00025 0.00112 -0.00852 0.00093 48 4XZ 0.00087 -0.00605 0.00087 -0.00944 0.00354 49 4YZ -0.00094 0.00451 -0.00132 -0.00569 -0.00495 50 6 H 1S -0.00208 -0.04002 -0.00958 0.03906 0.01438 51 2S -0.01955 -1.34340 0.25765 -0.77256 0.67344 52 7 C 1S -0.00059 0.05802 -0.01862 -0.03480 -0.01125 53 2S 0.01449 -0.11048 0.02458 0.04187 0.03757 54 2PX -0.04760 0.00388 0.00180 0.12890 0.03612 55 2PY -0.00344 -0.02138 -0.01886 -0.15770 0.02935 56 2PZ 0.07825 -0.07857 0.04656 -0.20987 -0.05459 57 3S -0.01031 -0.53225 0.30023 0.60513 -0.08466 58 3PX -0.01912 0.06263 -0.07284 0.59540 0.43786 59 3PY 0.26923 -0.18454 0.08934 -0.65764 0.03553 60 3PZ 0.34019 -0.71457 0.20179 -1.02149 -0.13999 61 4XX -0.00293 0.01010 0.00200 0.00085 -0.00225 62 4YY 0.00408 0.00398 -0.00437 -0.00470 0.00320 63 4ZZ -0.00064 -0.00246 -0.00224 -0.00070 -0.00227 64 4XY 0.00161 -0.00982 0.00094 -0.00058 -0.00079 65 4XZ -0.00412 0.00893 0.00325 0.00354 0.02062 66 4YZ 0.00897 -0.00172 -0.00236 -0.00650 -0.00664 67 8 H 1S 0.00845 0.03282 -0.01910 0.00863 -0.02685 68 2S -0.36729 1.00391 -0.35755 0.93337 0.06519 69 9 C 1S -0.09119 -0.02793 -0.00939 0.04451 0.05476 70 2S 0.06291 0.07105 0.00255 -0.02829 -0.06296 71 2PX -0.05796 0.00877 0.05153 0.06837 -0.02382 72 2PY -0.17532 -0.00056 -0.02544 -0.09977 -0.20155 73 2PZ -0.03149 0.07778 0.01902 -0.03750 0.25409 74 3S 1.81751 0.05445 0.24821 -0.98570 -0.90446 75 3PX -0.37409 0.19089 0.10845 0.64443 -0.06343 76 3PY -0.49511 -0.16669 0.04104 -0.64399 -0.81121 77 3PZ -0.46522 0.46359 0.02945 -0.23423 1.08708 78 4XX -0.00485 -0.00575 -0.00570 0.00014 -0.00880 79 4YY -0.00349 -0.00390 0.00459 0.00996 -0.00600 80 4ZZ -0.01319 -0.00021 -0.00162 -0.00170 0.02273 81 4XY 0.00232 0.00509 0.00018 -0.02499 -0.00651 82 4XZ -0.00325 0.00258 -0.00856 -0.01164 0.00220 83 4YZ -0.00358 -0.00078 0.00327 0.00839 -0.00648 84 10 H 1S 0.00074 -0.02879 -0.03632 -0.07061 -0.02590 85 2S -0.04335 -0.42277 -0.30446 -0.11616 0.15132 86 11 H 1S -0.00808 -0.01987 0.01888 -0.04156 -0.04922 87 2S -1.16675 -0.37647 -0.02325 -0.13665 -0.96415 88 12 C 1S 0.09119 0.02793 -0.00939 0.04451 -0.05476 89 2S -0.06291 -0.07105 0.00255 -0.02829 0.06296 90 2PX 0.05796 -0.00877 0.05153 0.06837 0.02382 91 2PY 0.17532 0.00056 -0.02544 -0.09977 0.20155 92 2PZ -0.03149 0.07778 -0.01902 0.03750 0.25409 93 3S -1.81751 -0.05445 0.24821 -0.98570 0.90446 94 3PX 0.37409 -0.19089 0.10845 0.64443 0.06343 95 3PY 0.49511 0.16669 0.04104 -0.64399 0.81121 96 3PZ -0.46522 0.46359 -0.02945 0.23423 1.08708 97 4XX 0.00485 0.00575 -0.00570 0.00014 0.00880 98 4YY 0.00349 0.00390 0.00459 0.00996 0.00600 99 4ZZ 0.01319 0.00021 -0.00162 -0.00170 -0.02273 100 4XY -0.00232 -0.00509 0.00018 -0.02499 0.00651 101 4XZ -0.00325 0.00258 0.00856 0.01164 0.00220 102 4YZ -0.00358 -0.00078 -0.00327 -0.00839 -0.00648 103 13 H 1S -0.00074 0.02879 -0.03632 -0.07061 0.02590 104 2S 0.04335 0.42277 -0.30446 -0.11616 -0.15132 105 14 H 1S 0.00808 0.01987 0.01888 -0.04156 0.04922 106 2S 1.16675 0.37647 -0.02325 -0.13665 0.96415 107 15 C 1S 0.00000 0.00000 -0.11819 -0.00803 0.00000 108 2S 0.00000 0.00000 0.18984 0.02428 0.00000 109 2PX 0.00000 0.00000 -0.00910 0.04422 0.00000 110 2PY 0.00000 0.00000 -0.23638 -0.03432 0.00000 111 2PZ 0.02590 -0.03025 0.00000 0.00000 -0.05935 112 3S 0.00000 0.00000 1.61122 0.09537 0.00000 113 3PX 0.00000 0.00000 0.10445 0.11764 0.00000 114 3PY 0.00000 0.00000 -0.93002 -0.05249 0.00000 115 3PZ -0.01420 -0.21546 0.00000 0.00000 -0.20288 116 4XX 0.00000 0.00000 0.02833 0.00730 0.00000 117 4YY 0.00000 0.00000 -0.00116 0.00293 0.00000 118 4ZZ 0.00000 0.00000 -0.02810 -0.00802 0.00000 119 4XY 0.00000 0.00000 0.01325 0.00178 0.00000 120 4XZ 0.00531 0.00119 0.00000 0.00000 -0.00038 121 4YZ -0.00037 -0.00227 0.00000 0.00000 -0.00526 122 16 C 1S 0.05191 -0.00384 0.04854 0.01485 -0.01207 123 2S -0.07146 0.03029 -0.09896 -0.03140 0.03546 124 2PX -0.14404 -0.00067 -0.03282 0.03368 0.03706 125 2PY -0.05306 -0.04205 -0.06706 -0.04154 0.02960 126 2PZ -0.01399 0.02035 -0.14940 -0.03593 0.03105 127 3S -0.84137 -0.21179 -0.67221 -0.15697 0.05507 128 3PX -0.42805 0.03394 -0.02931 0.02823 0.11217 129 3PY 0.08784 -0.06389 -0.07673 0.00473 0.09251 130 3PZ -0.06132 0.31892 -0.25506 -0.04206 0.19848 131 4XX 0.00083 0.00234 0.00043 0.00117 0.00062 132 4YY 0.00322 -0.00275 0.00243 0.00302 -0.00193 133 4ZZ 0.01197 -0.00214 0.00277 -0.00134 0.00172 134 4XY -0.00346 0.00008 -0.00096 -0.00147 0.00572 135 4XZ -0.00719 0.00171 -0.00856 -0.00371 0.00258 136 4YZ -0.00185 -0.00137 0.01313 0.00719 -0.00072 137 17 C 1S -0.05191 0.00384 0.04854 0.01485 0.01207 138 2S 0.07146 -0.03029 -0.09896 -0.03140 -0.03546 139 2PX 0.14404 0.00067 -0.03282 0.03368 -0.03706 140 2PY 0.05306 0.04205 -0.06706 -0.04154 -0.02960 141 2PZ -0.01399 0.02035 0.14940 0.03593 0.03105 142 3S 0.84137 0.21179 -0.67221 -0.15697 -0.05507 143 3PX 0.42805 -0.03394 -0.02931 0.02823 -0.11217 144 3PY -0.08784 0.06389 -0.07673 0.00473 -0.09251 145 3PZ -0.06132 0.31892 0.25506 0.04206 0.19848 146 4XX -0.00083 -0.00234 0.00043 0.00117 -0.00062 147 4YY -0.00322 0.00275 0.00243 0.00302 0.00193 148 4ZZ -0.01197 0.00214 0.00277 -0.00134 -0.00172 149 4XY 0.00346 -0.00008 -0.00096 -0.00147 -0.00572 150 4XZ -0.00719 0.00171 0.00856 0.00371 0.00258 151 4YZ -0.00185 -0.00137 -0.01313 -0.00719 -0.00072 152 18 H 1S 0.00000 0.00000 0.04471 0.00892 0.00000 153 2S 0.00000 0.00000 0.01798 -0.08197 0.00000 154 19 H 1S 0.02921 -0.00181 -0.02293 -0.00257 -0.01257 155 2S 0.86404 -0.15928 0.60017 0.08507 -0.27164 156 20 H 1S -0.02921 0.00181 -0.02293 -0.00257 0.01257 157 2S -0.86404 0.15928 0.60017 0.08507 0.27164 158 21 H 1S 0.00000 0.00000 0.04830 0.02839 0.00000 159 2S 0.00000 0.00000 -0.49733 0.11665 0.00000 160 22 O 1S 0.00303 0.00578 0.03324 -0.00515 0.00179 161 2S -0.00958 -0.00170 -0.03139 0.02449 0.00487 162 2PX -0.04722 0.01210 0.13276 0.01056 0.03863 163 2PY 0.00778 -0.03865 -0.16266 -0.06678 -0.05221 164 2PZ -0.02380 -0.01751 -0.21563 -0.02133 -0.01305 165 3S -0.00474 -0.11748 -0.53515 0.00017 -0.04985 166 3PX -0.07389 0.01836 0.23579 0.02562 0.07557 167 3PY -0.00149 -0.06965 -0.31831 -0.08581 -0.08167 168 3PZ -0.00402 -0.06792 -0.48001 -0.03413 -0.04620 169 4XX 0.00685 0.00603 0.01908 0.00285 0.00111 170 4YY -0.00324 0.00254 0.00766 -0.00204 0.00452 171 4ZZ -0.00282 -0.00025 0.01361 0.00677 0.00182 172 4XY -0.00372 -0.00092 0.01159 0.00226 0.00076 173 4XZ 0.00211 0.00104 -0.00748 -0.00186 0.00036 174 4YZ -0.00372 -0.00213 0.00368 0.00088 -0.00090 175 23 O 1S -0.00303 -0.00578 0.03324 -0.00515 -0.00179 176 2S 0.00958 0.00170 -0.03139 0.02449 -0.00487 177 2PX 0.04722 -0.01210 0.13276 0.01056 -0.03863 178 2PY -0.00778 0.03865 -0.16266 -0.06678 0.05221 179 2PZ -0.02380 -0.01751 0.21563 0.02133 -0.01305 180 3S 0.00474 0.11748 -0.53515 0.00017 0.04985 181 3PX 0.07389 -0.01836 0.23579 0.02562 -0.07557 182 3PY 0.00149 0.06965 -0.31831 -0.08581 0.08167 183 3PZ -0.00402 -0.06792 0.48001 0.03413 -0.04620 184 4XX -0.00685 -0.00603 0.01908 0.00285 -0.00111 185 4YY 0.00324 -0.00254 0.00766 -0.00204 -0.00452 186 4ZZ 0.00282 0.00025 0.01361 0.00677 -0.00182 187 4XY 0.00372 0.00092 0.01159 0.00226 -0.00076 188 4XZ 0.00211 0.00104 0.00748 0.00186 0.00036 189 4YZ -0.00372 -0.00213 -0.00368 -0.00088 -0.00090 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32865 0.37585 1 1 C 1S 0.02259 -0.05271 0.05188 0.01301 0.00626 2 2S -0.02684 0.06034 -0.04468 0.01095 0.06160 3 2PX -0.05204 0.02396 0.22904 0.01016 -0.01483 4 2PY 0.01661 -0.16500 -0.06290 0.05347 -0.00467 5 2PZ -0.02347 0.03928 -0.12539 0.02928 0.00237 6 3S -0.62006 1.30282 -1.51951 -0.39112 -0.48296 7 3PX -0.12139 0.28342 1.42306 0.09601 0.19161 8 3PY -0.00426 -0.63327 -0.41276 0.01002 -0.00139 9 3PZ -0.09829 0.09440 -0.87551 -0.10803 -0.31433 10 4XX 0.01529 -0.01835 0.00956 0.00543 0.00785 11 4YY -0.00045 -0.00791 -0.00035 -0.01061 -0.00651 12 4ZZ -0.01373 0.01972 -0.00195 0.00875 0.00471 13 4XY -0.00452 0.01095 0.00359 -0.00041 -0.00053 14 4XZ -0.00073 -0.01670 -0.01763 -0.00294 -0.00668 15 4YZ 0.01027 0.00893 0.00473 0.01042 -0.01102 16 2 H 1S -0.06994 0.07948 -0.02801 0.03990 0.00380 17 2S -0.00756 -0.10514 -0.41949 0.12470 -0.15021 18 3 C 1S 0.01995 -0.04517 -0.06143 -0.01581 -0.01482 19 2S -0.01986 0.05050 0.04015 0.03189 0.00784 20 2PX 0.10284 0.02040 0.14398 0.04148 0.04372 21 2PY -0.03746 0.06468 -0.03421 -0.03044 0.01093 22 2PZ -0.06443 0.19071 -0.04304 0.01175 -0.02404 23 3S -0.47181 1.31413 2.01156 0.39135 0.65608 24 3PX 0.44826 -0.07475 1.18430 0.20484 0.43588 25 3PY -0.21326 0.24057 -0.29164 -0.08907 -0.06454 26 3PZ -0.25074 1.30172 -0.74304 0.15898 0.23473 27 4XX -0.00581 0.01556 -0.02128 0.00652 0.00174 28 4YY -0.00195 0.00435 0.00310 -0.00270 -0.00744 29 4ZZ 0.01177 -0.02230 0.00822 -0.00181 0.00672 30 4XY 0.00624 -0.01613 -0.00159 0.00120 -0.01036 31 4XZ -0.00581 0.00176 0.03135 0.00041 -0.00211 32 4YZ 0.00185 0.00179 -0.01164 0.00157 -0.00108 33 4 H 1S -0.02293 0.06791 0.08769 -0.00284 0.02645 34 2S 0.45986 0.17250 0.19512 0.12660 0.18602 35 5 C 1S -0.01995 0.04517 -0.06143 0.01581 0.01482 36 2S 0.01986 -0.05050 0.04015 -0.03189 -0.00784 37 2PX -0.10284 -0.02040 0.14398 -0.04148 -0.04372 38 2PY 0.03746 -0.06468 -0.03421 0.03044 -0.01093 39 2PZ -0.06443 0.19071 0.04304 0.01175 -0.02404 40 3S 0.47181 -1.31413 2.01156 -0.39135 -0.65608 41 3PX -0.44826 0.07475 1.18430 -0.20484 -0.43588 42 3PY 0.21326 -0.24057 -0.29164 0.08907 0.06454 43 3PZ -0.25074 1.30172 0.74304 0.15898 0.23473 44 4XX 0.00581 -0.01556 -0.02128 -0.00652 -0.00174 45 4YY 0.00195 -0.00435 0.00310 0.00270 0.00744 46 4ZZ -0.01177 0.02230 0.00822 0.00181 -0.00672 47 4XY -0.00624 0.01613 -0.00159 -0.00120 0.01036 48 4XZ -0.00581 0.00176 -0.03135 0.00041 -0.00211 49 4YZ 0.00185 0.00179 0.01164 0.00157 -0.00108 50 6 H 1S 0.02293 -0.06791 0.08769 0.00284 -0.02645 51 2S -0.45986 -0.17250 0.19512 -0.12660 -0.18602 52 7 C 1S -0.02259 0.05271 0.05188 -0.01301 -0.00626 53 2S 0.02684 -0.06034 -0.04468 -0.01095 -0.06160 54 2PX 0.05204 -0.02396 0.22904 -0.01016 0.01483 55 2PY -0.01661 0.16500 -0.06290 -0.05347 0.00467 56 2PZ -0.02347 0.03928 0.12539 0.02928 0.00237 57 3S 0.62006 -1.30282 -1.51951 0.39112 0.48296 58 3PX 0.12139 -0.28342 1.42306 -0.09601 -0.19161 59 3PY 0.00426 0.63327 -0.41276 -0.01002 0.00139 60 3PZ -0.09829 0.09440 0.87551 -0.10803 -0.31433 61 4XX -0.01529 0.01835 0.00956 -0.00543 -0.00785 62 4YY 0.00045 0.00791 -0.00035 0.01061 0.00651 63 4ZZ 0.01373 -0.01972 -0.00195 -0.00875 -0.00471 64 4XY 0.00452 -0.01095 0.00359 0.00041 0.00053 65 4XZ -0.00073 -0.01670 0.01763 -0.00294 -0.00668 66 4YZ 0.01027 0.00893 -0.00473 0.01042 -0.01102 67 8 H 1S 0.06994 -0.07948 -0.02801 -0.03990 -0.00380 68 2S 0.00756 0.10514 -0.41949 -0.12470 0.15021 69 9 C 1S 0.01091 -0.01793 0.01192 0.00335 -0.00384 70 2S -0.00005 0.02396 -0.00977 0.00580 0.01644 71 2PX -0.18134 -0.24950 0.03180 -0.02267 0.02769 72 2PY -0.12711 0.09750 -0.00802 0.07066 0.00510 73 2PZ -0.19883 0.14030 -0.07223 -0.04720 0.02481 74 3S -0.25253 0.27022 -0.49715 -0.19197 -0.07193 75 3PX -0.61584 -1.00776 -0.12924 -0.02507 0.17231 76 3PY -0.65321 0.41296 -0.11297 0.05749 0.02037 77 3PZ -0.71028 0.52215 -0.29479 -0.22130 0.12657 78 4XX 0.01054 -0.01302 -0.01021 0.01118 -0.00075 79 4YY 0.00762 0.00338 -0.00197 -0.01236 -0.00457 80 4ZZ -0.01257 0.00850 0.01261 -0.00219 0.00102 81 4XY -0.00330 0.01072 0.00383 -0.00301 0.00017 82 4XZ -0.00446 -0.00441 -0.00493 -0.00142 -0.00077 83 4YZ -0.00378 0.00258 0.02351 0.00267 -0.00149 84 10 H 1S 0.06265 -0.00501 -0.03235 0.04676 -0.00195 85 2S 1.30609 0.62457 0.18515 0.23508 -0.19380 86 11 H 1S -0.00576 0.01385 -0.04456 -0.02866 -0.01231 87 2S -0.47070 -0.15888 0.07152 0.25761 0.02312 88 12 C 1S -0.01091 0.01793 0.01192 -0.00335 0.00384 89 2S 0.00005 -0.02396 -0.00977 -0.00580 -0.01644 90 2PX 0.18134 0.24950 0.03180 0.02267 -0.02769 91 2PY 0.12711 -0.09750 -0.00802 -0.07066 -0.00510 92 2PZ -0.19883 0.14030 0.07223 -0.04720 0.02481 93 3S 0.25253 -0.27022 -0.49715 0.19197 0.07193 94 3PX 0.61584 1.00776 -0.12924 0.02507 -0.17231 95 3PY 0.65321 -0.41296 -0.11297 -0.05749 -0.02037 96 3PZ -0.71028 0.52215 0.29479 -0.22130 0.12657 97 4XX -0.01054 0.01302 -0.01021 -0.01118 0.00075 98 4YY -0.00762 -0.00338 -0.00197 0.01236 0.00457 99 4ZZ 0.01257 -0.00850 0.01261 0.00219 -0.00102 100 4XY 0.00330 -0.01072 0.00383 0.00301 -0.00017 101 4XZ -0.00446 -0.00441 0.00493 -0.00142 -0.00077 102 4YZ -0.00378 0.00258 -0.02351 0.00267 -0.00149 103 13 H 1S -0.06265 0.00501 -0.03235 -0.04676 0.00195 104 2S -1.30609 -0.62457 0.18515 -0.23508 0.19380 105 14 H 1S 0.00576 -0.01385 -0.04456 0.02866 0.01231 106 2S 0.47070 0.15888 0.07152 -0.25761 -0.02312 107 15 C 1S 0.00000 0.00000 -0.00292 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00489 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00926 0.00000 0.00000 110 2PY 0.00000 0.00000 -0.00339 0.00000 0.00000 111 2PZ -0.02138 0.00191 0.00000 -0.03264 -0.34541 112 3S 0.00000 0.00000 0.02550 0.00000 0.00000 113 3PX 0.00000 0.00000 0.02526 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.04985 0.00000 0.00000 115 3PZ 0.08076 0.01686 0.00000 -0.94164 0.13294 116 4XX 0.00000 0.00000 0.00101 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00108 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00498 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00178 0.00000 0.00000 120 4XZ -0.00467 0.00091 0.00000 -0.00451 0.00610 121 4YZ 0.00121 -0.00072 0.00000 -0.01232 -0.02169 122 16 C 1S -0.04396 -0.01573 -0.00553 0.01645 -0.10929 123 2S 0.08045 0.02064 0.02751 0.02448 0.10567 124 2PX 0.11184 0.08272 0.03870 -0.09520 -0.24880 125 2PY 0.05162 0.03568 0.00338 0.14074 0.11449 126 2PZ -0.00204 -0.01254 -0.01335 0.23687 -0.16477 127 3S 0.76700 0.31114 0.13420 -1.23586 2.60530 128 3PX 0.44611 0.23759 0.00798 -0.36229 -1.04337 129 3PY -0.10671 -0.13947 -0.05304 0.67958 1.08468 130 3PZ -0.16415 -0.05974 0.08673 1.77530 -1.84332 131 4XX 0.00130 -0.00168 -0.00284 -0.00712 0.00870 132 4YY -0.00363 -0.00040 0.00157 -0.00172 0.01135 133 4ZZ -0.00763 -0.00533 0.00593 0.02372 -0.02631 134 4XY 0.00694 0.00197 -0.00531 0.01626 0.01081 135 4XZ 0.00413 0.00114 -0.00177 0.00045 -0.00496 136 4YZ 0.00037 -0.00089 -0.00608 0.00492 -0.00248 137 17 C 1S 0.04396 0.01573 -0.00553 -0.01645 0.10929 138 2S -0.08045 -0.02064 0.02751 -0.02448 -0.10567 139 2PX -0.11184 -0.08272 0.03870 0.09520 0.24880 140 2PY -0.05162 -0.03568 0.00338 -0.14074 -0.11449 141 2PZ -0.00204 -0.01254 0.01335 0.23687 -0.16477 142 3S -0.76700 -0.31114 0.13420 1.23586 -2.60530 143 3PX -0.44611 -0.23759 0.00798 0.36229 1.04337 144 3PY 0.10671 0.13947 -0.05304 -0.67958 -1.08468 145 3PZ -0.16415 -0.05974 -0.08673 1.77530 -1.84332 146 4XX -0.00130 0.00168 -0.00284 0.00712 -0.00870 147 4YY 0.00363 0.00040 0.00157 0.00172 -0.01135 148 4ZZ 0.00763 0.00533 0.00593 -0.02372 0.02631 149 4XY -0.00694 -0.00197 -0.00531 -0.01626 -0.01081 150 4XZ 0.00413 0.00114 0.00177 0.00045 -0.00496 151 4YZ 0.00037 -0.00089 0.00608 0.00492 -0.00248 152 18 H 1S 0.00000 0.00000 0.00936 0.00000 0.00000 153 2S 0.00000 0.00000 0.00363 0.00000 0.00000 154 19 H 1S -0.03618 -0.02344 0.00051 -0.04911 -0.07989 155 2S -0.69415 -0.35901 -0.21819 -0.30121 1.11722 156 20 H 1S 0.03618 0.02344 0.00051 0.04911 0.07989 157 2S 0.69415 0.35901 -0.21819 0.30121 -1.11722 158 21 H 1S 0.00000 0.00000 0.00406 0.00000 0.00000 159 2S 0.00000 0.00000 0.02600 0.00000 0.00000 160 22 O 1S -0.00148 0.00156 0.00071 -0.02053 -0.03943 161 2S 0.01866 0.01699 -0.00102 0.05547 0.02451 162 2PX 0.03827 0.00243 0.01077 0.13826 0.12035 163 2PY -0.00886 -0.00541 -0.00416 -0.21015 -0.19609 164 2PZ 0.03112 -0.00189 -0.01645 -0.07454 0.00620 165 3S -0.05962 -0.10215 -0.02478 0.19588 0.93440 166 3PX 0.02752 -0.00809 0.00106 0.33745 0.26320 167 3PY 0.05484 0.04172 0.00464 -0.50970 -0.38655 168 3PZ 0.02177 0.00084 0.00414 -0.20637 0.29359 169 4XX -0.00263 0.00356 0.00178 0.00277 -0.02687 170 4YY 0.00186 0.00650 -0.00257 0.00338 -0.01617 171 4ZZ 0.00868 0.00745 0.00171 -0.00974 -0.00150 172 4XY 0.00537 0.00134 0.00107 0.00176 -0.01162 173 4XZ -0.00365 -0.00513 0.00050 0.01348 -0.00893 174 4YZ 0.00533 -0.00118 -0.00085 -0.02202 0.02848 175 23 O 1S 0.00148 -0.00156 0.00071 0.02053 0.03943 176 2S -0.01866 -0.01699 -0.00102 -0.05547 -0.02451 177 2PX -0.03827 -0.00243 0.01077 -0.13826 -0.12035 178 2PY 0.00886 0.00541 -0.00416 0.21015 0.19609 179 2PZ 0.03112 -0.00189 0.01645 -0.07454 0.00620 180 3S 0.05962 0.10215 -0.02478 -0.19588 -0.93440 181 3PX -0.02752 0.00809 0.00106 -0.33745 -0.26320 182 3PY -0.05484 -0.04172 0.00464 0.50970 0.38655 183 3PZ 0.02177 0.00084 -0.00414 -0.20637 0.29359 184 4XX 0.00263 -0.00356 0.00178 -0.00277 0.02687 185 4YY -0.00186 -0.00650 -0.00257 -0.00338 0.01617 186 4ZZ -0.00868 -0.00745 0.00171 0.00974 0.00150 187 4XY -0.00537 -0.00134 0.00107 -0.00176 0.01162 188 4XZ -0.00365 -0.00513 -0.00050 0.01348 -0.00893 189 4YZ 0.00533 -0.00118 0.00085 -0.02202 0.02848 66 67 68 69 70 V V V V V Eigenvalues -- 0.43553 0.47079 0.48268 0.48732 0.50575 1 1 C 1S 0.07625 -0.00677 0.04853 -0.01036 0.00189 2 2S -0.06357 0.11354 0.00605 -0.03893 0.02981 3 2PX -0.16753 -0.08937 0.11058 0.09126 -0.30091 4 2PY 0.08878 0.10271 -0.12973 -0.14270 0.01775 5 2PZ -0.12638 0.06460 -0.06707 -0.04985 -0.03007 6 3S -2.15788 0.01094 -2.35277 0.27873 0.19102 7 3PX -0.25974 0.15698 2.28340 -0.26702 0.48204 8 3PY 0.72261 -0.04378 -0.78423 0.34847 -0.10190 9 3PZ -1.79910 -0.04519 -1.08199 0.25035 0.14270 10 4XX -0.01307 0.00746 0.02340 -0.01635 0.01567 11 4YY 0.00392 0.01019 -0.01327 0.00328 -0.02658 12 4ZZ 0.00238 -0.00730 -0.00984 0.00007 0.00479 13 4XY 0.00925 -0.01511 0.01108 -0.01679 -0.00324 14 4XZ -0.01644 -0.01782 -0.01281 0.02505 -0.02605 15 4YZ -0.00539 -0.00749 0.00470 -0.01587 0.01494 16 2 H 1S 0.08706 -0.05097 -0.03838 0.01638 0.04425 17 2S -0.73446 -0.00398 -0.27724 0.04341 0.05329 18 3 C 1S -0.09086 0.00822 -0.03934 0.01127 0.00342 19 2S 0.02617 0.05808 0.01508 0.16073 0.30067 20 2PX 0.06273 0.12356 0.19487 -0.07026 0.17614 21 2PY -0.08714 0.17993 -0.01933 0.17618 -0.01673 22 2PZ 0.17880 -0.04522 -0.21599 0.25579 -0.10601 23 3S 3.40748 -0.14674 1.77263 -0.42017 -0.32191 24 3PX 1.28361 -0.14774 2.38734 0.03276 -0.18717 25 3PY -0.60493 -0.14812 -0.49530 -0.19980 0.03196 26 3PZ 2.40437 0.16094 -1.52111 -0.30117 0.17392 27 4XX 0.00674 0.02074 -0.01182 -0.00064 0.04693 28 4YY 0.00366 -0.00115 0.00032 -0.00929 -0.00717 29 4ZZ -0.01032 -0.00336 0.02149 0.05324 0.02525 30 4XY -0.00371 -0.00283 -0.00767 -0.00926 -0.02641 31 4XZ -0.01067 -0.01670 -0.00623 0.02107 -0.00615 32 4YZ 0.00265 0.00772 0.00231 -0.00505 0.00580 33 4 H 1S -0.04302 0.00053 -0.03505 0.10830 0.10307 34 2S 0.99326 0.08098 0.48800 0.02954 0.04171 35 5 C 1S 0.09086 0.00822 0.03934 0.01127 0.00342 36 2S -0.02617 0.05808 -0.01508 0.16073 0.30067 37 2PX -0.06273 0.12356 -0.19487 -0.07026 0.17614 38 2PY 0.08714 0.17993 0.01933 0.17618 -0.01673 39 2PZ 0.17880 0.04522 -0.21599 -0.25579 0.10601 40 3S -3.40748 -0.14674 -1.77263 -0.42017 -0.32191 41 3PX -1.28361 -0.14774 -2.38734 0.03276 -0.18717 42 3PY 0.60493 -0.14812 0.49530 -0.19980 0.03196 43 3PZ 2.40437 -0.16094 -1.52111 0.30117 -0.17392 44 4XX -0.00674 0.02074 0.01182 -0.00064 0.04693 45 4YY -0.00366 -0.00115 -0.00032 -0.00929 -0.00717 46 4ZZ 0.01032 -0.00336 -0.02149 0.05324 0.02525 47 4XY 0.00371 -0.00283 0.00767 -0.00926 -0.02641 48 4XZ -0.01067 0.01670 -0.00623 -0.02107 0.00615 49 4YZ 0.00265 -0.00772 0.00231 0.00505 -0.00580 50 6 H 1S 0.04302 0.00053 0.03505 0.10830 0.10307 51 2S -0.99326 0.08098 -0.48800 0.02954 0.04171 52 7 C 1S -0.07625 -0.00677 -0.04853 -0.01036 0.00189 53 2S 0.06357 0.11354 -0.00605 -0.03893 0.02981 54 2PX 0.16753 -0.08937 -0.11058 0.09126 -0.30091 55 2PY -0.08878 0.10271 0.12973 -0.14270 0.01775 56 2PZ -0.12638 -0.06460 -0.06707 0.04985 0.03007 57 3S 2.15788 0.01094 2.35277 0.27873 0.19102 58 3PX 0.25974 0.15698 -2.28340 -0.26702 0.48204 59 3PY -0.72261 -0.04378 0.78423 0.34847 -0.10190 60 3PZ -1.79910 0.04519 -1.08199 -0.25035 -0.14270 61 4XX 0.01307 0.00746 -0.02340 -0.01635 0.01567 62 4YY -0.00392 0.01019 0.01327 0.00328 -0.02658 63 4ZZ -0.00238 -0.00730 0.00984 0.00007 0.00479 64 4XY -0.00925 -0.01511 -0.01108 -0.01679 -0.00324 65 4XZ -0.01644 0.01782 -0.01281 -0.02505 0.02605 66 4YZ -0.00539 0.00749 0.00470 0.01587 -0.01494 67 8 H 1S -0.08706 -0.05097 0.03838 0.01638 0.04425 68 2S 0.73446 -0.00398 0.27724 0.04341 0.05329 69 9 C 1S 0.05513 0.00113 0.01133 -0.00269 -0.00002 70 2S 0.01997 0.05975 -0.00339 0.03138 0.02592 71 2PX 0.04929 0.07618 -0.06180 -0.08305 -0.07403 72 2PY -0.10087 0.13096 0.11111 0.09596 -0.10949 73 2PZ -0.03743 -0.13583 0.20411 0.18403 -0.18487 74 3S -1.77134 -0.12258 -0.10748 0.00979 -0.18518 75 3PX 1.29966 -0.12805 0.01343 0.13420 0.09854 76 3PY -1.19945 -0.12361 0.31830 -0.10221 0.06917 77 3PZ 0.28956 0.11900 1.16080 -0.16143 0.20104 78 4XX -0.00424 0.01173 0.01228 0.02127 -0.04462 79 4YY 0.01214 -0.02858 -0.02013 0.00499 0.00666 80 4ZZ -0.00251 0.02827 0.00833 -0.02651 0.03809 81 4XY -0.02779 -0.00253 -0.00737 -0.01479 0.02429 82 4XZ -0.00110 0.01623 0.00117 -0.00475 -0.00337 83 4YZ -0.00208 0.01470 -0.00866 0.00409 -0.02390 84 10 H 1S -0.06895 0.07661 0.05931 0.02490 -0.12948 85 2S -0.25752 0.03262 -0.21476 -0.05793 0.04956 86 11 H 1S -0.04495 -0.11388 -0.06259 -0.00745 0.11359 87 2S -0.28597 0.09335 0.03039 0.03077 -0.04427 88 12 C 1S -0.05513 0.00113 -0.01133 -0.00269 -0.00002 89 2S -0.01997 0.05975 0.00339 0.03138 0.02592 90 2PX -0.04929 0.07618 0.06180 -0.08305 -0.07403 91 2PY 0.10087 0.13096 -0.11111 0.09596 -0.10949 92 2PZ -0.03743 0.13583 0.20411 -0.18403 0.18487 93 3S 1.77134 -0.12258 0.10748 0.00979 -0.18518 94 3PX -1.29966 -0.12805 -0.01343 0.13420 0.09854 95 3PY 1.19945 -0.12361 -0.31830 -0.10221 0.06917 96 3PZ 0.28956 -0.11900 1.16080 0.16143 -0.20104 97 4XX 0.00424 0.01173 -0.01228 0.02127 -0.04462 98 4YY -0.01214 -0.02858 0.02013 0.00499 0.00666 99 4ZZ 0.00251 0.02827 -0.00833 -0.02651 0.03809 100 4XY 0.02779 -0.00253 0.00737 -0.01479 0.02429 101 4XZ -0.00110 -0.01623 0.00117 0.00475 0.00337 102 4YZ -0.00208 -0.01470 -0.00866 -0.00409 0.02390 103 13 H 1S 0.06895 0.07661 -0.05931 0.02490 -0.12948 104 2S 0.25752 0.03262 0.21476 -0.05793 0.04956 105 14 H 1S 0.04495 -0.11388 0.06259 -0.00745 0.11359 106 2S 0.28597 0.09335 -0.03039 0.03077 -0.04427 107 15 C 1S 0.00000 -0.00506 0.00000 -0.00297 -0.01420 108 2S 0.00000 0.28764 0.00000 0.24099 0.11636 109 2PX 0.00000 0.16352 0.00000 -0.04655 -0.07762 110 2PY 0.00000 -0.37673 0.00000 -0.46266 -0.23524 111 2PZ 0.07963 0.00000 0.21607 0.00000 0.00000 112 3S 0.00000 -0.77674 0.00000 -0.56239 -0.14404 113 3PX 0.00000 -0.35829 0.00000 0.13600 0.27206 114 3PY 0.00000 0.81105 0.00000 1.06149 0.34009 115 3PZ -0.00702 0.00000 -0.25594 0.00000 0.00000 116 4XX 0.00000 0.00171 0.00000 0.02059 0.01368 117 4YY 0.00000 0.02732 0.00000 -0.00527 -0.01893 118 4ZZ 0.00000 -0.04092 0.00000 -0.01631 -0.01111 119 4XY 0.00000 -0.00232 0.00000 -0.03195 -0.00197 120 4XZ -0.00290 0.00000 0.00305 0.00000 0.00000 121 4YZ 0.00517 0.00000 0.01082 0.00000 0.00000 122 16 C 1S 0.01375 0.00814 0.01266 -0.00984 -0.01874 123 2S -0.03211 0.19195 -0.08235 -0.04575 0.10566 124 2PX 0.00715 0.19958 0.03008 -0.18386 -0.25129 125 2PY -0.05428 -0.08916 -0.13659 -0.15309 0.04665 126 2PZ -0.01515 -0.31216 -0.03317 0.03247 0.15501 127 3S -0.22193 -0.04020 0.02825 0.00051 -0.07830 128 3PX -0.00625 -0.28641 -0.04615 0.14193 0.28009 129 3PY 0.07279 0.10080 0.13433 0.26868 -0.00643 130 3PZ 0.00516 0.39990 -0.15572 -0.11760 -0.13884 131 4XX 0.00005 -0.00999 0.00934 -0.00675 -0.01966 132 4YY -0.00093 -0.01307 -0.01044 -0.01254 0.01139 133 4ZZ -0.00051 0.06761 -0.00205 -0.00047 0.00393 134 4XY -0.00356 -0.03393 -0.00250 0.01447 0.01265 135 4XZ -0.00073 -0.00281 -0.00340 -0.01021 0.00185 136 4YZ 0.00125 -0.00023 0.00383 0.00751 -0.01783 137 17 C 1S -0.01375 0.00814 -0.01266 -0.00984 -0.01874 138 2S 0.03211 0.19195 0.08235 -0.04575 0.10566 139 2PX -0.00715 0.19958 -0.03008 -0.18386 -0.25129 140 2PY 0.05428 -0.08916 0.13659 -0.15309 0.04665 141 2PZ -0.01515 0.31216 -0.03317 -0.03247 -0.15501 142 3S 0.22193 -0.04020 -0.02825 0.00051 -0.07830 143 3PX 0.00625 -0.28641 0.04615 0.14193 0.28009 144 3PY -0.07279 0.10080 -0.13433 0.26868 -0.00643 145 3PZ 0.00516 -0.39990 -0.15572 0.11760 0.13884 146 4XX -0.00005 -0.00999 -0.00934 -0.00675 -0.01966 147 4YY 0.00093 -0.01307 0.01044 -0.01254 0.01139 148 4ZZ 0.00051 0.06761 0.00205 -0.00047 0.00393 149 4XY 0.00356 -0.03393 0.00250 0.01447 0.01265 150 4XZ -0.00073 0.00281 -0.00340 0.01021 -0.00185 151 4YZ 0.00125 0.00023 0.00383 -0.00751 0.01783 152 18 H 1S 0.00000 0.00255 0.00000 -0.19721 -0.08029 153 2S 0.00000 -0.02732 0.00000 -0.20373 -0.12796 154 19 H 1S 0.02028 0.12548 0.04237 -0.08163 -0.11494 155 2S 0.14674 -0.00101 0.22675 0.14821 -0.09041 156 20 H 1S -0.02028 0.12548 -0.04237 -0.08163 -0.11494 157 2S -0.14674 -0.00101 -0.22675 0.14821 -0.09041 158 21 H 1S 0.00000 -0.03609 0.00000 0.06185 0.02964 159 2S 0.00000 -0.02054 0.00000 0.03613 0.12330 160 22 O 1S 0.00431 -0.01240 0.00557 0.00025 0.00860 161 2S -0.03215 0.00220 -0.01296 -0.08488 -0.06228 162 2PX -0.00575 0.02802 -0.03815 -0.08025 -0.14356 163 2PY 0.06333 -0.10442 0.05498 -0.05979 -0.02807 164 2PZ 0.01035 -0.06613 0.01696 -0.04704 -0.10931 165 3S 0.00762 0.31749 -0.07911 0.41189 0.20996 166 3PX -0.02362 0.03023 -0.01577 -0.09140 -0.03180 167 3PY 0.03932 0.07204 0.01405 -0.03370 -0.02313 168 3PZ 0.00045 0.28064 -0.00121 0.14221 0.05507 169 4XX -0.00235 -0.03797 0.01305 -0.04761 -0.01194 170 4YY -0.00494 -0.03483 -0.00568 -0.01419 0.00662 171 4ZZ -0.01062 0.06146 -0.00715 0.01551 0.00580 172 4XY 0.00106 -0.00409 -0.00738 -0.01171 -0.03733 173 4XZ 0.00453 -0.01167 0.01163 -0.00594 0.00326 174 4YZ -0.00460 0.02823 -0.02220 0.02603 0.00353 175 23 O 1S -0.00431 -0.01240 -0.00557 0.00025 0.00860 176 2S 0.03215 0.00220 0.01296 -0.08488 -0.06228 177 2PX 0.00575 0.02802 0.03815 -0.08025 -0.14356 178 2PY -0.06333 -0.10442 -0.05498 -0.05979 -0.02807 179 2PZ 0.01035 0.06613 0.01696 0.04704 0.10931 180 3S -0.00762 0.31749 0.07911 0.41189 0.20996 181 3PX 0.02362 0.03023 0.01577 -0.09140 -0.03180 182 3PY -0.03932 0.07204 -0.01405 -0.03370 -0.02313 183 3PZ 0.00045 -0.28064 -0.00121 -0.14221 -0.05507 184 4XX 0.00235 -0.03797 -0.01305 -0.04761 -0.01194 185 4YY 0.00494 -0.03483 0.00568 -0.01419 0.00662 186 4ZZ 0.01062 0.06146 0.00715 0.01551 0.00580 187 4XY -0.00106 -0.00409 0.00738 -0.01171 -0.03733 188 4XZ 0.00453 0.01167 0.01163 0.00594 -0.00326 189 4YZ -0.00460 -0.02823 -0.02220 -0.02603 -0.00353 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53412 0.54683 0.57017 0.57365 1 1 C 1S -0.00182 0.00640 0.01238 -0.03623 0.00190 2 2S -0.08226 0.08027 -0.01307 0.00534 0.09627 3 2PX 0.09203 0.06558 0.01920 0.08057 -0.33014 4 2PY 0.14732 0.04253 0.06968 0.05094 -0.06595 5 2PZ -0.00089 0.05716 -0.00174 0.18358 -0.07623 6 3S -0.22412 -0.11427 -0.40072 -0.12225 0.98692 7 3PX -0.09899 -0.20517 0.23144 -0.34065 0.27285 8 3PY -0.20450 -0.20612 -0.15660 -0.10521 0.16708 9 3PZ -0.25373 -0.02853 -0.21130 -0.21966 0.74813 10 4XX -0.04561 0.02351 0.00108 -0.01564 0.03992 11 4YY -0.01061 0.00342 -0.00584 0.03067 -0.03512 12 4ZZ 0.03744 0.00015 0.00460 -0.05795 0.03435 13 4XY 0.03814 -0.01290 0.00016 0.04588 -0.04320 14 4XZ -0.00372 0.02367 -0.00348 0.01377 0.00829 15 4YZ 0.02721 -0.00442 0.01741 0.03782 -0.04098 16 2 H 1S 0.12427 -0.02805 0.01474 -0.33761 0.17957 17 2S -0.21066 0.08947 -0.04637 0.05255 0.22146 18 3 C 1S 0.00563 0.00199 -0.00159 0.01614 0.03646 19 2S -0.24076 0.11980 0.02484 -0.08102 0.12743 20 2PX -0.05646 -0.02629 0.08677 -0.04482 0.04123 21 2PY 0.24269 -0.12618 0.08495 0.17289 -0.16651 22 2PZ -0.09184 0.12632 -0.01577 0.25031 -0.29915 23 3S 0.30150 -0.10604 0.15475 0.03390 -0.75098 24 3PX 0.14545 0.02305 0.23874 -0.02266 -0.61147 25 3PY -0.16725 0.13441 -0.20817 -0.08698 0.26202 26 3PZ 0.12976 -0.17892 -0.16481 -0.26643 0.29116 27 4XX 0.01635 0.00042 0.00635 -0.00427 0.01065 28 4YY 0.00141 -0.00623 0.00007 -0.00764 -0.02763 29 4ZZ -0.04620 0.03421 0.00229 0.01845 0.06990 30 4XY -0.00868 0.01227 0.00541 0.01519 -0.02861 31 4XZ 0.03572 -0.00742 -0.00001 -0.03008 -0.00752 32 4YZ 0.00380 -0.00182 -0.00231 0.02933 0.00353 33 4 H 1S 0.12809 -0.05338 0.01335 -0.12749 0.16211 34 2S -0.09603 0.02619 0.10860 0.04063 -0.09915 35 5 C 1S 0.00563 0.00199 0.00159 0.01614 -0.03646 36 2S -0.24076 0.11980 -0.02484 -0.08102 -0.12743 37 2PX -0.05646 -0.02629 -0.08677 -0.04482 -0.04123 38 2PY 0.24269 -0.12618 -0.08495 0.17289 0.16651 39 2PZ 0.09184 -0.12632 -0.01577 -0.25031 -0.29915 40 3S 0.30150 -0.10604 -0.15475 0.03390 0.75098 41 3PX 0.14545 0.02305 -0.23874 -0.02266 0.61147 42 3PY -0.16725 0.13441 0.20817 -0.08698 -0.26202 43 3PZ -0.12976 0.17892 -0.16481 0.26643 0.29116 44 4XX 0.01635 0.00042 -0.00635 -0.00427 -0.01065 45 4YY 0.00141 -0.00623 -0.00007 -0.00764 0.02763 46 4ZZ -0.04620 0.03421 -0.00229 0.01845 -0.06990 47 4XY -0.00868 0.01227 -0.00541 0.01519 0.02861 48 4XZ -0.03572 0.00742 -0.00001 0.03008 -0.00752 49 4YZ -0.00380 0.00182 -0.00231 -0.02933 0.00353 50 6 H 1S 0.12809 -0.05338 -0.01335 -0.12749 -0.16211 51 2S -0.09603 0.02619 -0.10860 0.04063 0.09915 52 7 C 1S -0.00182 0.00640 -0.01238 -0.03623 -0.00190 53 2S -0.08226 0.08027 0.01307 0.00534 -0.09627 54 2PX 0.09203 0.06558 -0.01920 0.08057 0.33014 55 2PY 0.14732 0.04253 -0.06968 0.05094 0.06595 56 2PZ 0.00089 -0.05716 -0.00174 -0.18358 -0.07623 57 3S -0.22412 -0.11427 0.40072 -0.12225 -0.98692 58 3PX -0.09899 -0.20517 -0.23144 -0.34065 -0.27285 59 3PY -0.20450 -0.20612 0.15660 -0.10521 -0.16708 60 3PZ 0.25373 0.02853 -0.21130 0.21966 0.74813 61 4XX -0.04561 0.02351 -0.00108 -0.01564 -0.03992 62 4YY -0.01061 0.00342 0.00584 0.03067 0.03512 63 4ZZ 0.03744 0.00015 -0.00460 -0.05795 -0.03435 64 4XY 0.03814 -0.01290 -0.00016 0.04588 0.04320 65 4XZ 0.00372 -0.02367 -0.00348 -0.01377 0.00829 66 4YZ -0.02721 0.00442 0.01741 -0.03782 -0.04098 67 8 H 1S 0.12427 -0.02805 -0.01474 -0.33761 -0.17957 68 2S -0.21066 0.08947 0.04637 0.05255 -0.22146 69 9 C 1S 0.00372 -0.00175 0.00776 0.00967 0.00364 70 2S -0.16911 0.03723 -0.02041 -0.09815 -0.18360 71 2PX 0.31658 -0.21508 -0.03912 0.08066 0.24406 72 2PY -0.24013 -0.03457 0.04988 -0.27602 -0.23634 73 2PZ 0.06771 0.12052 0.04398 -0.26253 0.02336 74 3S 0.22610 -0.07089 -0.06339 0.35896 0.84408 75 3PX -0.34755 0.29489 0.08869 -0.02483 -0.63982 76 3PY 0.27773 0.08055 -0.11531 0.36322 0.57252 77 3PZ -0.08973 -0.17354 0.08181 0.35870 -0.36786 78 4XX 0.01982 -0.02360 0.00546 -0.01840 0.00924 79 4YY -0.00599 0.04765 -0.01009 -0.00007 -0.01471 80 4ZZ -0.03991 -0.01699 0.00314 0.02775 0.00235 81 4XY 0.02069 0.00023 -0.00984 -0.00232 -0.00234 82 4XZ 0.01698 -0.03136 -0.00036 -0.03902 -0.00754 83 4YZ -0.00553 -0.01682 -0.00019 0.01247 0.00697 84 10 H 1S 0.14609 -0.15778 0.01562 -0.11127 0.09412 85 2S -0.08345 0.04380 0.01413 -0.02269 0.12917 86 11 H 1S 0.01751 0.14802 -0.02511 -0.01415 -0.05042 87 2S -0.03838 -0.08099 0.01900 0.02940 0.08263 88 12 C 1S 0.00372 -0.00175 -0.00776 0.00967 -0.00364 89 2S -0.16911 0.03723 0.02041 -0.09815 0.18360 90 2PX 0.31658 -0.21508 0.03912 0.08066 -0.24406 91 2PY -0.24013 -0.03457 -0.04988 -0.27602 0.23634 92 2PZ -0.06771 -0.12052 0.04398 0.26253 0.02336 93 3S 0.22610 -0.07089 0.06339 0.35896 -0.84408 94 3PX -0.34755 0.29489 -0.08869 -0.02483 0.63982 95 3PY 0.27773 0.08055 0.11531 0.36322 -0.57252 96 3PZ 0.08973 0.17354 0.08181 -0.35870 -0.36786 97 4XX 0.01982 -0.02360 -0.00546 -0.01840 -0.00924 98 4YY -0.00599 0.04765 0.01009 -0.00007 0.01471 99 4ZZ -0.03991 -0.01699 -0.00314 0.02775 -0.00235 100 4XY 0.02069 0.00023 0.00984 -0.00232 0.00234 101 4XZ -0.01698 0.03136 -0.00036 0.03902 -0.00754 102 4YZ 0.00553 0.01682 -0.00019 -0.01247 0.00697 103 13 H 1S 0.14609 -0.15778 -0.01562 -0.11127 -0.09412 104 2S -0.08345 0.04380 -0.01413 -0.02269 -0.12917 105 14 H 1S 0.01751 0.14802 0.02511 -0.01415 0.05042 106 2S -0.03838 -0.08099 -0.01900 0.02940 -0.08263 107 15 C 1S -0.01475 -0.02377 0.00000 0.00489 0.00000 108 2S 0.12792 0.14536 0.00000 -0.04265 0.00000 109 2PX 0.11843 0.27320 0.00000 -0.17866 0.00000 110 2PY -0.25185 -0.23469 0.00000 -0.00940 0.00000 111 2PZ 0.00000 0.00000 -0.84186 0.00000 0.01949 112 3S -0.19864 -0.25650 0.00000 0.05987 0.00000 113 3PX -0.20348 -0.57014 0.00000 0.50295 0.00000 114 3PY 0.42814 0.21509 0.00000 -0.01942 0.00000 115 3PZ 0.00000 0.00000 1.45710 0.00000 -0.06853 116 4XX -0.00015 -0.02569 0.00000 0.00237 0.00000 117 4YY 0.00474 0.01347 0.00000 -0.00462 0.00000 118 4ZZ -0.03150 -0.02830 0.00000 0.01605 0.00000 119 4XY 0.00643 0.03326 0.00000 -0.01474 0.00000 120 4XZ 0.00000 0.00000 0.03729 0.00000 0.01229 121 4YZ 0.00000 0.00000 -0.07803 0.00000 -0.00730 122 16 C 1S -0.01558 -0.00736 0.05308 -0.00441 -0.01014 123 2S -0.06366 0.23105 -0.12341 -0.14748 -0.21244 124 2PX 0.00112 0.07388 0.09121 0.01537 0.24516 125 2PY 0.20979 0.38999 -0.16951 0.11878 0.05114 126 2PZ 0.15264 -0.00952 0.03919 -0.07923 -0.12199 127 3S -0.00906 -0.29956 -1.13767 0.44980 0.77796 128 3PX -0.11890 -0.05488 0.34820 -0.00792 -0.69112 129 3PY -0.16634 -0.49350 -0.11951 -0.18220 0.01584 130 3PZ -0.29011 -0.00625 0.91197 0.28410 -0.03874 131 4XX -0.00674 -0.00922 0.00146 -0.03424 -0.00810 132 4YY -0.00584 -0.01554 0.01097 0.02033 0.00933 133 4ZZ -0.01921 0.03911 -0.00176 -0.01232 -0.02744 134 4XY 0.01462 -0.00762 -0.02099 0.00392 -0.00570 135 4XZ 0.01257 0.03255 0.01288 -0.03677 0.00158 136 4YZ -0.01435 -0.04174 -0.01513 -0.02007 0.00518 137 17 C 1S -0.01558 -0.00736 -0.05308 -0.00441 0.01014 138 2S -0.06366 0.23105 0.12341 -0.14748 0.21244 139 2PX 0.00112 0.07388 -0.09121 0.01537 -0.24516 140 2PY 0.20979 0.38999 0.16951 0.11878 -0.05114 141 2PZ -0.15264 0.00952 0.03919 0.07923 -0.12199 142 3S -0.00906 -0.29956 1.13767 0.44980 -0.77796 143 3PX -0.11890 -0.05488 -0.34820 -0.00792 0.69112 144 3PY -0.16634 -0.49350 0.11951 -0.18220 -0.01584 145 3PZ 0.29011 0.00625 0.91197 -0.28410 -0.03874 146 4XX -0.00674 -0.00922 -0.00146 -0.03424 0.00810 147 4YY -0.00584 -0.01554 -0.01097 0.02033 -0.00933 148 4ZZ -0.01921 0.03911 0.00176 -0.01232 0.02744 149 4XY 0.01462 -0.00762 0.02099 0.00392 0.00570 150 4XZ -0.01257 -0.03255 0.01288 0.03677 0.00158 151 4YZ 0.01435 0.04174 -0.01513 0.02007 0.00518 152 18 H 1S -0.01047 0.13745 0.00000 -0.04854 0.00000 153 2S -0.06602 0.09243 0.00000 -0.11431 0.00000 154 19 H 1S 0.02023 0.11927 0.06596 -0.15084 -0.02221 155 2S 0.14238 -0.07723 -0.44095 -0.11694 0.13750 156 20 H 1S 0.02023 0.11927 -0.06596 -0.15084 0.02221 157 2S 0.14238 -0.07723 0.44095 -0.11694 -0.13750 158 21 H 1S -0.04513 -0.16935 0.00000 0.05855 0.00000 159 2S -0.04747 -0.08211 0.00000 0.22651 0.00000 160 22 O 1S 0.00684 0.00079 0.01248 0.00456 -0.00378 161 2S -0.07986 -0.16981 -0.09225 0.00834 0.00547 162 2PX -0.04353 0.03354 -0.05235 -0.04931 -0.06441 163 2PY -0.01609 0.07249 -0.00406 -0.00796 0.01591 164 2PZ -0.15966 -0.18276 -0.28460 0.08663 -0.04993 165 3S 0.26429 0.62530 0.39552 -0.15558 0.27081 166 3PX 0.04943 0.15987 -0.11003 -0.07116 0.05622 167 3PY 0.03674 -0.03176 0.30868 0.04032 -0.14012 168 3PZ 0.07331 0.20193 0.03555 -0.04248 0.05912 169 4XX -0.01599 -0.05298 -0.02126 0.01113 -0.00326 170 4YY -0.01484 -0.04574 0.02724 -0.00298 0.02929 171 4ZZ 0.01480 -0.00483 0.00370 -0.00237 -0.00242 172 4XY -0.02728 -0.04389 -0.04616 0.00008 -0.02625 173 4XZ 0.00166 0.00885 -0.01953 0.00624 -0.00079 174 4YZ 0.00094 -0.00521 0.06195 0.00507 -0.01648 175 23 O 1S 0.00684 0.00079 -0.01248 0.00456 0.00378 176 2S -0.07986 -0.16981 0.09225 0.00834 -0.00547 177 2PX -0.04353 0.03354 0.05235 -0.04931 0.06441 178 2PY -0.01609 0.07249 0.00406 -0.00796 -0.01591 179 2PZ 0.15966 0.18276 -0.28460 -0.08663 -0.04993 180 3S 0.26429 0.62530 -0.39552 -0.15558 -0.27081 181 3PX 0.04943 0.15987 0.11003 -0.07116 -0.05622 182 3PY 0.03674 -0.03176 -0.30868 0.04032 0.14012 183 3PZ -0.07331 -0.20193 0.03555 0.04248 0.05912 184 4XX -0.01599 -0.05298 0.02126 0.01113 0.00326 185 4YY -0.01484 -0.04574 -0.02724 -0.00298 -0.02929 186 4ZZ 0.01480 -0.00483 -0.00370 -0.00237 0.00242 187 4XY -0.02728 -0.04389 0.04616 0.00008 0.02625 188 4XZ -0.00166 -0.00885 -0.01953 -0.00624 -0.00079 189 4YZ -0.00094 0.00521 0.06195 -0.00507 -0.01648 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62646 0.64668 1 1 C 1S -0.00889 -0.00931 -0.02909 -0.02170 0.02629 2 2S -0.08545 0.05747 0.18623 -0.03482 -0.02397 3 2PX 0.07132 -0.07116 -0.13888 0.12570 0.36225 4 2PY -0.02811 0.31450 0.00976 0.32418 -0.16986 5 2PZ -0.08459 0.13226 0.06474 -0.14510 -0.05261 6 3S 0.15635 0.30070 -0.35855 0.46941 0.01188 7 3PX -0.24137 -0.53973 -0.00890 -0.40634 -0.12398 8 3PY 0.07463 -0.28576 -0.07162 -0.30993 0.15383 9 3PZ 0.26307 0.03667 -0.04288 0.97359 0.04408 10 4XX -0.01253 -0.00558 -0.03950 -0.02513 0.01697 11 4YY 0.00088 -0.00089 -0.00583 -0.01251 -0.01638 12 4ZZ -0.00427 0.01010 0.03164 0.02121 0.03421 13 4XY 0.01224 0.00581 0.05175 -0.02294 -0.04420 14 4XZ -0.00252 0.01000 0.01165 0.02275 -0.01009 15 4YZ 0.02282 0.02064 -0.02104 0.01567 -0.01089 16 2 H 1S -0.04956 -0.01777 0.06013 0.04093 0.15377 17 2S 0.08911 0.05269 -0.08307 0.42050 -0.05204 18 3 C 1S -0.00580 0.03423 0.03173 0.01267 -0.05546 19 2S -0.12960 -0.03416 0.25531 0.05688 0.18079 20 2PX -0.11103 0.03180 -0.37530 -0.06258 0.11232 21 2PY -0.27884 0.22367 -0.28205 0.07772 -0.04379 22 2PZ -0.05205 0.00481 0.17027 0.15613 0.20107 23 3S -0.08391 -0.46122 -0.36789 -0.53628 -0.25863 24 3PX -0.01261 -0.70406 0.43466 -0.23765 0.19062 25 3PY 0.24734 -0.02202 0.26722 0.01725 -0.05757 26 3PZ 0.07623 0.24468 -0.10797 -0.23220 -0.45520 27 4XX -0.01921 0.03025 0.06212 0.00617 -0.02546 28 4YY 0.00727 -0.01970 -0.00896 -0.02719 0.03744 29 4ZZ -0.02017 0.00670 0.04866 0.03031 -0.04946 30 4XY 0.02575 0.00225 -0.07267 0.02849 0.02729 31 4XZ 0.00022 -0.00216 -0.00732 0.02142 0.01833 32 4YZ -0.00812 -0.00554 -0.03206 -0.00823 -0.00423 33 4 H 1S -0.05409 0.07891 0.31625 0.09193 -0.17408 34 2S -0.01663 -0.21884 0.00294 -0.11508 0.10988 35 5 C 1S -0.00580 -0.03423 0.03173 0.01267 0.05546 36 2S -0.12960 0.03416 0.25531 0.05688 -0.18079 37 2PX -0.11103 -0.03180 -0.37530 -0.06258 -0.11232 38 2PY -0.27884 -0.22367 -0.28205 0.07772 0.04379 39 2PZ 0.05205 0.00481 -0.17027 -0.15613 0.20107 40 3S -0.08391 0.46122 -0.36789 -0.53628 0.25863 41 3PX -0.01261 0.70406 0.43466 -0.23765 -0.19062 42 3PY 0.24734 0.02202 0.26722 0.01725 0.05757 43 3PZ -0.07623 0.24468 0.10797 0.23220 -0.45520 44 4XX -0.01921 -0.03025 0.06212 0.00617 0.02546 45 4YY 0.00727 0.01970 -0.00896 -0.02719 -0.03744 46 4ZZ -0.02017 -0.00670 0.04866 0.03031 0.04946 47 4XY 0.02575 -0.00225 -0.07267 0.02849 -0.02729 48 4XZ -0.00022 -0.00216 0.00732 -0.02142 0.01833 49 4YZ 0.00812 -0.00554 0.03206 0.00823 -0.00423 50 6 H 1S -0.05409 -0.07891 0.31625 0.09193 0.17408 51 2S -0.01663 0.21884 0.00294 -0.11508 -0.10988 52 7 C 1S -0.00889 0.00931 -0.02909 -0.02170 -0.02629 53 2S -0.08545 -0.05747 0.18623 -0.03482 0.02397 54 2PX 0.07132 0.07116 -0.13888 0.12570 -0.36225 55 2PY -0.02811 -0.31450 0.00976 0.32418 0.16986 56 2PZ 0.08459 0.13226 -0.06474 0.14510 -0.05261 57 3S 0.15635 -0.30070 -0.35855 0.46941 -0.01188 58 3PX -0.24137 0.53973 -0.00890 -0.40634 0.12398 59 3PY 0.07463 0.28576 -0.07162 -0.30993 -0.15383 60 3PZ -0.26307 0.03667 0.04288 -0.97359 0.04408 61 4XX -0.01253 0.00558 -0.03950 -0.02513 -0.01697 62 4YY 0.00088 0.00089 -0.00583 -0.01251 0.01638 63 4ZZ -0.00427 -0.01010 0.03164 0.02121 -0.03421 64 4XY 0.01224 -0.00581 0.05175 -0.02294 0.04420 65 4XZ 0.00252 0.01000 -0.01165 -0.02275 -0.01009 66 4YZ -0.02282 0.02064 0.02104 -0.01567 -0.01089 67 8 H 1S -0.04956 0.01777 0.06013 0.04093 -0.15377 68 2S 0.08911 -0.05269 -0.08307 0.42050 0.05204 69 9 C 1S 0.00589 0.00318 0.01173 0.00304 -0.02000 70 2S -0.00915 -0.03730 -0.07003 0.06131 0.05902 71 2PX -0.03311 -0.05752 0.14591 -0.15842 0.13697 72 2PY -0.01165 0.09685 -0.13854 0.11849 -0.17768 73 2PZ -0.27876 0.02737 -0.09690 -0.27451 -0.27647 74 3S 0.24807 0.11882 0.03675 0.09643 -0.38033 75 3PX 0.09943 0.11620 -0.24100 0.47755 -0.39466 76 3PY 0.02108 -0.28200 0.27185 -0.31603 0.48855 77 3PZ 0.49912 -0.34376 0.07043 0.64317 0.55979 78 4XX -0.01854 0.00039 0.01550 -0.01609 0.01498 79 4YY -0.01865 -0.01555 -0.00731 -0.02497 -0.00748 80 4ZZ 0.05387 0.00795 -0.01426 0.06543 -0.03102 81 4XY -0.01940 -0.01847 0.00464 -0.02932 0.03332 82 4XZ 0.00125 -0.00669 0.01440 0.03398 0.00649 83 4YZ -0.01114 0.00927 -0.01495 -0.03493 -0.00994 84 10 H 1S -0.05018 -0.00913 0.15018 -0.03700 0.02389 85 2S -0.05609 0.08835 0.01942 -0.23086 -0.03212 86 11 H 1S -0.04358 -0.01062 0.09629 -0.10369 -0.02478 87 2S 0.00619 0.09281 0.08772 -0.14016 0.04387 88 12 C 1S 0.00589 -0.00318 0.01173 0.00304 0.02000 89 2S -0.00915 0.03730 -0.07003 0.06131 -0.05902 90 2PX -0.03311 0.05752 0.14591 -0.15842 -0.13697 91 2PY -0.01165 -0.09685 -0.13854 0.11849 0.17768 92 2PZ 0.27876 0.02737 0.09690 0.27451 -0.27647 93 3S 0.24807 -0.11882 0.03675 0.09643 0.38033 94 3PX 0.09943 -0.11620 -0.24100 0.47755 0.39466 95 3PY 0.02108 0.28200 0.27185 -0.31603 -0.48855 96 3PZ -0.49912 -0.34376 -0.07043 -0.64317 0.55979 97 4XX -0.01854 -0.00039 0.01550 -0.01609 -0.01498 98 4YY -0.01865 0.01555 -0.00731 -0.02497 0.00748 99 4ZZ 0.05387 -0.00795 -0.01426 0.06543 0.03102 100 4XY -0.01940 0.01847 0.00464 -0.02932 -0.03332 101 4XZ -0.00125 -0.00669 -0.01440 -0.03398 0.00649 102 4YZ 0.01114 0.00927 0.01495 0.03493 -0.00994 103 13 H 1S -0.05018 0.00913 0.15018 -0.03700 -0.02389 104 2S -0.05609 -0.08835 0.01942 -0.23086 0.03212 105 14 H 1S -0.04358 0.01062 0.09629 -0.10369 0.02478 106 2S 0.00619 -0.09281 0.08772 -0.14016 -0.04387 107 15 C 1S -0.01339 0.00000 0.00393 0.00911 0.00000 108 2S 0.13394 0.00000 -0.01473 -0.00597 0.00000 109 2PX 0.28002 0.00000 -0.03439 -0.08443 0.00000 110 2PY -0.31984 0.00000 0.04692 0.11444 0.00000 111 2PZ 0.00000 0.28188 0.00000 0.00000 0.00416 112 3S -0.20432 0.00000 -0.07412 -0.04498 0.00000 113 3PX -0.95330 0.00000 0.09742 0.31115 0.00000 114 3PY 1.23056 0.00000 -0.08572 -0.44233 0.00000 115 3PZ 0.00000 -0.46373 0.00000 0.00000 -0.04118 116 4XX -0.03339 0.00000 0.00041 0.05076 0.00000 117 4YY 0.02722 0.00000 0.00286 -0.01226 0.00000 118 4ZZ -0.03111 0.00000 -0.00299 -0.02448 0.00000 119 4XY -0.03157 0.00000 0.00662 0.01387 0.00000 120 4XZ 0.00000 0.02016 0.00000 0.00000 -0.00019 121 4YZ 0.00000 0.00162 0.00000 0.00000 -0.00911 122 16 C 1S -0.01709 -0.01935 0.01706 0.00679 -0.02230 123 2S -0.28986 -0.05943 0.03839 0.11545 -0.01577 124 2PX 0.13871 0.13216 0.03314 -0.06765 0.14269 125 2PY -0.15244 -0.40980 -0.01957 -0.05578 -0.07507 126 2PZ 0.17131 -0.32160 -0.18692 0.12285 -0.33187 127 3S 0.15947 0.37729 0.12923 -0.36425 -0.14439 128 3PX -0.25004 -0.11209 0.04087 -0.04631 -0.13351 129 3PY 0.44171 1.05131 0.00360 -0.00406 0.25010 130 3PZ -0.46864 0.06443 0.39699 -0.31332 0.76164 131 4XX 0.02176 0.02939 0.00097 0.03992 0.00358 132 4YY -0.01774 0.03014 0.01017 -0.01020 0.04523 133 4ZZ -0.04853 -0.05339 0.02620 -0.00997 -0.06453 134 4XY 0.02814 -0.00445 -0.00235 -0.01020 0.00388 135 4XZ -0.02360 -0.01274 0.00915 0.05939 -0.00983 136 4YZ 0.03356 -0.00079 0.00223 -0.00513 -0.00138 137 17 C 1S -0.01709 0.01935 0.01706 0.00679 0.02230 138 2S -0.28986 0.05943 0.03839 0.11545 0.01577 139 2PX 0.13871 -0.13216 0.03314 -0.06765 -0.14269 140 2PY -0.15244 0.40980 -0.01957 -0.05578 0.07507 141 2PZ -0.17131 -0.32160 0.18692 -0.12285 -0.33187 142 3S 0.15947 -0.37729 0.12923 -0.36425 0.14439 143 3PX -0.25004 0.11209 0.04087 -0.04631 0.13351 144 3PY 0.44171 -1.05131 0.00360 -0.00406 -0.25010 145 3PZ 0.46864 0.06443 -0.39699 0.31332 0.76164 146 4XX 0.02176 -0.02939 0.00097 0.03992 -0.00358 147 4YY -0.01774 -0.03014 0.01017 -0.01020 -0.04523 148 4ZZ -0.04853 0.05339 0.02620 -0.00997 0.06453 149 4XY 0.02814 0.00445 -0.00235 -0.01020 -0.00388 150 4XZ 0.02360 -0.01274 -0.00915 -0.05939 -0.00983 151 4YZ -0.03356 -0.00079 -0.00223 0.00513 -0.00138 152 18 H 1S -0.20364 0.00000 0.03739 0.10432 0.00000 153 2S -0.10926 0.00000 -0.00861 0.05216 0.00000 154 19 H 1S -0.07970 -0.11279 0.04664 0.29998 -0.19577 155 2S 0.34561 0.08444 -0.19247 0.04775 -0.13940 156 20 H 1S -0.07970 0.11279 0.04664 0.29998 0.19577 157 2S 0.34561 -0.08444 -0.19247 0.04775 0.13940 158 21 H 1S -0.23729 0.00000 0.02153 0.21994 0.00000 159 2S -0.56488 0.00000 0.08094 0.10708 0.00000 160 22 O 1S 0.00071 -0.00089 -0.00392 -0.00280 -0.00559 161 2S -0.14477 0.07523 0.02414 0.12868 0.01188 162 2PX 0.11933 -0.08362 0.00204 -0.03880 0.05792 163 2PY -0.02941 0.06674 -0.01764 -0.02359 0.08604 164 2PZ -0.05427 -0.03365 0.03973 -0.12462 -0.05800 165 3S 0.41882 0.12164 -0.05884 -0.22990 0.23277 166 3PX -0.04594 0.16704 -0.01203 0.04076 0.02851 167 3PY 0.02811 -0.06896 0.02948 0.00906 -0.13489 168 3PZ 0.09419 0.04908 0.06803 -0.04133 0.00767 169 4XX -0.05728 0.04089 0.00432 0.04202 -0.00242 170 4YY -0.04439 0.04130 -0.00667 0.04047 0.03513 171 4ZZ -0.01085 0.01301 0.00891 0.03628 -0.01874 172 4XY 0.02219 -0.05865 0.01145 -0.00163 -0.02439 173 4XZ -0.01666 0.02153 -0.00410 0.00720 0.00299 174 4YZ 0.02355 -0.03591 0.00070 -0.02320 -0.00375 175 23 O 1S 0.00071 0.00089 -0.00392 -0.00280 0.00559 176 2S -0.14477 -0.07523 0.02414 0.12868 -0.01188 177 2PX 0.11933 0.08362 0.00204 -0.03880 -0.05792 178 2PY -0.02941 -0.06674 -0.01764 -0.02359 -0.08604 179 2PZ 0.05427 -0.03365 -0.03973 0.12462 -0.05800 180 3S 0.41882 -0.12164 -0.05884 -0.22990 -0.23277 181 3PX -0.04594 -0.16704 -0.01203 0.04076 -0.02851 182 3PY 0.02811 0.06896 0.02948 0.00906 0.13489 183 3PZ -0.09419 0.04908 -0.06803 0.04133 0.00767 184 4XX -0.05728 -0.04089 0.00432 0.04202 0.00242 185 4YY -0.04439 -0.04130 -0.00667 0.04047 -0.03513 186 4ZZ -0.01085 -0.01301 0.00891 0.03628 0.01874 187 4XY 0.02219 0.05865 0.01145 -0.00163 0.02439 188 4XZ 0.01666 0.02153 0.00410 -0.00720 0.00299 189 4YZ -0.02355 -0.03591 -0.00070 0.02320 -0.00375 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68029 0.69175 0.72548 0.73815 1 1 C 1S 0.01397 0.00843 0.01429 -0.00264 0.00059 2 2S -0.21850 -0.01751 -0.19787 0.20496 0.02600 3 2PX 0.06294 -0.03473 -0.04328 0.05534 -0.20356 4 2PY 0.26830 -0.02131 -0.00009 -0.60137 -0.31952 5 2PZ -0.18284 0.00747 -0.29990 -0.00465 -0.13163 6 3S 0.74019 0.24379 0.42979 -0.65669 0.46642 7 3PX 0.24664 0.38562 -0.09319 -0.44618 -0.10120 8 3PY -0.39136 0.13879 -0.38507 1.28397 0.57621 9 3PZ 0.61119 0.01721 0.67380 0.02739 0.44624 10 4XX -0.01442 0.00481 -0.01710 -0.00588 0.01531 11 4YY -0.00162 -0.01036 -0.01113 -0.01101 0.01416 12 4ZZ 0.01558 0.00524 0.03444 0.03788 -0.00751 13 4XY -0.03870 -0.02207 0.00297 0.00526 -0.01397 14 4XZ 0.01261 -0.02804 0.00586 -0.01374 0.01523 15 4YZ 0.00391 0.02113 0.01553 -0.00186 -0.02190 16 2 H 1S 0.00796 0.11809 0.09500 0.08247 -0.11909 17 2S 0.08410 -0.02832 0.18082 -0.03278 0.15556 18 3 C 1S -0.02705 0.01105 0.00308 -0.00262 -0.01280 19 2S 0.03191 0.07471 -0.11107 -0.06393 0.01146 20 2PX 0.17570 0.32688 0.09957 0.03110 0.05318 21 2PY 0.20959 0.42527 0.03924 0.10117 0.28307 22 2PZ 0.11668 -0.02752 -0.03272 -0.01842 0.22131 23 3S -0.27771 -0.34002 -0.06812 -0.21061 -0.31251 24 3PX -0.24943 -0.65717 -0.30888 -0.15569 -0.61338 25 3PY -0.34099 -0.67918 0.04620 -0.30907 -0.49912 26 3PZ -0.37537 -0.37671 -0.06231 0.11395 -0.00555 27 4XX -0.01605 0.01298 -0.00241 -0.00507 -0.00716 28 4YY 0.00579 -0.00644 0.00540 0.00330 0.00988 29 4ZZ -0.02391 -0.00064 -0.01210 -0.01485 -0.02902 30 4XY 0.04811 0.00092 0.02597 0.00398 0.00669 31 4XZ -0.00862 0.00424 0.05505 0.02040 -0.01717 32 4YZ -0.00470 -0.00628 0.00836 0.00299 0.00715 33 4 H 1S -0.12496 0.04825 0.07855 -0.01082 -0.11889 34 2S 0.07854 -0.20187 -0.22958 -0.01106 -0.02320 35 5 C 1S 0.02705 -0.01105 0.00308 -0.00262 0.01280 36 2S -0.03191 -0.07471 -0.11107 -0.06393 -0.01146 37 2PX -0.17570 -0.32688 0.09957 0.03110 -0.05318 38 2PY -0.20959 -0.42527 0.03924 0.10117 -0.28307 39 2PZ 0.11668 -0.02752 0.03272 0.01842 0.22131 40 3S 0.27771 0.34002 -0.06812 -0.21061 0.31251 41 3PX 0.24943 0.65717 -0.30888 -0.15569 0.61338 42 3PY 0.34099 0.67918 0.04620 -0.30907 0.49912 43 3PZ -0.37537 -0.37671 0.06231 -0.11395 -0.00555 44 4XX 0.01605 -0.01298 -0.00241 -0.00507 0.00716 45 4YY -0.00579 0.00644 0.00540 0.00330 -0.00988 46 4ZZ 0.02391 0.00064 -0.01210 -0.01485 0.02902 47 4XY -0.04811 -0.00092 0.02597 0.00398 -0.00669 48 4XZ -0.00862 0.00424 -0.05505 -0.02040 -0.01717 49 4YZ -0.00470 -0.00628 -0.00836 -0.00299 0.00715 50 6 H 1S 0.12496 -0.04825 0.07855 -0.01082 0.11889 51 2S -0.07854 0.20187 -0.22958 -0.01106 0.02320 52 7 C 1S -0.01397 -0.00843 0.01429 -0.00264 -0.00059 53 2S 0.21850 0.01751 -0.19787 0.20496 -0.02600 54 2PX -0.06294 0.03473 -0.04328 0.05534 0.20356 55 2PY -0.26830 0.02131 -0.00009 -0.60137 0.31952 56 2PZ -0.18284 0.00747 0.29990 0.00465 -0.13163 57 3S -0.74019 -0.24379 0.42979 -0.65669 -0.46642 58 3PX -0.24664 -0.38562 -0.09319 -0.44618 0.10120 59 3PY 0.39136 -0.13879 -0.38507 1.28397 -0.57621 60 3PZ 0.61119 0.01721 -0.67380 -0.02739 0.44624 61 4XX 0.01442 -0.00481 -0.01710 -0.00588 -0.01531 62 4YY 0.00162 0.01036 -0.01113 -0.01101 -0.01416 63 4ZZ -0.01558 -0.00524 0.03444 0.03788 0.00751 64 4XY 0.03870 0.02207 0.00297 0.00526 0.01397 65 4XZ 0.01261 -0.02804 -0.00586 0.01374 0.01523 66 4YZ 0.00391 0.02113 -0.01553 0.00186 -0.02190 67 8 H 1S -0.00796 -0.11809 0.09500 0.08247 0.11909 68 2S -0.08410 0.02832 0.18082 -0.03278 -0.15556 69 9 C 1S 0.03344 -0.01268 0.00232 0.02057 0.00225 70 2S -0.36321 0.14242 -0.06151 -0.07659 -0.02995 71 2PX 0.18928 -0.00880 -0.21919 0.14518 0.11634 72 2PY -0.18184 0.05324 -0.11957 -0.02754 -0.17417 73 2PZ 0.43155 -0.38020 0.03951 -0.27248 0.05973 74 3S 1.35465 -0.49356 -0.19877 0.88289 0.04541 75 3PX -0.70739 0.22580 0.55605 -0.47790 -0.48935 76 3PY 0.73041 -0.17904 0.18226 0.18452 0.57218 77 3PZ -1.10599 1.17786 -0.02596 0.60370 -0.56084 78 4XX -0.01897 0.01539 -0.02914 -0.00281 0.01239 79 4YY -0.00854 0.02160 0.02303 0.02160 -0.01865 80 4ZZ 0.03530 -0.03474 -0.01661 0.01566 0.00760 81 4XY -0.00446 -0.02043 0.01863 -0.04490 0.02132 82 4XZ -0.00854 -0.00059 -0.01216 -0.02206 0.00454 83 4YZ 0.00597 -0.00587 -0.08186 0.00065 0.00117 84 10 H 1S 0.08927 -0.09928 -0.11469 0.01211 0.17249 85 2S 0.27921 -0.27597 -0.11282 0.12623 0.24089 86 11 H 1S 0.16703 -0.09445 0.26507 0.14316 -0.00007 87 2S 0.29324 -0.23791 -0.07185 -0.08447 0.29279 88 12 C 1S -0.03344 0.01268 0.00232 0.02057 -0.00225 89 2S 0.36321 -0.14242 -0.06151 -0.07659 0.02995 90 2PX -0.18928 0.00880 -0.21919 0.14518 -0.11634 91 2PY 0.18184 -0.05324 -0.11957 -0.02754 0.17417 92 2PZ 0.43155 -0.38020 -0.03951 0.27248 0.05973 93 3S -1.35465 0.49356 -0.19877 0.88289 -0.04541 94 3PX 0.70739 -0.22580 0.55605 -0.47790 0.48935 95 3PY -0.73041 0.17904 0.18226 0.18452 -0.57218 96 3PZ -1.10599 1.17786 0.02596 -0.60370 -0.56084 97 4XX 0.01897 -0.01539 -0.02914 -0.00281 -0.01239 98 4YY 0.00854 -0.02160 0.02303 0.02160 0.01865 99 4ZZ -0.03530 0.03474 -0.01661 0.01566 -0.00760 100 4XY 0.00446 0.02043 0.01863 -0.04490 -0.02132 101 4XZ -0.00854 -0.00059 0.01216 0.02206 0.00454 102 4YZ 0.00597 -0.00587 0.08186 -0.00065 0.00117 103 13 H 1S -0.08927 0.09928 -0.11469 0.01211 -0.17249 104 2S -0.27921 0.27597 -0.11282 0.12623 -0.24089 105 14 H 1S -0.16703 0.09445 0.26507 0.14316 0.00007 106 2S -0.29324 0.23791 -0.07185 -0.08447 -0.29279 107 15 C 1S 0.00000 0.00000 0.00620 0.02055 0.00000 108 2S 0.00000 0.00000 -0.09199 0.00956 0.00000 109 2PX 0.00000 0.00000 -0.15476 -0.04703 0.00000 110 2PY 0.00000 0.00000 -0.01945 -0.03796 0.00000 111 2PZ 0.01452 0.05917 0.00000 0.00000 0.04082 112 3S 0.00000 0.00000 0.06183 -0.10433 0.00000 113 3PX 0.00000 0.00000 0.41155 0.24309 0.00000 114 3PY 0.00000 0.00000 0.30919 -0.03048 0.00000 115 3PZ -0.01155 -0.09521 0.00000 0.00000 -0.17819 116 4XX 0.00000 0.00000 0.01101 0.04667 0.00000 117 4YY 0.00000 0.00000 0.00408 -0.01175 0.00000 118 4ZZ 0.00000 0.00000 -0.02023 -0.00826 0.00000 119 4XY 0.00000 0.00000 -0.05217 -0.01095 0.00000 120 4XZ -0.00624 0.00343 0.00000 0.00000 0.00595 121 4YZ 0.00648 0.01351 0.00000 0.00000 -0.00507 122 16 C 1S 0.00302 0.01237 0.01252 0.01722 -0.00356 123 2S 0.14489 -0.01088 -0.24299 0.17821 -0.30951 124 2PX -0.00414 0.02754 0.30357 0.10748 -0.10833 125 2PY 0.25110 0.24594 -0.00241 0.08650 -0.33627 126 2PZ -0.09192 0.03577 -0.19386 0.05970 0.35317 127 3S -0.82832 -0.15702 0.58347 -0.73307 1.81394 128 3PX 0.46849 0.05561 -0.52448 0.00377 -0.36089 129 3PY -0.69240 -0.66927 0.20380 -0.10512 0.96932 130 3PZ 0.46508 -0.11355 0.42050 -0.34460 -1.05990 131 4XX 0.00199 0.00773 -0.03119 0.02417 -0.01514 132 4YY 0.01584 -0.02124 0.02834 -0.00625 -0.02784 133 4ZZ -0.01911 0.00450 -0.00312 0.01199 0.05514 134 4XY 0.01720 0.01093 -0.01009 0.00442 -0.00248 135 4XZ -0.00196 0.00793 0.01285 0.01988 -0.00171 136 4YZ -0.00552 -0.00004 0.01234 -0.04184 0.01504 137 17 C 1S -0.00302 -0.01237 0.01252 0.01722 0.00356 138 2S -0.14489 0.01088 -0.24299 0.17821 0.30951 139 2PX 0.00414 -0.02754 0.30357 0.10748 0.10833 140 2PY -0.25110 -0.24594 -0.00241 0.08650 0.33627 141 2PZ -0.09192 0.03577 0.19386 -0.05970 0.35317 142 3S 0.82832 0.15702 0.58347 -0.73307 -1.81394 143 3PX -0.46849 -0.05561 -0.52448 0.00377 0.36089 144 3PY 0.69240 0.66927 0.20380 -0.10512 -0.96932 145 3PZ 0.46508 -0.11355 -0.42050 0.34460 -1.05990 146 4XX -0.00199 -0.00773 -0.03119 0.02417 0.01514 147 4YY -0.01584 0.02124 0.02834 -0.00625 0.02784 148 4ZZ 0.01911 -0.00450 -0.00312 0.01199 -0.05514 149 4XY -0.01720 -0.01093 -0.01009 0.00442 0.00248 150 4XZ -0.00196 0.00793 -0.01285 -0.01988 -0.00171 151 4YZ -0.00552 -0.00004 -0.01234 0.04184 0.01504 152 18 H 1S 0.00000 0.00000 -0.20248 0.11903 0.00000 153 2S 0.00000 0.00000 -0.17277 -0.04209 0.00000 154 19 H 1S -0.03771 0.14254 0.09278 0.15547 0.00482 155 2S -0.30788 -0.04347 -0.05795 0.10458 0.30457 156 20 H 1S 0.03771 -0.14254 0.09278 0.15547 -0.00482 157 2S 0.30788 0.04347 -0.05795 0.10458 -0.30457 158 21 H 1S 0.00000 0.00000 0.13381 0.27281 0.00000 159 2S 0.00000 0.00000 0.03673 -0.00085 0.00000 160 22 O 1S 0.00306 0.00531 0.00254 -0.01048 -0.00590 161 2S 0.08956 0.08657 0.03198 0.03924 -0.05298 162 2PX -0.01280 -0.13670 -0.09681 0.01335 0.01193 163 2PY -0.07767 -0.11957 -0.13645 0.13301 0.06776 164 2PZ 0.03025 0.05688 0.09911 -0.07875 -0.01600 165 3S -0.51415 -0.46016 -0.39365 0.21354 0.50762 166 3PX -0.06459 0.00462 -0.05057 0.05644 0.12984 167 3PY 0.13522 0.12466 0.21864 -0.22018 -0.19593 168 3PZ -0.08218 -0.06038 -0.05726 0.05993 0.10739 169 4XX 0.01864 0.02237 0.01078 -0.00363 -0.02302 170 4YY 0.01616 0.00967 -0.03321 0.01997 -0.01824 171 4ZZ 0.02508 0.03831 0.02550 0.01241 0.00102 172 4XY 0.01857 0.00568 0.04170 0.00042 -0.02492 173 4XZ -0.02211 -0.01686 -0.00349 0.02438 0.04000 174 4YZ 0.00929 0.00121 0.00981 -0.00299 -0.02224 175 23 O 1S -0.00306 -0.00531 0.00254 -0.01048 0.00590 176 2S -0.08956 -0.08657 0.03198 0.03924 0.05298 177 2PX 0.01280 0.13670 -0.09681 0.01335 -0.01193 178 2PY 0.07767 0.11957 -0.13645 0.13301 -0.06776 179 2PZ 0.03025 0.05688 -0.09911 0.07875 -0.01600 180 3S 0.51415 0.46016 -0.39365 0.21354 -0.50762 181 3PX 0.06459 -0.00462 -0.05057 0.05644 -0.12984 182 3PY -0.13522 -0.12466 0.21864 -0.22018 0.19593 183 3PZ -0.08218 -0.06038 0.05726 -0.05993 0.10739 184 4XX -0.01864 -0.02237 0.01078 -0.00363 0.02302 185 4YY -0.01616 -0.00967 -0.03321 0.01997 0.01824 186 4ZZ -0.02508 -0.03831 0.02550 0.01241 -0.00102 187 4XY -0.01857 -0.00568 0.04170 0.00042 0.02492 188 4XZ -0.02211 -0.01686 0.00349 -0.02438 0.04000 189 4YZ 0.00929 0.00121 -0.00981 0.00299 -0.02224 86 87 88 89 90 V V V V V Eigenvalues -- 0.74705 0.76306 0.80486 0.81300 0.82476 1 1 C 1S -0.01329 -0.00258 -0.01210 0.01071 0.00456 2 2S -0.02098 -0.13460 0.15464 -0.27146 0.12694 3 2PX -0.04981 -0.55744 -0.16221 0.18855 -0.06293 4 2PY -0.05441 -0.03448 -0.34003 0.02902 -0.08326 5 2PZ -0.28875 -0.10318 0.08672 -0.12306 0.03064 6 3S 0.25822 -0.13545 -0.58154 0.73568 -0.49499 7 3PX -0.15966 1.25984 -0.06887 -0.78527 0.23296 8 3PY 0.13990 -0.12678 1.21188 -0.01511 0.14569 9 3PZ 1.04294 -0.00826 -0.02342 0.13550 -0.11031 10 4XX -0.01936 -0.03470 -0.01519 0.00202 -0.00397 11 4YY -0.01101 0.03176 -0.02418 0.00883 -0.00131 12 4ZZ 0.03201 -0.02710 0.03337 -0.01841 0.01718 13 4XY 0.00288 0.00952 0.01783 0.00124 -0.00678 14 4XZ 0.00547 0.04401 -0.00464 -0.01692 0.00798 15 4YZ -0.00144 -0.00036 0.01275 0.00434 -0.00289 16 2 H 1S 0.03205 -0.13872 0.02176 -0.04546 0.05994 17 2S 0.43273 0.05429 -0.10156 -0.00549 -0.03198 18 3 C 1S 0.01219 0.02004 0.02024 -0.01430 -0.00356 19 2S -0.02217 -0.21880 -0.05081 0.07750 0.04118 20 2PX 0.05044 -0.20227 0.02542 -0.05886 -0.06332 21 2PY 0.22106 0.07131 0.06548 -0.17873 0.09735 22 2PZ 0.11352 0.16102 0.17429 -0.23602 -0.00302 23 3S -0.27267 0.95259 -0.57518 -0.97444 0.19794 24 3PX -0.39491 0.45460 -0.66248 -0.05522 0.20546 25 3PY -0.16987 -0.23206 -0.28367 0.25703 -0.19317 26 3PZ -0.25336 -0.45461 -0.64314 0.65024 -0.08933 27 4XX 0.00166 0.02142 0.02642 -0.02660 0.00917 28 4YY -0.02250 -0.02452 -0.00098 0.04546 -0.00857 29 4ZZ 0.01613 0.00381 -0.02835 -0.01701 0.00640 30 4XY -0.00211 0.00215 -0.01638 0.00747 0.01046 31 4XZ 0.05020 -0.05551 0.00008 0.02727 -0.02502 32 4YZ -0.00063 0.02102 0.00258 -0.02252 0.01103 33 4 H 1S 0.15954 0.03634 0.01135 -0.02814 -0.08477 34 2S -0.32052 0.11137 -0.43463 0.20960 0.17898 35 5 C 1S 0.01219 0.02004 -0.02024 -0.01430 -0.00356 36 2S -0.02217 -0.21880 0.05081 0.07750 0.04118 37 2PX 0.05044 -0.20227 -0.02542 -0.05886 -0.06332 38 2PY 0.22106 0.07131 -0.06548 -0.17873 0.09735 39 2PZ -0.11352 -0.16102 0.17429 0.23602 0.00302 40 3S -0.27267 0.95259 0.57518 -0.97444 0.19794 41 3PX -0.39491 0.45460 0.66248 -0.05522 0.20546 42 3PY -0.16987 -0.23206 0.28367 0.25703 -0.19317 43 3PZ 0.25336 0.45461 -0.64314 -0.65024 0.08933 44 4XX 0.00166 0.02142 -0.02642 -0.02660 0.00917 45 4YY -0.02250 -0.02452 0.00098 0.04546 -0.00857 46 4ZZ 0.01613 0.00381 0.02835 -0.01701 0.00640 47 4XY -0.00211 0.00215 0.01638 0.00747 0.01046 48 4XZ -0.05020 0.05551 0.00008 -0.02727 0.02502 49 4YZ 0.00063 -0.02102 0.00258 0.02252 -0.01103 50 6 H 1S 0.15954 0.03634 -0.01135 -0.02814 -0.08477 51 2S -0.32052 0.11137 0.43463 0.20960 0.17898 52 7 C 1S -0.01329 -0.00258 0.01210 0.01071 0.00456 53 2S -0.02098 -0.13460 -0.15464 -0.27146 0.12694 54 2PX -0.04981 -0.55744 0.16221 0.18855 -0.06293 55 2PY -0.05441 -0.03448 0.34003 0.02902 -0.08326 56 2PZ 0.28875 0.10318 0.08672 0.12306 -0.03064 57 3S 0.25822 -0.13545 0.58154 0.73568 -0.49499 58 3PX -0.15966 1.25984 0.06887 -0.78527 0.23296 59 3PY 0.13990 -0.12678 -1.21188 -0.01511 0.14569 60 3PZ -1.04294 0.00826 -0.02342 -0.13550 0.11031 61 4XX -0.01936 -0.03470 0.01519 0.00202 -0.00397 62 4YY -0.01101 0.03176 0.02418 0.00883 -0.00131 63 4ZZ 0.03201 -0.02710 -0.03337 -0.01841 0.01718 64 4XY 0.00288 0.00952 -0.01783 0.00124 -0.00678 65 4XZ -0.00547 -0.04401 -0.00464 0.01692 -0.00798 66 4YZ 0.00144 0.00036 0.01275 -0.00434 0.00289 67 8 H 1S 0.03205 -0.13872 -0.02176 -0.04546 0.05994 68 2S 0.43273 0.05429 0.10156 -0.00549 -0.03198 69 9 C 1S 0.00495 -0.02119 -0.00062 -0.00547 0.00247 70 2S -0.06875 -0.08102 -0.01304 -0.05600 -0.04225 71 2PX -0.05474 -0.02911 -0.38734 -0.06983 -0.03299 72 2PY 0.04967 0.18936 -0.01349 0.01744 -0.02769 73 2PZ -0.14866 0.13617 0.22725 -0.00298 -0.03281 74 3S 0.26810 -0.14536 0.07860 0.35972 0.14420 75 3PX 0.30507 0.14155 1.30884 0.19102 -0.01569 76 3PY -0.21917 -0.65422 -0.23023 0.00999 0.03113 77 3PZ 0.46001 -0.14962 -1.04926 0.17405 0.05974 78 4XX -0.01475 -0.00981 0.02142 0.00799 0.00603 79 4YY -0.00630 -0.02779 -0.04700 -0.02608 -0.00366 80 4ZZ 0.01692 -0.00216 0.01878 0.00964 -0.00599 81 4XY -0.01875 0.00565 0.01295 -0.00612 -0.01204 82 4XZ 0.02492 0.04253 0.01034 0.00552 0.01626 83 4YZ -0.04706 0.00054 0.00243 -0.00567 0.01021 84 10 H 1S -0.01812 -0.08882 0.17666 0.00371 0.05379 85 2S -0.26064 -0.15245 -0.54922 -0.21725 -0.07996 86 11 H 1S 0.05733 -0.24696 -0.19034 -0.11704 -0.02719 87 2S -0.20336 -0.20537 0.36143 0.02030 0.04381 88 12 C 1S 0.00495 -0.02119 0.00062 -0.00547 0.00247 89 2S -0.06875 -0.08102 0.01304 -0.05600 -0.04225 90 2PX -0.05474 -0.02911 0.38734 -0.06983 -0.03299 91 2PY 0.04967 0.18936 0.01349 0.01744 -0.02769 92 2PZ 0.14866 -0.13617 0.22725 0.00298 0.03281 93 3S 0.26810 -0.14536 -0.07860 0.35972 0.14420 94 3PX 0.30507 0.14155 -1.30884 0.19102 -0.01569 95 3PY -0.21917 -0.65422 0.23023 0.00999 0.03113 96 3PZ -0.46001 0.14962 -1.04926 -0.17405 -0.05974 97 4XX -0.01475 -0.00981 -0.02142 0.00799 0.00603 98 4YY -0.00630 -0.02779 0.04700 -0.02608 -0.00366 99 4ZZ 0.01692 -0.00216 -0.01878 0.00964 -0.00599 100 4XY -0.01875 0.00565 -0.01295 -0.00612 -0.01204 101 4XZ -0.02492 -0.04253 0.01034 -0.00552 -0.01626 102 4YZ 0.04706 -0.00054 0.00243 0.00567 -0.01021 103 13 H 1S -0.01812 -0.08882 -0.17666 0.00371 0.05379 104 2S -0.26064 -0.15245 0.54922 -0.21725 -0.07996 105 14 H 1S 0.05733 -0.24696 0.19034 -0.11704 -0.02719 106 2S -0.20336 -0.20537 -0.36143 0.02030 0.04381 107 15 C 1S 0.01019 0.01310 0.00000 0.03635 -0.04845 108 2S 0.06034 -0.09767 0.00000 0.29425 -0.17736 109 2PX 0.25454 -0.04903 0.00000 -0.54481 -0.68790 110 2PY 0.10434 -0.07447 0.00000 -0.33793 -0.11316 111 2PZ 0.00000 0.00000 0.00345 0.00000 0.00000 112 3S -0.01700 0.15496 0.00000 -0.67836 0.44905 113 3PX -0.78274 0.14646 0.00000 1.32729 1.42375 114 3PY -0.65872 0.20811 0.00000 0.61333 0.34945 115 3PZ 0.00000 0.00000 -0.07800 0.00000 0.00000 116 4XX -0.06080 0.01807 0.00000 -0.01012 -0.11134 117 4YY 0.05415 0.01388 0.00000 0.05372 0.04474 118 4ZZ 0.05374 -0.03176 0.00000 0.02645 -0.01354 119 4XY 0.11373 -0.00873 0.00000 0.06846 0.07687 120 4XZ 0.00000 0.00000 -0.01396 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.01159 0.00000 0.00000 122 16 C 1S -0.00483 0.00630 -0.00772 -0.00231 0.02184 123 2S 0.13210 -0.14624 0.06515 -0.03738 -0.01848 124 2PX -0.02763 0.20272 -0.16792 -0.02392 -0.01213 125 2PY 0.01061 0.16317 0.14947 0.09577 0.02948 126 2PZ -0.02962 0.09307 -0.45786 -0.11422 0.01686 127 3S -0.12660 -0.23544 -1.02550 0.13370 -0.06182 128 3PX 0.06482 -0.18902 0.36368 0.14847 -0.05614 129 3PY 0.12469 -0.10744 -0.61641 -0.23533 -0.04069 130 3PZ 0.12437 -0.32880 1.70493 0.30806 -0.11583 131 4XX -0.01803 -0.00374 0.02497 -0.02676 0.01485 132 4YY 0.01208 0.02361 0.01204 -0.02508 0.04623 133 4ZZ 0.02139 -0.03116 -0.07973 0.01743 -0.01789 134 4XY 0.02702 0.02698 -0.01691 0.05692 -0.05361 135 4XZ -0.05118 -0.01251 0.01771 -0.02228 0.02980 136 4YZ 0.07022 -0.03942 -0.00314 -0.00061 -0.00229 137 17 C 1S -0.00483 0.00630 0.00772 -0.00231 0.02184 138 2S 0.13210 -0.14624 -0.06515 -0.03738 -0.01848 139 2PX -0.02763 0.20272 0.16792 -0.02392 -0.01213 140 2PY 0.01061 0.16317 -0.14947 0.09577 0.02948 141 2PZ 0.02962 -0.09307 -0.45786 0.11422 -0.01686 142 3S -0.12660 -0.23544 1.02550 0.13370 -0.06182 143 3PX 0.06482 -0.18902 -0.36368 0.14847 -0.05614 144 3PY 0.12469 -0.10744 0.61641 -0.23533 -0.04069 145 3PZ -0.12437 0.32880 1.70493 -0.30806 0.11583 146 4XX -0.01803 -0.00374 -0.02497 -0.02676 0.01485 147 4YY 0.01208 0.02361 -0.01204 -0.02508 0.04623 148 4ZZ 0.02139 -0.03116 0.07973 0.01743 -0.01789 149 4XY 0.02702 0.02698 0.01691 0.05692 -0.05361 150 4XZ 0.05118 0.01251 0.01771 0.02228 -0.02980 151 4YZ -0.07022 0.03942 -0.00314 0.00061 0.00229 152 18 H 1S 0.42882 0.10658 0.00000 0.53943 0.10104 153 2S 0.18982 -0.23667 0.00000 -1.03501 -1.09216 154 19 H 1S -0.30455 -0.03219 0.15992 -0.11625 0.23307 155 2S 0.30917 0.22612 -0.76512 -0.03718 -0.12881 156 20 H 1S -0.30455 -0.03219 -0.15992 -0.11625 0.23307 157 2S 0.30917 0.22612 0.76512 -0.03718 -0.12881 158 21 H 1S -0.33076 0.14037 0.00000 -0.00769 -0.75998 159 2S 0.03551 -0.06866 0.00000 1.06757 1.32107 160 22 O 1S 0.01076 -0.00575 -0.00410 -0.00801 0.00382 161 2S 0.03426 0.02267 0.03044 0.18129 -0.17809 162 2PX 0.07641 0.00944 0.00087 -0.07561 0.20050 163 2PY 0.04262 0.07627 0.01804 0.19273 -0.17606 164 2PZ 0.16272 -0.08051 0.01317 -0.04378 0.02573 165 3S -0.25872 0.07760 -0.13718 -0.00563 0.14784 166 3PX 0.04954 0.02485 0.02620 -0.06419 -0.31852 167 3PY 0.05360 -0.11346 -0.10039 -0.26590 0.11929 168 3PZ -0.19208 0.03858 -0.12403 0.23127 -0.13604 169 4XX 0.04602 0.01050 0.01715 0.05520 -0.03670 170 4YY 0.00690 -0.00826 0.01901 0.04714 -0.07342 171 4ZZ -0.02055 0.01743 -0.02966 0.06171 -0.06078 172 4XY -0.03085 0.00706 0.00349 -0.03579 -0.00757 173 4XZ -0.03919 0.01432 -0.01024 -0.03357 -0.02392 174 4YZ 0.01377 -0.00858 0.03108 0.02248 -0.03529 175 23 O 1S 0.01076 -0.00575 0.00410 -0.00801 0.00382 176 2S 0.03426 0.02267 -0.03044 0.18129 -0.17809 177 2PX 0.07641 0.00944 -0.00087 -0.07561 0.20050 178 2PY 0.04262 0.07627 -0.01804 0.19273 -0.17606 179 2PZ -0.16272 0.08051 0.01317 0.04378 -0.02573 180 3S -0.25872 0.07760 0.13718 -0.00563 0.14784 181 3PX 0.04954 0.02485 -0.02620 -0.06419 -0.31852 182 3PY 0.05360 -0.11346 0.10039 -0.26590 0.11929 183 3PZ 0.19208 -0.03858 -0.12403 -0.23127 0.13604 184 4XX 0.04602 0.01050 -0.01715 0.05520 -0.03670 185 4YY 0.00690 -0.00826 -0.01901 0.04714 -0.07342 186 4ZZ -0.02055 0.01743 0.02966 0.06171 -0.06078 187 4XY -0.03085 0.00706 -0.00349 -0.03579 -0.00757 188 4XZ 0.03919 -0.01432 -0.01024 0.03357 0.02392 189 4YZ -0.01377 0.00858 0.03108 -0.02248 0.03529 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84784 0.84911 0.85915 0.86661 1 1 C 1S 0.01294 0.01208 0.00770 0.00054 -0.02483 2 2S -0.06627 -0.00525 0.06922 0.09031 0.23060 3 2PX -0.00503 0.02347 0.16213 -0.01890 -0.12382 4 2PY 0.13258 -0.14467 -0.25028 -0.02699 0.02273 5 2PZ -0.00028 -0.17058 0.24120 0.04597 -0.23518 6 3S 0.32101 -0.20816 -1.44487 -0.05952 -0.78239 7 3PX 0.74802 -0.38977 -0.48663 0.33033 0.36025 8 3PY -0.48963 0.32129 1.39741 -0.19665 -0.30410 9 3PZ -0.28801 0.27815 -1.22430 0.00031 0.25832 10 4XX 0.01087 -0.00425 -0.03242 0.00411 0.03977 11 4YY 0.03973 0.01101 0.01076 0.01116 0.05055 12 4ZZ -0.04020 0.00999 0.00026 -0.00270 -0.08246 13 4XY -0.03136 0.00027 0.00021 -0.00560 -0.00510 14 4XZ 0.00530 -0.00712 -0.00127 -0.00984 0.04976 15 4YZ -0.00201 -0.00954 -0.03197 0.01355 0.00920 16 2 H 1S -0.00295 -0.01698 0.15606 0.01224 -0.27996 17 2S -0.03417 0.18467 -0.62730 0.04708 0.68903 18 3 C 1S 0.01251 -0.01445 -0.01504 0.00242 -0.02009 19 2S -0.25386 0.11434 -0.04162 0.05255 0.19904 20 2PX 0.04055 -0.08861 -0.27551 0.19432 -0.45526 21 2PY 0.03018 0.02797 0.33330 -0.01780 0.18900 22 2PZ -0.35202 -0.15167 -0.43445 0.10312 -0.09687 23 3S 1.50796 -0.57486 1.45098 0.40636 0.16874 24 3PX 0.26953 0.12337 1.49223 -0.25411 1.43831 25 3PY -0.19891 -0.11311 -1.39348 0.03616 -0.57373 26 3PZ 0.79505 0.33072 1.95005 -0.34769 0.59514 27 4XX -0.02805 -0.01549 -0.01938 0.01817 -0.00622 28 4YY -0.01686 0.01187 -0.01002 -0.03519 0.01869 29 4ZZ 0.04398 0.00418 0.06332 0.01871 0.03643 30 4XY 0.02264 0.01513 0.00489 0.01950 0.03007 31 4XZ -0.00641 -0.00052 0.00572 0.00668 -0.04853 32 4YZ -0.00168 -0.00054 -0.00843 0.02049 0.01836 33 4 H 1S 0.00729 -0.08578 -0.17975 0.01294 -0.32304 34 2S 0.22414 0.33192 1.42274 -0.27107 1.28257 35 5 C 1S -0.01251 -0.01445 0.01504 0.00242 0.02009 36 2S 0.25386 0.11434 0.04162 0.05255 -0.19904 37 2PX -0.04055 -0.08861 0.27551 0.19432 0.45526 38 2PY -0.03018 0.02797 -0.33330 -0.01780 -0.18900 39 2PZ -0.35202 0.15167 -0.43445 -0.10312 -0.09687 40 3S -1.50796 -0.57486 -1.45098 0.40636 -0.16874 41 3PX -0.26953 0.12337 -1.49223 -0.25411 -1.43831 42 3PY 0.19891 -0.11311 1.39348 0.03616 0.57373 43 3PZ 0.79505 -0.33072 1.95005 0.34769 0.59514 44 4XX 0.02805 -0.01549 0.01938 0.01817 0.00622 45 4YY 0.01686 0.01187 0.01002 -0.03519 -0.01869 46 4ZZ -0.04398 0.00418 -0.06332 0.01871 -0.03643 47 4XY -0.02264 0.01513 -0.00489 0.01950 -0.03007 48 4XZ -0.00641 0.00052 0.00572 -0.00668 -0.04853 49 4YZ -0.00168 0.00054 -0.00843 -0.02049 0.01836 50 6 H 1S -0.00729 -0.08578 0.17975 0.01294 0.32304 51 2S -0.22414 0.33192 -1.42274 -0.27107 -1.28257 52 7 C 1S -0.01294 0.01208 -0.00770 0.00054 0.02483 53 2S 0.06627 -0.00525 -0.06922 0.09031 -0.23060 54 2PX 0.00503 0.02347 -0.16213 -0.01890 0.12382 55 2PY -0.13258 -0.14467 0.25028 -0.02699 -0.02273 56 2PZ -0.00028 0.17058 0.24120 -0.04597 -0.23518 57 3S -0.32101 -0.20816 1.44487 -0.05952 0.78239 58 3PX -0.74802 -0.38977 0.48663 0.33033 -0.36025 59 3PY 0.48963 0.32129 -1.39741 -0.19665 0.30410 60 3PZ -0.28801 -0.27815 -1.22430 -0.00031 0.25832 61 4XX -0.01087 -0.00425 0.03242 0.00411 -0.03977 62 4YY -0.03973 0.01101 -0.01076 0.01116 -0.05055 63 4ZZ 0.04020 0.00999 -0.00026 -0.00270 0.08246 64 4XY 0.03136 0.00027 -0.00021 -0.00560 0.00510 65 4XZ 0.00530 0.00712 -0.00127 0.00984 0.04976 66 4YZ -0.00201 0.00954 -0.03197 -0.01355 0.00920 67 8 H 1S 0.00295 -0.01698 -0.15606 0.01224 0.27996 68 2S 0.03417 0.18467 0.62730 0.04708 -0.68903 69 9 C 1S 0.00708 -0.00205 -0.00894 0.01127 -0.00078 70 2S -0.15874 -0.23669 0.11029 0.18824 -0.05345 71 2PX -0.24037 -0.31173 -0.15304 -0.28223 0.18846 72 2PY -0.38887 -0.16877 0.00326 -0.39008 0.18627 73 2PZ -0.22260 -0.09807 0.18017 0.04269 -0.14425 74 3S 0.14441 0.88480 -0.87322 -0.76340 0.07340 75 3PX 0.41637 0.45788 1.14975 0.36709 -0.85218 76 3PY 1.39295 0.18257 -0.25554 0.62033 -0.42807 77 3PZ 1.09171 0.43729 -0.93008 -0.32978 0.51469 78 4XX -0.00692 0.03961 -0.06736 0.05602 0.00072 79 4YY 0.01276 -0.06163 0.03291 -0.02700 0.00382 80 4ZZ -0.02647 -0.00721 0.02132 0.00227 -0.01359 81 4XY 0.00589 -0.02803 0.04338 0.02893 -0.00049 82 4XZ 0.00807 0.08291 -0.00611 0.03921 0.00627 83 4YZ 0.00451 0.04196 -0.00446 0.07054 -0.01466 84 10 H 1S 0.09506 0.28571 -0.15605 0.37561 0.01483 85 2S -0.65381 -0.85553 -0.07291 -0.43353 0.42666 86 11 H 1S 0.05969 -0.34784 0.12444 -0.17096 0.06948 87 2S 0.48231 0.33588 0.10801 0.85450 -0.56196 88 12 C 1S -0.00708 -0.00205 0.00894 0.01127 0.00078 89 2S 0.15874 -0.23669 -0.11029 0.18824 0.05345 90 2PX 0.24037 -0.31173 0.15304 -0.28223 -0.18846 91 2PY 0.38887 -0.16877 -0.00326 -0.39008 -0.18627 92 2PZ -0.22260 0.09807 0.18017 -0.04269 -0.14425 93 3S -0.14441 0.88480 0.87322 -0.76340 -0.07340 94 3PX -0.41637 0.45788 -1.14975 0.36709 0.85218 95 3PY -1.39295 0.18257 0.25554 0.62033 0.42807 96 3PZ 1.09171 -0.43729 -0.93008 0.32978 0.51469 97 4XX 0.00692 0.03961 0.06736 0.05602 -0.00072 98 4YY -0.01276 -0.06163 -0.03291 -0.02700 -0.00382 99 4ZZ 0.02647 -0.00721 -0.02132 0.00227 0.01359 100 4XY -0.00589 -0.02803 -0.04338 0.02893 0.00049 101 4XZ 0.00807 -0.08291 -0.00611 -0.03921 0.00627 102 4YZ 0.00451 -0.04196 -0.00446 -0.07054 -0.01466 103 13 H 1S -0.09506 0.28571 0.15605 0.37561 -0.01483 104 2S 0.65381 -0.85553 0.07291 -0.43353 -0.42666 105 14 H 1S -0.05969 -0.34784 -0.12444 -0.17096 -0.06948 106 2S -0.48231 0.33588 -0.10801 0.85450 0.56196 107 15 C 1S 0.00000 -0.02381 0.00000 0.02834 0.00000 108 2S 0.00000 0.31628 0.00000 -0.59525 0.00000 109 2PX 0.00000 0.20007 0.00000 0.11572 0.00000 110 2PY 0.00000 0.19395 0.00000 -0.21598 0.00000 111 2PZ 0.00082 0.00000 -0.00219 0.00000 0.00928 112 3S 0.00000 -0.61548 0.00000 1.22758 0.00000 113 3PX 0.00000 -0.29369 0.00000 -0.49107 0.00000 114 3PY 0.00000 -0.53203 0.00000 0.50136 0.00000 115 3PZ 0.00691 0.00000 -0.09538 0.00000 -0.00531 116 4XX 0.00000 0.01437 0.00000 -0.00163 0.00000 117 4YY 0.00000 -0.06504 0.00000 0.07534 0.00000 118 4ZZ 0.00000 0.06274 0.00000 -0.11132 0.00000 119 4XY 0.00000 -0.04608 0.00000 0.02646 0.00000 120 4XZ -0.00987 0.00000 -0.00672 0.00000 0.00534 121 4YZ -0.00329 0.00000 -0.01037 0.00000 0.00180 122 16 C 1S 0.01141 0.01833 -0.01123 -0.00755 0.00192 123 2S -0.20709 -0.10895 0.01789 -0.17817 0.03720 124 2PX -0.43115 -0.18561 0.20975 0.07196 -0.13763 125 2PY -0.03425 0.28101 0.01615 -0.14947 0.06442 126 2PZ -0.07572 -0.17948 0.09799 0.06915 -0.29333 127 3S -0.14333 0.27547 0.02958 0.21688 -0.57138 128 3PX 1.63487 0.45034 -0.72043 -0.26115 0.42892 129 3PY -0.25704 -0.43887 0.06924 0.38635 -0.27769 130 3PZ 0.86473 0.36933 -0.06512 -0.13011 0.85355 131 4XX -0.02271 -0.01045 -0.03378 -0.01439 0.03353 132 4YY -0.00629 -0.00603 0.03310 0.03823 -0.01770 133 4ZZ -0.02542 0.00687 0.00859 -0.02730 -0.03877 134 4XY 0.01041 -0.01896 0.00459 0.00252 -0.01683 135 4XZ 0.00334 0.01484 -0.00902 0.03380 0.01819 136 4YZ -0.00161 -0.00523 0.01220 -0.00291 -0.01093 137 17 C 1S -0.01141 0.01833 0.01123 -0.00755 -0.00192 138 2S 0.20709 -0.10895 -0.01789 -0.17817 -0.03720 139 2PX 0.43115 -0.18561 -0.20975 0.07196 0.13763 140 2PY 0.03425 0.28101 -0.01615 -0.14947 -0.06442 141 2PZ -0.07572 0.17948 0.09799 -0.06915 -0.29333 142 3S 0.14333 0.27547 -0.02958 0.21688 0.57138 143 3PX -1.63487 0.45034 0.72043 -0.26115 -0.42892 144 3PY 0.25704 -0.43887 -0.06924 0.38635 0.27769 145 3PZ 0.86473 -0.36933 -0.06512 0.13011 0.85355 146 4XX 0.02271 -0.01045 0.03378 -0.01439 -0.03353 147 4YY 0.00629 -0.00603 -0.03310 0.03823 0.01770 148 4ZZ 0.02542 0.00687 -0.00859 -0.02730 0.03877 149 4XY -0.01041 -0.01896 -0.00459 0.00252 0.01683 150 4XZ 0.00334 -0.01484 -0.00902 -0.03380 0.01819 151 4YZ -0.00161 0.00523 0.01220 0.00291 -0.01093 152 18 H 1S 0.00000 -0.40861 0.00000 0.47426 0.00000 153 2S 0.00000 0.91999 0.00000 -0.79179 0.00000 154 19 H 1S 0.01653 0.09793 -0.22833 0.00628 0.23061 155 2S -1.13705 -0.48539 0.52196 0.13661 -0.63608 156 20 H 1S -0.01653 0.09793 0.22833 0.00628 -0.23061 157 2S 1.13705 -0.48539 -0.52196 0.13661 0.63608 158 21 H 1S 0.00000 -0.00104 0.00000 0.18041 0.00000 159 2S 0.00000 -0.02691 0.00000 -0.75912 0.00000 160 22 O 1S 0.00563 -0.00135 -0.00254 0.00111 -0.00061 161 2S 0.05965 -0.08333 0.03937 0.04952 0.06785 162 2PX 0.10967 -0.02594 0.01476 -0.00303 -0.06108 163 2PY 0.03271 -0.06089 0.02011 0.04888 -0.04433 164 2PZ -0.00376 0.03327 -0.04182 -0.02089 -0.01547 165 3S -0.44844 0.32521 0.10666 -0.32838 -0.21282 166 3PX -0.04466 0.06644 -0.00013 0.00462 0.05700 167 3PY 0.13635 0.03405 -0.13979 0.02744 0.06194 168 3PZ -0.10144 0.06226 0.04503 -0.04751 -0.03199 169 4XX 0.01920 -0.04018 -0.01273 0.02843 0.03897 170 4YY 0.01359 0.00663 0.03787 -0.04701 0.01163 171 4ZZ 0.01387 -0.03609 0.01537 0.05665 -0.00089 172 4XY 0.00866 -0.01944 0.00041 0.02888 -0.01097 173 4XZ 0.00540 0.02712 0.01178 -0.00732 -0.01496 174 4YZ 0.01596 0.01916 -0.01329 -0.03680 0.01761 175 23 O 1S -0.00563 -0.00135 0.00254 0.00111 0.00061 176 2S -0.05965 -0.08333 -0.03937 0.04952 -0.06785 177 2PX -0.10967 -0.02594 -0.01476 -0.00303 0.06108 178 2PY -0.03271 -0.06089 -0.02011 0.04888 0.04433 179 2PZ -0.00376 -0.03327 -0.04182 0.02089 -0.01547 180 3S 0.44844 0.32521 -0.10666 -0.32838 0.21282 181 3PX 0.04466 0.06644 0.00013 0.00462 -0.05700 182 3PY -0.13635 0.03405 0.13979 0.02744 -0.06194 183 3PZ -0.10144 -0.06226 0.04503 0.04751 -0.03199 184 4XX -0.01920 -0.04018 0.01273 0.02843 -0.03897 185 4YY -0.01359 0.00663 -0.03787 -0.04701 -0.01163 186 4ZZ -0.01387 -0.03609 -0.01537 0.05665 0.00089 187 4XY -0.00866 -0.01944 -0.00041 0.02888 0.01097 188 4XZ 0.00540 -0.02712 0.01178 0.00732 -0.01496 189 4YZ 0.01596 -0.01916 -0.01329 0.03680 0.01761 96 97 98 99 100 V V V V V Eigenvalues -- 0.88234 0.88805 0.89108 0.89726 0.90402 1 1 C 1S 0.00056 -0.01292 -0.01886 0.01043 0.01559 2 2S -0.13921 -0.06863 0.36470 -0.13176 -0.01555 3 2PX -0.08238 -0.18598 0.22046 0.06077 0.01847 4 2PY 0.02550 0.20300 0.00443 -0.01519 0.00084 5 2PZ 0.21529 0.08396 -0.56247 0.10792 0.24422 6 3S -0.17995 -0.84704 -0.34193 0.35976 -0.09742 7 3PX 0.45376 1.62365 -1.11038 -0.85320 -0.22324 8 3PY -0.09562 -0.71836 0.49823 0.46868 0.15749 9 3PZ -0.76276 -0.45421 1.66283 -0.42171 -0.79104 10 4XX -0.03114 -0.01743 0.07996 -0.03196 -0.03982 11 4YY -0.01884 -0.01326 0.02542 0.01858 -0.00322 12 4ZZ 0.00708 -0.00989 -0.06497 0.00382 0.03558 13 4XY 0.02743 0.03114 -0.00585 -0.02193 -0.03281 14 4XZ 0.01743 0.05800 -0.04533 -0.03361 0.01631 15 4YZ -0.02634 -0.00760 0.02750 -0.00939 -0.00296 16 2 H 1S 0.12060 -0.00813 -0.34310 0.05356 0.27977 17 2S -0.57949 -0.18590 1.46317 -0.38665 -0.70945 18 3 C 1S -0.02135 -0.00682 -0.00467 0.00555 -0.00762 19 2S 0.01108 0.10176 0.14378 -0.02023 0.32313 20 2PX -0.26854 -0.38528 0.18900 0.05568 -0.36295 21 2PY 0.21918 0.07787 -0.06362 0.00413 0.19859 22 2PZ -0.12670 0.24810 -0.09346 -0.08460 -0.20406 23 3S 0.25253 0.06306 -1.07417 -0.75862 -0.90364 24 3PX 0.87716 2.04312 -1.23596 -0.10161 0.87945 25 3PY -0.39136 -0.32424 0.35895 -0.05377 -0.50380 26 3PZ 0.19431 -1.47892 0.48901 0.66662 0.63579 27 4XX -0.02048 0.03479 -0.04458 0.02687 0.02662 28 4YY 0.02891 0.02089 0.01252 -0.00051 0.02032 29 4ZZ -0.01100 -0.02738 0.01768 -0.03662 0.00910 30 4XY -0.00050 -0.02677 0.00992 -0.03465 0.04268 31 4XZ -0.07045 -0.02097 -0.00346 0.04751 -0.04585 32 4YZ 0.03166 0.00486 -0.00547 -0.06956 0.01814 33 4 H 1S -0.26145 -0.04362 0.03299 0.31328 -0.18719 34 2S 0.83027 0.58325 -0.28874 -0.08176 1.15456 35 5 C 1S -0.02135 0.00682 0.00467 0.00555 -0.00762 36 2S 0.01108 -0.10176 -0.14378 -0.02023 0.32313 37 2PX -0.26854 0.38528 -0.18900 0.05568 -0.36295 38 2PY 0.21918 -0.07787 0.06362 0.00413 0.19859 39 2PZ 0.12670 0.24810 -0.09346 0.08460 0.20406 40 3S 0.25253 -0.06306 1.07417 -0.75862 -0.90364 41 3PX 0.87716 -2.04312 1.23596 -0.10161 0.87945 42 3PY -0.39136 0.32424 -0.35895 -0.05377 -0.50380 43 3PZ -0.19431 -1.47892 0.48901 -0.66662 -0.63579 44 4XX -0.02048 -0.03479 0.04458 0.02687 0.02662 45 4YY 0.02891 -0.02089 -0.01252 -0.00051 0.02032 46 4ZZ -0.01100 0.02738 -0.01768 -0.03662 0.00910 47 4XY -0.00050 0.02677 -0.00992 -0.03465 0.04268 48 4XZ 0.07045 -0.02097 -0.00346 -0.04751 0.04585 49 4YZ -0.03166 0.00486 -0.00547 0.06956 -0.01814 50 6 H 1S -0.26145 0.04362 -0.03299 0.31328 -0.18719 51 2S 0.83027 -0.58325 0.28874 -0.08176 1.15456 52 7 C 1S 0.00056 0.01292 0.01886 0.01043 0.01559 53 2S -0.13921 0.06863 -0.36470 -0.13176 -0.01555 54 2PX -0.08238 0.18598 -0.22046 0.06077 0.01847 55 2PY 0.02550 -0.20300 -0.00443 -0.01519 0.00084 56 2PZ -0.21529 0.08396 -0.56247 -0.10792 -0.24422 57 3S -0.17995 0.84704 0.34193 0.35976 -0.09742 58 3PX 0.45376 -1.62365 1.11038 -0.85320 -0.22324 59 3PY -0.09562 0.71836 -0.49823 0.46868 0.15749 60 3PZ 0.76276 -0.45421 1.66283 0.42171 0.79104 61 4XX -0.03114 0.01743 -0.07996 -0.03196 -0.03982 62 4YY -0.01884 0.01326 -0.02542 0.01858 -0.00322 63 4ZZ 0.00708 0.00989 0.06497 0.00382 0.03558 64 4XY 0.02743 -0.03114 0.00585 -0.02193 -0.03281 65 4XZ -0.01743 0.05800 -0.04533 0.03361 -0.01631 66 4YZ 0.02634 -0.00760 0.02750 0.00939 0.00296 67 8 H 1S 0.12060 0.00813 0.34310 0.05356 0.27977 68 2S -0.57949 0.18590 -1.46317 -0.38665 -0.70945 69 9 C 1S 0.00607 -0.00291 -0.00259 -0.02599 -0.00468 70 2S -0.41302 0.17281 -0.01465 -0.02923 0.19138 71 2PX -0.13693 -0.23747 -0.33658 0.04383 -0.11711 72 2PY 0.10025 -0.44440 -0.05094 0.05765 -0.11026 73 2PZ -0.10039 -0.11300 0.07016 0.01966 0.00380 74 3S 0.72112 -0.21462 0.28279 0.75897 0.05636 75 3PX 0.25159 0.42185 1.16526 -0.19555 0.21886 76 3PY -0.09281 1.51553 -0.07559 0.08290 0.37044 77 3PZ 0.05431 0.90347 -0.73489 0.30468 0.07362 78 4XX -0.00705 0.05814 0.01590 -0.01898 0.02123 79 4YY 0.01075 -0.03549 -0.01360 -0.03488 -0.01978 80 4ZZ -0.07126 0.00135 0.00112 0.03682 0.03711 81 4XY 0.00610 -0.02386 -0.02677 -0.03469 -0.04782 82 4XZ 0.00879 -0.00300 0.03640 -0.05580 -0.01279 83 4YZ -0.07026 0.02942 -0.02391 -0.00855 -0.00992 84 10 H 1S 0.02997 0.17702 0.02067 -0.32000 -0.10571 85 2S -0.29215 -0.72304 -0.69429 0.23348 -0.16335 86 11 H 1S 0.29715 -0.27481 -0.11328 -0.21170 -0.13000 87 2S -0.46966 1.08739 0.31808 -0.02447 0.39465 88 12 C 1S 0.00607 0.00291 0.00259 -0.02599 -0.00468 89 2S -0.41302 -0.17281 0.01465 -0.02923 0.19138 90 2PX -0.13693 0.23747 0.33658 0.04383 -0.11711 91 2PY 0.10025 0.44440 0.05094 0.05765 -0.11026 92 2PZ 0.10039 -0.11300 0.07016 -0.01966 -0.00380 93 3S 0.72112 0.21462 -0.28279 0.75897 0.05636 94 3PX 0.25159 -0.42185 -1.16526 -0.19555 0.21886 95 3PY -0.09281 -1.51553 0.07559 0.08290 0.37044 96 3PZ -0.05431 0.90347 -0.73489 -0.30468 -0.07362 97 4XX -0.00705 -0.05814 -0.01590 -0.01898 0.02123 98 4YY 0.01075 0.03549 0.01360 -0.03488 -0.01978 99 4ZZ -0.07126 -0.00135 -0.00112 0.03682 0.03711 100 4XY 0.00610 0.02386 0.02677 -0.03469 -0.04782 101 4XZ -0.00879 -0.00300 0.03640 0.05580 0.01279 102 4YZ 0.07026 0.02942 -0.02391 0.00855 0.00992 103 13 H 1S 0.02997 -0.17702 -0.02067 -0.32000 -0.10571 104 2S -0.29215 0.72304 0.69429 0.23348 -0.16335 105 14 H 1S 0.29715 0.27481 0.11328 -0.21170 -0.13000 106 2S -0.46966 -1.08739 -0.31808 -0.02447 0.39465 107 15 C 1S 0.01463 0.00000 0.00000 -0.00426 0.01175 108 2S -0.12252 0.00000 0.00000 -0.79110 -0.10172 109 2PX 0.20275 0.00000 0.00000 0.15261 0.02855 110 2PY -0.01044 0.00000 0.00000 -0.27499 -0.06514 111 2PZ 0.00000 0.00341 0.00623 0.00000 0.00000 112 3S 0.15456 0.00000 0.00000 2.08181 0.36080 113 3PX -0.74360 0.00000 0.00000 -0.09565 0.05940 114 3PY 0.20640 0.00000 0.00000 0.22266 -0.15435 115 3PZ 0.00000 0.00906 -0.06145 0.00000 0.00000 116 4XX -0.00944 0.00000 0.00000 0.00221 0.02532 117 4YY 0.05569 0.00000 0.00000 -0.02245 -0.01686 118 4ZZ -0.05530 0.00000 0.00000 -0.03571 0.01916 119 4XY -0.00013 0.00000 0.00000 -0.01687 0.01490 120 4XZ 0.00000 0.00488 0.00419 0.00000 0.00000 121 4YZ 0.00000 -0.01256 -0.00059 0.00000 0.00000 122 16 C 1S -0.00491 0.00326 -0.00750 0.00911 -0.00624 123 2S -0.39759 0.14926 -0.03104 -0.21435 0.36042 124 2PX -0.23027 0.23749 0.21025 -0.18815 0.25256 125 2PY -0.15091 0.05276 -0.00035 0.14327 -0.00931 126 2PZ -0.14592 0.11962 0.09799 -0.13288 0.16695 127 3S 0.96421 -0.20251 0.52347 0.49947 -0.83131 128 3PX 0.42955 -0.83601 -0.78713 0.44457 -0.58980 129 3PY 0.19150 0.11931 0.26747 -0.34797 0.10257 130 3PZ 0.39823 -0.54066 -0.67934 0.25405 -0.45270 131 4XX -0.00333 0.00288 -0.02033 0.01893 0.00553 132 4YY -0.03890 0.01944 0.02126 -0.02172 0.02828 133 4ZZ -0.01888 0.02140 0.02187 -0.01306 0.01991 134 4XY 0.00388 -0.00820 0.00978 -0.05604 0.00380 135 4XZ 0.05368 -0.00734 -0.01586 0.01932 -0.05180 136 4YZ -0.02726 0.00249 0.00117 -0.04096 0.04940 137 17 C 1S -0.00491 -0.00326 0.00750 0.00911 -0.00624 138 2S -0.39759 -0.14926 0.03104 -0.21435 0.36042 139 2PX -0.23027 -0.23749 -0.21025 -0.18815 0.25256 140 2PY -0.15091 -0.05276 0.00035 0.14327 -0.00931 141 2PZ 0.14592 0.11962 0.09799 0.13288 -0.16695 142 3S 0.96421 0.20251 -0.52347 0.49947 -0.83131 143 3PX 0.42955 0.83601 0.78713 0.44457 -0.58980 144 3PY 0.19150 -0.11931 -0.26747 -0.34797 0.10257 145 3PZ -0.39823 -0.54066 -0.67934 -0.25405 0.45270 146 4XX -0.00333 -0.00288 0.02033 0.01893 0.00553 147 4YY -0.03890 -0.01944 -0.02126 -0.02172 0.02828 148 4ZZ -0.01888 -0.02140 -0.02187 -0.01306 0.01991 149 4XY 0.00388 0.00820 -0.00978 -0.05604 0.00380 150 4XZ -0.05368 -0.00734 -0.01586 -0.01932 0.05180 151 4YZ 0.02726 0.00249 0.00117 0.04096 -0.04940 152 18 H 1S 0.20739 0.00000 0.00000 0.16734 0.05285 153 2S -0.04546 0.00000 0.00000 -0.66445 -0.06463 154 19 H 1S 0.14564 -0.06541 -0.15911 0.16375 -0.22144 155 2S -0.76169 0.78360 0.69968 -0.68072 0.92290 156 20 H 1S 0.14564 0.06541 0.15911 0.16375 -0.22144 157 2S -0.76169 -0.78360 -0.69968 -0.68072 0.92290 158 21 H 1S 0.02126 0.00000 0.00000 0.23787 0.18566 159 2S -0.53424 0.00000 0.00000 -0.80038 -0.16554 160 22 O 1S -0.00653 -0.00313 -0.00205 -0.00257 0.00884 161 2S 0.06951 0.01698 0.01112 -0.22849 -0.02636 162 2PX 0.05077 -0.08822 -0.01983 0.09998 -0.08491 163 2PY 0.09047 -0.06258 -0.00435 0.03043 -0.07720 164 2PZ -0.07743 -0.04288 -0.00118 0.20595 0.15553 165 3S -0.08961 0.10431 0.19051 0.28780 -0.15883 166 3PX -0.04562 0.05060 0.02656 -0.06652 0.12709 167 3PY -0.06683 0.00269 -0.08756 -0.16554 0.13366 168 3PZ 0.21524 0.11041 0.05420 -0.26974 -0.34784 169 4XX 0.00617 0.00327 -0.01259 -0.09615 0.00732 170 4YY -0.00996 0.00650 0.01086 -0.07685 -0.00316 171 4ZZ 0.06134 0.00886 0.01546 -0.06124 -0.03351 172 4XY 0.02071 0.00265 -0.01088 0.01818 -0.00749 173 4XZ -0.00501 -0.00704 0.00350 0.03304 -0.01016 174 4YZ -0.01315 -0.01408 -0.02009 -0.03748 0.00435 175 23 O 1S -0.00653 0.00313 0.00205 -0.00257 0.00884 176 2S 0.06951 -0.01698 -0.01112 -0.22849 -0.02636 177 2PX 0.05077 0.08822 0.01983 0.09998 -0.08491 178 2PY 0.09047 0.06258 0.00435 0.03043 -0.07720 179 2PZ 0.07743 -0.04288 -0.00118 -0.20595 -0.15553 180 3S -0.08961 -0.10431 -0.19051 0.28780 -0.15883 181 3PX -0.04562 -0.05060 -0.02656 -0.06652 0.12709 182 3PY -0.06683 -0.00269 0.08756 -0.16554 0.13366 183 3PZ -0.21524 0.11041 0.05420 0.26974 0.34784 184 4XX 0.00617 -0.00327 0.01259 -0.09615 0.00732 185 4YY -0.00996 -0.00650 -0.01086 -0.07685 -0.00316 186 4ZZ 0.06134 -0.00886 -0.01546 -0.06124 -0.03351 187 4XY 0.02071 -0.00265 0.01088 0.01818 -0.00749 188 4XZ 0.00501 -0.00704 0.00350 -0.03304 0.01016 189 4YZ 0.01315 -0.01408 -0.02009 0.03748 -0.00435 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95057 0.96227 0.97338 0.98558 1 1 C 1S -0.00458 -0.00594 0.00522 -0.00837 0.01181 2 2S 0.31149 -0.30309 0.01764 0.16829 0.14178 3 2PX 0.07840 0.00680 -0.04936 -0.27819 0.21118 4 2PY 0.04562 0.04963 -0.03406 -0.02385 -0.00376 5 2PZ -0.38769 0.27602 0.01881 -0.18981 -0.04388 6 3S -0.66519 0.84244 -0.48348 -1.70619 -0.72507 7 3PX 0.05352 0.19648 0.54669 2.11710 -0.57604 8 3PY -0.17112 -0.21573 0.16199 -0.24320 0.21450 9 3PZ 0.80673 -0.34700 -0.13472 0.27449 0.19040 10 4XX 0.08433 -0.03670 -0.02270 -0.07329 -0.02610 11 4YY -0.00387 -0.03731 0.01879 0.07711 -0.00591 12 4ZZ -0.02878 0.02240 0.00613 -0.01798 0.05906 13 4XY 0.01146 0.02585 -0.02627 0.02439 0.00077 14 4XZ 0.01144 0.00128 -0.01510 -0.02650 -0.02529 15 4YZ 0.01547 -0.00402 -0.05136 -0.04805 -0.02967 16 2 H 1S -0.29946 0.18704 0.04285 -0.08064 0.08765 17 2S 0.93952 -0.59434 -0.14562 0.45997 -0.00364 18 3 C 1S -0.00330 -0.00177 0.00183 0.00022 0.01004 19 2S 0.29429 -0.23079 0.13987 -0.41398 0.47074 20 2PX -0.09023 0.16165 -0.06445 -0.03420 -0.06200 21 2PY -0.03951 -0.13857 -0.05343 0.02767 -0.07739 22 2PZ -0.10527 0.12454 0.19161 0.22534 0.08713 23 3S -0.45370 0.64494 -0.56222 1.29564 -2.00032 24 3PX 0.00016 -0.25031 0.60271 1.16875 0.52113 25 3PY 0.12668 0.22394 -0.10717 -0.43724 -0.07628 26 3PZ -0.06200 -0.26437 -1.00013 -1.98287 -0.69909 27 4XX -0.03565 0.00571 0.02245 0.00814 0.03672 28 4YY 0.02941 -0.00713 0.00575 -0.01882 0.03158 29 4ZZ 0.04956 -0.02601 -0.02118 -0.03617 -0.00082 30 4XY 0.00681 -0.00223 -0.02805 -0.02086 -0.02831 31 4XZ -0.04624 0.02891 0.00581 -0.00981 0.03072 32 4YZ 0.03044 0.01271 -0.01630 -0.00657 -0.02414 33 4 H 1S -0.28604 0.09414 0.12571 0.16352 0.17206 34 2S 0.34978 -0.49381 -0.03131 -0.39388 0.24641 35 5 C 1S -0.00330 -0.00177 -0.00183 -0.00022 -0.01004 36 2S 0.29429 -0.23079 -0.13987 0.41398 -0.47074 37 2PX -0.09023 0.16165 0.06445 0.03420 0.06200 38 2PY -0.03951 -0.13857 0.05343 -0.02767 0.07739 39 2PZ 0.10527 -0.12454 0.19161 0.22534 0.08713 40 3S -0.45370 0.64494 0.56222 -1.29564 2.00032 41 3PX 0.00016 -0.25031 -0.60271 -1.16875 -0.52113 42 3PY 0.12668 0.22394 0.10717 0.43724 0.07628 43 3PZ 0.06200 0.26437 -1.00013 -1.98287 -0.69909 44 4XX -0.03565 0.00571 -0.02245 -0.00814 -0.03672 45 4YY 0.02941 -0.00713 -0.00575 0.01882 -0.03158 46 4ZZ 0.04956 -0.02601 0.02118 0.03617 0.00082 47 4XY 0.00681 -0.00223 0.02805 0.02086 0.02831 48 4XZ 0.04624 -0.02891 0.00581 -0.00981 0.03072 49 4YZ -0.03044 -0.01271 -0.01630 -0.00657 -0.02414 50 6 H 1S -0.28604 0.09414 -0.12571 -0.16352 -0.17206 51 2S 0.34978 -0.49381 0.03131 0.39388 -0.24641 52 7 C 1S -0.00458 -0.00594 -0.00522 0.00837 -0.01181 53 2S 0.31149 -0.30309 -0.01764 -0.16829 -0.14178 54 2PX 0.07840 0.00680 0.04936 0.27819 -0.21118 55 2PY 0.04562 0.04963 0.03406 0.02385 0.00376 56 2PZ 0.38769 -0.27602 0.01881 -0.18981 -0.04388 57 3S -0.66519 0.84244 0.48348 1.70619 0.72507 58 3PX 0.05352 0.19648 -0.54669 -2.11710 0.57604 59 3PY -0.17112 -0.21573 -0.16199 0.24320 -0.21450 60 3PZ -0.80673 0.34700 -0.13472 0.27449 0.19040 61 4XX 0.08433 -0.03670 0.02270 0.07329 0.02610 62 4YY -0.00387 -0.03731 -0.01879 -0.07711 0.00591 63 4ZZ -0.02878 0.02240 -0.00613 0.01798 -0.05906 64 4XY 0.01146 0.02585 0.02627 -0.02439 -0.00077 65 4XZ -0.01144 -0.00128 -0.01510 -0.02650 -0.02529 66 4YZ -0.01547 0.00402 -0.05136 -0.04805 -0.02967 67 8 H 1S -0.29946 0.18704 -0.04285 0.08064 -0.08765 68 2S 0.93952 -0.59434 0.14562 -0.45997 0.00364 69 9 C 1S 0.01139 0.00821 0.02506 -0.00752 -0.00996 70 2S -0.21539 -0.39445 -0.70410 0.17458 0.18488 71 2PX 0.17929 -0.19501 -0.25210 0.08232 0.02700 72 2PY 0.15052 0.30690 0.20005 -0.04001 -0.10962 73 2PZ -0.00980 -0.19613 -0.21209 -0.01802 0.17258 74 3S 0.19461 0.80533 1.64180 0.02171 -0.49512 75 3PX -0.22532 0.31997 0.75633 0.12951 0.16099 76 3PY -0.39644 -0.58478 -0.11401 0.74174 0.05443 77 3PZ 0.03932 0.16875 0.43246 0.55857 -0.90897 78 4XX -0.01777 0.00943 -0.04870 -0.09485 -0.03774 79 4YY 0.03285 0.00020 0.02843 0.10920 0.03224 80 4ZZ -0.04087 -0.07177 -0.04727 0.00713 0.02120 81 4XY 0.02097 0.03067 0.06514 -0.03662 0.00143 82 4XZ 0.03205 0.06577 0.00838 -0.02977 -0.01077 83 4YZ 0.00980 -0.00393 -0.01982 -0.01477 0.00561 84 10 H 1S 0.10623 0.38343 0.32170 -0.45474 -0.25596 85 2S 0.05729 -0.74646 -1.05315 0.37209 0.51844 86 11 H 1S 0.15859 0.21075 0.54822 0.14276 -0.07361 87 2S -0.47296 -0.66913 -0.93335 -0.00496 0.35401 88 12 C 1S 0.01139 0.00821 -0.02506 0.00752 0.00996 89 2S -0.21539 -0.39445 0.70410 -0.17458 -0.18488 90 2PX 0.17929 -0.19501 0.25210 -0.08232 -0.02700 91 2PY 0.15052 0.30690 -0.20005 0.04001 0.10962 92 2PZ 0.00980 0.19613 -0.21209 -0.01802 0.17258 93 3S 0.19461 0.80533 -1.64180 -0.02171 0.49512 94 3PX -0.22532 0.31997 -0.75633 -0.12951 -0.16099 95 3PY -0.39644 -0.58478 0.11401 -0.74174 -0.05443 96 3PZ -0.03932 -0.16875 0.43246 0.55857 -0.90897 97 4XX -0.01777 0.00943 0.04870 0.09485 0.03774 98 4YY 0.03285 0.00020 -0.02843 -0.10920 -0.03224 99 4ZZ -0.04087 -0.07177 0.04727 -0.00713 -0.02120 100 4XY 0.02097 0.03067 -0.06514 0.03662 -0.00143 101 4XZ -0.03205 -0.06577 0.00838 -0.02977 -0.01077 102 4YZ -0.00980 0.00393 -0.01982 -0.01477 0.00561 103 13 H 1S 0.10623 0.38343 -0.32170 0.45474 0.25596 104 2S 0.05729 -0.74646 1.05315 -0.37209 -0.51844 105 14 H 1S 0.15859 0.21075 -0.54822 -0.14276 0.07361 106 2S -0.47296 -0.66913 0.93335 0.00496 -0.35401 107 15 C 1S -0.00177 -0.00922 0.00000 0.00000 0.00000 108 2S -0.63023 -0.22663 0.00000 0.00000 0.00000 109 2PX 0.09701 -0.10644 0.00000 0.00000 0.00000 110 2PY -0.31084 -0.17989 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.05368 0.07030 0.11009 112 3S 1.69359 0.75643 0.00000 0.00000 0.00000 113 3PX -0.02664 0.62213 0.00000 0.00000 0.00000 114 3PY 0.24884 0.10042 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.19208 -0.09757 -0.42805 116 4XX 0.02590 0.02304 0.00000 0.00000 0.00000 117 4YY -0.03715 -0.07264 0.00000 0.00000 0.00000 118 4ZZ -0.04321 0.02758 0.00000 0.00000 0.00000 119 4XY 0.00279 -0.00561 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00084 0.03202 -0.04363 121 4YZ 0.00000 0.00000 -0.02466 -0.05424 -0.03405 122 16 C 1S 0.00373 0.00231 -0.00985 -0.01329 -0.00072 123 2S 0.12468 0.24975 -0.19020 0.04692 -0.64257 124 2PX -0.04480 0.06246 0.08615 0.00459 -0.26754 125 2PY 0.09306 0.15018 0.04024 0.05841 0.02030 126 2PZ 0.03907 0.07767 0.07903 -0.05722 0.05213 127 3S -0.18172 -0.67349 1.06345 -0.19839 2.50738 128 3PX 0.02552 -0.14361 -0.52792 0.19408 0.72053 129 3PY -0.15096 -0.30299 0.07920 -0.63716 0.40969 130 3PZ -0.08832 -0.29827 -0.66520 0.29468 -0.62071 131 4XX 0.00308 0.00927 -0.01370 -0.01910 -0.02248 132 4YY 0.02843 0.00522 0.00124 0.01167 -0.00741 133 4ZZ -0.00140 0.00943 0.00904 -0.00977 0.00058 134 4XY -0.02627 -0.01704 -0.00280 -0.01189 -0.01179 135 4XZ 0.01464 -0.07994 -0.00316 -0.00799 0.01046 136 4YZ 0.02315 -0.01128 0.01149 0.00044 0.00698 137 17 C 1S 0.00373 0.00231 0.00985 0.01329 0.00072 138 2S 0.12468 0.24975 0.19020 -0.04692 0.64257 139 2PX -0.04480 0.06246 -0.08615 -0.00459 0.26754 140 2PY 0.09306 0.15018 -0.04024 -0.05841 -0.02030 141 2PZ -0.03907 -0.07767 0.07903 -0.05722 0.05213 142 3S -0.18172 -0.67349 -1.06345 0.19839 -2.50738 143 3PX 0.02552 -0.14361 0.52792 -0.19408 -0.72053 144 3PY -0.15096 -0.30299 -0.07920 0.63716 -0.40969 145 3PZ 0.08832 0.29827 -0.66520 0.29468 -0.62071 146 4XX 0.00308 0.00927 0.01370 0.01910 0.02248 147 4YY 0.02843 0.00522 -0.00124 -0.01167 0.00741 148 4ZZ -0.00140 0.00943 -0.00904 0.00977 -0.00058 149 4XY -0.02627 -0.01704 0.00280 0.01189 0.01179 150 4XZ -0.01464 0.07994 -0.00316 -0.00799 0.01046 151 4YZ -0.02315 0.01128 0.01149 0.00044 0.00698 152 18 H 1S 0.18747 -0.03799 0.00000 0.00000 0.00000 153 2S -0.64825 -0.37979 0.00000 0.00000 0.00000 154 19 H 1S 0.01100 -0.15512 -0.05317 -0.17766 0.18533 155 2S 0.05183 0.57726 0.43568 -0.10277 -0.86935 156 20 H 1S 0.01100 -0.15512 0.05317 0.17766 -0.18533 157 2S 0.05183 0.57726 -0.43568 0.10277 0.86935 158 21 H 1S 0.30387 0.15604 0.00000 0.00000 0.00000 159 2S -0.72368 0.04738 0.00000 0.00000 0.00000 160 22 O 1S 0.00305 0.00300 -0.00211 0.00136 0.00231 161 2S -0.08003 -0.08950 0.10189 0.19499 0.21939 162 2PX -0.04854 0.02420 -0.11130 0.14177 -0.32059 163 2PY -0.11511 -0.02840 -0.01996 0.04350 -0.05842 164 2PZ 0.15135 0.10400 -0.08892 -0.23631 -0.06532 165 3S 0.01610 0.16758 -0.02027 -0.54834 -0.29821 166 3PX 0.05886 -0.03321 0.16035 -0.23820 0.59709 167 3PY 0.06915 -0.06674 -0.10296 -0.01613 -0.03519 168 3PZ -0.27601 -0.22168 0.18435 0.29836 0.15366 169 4XX -0.02119 -0.03380 0.02375 0.07952 0.03753 170 4YY -0.03935 0.01358 0.04775 0.07281 0.10713 171 4ZZ -0.02903 -0.06263 0.02847 0.02160 0.07285 172 4XY -0.00962 -0.01254 -0.00891 0.01056 -0.01983 173 4XZ 0.01981 0.01956 0.00567 0.00003 0.00770 174 4YZ -0.02840 0.00124 -0.01336 0.00088 -0.01076 175 23 O 1S 0.00305 0.00300 0.00211 -0.00136 -0.00231 176 2S -0.08003 -0.08950 -0.10189 -0.19499 -0.21939 177 2PX -0.04854 0.02420 0.11130 -0.14177 0.32059 178 2PY -0.11511 -0.02840 0.01996 -0.04350 0.05842 179 2PZ -0.15135 -0.10400 -0.08892 -0.23631 -0.06532 180 3S 0.01610 0.16758 0.02027 0.54834 0.29821 181 3PX 0.05886 -0.03321 -0.16035 0.23820 -0.59709 182 3PY 0.06915 -0.06674 0.10296 0.01613 0.03519 183 3PZ 0.27601 0.22168 0.18435 0.29836 0.15366 184 4XX -0.02119 -0.03380 -0.02375 -0.07952 -0.03753 185 4YY -0.03935 0.01358 -0.04775 -0.07281 -0.10713 186 4ZZ -0.02903 -0.06263 -0.02847 -0.02160 -0.07285 187 4XY -0.00962 -0.01254 0.00891 -0.01056 0.01983 188 4XZ -0.01981 -0.01956 0.00567 0.00003 0.00770 189 4YZ 0.02840 -0.00124 -0.01336 0.00088 -0.01076 106 107 108 109 110 V V V V V Eigenvalues -- 1.01132 1.05345 1.07619 1.12038 1.12970 1 1 C 1S -0.00566 -0.00338 -0.01649 0.00759 0.00635 2 2S -0.48267 -0.25521 -0.05871 0.61450 0.39271 3 2PX 0.08653 -0.12290 0.12832 -0.13259 -0.02126 4 2PY -0.10997 -0.03867 0.11543 0.14484 0.00067 5 2PZ 0.04358 0.00361 0.04985 -0.02606 -0.04864 6 3S 1.94317 0.18323 0.89721 -2.09725 -1.58902 7 3PX -1.00205 0.89464 -0.71307 1.01348 0.02037 8 3PY 0.27093 -0.33450 0.10042 -0.46139 0.15585 9 3PZ -0.15712 0.67679 0.28438 -0.41880 -0.55397 10 4XX 0.02779 -0.01443 0.01841 -0.01996 -0.03878 11 4YY 0.01341 -0.09739 -0.04942 0.03102 0.08623 12 4ZZ -0.08142 0.08019 0.01168 0.03442 -0.00399 13 4XY 0.02107 0.03609 -0.00034 -0.03601 -0.01513 14 4XZ 0.00762 0.04069 -0.00560 -0.01067 -0.01083 15 4YZ 0.02212 -0.03289 -0.01681 0.00433 -0.06996 16 2 H 1S -0.12914 0.35148 0.02049 -0.06607 -0.18977 17 2S -0.19410 -0.08069 -0.07445 0.23495 0.12651 18 3 C 1S -0.01226 -0.01782 0.00087 -0.01789 -0.01864 19 2S -0.25370 -0.46984 0.26327 -0.56915 -0.57969 20 2PX 0.16648 -0.01382 0.00178 -0.08425 -0.13582 21 2PY -0.10725 -0.18206 0.03417 0.01040 0.01566 22 2PZ -0.17248 0.19596 0.00222 0.03423 -0.08297 23 3S 0.94888 1.63452 -1.27458 2.12900 1.08588 24 3PX -1.14243 -0.23121 -0.57247 0.76911 0.74566 25 3PY 0.47119 0.43253 0.22206 -0.13325 -0.18720 26 3PZ 1.85687 -1.08531 0.14416 -0.46784 0.22531 27 4XX -0.06837 -0.06251 -0.00053 0.00417 -0.03703 28 4YY 0.01236 0.01704 0.00579 0.01729 0.06979 29 4ZZ 0.01804 -0.01081 0.00343 -0.08716 -0.09320 30 4XY 0.02147 0.00014 -0.01906 0.01588 -0.02443 31 4XZ -0.00005 -0.00549 0.00298 -0.06778 -0.03655 32 4YZ 0.00527 0.08433 -0.00269 -0.00959 -0.08915 33 4 H 1S -0.04817 -0.31571 -0.05809 0.01443 0.12012 34 2S -0.16504 -0.57634 0.00068 -0.07586 0.11638 35 5 C 1S 0.01226 -0.01782 -0.00087 -0.01789 -0.01864 36 2S 0.25370 -0.46984 -0.26327 -0.56915 -0.57969 37 2PX -0.16648 -0.01382 -0.00178 -0.08425 -0.13582 38 2PY 0.10725 -0.18206 -0.03417 0.01040 0.01566 39 2PZ -0.17248 -0.19596 0.00222 -0.03423 0.08297 40 3S -0.94888 1.63452 1.27458 2.12900 1.08588 41 3PX 1.14243 -0.23121 0.57247 0.76911 0.74566 42 3PY -0.47119 0.43253 -0.22206 -0.13325 -0.18720 43 3PZ 1.85687 1.08531 0.14416 0.46784 -0.22531 44 4XX 0.06837 -0.06251 0.00053 0.00417 -0.03703 45 4YY -0.01236 0.01704 -0.00579 0.01729 0.06979 46 4ZZ -0.01804 -0.01081 -0.00343 -0.08716 -0.09320 47 4XY -0.02147 0.00014 0.01906 0.01588 -0.02443 48 4XZ -0.00005 0.00549 0.00298 0.06778 0.03655 49 4YZ 0.00527 -0.08433 -0.00269 0.00959 0.08915 50 6 H 1S 0.04817 -0.31571 0.05809 0.01443 0.12012 51 2S 0.16504 -0.57634 -0.00068 -0.07586 0.11638 52 7 C 1S 0.00566 -0.00338 0.01649 0.00759 0.00635 53 2S 0.48267 -0.25521 0.05871 0.61450 0.39271 54 2PX -0.08653 -0.12290 -0.12832 -0.13259 -0.02126 55 2PY 0.10997 -0.03867 -0.11543 0.14484 0.00067 56 2PZ 0.04358 -0.00361 0.04985 0.02606 0.04864 57 3S -1.94317 0.18323 -0.89721 -2.09725 -1.58902 58 3PX 1.00205 0.89464 0.71307 1.01348 0.02037 59 3PY -0.27093 -0.33450 -0.10042 -0.46139 0.15585 60 3PZ -0.15712 -0.67679 0.28438 0.41880 0.55397 61 4XX -0.02779 -0.01443 -0.01841 -0.01996 -0.03878 62 4YY -0.01341 -0.09739 0.04942 0.03102 0.08623 63 4ZZ 0.08142 0.08019 -0.01168 0.03442 -0.00399 64 4XY -0.02107 0.03609 0.00034 -0.03601 -0.01513 65 4XZ 0.00762 -0.04069 -0.00560 0.01067 0.01083 66 4YZ 0.02212 0.03289 -0.01681 -0.00433 0.06996 67 8 H 1S 0.12914 0.35148 -0.02049 -0.06607 -0.18977 68 2S 0.19410 -0.08069 0.07445 0.23495 0.12651 69 9 C 1S 0.00787 0.00179 -0.00037 0.00449 -0.00756 70 2S 0.10849 0.30131 0.00421 0.02697 -0.13545 71 2PX 0.03565 0.17462 -0.06265 -0.13836 -0.18895 72 2PY -0.05107 -0.13018 -0.00565 -0.11830 -0.08255 73 2PZ -0.00849 0.01764 0.04178 0.05593 0.02278 74 3S -0.60049 -1.23059 0.09696 -0.30945 0.71245 75 3PX -0.25840 -0.08641 0.09197 0.17416 0.23274 76 3PY 0.08928 -0.17927 -0.07239 0.32592 0.46227 77 3PZ 0.06901 -0.11243 -0.38075 -0.27689 0.07537 78 4XX 0.03099 -0.04386 0.01450 0.01682 0.05307 79 4YY -0.01779 0.03252 -0.00946 0.00148 -0.04851 80 4ZZ 0.00183 0.04881 0.00451 -0.00917 -0.02346 81 4XY -0.00643 -0.06071 0.00505 0.01927 -0.02582 82 4XZ 0.01708 0.09327 -0.00051 -0.03587 -0.06472 83 4YZ 0.00476 -0.02495 0.00663 0.01105 -0.03044 84 10 H 1S 0.11756 -0.15194 0.03946 0.04295 -0.02156 85 2S 0.05263 0.45531 -0.05978 -0.12314 -0.38555 86 11 H 1S -0.00982 -0.14390 -0.03355 0.06475 0.01682 87 2S 0.17950 0.22764 0.11814 0.28423 0.22229 88 12 C 1S -0.00787 0.00179 0.00037 0.00449 -0.00756 89 2S -0.10849 0.30131 -0.00421 0.02697 -0.13545 90 2PX -0.03565 0.17462 0.06265 -0.13836 -0.18895 91 2PY 0.05107 -0.13018 0.00565 -0.11830 -0.08255 92 2PZ -0.00849 -0.01764 0.04178 -0.05593 -0.02278 93 3S 0.60049 -1.23059 -0.09696 -0.30945 0.71245 94 3PX 0.25840 -0.08641 -0.09197 0.17416 0.23274 95 3PY -0.08928 -0.17927 0.07239 0.32592 0.46227 96 3PZ 0.06901 0.11243 -0.38075 0.27689 -0.07537 97 4XX -0.03099 -0.04386 -0.01450 0.01682 0.05307 98 4YY 0.01779 0.03252 0.00946 0.00148 -0.04851 99 4ZZ -0.00183 0.04881 -0.00451 -0.00917 -0.02346 100 4XY 0.00643 -0.06071 -0.00505 0.01927 -0.02582 101 4XZ 0.01708 -0.09327 -0.00051 0.03587 0.06472 102 4YZ 0.00476 0.02495 0.00663 -0.01105 0.03044 103 13 H 1S -0.11756 -0.15194 -0.03946 0.04295 -0.02156 104 2S -0.05263 0.45531 0.05978 -0.12314 -0.38555 105 14 H 1S 0.00982 -0.14390 0.03355 0.06475 0.01682 106 2S -0.17950 0.22764 -0.11814 0.28423 0.22229 107 15 C 1S 0.00000 -0.00528 0.00000 0.05238 -0.05096 108 2S 0.00000 -0.08690 0.00000 0.81859 -0.78536 109 2PX 0.00000 0.07483 0.00000 -0.07333 -0.00864 110 2PY 0.00000 -0.22092 0.00000 -0.16814 -0.10895 111 2PZ 0.16904 0.00000 0.12328 0.00000 0.00000 112 3S 0.00000 0.40679 0.00000 -1.40503 1.64926 113 3PX 0.00000 -0.12853 0.00000 0.57979 0.19315 114 3PY 0.00000 0.15075 0.00000 0.15824 0.25131 115 3PZ -0.56912 0.00000 -0.52664 0.00000 0.00000 116 4XX 0.00000 0.02372 0.00000 0.02916 0.03410 117 4YY 0.00000 -0.08745 0.00000 0.02832 -0.20965 118 4ZZ 0.00000 0.02557 0.00000 0.10921 -0.00374 119 4XY 0.00000 0.04275 0.00000 -0.07607 0.09087 120 4XZ -0.02640 0.00000 0.19732 0.00000 0.00000 121 4YZ -0.06235 0.00000 0.05622 0.00000 0.00000 122 16 C 1S 0.01205 0.01974 -0.00241 -0.01326 0.01069 123 2S 0.49484 0.16898 -0.42416 0.10472 0.37546 124 2PX 0.01024 -0.22996 0.07957 -0.09280 -0.07950 125 2PY -0.01281 0.02772 0.16503 -0.02612 -0.09720 126 2PZ 0.02536 -0.15424 0.10218 0.06238 -0.04473 127 3S -0.69541 0.09678 2.26553 -0.03938 -0.17783 128 3PX -0.65471 0.37883 -1.17947 -0.03113 0.13686 129 3PY 0.42191 0.08956 0.12816 0.24013 0.05694 130 3PZ -0.10705 0.35142 -1.61316 -0.25748 0.35244 131 4XX 0.04772 -0.03892 0.05619 0.06804 -0.02822 132 4YY 0.05505 0.03036 -0.06583 -0.09501 0.00078 133 4ZZ 0.01491 0.03873 0.01313 0.00410 0.05309 134 4XY -0.09752 0.00821 -0.02844 -0.02208 -0.02329 135 4XZ 0.02182 0.01029 0.03338 0.02457 -0.07039 136 4YZ 0.00483 0.04593 -0.03780 0.06902 0.03436 137 17 C 1S -0.01205 0.01974 0.00241 -0.01326 0.01069 138 2S -0.49484 0.16898 0.42416 0.10472 0.37546 139 2PX -0.01024 -0.22996 -0.07957 -0.09280 -0.07950 140 2PY 0.01281 0.02772 -0.16503 -0.02612 -0.09720 141 2PZ 0.02536 0.15424 0.10218 -0.06238 0.04473 142 3S 0.69541 0.09678 -2.26553 -0.03938 -0.17783 143 3PX 0.65471 0.37883 1.17947 -0.03113 0.13686 144 3PY -0.42191 0.08956 -0.12816 0.24013 0.05694 145 3PZ -0.10705 -0.35142 -1.61316 0.25748 -0.35244 146 4XX -0.04772 -0.03892 -0.05619 0.06804 -0.02822 147 4YY -0.05505 0.03036 0.06583 -0.09501 0.00078 148 4ZZ -0.01491 0.03873 -0.01313 0.00410 0.05309 149 4XY 0.09752 0.00821 0.02844 -0.02208 -0.02329 150 4XZ 0.02182 -0.01029 0.03338 -0.02457 0.07039 151 4YZ 0.00483 -0.04593 -0.03780 -0.06902 -0.03436 152 18 H 1S 0.00000 0.14548 0.00000 0.09514 -0.08850 153 2S 0.00000 -0.23268 0.00000 0.08177 -0.55415 154 19 H 1S 0.13580 0.12882 0.39396 0.13665 -0.11563 155 2S 0.41784 -0.44690 0.30559 -0.03876 0.04135 156 20 H 1S -0.13580 0.12882 -0.39396 0.13665 -0.11563 157 2S -0.41784 -0.44690 -0.30559 -0.03876 0.04135 158 21 H 1S 0.00000 0.09882 0.00000 0.20899 0.00257 159 2S 0.00000 -0.27743 0.00000 0.53736 -0.37890 160 22 O 1S -0.01098 0.00403 0.00323 0.00409 0.00961 161 2S 0.21393 0.13386 0.26017 -0.02712 0.20280 162 2PX -0.23519 -0.04148 0.32221 0.12927 0.05300 163 2PY 0.08270 -0.13821 0.24190 0.17358 -0.12438 164 2PZ -0.31244 0.04456 -0.12114 0.28194 -0.23594 165 3S -0.27822 -0.21643 -0.26789 0.14221 -0.58541 166 3PX 0.39122 -0.02097 -0.40847 -0.32253 -0.16083 167 3PY -0.35642 0.13207 -0.57771 -0.22588 0.11820 168 3PZ 0.54103 0.01245 0.34082 -0.45902 0.36145 169 4XX 0.09331 0.06533 0.15921 -0.07790 0.11535 170 4YY 0.10158 0.05199 0.01147 0.00707 0.13813 171 4ZZ -0.00620 -0.00954 0.06235 0.02036 -0.06404 172 4XY 0.03512 -0.03606 -0.11680 -0.02194 -0.01774 173 4XZ -0.01414 0.00338 -0.02753 0.00974 -0.00061 174 4YZ 0.02736 0.03288 0.01451 0.04613 0.01558 175 23 O 1S 0.01098 0.00403 -0.00323 0.00409 0.00961 176 2S -0.21393 0.13386 -0.26017 -0.02712 0.20280 177 2PX 0.23519 -0.04148 -0.32221 0.12927 0.05300 178 2PY -0.08270 -0.13821 -0.24190 0.17358 -0.12438 179 2PZ -0.31244 -0.04456 -0.12114 -0.28194 0.23594 180 3S 0.27822 -0.21643 0.26789 0.14221 -0.58541 181 3PX -0.39122 -0.02097 0.40847 -0.32253 -0.16083 182 3PY 0.35642 0.13207 0.57771 -0.22588 0.11820 183 3PZ 0.54103 -0.01245 0.34082 0.45902 -0.36145 184 4XX -0.09331 0.06533 -0.15921 -0.07790 0.11535 185 4YY -0.10158 0.05199 -0.01147 0.00707 0.13813 186 4ZZ 0.00620 -0.00954 -0.06235 0.02036 -0.06404 187 4XY -0.03512 -0.03606 0.11680 -0.02194 -0.01774 188 4XZ -0.01414 -0.00338 -0.02753 -0.00974 0.00061 189 4YZ 0.02736 -0.03288 0.01451 -0.04613 -0.01558 111 112 113 114 115 V V V V V Eigenvalues -- 1.14032 1.14815 1.19961 1.20300 1.25153 1 1 C 1S -0.00035 -0.03051 0.00074 0.01807 -0.02268 2 2S 0.48300 -0.55124 0.17784 0.14784 -0.44883 3 2PX -0.07290 -0.00461 0.05127 0.04336 -0.00612 4 2PY 0.09366 0.03398 0.12373 0.06351 -0.09826 5 2PZ 0.23619 -0.11104 -0.12958 -0.37787 0.02477 6 3S -0.31043 2.12448 -0.58364 -1.70846 0.84815 7 3PX 0.25002 0.07743 -0.14792 -0.07620 -0.55799 8 3PY -0.57881 -0.31649 -0.05676 -0.53613 0.73372 9 3PZ -0.44789 0.55800 0.57144 1.78831 -0.18602 10 4XX 0.04512 -0.00936 0.01621 -0.02795 -0.03849 11 4YY -0.05144 -0.02256 -0.10503 -0.06281 -0.02823 12 4ZZ 0.04499 -0.03284 0.08674 0.13598 -0.00654 13 4XY -0.07619 0.04123 0.01826 0.07261 -0.04163 14 4XZ 0.02987 -0.00383 0.00199 0.06608 -0.02954 15 4YZ 0.04812 0.02067 -0.06522 -0.00076 0.01038 16 2 H 1S -0.02301 -0.10265 0.11486 0.54255 -0.11332 17 2S -0.16268 0.03419 0.27873 0.85267 -0.30925 18 3 C 1S -0.00072 0.01034 -0.00796 -0.01084 0.00995 19 2S -0.11887 0.38161 -0.00483 -0.34144 0.07705 20 2PX 0.00621 -0.00933 0.02505 -0.15374 0.07795 21 2PY -0.04027 0.06512 0.01402 0.12721 -0.09267 22 2PZ 0.04177 -0.05402 0.03248 -0.07560 0.02309 23 3S 0.76815 -1.15582 0.17710 -0.04051 -0.64605 24 3PX -0.72405 -0.39683 -0.20764 0.98653 -0.52295 25 3PY 0.52581 0.06388 0.13953 -0.26795 0.17577 26 3PZ -0.21069 0.16387 -0.30090 -0.73634 0.15645 27 4XX 0.02907 0.01734 -0.03790 -0.06241 0.01589 28 4YY -0.04356 -0.01561 -0.00049 0.03705 -0.03398 29 4ZZ -0.00500 0.04664 0.01635 -0.01103 0.04271 30 4XY 0.05653 -0.00733 -0.07831 -0.00919 -0.02790 31 4XZ -0.04875 0.05238 -0.00952 0.03758 -0.00607 32 4YZ 0.02939 0.05024 0.01018 0.01462 -0.14151 33 4 H 1S -0.36994 -0.07042 -0.13106 0.06583 -0.01872 34 2S -0.32753 0.13697 -0.18623 0.21634 -0.26605 35 5 C 1S 0.00072 0.01034 -0.00796 0.01084 0.00995 36 2S 0.11887 0.38161 -0.00483 0.34144 0.07705 37 2PX -0.00621 -0.00933 0.02505 0.15374 0.07795 38 2PY 0.04027 0.06512 0.01402 -0.12721 -0.09267 39 2PZ 0.04177 0.05402 -0.03248 -0.07560 -0.02309 40 3S -0.76815 -1.15582 0.17710 0.04051 -0.64605 41 3PX 0.72405 -0.39683 -0.20764 -0.98653 -0.52295 42 3PY -0.52581 0.06388 0.13953 0.26795 0.17577 43 3PZ -0.21069 -0.16387 0.30090 -0.73634 -0.15645 44 4XX -0.02907 0.01734 -0.03790 0.06241 0.01589 45 4YY 0.04356 -0.01561 -0.00049 -0.03705 -0.03398 46 4ZZ 0.00500 0.04664 0.01635 0.01103 0.04271 47 4XY -0.05653 -0.00733 -0.07831 0.00919 -0.02790 48 4XZ -0.04875 -0.05238 0.00952 0.03758 0.00607 49 4YZ 0.02939 -0.05024 -0.01018 0.01462 0.14151 50 6 H 1S 0.36994 -0.07042 -0.13106 -0.06583 -0.01872 51 2S 0.32753 0.13697 -0.18623 -0.21634 -0.26605 52 7 C 1S 0.00035 -0.03051 0.00074 -0.01807 -0.02268 53 2S -0.48300 -0.55124 0.17784 -0.14784 -0.44883 54 2PX 0.07290 -0.00461 0.05127 -0.04336 -0.00612 55 2PY -0.09366 0.03398 0.12373 -0.06351 -0.09826 56 2PZ 0.23619 0.11104 0.12958 -0.37787 -0.02477 57 3S 0.31043 2.12448 -0.58364 1.70846 0.84815 58 3PX -0.25002 0.07743 -0.14792 0.07620 -0.55799 59 3PY 0.57881 -0.31649 -0.05676 0.53613 0.73372 60 3PZ -0.44789 -0.55800 -0.57144 1.78831 0.18602 61 4XX -0.04512 -0.00936 0.01621 0.02795 -0.03849 62 4YY 0.05144 -0.02256 -0.10503 0.06281 -0.02823 63 4ZZ -0.04499 -0.03284 0.08674 -0.13598 -0.00654 64 4XY 0.07619 0.04123 0.01826 -0.07261 -0.04163 65 4XZ 0.02987 0.00383 -0.00199 0.06608 0.02954 66 4YZ 0.04812 -0.02067 0.06522 -0.00076 -0.01038 67 8 H 1S 0.02301 -0.10265 0.11486 -0.54255 -0.11332 68 2S 0.16268 0.03419 0.27873 -0.85267 -0.30925 69 9 C 1S -0.03031 0.02182 -0.02573 -0.01283 -0.04971 70 2S -0.35267 0.37150 -0.41331 -0.14947 -1.01105 71 2PX 0.02858 0.01081 0.02784 -0.01984 0.03557 72 2PY 0.15324 -0.12458 -0.10095 0.16853 -0.18915 73 2PZ 0.00299 0.04697 0.01542 -0.05186 0.10147 74 3S 1.22104 -1.52620 0.95555 1.46458 2.07918 75 3PX -0.19186 0.30387 0.09527 -0.40867 -0.15232 76 3PY -0.84562 -0.03174 0.07817 -0.71340 0.42278 77 3PZ 0.28596 -0.37078 0.32094 -1.11006 0.20726 78 4XX 0.04034 0.02232 -0.03355 0.04583 -0.02760 79 4YY -0.08623 0.00651 0.00574 -0.07625 -0.05028 80 4ZZ -0.01134 0.03128 -0.03844 0.01731 -0.08257 81 4XY 0.00159 0.01787 -0.08421 -0.00397 0.03990 82 4XZ 0.01202 0.01881 0.10132 -0.04641 -0.05646 83 4YZ -0.01951 -0.07481 -0.03752 0.05591 0.01039 84 10 H 1S -0.00735 0.05975 -0.11840 0.16929 -0.16700 85 2S -0.29429 0.16097 -0.32623 0.09028 -0.35615 86 11 H 1S -0.29792 0.06891 -0.17853 -0.11456 -0.17682 87 2S -0.48388 0.29184 -0.06908 -0.24720 -0.14686 88 12 C 1S 0.03031 0.02182 -0.02573 0.01283 -0.04971 89 2S 0.35267 0.37150 -0.41331 0.14947 -1.01105 90 2PX -0.02858 0.01081 0.02784 0.01984 0.03557 91 2PY -0.15324 -0.12458 -0.10095 -0.16853 -0.18915 92 2PZ 0.00299 -0.04697 -0.01542 -0.05186 -0.10147 93 3S -1.22104 -1.52620 0.95555 -1.46458 2.07918 94 3PX 0.19186 0.30387 0.09527 0.40867 -0.15232 95 3PY 0.84562 -0.03174 0.07817 0.71340 0.42278 96 3PZ 0.28596 0.37078 -0.32094 -1.11006 -0.20726 97 4XX -0.04034 0.02232 -0.03355 -0.04583 -0.02760 98 4YY 0.08623 0.00651 0.00574 0.07625 -0.05028 99 4ZZ 0.01134 0.03128 -0.03844 -0.01731 -0.08257 100 4XY -0.00159 0.01787 -0.08421 0.00397 0.03990 101 4XZ 0.01202 -0.01881 -0.10132 -0.04641 0.05646 102 4YZ -0.01951 0.07481 0.03752 0.05591 -0.01039 103 13 H 1S 0.00735 0.05975 -0.11840 -0.16929 -0.16700 104 2S 0.29429 0.16097 -0.32623 -0.09028 -0.35615 105 14 H 1S 0.29792 0.06891 -0.17853 0.11456 -0.17682 106 2S 0.48388 0.29184 -0.06908 0.24720 -0.14686 107 15 C 1S 0.00000 0.00532 -0.03740 0.00000 0.03727 108 2S 0.00000 0.07996 -0.59427 0.00000 0.59541 109 2PX 0.00000 0.04813 -0.14557 0.00000 0.07816 110 2PY 0.00000 -0.04557 0.08269 0.00000 0.02457 111 2PZ 0.08546 0.00000 0.00000 0.05384 0.00000 112 3S 0.00000 -0.28193 1.68909 0.00000 -1.71726 113 3PX 0.00000 0.44312 0.52712 0.00000 -0.40293 114 3PY 0.00000 0.17352 0.16456 0.00000 0.00883 115 3PZ -0.01203 0.00000 0.00000 -0.28544 0.00000 116 4XX 0.00000 0.09969 -0.04322 0.00000 0.04171 117 4YY 0.00000 -0.12865 0.07285 0.00000 0.05274 118 4ZZ 0.00000 0.02218 -0.06311 0.00000 -0.03782 119 4XY 0.00000 -0.03815 -0.13916 0.00000 -0.00367 120 4XZ -0.02381 0.00000 0.00000 0.00213 0.00000 121 4YZ -0.06630 0.00000 0.00000 0.01337 0.00000 122 16 C 1S 0.00518 0.01878 0.00866 0.00222 0.01883 123 2S -0.36917 0.18828 0.42694 0.15274 0.48262 124 2PX -0.08626 -0.00374 0.07497 -0.13126 0.01922 125 2PY 0.17543 -0.01018 -0.16594 -0.06029 -0.21597 126 2PZ 0.20093 -0.00331 -0.01952 0.12780 0.09726 127 3S 1.25868 0.01751 -1.11536 0.60646 -0.80821 128 3PX 1.11339 -0.10310 0.26418 0.28569 -0.27161 129 3PY -0.78898 0.43476 -0.21613 0.25430 0.69480 130 3PZ -0.93659 0.09660 -0.00001 -0.78123 -0.39678 131 4XX -0.06037 0.03075 -0.11431 0.01092 -0.03669 132 4YY 0.04991 0.04599 0.02253 0.01356 0.10465 133 4ZZ -0.00070 0.00142 0.08777 0.00886 0.00857 134 4XY 0.03230 -0.00411 -0.05392 -0.05167 0.01890 135 4XZ -0.05444 -0.11580 0.00886 -0.02845 0.08209 136 4YZ 0.00073 -0.06576 -0.11794 -0.02237 0.03205 137 17 C 1S -0.00518 0.01878 0.00866 -0.00222 0.01883 138 2S 0.36917 0.18828 0.42694 -0.15274 0.48262 139 2PX 0.08626 -0.00374 0.07497 0.13126 0.01922 140 2PY -0.17543 -0.01018 -0.16594 0.06029 -0.21597 141 2PZ 0.20093 0.00331 0.01952 0.12780 -0.09726 142 3S -1.25868 0.01751 -1.11536 -0.60646 -0.80821 143 3PX -1.11339 -0.10310 0.26418 -0.28569 -0.27161 144 3PY 0.78898 0.43476 -0.21613 -0.25430 0.69480 145 3PZ -0.93659 -0.09660 0.00001 -0.78123 0.39678 146 4XX 0.06037 0.03075 -0.11431 -0.01092 -0.03669 147 4YY -0.04991 0.04599 0.02253 -0.01356 0.10465 148 4ZZ 0.00070 0.00142 0.08777 -0.00886 0.00857 149 4XY -0.03230 -0.00411 -0.05392 0.05167 0.01890 150 4XZ -0.05444 0.11580 -0.00886 -0.02845 -0.08209 151 4YZ 0.00073 0.06576 0.11794 -0.02237 -0.03205 152 18 H 1S 0.00000 -0.07481 -0.30368 0.00000 0.18734 153 2S 0.00000 0.00403 -0.38837 0.00000 0.39026 154 19 H 1S -0.34214 0.03364 -0.18007 -0.03859 0.08923 155 2S -0.10169 0.12961 0.29906 0.13611 0.52835 156 20 H 1S 0.34214 0.03364 -0.18007 0.03859 0.08923 157 2S 0.10169 0.12961 0.29906 -0.13611 0.52835 158 21 H 1S 0.00000 0.20190 -0.14651 0.00000 0.08947 159 2S 0.00000 -0.00309 -0.04556 0.00000 0.07168 160 22 O 1S 0.00893 0.01453 -0.01742 -0.00155 -0.00468 161 2S 0.11348 0.20119 -0.30329 -0.06006 0.07049 162 2PX -0.02546 0.47674 0.02106 -0.03008 0.05139 163 2PY 0.03304 0.04130 0.33907 0.15480 -0.16413 164 2PZ -0.19442 -0.02537 -0.04982 -0.05755 0.05315 165 3S -0.70671 -0.59237 0.72209 -0.02912 0.08689 166 3PX -0.03607 -0.90220 0.09597 0.13680 -0.15806 167 3PY 0.18264 0.04995 -0.88107 -0.27363 0.39538 168 3PZ 0.34225 -0.01262 0.07910 0.17334 -0.05107 169 4XX 0.02286 0.04201 -0.07894 0.01872 0.02740 170 4YY 0.07119 0.10901 -0.14008 -0.02785 -0.05565 171 4ZZ 0.02407 0.02555 -0.03890 -0.02714 0.05013 172 4XY 0.04922 -0.00478 0.04094 0.03534 -0.03435 173 4XZ -0.01638 0.09892 0.05317 -0.03887 0.03910 174 4YZ -0.01226 0.05386 -0.00803 0.02300 -0.00476 175 23 O 1S -0.00893 0.01453 -0.01742 0.00155 -0.00468 176 2S -0.11348 0.20119 -0.30329 0.06006 0.07049 177 2PX 0.02546 0.47674 0.02106 0.03008 0.05139 178 2PY -0.03304 0.04130 0.33907 -0.15480 -0.16413 179 2PZ -0.19442 0.02537 0.04982 -0.05755 -0.05315 180 3S 0.70671 -0.59237 0.72209 0.02912 0.08689 181 3PX 0.03607 -0.90220 0.09597 -0.13680 -0.15806 182 3PY -0.18264 0.04995 -0.88107 0.27363 0.39538 183 3PZ 0.34225 0.01262 -0.07910 0.17334 0.05107 184 4XX -0.02286 0.04201 -0.07894 -0.01872 0.02740 185 4YY -0.07119 0.10901 -0.14008 0.02785 -0.05565 186 4ZZ -0.02407 0.02555 -0.03890 0.02714 0.05013 187 4XY -0.04922 -0.00478 0.04094 -0.03534 -0.03435 188 4XZ -0.01638 -0.09892 -0.05317 -0.03887 -0.03910 189 4YZ -0.01226 -0.05386 0.00803 0.02300 0.00476 116 117 118 119 120 V V V V V Eigenvalues -- 1.28998 1.31428 1.32936 1.39989 1.41503 1 1 C 1S 0.00270 -0.00524 0.01338 0.00487 -0.00688 2 2S 0.03614 0.26616 0.15254 0.06340 0.12593 3 2PX -0.03052 -0.07829 0.00742 -0.02822 0.19215 4 2PY -0.00664 0.11137 0.03438 0.01705 0.01384 5 2PZ -0.04655 0.05490 0.02067 -0.03416 0.07725 6 3S 0.03550 -0.98374 -0.49644 -0.11550 -2.03371 7 3PX 0.01833 0.94143 -0.21955 0.51215 -0.42051 8 3PY -0.15639 -0.18392 0.03376 -0.40222 0.52294 9 3PZ 0.85846 -0.42667 0.16368 0.50351 -1.92289 10 4XX -0.03151 -0.01549 0.02081 -0.18120 0.09070 11 4YY 0.02101 0.00187 -0.06973 0.17008 -0.03993 12 4ZZ 0.03072 -0.01245 0.03482 0.01997 -0.10292 13 4XY 0.01316 -0.04321 -0.06413 -0.11987 0.06575 14 4XZ 0.02545 -0.02113 -0.02056 -0.05695 0.04072 15 4YZ -0.07042 -0.04568 0.09543 0.10126 -0.21606 16 2 H 1S 0.23820 -0.03785 0.16172 0.15255 -0.25633 17 2S 0.29036 0.01424 0.04443 0.21538 -0.48499 18 3 C 1S -0.03110 -0.02930 0.00908 -0.00353 -0.04953 19 2S -0.67199 -0.56289 0.32325 0.03821 -0.90297 20 2PX 0.04537 -0.00417 0.09301 -0.00732 -0.07045 21 2PY -0.18849 -0.05199 0.03624 -0.05438 0.12233 22 2PZ -0.03646 0.05309 0.07033 0.06912 0.02597 23 3S 1.59324 2.60336 -0.33559 0.50629 5.14156 24 3PX -1.10935 0.28497 -0.31194 -0.09240 2.23177 25 3PY 1.06380 0.21331 0.00236 0.16942 -1.04385 26 3PZ -0.11300 -0.12688 -0.20130 -0.53751 2.77060 27 4XX -0.11217 -0.03880 0.07484 0.10898 -0.15337 28 4YY 0.05959 -0.00885 -0.14623 -0.06644 0.11373 29 4ZZ -0.01018 -0.01269 0.05376 -0.02261 0.01070 30 4XY 0.04925 0.01289 0.05169 0.19404 -0.16027 31 4XZ -0.04920 -0.04463 -0.02239 -0.00905 -0.02012 32 4YZ -0.00794 -0.00974 0.00629 -0.10963 -0.02342 33 4 H 1S -0.44678 -0.19718 -0.05020 -0.14882 0.38542 34 2S -0.73822 -0.31042 -0.06923 -0.15490 0.72769 35 5 C 1S 0.03110 0.02930 0.00908 -0.00353 0.04953 36 2S 0.67199 0.56289 0.32325 0.03821 0.90297 37 2PX -0.04537 0.00417 0.09301 -0.00732 0.07045 38 2PY 0.18849 0.05199 0.03624 -0.05438 -0.12233 39 2PZ -0.03646 0.05309 -0.07033 -0.06912 0.02597 40 3S -1.59324 -2.60336 -0.33559 0.50629 -5.14156 41 3PX 1.10935 -0.28497 -0.31194 -0.09240 -2.23177 42 3PY -1.06380 -0.21331 0.00236 0.16942 1.04385 43 3PZ -0.11300 -0.12688 0.20130 0.53751 2.77060 44 4XX 0.11217 0.03880 0.07484 0.10898 0.15337 45 4YY -0.05959 0.00885 -0.14623 -0.06644 -0.11373 46 4ZZ 0.01018 0.01269 0.05376 -0.02261 -0.01070 47 4XY -0.04925 -0.01289 0.05169 0.19404 0.16027 48 4XZ -0.04920 -0.04463 0.02239 0.00905 -0.02012 49 4YZ -0.00794 -0.00974 -0.00629 0.10963 -0.02342 50 6 H 1S 0.44678 0.19718 -0.05020 -0.14882 -0.38542 51 2S 0.73822 0.31042 -0.06923 -0.15490 -0.72769 52 7 C 1S -0.00270 0.00524 0.01338 0.00487 0.00688 53 2S -0.03614 -0.26616 0.15254 0.06340 -0.12593 54 2PX 0.03052 0.07829 0.00742 -0.02822 -0.19215 55 2PY 0.00664 -0.11137 0.03438 0.01705 -0.01384 56 2PZ -0.04655 0.05490 -0.02067 0.03416 0.07725 57 3S -0.03550 0.98374 -0.49644 -0.11550 2.03371 58 3PX -0.01833 -0.94143 -0.21955 0.51215 0.42051 59 3PY 0.15639 0.18392 0.03376 -0.40222 -0.52294 60 3PZ 0.85846 -0.42667 -0.16368 -0.50351 -1.92289 61 4XX 0.03151 0.01549 0.02081 -0.18120 -0.09070 62 4YY -0.02101 -0.00187 -0.06973 0.17008 0.03993 63 4ZZ -0.03072 0.01245 0.03482 0.01997 0.10292 64 4XY -0.01316 0.04321 -0.06413 -0.11987 -0.06575 65 4XZ 0.02545 -0.02113 0.02056 0.05695 0.04072 66 4YZ -0.07042 -0.04568 -0.09543 -0.10126 -0.21606 67 8 H 1S -0.23820 0.03785 0.16172 0.15255 0.25633 68 2S -0.29036 -0.01424 0.04443 0.21538 0.48499 69 9 C 1S 0.00225 0.01044 -0.02367 0.01801 0.01164 70 2S 0.15585 0.22439 -0.47482 0.19952 0.13361 71 2PX -0.13743 -0.03613 0.06034 0.09414 0.16672 72 2PY -0.01317 -0.05942 -0.04660 0.11351 0.05487 73 2PZ 0.01830 -0.01177 0.04038 -0.04613 -0.00472 74 3S 0.07775 -0.78794 0.98333 -0.80021 -1.66473 75 3PX 0.32085 0.25762 -0.20543 -0.07681 -0.34453 76 3PY 0.33829 0.60586 0.12068 -0.40287 -1.03484 77 3PZ -0.33845 0.55967 0.15473 -0.11251 0.09470 78 4XX -0.04469 -0.04370 -0.05752 0.12907 0.07451 79 4YY 0.05242 0.05332 0.02882 -0.14506 -0.08977 80 4ZZ 0.01896 0.00325 -0.02687 0.03313 0.00988 81 4XY 0.02045 0.01888 0.06607 0.05455 0.08538 82 4XZ -0.01572 -0.00531 -0.02215 -0.16985 -0.04778 83 4YZ 0.03377 -0.02301 0.08173 -0.06334 -0.02820 84 10 H 1S -0.02906 -0.07109 -0.08837 0.10198 0.19930 85 2S -0.03021 0.04824 -0.03604 0.18957 0.32906 86 11 H 1S 0.08375 0.14740 -0.10327 0.09530 -0.10442 87 2S 0.22106 0.20855 -0.16661 -0.15188 -0.24700 88 12 C 1S -0.00225 -0.01044 -0.02367 0.01801 -0.01164 89 2S -0.15585 -0.22439 -0.47482 0.19952 -0.13361 90 2PX 0.13743 0.03613 0.06034 0.09414 -0.16672 91 2PY 0.01317 0.05942 -0.04660 0.11351 -0.05487 92 2PZ 0.01830 -0.01177 -0.04038 0.04613 -0.00472 93 3S -0.07775 0.78794 0.98333 -0.80021 1.66473 94 3PX -0.32085 -0.25762 -0.20543 -0.07681 0.34453 95 3PY -0.33829 -0.60586 0.12068 -0.40287 1.03484 96 3PZ -0.33845 0.55967 -0.15473 0.11251 0.09470 97 4XX 0.04469 0.04370 -0.05752 0.12907 -0.07451 98 4YY -0.05242 -0.05332 0.02882 -0.14506 0.08977 99 4ZZ -0.01896 -0.00325 -0.02687 0.03313 -0.00988 100 4XY -0.02045 -0.01888 0.06607 0.05455 -0.08538 101 4XZ -0.01572 -0.00531 0.02215 0.16985 -0.04778 102 4YZ 0.03377 -0.02301 -0.08173 0.06334 -0.02820 103 13 H 1S 0.02906 0.07109 -0.08837 0.10198 -0.19930 104 2S 0.03021 -0.04824 -0.03604 0.18957 -0.32906 105 14 H 1S -0.08375 -0.14740 -0.10327 0.09530 0.10442 106 2S -0.22106 -0.20855 -0.16661 -0.15188 0.24700 107 15 C 1S 0.00000 0.00000 -0.02264 -0.01887 0.00000 108 2S 0.00000 0.00000 -0.45115 -0.20937 0.00000 109 2PX 0.00000 0.00000 -0.00366 -0.00149 0.00000 110 2PY 0.00000 0.00000 -0.11655 -0.01177 0.00000 111 2PZ 0.06360 -0.20265 0.00000 0.00000 0.01393 112 3S 0.00000 0.00000 1.47836 0.84469 0.00000 113 3PX 0.00000 0.00000 0.37009 0.17767 0.00000 114 3PY 0.00000 0.00000 0.16292 -0.00620 0.00000 115 3PZ 0.55685 -1.21884 0.00000 0.00000 0.18478 116 4XX 0.00000 0.00000 0.03110 0.03376 0.00000 117 4YY 0.00000 0.00000 -0.23579 0.00798 0.00000 118 4ZZ 0.00000 0.00000 0.17140 -0.04024 0.00000 119 4XY 0.00000 0.00000 0.13738 -0.10838 0.00000 120 4XZ 0.13820 -0.15938 0.00000 0.00000 0.02525 121 4YZ -0.03163 0.13712 0.00000 0.00000 -0.02979 122 16 C 1S -0.02563 0.00949 -0.00970 -0.00083 -0.01112 123 2S -0.35197 -0.21887 -0.22774 -0.05530 -0.43054 124 2PX 0.11169 0.13216 0.11008 -0.07885 0.05166 125 2PY -0.03976 0.04210 0.06777 0.08541 0.15582 126 2PZ -0.01682 0.00709 -0.03191 -0.04338 -0.06701 127 3S 1.89528 0.81289 0.30309 0.12143 1.17141 128 3PX -0.67592 -1.35908 -0.26603 0.21977 -0.27972 129 3PY 0.59001 0.81727 0.07472 -0.22849 -0.18356 130 3PZ -1.30825 0.55947 0.00446 0.15256 -0.37577 131 4XX 0.09125 -0.00586 0.08744 -0.24573 -0.08028 132 4YY -0.12572 0.07860 -0.15454 0.20377 0.06912 133 4ZZ 0.01035 -0.00528 0.00760 0.02279 0.01300 134 4XY 0.04614 -0.02107 0.11896 0.01122 0.06151 135 4XZ -0.00475 0.00068 0.02414 0.07458 -0.00718 136 4YZ -0.02493 0.01102 0.24773 0.05588 -0.02237 137 17 C 1S 0.02563 -0.00949 -0.00970 -0.00083 0.01112 138 2S 0.35197 0.21887 -0.22774 -0.05530 0.43054 139 2PX -0.11169 -0.13216 0.11008 -0.07885 -0.05166 140 2PY 0.03976 -0.04210 0.06777 0.08541 -0.15582 141 2PZ -0.01682 0.00709 0.03191 0.04338 -0.06701 142 3S -1.89528 -0.81289 0.30309 0.12143 -1.17141 143 3PX 0.67592 1.35908 -0.26603 0.21977 0.27972 144 3PY -0.59001 -0.81727 0.07472 -0.22849 0.18356 145 3PZ -1.30825 0.55947 -0.00446 -0.15256 -0.37577 146 4XX -0.09125 0.00586 0.08744 -0.24573 0.08028 147 4YY 0.12572 -0.07860 -0.15454 0.20377 -0.06912 148 4ZZ -0.01035 0.00528 0.00760 0.02279 -0.01300 149 4XY -0.04614 0.02107 0.11896 0.01122 -0.06151 150 4XZ -0.00475 0.00068 -0.02414 -0.07458 -0.00718 151 4YZ -0.02493 0.01102 -0.24773 -0.05588 -0.02237 152 18 H 1S 0.00000 0.00000 -0.15804 -0.12191 0.00000 153 2S 0.00000 0.00000 -0.42790 -0.09775 0.00000 154 19 H 1S 0.19089 0.11377 0.10661 -0.01370 0.02711 155 2S 0.28810 0.20286 0.01909 -0.17492 0.02177 156 20 H 1S -0.19089 -0.11377 0.10661 -0.01370 -0.02711 157 2S -0.28810 -0.20286 0.01909 -0.17492 -0.02177 158 21 H 1S 0.00000 0.00000 -0.00081 -0.07499 0.00000 159 2S 0.00000 0.00000 -0.13075 -0.10647 0.00000 160 22 O 1S -0.01589 0.00312 0.02312 0.00413 -0.00570 161 2S -0.08229 0.05056 0.16088 0.03005 -0.03196 162 2PX -0.07412 -0.22286 0.06897 0.01153 0.00967 163 2PY -0.29872 0.40014 0.13404 0.09170 -0.05714 164 2PZ -0.01166 0.20426 -0.03473 -0.00218 -0.00029 165 3S 0.80771 0.25459 -0.83259 -0.12506 0.28182 166 3PX 0.05084 0.70354 -0.10799 -0.09041 -0.02523 167 3PY 0.54410 -1.41871 -0.30890 -0.27686 0.10538 168 3PZ 0.26579 -0.56905 -0.09557 -0.04468 0.07862 169 4XX 0.03112 -0.08092 0.14075 0.16725 -0.06206 170 4YY -0.09919 0.02045 0.20357 -0.15974 0.04819 171 4ZZ -0.03578 0.10538 -0.14814 0.01979 -0.02453 172 4XY -0.09980 -0.01093 0.03854 -0.05979 -0.01877 173 4XZ -0.03437 0.00580 -0.09225 0.11407 -0.03448 174 4YZ -0.07219 0.05384 0.10628 0.07789 -0.06250 175 23 O 1S 0.01589 -0.00312 0.02312 0.00413 0.00570 176 2S 0.08229 -0.05056 0.16088 0.03005 0.03196 177 2PX 0.07412 0.22286 0.06897 0.01153 -0.00967 178 2PY 0.29872 -0.40014 0.13404 0.09170 0.05714 179 2PZ -0.01166 0.20426 0.03473 0.00218 -0.00029 180 3S -0.80771 -0.25459 -0.83259 -0.12506 -0.28182 181 3PX -0.05084 -0.70354 -0.10799 -0.09041 0.02523 182 3PY -0.54410 1.41871 -0.30890 -0.27686 -0.10538 183 3PZ 0.26579 -0.56905 0.09557 0.04468 0.07862 184 4XX -0.03112 0.08092 0.14075 0.16725 0.06206 185 4YY 0.09919 -0.02045 0.20357 -0.15974 -0.04819 186 4ZZ 0.03578 -0.10538 -0.14814 0.01979 0.02453 187 4XY 0.09980 0.01093 0.03854 -0.05979 0.01877 188 4XZ -0.03437 0.00580 0.09225 -0.11407 -0.03448 189 4YZ -0.07219 0.05384 -0.10628 -0.07789 -0.06250 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48671 1.53313 1.56400 1 1 C 1S -0.01081 -0.04231 -0.00030 -0.01461 0.02194 2 2S -0.09086 -0.48605 0.14069 -0.06220 0.41666 3 2PX -0.06343 -0.06739 0.02471 -0.01700 0.04960 4 2PY -0.03344 -0.06889 0.13450 -0.03964 0.07295 5 2PZ -0.08531 0.04517 -0.02379 0.03546 0.06150 6 3S 0.16459 1.73958 0.22104 0.14486 -1.51310 7 3PX 0.42346 0.09757 -0.35641 -0.51669 -0.25067 8 3PY -0.13924 -0.09176 -0.04157 0.67315 0.29109 9 3PZ 0.35125 -0.33639 0.46087 -0.53997 -0.83658 10 4XX -0.14015 0.07059 0.06690 0.01349 -0.00659 11 4YY 0.04856 -0.13952 -0.10990 -0.02552 -0.00805 12 4ZZ 0.08148 0.01963 0.02662 -0.00026 -0.01448 13 4XY -0.10013 -0.10614 0.06122 0.05447 -0.08745 14 4XZ -0.01119 0.16329 -0.02035 -0.03374 -0.07281 15 4YZ 0.13857 0.18336 -0.12820 0.03935 -0.08348 16 2 H 1S -0.02412 -0.24029 0.04451 -0.18984 -0.06562 17 2S 0.15815 -0.32290 0.17335 -0.22275 -0.12634 18 3 C 1S -0.00270 0.00162 0.00073 0.00375 -0.00231 19 2S -0.00595 -0.17449 0.16659 -0.13246 0.11596 20 2PX -0.03111 -0.13652 0.06154 -0.19849 0.01853 21 2PY -0.07807 0.07067 0.03927 -0.04428 0.05909 22 2PZ 0.04393 -0.08793 0.00473 -0.07029 0.02250 23 3S 0.38448 -0.40513 -0.87244 -0.51741 0.51771 24 3PX -0.14996 0.20465 -0.86955 0.27025 0.38958 25 3PY 0.17699 -0.07238 0.38831 -0.20611 -0.36453 26 3PZ -0.41694 0.51516 -0.28337 0.59077 0.27697 27 4XX 0.14461 0.02632 -0.04310 0.18471 0.05830 28 4YY -0.14190 -0.03448 0.01584 -0.09002 -0.08215 29 4ZZ 0.01129 0.00713 0.00376 -0.06488 -0.00015 30 4XY 0.18511 0.06324 -0.10536 0.04759 -0.03157 31 4XZ 0.05616 -0.00902 -0.02364 0.26782 -0.01022 32 4YZ -0.04867 -0.24113 0.02030 0.40931 -0.02203 33 4 H 1S -0.17125 0.07841 -0.16809 0.07804 0.04498 34 2S -0.16453 0.23279 -0.28792 0.28731 0.17424 35 5 C 1S -0.00270 0.00162 -0.00073 0.00375 0.00231 36 2S -0.00595 -0.17449 -0.16659 -0.13246 -0.11596 37 2PX -0.03111 -0.13652 -0.06154 -0.19849 -0.01853 38 2PY -0.07807 0.07067 -0.03927 -0.04428 -0.05909 39 2PZ -0.04393 0.08793 0.00473 0.07029 0.02250 40 3S 0.38448 -0.40513 0.87244 -0.51741 -0.51771 41 3PX -0.14996 0.20465 0.86955 0.27025 -0.38958 42 3PY 0.17699 -0.07238 -0.38831 -0.20611 0.36453 43 3PZ 0.41694 -0.51516 -0.28337 -0.59077 0.27697 44 4XX 0.14461 0.02632 0.04310 0.18471 -0.05830 45 4YY -0.14190 -0.03448 -0.01584 -0.09002 0.08215 46 4ZZ 0.01129 0.00713 -0.00376 -0.06488 0.00015 47 4XY 0.18511 0.06324 0.10536 0.04759 0.03157 48 4XZ -0.05616 0.00902 -0.02364 -0.26782 -0.01022 49 4YZ 0.04867 0.24113 0.02030 -0.40931 -0.02203 50 6 H 1S -0.17125 0.07841 0.16809 0.07804 -0.04498 51 2S -0.16453 0.23279 0.28792 0.28731 -0.17424 52 7 C 1S -0.01081 -0.04231 0.00030 -0.01461 -0.02194 53 2S -0.09086 -0.48605 -0.14069 -0.06220 -0.41666 54 2PX -0.06343 -0.06739 -0.02471 -0.01700 -0.04960 55 2PY -0.03344 -0.06889 -0.13450 -0.03964 -0.07295 56 2PZ 0.08531 -0.04517 -0.02379 -0.03546 0.06150 57 3S 0.16459 1.73958 -0.22104 0.14486 1.51310 58 3PX 0.42346 0.09757 0.35641 -0.51669 0.25067 59 3PY -0.13924 -0.09176 0.04157 0.67315 -0.29109 60 3PZ -0.35125 0.33639 0.46087 0.53997 -0.83658 61 4XX -0.14015 0.07059 -0.06690 0.01349 0.00659 62 4YY 0.04856 -0.13952 0.10990 -0.02552 0.00805 63 4ZZ 0.08148 0.01963 -0.02662 -0.00026 0.01448 64 4XY -0.10013 -0.10614 -0.06122 0.05447 0.08745 65 4XZ 0.01119 -0.16329 -0.02035 0.03374 -0.07281 66 4YZ -0.13857 -0.18336 -0.12820 -0.03935 -0.08348 67 8 H 1S -0.02412 -0.24029 -0.04451 -0.18984 0.06562 68 2S 0.15815 -0.32290 -0.17335 -0.22275 0.12634 69 9 C 1S 0.00352 0.03314 0.01577 -0.01336 0.03623 70 2S -0.11469 0.38845 0.20413 -0.17966 0.45631 71 2PX 0.07001 -0.03217 -0.05648 -0.09618 -0.00776 72 2PY -0.07356 -0.02903 -0.01033 0.04528 -0.07830 73 2PZ 0.04552 -0.03214 0.00603 0.05143 0.04419 74 3S -0.30160 -1.21816 -0.52120 0.88484 -2.30663 75 3PX -0.04686 0.26532 0.23765 -0.04797 0.35546 76 3PY -0.07056 -0.05374 0.12660 0.23105 0.02681 77 3PZ -0.16043 -0.32891 -0.15357 0.14686 0.25808 78 4XX 0.05482 -0.19892 -0.00880 -0.05595 -0.03925 79 4YY -0.05397 0.20155 0.01901 -0.00392 0.06814 80 4ZZ 0.00681 0.03586 0.01411 0.05404 -0.00589 81 4XY 0.03514 -0.03491 0.02774 0.13540 0.05158 82 4XZ -0.06339 0.19534 -0.03712 -0.05821 0.03348 83 4YZ -0.08466 0.17026 0.01873 0.15773 -0.02868 84 10 H 1S 0.02555 0.12219 0.02468 -0.05448 0.07929 85 2S 0.06269 0.09192 -0.00490 -0.14051 0.19872 86 11 H 1S -0.02720 0.16914 0.10068 -0.00142 0.13343 87 2S 0.02034 0.16215 0.18077 -0.01087 0.27918 88 12 C 1S 0.00352 0.03314 -0.01577 -0.01336 -0.03623 89 2S -0.11469 0.38845 -0.20413 -0.17966 -0.45631 90 2PX 0.07001 -0.03217 0.05648 -0.09618 0.00776 91 2PY -0.07356 -0.02903 0.01033 0.04528 0.07830 92 2PZ -0.04552 0.03214 0.00603 -0.05143 0.04419 93 3S -0.30160 -1.21816 0.52120 0.88484 2.30663 94 3PX -0.04686 0.26532 -0.23765 -0.04797 -0.35546 95 3PY -0.07056 -0.05374 -0.12660 0.23105 -0.02681 96 3PZ 0.16043 0.32891 -0.15357 -0.14686 0.25808 97 4XX 0.05482 -0.19892 0.00880 -0.05595 0.03925 98 4YY -0.05397 0.20155 -0.01901 -0.00392 -0.06814 99 4ZZ 0.00681 0.03586 -0.01411 0.05404 0.00589 100 4XY 0.03514 -0.03491 -0.02774 0.13540 -0.05158 101 4XZ 0.06339 -0.19534 -0.03712 0.05821 0.03348 102 4YZ 0.08466 -0.17026 0.01873 -0.15773 -0.02868 103 13 H 1S 0.02555 0.12219 -0.02468 -0.05448 -0.07929 104 2S 0.06269 0.09192 0.00490 -0.14051 -0.19872 105 14 H 1S -0.02720 0.16914 -0.10068 -0.00142 -0.13343 106 2S 0.02034 0.16215 -0.18077 -0.01087 -0.27918 107 15 C 1S -0.01052 -0.02738 0.00000 -0.02247 0.00000 108 2S -0.19060 -0.35430 0.00000 -0.27295 0.00000 109 2PX 0.03037 0.03280 0.00000 0.03926 0.00000 110 2PY 0.00545 -0.03572 0.00000 -0.02009 0.00000 111 2PZ 0.00000 0.00000 0.11155 0.00000 0.10505 112 3S 0.72402 1.57287 0.00000 1.26132 0.00000 113 3PX -0.30829 -0.08602 0.00000 -0.16488 0.00000 114 3PY -0.29732 -0.24151 0.00000 -0.27753 0.00000 115 3PZ 0.00000 0.00000 0.38332 0.00000 0.20264 116 4XX -0.08913 -0.02027 0.00000 -0.01480 0.00000 117 4YY 0.03052 -0.01189 0.00000 0.00900 0.00000 118 4ZZ 0.05465 0.04020 0.00000 0.01872 0.00000 119 4XY 0.06496 -0.01299 0.00000 -0.01880 0.00000 120 4XZ 0.00000 0.00000 -0.45727 0.00000 0.21592 121 4YZ 0.00000 0.00000 -0.23509 0.00000 0.06810 122 16 C 1S 0.00940 0.01923 -0.00280 0.01316 0.01257 123 2S 0.16084 0.27589 -0.12810 0.33376 -0.03088 124 2PX -0.07025 -0.06902 0.05208 -0.06969 -0.04361 125 2PY -0.10339 -0.06926 0.01694 -0.10648 0.04723 126 2PZ -0.01876 -0.00381 -0.04242 0.03989 -0.00232 127 3S -0.41485 -0.81532 1.20976 -0.77921 0.89360 128 3PX 0.12803 0.24055 -0.70329 0.15197 -0.30010 129 3PY 0.04828 -0.02193 0.33487 0.07995 1.05645 130 3PZ -0.07512 -0.27847 -0.99038 -0.31493 0.25636 131 4XX 0.12274 -0.08195 0.08175 -0.09642 0.08961 132 4YY -0.18095 0.01186 -0.06941 0.01372 -0.00223 133 4ZZ 0.04358 0.05875 0.01657 0.05108 -0.00542 134 4XY -0.09082 0.02209 0.01314 -0.01928 -0.01456 135 4XZ -0.20767 0.03234 0.03883 0.04748 -0.03626 136 4YZ -0.25755 -0.01938 0.04610 -0.00806 -0.00906 137 17 C 1S 0.00940 0.01923 0.00280 0.01316 -0.01257 138 2S 0.16084 0.27589 0.12810 0.33376 0.03088 139 2PX -0.07025 -0.06902 -0.05208 -0.06969 0.04361 140 2PY -0.10339 -0.06926 -0.01694 -0.10648 -0.04723 141 2PZ 0.01876 0.00381 -0.04242 -0.03989 -0.00232 142 3S -0.41485 -0.81532 -1.20976 -0.77921 -0.89360 143 3PX 0.12803 0.24055 0.70329 0.15197 0.30010 144 3PY 0.04828 -0.02193 -0.33487 0.07995 -1.05645 145 3PZ 0.07512 0.27847 -0.99038 0.31493 0.25636 146 4XX 0.12274 -0.08195 -0.08175 -0.09642 -0.08961 147 4YY -0.18095 0.01186 0.06941 0.01372 0.00223 148 4ZZ 0.04358 0.05875 -0.01657 0.05108 0.00542 149 4XY -0.09082 0.02209 -0.01314 -0.01928 0.01456 150 4XZ 0.20767 -0.03234 0.03883 -0.04748 -0.03626 151 4YZ 0.25755 0.01938 0.04610 0.00806 -0.00906 152 18 H 1S 0.02376 -0.11264 0.00000 -0.07462 0.00000 153 2S 0.02666 -0.10826 0.00000 -0.02882 0.00000 154 19 H 1S 0.06385 0.13125 0.18105 0.10264 -0.01976 155 2S -0.01689 0.03524 0.29861 0.14024 -0.07202 156 20 H 1S 0.06385 0.13125 -0.18105 0.10264 0.01976 157 2S -0.01689 0.03524 -0.29861 0.14024 0.07202 158 21 H 1S -0.08119 -0.15993 0.00000 -0.15874 0.00000 159 2S -0.17394 -0.25742 0.00000 -0.22700 0.00000 160 22 O 1S -0.00035 0.00209 -0.02347 0.00648 -0.05015 161 2S 0.02719 0.05460 -0.35218 0.12001 -0.92067 162 2PX -0.10088 -0.06325 0.09477 -0.06289 -0.11092 163 2PY -0.00326 0.07254 -0.02432 0.02800 0.09152 164 2PZ 0.02785 0.06624 -0.11382 0.04324 -0.14998 165 3S -0.09078 -0.14602 1.13608 -0.31219 2.50771 166 3PX 0.37407 0.27390 -0.29441 0.23740 0.52218 167 3PY -0.10232 -0.45871 0.01284 -0.28629 -0.39456 168 3PZ -0.13804 -0.28388 0.45161 -0.26365 0.50047 169 4XX -0.18456 0.07026 -0.08327 0.08717 0.02110 170 4YY 0.16964 -0.02409 -0.02115 -0.02795 -0.35081 171 4ZZ 0.02401 -0.00744 -0.17668 0.02932 -0.34547 172 4XY 0.04291 -0.02506 0.15594 -0.04488 0.13233 173 4XZ -0.10330 0.01749 0.29786 0.03488 -0.18484 174 4YZ -0.06183 0.05499 0.10300 0.04256 -0.03625 175 23 O 1S -0.00035 0.00209 0.02347 0.00648 0.05015 176 2S 0.02719 0.05460 0.35218 0.12001 0.92067 177 2PX -0.10088 -0.06325 -0.09477 -0.06289 0.11092 178 2PY -0.00326 0.07254 0.02432 0.02800 -0.09152 179 2PZ -0.02785 -0.06624 -0.11382 -0.04324 -0.14998 180 3S -0.09078 -0.14602 -1.13608 -0.31219 -2.50771 181 3PX 0.37407 0.27390 0.29441 0.23740 -0.52218 182 3PY -0.10232 -0.45871 -0.01284 -0.28629 0.39456 183 3PZ 0.13804 0.28388 0.45161 0.26365 0.50047 184 4XX -0.18456 0.07026 0.08327 0.08717 -0.02110 185 4YY 0.16964 -0.02409 0.02115 -0.02795 0.35081 186 4ZZ 0.02401 -0.00744 0.17668 0.02932 0.34547 187 4XY 0.04291 -0.02506 -0.15594 -0.04488 -0.13233 188 4XZ 0.10330 -0.01749 0.29786 -0.03488 -0.18484 189 4YZ 0.06183 -0.05499 0.10300 -0.04256 -0.03625 126 127 128 129 130 V V V V V Eigenvalues -- 1.58412 1.62898 1.64408 1.67975 1.73246 1 1 C 1S -0.05600 -0.00149 -0.03656 0.02160 -0.01405 2 2S -0.71922 0.05962 -0.54486 0.14624 -0.12232 3 2PX -0.08751 0.10286 -0.06340 -0.00048 0.03760 4 2PY -0.06373 -0.06380 -0.03481 0.07052 -0.00258 5 2PZ 0.01489 0.02048 0.01494 -0.02113 -0.09586 6 3S 2.36924 -1.38501 3.02877 -0.58693 0.45495 7 3PX 0.79602 0.09244 0.02281 -0.20432 0.02629 8 3PY 0.06861 0.14271 0.02352 0.08776 -0.07121 9 3PZ -0.03146 -1.04022 0.96432 0.45621 0.74411 10 4XX -0.07262 -0.14079 0.16994 0.09677 -0.03436 11 4YY 0.09342 0.13616 -0.09541 0.02999 0.01169 12 4ZZ -0.07411 -0.01161 -0.06451 -0.09215 0.01317 13 4XY 0.06437 -0.16384 0.22862 0.04361 0.05371 14 4XZ -0.11109 0.04834 0.01790 0.06228 -0.16048 15 4YZ -0.16168 0.11947 -0.11190 -0.02552 0.08322 16 2 H 1S -0.29104 -0.08852 -0.05405 0.24713 0.06026 17 2S -0.27495 -0.25822 0.03604 0.26000 0.32723 18 3 C 1S -0.00060 -0.02159 0.02048 0.00959 -0.00547 19 2S 0.04579 -0.48675 0.38933 0.08350 -0.06782 20 2PX 0.00600 -0.11270 0.08269 0.04944 -0.11188 21 2PY 0.03392 0.00536 0.01783 0.04106 0.06339 22 2PZ 0.00407 -0.02633 0.00995 0.02515 0.09800 23 3S -0.09938 2.72247 -2.47005 -0.21958 0.02433 24 3PX -0.21765 1.93310 -1.67368 -0.14644 -0.17823 25 3PY -0.00480 -0.85698 0.57649 -0.06389 0.08473 26 3PZ -0.06273 1.27715 -0.54017 -0.09891 -0.34399 27 4XX -0.05568 0.05234 -0.12346 -0.19004 0.04829 28 4YY 0.01880 -0.01237 0.10250 0.12553 0.09063 29 4ZZ 0.03278 -0.00943 0.01716 0.06427 -0.12717 30 4XY -0.10112 0.14824 -0.17420 -0.11081 -0.20233 31 4XZ 0.02187 0.03327 -0.02884 -0.09153 -0.02986 32 4YZ -0.03345 -0.07335 0.08492 -0.01838 -0.08632 33 4 H 1S -0.06985 0.32723 -0.15580 0.06299 -0.20929 34 2S -0.06489 0.66253 -0.41820 -0.04251 -0.09362 35 5 C 1S -0.00060 0.02159 -0.02048 0.00959 -0.00547 36 2S 0.04579 0.48675 -0.38933 0.08350 -0.06782 37 2PX 0.00600 0.11270 -0.08269 0.04944 -0.11188 38 2PY 0.03392 -0.00536 -0.01783 0.04106 0.06339 39 2PZ -0.00407 -0.02633 0.00995 -0.02515 -0.09800 40 3S -0.09938 -2.72247 2.47005 -0.21958 0.02433 41 3PX -0.21765 -1.93310 1.67368 -0.14644 -0.17823 42 3PY -0.00480 0.85698 -0.57649 -0.06389 0.08473 43 3PZ 0.06273 1.27715 -0.54017 0.09891 0.34399 44 4XX -0.05568 -0.05234 0.12346 -0.19004 0.04829 45 4YY 0.01880 0.01237 -0.10250 0.12553 0.09063 46 4ZZ 0.03278 0.00943 -0.01716 0.06427 -0.12717 47 4XY -0.10112 -0.14824 0.17420 -0.11081 -0.20233 48 4XZ -0.02187 0.03327 -0.02884 0.09153 0.02986 49 4YZ 0.03345 -0.07335 0.08492 0.01838 0.08632 50 6 H 1S -0.06985 -0.32723 0.15580 0.06299 -0.20929 51 2S -0.06489 -0.66253 0.41820 -0.04251 -0.09362 52 7 C 1S -0.05600 0.00149 0.03656 0.02160 -0.01405 53 2S -0.71922 -0.05962 0.54486 0.14624 -0.12232 54 2PX -0.08751 -0.10286 0.06340 -0.00048 0.03760 55 2PY -0.06373 0.06380 0.03481 0.07052 -0.00258 56 2PZ -0.01489 0.02048 0.01494 0.02113 0.09586 57 3S 2.36924 1.38501 -3.02877 -0.58693 0.45495 58 3PX 0.79602 -0.09244 -0.02281 -0.20432 0.02629 59 3PY 0.06861 -0.14271 -0.02352 0.08776 -0.07121 60 3PZ 0.03146 -1.04022 0.96432 -0.45621 -0.74411 61 4XX -0.07262 0.14079 -0.16994 0.09677 -0.03436 62 4YY 0.09342 -0.13616 0.09541 0.02999 0.01169 63 4ZZ -0.07411 0.01161 0.06451 -0.09215 0.01317 64 4XY 0.06437 0.16384 -0.22862 0.04361 0.05371 65 4XZ 0.11109 0.04834 0.01790 -0.06228 0.16048 66 4YZ 0.16168 0.11947 -0.11190 0.02552 -0.08322 67 8 H 1S -0.29104 0.08852 0.05405 0.24713 0.06026 68 2S -0.27495 0.25822 -0.03604 0.26000 0.32723 69 9 C 1S 0.02932 -0.01381 -0.03126 -0.01085 0.01264 70 2S 0.34057 -0.17132 -0.39362 -0.13473 0.14425 71 2PX 0.01443 0.08037 -0.02479 -0.02396 -0.07938 72 2PY -0.06271 0.00324 0.01368 0.00122 0.05946 73 2PZ -0.00891 0.01624 -0.02861 -0.06722 0.04611 74 3S -1.52520 -0.04156 2.13386 0.56186 -0.49548 75 3PX 0.20576 -0.32642 -0.07618 -0.02785 0.27862 76 3PY -0.34022 -0.52581 0.51544 0.03124 -0.18386 77 3PZ -0.44501 0.04200 -0.31586 0.34556 -0.00051 78 4XX 0.14080 0.01802 0.00710 0.02353 -0.11004 79 4YY -0.11338 -0.01158 -0.02938 -0.00062 -0.07466 80 4ZZ 0.00911 -0.01785 0.01855 -0.03724 0.19555 81 4XY -0.04410 0.03696 -0.03747 0.11653 0.20821 82 4XZ -0.02309 0.05949 -0.10126 -0.19868 -0.05975 83 4YZ -0.23737 -0.01244 0.01324 0.14294 0.13317 84 10 H 1S 0.14525 0.03886 -0.18399 -0.00303 0.05814 85 2S 0.06355 0.12573 -0.15296 -0.12011 -0.08445 86 11 H 1S 0.06025 -0.18504 -0.02850 -0.06304 0.06074 87 2S 0.16023 -0.21092 -0.02986 -0.07903 0.02387 88 12 C 1S 0.02932 0.01381 0.03126 -0.01085 0.01264 89 2S 0.34057 0.17132 0.39362 -0.13473 0.14425 90 2PX 0.01443 -0.08037 0.02479 -0.02396 -0.07938 91 2PY -0.06271 -0.00324 -0.01368 0.00122 0.05946 92 2PZ 0.00891 0.01624 -0.02861 0.06722 -0.04611 93 3S -1.52520 0.04156 -2.13386 0.56186 -0.49548 94 3PX 0.20576 0.32642 0.07618 -0.02785 0.27862 95 3PY -0.34022 0.52581 -0.51544 0.03124 -0.18386 96 3PZ 0.44501 0.04200 -0.31586 -0.34556 0.00051 97 4XX 0.14080 -0.01802 -0.00710 0.02353 -0.11004 98 4YY -0.11338 0.01158 0.02938 -0.00062 -0.07466 99 4ZZ 0.00911 0.01785 -0.01855 -0.03724 0.19555 100 4XY -0.04410 -0.03696 0.03747 0.11653 0.20821 101 4XZ 0.02309 0.05949 -0.10126 0.19868 0.05975 102 4YZ 0.23737 -0.01244 0.01324 -0.14294 -0.13317 103 13 H 1S 0.14525 -0.03886 0.18399 -0.00303 0.05814 104 2S 0.06355 -0.12573 0.15296 -0.12011 -0.08445 105 14 H 1S 0.06025 0.18504 0.02850 -0.06304 0.06074 106 2S 0.16023 0.21092 0.02986 -0.07903 0.02387 107 15 C 1S -0.04643 0.00000 0.00000 -0.03927 0.02828 108 2S -0.53514 0.00000 0.00000 -0.51800 0.45802 109 2PX 0.04868 0.00000 0.00000 0.08681 -0.00220 110 2PY -0.09180 0.00000 0.00000 -0.11902 0.03052 111 2PZ 0.00000 -0.04583 -0.14155 0.00000 0.00000 112 3S 2.74935 0.00000 0.00000 2.87758 -1.93106 113 3PX -0.07331 0.00000 0.00000 -0.25129 -0.35506 114 3PY -0.45521 0.00000 0.00000 -0.75733 0.55784 115 3PZ 0.00000 -0.22057 -0.48677 0.00000 0.00000 116 4XX -0.05336 0.00000 0.00000 -0.10383 0.13778 117 4YY -0.01607 0.00000 0.00000 -0.07953 -0.06671 118 4ZZ 0.11196 0.00000 0.00000 0.20615 -0.07569 119 4XY 0.07378 0.00000 0.00000 -0.02857 0.16597 120 4XZ 0.00000 -0.10849 0.09370 0.00000 0.00000 121 4YZ 0.00000 0.02173 0.16968 0.00000 0.00000 122 16 C 1S 0.04066 -0.00845 -0.02734 0.00902 0.01833 123 2S 0.52704 -0.22199 -0.21640 -0.04859 0.22449 124 2PX -0.01392 0.10761 -0.02679 0.00430 -0.04734 125 2PY -0.01804 0.09470 0.05089 0.00763 -0.06141 126 2PZ 0.07980 -0.01181 -0.09690 0.05755 -0.08126 127 3S -2.00432 0.73797 0.54087 -0.26940 -0.77367 128 3PX 0.23820 -0.08415 0.66871 -0.34560 0.28509 129 3PY -0.05192 -0.04262 -0.48808 0.07970 -0.16821 130 3PZ -0.96006 -0.15169 0.97661 -0.43105 -0.08365 131 4XX 0.10219 0.25187 0.09965 -0.07163 0.01777 132 4YY -0.07797 -0.23524 -0.16370 0.13946 0.05908 133 4ZZ 0.00154 -0.01018 0.00341 -0.02884 -0.03146 134 4XY 0.07980 -0.00444 -0.10579 0.15821 0.14884 135 4XZ 0.10897 -0.08457 -0.11828 -0.13202 -0.05632 136 4YZ 0.10240 0.03037 0.07163 -0.24320 -0.13858 137 17 C 1S 0.04066 0.00845 0.02734 0.00902 0.01833 138 2S 0.52704 0.22199 0.21640 -0.04859 0.22449 139 2PX -0.01392 -0.10761 0.02679 0.00430 -0.04734 140 2PY -0.01804 -0.09470 -0.05089 0.00763 -0.06141 141 2PZ -0.07980 -0.01181 -0.09690 -0.05755 0.08126 142 3S -2.00432 -0.73797 -0.54087 -0.26940 -0.77367 143 3PX 0.23820 0.08415 -0.66871 -0.34560 0.28509 144 3PY -0.05192 0.04262 0.48808 0.07970 -0.16821 145 3PZ 0.96006 -0.15169 0.97661 0.43105 0.08365 146 4XX 0.10219 -0.25187 -0.09965 -0.07163 0.01777 147 4YY -0.07797 0.23524 0.16370 0.13946 0.05908 148 4ZZ 0.00154 0.01018 -0.00341 -0.02884 -0.03146 149 4XY 0.07980 0.00444 0.10579 0.15821 0.14884 150 4XZ -0.10897 -0.08457 -0.11828 0.13202 0.05632 151 4YZ -0.10240 0.03037 0.07163 0.24320 0.13858 152 18 H 1S -0.23813 0.00000 0.00000 -0.08392 0.08221 153 2S -0.20605 0.00000 0.00000 -0.06583 0.19707 154 19 H 1S 0.27287 -0.11781 -0.34744 0.22639 0.09190 155 2S 0.37667 0.01269 -0.64725 0.30349 0.03786 156 20 H 1S 0.27287 0.11781 0.34744 0.22639 0.09190 157 2S 0.37667 -0.01269 0.64725 0.30349 0.03786 158 21 H 1S -0.25239 0.00000 0.00000 -0.26948 0.06831 159 2S -0.34882 0.00000 0.00000 -0.46006 0.09345 160 22 O 1S 0.00413 0.00372 0.00929 0.04057 -0.04798 161 2S 0.02547 0.00707 0.04951 0.59351 -0.58805 162 2PX -0.16763 -0.06127 -0.08891 -0.04744 -0.02372 163 2PY 0.15428 -0.00058 0.04814 0.00241 -0.00421 164 2PZ 0.13995 -0.03820 -0.00204 0.14682 -0.00916 165 3S -0.08024 -0.02997 -0.34910 -1.93972 2.11603 166 3PX 0.67206 0.07620 0.31512 0.34386 0.17279 167 3PY -0.89333 -0.17051 -0.36399 -0.33542 -0.07039 168 3PZ -0.64918 -0.01061 -0.26593 -0.87775 0.54074 169 4XX 0.04481 0.18973 0.14451 0.09034 0.02482 170 4YY 0.02998 -0.25992 -0.26336 0.16602 -0.14364 171 4ZZ -0.05164 0.08071 0.18169 0.18387 -0.29627 172 4XY 0.02911 -0.04049 0.00409 -0.08157 0.22985 173 4XZ -0.07747 0.23874 0.04670 0.04701 -0.02480 174 4YZ 0.03617 0.10587 0.01059 0.15154 0.00918 175 23 O 1S 0.00413 -0.00372 -0.00929 0.04057 -0.04798 176 2S 0.02547 -0.00707 -0.04951 0.59351 -0.58805 177 2PX -0.16763 0.06127 0.08891 -0.04744 -0.02372 178 2PY 0.15428 0.00058 -0.04814 0.00241 -0.00421 179 2PZ -0.13995 -0.03820 -0.00204 -0.14682 0.00916 180 3S -0.08024 0.02997 0.34910 -1.93972 2.11603 181 3PX 0.67206 -0.07620 -0.31512 0.34386 0.17279 182 3PY -0.89333 0.17051 0.36399 -0.33542 -0.07039 183 3PZ 0.64918 -0.01061 -0.26593 0.87775 -0.54074 184 4XX 0.04481 -0.18973 -0.14451 0.09034 0.02482 185 4YY 0.02998 0.25992 0.26336 0.16602 -0.14364 186 4ZZ -0.05164 -0.08071 -0.18169 0.18387 -0.29627 187 4XY 0.02911 0.04049 -0.00409 -0.08157 0.22985 188 4XZ 0.07747 0.23874 0.04670 -0.04701 0.02480 189 4YZ -0.03617 0.10587 0.01059 -0.15154 -0.00918 131 132 133 134 135 V V V V V Eigenvalues -- 1.74684 1.75979 1.79221 1.85800 1.87086 1 1 C 1S 0.02758 -0.00161 -0.00856 0.00400 0.00633 2 2S 0.50683 -0.31149 -0.28790 -0.12714 0.07774 3 2PX 0.13706 -0.19057 -0.03786 -0.05339 -0.03724 4 2PY -0.02869 0.12855 -0.01927 -0.03716 -0.05604 5 2PZ 0.13566 -0.10984 -0.10710 -0.05723 0.05501 6 3S -0.90722 0.57763 0.84762 -0.51204 -0.12394 7 3PX 0.75391 0.27242 -0.06194 0.55126 -0.11908 8 3PY -0.59697 -0.21075 -0.13607 0.30375 0.29127 9 3PZ -0.60182 0.50045 1.03556 -0.60043 0.09716 10 4XX -0.06475 0.02217 -0.02835 0.18714 0.02751 11 4YY 0.08686 -0.01744 0.03356 -0.31117 0.15380 12 4ZZ 0.02220 0.01360 0.03353 0.12840 -0.11022 13 4XY 0.03299 -0.10308 0.05333 -0.12174 0.16771 14 4XZ 0.05004 0.17128 -0.10769 0.39388 0.14881 15 4YZ -0.10256 -0.19856 -0.01987 0.11428 0.17310 16 2 H 1S -0.07132 0.01556 0.13115 -0.16108 0.12813 17 2S -0.11393 0.14263 0.29864 -0.17101 0.05954 18 3 C 1S -0.01711 -0.00410 0.00507 -0.01770 0.01321 19 2S -0.11566 -0.13925 0.03858 -0.01745 0.13343 20 2PX 0.05632 -0.04239 -0.09034 0.05772 0.08588 21 2PY 0.01690 -0.00710 0.06269 -0.04295 -0.03977 22 2PZ 0.02512 -0.09387 0.10510 0.10323 0.00092 23 3S 1.47929 0.04820 -0.30076 1.31330 -0.41016 24 3PX 0.93719 -0.13480 -0.47331 0.65213 -0.07497 25 3PY -0.20215 0.11744 0.17584 -0.30593 -0.02990 26 3PZ -0.12625 0.01367 -0.40561 0.53377 0.15348 27 4XX -0.05554 -0.03615 0.03453 -0.02412 -0.16865 28 4YY 0.06268 -0.10232 0.04181 -0.07347 0.26280 29 4ZZ 0.01056 0.14249 -0.04184 0.13176 -0.03424 30 4XY -0.01730 -0.00706 -0.18045 0.11432 0.19652 31 4XZ -0.00319 0.15732 0.05021 -0.03161 -0.03473 32 4YZ 0.04595 -0.02462 -0.16090 -0.02947 0.04697 33 4 H 1S 0.04270 -0.12973 -0.27884 0.15679 0.20264 34 2S 0.15349 -0.03028 -0.18362 0.22009 0.02951 35 5 C 1S 0.01711 -0.00410 0.00507 0.01770 0.01321 36 2S 0.11566 -0.13925 0.03858 0.01745 0.13343 37 2PX -0.05632 -0.04239 -0.09034 -0.05772 0.08588 38 2PY -0.01690 -0.00710 0.06269 0.04295 -0.03977 39 2PZ 0.02512 0.09387 -0.10510 0.10323 -0.00092 40 3S -1.47929 0.04820 -0.30076 -1.31330 -0.41016 41 3PX -0.93719 -0.13480 -0.47331 -0.65213 -0.07497 42 3PY 0.20215 0.11744 0.17584 0.30593 -0.02990 43 3PZ -0.12625 -0.01367 0.40561 0.53377 -0.15348 44 4XX 0.05554 -0.03615 0.03453 0.02412 -0.16865 45 4YY -0.06268 -0.10232 0.04181 0.07347 0.26280 46 4ZZ -0.01056 0.14249 -0.04184 -0.13176 -0.03424 47 4XY 0.01730 -0.00706 -0.18045 -0.11432 0.19652 48 4XZ -0.00319 -0.15732 -0.05021 -0.03161 0.03473 49 4YZ 0.04595 0.02462 0.16090 -0.02947 -0.04697 50 6 H 1S -0.04270 -0.12973 -0.27884 -0.15679 0.20264 51 2S -0.15349 -0.03028 -0.18362 -0.22009 0.02951 52 7 C 1S -0.02758 -0.00161 -0.00856 -0.00400 0.00633 53 2S -0.50683 -0.31149 -0.28790 0.12714 0.07774 54 2PX -0.13706 -0.19057 -0.03786 0.05339 -0.03724 55 2PY 0.02869 0.12855 -0.01927 0.03716 -0.05604 56 2PZ 0.13566 0.10984 0.10710 -0.05723 -0.05501 57 3S 0.90722 0.57763 0.84762 0.51204 -0.12394 58 3PX -0.75391 0.27242 -0.06194 -0.55126 -0.11908 59 3PY 0.59697 -0.21075 -0.13607 -0.30375 0.29127 60 3PZ -0.60182 -0.50045 -1.03556 -0.60043 -0.09716 61 4XX 0.06475 0.02217 -0.02835 -0.18714 0.02751 62 4YY -0.08686 -0.01744 0.03356 0.31117 0.15380 63 4ZZ -0.02220 0.01360 0.03353 -0.12840 -0.11022 64 4XY -0.03299 -0.10308 0.05333 0.12174 0.16771 65 4XZ 0.05004 -0.17128 0.10769 0.39388 -0.14881 66 4YZ -0.10256 0.19856 0.01987 0.11428 -0.17310 67 8 H 1S 0.07132 0.01556 0.13115 0.16108 0.12813 68 2S 0.11393 0.14263 0.29864 0.17101 0.05954 69 9 C 1S -0.11687 0.00449 0.00950 -0.01410 -0.01520 70 2S -1.49984 0.23615 0.15286 0.09643 -0.08478 71 2PX 0.03910 0.05326 -0.02550 -0.13113 -0.00296 72 2PY -0.18785 -0.05689 0.02575 -0.01530 -0.03134 73 2PZ -0.04729 -0.24760 -0.02928 -0.01916 -0.01978 74 3S 4.81180 -0.54605 -0.55311 -0.18661 0.43856 75 3PX -0.05083 0.07250 0.26666 1.21688 -0.09505 76 3PY 0.56801 -0.09781 -0.19402 0.70987 -0.01544 77 3PZ -0.93646 0.26721 0.12927 0.18639 0.18104 78 4XX -0.14964 0.17272 -0.09482 0.09053 0.02246 79 4YY 0.06485 0.10230 -0.01107 -0.15450 0.13298 80 4ZZ 0.02959 -0.29912 0.10354 0.04357 -0.12668 81 4XY 0.12834 -0.01807 0.20945 0.25920 0.14042 82 4XZ -0.01825 -0.27398 -0.09716 -0.24773 -0.00535 83 4YZ 0.12607 0.23929 0.20352 -0.07306 -0.09520 84 10 H 1S -0.40397 0.03245 0.01260 -0.32232 -0.07156 85 2S -0.36245 0.01715 -0.01065 -0.39736 -0.00904 86 11 H 1S -0.40031 0.02252 0.03404 0.16973 -0.21877 87 2S -0.15294 0.02425 0.01209 0.34451 -0.01576 88 12 C 1S 0.11687 0.00449 0.00950 0.01410 -0.01520 89 2S 1.49984 0.23615 0.15286 -0.09643 -0.08478 90 2PX -0.03910 0.05326 -0.02550 0.13113 -0.00296 91 2PY 0.18785 -0.05689 0.02575 0.01530 -0.03134 92 2PZ -0.04729 0.24760 0.02928 -0.01916 0.01978 93 3S -4.81180 -0.54605 -0.55311 0.18661 0.43856 94 3PX 0.05083 0.07250 0.26666 -1.21688 -0.09505 95 3PY -0.56801 -0.09781 -0.19402 -0.70987 -0.01544 96 3PZ -0.93646 -0.26721 -0.12927 0.18639 -0.18104 97 4XX 0.14964 0.17272 -0.09482 -0.09053 0.02246 98 4YY -0.06485 0.10230 -0.01107 0.15450 0.13298 99 4ZZ -0.02959 -0.29912 0.10354 -0.04357 -0.12668 100 4XY -0.12834 -0.01807 0.20945 -0.25920 0.14042 101 4XZ -0.01825 0.27398 0.09716 -0.24773 0.00535 102 4YZ 0.12607 -0.23929 -0.20352 -0.07306 0.09520 103 13 H 1S 0.40397 0.03245 0.01260 0.32232 -0.07156 104 2S 0.36245 0.01715 -0.01065 0.39736 -0.00904 105 14 H 1S 0.40031 0.02252 0.03404 -0.16973 -0.21877 106 2S 0.15294 0.02425 0.01209 -0.34451 -0.01576 107 15 C 1S 0.00000 0.01561 -0.03394 0.00000 -0.01128 108 2S 0.00000 0.25344 -0.49561 0.00000 -0.05483 109 2PX 0.00000 -0.03621 -0.02640 0.00000 0.00656 110 2PY 0.00000 0.02390 0.06419 0.00000 0.05200 111 2PZ 0.04439 0.00000 0.00000 0.01421 0.00000 112 3S 0.00000 -1.19706 1.45731 0.00000 0.11963 113 3PX 0.00000 0.03199 0.66795 0.00000 0.36424 114 3PY 0.00000 0.39412 -0.40098 0.00000 0.05745 115 3PZ 0.05368 0.00000 0.00000 0.01814 0.00000 116 4XX 0.00000 0.06946 -0.12668 0.00000 0.06383 117 4YY 0.00000 0.01832 0.27121 0.00000 0.31746 118 4ZZ 0.00000 -0.10127 -0.13618 0.00000 -0.36034 119 4XY 0.00000 0.03445 -0.14751 0.00000 0.01374 120 4XZ 0.01354 0.00000 0.00000 0.03401 0.00000 121 4YZ 0.02583 0.00000 0.00000 0.00472 0.00000 122 16 C 1S 0.03854 0.00796 0.00716 -0.00382 0.01154 123 2S 0.55599 0.11251 0.08805 0.02301 0.31134 124 2PX 0.05750 -0.03556 0.01153 0.02131 -0.14162 125 2PY -0.15485 -0.00020 0.10889 -0.03033 0.05040 126 2PZ 0.04912 -0.05796 -0.01448 0.00059 0.03025 127 3S -1.88104 -0.21844 0.24299 0.10262 -0.43644 128 3PX -0.78109 0.28069 0.07452 -0.45489 0.11343 129 3PY 1.14370 -0.09513 0.03563 0.33224 -0.02888 130 3PZ 0.39741 0.13678 0.36973 0.07284 -0.07422 131 4XX 0.01673 0.04895 0.06603 -0.00306 -0.00815 132 4YY 0.01413 -0.04513 -0.14412 0.00168 -0.14885 133 4ZZ -0.00744 0.00742 0.06349 -0.00631 0.10875 134 4XY -0.01698 -0.00116 -0.15232 -0.01284 0.13636 135 4XZ 0.13591 0.00434 -0.00240 0.03485 -0.18396 136 4YZ 0.03408 0.02092 0.21699 0.02314 0.11782 137 17 C 1S -0.03854 0.00796 0.00716 0.00382 0.01154 138 2S -0.55599 0.11251 0.08805 -0.02301 0.31134 139 2PX -0.05750 -0.03556 0.01153 -0.02131 -0.14162 140 2PY 0.15485 -0.00020 0.10889 0.03033 0.05040 141 2PZ 0.04912 0.05796 0.01448 0.00059 -0.03025 142 3S 1.88104 -0.21844 0.24299 -0.10262 -0.43644 143 3PX 0.78109 0.28069 0.07452 0.45489 0.11343 144 3PY -1.14370 -0.09513 0.03563 -0.33224 -0.02888 145 3PZ 0.39741 -0.13678 -0.36973 0.07284 0.07422 146 4XX -0.01673 0.04895 0.06603 0.00306 -0.00815 147 4YY -0.01413 -0.04513 -0.14412 -0.00168 -0.14885 148 4ZZ 0.00744 0.00742 0.06349 0.00631 0.10875 149 4XY 0.01698 -0.00116 -0.15232 0.01284 0.13636 150 4XZ 0.13591 -0.00434 0.00240 0.03485 0.18396 151 4YZ 0.03408 -0.02092 -0.21699 0.02314 -0.11782 152 18 H 1S 0.00000 0.03140 -0.22511 0.00000 -0.27412 153 2S 0.00000 0.02023 -0.23214 0.00000 -0.06019 154 19 H 1S 0.25694 -0.02463 -0.12266 0.04772 0.19785 155 2S 0.50227 -0.15860 -0.11312 0.14889 -0.00212 156 20 H 1S -0.25694 -0.02463 -0.12266 -0.04772 0.19785 157 2S -0.50227 -0.15860 -0.11312 -0.14889 -0.00212 158 21 H 1S 0.00000 0.08497 0.03392 0.00000 0.02161 159 2S 0.00000 0.15233 0.08426 0.00000 0.12591 160 22 O 1S -0.01116 -0.02493 0.02562 -0.00808 -0.00434 161 2S -0.20878 -0.36521 0.30827 -0.10255 -0.00585 162 2PX -0.01764 0.01433 0.04654 -0.00652 0.04530 163 2PY 0.00672 0.02729 0.04505 -0.00524 0.02904 164 2PZ 0.02174 -0.02695 -0.05005 0.00547 0.03786 165 3S 0.73832 1.22199 -1.17128 0.46652 0.14174 166 3PX 0.10658 -0.05568 -0.26249 0.08073 -0.13655 167 3PY -0.06991 -0.01725 0.01326 -0.09005 -0.00320 168 3PZ 0.01182 0.38181 -0.16782 0.03767 0.01403 169 4XX -0.01855 -0.03023 -0.11710 -0.01197 0.13928 170 4YY -0.02142 -0.07611 0.07616 -0.00468 -0.12426 171 4ZZ -0.09764 -0.13744 0.23735 -0.04832 -0.00369 172 4XY 0.01874 0.11754 -0.15218 0.01493 0.07303 173 4XZ -0.04699 -0.02193 -0.05540 -0.01834 -0.08362 174 4YZ 0.04182 -0.04063 -0.16059 -0.00205 -0.08487 175 23 O 1S 0.01116 -0.02493 0.02562 0.00808 -0.00434 176 2S 0.20878 -0.36521 0.30827 0.10255 -0.00585 177 2PX 0.01764 0.01433 0.04654 0.00652 0.04530 178 2PY -0.00672 0.02729 0.04505 0.00524 0.02904 179 2PZ 0.02174 0.02695 0.05005 0.00547 -0.03786 180 3S -0.73832 1.22199 -1.17128 -0.46652 0.14174 181 3PX -0.10658 -0.05568 -0.26249 -0.08073 -0.13655 182 3PY 0.06991 -0.01725 0.01326 0.09005 -0.00320 183 3PZ 0.01182 -0.38181 0.16782 0.03767 -0.01403 184 4XX 0.01855 -0.03023 -0.11710 0.01197 0.13928 185 4YY 0.02142 -0.07611 0.07616 0.00468 -0.12426 186 4ZZ 0.09764 -0.13744 0.23735 0.04832 -0.00369 187 4XY -0.01874 0.11754 -0.15218 -0.01493 0.07303 188 4XZ -0.04699 0.02193 0.05540 -0.01834 0.08362 189 4YZ 0.04182 0.04063 0.16059 -0.00205 0.08487 136 137 138 139 140 V V V V V Eigenvalues -- 1.89386 1.89863 1.94417 1.96129 1.96314 1 1 C 1S 0.00690 0.00068 -0.00367 -0.03408 -0.00098 2 2S 0.12292 -0.05080 -0.03555 -0.51742 -0.26542 3 2PX -0.01191 0.03468 -0.09708 -0.04057 0.05911 4 2PY -0.02196 0.00848 -0.01685 -0.02767 0.01681 5 2PZ 0.07396 0.02273 0.07933 -0.13161 -0.09196 6 3S -0.37366 -0.19385 0.29506 1.65321 0.42480 7 3PX 0.15714 0.23024 0.29335 0.07681 -0.09667 8 3PY 0.07920 -0.02868 0.11720 0.03668 -0.05229 9 3PZ -0.10648 -0.38735 0.24217 -0.20736 0.16726 10 4XX 0.14440 0.12014 0.10779 -0.26808 0.00752 11 4YY -0.01868 -0.15295 0.04388 -0.08345 0.01386 12 4ZZ -0.14073 -0.01445 -0.08327 0.40745 -0.04824 13 4XY 0.02693 -0.17947 0.06306 0.07102 -0.10246 14 4XZ -0.01874 0.02791 0.23088 -0.09975 -0.08671 15 4YZ 0.05837 -0.00348 0.18599 -0.09323 -0.06546 16 2 H 1S 0.13182 -0.03222 0.14782 -0.55425 0.00203 17 2S -0.04573 -0.15017 0.05675 -0.11564 0.02100 18 3 C 1S 0.00166 -0.00994 0.00565 -0.00069 0.00325 19 2S -0.05086 -0.28364 -0.13723 -0.03655 0.01376 20 2PX -0.03497 -0.03372 0.00281 0.02763 0.00989 21 2PY 0.01320 -0.01650 -0.02069 -0.00791 -0.03705 22 2PZ 0.06278 -0.08971 -0.09769 -0.19498 0.05757 23 3S 0.19914 0.52845 0.04008 0.05998 -0.21600 24 3PX 0.14804 0.28832 -0.10574 -0.43185 -0.00156 25 3PY -0.09105 -0.09352 0.01440 0.20084 0.02477 26 3PZ -0.13271 0.10895 0.09075 0.47236 -0.01614 27 4XX -0.05697 -0.05027 -0.26801 0.16836 0.06747 28 4YY 0.04533 -0.21416 0.06216 -0.09620 0.03105 29 4ZZ -0.00528 0.18714 0.21752 -0.04620 -0.08725 30 4XY -0.04297 -0.11155 0.00055 -0.01518 0.01821 31 4XZ -0.05736 -0.08717 0.07466 0.17602 -0.17975 32 4YZ 0.04519 0.09933 0.00843 -0.04601 0.10060 33 4 H 1S 0.04350 0.07881 0.02844 -0.20792 0.13266 34 2S -0.01308 0.02462 -0.03719 -0.00007 -0.01458 35 5 C 1S -0.00166 -0.00994 0.00565 0.00069 0.00325 36 2S 0.05086 -0.28364 -0.13723 0.03655 0.01376 37 2PX 0.03497 -0.03372 0.00281 -0.02763 0.00989 38 2PY -0.01320 -0.01650 -0.02069 0.00791 -0.03705 39 2PZ 0.06278 0.08971 0.09769 -0.19498 -0.05757 40 3S -0.19914 0.52845 0.04008 -0.05998 -0.21600 41 3PX -0.14804 0.28832 -0.10574 0.43185 -0.00156 42 3PY 0.09105 -0.09352 0.01440 -0.20084 0.02477 43 3PZ -0.13271 -0.10895 -0.09075 0.47236 0.01614 44 4XX 0.05697 -0.05027 -0.26801 -0.16836 0.06747 45 4YY -0.04533 -0.21416 0.06216 0.09620 0.03105 46 4ZZ 0.00528 0.18714 0.21752 0.04620 -0.08725 47 4XY 0.04297 -0.11155 0.00055 0.01518 0.01821 48 4XZ -0.05736 0.08717 -0.07466 0.17602 0.17975 49 4YZ 0.04519 -0.09933 -0.00843 -0.04601 -0.10060 50 6 H 1S -0.04350 0.07881 0.02844 0.20792 0.13266 51 2S 0.01308 0.02462 -0.03719 0.00007 -0.01458 52 7 C 1S -0.00690 0.00068 -0.00367 0.03408 -0.00098 53 2S -0.12292 -0.05080 -0.03555 0.51742 -0.26542 54 2PX 0.01191 0.03468 -0.09708 0.04057 0.05911 55 2PY 0.02196 0.00848 -0.01685 0.02767 0.01681 56 2PZ 0.07396 -0.02273 -0.07933 -0.13161 0.09196 57 3S 0.37366 -0.19385 0.29506 -1.65321 0.42480 58 3PX -0.15714 0.23024 0.29335 -0.07681 -0.09667 59 3PY -0.07920 -0.02868 0.11720 -0.03668 -0.05229 60 3PZ -0.10648 0.38735 -0.24217 -0.20736 -0.16726 61 4XX -0.14440 0.12014 0.10779 0.26808 0.00752 62 4YY 0.01868 -0.15295 0.04388 0.08345 0.01386 63 4ZZ 0.14073 -0.01445 -0.08327 -0.40745 -0.04824 64 4XY -0.02693 -0.17947 0.06306 -0.07102 -0.10246 65 4XZ -0.01874 -0.02791 -0.23088 -0.09975 0.08671 66 4YZ 0.05837 0.00348 -0.18599 -0.09323 0.06546 67 8 H 1S -0.13182 -0.03222 0.14782 0.55425 0.00203 68 2S 0.04573 -0.15017 0.05675 0.11564 0.02100 69 9 C 1S 0.00283 0.02389 0.02058 0.00050 0.00897 70 2S -0.04889 -0.16059 -0.09709 -0.02458 0.04218 71 2PX 0.01593 -0.00917 -0.00755 0.02553 0.02969 72 2PY -0.04456 -0.03746 -0.00142 0.02431 0.00030 73 2PZ 0.02905 0.10551 0.08810 -0.11235 -0.03850 74 3S -0.04180 -0.15579 -0.25091 0.14475 -0.21402 75 3PX 0.16307 -0.12665 -0.10533 -0.25039 0.03827 76 3PY 0.31776 0.04837 -0.27355 -0.24375 0.00480 77 3PZ -0.04641 -0.28966 -0.12862 0.58854 0.00606 78 4XX 0.04932 -0.09705 -0.13189 -0.05052 0.02358 79 4YY -0.01814 -0.18411 -0.13969 0.01132 -0.01551 80 4ZZ -0.02116 0.29148 0.29813 0.02044 -0.00633 81 4XY -0.07614 -0.17973 0.04152 0.11242 -0.11834 82 4XZ 0.00155 -0.14288 -0.21563 -0.17692 -0.00941 83 4YZ -0.13284 -0.06352 -0.10164 0.23521 0.08957 84 10 H 1S -0.06488 0.23223 0.24531 0.08356 0.03533 85 2S -0.02724 0.02896 0.01322 -0.05769 0.00046 86 11 H 1S 0.07071 0.14663 -0.02385 -0.07541 0.11040 87 2S 0.11783 0.00953 -0.08308 -0.23744 -0.00285 88 12 C 1S -0.00283 0.02389 0.02058 -0.00050 0.00897 89 2S 0.04889 -0.16059 -0.09709 0.02458 0.04218 90 2PX -0.01593 -0.00917 -0.00755 -0.02553 0.02969 91 2PY 0.04456 -0.03746 -0.00142 -0.02431 0.00030 92 2PZ 0.02905 -0.10551 -0.08810 -0.11235 0.03850 93 3S 0.04180 -0.15579 -0.25091 -0.14475 -0.21402 94 3PX -0.16307 -0.12665 -0.10533 0.25039 0.03827 95 3PY -0.31776 0.04837 -0.27355 0.24375 0.00480 96 3PZ -0.04641 0.28966 0.12862 0.58854 -0.00606 97 4XX -0.04932 -0.09705 -0.13189 0.05052 0.02358 98 4YY 0.01814 -0.18411 -0.13969 -0.01132 -0.01551 99 4ZZ 0.02116 0.29148 0.29813 -0.02044 -0.00633 100 4XY 0.07614 -0.17973 0.04152 -0.11242 -0.11834 101 4XZ 0.00155 0.14288 0.21563 -0.17692 0.00941 102 4YZ -0.13284 0.06352 0.10164 0.23521 -0.08957 103 13 H 1S 0.06488 0.23223 0.24531 -0.08356 0.03533 104 2S 0.02724 0.02896 0.01322 0.05769 0.00046 105 14 H 1S -0.07071 0.14663 -0.02385 0.07541 0.11040 106 2S -0.11783 0.00953 -0.08308 0.23744 -0.00285 107 15 C 1S 0.00000 -0.00264 0.00998 0.00000 0.01281 108 2S 0.00000 0.03876 0.06282 0.00000 0.03918 109 2PX 0.00000 -0.01382 -0.01105 0.00000 0.09069 110 2PY 0.00000 0.02464 0.01161 0.00000 0.06455 111 2PZ 0.09374 0.00000 0.00000 -0.08846 0.00000 112 3S 0.00000 -0.16762 -0.44683 0.00000 -0.36504 113 3PX 0.00000 0.11143 0.10789 0.00000 0.89918 114 3PY 0.00000 -0.06038 0.28156 0.00000 0.37921 115 3PZ 0.20593 0.00000 0.00000 0.06801 0.00000 116 4XX 0.00000 0.01507 -0.00070 0.00000 -0.29411 117 4YY 0.00000 0.25370 -0.15217 0.00000 0.17879 118 4ZZ 0.00000 -0.26707 0.14202 0.00000 0.08529 119 4XY 0.00000 -0.10343 0.10363 0.00000 0.29831 120 4XZ 0.03535 0.00000 0.00000 0.06404 0.00000 121 4YZ -0.06645 0.00000 0.00000 -0.18827 0.00000 122 16 C 1S -0.00193 0.00904 -0.00041 -0.01891 0.00035 123 2S -0.06778 -0.02349 0.08891 -0.27989 -0.05747 124 2PX 0.00029 -0.11504 0.06963 0.02113 0.00759 125 2PY 0.02193 0.09230 -0.06294 0.10903 0.04396 126 2PZ 0.21513 -0.01382 0.01752 -0.00043 0.14027 127 3S -0.34082 0.08640 -0.25470 0.78385 -0.00313 128 3PX 0.38898 -0.08163 0.28912 -0.08728 0.06557 129 3PY 0.11897 -0.01325 -0.01113 -0.28538 -0.02455 130 3PZ 0.57889 0.03026 0.00652 0.25621 -0.18658 131 4XX 0.08207 -0.03771 -0.01117 0.00542 -0.24232 132 4YY -0.01531 0.02788 -0.10359 0.01004 -0.03518 133 4ZZ -0.05896 0.03362 0.07659 0.02790 0.23800 134 4XY -0.11518 0.08086 -0.17367 0.03555 0.04635 135 4XZ 0.10731 -0.32039 0.29384 -0.03460 0.12029 136 4YZ -0.24170 0.13991 -0.06212 -0.11360 -0.13609 137 17 C 1S 0.00193 0.00904 -0.00041 0.01891 0.00035 138 2S 0.06778 -0.02349 0.08891 0.27989 -0.05747 139 2PX -0.00029 -0.11504 0.06963 -0.02113 0.00759 140 2PY -0.02193 0.09230 -0.06294 -0.10903 0.04396 141 2PZ 0.21513 0.01382 -0.01752 -0.00043 -0.14027 142 3S 0.34082 0.08640 -0.25470 -0.78385 -0.00313 143 3PX -0.38898 -0.08163 0.28912 0.08728 0.06557 144 3PY -0.11897 -0.01325 -0.01113 0.28538 -0.02455 145 3PZ 0.57889 -0.03026 -0.00652 0.25621 0.18658 146 4XX -0.08207 -0.03771 -0.01117 -0.00542 -0.24232 147 4YY 0.01531 0.02788 -0.10359 -0.01004 -0.03518 148 4ZZ 0.05896 0.03362 0.07659 -0.02790 0.23800 149 4XY 0.11518 0.08086 -0.17367 -0.03555 0.04635 150 4XZ 0.10731 0.32039 -0.29384 -0.03460 -0.12029 151 4YZ -0.24170 -0.13991 0.06212 -0.11360 0.13609 152 18 H 1S 0.00000 -0.06187 0.01139 0.00000 -0.37861 153 2S 0.00000 0.03668 -0.07674 0.00000 -0.20255 154 19 H 1S -0.30630 0.28861 -0.29180 -0.17533 -0.05369 155 2S -0.18558 -0.11148 0.03172 -0.08579 0.04368 156 20 H 1S 0.30630 0.28861 -0.29180 0.17533 -0.05369 157 2S 0.18558 -0.11148 0.03172 0.08579 0.04368 158 21 H 1S 0.00000 -0.00810 0.10142 0.00000 0.54684 159 2S 0.00000 0.08931 0.07077 0.00000 0.25214 160 22 O 1S -0.01317 0.00775 -0.01626 -0.01393 -0.01131 161 2S 0.01166 0.00638 -0.19160 0.01397 0.00654 162 2PX -0.06690 -0.03436 0.05026 -0.06746 0.19167 163 2PY -0.03056 0.01864 0.01149 0.07714 -0.05648 164 2PZ 0.18853 -0.00390 -0.01988 0.12014 0.02882 165 3S 0.17755 -0.11997 0.70817 0.23267 0.20618 166 3PX 0.13374 -0.05681 -0.06217 0.13192 -0.42186 167 3PY 0.12990 0.18139 -0.17111 -0.19962 -0.04764 168 3PZ -0.24992 0.00810 0.20179 -0.15542 0.02124 169 4XX 0.21865 0.07875 -0.07614 0.09325 0.04005 170 4YY 0.14427 -0.04585 -0.00549 0.04866 -0.08423 171 4ZZ -0.43044 0.00327 -0.05017 -0.20211 0.01663 172 4XY -0.18689 0.00852 0.01118 -0.04247 -0.07514 173 4XZ -0.00768 0.00867 -0.06324 0.00099 -0.37979 174 4YZ 0.32695 -0.04780 -0.00939 0.02975 -0.05353 175 23 O 1S 0.01317 0.00775 -0.01626 0.01393 -0.01131 176 2S -0.01166 0.00638 -0.19160 -0.01397 0.00654 177 2PX 0.06690 -0.03436 0.05026 0.06746 0.19167 178 2PY 0.03056 0.01864 0.01149 -0.07714 -0.05648 179 2PZ 0.18853 0.00390 0.01988 0.12014 -0.02882 180 3S -0.17755 -0.11997 0.70817 -0.23267 0.20618 181 3PX -0.13374 -0.05681 -0.06217 -0.13192 -0.42186 182 3PY -0.12990 0.18139 -0.17111 0.19962 -0.04764 183 3PZ -0.24992 -0.00810 -0.20179 -0.15542 -0.02124 184 4XX -0.21865 0.07875 -0.07614 -0.09325 0.04005 185 4YY -0.14427 -0.04585 -0.00549 -0.04866 -0.08423 186 4ZZ 0.43044 0.00327 -0.05017 0.20211 0.01663 187 4XY 0.18689 0.00852 0.01118 0.04247 -0.07514 188 4XZ -0.00768 -0.00867 0.06324 0.00099 0.37979 189 4YZ 0.32695 0.04780 0.00939 0.02975 0.05353 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01324 2.01548 2.02323 2.05933 1 1 C 1S -0.00057 0.01473 -0.00634 0.00013 0.00459 2 2S -0.18409 0.46107 0.19319 -0.51265 0.22245 3 2PX -0.07041 -0.05271 0.12466 0.05482 -0.09146 4 2PY 0.04840 0.06377 -0.13143 -0.00081 0.08249 5 2PZ -0.06257 0.08439 0.04441 -0.17120 0.04160 6 3S 0.44496 -1.02355 -0.65487 0.77039 -0.39332 7 3PX -0.04634 -0.00596 -0.13101 -0.17950 0.02583 8 3PY -0.18246 -0.21325 0.51779 -0.00143 -0.05756 9 3PZ 0.10514 -0.39198 -0.61756 0.63469 -0.20474 10 4XX -0.09551 -0.10958 0.00849 0.04550 -0.08275 11 4YY 0.04969 0.01175 -0.16390 0.04156 -0.02328 12 4ZZ 0.07470 0.08669 0.13783 -0.07768 0.10037 13 4XY -0.08114 -0.05844 0.16271 -0.13542 -0.05222 14 4XZ 0.01991 0.03197 -0.12954 -0.06056 0.09199 15 4YZ -0.17735 -0.05904 0.26636 0.04074 0.03965 16 2 H 1S -0.10062 -0.03077 -0.15743 0.11885 -0.04974 17 2S 0.03341 -0.01700 -0.14280 0.11899 -0.03522 18 3 C 1S 0.00522 -0.00917 -0.01020 0.01044 0.00454 19 2S 0.16829 -0.05608 -0.45312 0.05718 0.13696 20 2PX 0.06797 -0.00324 -0.12946 0.01374 0.02539 21 2PY -0.02968 -0.00702 0.03146 -0.05753 -0.02364 22 2PZ -0.01960 -0.05013 -0.08756 0.13740 0.01518 23 3S -0.57557 0.51411 1.61011 -0.49746 0.01959 24 3PX -0.43434 0.10683 0.72350 -0.11106 -0.06535 25 3PY 0.16735 0.06217 -0.23817 0.06002 0.04230 26 3PZ -0.11784 -0.02268 0.72147 -0.12799 -0.02162 27 4XX 0.00092 0.00249 0.12512 0.04449 -0.03694 28 4YY -0.01745 -0.04569 -0.01136 0.14837 0.13772 29 4ZZ 0.03052 0.03479 -0.09953 -0.15858 -0.07036 30 4XY 0.00840 -0.01146 -0.03001 0.10593 -0.00922 31 4XZ 0.00837 0.22245 0.09724 -0.31464 0.15630 32 4YZ -0.07744 -0.07222 0.07088 0.17749 -0.00415 33 4 H 1S -0.04983 -0.17334 -0.03574 0.27046 -0.08777 34 2S -0.11084 -0.01359 0.22741 -0.09442 0.00309 35 5 C 1S -0.00522 -0.00917 0.01020 0.01044 0.00454 36 2S -0.16829 -0.05608 0.45312 0.05718 0.13696 37 2PX -0.06797 -0.00324 0.12946 0.01374 0.02539 38 2PY 0.02968 -0.00702 -0.03146 -0.05753 -0.02364 39 2PZ -0.01960 0.05013 -0.08756 -0.13740 -0.01518 40 3S 0.57557 0.51411 -1.61011 -0.49746 0.01959 41 3PX 0.43434 0.10683 -0.72350 -0.11106 -0.06535 42 3PY -0.16735 0.06217 0.23817 0.06002 0.04230 43 3PZ -0.11784 0.02268 0.72147 0.12799 0.02162 44 4XX -0.00092 0.00249 -0.12512 0.04449 -0.03694 45 4YY 0.01745 -0.04569 0.01136 0.14837 0.13772 46 4ZZ -0.03052 0.03479 0.09953 -0.15858 -0.07036 47 4XY -0.00840 -0.01146 0.03001 0.10593 -0.00922 48 4XZ 0.00837 -0.22245 0.09724 0.31464 -0.15630 49 4YZ -0.07744 0.07222 0.07088 -0.17749 0.00415 50 6 H 1S 0.04983 -0.17334 0.03574 0.27046 -0.08777 51 2S 0.11084 -0.01359 -0.22741 -0.09442 0.00309 52 7 C 1S 0.00057 0.01473 0.00634 0.00013 0.00459 53 2S 0.18409 0.46107 -0.19319 -0.51265 0.22245 54 2PX 0.07041 -0.05271 -0.12466 0.05482 -0.09146 55 2PY -0.04840 0.06377 0.13143 -0.00081 0.08249 56 2PZ -0.06257 -0.08439 0.04441 0.17120 -0.04160 57 3S -0.44496 -1.02355 0.65487 0.77039 -0.39332 58 3PX 0.04634 -0.00596 0.13101 -0.17950 0.02583 59 3PY 0.18246 -0.21325 -0.51779 -0.00143 -0.05756 60 3PZ 0.10514 0.39198 -0.61756 -0.63469 0.20474 61 4XX 0.09551 -0.10958 -0.00849 0.04550 -0.08275 62 4YY -0.04969 0.01175 0.16390 0.04156 -0.02328 63 4ZZ -0.07470 0.08669 -0.13783 -0.07768 0.10037 64 4XY 0.08114 -0.05844 -0.16271 -0.13542 -0.05222 65 4XZ 0.01991 -0.03197 -0.12954 0.06056 -0.09199 66 4YZ -0.17735 0.05904 0.26636 -0.04074 -0.03965 67 8 H 1S 0.10062 -0.03077 0.15743 0.11885 -0.04974 68 2S -0.03341 -0.01700 0.14280 0.11899 -0.03522 69 9 C 1S 0.00110 0.00134 0.01905 0.01319 -0.00750 70 2S 0.28287 -0.11369 -0.29305 -0.03702 -0.18272 71 2PX -0.04218 0.01754 0.10357 0.02978 0.00709 72 2PY 0.10866 0.05612 -0.18726 -0.06073 -0.01920 73 2PZ -0.01488 0.06387 -0.02671 -0.03819 0.05961 74 3S -0.41231 0.30693 -0.33090 -0.27465 0.28708 75 3PX -0.19403 -0.08573 0.35616 0.03619 -0.13930 76 3PY -0.47232 0.10131 0.56316 -0.00240 0.15074 77 3PZ 0.23170 -0.07775 0.01847 0.06331 -0.08684 78 4XX -0.07376 -0.01263 0.14660 -0.06945 -0.07501 79 4YY -0.00105 -0.11634 -0.02642 0.07187 0.02101 80 4ZZ 0.04603 0.12613 -0.08930 0.02672 0.04545 81 4XY 0.13523 -0.10758 -0.22187 -0.12256 -0.09145 82 4XZ 0.04315 0.10100 -0.22041 -0.13370 -0.02451 83 4YZ 0.10753 0.04945 -0.12026 0.09345 0.00931 84 10 H 1S 0.07774 -0.02786 -0.01511 0.12868 0.04170 85 2S 0.10569 -0.02555 -0.16135 -0.00544 0.01919 86 11 H 1S -0.07560 0.12363 0.18218 0.04339 0.00688 87 2S -0.14414 -0.06794 0.17551 0.03217 0.00146 88 12 C 1S -0.00110 0.00134 -0.01905 0.01319 -0.00750 89 2S -0.28287 -0.11369 0.29305 -0.03702 -0.18272 90 2PX 0.04218 0.01754 -0.10357 0.02978 0.00709 91 2PY -0.10866 0.05612 0.18726 -0.06073 -0.01920 92 2PZ -0.01488 -0.06387 -0.02671 0.03819 -0.05961 93 3S 0.41231 0.30693 0.33090 -0.27465 0.28708 94 3PX 0.19403 -0.08573 -0.35616 0.03619 -0.13930 95 3PY 0.47232 0.10131 -0.56316 -0.00240 0.15074 96 3PZ 0.23170 0.07775 0.01847 -0.06331 0.08684 97 4XX 0.07376 -0.01263 -0.14660 -0.06945 -0.07501 98 4YY 0.00105 -0.11634 0.02642 0.07187 0.02101 99 4ZZ -0.04603 0.12613 0.08930 0.02672 0.04545 100 4XY -0.13523 -0.10758 0.22187 -0.12256 -0.09145 101 4XZ 0.04315 -0.10100 -0.22041 0.13370 0.02451 102 4YZ 0.10753 -0.04945 -0.12026 -0.09345 -0.00931 103 13 H 1S -0.07774 -0.02786 0.01511 0.12868 0.04170 104 2S -0.10569 -0.02555 0.16135 -0.00544 0.01919 105 14 H 1S 0.07560 0.12363 -0.18218 0.04339 0.00688 106 2S 0.14414 -0.06794 -0.17551 0.03217 0.00146 107 15 C 1S 0.00000 -0.03830 0.00000 -0.03353 -0.02128 108 2S 0.00000 -0.27215 0.00000 -0.17346 0.06556 109 2PX 0.00000 -0.04169 0.00000 -0.00982 0.13649 110 2PY 0.00000 -0.05824 0.00000 -0.05651 -0.11806 111 2PZ 0.28689 0.00000 0.18122 0.00000 0.00000 112 3S 0.00000 1.26112 0.00000 1.07125 0.80132 113 3PX 0.00000 0.43296 0.00000 -0.27167 0.56974 114 3PY 0.00000 -0.21515 0.00000 -0.16415 0.28745 115 3PZ -0.17163 0.00000 -0.08612 0.00000 0.00000 116 4XX 0.00000 0.10006 0.00000 0.36491 -0.07712 117 4YY 0.00000 0.11824 0.00000 -0.10866 0.06142 118 4ZZ 0.00000 -0.21949 0.00000 -0.20162 0.03713 119 4XY 0.00000 -0.01976 0.00000 0.07365 0.43862 120 4XZ -0.23733 0.00000 -0.14661 0.00000 0.00000 121 4YZ 0.59532 0.00000 0.32260 0.00000 0.00000 122 16 C 1S 0.00015 -0.00264 0.00344 0.00580 0.00037 123 2S -0.11698 0.10822 -0.20799 0.31641 0.13558 124 2PX 0.01363 -0.05422 0.08233 -0.00534 0.01447 125 2PY -0.05788 0.21832 -0.00457 0.01692 -0.01614 126 2PZ 0.07309 0.00722 0.01022 -0.11354 -0.21788 127 3S -0.27221 0.47967 0.85918 -0.16105 0.05228 128 3PX 0.56479 0.14088 -0.93246 0.26914 -0.14244 129 3PY -0.32215 -0.42486 0.55274 -0.05536 0.10802 130 3PZ 0.12736 0.39909 -0.39929 0.36029 0.23016 131 4XX -0.06318 0.13713 0.03940 0.21643 0.13659 132 4YY 0.09351 -0.12217 0.06524 -0.10514 0.35829 133 4ZZ -0.08758 0.03100 -0.03729 -0.12106 -0.43294 134 4XY -0.14713 0.36634 0.15814 -0.07528 -0.04092 135 4XZ 0.03981 0.18720 0.08414 0.15091 -0.06877 136 4YZ -0.06758 -0.09552 0.02846 -0.01476 0.02726 137 17 C 1S -0.00015 -0.00264 -0.00344 0.00580 0.00037 138 2S 0.11698 0.10822 0.20799 0.31641 0.13558 139 2PX -0.01363 -0.05422 -0.08233 -0.00534 0.01447 140 2PY 0.05788 0.21832 0.00457 0.01692 -0.01614 141 2PZ 0.07309 -0.00722 0.01022 0.11354 0.21788 142 3S 0.27221 0.47967 -0.85918 -0.16105 0.05228 143 3PX -0.56479 0.14088 0.93246 0.26914 -0.14244 144 3PY 0.32215 -0.42486 -0.55274 -0.05536 0.10802 145 3PZ 0.12736 -0.39909 -0.39929 -0.36029 -0.23016 146 4XX 0.06318 0.13713 -0.03940 0.21643 0.13659 147 4YY -0.09351 -0.12217 -0.06524 -0.10514 0.35829 148 4ZZ 0.08758 0.03100 0.03729 -0.12106 -0.43294 149 4XY 0.14713 0.36634 -0.15814 -0.07528 -0.04092 150 4XZ 0.03981 -0.18720 0.08414 -0.15091 0.06877 151 4YZ -0.06758 0.09552 0.02846 0.01476 -0.02726 152 18 H 1S 0.00000 -0.22385 0.00000 -0.12473 -0.51846 153 2S 0.00000 -0.19376 0.00000 0.00189 -0.20127 154 19 H 1S -0.15502 -0.25846 0.15201 -0.24738 0.08949 155 2S -0.16051 -0.21183 0.30022 -0.08228 -0.01817 156 20 H 1S 0.15502 -0.25846 -0.15201 -0.24738 0.08949 157 2S 0.16051 -0.21183 -0.30022 -0.08228 -0.01817 158 21 H 1S 0.00000 -0.13877 0.00000 -0.42775 0.21769 159 2S 0.00000 0.04270 0.00000 -0.14240 0.01802 160 22 O 1S 0.02358 -0.00457 -0.00007 -0.00239 0.02092 161 2S -0.04056 0.48912 -0.33183 0.23151 0.15421 162 2PX 0.10037 0.13870 -0.00940 -0.03884 -0.00357 163 2PY -0.22155 -0.13720 -0.07843 0.06023 0.18396 164 2PZ -0.16817 0.09209 -0.17447 0.04783 0.01811 165 3S -0.44321 -0.92043 0.90050 -0.42252 -0.64751 166 3PX -0.17555 -0.18739 0.09268 0.13772 -0.14618 167 3PY 0.39448 0.10018 -0.04926 -0.16813 -0.32923 168 3PZ 0.06738 -0.19160 0.30004 -0.08337 -0.22331 169 4XX -0.07293 -0.00073 -0.09471 -0.03871 0.08648 170 4YY 0.02053 0.00883 -0.06579 0.02130 -0.03516 171 4ZZ 0.08984 0.17694 0.00854 0.08665 0.05408 172 4XY -0.08353 0.17448 -0.03999 0.09946 -0.10868 173 4XZ -0.06846 0.01586 -0.04337 0.16704 -0.14139 174 4YZ 0.25574 -0.04620 0.05306 -0.08022 -0.16866 175 23 O 1S -0.02358 -0.00457 0.00007 -0.00239 0.02092 176 2S 0.04056 0.48912 0.33183 0.23151 0.15421 177 2PX -0.10037 0.13870 0.00940 -0.03884 -0.00357 178 2PY 0.22155 -0.13720 0.07843 0.06023 0.18396 179 2PZ -0.16817 -0.09209 -0.17447 -0.04783 -0.01811 180 3S 0.44321 -0.92043 -0.90050 -0.42252 -0.64751 181 3PX 0.17555 -0.18739 -0.09268 0.13772 -0.14618 182 3PY -0.39448 0.10018 0.04926 -0.16813 -0.32923 183 3PZ 0.06738 0.19160 0.30004 0.08337 0.22331 184 4XX 0.07293 -0.00073 0.09471 -0.03871 0.08648 185 4YY -0.02053 0.00883 0.06579 0.02130 -0.03516 186 4ZZ -0.08984 0.17694 -0.00854 0.08665 0.05408 187 4XY 0.08353 0.17448 0.03999 0.09946 -0.10868 188 4XZ -0.06846 -0.01586 -0.04337 -0.16704 0.14139 189 4YZ 0.25574 0.04620 0.05306 0.08022 0.16866 146 147 148 149 150 V V V V V Eigenvalues -- 2.07783 2.09881 2.11355 2.18113 2.18362 1 1 C 1S -0.01123 -0.02604 -0.00400 -0.00983 -0.00957 2 2S -0.18379 -0.37215 0.02311 -0.02686 -0.20606 3 2PX -0.17733 -0.06329 0.09835 0.07605 0.08103 4 2PY 0.08790 -0.08543 -0.05787 -0.05887 -0.05234 5 2PZ 0.02335 0.05577 0.03385 0.01826 -0.04105 6 3S 0.92276 1.45795 0.02944 0.20786 0.36719 7 3PX -0.11622 0.31014 -0.10717 -0.15535 -0.08808 8 3PY -0.21525 0.33223 -0.21373 0.09870 0.12253 9 3PZ 0.52883 0.37096 0.22137 0.00031 0.18665 10 4XX -0.09843 -0.00958 0.08611 -0.01815 0.09503 11 4YY 0.35912 0.22515 0.07088 -0.01211 -0.09755 12 4ZZ -0.18785 -0.14118 -0.13502 0.02322 0.01648 13 4XY -0.04870 0.24315 0.06870 -0.04775 0.00461 14 4XZ -0.06574 0.28368 -0.07445 -0.05194 0.06138 15 4YZ -0.17906 0.11064 -0.08076 0.05715 0.13033 16 2 H 1S 0.11463 0.05361 0.14763 -0.02689 0.01534 17 2S 0.15986 -0.08829 0.08746 -0.03776 0.01535 18 3 C 1S 0.02663 0.00195 -0.00623 -0.01260 -0.00525 19 2S 0.33943 0.27216 -0.33458 -0.21437 -0.22759 20 2PX 0.04518 0.14356 -0.03904 -0.06376 -0.04017 21 2PY -0.00508 -0.02686 0.01679 0.00061 -0.01293 22 2PZ 0.08334 0.04647 -0.14015 -0.00335 -0.03816 23 3S -0.86982 -0.87613 0.15104 0.61075 -0.04110 24 3PX -0.54203 -0.35443 0.12220 0.18064 0.16644 25 3PY 0.17061 0.03717 0.03073 -0.03752 -0.03198 26 3PZ -0.02467 -0.07545 0.18885 0.36616 0.16371 27 4XX -0.17617 -0.13765 -0.10155 0.02603 -0.01712 28 4YY 0.23683 0.08407 -0.23582 -0.01535 -0.00695 29 4ZZ -0.02862 0.10285 0.29333 -0.02170 0.03608 30 4XY 0.20498 0.23159 0.11728 -0.01931 0.08784 31 4XZ 0.11637 0.04102 -0.09891 -0.01421 -0.15306 32 4YZ 0.00483 0.06095 -0.03393 -0.08891 0.07662 33 4 H 1S 0.05707 0.15347 0.10677 -0.02139 0.17821 34 2S -0.12339 -0.05402 0.00376 0.06331 0.03099 35 5 C 1S 0.02663 -0.00195 -0.00623 0.01260 -0.00525 36 2S 0.33943 -0.27216 -0.33458 0.21437 -0.22759 37 2PX 0.04518 -0.14356 -0.03904 0.06376 -0.04017 38 2PY -0.00508 0.02686 0.01679 -0.00061 -0.01293 39 2PZ -0.08334 0.04647 0.14015 -0.00335 0.03816 40 3S -0.86982 0.87613 0.15104 -0.61075 -0.04110 41 3PX -0.54203 0.35443 0.12220 -0.18064 0.16644 42 3PY 0.17061 -0.03717 0.03073 0.03752 -0.03198 43 3PZ 0.02467 -0.07545 -0.18885 0.36616 -0.16371 44 4XX -0.17617 0.13765 -0.10155 -0.02603 -0.01712 45 4YY 0.23683 -0.08407 -0.23582 0.01535 -0.00695 46 4ZZ -0.02862 -0.10285 0.29333 0.02170 0.03608 47 4XY 0.20498 -0.23159 0.11728 0.01931 0.08784 48 4XZ -0.11637 0.04102 0.09891 -0.01421 0.15306 49 4YZ -0.00483 0.06095 0.03393 -0.08891 -0.07662 50 6 H 1S 0.05707 -0.15347 0.10677 0.02139 0.17821 51 2S -0.12339 0.05402 0.00376 -0.06331 0.03099 52 7 C 1S -0.01123 0.02604 -0.00400 0.00983 -0.00957 53 2S -0.18379 0.37215 0.02311 0.02686 -0.20606 54 2PX -0.17733 0.06329 0.09835 -0.07605 0.08103 55 2PY 0.08790 0.08543 -0.05787 0.05887 -0.05234 56 2PZ -0.02335 0.05577 -0.03385 0.01826 0.04105 57 3S 0.92276 -1.45795 0.02944 -0.20786 0.36719 58 3PX -0.11622 -0.31014 -0.10717 0.15535 -0.08808 59 3PY -0.21525 -0.33223 -0.21373 -0.09870 0.12253 60 3PZ -0.52883 0.37096 -0.22137 0.00031 -0.18665 61 4XX -0.09843 0.00958 0.08611 0.01815 0.09503 62 4YY 0.35912 -0.22515 0.07088 0.01211 -0.09755 63 4ZZ -0.18785 0.14118 -0.13502 -0.02322 0.01648 64 4XY -0.04870 -0.24315 0.06870 0.04775 0.00461 65 4XZ 0.06574 0.28368 0.07445 -0.05194 -0.06138 66 4YZ 0.17906 0.11064 0.08076 0.05715 -0.13033 67 8 H 1S 0.11463 -0.05361 0.14763 0.02689 0.01534 68 2S 0.15986 0.08829 0.08746 0.03776 0.01535 69 9 C 1S 0.02150 -0.01304 0.00923 -0.01409 0.00381 70 2S -0.34237 -0.04301 0.06414 -0.29345 0.12620 71 2PX 0.11461 -0.02509 0.03433 0.01128 -0.00199 72 2PY -0.08348 0.04461 -0.00267 -0.05938 0.01202 73 2PZ 0.08849 -0.04308 -0.01188 0.01024 -0.03254 74 3S -0.23167 0.72794 -0.22034 0.72380 -0.16292 75 3PX 0.14632 -0.12904 0.42354 -0.00493 0.19071 76 3PY 0.28080 0.20109 0.15603 0.30209 -0.01919 77 3PZ -0.19505 -0.09846 0.03550 -0.25799 0.09024 78 4XX -0.09740 -0.12696 0.28097 0.05416 0.25421 79 4YY -0.08170 0.03363 -0.28308 0.01353 -0.23827 80 4ZZ 0.25267 0.07665 0.02926 -0.03496 -0.02212 81 4XY -0.16633 -0.11202 0.19480 -0.05860 0.09817 82 4XZ 0.15367 0.08849 0.29401 -0.08351 0.05556 83 4YZ 0.27459 0.19856 0.16383 -0.08713 0.06608 84 10 H 1S -0.03998 0.01025 -0.38496 -0.04816 -0.18779 85 2S -0.01016 -0.01249 -0.04938 -0.05443 -0.01494 86 11 H 1S 0.31294 0.06339 0.25203 -0.03103 0.12826 87 2S 0.07925 -0.07993 0.08661 0.07607 0.01750 88 12 C 1S 0.02150 0.01304 0.00923 0.01409 0.00381 89 2S -0.34237 0.04301 0.06414 0.29345 0.12620 90 2PX 0.11461 0.02509 0.03433 -0.01128 -0.00199 91 2PY -0.08348 -0.04461 -0.00267 0.05938 0.01202 92 2PZ -0.08849 -0.04308 0.01188 0.01024 0.03254 93 3S -0.23167 -0.72794 -0.22034 -0.72380 -0.16292 94 3PX 0.14632 0.12904 0.42354 0.00493 0.19071 95 3PY 0.28080 -0.20109 0.15603 -0.30209 -0.01919 96 3PZ 0.19505 -0.09846 -0.03550 -0.25799 -0.09024 97 4XX -0.09740 0.12696 0.28097 -0.05416 0.25421 98 4YY -0.08170 -0.03363 -0.28308 -0.01353 -0.23827 99 4ZZ 0.25267 -0.07665 0.02926 0.03496 -0.02212 100 4XY -0.16633 0.11202 0.19480 0.05860 0.09817 101 4XZ -0.15367 0.08849 -0.29401 -0.08351 -0.05556 102 4YZ -0.27459 0.19856 -0.16383 -0.08713 -0.06608 103 13 H 1S -0.03998 -0.01025 -0.38496 0.04816 -0.18779 104 2S -0.01016 0.01249 -0.04938 0.05443 -0.01494 105 14 H 1S 0.31294 -0.06339 0.25203 0.03103 0.12826 106 2S 0.07925 0.07993 0.08661 -0.07607 0.01750 107 15 C 1S 0.01869 0.00000 -0.00406 0.00000 -0.03082 108 2S 0.03168 0.00000 0.22089 0.00000 -0.43002 109 2PX -0.01736 0.00000 0.03869 0.00000 -0.00801 110 2PY 0.05191 0.00000 -0.08213 0.00000 -0.00033 111 2PZ 0.00000 0.03414 0.00000 -0.05469 0.00000 112 3S -0.51561 0.00000 -0.03366 0.00000 1.07780 113 3PX -0.25763 0.00000 0.06371 0.00000 0.43064 114 3PY -0.07713 0.00000 0.42153 0.00000 -0.65760 115 3PZ 0.00000 -0.09451 0.00000 -0.02374 0.00000 116 4XX -0.11522 0.00000 0.30228 0.00000 -0.64647 117 4YY -0.00230 0.00000 -0.11688 0.00000 0.36791 118 4ZZ 0.11661 0.00000 -0.18331 0.00000 0.27631 119 4XY -0.14252 0.00000 0.25576 0.00000 -0.20839 120 4XZ 0.00000 -0.23837 0.00000 -0.44909 0.00000 121 4YZ 0.00000 -0.01998 0.00000 -0.21505 0.00000 122 16 C 1S 0.00577 -0.02895 -0.00779 -0.02872 0.02943 123 2S 0.00902 -0.76573 0.02291 -0.46099 0.64070 124 2PX 0.02813 0.09470 -0.00266 0.19475 -0.08609 125 2PY -0.09162 0.11831 -0.03411 -0.15844 0.04731 126 2PZ 0.00988 -0.02283 -0.03310 -0.03105 -0.21268 127 3S -0.24968 2.89499 0.16476 1.89499 -0.66774 128 3PX -0.13773 -1.03967 -0.05203 -1.16609 0.54481 129 3PY 0.25292 0.02005 0.13980 0.99587 -0.25679 130 3PZ -0.14660 -0.70119 0.10209 -1.06083 0.44731 131 4XX -0.03197 -0.03707 0.02896 -0.09722 0.08448 132 4YY 0.00934 0.16371 -0.00850 0.06225 0.16241 133 4ZZ 0.01800 0.00193 -0.04616 -0.00346 -0.24318 134 4XY -0.01780 0.17481 -0.13933 -0.42001 0.14858 135 4XZ -0.10733 -0.08398 -0.01969 -0.15706 0.10884 136 4YZ 0.06300 -0.14656 -0.05370 -0.18454 0.08422 137 17 C 1S 0.00577 0.02895 -0.00779 0.02872 0.02943 138 2S 0.00902 0.76573 0.02291 0.46099 0.64070 139 2PX 0.02813 -0.09470 -0.00266 -0.19475 -0.08609 140 2PY -0.09162 -0.11831 -0.03411 0.15844 0.04731 141 2PZ -0.00988 -0.02283 0.03310 -0.03105 0.21268 142 3S -0.24968 -2.89499 0.16476 -1.89499 -0.66774 143 3PX -0.13773 1.03967 -0.05203 1.16609 0.54481 144 3PY 0.25292 -0.02005 0.13980 -0.99587 -0.25679 145 3PZ 0.14660 -0.70119 -0.10209 -1.06083 -0.44731 146 4XX -0.03197 0.03707 0.02896 0.09722 0.08448 147 4YY 0.00934 -0.16371 -0.00850 -0.06225 0.16241 148 4ZZ 0.01800 -0.00193 -0.04616 0.00346 -0.24318 149 4XY -0.01780 -0.17481 -0.13933 0.42001 0.14858 150 4XZ 0.10733 -0.08398 0.01969 -0.15706 -0.10884 151 4YZ -0.06300 -0.14656 0.05370 -0.18454 -0.08422 152 18 H 1S 0.22834 0.00000 -0.24623 0.00000 0.05347 153 2S 0.11576 0.00000 -0.09594 0.00000 -0.06379 154 19 H 1S 0.16218 0.01994 -0.03477 0.15617 -0.06302 155 2S 0.11913 0.14101 -0.01691 0.49067 -0.22418 156 20 H 1S 0.16218 -0.01994 -0.03477 -0.15617 -0.06302 157 2S 0.11913 -0.14101 -0.01691 -0.49067 -0.22418 158 21 H 1S 0.04573 0.00000 -0.11348 0.00000 0.31258 159 2S -0.04621 0.00000 0.02934 0.00000 -0.02090 160 22 O 1S 0.00549 -0.00816 -0.00316 -0.02036 0.01571 161 2S -0.23158 -0.33210 0.12544 0.13972 -0.12988 162 2PX -0.01681 0.01084 -0.01535 0.13596 0.04552 163 2PY 0.02405 0.08169 0.09787 -0.11850 -0.04686 164 2PZ -0.04994 -0.03857 0.07328 0.09844 -0.11772 165 3S 0.32703 1.10232 -0.16934 0.59909 0.03534 166 3PX 0.03404 0.04639 -0.07419 -0.14765 -0.00021 167 3PY 0.00426 -0.45912 -0.07990 -0.11411 -0.23718 168 3PZ 0.07829 0.17815 -0.05974 0.03131 0.03125 169 4XX -0.07086 0.02978 0.08827 0.13075 -0.15102 170 4YY 0.09915 -0.04748 -0.09365 -0.18059 0.18963 171 4ZZ -0.07679 -0.12070 0.02471 0.04113 -0.01794 172 4XY 0.01982 0.05383 -0.03844 0.16274 0.15460 173 4XZ 0.03514 -0.11055 -0.03180 -0.27246 0.04333 174 4YZ 0.06354 -0.01713 -0.07973 -0.13595 -0.01765 175 23 O 1S 0.00549 0.00816 -0.00316 0.02036 0.01571 176 2S -0.23158 0.33210 0.12544 -0.13972 -0.12988 177 2PX -0.01681 -0.01084 -0.01535 -0.13596 0.04552 178 2PY 0.02405 -0.08169 0.09787 0.11850 -0.04686 179 2PZ 0.04994 -0.03857 -0.07328 0.09844 0.11772 180 3S 0.32703 -1.10232 -0.16934 -0.59909 0.03534 181 3PX 0.03404 -0.04639 -0.07419 0.14765 -0.00021 182 3PY 0.00426 0.45912 -0.07990 0.11411 -0.23718 183 3PZ -0.07829 0.17815 0.05974 0.03131 -0.03125 184 4XX -0.07086 -0.02978 0.08827 -0.13075 -0.15102 185 4YY 0.09915 0.04748 -0.09365 0.18059 0.18963 186 4ZZ -0.07679 0.12070 0.02471 -0.04113 -0.01794 187 4XY 0.01982 -0.05383 -0.03844 -0.16274 0.15460 188 4XZ -0.03514 -0.11055 0.03180 -0.27246 -0.04333 189 4YZ -0.06354 -0.01713 0.07973 -0.13595 0.01765 151 152 153 154 155 V V V V V Eigenvalues -- 2.23788 2.26191 2.27835 2.27967 2.31631 1 1 C 1S -0.00557 0.00532 0.00965 0.03399 0.00909 2 2S -0.41141 0.13938 -0.07440 0.39041 0.43276 3 2PX -0.01859 0.06480 0.00248 0.10897 0.08117 4 2PY 0.01150 -0.03074 0.00398 0.00371 0.00153 5 2PZ -0.10840 -0.00034 -0.03921 0.01182 0.07798 6 3S 1.18206 -0.46801 -0.08649 -2.70721 -1.25790 7 3PX -0.20253 -0.05049 0.01225 0.05273 -0.20868 8 3PY -0.48298 -0.32930 0.09118 0.41658 -0.13426 9 3PZ 0.98507 0.22433 0.01560 -1.54082 -0.74923 10 4XX 0.10853 0.07281 -0.10165 0.20778 -0.01164 11 4YY 0.17441 0.21905 0.03703 -0.36097 -0.08174 12 4ZZ -0.23229 -0.31202 0.10396 0.07221 0.01482 13 4XY 0.04083 0.05013 -0.06662 0.00033 0.11231 14 4XZ -0.18065 -0.17626 0.04677 0.05640 0.06948 15 4YZ -0.24439 -0.18449 0.12472 0.10219 -0.24233 16 2 H 1S 0.20481 0.25670 -0.03033 -0.10105 -0.07107 17 2S 0.22837 0.13057 0.00986 -0.32801 -0.13286 18 3 C 1S 0.00650 -0.00847 -0.00424 -0.02784 -0.00784 19 2S 0.14730 -0.39033 0.04837 -0.38710 -0.16092 20 2PX -0.03571 -0.09687 0.04358 -0.05677 0.06070 21 2PY 0.02344 0.01855 -0.03634 0.07381 0.01273 22 2PZ 0.03842 -0.09395 0.00158 0.07266 0.00534 23 3S -1.50353 0.43023 0.05798 2.98651 1.41588 24 3PX -0.43848 0.26865 -0.04990 1.62221 0.77780 25 3PY 0.45596 0.09560 -0.01894 -0.60588 0.09623 26 3PZ -0.53617 0.04530 -0.07195 1.03322 0.66555 27 4XX 0.20396 0.09454 -0.04963 0.11180 0.12902 28 4YY -0.25713 -0.27267 0.05540 -0.15029 -0.08138 29 4ZZ -0.02046 0.19199 -0.01827 0.07049 0.03697 30 4XY 0.20488 0.14904 -0.11320 -0.06623 0.35773 31 4XZ 0.02501 -0.02042 -0.03438 0.03788 0.18231 32 4YZ 0.19408 -0.04932 0.06084 0.39504 0.33596 33 4 H 1S 0.02362 -0.00356 -0.00511 0.13785 0.13544 34 2S -0.16886 0.03414 -0.04986 0.46567 0.18517 35 5 C 1S -0.00650 -0.00847 -0.00424 0.02784 0.00784 36 2S -0.14730 -0.39033 0.04837 0.38710 0.16092 37 2PX 0.03571 -0.09687 0.04358 0.05677 -0.06070 38 2PY -0.02344 0.01855 -0.03634 -0.07381 -0.01273 39 2PZ 0.03842 0.09395 -0.00158 0.07266 0.00534 40 3S 1.50353 0.43023 0.05798 -2.98651 -1.41588 41 3PX 0.43848 0.26865 -0.04990 -1.62221 -0.77780 42 3PY -0.45596 0.09560 -0.01894 0.60588 -0.09623 43 3PZ -0.53617 -0.04530 0.07195 1.03322 0.66555 44 4XX -0.20396 0.09454 -0.04963 -0.11180 -0.12902 45 4YY 0.25713 -0.27267 0.05540 0.15029 0.08138 46 4ZZ 0.02046 0.19199 -0.01827 -0.07049 -0.03697 47 4XY -0.20488 0.14904 -0.11320 0.06623 -0.35773 48 4XZ 0.02501 0.02042 0.03438 0.03788 0.18231 49 4YZ 0.19408 0.04932 -0.06084 0.39504 0.33596 50 6 H 1S -0.02362 -0.00356 -0.00511 -0.13785 -0.13544 51 2S 0.16886 0.03414 -0.04986 -0.46567 -0.18517 52 7 C 1S 0.00557 0.00532 0.00965 -0.03399 -0.00909 53 2S 0.41141 0.13938 -0.07440 -0.39041 -0.43276 54 2PX 0.01859 0.06480 0.00248 -0.10897 -0.08117 55 2PY -0.01150 -0.03074 0.00398 -0.00371 -0.00153 56 2PZ -0.10840 0.00034 0.03921 0.01182 0.07798 57 3S -1.18206 -0.46801 -0.08649 2.70721 1.25790 58 3PX 0.20253 -0.05049 0.01225 -0.05273 0.20868 59 3PY 0.48298 -0.32930 0.09118 -0.41658 0.13426 60 3PZ 0.98507 -0.22433 -0.01560 -1.54082 -0.74923 61 4XX -0.10853 0.07281 -0.10165 -0.20778 0.01164 62 4YY -0.17441 0.21905 0.03703 0.36097 0.08174 63 4ZZ 0.23229 -0.31202 0.10396 -0.07221 -0.01482 64 4XY -0.04083 0.05013 -0.06662 -0.00033 -0.11231 65 4XZ -0.18065 0.17626 -0.04677 0.05640 0.06948 66 4YZ -0.24439 0.18449 -0.12472 0.10219 -0.24233 67 8 H 1S -0.20481 0.25670 -0.03033 0.10105 0.07107 68 2S -0.22837 0.13057 0.00986 0.32801 0.13286 69 9 C 1S -0.02877 0.01045 -0.00120 0.03964 -0.00490 70 2S -0.20250 0.03213 -0.03575 0.26128 0.17682 71 2PX -0.05587 -0.02814 0.00764 0.06285 0.00304 72 2PY 0.04033 -0.03763 0.00630 -0.06887 -0.02005 73 2PZ 0.01778 -0.02679 0.00365 0.02155 -0.08025 74 3S 1.56621 -0.13257 0.09466 -2.23600 -0.71199 75 3PX -0.23681 0.12560 -0.01093 0.52974 -0.13422 76 3PY -0.03464 -0.09398 0.07253 -0.37553 -0.17310 77 3PZ -0.42526 0.03963 0.02317 0.42853 -0.10872 78 4XX 0.08175 -0.38871 0.13227 -0.18314 -0.23220 79 4YY -0.11358 0.39949 -0.11250 0.26698 -0.01972 80 4ZZ 0.04743 0.01874 -0.00759 -0.08575 0.17151 81 4XY 0.18552 0.08568 -0.06143 0.08965 -0.19412 82 4XZ -0.20799 -0.03082 0.02799 0.28723 -0.10468 83 4YZ -0.19841 -0.12583 0.07566 0.24091 -0.15663 84 10 H 1S -0.06416 0.21061 -0.07422 0.05449 0.27870 85 2S -0.03948 -0.12928 -0.01760 0.00634 0.07745 86 11 H 1S -0.21147 -0.23793 0.09474 0.07613 0.00342 87 2S -0.02529 0.05149 0.00434 0.05056 0.07174 88 12 C 1S 0.02877 0.01045 -0.00120 -0.03964 0.00490 89 2S 0.20250 0.03213 -0.03575 -0.26128 -0.17682 90 2PX 0.05587 -0.02814 0.00764 -0.06285 -0.00304 91 2PY -0.04033 -0.03763 0.00630 0.06887 0.02005 92 2PZ 0.01778 0.02679 -0.00365 0.02155 -0.08025 93 3S -1.56621 -0.13257 0.09466 2.23600 0.71199 94 3PX 0.23681 0.12560 -0.01093 -0.52974 0.13422 95 3PY 0.03464 -0.09398 0.07253 0.37553 0.17310 96 3PZ -0.42526 -0.03963 -0.02317 0.42853 -0.10872 97 4XX -0.08175 -0.38871 0.13227 0.18314 0.23220 98 4YY 0.11358 0.39949 -0.11250 -0.26698 0.01972 99 4ZZ -0.04743 0.01874 -0.00759 0.08575 -0.17151 100 4XY -0.18552 0.08568 -0.06143 -0.08965 0.19412 101 4XZ -0.20799 0.03082 -0.02799 0.28723 -0.10468 102 4YZ -0.19841 0.12583 -0.07566 0.24091 -0.15663 103 13 H 1S 0.06416 0.21061 -0.07422 -0.05449 -0.27870 104 2S 0.03948 -0.12928 -0.01760 -0.00634 -0.07745 105 14 H 1S 0.21147 -0.23793 0.09474 -0.07613 -0.00342 106 2S 0.02529 0.05149 0.00434 -0.05056 -0.07174 107 15 C 1S 0.00000 -0.02078 0.00179 0.00000 0.00000 108 2S 0.00000 -0.16489 -0.25922 0.00000 0.00000 109 2PX 0.00000 -0.00921 -0.03892 0.00000 0.00000 110 2PY 0.00000 -0.04672 0.09832 0.00000 0.00000 111 2PZ 0.01189 0.00000 0.00000 -0.00292 -0.00325 112 3S 0.00000 0.59090 0.04815 0.00000 0.00000 113 3PX 0.00000 0.51298 0.30044 0.00000 0.00000 114 3PY 0.00000 -0.13807 -0.11387 0.00000 0.00000 115 3PZ -0.02065 0.00000 0.00000 0.01964 0.07508 116 4XX 0.00000 -0.25371 0.02164 0.00000 0.00000 117 4YY 0.00000 0.09951 -0.16147 0.00000 0.00000 118 4ZZ 0.00000 0.13380 0.16216 0.00000 0.00000 119 4XY 0.00000 -0.12154 -0.41592 0.00000 0.00000 120 4XZ -0.30586 0.00000 0.00000 -0.18076 0.26804 121 4YZ -0.06855 0.00000 0.00000 -0.02974 0.01240 122 16 C 1S 0.01491 0.00348 0.01780 0.01600 0.00403 123 2S 0.27103 0.31941 0.13505 0.31311 -0.15422 124 2PX -0.05493 -0.06938 0.01721 -0.03505 0.07483 125 2PY 0.02206 0.03487 -0.07130 0.03330 -0.05162 126 2PZ 0.03735 -0.14653 -0.10777 0.01078 0.00858 127 3S -0.86888 -0.06688 -0.33784 -1.37839 0.27154 128 3PX 0.28336 0.23801 0.05348 0.47098 -0.22035 129 3PY -0.17235 -0.29311 -0.21358 -0.07775 0.39878 130 3PZ 0.17931 0.40624 0.11726 0.43296 -0.34115 131 4XX 0.09139 0.16581 0.43010 0.05179 -0.04888 132 4YY -0.07153 0.00631 -0.28100 -0.07856 0.09078 133 4ZZ -0.03120 -0.19649 -0.10405 -0.01280 -0.01273 134 4XY 0.19328 0.05469 0.02436 -0.02647 -0.22288 135 4XZ -0.09554 0.03716 -0.00790 -0.13044 0.07109 136 4YZ -0.17015 -0.08256 -0.13971 -0.15400 0.14735 137 17 C 1S -0.01491 0.00348 0.01780 -0.01600 -0.00403 138 2S -0.27103 0.31941 0.13505 -0.31311 0.15422 139 2PX 0.05493 -0.06938 0.01721 0.03505 -0.07483 140 2PY -0.02206 0.03487 -0.07130 -0.03330 0.05162 141 2PZ 0.03735 0.14653 0.10777 0.01078 0.00858 142 3S 0.86888 -0.06688 -0.33784 1.37839 -0.27154 143 3PX -0.28336 0.23801 0.05348 -0.47098 0.22035 144 3PY 0.17235 -0.29311 -0.21358 0.07775 -0.39878 145 3PZ 0.17931 -0.40624 -0.11726 0.43296 -0.34115 146 4XX -0.09139 0.16581 0.43010 -0.05179 0.04888 147 4YY 0.07153 0.00631 -0.28100 0.07856 -0.09078 148 4ZZ 0.03120 -0.19649 -0.10405 0.01280 0.01273 149 4XY -0.19328 0.05469 0.02436 0.02647 0.22288 150 4XZ -0.09554 -0.03716 0.00790 -0.13044 0.07109 151 4YZ -0.17015 0.08256 0.13971 -0.15400 0.14735 152 18 H 1S 0.00000 -0.03630 0.21405 0.00000 0.00000 153 2S 0.00000 -0.19325 -0.14108 0.00000 0.00000 154 19 H 1S 0.04525 -0.13365 -0.10028 0.01123 0.03287 155 2S -0.06039 -0.12923 0.02264 -0.07231 0.17647 156 20 H 1S -0.04525 -0.13365 -0.10028 -0.01123 -0.03287 157 2S 0.06039 -0.12923 0.02264 0.07231 -0.17647 158 21 H 1S 0.00000 0.17699 0.00047 0.00000 0.00000 159 2S 0.00000 0.09295 0.15886 0.00000 0.00000 160 22 O 1S 0.01238 0.00448 -0.00621 0.00403 -0.01623 161 2S -0.03729 -0.00439 -0.18352 0.11883 0.13100 162 2PX -0.02210 0.04153 0.02288 -0.01168 0.02143 163 2PY 0.06417 -0.03346 -0.06787 -0.03184 -0.09274 164 2PZ -0.05309 -0.03833 -0.05799 -0.02382 0.06829 165 3S -0.28062 -0.04842 0.43759 -0.47471 0.11624 166 3PX -0.11904 -0.05823 0.08963 -0.06448 0.08305 167 3PY 0.01129 -0.09495 -0.00156 0.18771 0.12786 168 3PZ 0.01959 0.01201 0.15692 -0.03092 -0.01877 169 4XX -0.02277 0.12442 0.36628 -0.01375 0.00325 170 4YY -0.02301 -0.11658 -0.39514 -0.04707 -0.02078 171 4ZZ 0.06194 -0.00224 -0.03046 0.08238 -0.00995 172 4XY -0.15838 -0.00785 -0.30360 -0.16328 0.12837 173 4XZ -0.12144 -0.04201 -0.14735 -0.05264 0.12219 174 4YZ -0.08450 -0.00382 0.07856 -0.07080 0.08448 175 23 O 1S -0.01238 0.00448 -0.00621 -0.00403 0.01623 176 2S 0.03729 -0.00439 -0.18352 -0.11883 -0.13100 177 2PX 0.02210 0.04153 0.02288 0.01168 -0.02143 178 2PY -0.06417 -0.03346 -0.06787 0.03184 0.09274 179 2PZ -0.05309 0.03833 0.05799 -0.02382 0.06829 180 3S 0.28062 -0.04842 0.43759 0.47471 -0.11624 181 3PX 0.11904 -0.05823 0.08963 0.06448 -0.08305 182 3PY -0.01129 -0.09495 -0.00156 -0.18771 -0.12786 183 3PZ 0.01959 -0.01201 -0.15692 -0.03092 -0.01877 184 4XX 0.02277 0.12442 0.36628 0.01375 -0.00325 185 4YY 0.02301 -0.11658 -0.39514 0.04707 0.02078 186 4ZZ -0.06194 -0.00224 -0.03046 -0.08238 0.00995 187 4XY 0.15838 -0.00785 -0.30360 0.16328 -0.12837 188 4XZ -0.12144 0.04201 0.14735 -0.05264 0.12219 189 4YZ -0.08450 0.00382 -0.07856 -0.07080 0.08448 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37242 2.41460 2.44861 2.45990 1 1 C 1S 0.00690 -0.00115 -0.04138 -0.04636 -0.04077 2 2S 0.04014 -0.08573 -0.23464 -0.11361 -0.13582 3 2PX 0.04310 -0.06773 0.20423 0.03156 0.03702 4 2PY 0.00234 0.03658 -0.17540 -0.06179 -0.05379 5 2PZ 0.02370 0.01543 -0.00082 0.06381 0.04915 6 3S -0.34582 0.97712 1.35368 1.45018 1.20208 7 3PX 0.08014 0.16986 0.13638 -0.04461 -0.04115 8 3PY 0.18396 -0.13994 -0.40500 -0.23107 -0.07843 9 3PZ -0.20252 0.25315 0.54573 0.40189 0.31069 10 4XX -0.37496 -0.17797 0.21989 -0.20011 -0.10025 11 4YY 0.38335 -0.01986 -0.22996 -0.20337 -0.10551 12 4ZZ -0.00958 0.27806 -0.03615 0.38135 0.18519 13 4XY -0.27645 -0.12376 -0.06763 -0.26011 -0.20451 14 4XZ -0.11987 0.24559 0.02864 -0.03963 -0.02791 15 4YZ 0.31086 -0.12083 -0.19707 -0.27608 -0.14360 16 2 H 1S 0.03965 -0.18847 -0.01147 -0.30315 -0.18015 17 2S -0.08650 0.06093 0.08239 0.13067 0.07492 18 3 C 1S -0.01387 0.00046 -0.02121 0.02174 0.01320 19 2S -0.19082 0.19480 -0.13247 0.14299 0.00270 20 2PX -0.01734 0.09980 -0.10354 0.01284 -0.03385 21 2PY -0.07006 -0.00136 0.01411 -0.00981 0.00459 22 2PZ -0.14392 -0.04807 0.14072 -0.00513 -0.02418 23 3S 0.38082 -0.42354 0.31393 -0.75952 -0.56999 24 3PX 0.14777 -0.45768 0.21080 -0.39510 -0.18491 25 3PY -0.16633 -0.00418 -0.11282 0.10197 0.02943 26 3PZ 0.07886 0.10484 0.32844 0.11486 0.19346 27 4XX -0.25351 -0.11737 0.06498 -0.27140 -0.18622 28 4YY -0.03197 0.06875 -0.25884 0.15995 0.10643 29 4ZZ 0.23286 0.08410 0.17467 0.11147 0.09010 30 4XY -0.35920 -0.21551 0.13234 0.15081 0.12154 31 4XZ -0.02009 0.24322 -0.27180 -0.06911 -0.05068 32 4YZ 0.19058 0.00271 -0.39755 0.04991 0.07069 33 4 H 1S -0.00747 -0.15596 0.08261 0.16572 0.16401 34 2S 0.03370 0.02832 0.13020 -0.09794 -0.01895 35 5 C 1S -0.01387 -0.00046 0.02121 0.02174 0.01320 36 2S -0.19082 -0.19480 0.13247 0.14299 0.00270 37 2PX -0.01734 -0.09980 0.10354 0.01284 -0.03385 38 2PY -0.07006 0.00136 -0.01411 -0.00981 0.00459 39 2PZ 0.14392 -0.04807 0.14072 0.00513 0.02418 40 3S 0.38082 0.42354 -0.31393 -0.75952 -0.56999 41 3PX 0.14777 0.45768 -0.21080 -0.39510 -0.18491 42 3PY -0.16633 0.00418 0.11282 0.10197 0.02943 43 3PZ -0.07886 0.10484 0.32844 -0.11486 -0.19346 44 4XX -0.25351 0.11737 -0.06498 -0.27140 -0.18622 45 4YY -0.03197 -0.06875 0.25884 0.15995 0.10643 46 4ZZ 0.23286 -0.08410 -0.17467 0.11147 0.09010 47 4XY -0.35920 0.21551 -0.13234 0.15081 0.12154 48 4XZ 0.02009 0.24322 -0.27180 0.06911 0.05068 49 4YZ -0.19058 0.00271 -0.39755 -0.04991 -0.07069 50 6 H 1S -0.00747 0.15596 -0.08261 0.16572 0.16401 51 2S 0.03370 -0.02832 -0.13020 -0.09794 -0.01895 52 7 C 1S 0.00690 0.00115 0.04138 -0.04636 -0.04077 53 2S 0.04014 0.08573 0.23464 -0.11361 -0.13582 54 2PX 0.04310 0.06773 -0.20423 0.03156 0.03702 55 2PY 0.00234 -0.03658 0.17540 -0.06179 -0.05379 56 2PZ -0.02370 0.01543 -0.00082 -0.06381 -0.04915 57 3S -0.34582 -0.97712 -1.35368 1.45018 1.20208 58 3PX 0.08014 -0.16986 -0.13638 -0.04461 -0.04115 59 3PY 0.18396 0.13994 0.40500 -0.23107 -0.07843 60 3PZ 0.20252 0.25315 0.54573 -0.40189 -0.31069 61 4XX -0.37496 0.17797 -0.21989 -0.20011 -0.10025 62 4YY 0.38335 0.01986 0.22996 -0.20337 -0.10551 63 4ZZ -0.00958 -0.27806 0.03615 0.38135 0.18519 64 4XY -0.27645 0.12376 0.06763 -0.26011 -0.20451 65 4XZ 0.11987 0.24559 0.02864 0.03963 0.02791 66 4YZ -0.31086 -0.12083 -0.19707 0.27608 0.14360 67 8 H 1S 0.03965 0.18847 0.01147 -0.30315 -0.18015 68 2S -0.08650 -0.06093 -0.08239 0.13067 0.07492 69 9 C 1S -0.00989 -0.04395 -0.06539 0.02766 0.01964 70 2S 0.11067 -0.18046 -0.40604 0.12463 0.14304 71 2PX -0.01189 -0.04648 -0.02777 0.07778 0.05023 72 2PY 0.00160 0.00912 0.05076 -0.04282 -0.03773 73 2PZ -0.06534 -0.06953 -0.10563 -0.02623 -0.04188 74 3S 0.08863 1.42363 2.42275 -0.74757 -0.58968 75 3PX 0.02808 -0.39692 -0.84808 0.25914 0.22559 76 3PY 0.12453 0.47694 0.45766 -0.37591 -0.28598 77 3PZ 0.04171 -0.52462 -0.55171 -0.08887 -0.04076 78 4XX -0.03979 -0.19232 -0.30055 -0.14127 -0.10784 79 4YY 0.18746 -0.02667 0.01776 0.04479 0.05086 80 4ZZ -0.19291 0.18640 0.25471 0.11339 0.04781 81 4XY -0.02186 -0.23381 -0.40880 0.33671 0.26503 82 4XZ 0.13187 0.15130 -0.11098 0.03615 0.03384 83 4YZ -0.00181 -0.41658 0.17611 -0.07140 -0.07431 84 10 H 1S -0.05985 0.05039 0.15286 0.04290 0.02694 85 2S -0.01990 0.04194 0.03883 0.00954 0.00217 86 11 H 1S -0.03995 -0.10062 -0.04598 -0.08655 -0.07773 87 2S 0.09417 0.14567 -0.05674 -0.04102 -0.01090 88 12 C 1S -0.00989 0.04395 0.06539 0.02766 0.01964 89 2S 0.11067 0.18046 0.40604 0.12463 0.14304 90 2PX -0.01189 0.04648 0.02777 0.07778 0.05023 91 2PY 0.00160 -0.00912 -0.05076 -0.04282 -0.03773 92 2PZ 0.06534 -0.06953 -0.10563 0.02623 0.04188 93 3S 0.08863 -1.42363 -2.42275 -0.74757 -0.58968 94 3PX 0.02808 0.39692 0.84808 0.25914 0.22559 95 3PY 0.12453 -0.47694 -0.45766 -0.37591 -0.28598 96 3PZ -0.04171 -0.52462 -0.55171 0.08887 0.04076 97 4XX -0.03979 0.19232 0.30055 -0.14127 -0.10784 98 4YY 0.18746 0.02667 -0.01776 0.04479 0.05086 99 4ZZ -0.19291 -0.18640 -0.25471 0.11339 0.04781 100 4XY -0.02186 0.23381 0.40880 0.33671 0.26503 101 4XZ -0.13187 0.15130 -0.11098 -0.03615 -0.03384 102 4YZ 0.00181 -0.41658 0.17611 0.07140 0.07431 103 13 H 1S -0.05985 -0.05039 -0.15286 0.04290 0.02694 104 2S -0.01990 -0.04194 -0.03883 0.00954 0.00217 105 14 H 1S -0.03995 0.10062 0.04598 -0.08655 -0.07773 106 2S 0.09417 -0.14567 0.05674 -0.04102 -0.01090 107 15 C 1S -0.00061 0.00000 0.00000 0.01083 -0.00769 108 2S 0.01224 0.00000 0.00000 -0.07474 -0.05405 109 2PX 0.00927 0.00000 0.00000 -0.01253 -0.00979 110 2PY -0.00230 0.00000 0.00000 0.07591 -0.00548 111 2PZ 0.00000 0.00340 0.03744 0.00000 0.00000 112 3S -0.01727 0.00000 0.00000 -0.27352 0.26662 113 3PX -0.09397 0.00000 0.00000 -0.08542 0.16274 114 3PY -0.04714 0.00000 0.00000 -0.04692 0.01701 115 3PZ 0.00000 -0.00972 0.00778 0.00000 0.00000 116 4XX -0.05722 0.00000 0.00000 -0.24175 0.40550 117 4YY 0.06676 0.00000 0.00000 0.29324 -0.46632 118 4ZZ -0.00070 0.00000 0.00000 -0.02657 0.07581 119 4XY 0.08225 0.00000 0.00000 0.31865 -0.50245 120 4XZ 0.00000 -0.23681 -0.05654 0.00000 0.00000 121 4YZ 0.00000 -0.08085 -0.05164 0.00000 0.00000 122 16 C 1S 0.00090 0.00842 -0.00475 0.00022 0.01218 123 2S 0.03907 0.36742 0.19123 -0.20343 0.12986 124 2PX 0.00468 -0.08003 -0.06930 0.02472 -0.00172 125 2PY -0.01665 0.01829 0.02788 0.02982 0.03583 126 2PZ 0.00425 0.02380 0.00943 0.04393 -0.06341 127 3S -0.05869 -1.19233 -0.22134 0.17260 -0.29187 128 3PX 0.04685 0.35995 0.08286 -0.10397 0.26614 129 3PY 0.05284 -0.19460 -0.02655 -0.07221 -0.09021 130 3PZ -0.00568 0.59560 0.14927 -0.01956 0.04004 131 4XX -0.07717 0.06548 0.03469 0.15135 -0.17601 132 4YY 0.03417 -0.12207 -0.08445 -0.14921 0.21457 133 4ZZ 0.02162 -0.01837 0.00080 0.06695 -0.04111 134 4XY 0.00108 0.09725 0.02497 -0.08346 0.13341 135 4XZ 0.02110 0.01513 0.01859 -0.00583 0.03220 136 4YZ 0.03665 -0.06434 -0.01428 -0.02644 0.02741 137 17 C 1S 0.00090 -0.00842 0.00475 0.00022 0.01218 138 2S 0.03907 -0.36742 -0.19123 -0.20343 0.12986 139 2PX 0.00468 0.08003 0.06930 0.02472 -0.00172 140 2PY -0.01665 -0.01829 -0.02788 0.02982 0.03583 141 2PZ -0.00425 0.02380 0.00943 -0.04393 0.06341 142 3S -0.05869 1.19233 0.22134 0.17260 -0.29187 143 3PX 0.04685 -0.35995 -0.08286 -0.10397 0.26614 144 3PY 0.05284 0.19460 0.02655 -0.07221 -0.09021 145 3PZ 0.00568 0.59560 0.14927 0.01956 -0.04004 146 4XX -0.07717 -0.06548 -0.03469 0.15135 -0.17601 147 4YY 0.03417 0.12207 0.08445 -0.14921 0.21457 148 4ZZ 0.02162 0.01837 -0.00080 0.06695 -0.04111 149 4XY 0.00108 -0.09725 -0.02497 -0.08346 0.13341 150 4XZ -0.02110 0.01513 0.01859 0.00583 -0.03220 151 4YZ -0.03665 -0.06434 -0.01428 0.02644 -0.02741 152 18 H 1S -0.02872 0.00000 0.00000 -0.16006 0.26482 153 2S 0.06648 0.00000 0.00000 0.15911 -0.19535 154 19 H 1S 0.00816 -0.04329 -0.02862 -0.08293 0.05797 155 2S -0.01566 -0.13929 -0.05023 0.05005 -0.09759 156 20 H 1S 0.00816 0.04329 0.02862 -0.08293 0.05797 157 2S -0.01566 0.13929 0.05023 0.05005 -0.09759 158 21 H 1S 0.02408 0.00000 0.00000 0.21021 -0.31993 159 2S -0.04660 0.00000 0.00000 -0.07595 0.17242 160 22 O 1S -0.00186 0.00997 0.00039 -0.00026 -0.00142 161 2S 0.00646 -0.05961 -0.09277 -0.04561 -0.07392 162 2PX -0.00470 -0.01784 -0.01647 -0.01276 0.04432 163 2PY -0.00125 0.06187 0.03364 -0.03634 0.04356 164 2PZ -0.00528 -0.02894 -0.01157 -0.01815 0.00052 165 3S 0.00995 -0.20622 0.11765 0.07750 0.24182 166 3PX 0.01453 -0.07311 0.01739 0.08132 -0.13224 167 3PY -0.01074 -0.02365 -0.06055 0.19558 -0.30239 168 3PZ 0.00900 -0.02837 0.04089 0.07112 0.04095 169 4XX -0.08908 0.00543 -0.04701 0.09336 -0.14444 170 4YY 0.08110 -0.01607 0.01833 -0.08839 0.09020 171 4ZZ -0.00839 0.03699 0.02053 -0.00552 0.05432 172 4XY 0.04390 -0.15722 -0.10824 -0.00667 -0.00263 173 4XZ 0.06610 -0.12427 -0.02261 0.22312 -0.34964 174 4YZ -0.02171 -0.07592 -0.02414 0.19256 -0.25672 175 23 O 1S -0.00186 -0.00997 -0.00039 -0.00026 -0.00142 176 2S 0.00646 0.05961 0.09277 -0.04561 -0.07392 177 2PX -0.00470 0.01784 0.01647 -0.01276 0.04432 178 2PY -0.00125 -0.06187 -0.03364 -0.03634 0.04356 179 2PZ 0.00528 -0.02894 -0.01157 0.01815 -0.00052 180 3S 0.00995 0.20622 -0.11765 0.07750 0.24182 181 3PX 0.01453 0.07311 -0.01739 0.08132 -0.13224 182 3PY -0.01074 0.02365 0.06055 0.19558 -0.30239 183 3PZ -0.00900 -0.02837 0.04089 -0.07112 -0.04095 184 4XX -0.08908 -0.00543 0.04701 0.09336 -0.14444 185 4YY 0.08110 0.01607 -0.01833 -0.08839 0.09020 186 4ZZ -0.00839 -0.03699 -0.02053 -0.00552 0.05432 187 4XY 0.04390 0.15722 0.10824 -0.00667 -0.00263 188 4XZ -0.06610 -0.12427 -0.02261 -0.22312 0.34964 189 4YZ 0.02171 -0.07592 -0.02414 -0.19256 0.25672 161 162 163 164 165 V V V V V Eigenvalues -- 2.46404 2.48233 2.51091 2.55033 2.59077 1 1 C 1S -0.02517 0.01472 -0.05077 0.00066 -0.01785 2 2S -0.37442 0.05426 -1.35964 0.30933 -0.07754 3 2PX -0.00637 0.03258 0.05696 0.01844 -0.04295 4 2PY -0.05365 -0.00857 -0.04880 -0.04027 -0.01669 5 2PZ -0.08968 -0.03631 -0.26532 0.08182 0.01837 6 3S 0.92490 -0.29334 3.35995 -0.33512 0.42566 7 3PX 0.38456 0.01399 -0.07885 0.27502 0.01281 8 3PY -0.05918 -0.22941 -0.14475 -0.10545 -0.00024 9 3PZ 0.57310 0.20912 1.97254 -0.28087 0.26060 10 4XX 0.06294 -0.00081 0.22469 -0.06610 0.19164 11 4YY -0.05123 -0.00697 0.02792 -0.05663 -0.01799 12 4ZZ 0.01538 0.01966 0.02876 0.02547 -0.16632 13 4XY -0.03770 -0.03440 -0.07086 -0.01856 -0.11930 14 4XZ -0.02563 -0.00002 0.02006 0.01543 -0.05939 15 4YZ -0.15022 -0.02456 0.04526 -0.11444 0.04493 16 2 H 1S -0.03253 0.07608 0.08007 -0.04842 0.08543 17 2S 0.14738 0.08427 0.41573 -0.09975 0.05676 18 3 C 1S -0.00592 -0.01123 -0.03359 0.00078 0.00612 19 2S -0.26030 -0.07195 -0.50556 -0.00682 -0.26908 20 2PX -0.08626 -0.00330 -0.19657 0.02263 -0.13503 21 2PY 0.02307 -0.02241 0.01188 0.00400 -0.01091 22 2PZ 0.00802 0.02997 0.09939 -0.01656 0.04624 23 3S 0.18462 0.24989 -0.15486 0.34897 -0.00046 24 3PX 0.23423 0.03389 -0.35070 0.25969 -0.00323 25 3PY 0.04585 0.14514 0.34453 -0.04171 0.09639 26 3PZ -0.07743 -0.15942 0.42977 -0.09097 0.02891 27 4XX 0.15098 0.04466 0.15483 0.01754 0.00475 28 4YY -0.09199 -0.09052 -0.25622 0.02143 0.06737 29 4ZZ -0.00080 0.03983 0.15249 -0.02367 0.00974 30 4XY 0.02376 -0.05523 -0.14273 0.05767 0.03973 31 4XZ 0.08439 -0.01297 0.04090 0.05357 0.09430 32 4YZ 0.06424 -0.00807 0.02018 -0.01093 -0.00511 33 4 H 1S -0.04752 -0.08409 -0.14959 -0.00693 -0.03564 34 2S 0.05819 -0.05799 -0.00382 0.04989 -0.00682 35 5 C 1S 0.00592 0.01123 0.03359 -0.00078 0.00612 36 2S 0.26030 0.07195 0.50556 0.00682 -0.26908 37 2PX 0.08626 0.00330 0.19657 -0.02263 -0.13503 38 2PY -0.02307 0.02241 -0.01188 -0.00400 -0.01091 39 2PZ 0.00802 0.02997 0.09939 -0.01656 -0.04624 40 3S -0.18462 -0.24989 0.15486 -0.34897 -0.00046 41 3PX -0.23423 -0.03389 0.35070 -0.25969 -0.00323 42 3PY -0.04585 -0.14514 -0.34453 0.04171 0.09639 43 3PZ -0.07743 -0.15942 0.42977 -0.09097 -0.02891 44 4XX -0.15098 -0.04466 -0.15483 -0.01754 0.00475 45 4YY 0.09199 0.09052 0.25622 -0.02143 0.06737 46 4ZZ 0.00080 -0.03983 -0.15249 0.02367 0.00974 47 4XY -0.02376 0.05523 0.14273 -0.05767 0.03973 48 4XZ 0.08439 -0.01297 0.04090 0.05357 -0.09430 49 4YZ 0.06424 -0.00807 0.02018 -0.01093 0.00511 50 6 H 1S 0.04752 0.08409 0.14959 0.00693 -0.03564 51 2S -0.05819 0.05799 0.00382 -0.04989 -0.00682 52 7 C 1S 0.02517 -0.01472 0.05077 -0.00066 -0.01785 53 2S 0.37442 -0.05426 1.35964 -0.30933 -0.07754 54 2PX 0.00637 -0.03258 -0.05696 -0.01844 -0.04295 55 2PY 0.05365 0.00857 0.04880 0.04027 -0.01669 56 2PZ -0.08968 -0.03631 -0.26532 0.08182 -0.01837 57 3S -0.92490 0.29334 -3.35995 0.33512 0.42566 58 3PX -0.38456 -0.01399 0.07885 -0.27502 0.01281 59 3PY 0.05918 0.22941 0.14475 0.10545 -0.00024 60 3PZ 0.57310 0.20912 1.97254 -0.28087 -0.26060 61 4XX -0.06294 0.00081 -0.22469 0.06610 0.19164 62 4YY 0.05123 0.00697 -0.02792 0.05663 -0.01799 63 4ZZ -0.01538 -0.01966 -0.02876 -0.02547 -0.16632 64 4XY 0.03770 0.03440 0.07086 0.01856 -0.11930 65 4XZ -0.02563 -0.00002 0.02006 0.01543 0.05939 66 4YZ -0.15022 -0.02456 0.04526 -0.11444 -0.04493 67 8 H 1S 0.03253 -0.07608 -0.08007 0.04842 0.08543 68 2S -0.14738 -0.08427 -0.41573 0.09975 0.05676 69 9 C 1S -0.03940 -0.01895 -0.05940 -0.02278 0.01115 70 2S -0.22514 -0.11941 -0.62893 -0.30934 0.06239 71 2PX -0.01623 -0.00556 -0.04557 -0.00683 0.02313 72 2PY 0.03934 -0.02034 0.08230 -0.08464 -0.02796 73 2PZ -0.04873 -0.02427 0.01854 -0.03710 -0.04629 74 3S 1.61633 0.64266 3.58837 0.85108 -0.27476 75 3PX -0.00536 -0.00379 -0.90840 0.27185 0.08394 76 3PY 0.67857 0.25395 0.36217 0.79644 -0.14047 77 3PZ -0.41723 -0.32873 -0.95407 -0.26326 0.01698 78 4XX 0.33138 0.01905 -0.14382 0.26097 0.04188 79 4YY -0.49439 -0.11667 0.24174 -0.31516 -0.01619 80 4ZZ 0.14913 0.08576 0.00057 0.11132 -0.01314 81 4XY -0.11233 -0.01611 0.02115 -0.13504 0.05707 82 4XZ 0.37730 0.05209 0.18170 0.13087 0.01919 83 4YZ 0.18556 -0.02833 -0.21197 0.05989 -0.06262 84 10 H 1S -0.45611 -0.09673 -0.08307 -0.31395 0.00654 85 2S 0.06301 0.04378 0.06271 -0.05507 -0.01005 86 11 H 1S 0.33641 0.05014 -0.39267 0.27393 -0.02143 87 2S -0.01504 0.07690 -0.07864 0.18957 -0.00029 88 12 C 1S 0.03940 0.01895 0.05940 0.02278 0.01115 89 2S 0.22514 0.11941 0.62893 0.30934 0.06239 90 2PX 0.01623 0.00556 0.04557 0.00683 0.02313 91 2PY -0.03934 0.02034 -0.08230 0.08464 -0.02796 92 2PZ -0.04873 -0.02427 0.01854 -0.03710 0.04629 93 3S -1.61633 -0.64266 -3.58837 -0.85108 -0.27476 94 3PX 0.00536 0.00379 0.90840 -0.27185 0.08394 95 3PY -0.67857 -0.25395 -0.36217 -0.79644 -0.14047 96 3PZ -0.41723 -0.32873 -0.95407 -0.26326 -0.01698 97 4XX -0.33138 -0.01905 0.14382 -0.26097 0.04188 98 4YY 0.49439 0.11667 -0.24174 0.31516 -0.01619 99 4ZZ -0.14913 -0.08576 -0.00057 -0.11132 -0.01314 100 4XY 0.11233 0.01611 -0.02115 0.13504 0.05707 101 4XZ 0.37730 0.05209 0.18170 0.13087 -0.01919 102 4YZ 0.18556 -0.02833 -0.21197 0.05989 0.06262 103 13 H 1S 0.45611 0.09673 0.08307 0.31395 0.00654 104 2S -0.06301 -0.04378 -0.06271 0.05507 -0.01005 105 14 H 1S -0.33641 -0.05014 0.39267 -0.27393 -0.02143 106 2S 0.01504 -0.07690 0.07864 -0.18957 -0.00029 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.06993 108 2S 0.00000 0.00000 0.00000 0.00000 -0.52149 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.23152 110 2PY 0.00000 0.00000 0.00000 0.00000 0.55452 111 2PZ -0.03668 -0.03966 -0.07820 -0.03362 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -2.02849 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.12596 114 3PY 0.00000 0.00000 0.00000 0.00000 0.79015 115 3PZ -0.01441 -0.01444 -0.18228 -0.15536 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.36147 117 4YY 0.00000 0.00000 0.00000 0.00000 -0.23382 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.04863 119 4XY 0.00000 0.00000 0.00000 0.00000 0.43904 120 4XZ -0.14736 0.03248 0.17294 0.22887 0.00000 121 4YZ -0.08036 0.03107 0.23900 0.26916 0.00000 122 16 C 1S -0.00211 -0.01722 -0.04822 -0.00493 0.03522 123 2S -0.31530 0.27836 -0.86478 0.23774 0.02502 124 2PX 0.07606 -0.03834 0.18677 0.02761 0.07882 125 2PY -0.08210 0.05419 -0.10800 -0.02429 -0.21282 126 2PZ 0.04987 -0.15661 -0.11624 -0.15364 -0.14399 127 3S 0.49770 0.67063 3.60634 0.15356 -0.72515 128 3PX -0.48428 -0.09031 -1.56892 -0.42234 0.54809 129 3PY -0.00151 0.79664 0.36998 0.77067 -0.38386 130 3PZ 0.06802 -0.67667 -1.45992 -0.33611 0.20858 131 4XX 0.10099 -0.66174 -0.04027 -0.00376 0.04278 132 4YY 0.04175 0.38387 0.05041 -0.24735 -0.08911 133 4ZZ -0.08095 0.23531 0.13792 0.23371 0.08973 134 4XY 0.05381 0.05120 0.13017 -0.07095 0.38285 135 4XZ 0.27288 0.03691 -0.05454 -0.38533 -0.02218 136 4YZ 0.24098 -0.17457 0.00345 -0.43038 0.05005 137 17 C 1S 0.00211 0.01722 0.04822 0.00493 0.03522 138 2S 0.31530 -0.27836 0.86478 -0.23774 0.02502 139 2PX -0.07606 0.03834 -0.18677 -0.02761 0.07882 140 2PY 0.08210 -0.05419 0.10800 0.02429 -0.21282 141 2PZ 0.04987 -0.15661 -0.11624 -0.15364 0.14399 142 3S -0.49770 -0.67063 -3.60634 -0.15356 -0.72515 143 3PX 0.48428 0.09031 1.56892 0.42234 0.54809 144 3PY 0.00151 -0.79664 -0.36998 -0.77067 -0.38386 145 3PZ 0.06802 -0.67667 -1.45992 -0.33611 -0.20858 146 4XX -0.10099 0.66174 0.04027 0.00376 0.04278 147 4YY -0.04175 -0.38387 -0.05041 0.24735 -0.08911 148 4ZZ 0.08095 -0.23531 -0.13792 -0.23371 0.08973 149 4XY -0.05381 -0.05120 -0.13017 0.07095 0.38285 150 4XZ 0.27288 0.03691 -0.05454 -0.38533 0.02218 151 4YZ 0.24098 -0.17457 0.00345 -0.43038 -0.05005 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05137 153 2S 0.00000 0.00000 0.00000 0.00000 0.09246 154 19 H 1S -0.06755 0.22000 0.12548 0.21418 0.04134 155 2S 0.04535 0.13746 0.45833 0.20310 -0.21091 156 20 H 1S 0.06755 -0.22000 -0.12548 -0.21418 0.04134 157 2S -0.04535 -0.13746 -0.45833 -0.20310 -0.21091 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.09876 159 2S 0.00000 0.00000 0.00000 0.00000 0.16899 160 22 O 1S -0.00433 -0.00645 -0.00307 0.00866 -0.05992 161 2S 0.05244 -0.12585 -0.01328 -0.09590 -0.88788 162 2PX 0.00579 -0.07365 0.00262 -0.02449 0.01890 163 2PY -0.00550 -0.01810 -0.02187 0.00399 -0.02165 164 2PZ 0.04875 -0.04544 0.02104 -0.04007 -0.08841 165 3S 0.14266 0.46193 0.69255 0.28285 2.91859 166 3PX -0.02282 0.34441 0.10304 0.12669 0.15650 167 3PY -0.07715 0.06065 -0.31791 -0.14782 -0.12626 168 3PZ -0.11238 0.20581 -0.01299 0.04841 1.22954 169 4XX 0.11180 0.33016 -0.01592 -0.20964 -0.45720 170 4YY -0.08748 -0.43098 0.12599 0.24954 -0.20946 171 4ZZ -0.04317 0.03488 -0.15342 -0.01671 0.38893 172 4XY 0.03059 -0.14823 0.32955 0.17572 -0.29691 173 4XZ -0.16155 0.30299 0.06335 0.16867 0.11735 174 4YZ 0.01623 -0.01562 0.06767 -0.04730 0.07661 175 23 O 1S 0.00433 0.00645 0.00307 -0.00866 -0.05992 176 2S -0.05244 0.12585 0.01328 0.09590 -0.88788 177 2PX -0.00579 0.07365 -0.00262 0.02449 0.01890 178 2PY 0.00550 0.01810 0.02187 -0.00399 -0.02165 179 2PZ 0.04875 -0.04544 0.02104 -0.04007 0.08841 180 3S -0.14266 -0.46193 -0.69255 -0.28285 2.91859 181 3PX 0.02282 -0.34441 -0.10304 -0.12669 0.15650 182 3PY 0.07715 -0.06065 0.31791 0.14782 -0.12626 183 3PZ -0.11238 0.20581 -0.01299 0.04841 -1.22954 184 4XX -0.11180 -0.33016 0.01592 0.20964 -0.45720 185 4YY 0.08748 0.43098 -0.12599 -0.24954 -0.20946 186 4ZZ 0.04317 -0.03488 0.15342 0.01671 0.38893 187 4XY -0.03059 0.14823 -0.32955 -0.17572 -0.29691 188 4XZ -0.16155 0.30299 0.06335 0.16867 -0.11735 189 4YZ 0.01623 -0.01562 0.06767 -0.04730 -0.07661 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64877 2.67413 2.69190 2.70154 1 1 C 1S -0.05413 0.05194 -0.02390 0.00078 -0.03850 2 2S 0.04564 0.62932 -0.08568 -0.04812 -0.13504 3 2PX -0.18914 0.17895 -0.15339 0.29820 0.10039 4 2PY 0.00930 -0.04059 0.03459 -0.13810 -0.04855 5 2PZ 0.15267 0.03799 0.05986 -0.07918 0.04816 6 3S 1.38324 -3.38544 1.14443 -0.30698 0.97433 7 3PX -0.30097 0.49047 -0.16046 0.94186 0.14621 8 3PY -0.05252 0.08668 -0.27448 -0.47245 -0.25861 9 3PZ 0.60160 -1.77741 0.46389 -0.09672 0.30747 10 4XX 0.51748 -0.11919 0.19363 -0.12383 -0.13599 11 4YY -0.18384 0.23225 -0.17980 0.30631 0.17222 12 4ZZ -0.40610 -0.20143 0.06955 -0.24830 -0.04771 13 4XY -0.49749 0.14829 0.13577 -0.23655 -0.36070 14 4XZ -0.21680 0.23654 -0.02118 0.64356 0.00348 15 4YZ 0.06504 0.01227 -0.20370 -0.24686 -0.02788 16 2 H 1S 0.21216 0.07821 -0.05457 0.12658 0.00981 17 2S 0.01095 -0.32956 0.18039 -0.07054 0.05832 18 3 C 1S 0.03415 -0.09825 0.01677 -0.02484 -0.03171 19 2S 0.01161 -0.30065 0.03275 0.09106 0.02902 20 2PX -0.31086 0.14283 -0.04409 0.24030 -0.02443 21 2PY 0.05893 -0.02229 0.02892 -0.07515 -0.00741 22 2PZ 0.28022 0.22329 0.07149 -0.04758 0.26000 23 3S -0.97723 5.02888 -0.68731 1.02051 0.61511 24 3PX -0.54181 1.79957 -0.53132 0.46965 -0.13226 25 3PY 0.11737 -0.58150 0.31138 -0.10568 0.14391 26 3PZ 0.03690 1.51082 0.19725 -0.40682 0.46377 27 4XX -0.17621 0.09104 -0.07270 0.44481 -0.32398 28 4YY 0.27193 -0.60354 0.01130 -0.11510 -0.16626 29 4ZZ -0.12338 0.52913 0.12838 -0.21171 0.48006 30 4XY -0.01302 -0.27537 0.31300 -0.26518 -0.09510 31 4XZ 0.38477 0.21216 0.24041 -0.16969 -0.00809 32 4YZ -0.06318 -0.11783 -0.26701 0.07474 0.30696 33 4 H 1S -0.10218 -0.23670 -0.04221 -0.12053 0.05025 34 2S -0.06380 0.54346 -0.05494 0.11276 -0.04508 35 5 C 1S 0.03415 0.09825 -0.01677 -0.02484 0.03171 36 2S 0.01161 0.30065 -0.03275 0.09106 -0.02902 37 2PX -0.31086 -0.14283 0.04409 0.24030 0.02443 38 2PY 0.05893 0.02229 -0.02892 -0.07515 0.00741 39 2PZ -0.28022 0.22329 0.07149 0.04758 0.26000 40 3S -0.97723 -5.02888 0.68731 1.02051 -0.61511 41 3PX -0.54181 -1.79957 0.53132 0.46965 0.13226 42 3PY 0.11737 0.58150 -0.31138 -0.10568 -0.14391 43 3PZ -0.03690 1.51082 0.19725 0.40682 0.46377 44 4XX -0.17621 -0.09104 0.07270 0.44481 0.32398 45 4YY 0.27193 0.60354 -0.01130 -0.11510 0.16626 46 4ZZ -0.12338 -0.52913 -0.12838 -0.21171 -0.48006 47 4XY -0.01302 0.27537 -0.31300 -0.26518 0.09510 48 4XZ -0.38477 0.21216 0.24041 0.16969 -0.00809 49 4YZ 0.06318 -0.11783 -0.26701 -0.07474 0.30696 50 6 H 1S -0.10218 0.23670 0.04221 -0.12053 -0.05025 51 2S -0.06380 -0.54346 0.05494 0.11276 0.04508 52 7 C 1S -0.05413 -0.05194 0.02390 0.00078 0.03850 53 2S 0.04564 -0.62932 0.08568 -0.04812 0.13504 54 2PX -0.18914 -0.17895 0.15339 0.29820 -0.10039 55 2PY 0.00930 0.04059 -0.03459 -0.13810 0.04855 56 2PZ -0.15267 0.03799 0.05986 0.07918 0.04816 57 3S 1.38324 3.38544 -1.14443 -0.30698 -0.97433 58 3PX -0.30097 -0.49047 0.16046 0.94186 -0.14621 59 3PY -0.05252 -0.08668 0.27448 -0.47245 0.25861 60 3PZ -0.60160 -1.77741 0.46389 0.09672 0.30747 61 4XX 0.51748 0.11919 -0.19363 -0.12383 0.13599 62 4YY -0.18384 -0.23225 0.17980 0.30631 -0.17222 63 4ZZ -0.40610 0.20143 -0.06955 -0.24830 0.04771 64 4XY -0.49749 -0.14829 -0.13577 -0.23655 0.36070 65 4XZ 0.21680 0.23654 -0.02118 -0.64356 0.00348 66 4YZ -0.06504 0.01227 -0.20370 0.24686 -0.02788 67 8 H 1S 0.21216 -0.07821 0.05457 0.12658 -0.00981 68 2S 0.01095 0.32956 -0.18039 -0.07054 -0.05832 69 9 C 1S 0.02390 0.03328 0.04115 0.03997 -0.00899 70 2S -0.03239 0.11075 -0.09439 -0.08824 0.10461 71 2PX 0.10330 0.06904 -0.00118 0.13514 -0.07857 72 2PY -0.09882 -0.07553 0.02225 -0.13931 0.11322 73 2PZ -0.10499 0.03640 0.20039 -0.05918 0.08085 74 3S -0.42211 -1.90252 -0.33721 -0.74429 0.19426 75 3PX 0.14163 0.36545 -0.32596 0.26553 -0.41944 76 3PY -0.21715 -0.22285 0.09240 -0.26655 0.00309 77 3PZ 0.01072 0.55338 0.58781 -0.23394 0.51657 78 4XX 0.14040 0.16698 0.38156 -0.00638 0.12919 79 4YY -0.03600 -0.00306 0.40773 -0.05008 0.02428 80 4ZZ -0.03374 -0.12047 -0.64048 0.13749 -0.21832 81 4XY 0.16104 -0.00155 -0.01977 0.31309 -0.22978 82 4XZ 0.12555 -0.05703 0.16670 0.19244 -0.27277 83 4YZ -0.17691 0.07112 -0.09538 -0.16366 0.20604 84 10 H 1S -0.06009 0.00911 -0.10637 -0.05584 0.09894 85 2S 0.05514 0.06570 0.07642 -0.01117 -0.02806 86 11 H 1S -0.04858 0.11853 -0.13751 -0.01476 0.01258 87 2S -0.02622 0.00976 0.01624 0.00722 -0.16677 88 12 C 1S 0.02390 -0.03328 -0.04115 0.03997 0.00899 89 2S -0.03239 -0.11075 0.09439 -0.08824 -0.10461 90 2PX 0.10330 -0.06904 0.00118 0.13514 0.07857 91 2PY -0.09882 0.07553 -0.02225 -0.13931 -0.11322 92 2PZ 0.10499 0.03640 0.20039 0.05918 0.08085 93 3S -0.42211 1.90252 0.33721 -0.74429 -0.19426 94 3PX 0.14163 -0.36545 0.32596 0.26553 0.41944 95 3PY -0.21715 0.22285 -0.09240 -0.26655 -0.00309 96 3PZ -0.01072 0.55338 0.58781 0.23394 0.51657 97 4XX 0.14040 -0.16698 -0.38156 -0.00638 -0.12919 98 4YY -0.03600 0.00306 -0.40773 -0.05008 -0.02428 99 4ZZ -0.03374 0.12047 0.64048 0.13749 0.21832 100 4XY 0.16104 0.00155 0.01977 0.31309 0.22978 101 4XZ -0.12555 -0.05703 0.16670 -0.19244 -0.27277 102 4YZ 0.17691 0.07112 -0.09538 0.16366 0.20604 103 13 H 1S -0.06009 -0.00911 0.10637 -0.05584 -0.09894 104 2S 0.05514 -0.06570 -0.07642 -0.01117 0.02806 105 14 H 1S -0.04858 -0.11853 0.13751 -0.01476 -0.01258 106 2S -0.02622 -0.00976 -0.01624 0.00722 0.16677 107 15 C 1S -0.01811 0.00000 0.00000 0.00095 0.00000 108 2S 0.09350 0.00000 0.00000 0.00624 0.00000 109 2PX 0.06328 0.00000 0.00000 -0.00809 0.00000 110 2PY -0.13561 0.00000 0.00000 0.00710 0.00000 111 2PZ 0.00000 0.20420 0.03176 0.00000 -0.25216 112 3S 0.55612 0.00000 0.00000 0.01241 0.00000 113 3PX 0.05896 0.00000 0.00000 0.00054 0.00000 114 3PY -0.27095 0.00000 0.00000 0.04985 0.00000 115 3PZ 0.00000 0.27711 -0.03394 0.00000 -0.31141 116 4XX -0.08709 0.00000 0.00000 -0.01000 0.00000 117 4YY 0.13494 0.00000 0.00000 -0.04570 0.00000 118 4ZZ -0.07107 0.00000 0.00000 0.02742 0.00000 119 4XY -0.13214 0.00000 0.00000 0.02864 0.00000 120 4XZ 0.00000 0.18579 -0.04121 0.00000 -0.17853 121 4YZ 0.00000 -0.24081 -0.02576 0.00000 0.30083 122 16 C 1S -0.00055 0.02798 -0.03239 -0.00367 -0.03668 123 2S -0.09768 0.06967 0.02610 0.00386 -0.13787 124 2PX 0.02388 -0.00987 -0.04917 -0.04014 0.03655 125 2PY 0.07296 0.06517 0.05218 0.04977 -0.04108 126 2PZ 0.01528 0.16737 -0.13825 0.02819 -0.24575 127 3S 0.17641 -0.88736 1.13265 0.11544 1.35823 128 3PX -0.14011 -0.01768 -0.06091 -0.04154 -0.13451 129 3PY 0.05842 0.31567 0.02494 0.06630 -0.21486 130 3PZ -0.01169 0.39809 -0.47813 0.00549 -0.74117 131 4XX 0.04352 0.14326 -0.14216 0.01143 -0.14486 132 4YY 0.00109 0.15785 -0.14296 0.01814 -0.28341 133 4ZZ 0.00518 -0.30301 0.26162 -0.00724 0.47773 134 4XY -0.12457 -0.13192 -0.07356 -0.05768 0.03476 135 4XZ 0.03511 -0.07078 0.13428 -0.03431 0.16967 136 4YZ -0.04985 0.00770 0.01434 0.04386 0.04210 137 17 C 1S -0.00055 -0.02798 0.03239 -0.00367 0.03668 138 2S -0.09768 -0.06967 -0.02610 0.00386 0.13787 139 2PX 0.02388 0.00987 0.04917 -0.04014 -0.03655 140 2PY 0.07296 -0.06517 -0.05218 0.04977 0.04108 141 2PZ -0.01528 0.16737 -0.13825 -0.02819 -0.24575 142 3S 0.17641 0.88736 -1.13265 0.11544 -1.35823 143 3PX -0.14011 0.01768 0.06091 -0.04154 0.13451 144 3PY 0.05842 -0.31567 -0.02494 0.06630 0.21486 145 3PZ 0.01169 0.39809 -0.47813 -0.00549 -0.74117 146 4XX 0.04352 -0.14326 0.14216 0.01143 0.14486 147 4YY 0.00109 -0.15785 0.14296 0.01814 0.28341 148 4ZZ 0.00518 0.30301 -0.26162 -0.00724 -0.47773 149 4XY -0.12457 0.13192 0.07356 -0.05768 -0.03476 150 4XZ -0.03511 -0.07078 0.13428 0.03431 0.16967 151 4YZ 0.04985 0.00770 0.01434 -0.04386 0.04210 152 18 H 1S -0.00399 0.00000 0.00000 0.00064 0.00000 153 2S 0.00094 0.00000 0.00000 -0.03058 0.00000 154 19 H 1S -0.07155 0.06429 -0.11098 0.00689 -0.13248 155 2S 0.09420 0.03090 0.02663 -0.02252 0.14496 156 20 H 1S -0.07155 -0.06429 0.11098 0.00689 0.13248 157 2S 0.09420 -0.03090 -0.02663 -0.02252 -0.14496 158 21 H 1S -0.02424 0.00000 0.00000 0.00768 0.00000 159 2S -0.03178 0.00000 0.00000 -0.01818 0.00000 160 22 O 1S 0.01342 -0.02872 0.00077 0.00860 0.01841 161 2S 0.22213 -0.12036 -0.13263 0.02288 0.17833 162 2PX 0.00245 -0.00462 -0.01575 -0.00282 -0.01091 163 2PY 0.00284 -0.04674 0.03851 0.01590 0.03132 164 2PZ 0.02109 0.02671 -0.01906 0.00301 -0.01287 165 3S -0.73375 0.60868 0.29436 -0.16348 -0.55919 166 3PX -0.03285 0.08089 0.06899 -0.06907 -0.02546 167 3PY 0.03767 0.14279 -0.14032 0.05253 -0.18048 168 3PZ -0.31268 0.21024 0.11310 -0.03600 -0.24472 169 4XX 0.14225 -0.17428 -0.00752 -0.00099 0.11912 170 4YY 0.07721 -0.03779 0.00159 -0.03452 0.04858 171 4ZZ -0.15843 0.09898 0.00950 0.07965 -0.15048 172 4XY 0.02777 -0.10525 -0.07224 0.08330 0.09620 173 4XZ -0.02034 0.05613 -0.00448 -0.02036 -0.04151 174 4YZ -0.00327 0.10299 -0.03270 0.04731 -0.12652 175 23 O 1S 0.01342 0.02872 -0.00077 0.00860 -0.01841 176 2S 0.22213 0.12036 0.13263 0.02288 -0.17833 177 2PX 0.00245 0.00462 0.01575 -0.00282 0.01091 178 2PY 0.00284 0.04674 -0.03851 0.01590 -0.03132 179 2PZ -0.02109 0.02671 -0.01906 -0.00301 -0.01287 180 3S -0.73375 -0.60868 -0.29436 -0.16348 0.55919 181 3PX -0.03285 -0.08089 -0.06899 -0.06907 0.02546 182 3PY 0.03767 -0.14279 0.14032 0.05253 0.18048 183 3PZ 0.31268 0.21024 0.11310 0.03600 -0.24472 184 4XX 0.14225 0.17428 0.00752 -0.00099 -0.11912 185 4YY 0.07721 0.03779 -0.00159 -0.03452 -0.04858 186 4ZZ -0.15843 -0.09898 -0.00950 0.07965 0.15048 187 4XY 0.02777 0.10525 0.07224 0.08330 -0.09620 188 4XZ 0.02034 0.05613 -0.00448 0.02036 -0.04151 189 4YZ 0.00327 0.10299 -0.03270 -0.04731 -0.12652 171 172 173 174 175 V V V V V Eigenvalues -- 2.75480 2.76750 2.80348 2.88873 2.89681 1 1 C 1S -0.06137 -0.00199 -0.03634 -0.00858 -0.00697 2 2S -0.71431 -0.02014 -0.69379 -0.23886 -0.03850 3 2PX -0.07778 0.05729 0.03387 -0.06632 0.02089 4 2PY -0.09114 -0.01408 -0.01626 0.00756 -0.00010 5 2PZ 0.00836 -0.02068 -0.09558 -0.01197 -0.01433 6 3S 3.70989 -0.05210 1.82358 0.73369 0.16742 7 3PX -0.04718 0.21191 -0.13374 -0.13962 0.23517 8 3PY -0.30040 -0.05153 0.25770 0.09345 -0.08917 9 3PZ 1.68574 -0.06017 0.93287 0.35495 0.08108 10 4XX 0.07066 -0.06631 0.01642 0.06544 -0.01399 11 4YY -0.04683 0.05632 0.13142 0.00862 0.02633 12 4ZZ 0.18332 -0.01416 0.00460 0.03836 -0.02699 13 4XY -0.37414 0.02762 -0.04936 -0.01287 -0.01006 14 4XZ -0.12629 0.08863 -0.02997 -0.09303 0.06203 15 4YZ -0.15338 -0.04121 0.13470 0.04463 -0.03970 16 2 H 1S -0.12088 -0.01521 0.00916 -0.01746 0.00371 17 2S 0.40298 -0.00156 0.13153 0.08985 0.03049 18 3 C 1S 0.04009 -0.00684 -0.00404 0.00282 -0.00578 19 2S 0.23161 -0.07710 -0.23593 -0.02898 0.00806 20 2PX -0.13167 0.04106 -0.08869 -0.06103 0.01930 21 2PY 0.01060 -0.01547 -0.00218 0.01024 0.00755 22 2PZ 0.10293 -0.04754 -0.00632 0.06864 -0.00454 23 3S -2.98478 0.29199 -0.55118 -0.35889 0.15301 24 3PX -1.49621 0.16264 -0.29024 -0.31014 0.06301 25 3PY 0.51800 -0.01631 0.20640 0.09583 -0.01422 26 3PZ -0.56402 -0.02857 0.05683 0.11456 -0.07294 27 4XX -0.31669 0.07789 0.04148 -0.10148 0.03001 28 4YY 0.19127 -0.03668 0.04945 0.01637 -0.01638 29 4ZZ 0.14177 0.00678 -0.04348 0.10200 -0.02368 30 4XY 0.08874 -0.00783 -0.02208 0.02964 0.00272 31 4XZ -0.04732 -0.05947 -0.03043 0.04501 -0.02824 32 4YZ 0.17744 0.01889 0.14250 0.00259 0.00837 33 4 H 1S 0.10422 0.00498 0.00497 0.00118 -0.00085 34 2S -0.36872 0.02764 -0.07111 -0.05307 0.00963 35 5 C 1S -0.04009 -0.00684 0.00404 -0.00282 -0.00578 36 2S -0.23161 -0.07710 0.23593 0.02898 0.00806 37 2PX 0.13167 0.04106 0.08869 0.06103 0.01930 38 2PY -0.01060 -0.01547 0.00218 -0.01024 0.00755 39 2PZ 0.10293 0.04754 -0.00632 0.06864 0.00454 40 3S 2.98478 0.29199 0.55118 0.35889 0.15301 41 3PX 1.49621 0.16264 0.29024 0.31014 0.06301 42 3PY -0.51800 -0.01631 -0.20640 -0.09583 -0.01422 43 3PZ -0.56402 0.02857 0.05683 0.11456 0.07294 44 4XX 0.31669 0.07789 -0.04148 0.10148 0.03001 45 4YY -0.19127 -0.03668 -0.04945 -0.01637 -0.01638 46 4ZZ -0.14177 0.00678 0.04348 -0.10200 -0.02368 47 4XY -0.08874 -0.00783 0.02208 -0.02964 0.00272 48 4XZ -0.04732 0.05947 -0.03043 0.04501 0.02824 49 4YZ 0.17744 -0.01889 0.14250 0.00259 -0.00837 50 6 H 1S -0.10422 0.00498 -0.00497 -0.00118 -0.00085 51 2S 0.36872 0.02764 0.07111 0.05307 0.00963 52 7 C 1S 0.06137 -0.00199 0.03634 0.00858 -0.00697 53 2S 0.71431 -0.02014 0.69379 0.23886 -0.03850 54 2PX 0.07778 0.05729 -0.03387 0.06632 0.02089 55 2PY 0.09114 -0.01408 0.01626 -0.00756 -0.00010 56 2PZ 0.00836 0.02068 -0.09558 -0.01197 0.01433 57 3S -3.70989 -0.05210 -1.82358 -0.73369 0.16742 58 3PX 0.04718 0.21191 0.13374 0.13962 0.23517 59 3PY 0.30040 -0.05153 -0.25770 -0.09345 -0.08917 60 3PZ 1.68574 0.06017 0.93287 0.35495 -0.08108 61 4XX -0.07066 -0.06631 -0.01642 -0.06544 -0.01399 62 4YY 0.04683 0.05632 -0.13142 -0.00862 0.02633 63 4ZZ -0.18332 -0.01416 -0.00460 -0.03836 -0.02699 64 4XY 0.37414 0.02762 0.04936 0.01287 -0.01006 65 4XZ -0.12629 -0.08863 -0.02997 -0.09303 -0.06203 66 4YZ -0.15338 0.04121 0.13470 0.04463 0.03970 67 8 H 1S 0.12088 -0.01521 -0.00916 0.01746 0.00371 68 2S -0.40298 -0.00156 -0.13153 -0.08985 0.03049 69 9 C 1S -0.04106 0.00380 -0.02655 -0.00788 0.00898 70 2S -0.30564 0.06481 -0.18209 -0.03307 0.08219 71 2PX -0.12902 0.00322 -0.02941 -0.00379 0.01684 72 2PY 0.09174 0.00981 0.04025 0.02268 0.00198 73 2PZ 0.10022 -0.00972 -0.03295 -0.01455 -0.02569 74 3S 2.30858 -0.15628 1.42001 0.41573 -0.29709 75 3PX -0.59010 0.04379 -0.19871 -0.06240 0.06541 76 3PY 0.86207 -0.11203 0.16138 -0.05281 -0.17926 77 3PZ -0.06831 -0.03095 -0.48439 -0.12893 -0.02546 78 4XX 0.18436 -0.03006 -0.05827 -0.04680 -0.00442 79 4YY 0.10759 -0.00544 -0.06035 -0.00161 -0.02325 80 4ZZ -0.28571 0.01132 0.13268 0.03266 0.01678 81 4XY -0.23431 0.03207 0.01057 0.03181 0.03962 82 4XZ -0.06903 0.00254 0.01764 0.01269 0.00450 83 4YZ 0.05976 -0.02090 0.00151 -0.00808 -0.02345 84 10 H 1S -0.15925 0.03402 -0.04627 0.00620 0.03494 85 2S -0.02302 -0.04117 -0.01941 -0.03654 -0.02681 86 11 H 1S -0.04768 -0.00820 -0.04933 -0.04267 -0.00121 87 2S 0.04737 -0.02369 -0.06034 -0.05317 -0.03995 88 12 C 1S 0.04106 0.00380 0.02655 0.00788 0.00898 89 2S 0.30564 0.06481 0.18209 0.03307 0.08219 90 2PX 0.12902 0.00322 0.02941 0.00379 0.01684 91 2PY -0.09174 0.00981 -0.04025 -0.02268 0.00198 92 2PZ 0.10022 0.00972 -0.03295 -0.01455 0.02569 93 3S -2.30858 -0.15628 -1.42001 -0.41573 -0.29709 94 3PX 0.59010 0.04379 0.19871 0.06240 0.06541 95 3PY -0.86207 -0.11203 -0.16138 0.05281 -0.17926 96 3PZ -0.06831 0.03095 -0.48439 -0.12893 0.02546 97 4XX -0.18436 -0.03006 0.05827 0.04680 -0.00442 98 4YY -0.10759 -0.00544 0.06035 0.00161 -0.02325 99 4ZZ 0.28571 0.01132 -0.13268 -0.03266 0.01678 100 4XY 0.23431 0.03207 -0.01057 -0.03181 0.03962 101 4XZ -0.06903 -0.00254 0.01764 0.01269 -0.00450 102 4YZ 0.05976 0.02090 0.00151 -0.00808 0.02345 103 13 H 1S 0.15925 0.03402 0.04627 -0.00620 0.03494 104 2S 0.02302 -0.04117 0.01941 0.03654 -0.02681 105 14 H 1S 0.04768 -0.00820 0.04933 0.04267 -0.00121 106 2S -0.04737 -0.02369 0.06034 0.05317 -0.03995 107 15 C 1S 0.00000 0.02964 0.00000 0.00000 -0.07565 108 2S 0.00000 -0.04889 0.00000 0.00000 0.24767 109 2PX 0.00000 -0.03150 0.00000 0.00000 0.13325 110 2PY 0.00000 0.10831 0.00000 0.00000 -0.41036 111 2PZ 0.32298 0.00000 0.68864 -0.28747 0.00000 112 3S 0.00000 -0.80480 0.00000 0.00000 2.09095 113 3PX 0.00000 0.00428 0.00000 0.00000 0.13841 114 3PY 0.00000 0.01696 0.00000 0.00000 -0.48113 115 3PZ 0.36155 0.00000 0.41836 -0.31152 0.00000 116 4XX 0.00000 0.30939 0.00000 0.00000 -0.45044 117 4YY 0.00000 0.49032 0.00000 0.00000 -0.14606 118 4ZZ 0.00000 -0.73193 0.00000 0.00000 0.57304 119 4XY 0.00000 -0.07874 0.00000 0.00000 -0.03896 120 4XZ 0.21367 0.00000 0.24188 0.02204 0.00000 121 4YZ -0.37850 0.00000 -0.64723 0.27612 0.00000 122 16 C 1S 0.01746 0.02571 -0.10052 -0.00381 0.02891 123 2S -0.00387 -0.06317 -0.63347 -0.20473 -0.20214 124 2PX -0.02601 0.18637 -0.01817 -0.07565 0.23193 125 2PY -0.02903 -0.22942 0.24520 0.13288 -0.32593 126 2PZ 0.27700 -0.17637 -0.24848 0.23379 -0.09477 127 3S -0.63058 -0.64792 5.68925 0.65662 -0.96161 128 3PX -0.16782 0.24510 -1.97515 -0.39496 0.33848 129 3PY 0.14697 -0.23323 0.84058 0.12361 -0.41099 130 3PZ 0.66154 -0.15144 -2.19772 -0.18233 -0.30216 131 4XX 0.10296 0.01656 -0.14849 0.30428 -0.04867 132 4YY 0.38292 0.02203 -0.14721 0.16397 -0.23936 133 4ZZ -0.60809 -0.04201 0.44159 -0.44552 0.21202 134 4XY 0.09825 0.22503 -0.35883 -0.19058 0.38413 135 4XZ -0.21492 0.23321 0.20289 0.54176 0.09549 136 4YZ -0.04847 -0.21653 -0.03091 -0.44352 -0.14566 137 17 C 1S -0.01746 0.02571 0.10052 0.00381 0.02891 138 2S 0.00387 -0.06317 0.63347 0.20473 -0.20214 139 2PX 0.02601 0.18637 0.01817 0.07565 0.23193 140 2PY 0.02903 -0.22942 -0.24520 -0.13288 -0.32593 141 2PZ 0.27700 0.17637 -0.24848 0.23379 0.09477 142 3S 0.63058 -0.64792 -5.68925 -0.65662 -0.96161 143 3PX 0.16782 0.24510 1.97515 0.39496 0.33848 144 3PY -0.14697 -0.23323 -0.84058 -0.12361 -0.41099 145 3PZ 0.66154 0.15144 -2.19772 -0.18233 0.30216 146 4XX -0.10296 0.01656 0.14849 -0.30428 -0.04867 147 4YY -0.38292 0.02203 0.14721 -0.16397 -0.23936 148 4ZZ 0.60809 -0.04201 -0.44159 0.44552 0.21202 149 4XY -0.09825 0.22503 0.35883 0.19058 0.38413 150 4XZ -0.21492 -0.23321 0.20289 0.54176 -0.09549 151 4YZ -0.04847 0.21653 -0.03091 -0.44352 0.14566 152 18 H 1S 0.00000 -0.09589 0.00000 0.00000 -0.05694 153 2S 0.00000 0.19051 0.00000 0.00000 -0.12881 154 19 H 1S 0.19059 -0.04266 -0.15193 -0.32098 0.04703 155 2S -0.17992 0.04733 0.67129 0.26556 0.01370 156 20 H 1S -0.19059 -0.04266 0.15193 0.32098 0.04703 157 2S 0.17992 0.04733 -0.67129 -0.26556 0.01370 158 21 H 1S 0.00000 -0.06413 0.00000 0.00000 0.01032 159 2S 0.00000 0.18127 0.00000 0.00000 -0.17267 160 22 O 1S -0.01464 -0.04984 -0.04009 0.02616 0.00109 161 2S -0.26012 -0.36236 -0.94394 -0.06618 -0.02147 162 2PX 0.01770 0.00746 -0.00700 -0.02098 -0.02911 163 2PY -0.01774 0.00626 0.05327 0.03048 0.04153 164 2PZ 0.02374 0.07154 -0.04089 -0.03663 0.04494 165 3S 0.82171 1.47257 3.20401 -0.03374 0.05328 166 3PX -0.00188 0.21697 0.27040 0.14406 0.74041 167 3PY 0.14499 -0.21211 -0.49471 -0.33406 -1.16838 168 3PZ 0.28217 0.22335 1.09339 0.06682 -0.40324 169 4XX -0.09542 -0.15939 -0.39889 0.01190 0.23178 170 4YY -0.04776 0.43954 0.08281 0.00754 0.12967 171 4ZZ 0.17845 -0.49099 0.28948 0.16286 -0.29262 172 4XY -0.04499 -0.50837 -0.22179 0.15594 -0.27794 173 4XZ 0.02103 -0.04600 -0.02941 0.26814 0.42485 174 4YZ 0.21368 0.17165 0.17641 -0.45707 -0.72875 175 23 O 1S 0.01464 -0.04984 0.04009 -0.02616 0.00109 176 2S 0.26012 -0.36236 0.94394 0.06618 -0.02147 177 2PX -0.01770 0.00746 0.00700 0.02098 -0.02911 178 2PY 0.01774 0.00626 -0.05327 -0.03048 0.04153 179 2PZ 0.02374 -0.07154 -0.04089 -0.03663 -0.04494 180 3S -0.82171 1.47257 -3.20401 0.03374 0.05328 181 3PX 0.00188 0.21697 -0.27040 -0.14406 0.74041 182 3PY -0.14499 -0.21211 0.49471 0.33406 -1.16838 183 3PZ 0.28217 -0.22335 1.09339 0.06682 0.40324 184 4XX 0.09542 -0.15939 0.39889 -0.01190 0.23178 185 4YY 0.04776 0.43954 -0.08281 -0.00754 0.12967 186 4ZZ -0.17845 -0.49099 -0.28948 -0.16286 -0.29262 187 4XY 0.04499 -0.50837 0.22179 -0.15594 -0.27794 188 4XZ 0.02103 0.04600 -0.02941 0.26814 -0.42485 189 4YZ 0.21368 -0.17165 0.17641 -0.45707 0.72875 176 177 178 179 180 V V V V V Eigenvalues -- 2.94340 3.13277 3.13758 4.01179 4.12438 1 1 C 1S -0.00653 -0.05215 0.02008 0.02129 0.00040 2 2S 0.09698 -0.35712 -0.32868 -0.35024 -0.48833 3 2PX -0.31019 -0.10859 0.17195 -0.01106 -0.03411 4 2PY 0.12177 -0.00971 -0.02296 0.00071 -0.00822 5 2PZ 0.12837 0.00595 -0.09203 -0.01528 -0.00351 6 3S 0.71187 2.19458 -0.31263 0.34448 1.33316 7 3PX -1.32169 0.06934 0.12061 0.14606 0.02966 8 3PY 0.58026 -0.09661 0.21528 -0.02611 0.03077 9 3PZ 0.20467 1.00356 -0.07184 0.22762 0.79786 10 4XX 0.21661 0.32920 -0.32804 0.15179 0.17979 11 4YY -0.20198 0.04301 0.10826 0.15658 0.15479 12 4ZZ 0.06413 -0.29914 0.37337 0.12164 0.12526 13 4XY 0.06493 -0.27478 0.27250 -0.01698 -0.08262 14 4XZ -0.56786 0.01055 0.00970 0.02029 -0.01427 15 4YZ 0.24067 0.02024 0.00168 -0.00228 0.00909 16 2 H 1S -0.01989 0.12502 -0.16478 -0.01644 -0.00050 17 2S 0.04836 0.11961 0.09075 0.10149 0.20453 18 3 C 1S 0.00195 0.03546 -0.04249 0.01045 -0.02429 19 2S -0.01618 -0.24349 -0.02640 -0.10435 0.29823 20 2PX -0.24603 -0.10814 0.05049 -0.02220 -0.05308 21 2PY 0.06399 0.00056 -0.00422 0.01511 0.03564 22 2PZ 0.40656 -0.03708 0.05011 -0.00429 -0.02151 23 3S -0.21719 -1.38610 1.17572 -0.05896 -0.98206 24 3PX -0.97334 -0.63040 0.45345 -0.03595 -0.48322 25 3PY 0.16127 0.34382 -0.13375 0.01874 0.10278 26 3PZ 1.38270 -0.31142 0.32654 0.00331 -0.27401 27 4XX -0.62293 0.15393 -0.09399 0.01894 -0.19136 28 4YY -0.00477 0.24467 -0.22834 0.06099 -0.06811 29 4ZZ 0.64544 -0.23496 0.28337 0.04473 -0.22490 30 4XY 0.18795 -0.05258 0.07171 0.02768 0.03250 31 4XZ 0.36671 0.47023 -0.54585 0.00455 0.02982 32 4YZ -0.13856 -0.05698 0.14541 0.01291 -0.00193 33 4 H 1S 0.00508 -0.21481 0.21436 0.00771 0.02692 34 2S -0.02160 -0.06660 -0.00724 -0.00088 -0.14046 35 5 C 1S -0.00195 -0.03546 0.04249 0.01045 0.02429 36 2S 0.01618 0.24349 0.02640 -0.10435 -0.29823 37 2PX 0.24603 0.10814 -0.05049 -0.02220 0.05308 38 2PY -0.06399 -0.00056 0.00422 0.01511 -0.03564 39 2PZ 0.40656 -0.03708 0.05011 0.00429 -0.02151 40 3S 0.21719 1.38610 -1.17572 -0.05896 0.98206 41 3PX 0.97334 0.63040 -0.45345 -0.03595 0.48322 42 3PY -0.16127 -0.34382 0.13375 0.01874 -0.10278 43 3PZ 1.38270 -0.31142 0.32654 -0.00331 -0.27401 44 4XX 0.62293 -0.15393 0.09399 0.01894 0.19136 45 4YY 0.00477 -0.24467 0.22834 0.06099 0.06811 46 4ZZ -0.64544 0.23496 -0.28337 0.04473 0.22490 47 4XY -0.18795 0.05258 -0.07171 0.02768 -0.03250 48 4XZ 0.36671 0.47023 -0.54585 -0.00455 0.02982 49 4YZ -0.13856 -0.05698 0.14541 -0.01291 -0.00193 50 6 H 1S -0.00508 0.21481 -0.21436 0.00771 -0.02692 51 2S 0.02160 0.06660 0.00724 -0.00088 0.14046 52 7 C 1S 0.00653 0.05215 -0.02008 0.02129 -0.00040 53 2S -0.09698 0.35712 0.32868 -0.35024 0.48833 54 2PX 0.31019 0.10859 -0.17195 -0.01106 0.03411 55 2PY -0.12177 0.00971 0.02296 0.00071 0.00822 56 2PZ 0.12837 0.00595 -0.09203 0.01528 -0.00351 57 3S -0.71187 -2.19458 0.31263 0.34448 -1.33316 58 3PX 1.32169 -0.06934 -0.12061 0.14606 -0.02966 59 3PY -0.58026 0.09661 -0.21528 -0.02611 -0.03077 60 3PZ 0.20467 1.00356 -0.07184 -0.22762 0.79786 61 4XX -0.21661 -0.32920 0.32804 0.15179 -0.17979 62 4YY 0.20198 -0.04301 -0.10826 0.15658 -0.15479 63 4ZZ -0.06413 0.29914 -0.37337 0.12164 -0.12526 64 4XY -0.06493 0.27478 -0.27250 -0.01698 0.08262 65 4XZ -0.56786 0.01055 0.00970 -0.02029 -0.01427 66 4YZ 0.24067 0.02024 0.00168 0.00228 0.00909 67 8 H 1S 0.01989 -0.12502 0.16478 -0.01644 0.00050 68 2S -0.04836 -0.11961 -0.09075 0.10149 -0.20453 69 9 C 1S 0.00079 -0.04247 0.01461 -0.00346 0.01404 70 2S -0.02981 -0.23157 -0.15368 0.15347 -0.53042 71 2PX 0.08794 -0.08295 0.04306 0.02070 -0.05048 72 2PY -0.07580 0.06203 -0.06469 -0.01320 -0.00692 73 2PZ -0.12477 0.03602 -0.03852 -0.02596 -0.00336 74 3S -0.15524 1.84713 -0.02672 -0.26572 1.18559 75 3PX 0.25190 -0.29502 0.04186 0.08374 -0.13372 76 3PY -0.49730 0.57180 0.12111 -0.15411 0.62694 77 3PZ -0.75716 -0.29864 -0.13939 -0.01249 -0.38960 78 4XX -0.18381 -0.05649 0.13579 -0.05656 0.18914 79 4YY -0.18935 0.02243 -0.00561 -0.07029 0.17134 80 4ZZ 0.36486 0.03019 -0.00692 -0.03267 0.20831 81 4XY 0.22096 -0.11094 0.06750 0.04179 -0.05872 82 4XZ 0.09471 -0.12343 0.17088 0.00162 -0.00196 83 4YZ -0.07609 0.15437 -0.18495 -0.01805 0.00116 84 10 H 1S 0.02204 -0.07025 -0.10051 0.03221 -0.12409 85 2S 0.02853 -0.04627 0.10960 -0.02977 0.03712 86 11 H 1S -0.01128 -0.01648 -0.00717 0.00452 -0.00955 87 2S -0.03330 0.02631 0.06462 -0.02356 0.18386 88 12 C 1S -0.00079 0.04247 -0.01461 -0.00346 -0.01404 89 2S 0.02981 0.23157 0.15368 0.15347 0.53042 90 2PX -0.08794 0.08295 -0.04306 0.02070 0.05048 91 2PY 0.07580 -0.06203 0.06469 -0.01320 0.00692 92 2PZ -0.12477 0.03602 -0.03852 0.02596 -0.00336 93 3S 0.15524 -1.84713 0.02672 -0.26572 -1.18559 94 3PX -0.25190 0.29502 -0.04186 0.08374 0.13372 95 3PY 0.49730 -0.57180 -0.12111 -0.15411 -0.62694 96 3PZ -0.75716 -0.29864 -0.13939 0.01249 -0.38960 97 4XX 0.18381 0.05649 -0.13579 -0.05656 -0.18914 98 4YY 0.18935 -0.02243 0.00561 -0.07029 -0.17134 99 4ZZ -0.36486 -0.03019 0.00692 -0.03267 -0.20831 100 4XY -0.22096 0.11094 -0.06750 0.04179 0.05872 101 4XZ 0.09471 -0.12343 0.17088 -0.00162 -0.00196 102 4YZ -0.07609 0.15437 -0.18495 0.01805 0.00116 103 13 H 1S -0.02204 0.07025 0.10051 0.03221 0.12409 104 2S -0.02853 0.04627 -0.10960 -0.02977 -0.03712 105 14 H 1S 0.01128 0.01648 0.00717 0.00452 0.00955 106 2S 0.03330 -0.02631 -0.06462 -0.02356 -0.18386 107 15 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00000 108 2S 0.00000 0.00000 0.00000 0.95560 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.08554 0.00000 110 2PY 0.00000 0.00000 0.00000 0.16552 0.00000 111 2PZ 0.05134 -0.24421 -0.21414 0.00000 0.05159 112 3S 0.00000 0.00000 0.00000 -2.06876 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.18675 0.00000 114 3PY 0.00000 0.00000 0.00000 0.78689 0.00000 115 3PZ 0.04746 -0.62899 -0.54784 0.00000 0.38790 116 4XX 0.00000 0.00000 0.00000 -0.54378 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.59084 0.00000 118 4ZZ 0.00000 0.00000 0.00000 -0.37877 0.00000 119 4XY 0.00000 0.00000 0.00000 0.03174 0.00000 120 4XZ -0.00791 -0.13862 -0.12334 0.00000 -0.00771 121 4YZ -0.03205 0.31439 0.27709 0.00000 0.11061 122 16 C 1S -0.00367 -0.05435 -0.03782 0.00123 0.08514 123 2S -0.00768 -0.11745 -0.14671 0.15192 -0.85870 124 2PX 0.00818 -0.16429 -0.12548 -0.02324 -0.05911 125 2PY -0.01491 0.28898 0.27625 -0.06706 0.15703 126 2PZ -0.01927 0.18220 0.14677 -0.04214 -0.10572 127 3S 0.26656 2.62584 2.09080 -0.95608 2.92266 128 3PX -0.15776 -1.38070 -1.23431 0.43869 -1.69757 129 3PY 0.17779 0.84806 0.76532 -0.33895 1.42608 130 3PZ -0.16173 -0.37681 -0.22361 -0.07594 -0.59860 131 4XX -0.02467 -0.01148 0.04016 0.01111 0.39950 132 4YY -0.01334 0.19917 0.17150 0.01421 0.47011 133 4ZZ 0.04303 -0.19523 -0.14083 -0.01788 0.52918 134 4XY 0.00134 -0.36050 -0.34550 0.05411 -0.15228 135 4XZ -0.10928 -0.27007 -0.22168 -0.06953 0.01167 136 4YZ 0.08454 0.33227 0.31365 0.07757 -0.00817 137 17 C 1S 0.00367 0.05435 0.03782 0.00123 -0.08514 138 2S 0.00768 0.11745 0.14671 0.15192 0.85870 139 2PX -0.00818 0.16429 0.12548 -0.02324 0.05911 140 2PY 0.01491 -0.28898 -0.27625 -0.06706 -0.15703 141 2PZ -0.01927 0.18220 0.14677 0.04214 -0.10572 142 3S -0.26656 -2.62584 -2.09080 -0.95608 -2.92266 143 3PX 0.15776 1.38070 1.23431 0.43869 1.69757 144 3PY -0.17779 -0.84806 -0.76532 -0.33895 -1.42608 145 3PZ -0.16173 -0.37681 -0.22361 0.07594 -0.59860 146 4XX 0.02467 0.01148 -0.04016 0.01111 -0.39950 147 4YY 0.01334 -0.19917 -0.17150 0.01421 -0.47011 148 4ZZ -0.04303 0.19523 0.14083 -0.01788 -0.52918 149 4XY -0.00134 0.36050 0.34550 0.05411 0.15228 150 4XZ -0.10928 -0.27007 -0.22168 0.06953 0.01167 151 4YZ 0.08454 0.33227 0.31365 -0.07757 -0.00817 152 18 H 1S 0.00000 0.00000 0.00000 0.21765 0.00000 153 2S 0.00000 0.00000 0.00000 -0.05430 0.00000 154 19 H 1S 0.08596 0.13713 0.10028 0.08418 -0.01876 155 2S 0.01984 0.20361 0.21275 -0.07817 0.50144 156 20 H 1S -0.08596 -0.13713 -0.10028 0.08418 0.01876 157 2S -0.01984 -0.20361 -0.21275 -0.07817 -0.50144 158 21 H 1S 0.00000 0.00000 0.00000 0.24395 0.00000 159 2S 0.00000 0.00000 0.00000 0.04135 0.00000 160 22 O 1S -0.00818 0.00900 0.00162 -0.39386 -0.40274 161 2S -0.02812 -0.37939 -0.31940 -0.40217 -0.63405 162 2PX 0.00996 0.01892 0.01595 -0.04426 -0.03971 163 2PY -0.02230 0.01400 0.00489 0.04675 0.04922 164 2PZ -0.00406 0.02351 0.02236 -0.13944 -0.16610 165 3S 0.22993 1.26457 1.14267 4.81433 5.56259 166 3PX 0.01641 0.65564 0.58363 0.16631 0.61659 167 3PY 0.00841 -1.19522 -1.04490 -0.11544 -0.85409 168 3PZ 0.05880 0.01993 0.00986 0.97373 0.87162 169 4XX -0.00585 0.19263 0.14284 -1.33762 -1.38008 170 4YY 0.00291 0.35179 0.29745 -1.26867 -1.15525 171 4ZZ -0.03992 -0.25957 -0.24335 -1.17535 -1.26424 172 4XY -0.03678 -0.33626 -0.30759 -0.08602 -0.24432 173 4XZ -0.02817 0.19791 0.16590 -0.00689 0.11721 174 4YZ 0.03955 -0.36813 -0.32385 0.09154 -0.14412 175 23 O 1S 0.00818 -0.00900 -0.00162 -0.39386 0.40274 176 2S 0.02812 0.37939 0.31940 -0.40217 0.63405 177 2PX -0.00996 -0.01892 -0.01595 -0.04426 0.03971 178 2PY 0.02230 -0.01400 -0.00489 0.04675 -0.04922 179 2PZ -0.00406 0.02351 0.02236 0.13944 -0.16610 180 3S -0.22993 -1.26457 -1.14267 4.81433 -5.56259 181 3PX -0.01641 -0.65564 -0.58363 0.16631 -0.61659 182 3PY -0.00841 1.19522 1.04490 -0.11544 0.85409 183 3PZ 0.05880 0.01993 0.00986 -0.97373 0.87162 184 4XX 0.00585 -0.19263 -0.14284 -1.33762 1.38008 185 4YY -0.00291 -0.35179 -0.29745 -1.26867 1.15525 186 4ZZ 0.03992 0.25957 0.24335 -1.17535 1.26424 187 4XY 0.03678 0.33626 0.30759 -0.08602 0.24432 188 4XZ -0.02817 0.19791 0.16590 0.00689 0.11721 189 4YZ 0.03955 -0.36813 -0.32385 -0.09154 -0.14412 181 182 183 184 185 V V V V V Eigenvalues -- 4.12774 4.22310 4.28840 4.36077 4.37993 1 1 C 1S -0.10300 -0.11083 0.00692 0.03335 -0.19976 2 2S 0.63253 0.56287 -0.06313 -0.05357 0.75271 3 2PX -0.05373 0.12198 -0.04171 0.05463 -0.08298 4 2PY -0.02044 -0.05660 -0.00891 -0.00105 -0.02358 5 2PZ 0.04705 -0.03488 0.02492 -0.01995 -0.05245 6 3S 0.21517 0.58950 -0.18224 -0.07777 1.41529 7 3PX 0.05896 -0.21449 -0.05947 -0.09831 -0.04536 8 3PY -0.02614 0.18215 0.07254 -0.08905 -0.07498 9 3PZ 0.01260 0.05881 0.00182 -0.01333 0.65982 10 4XX -0.28599 -0.45920 0.10196 0.00868 -0.55289 11 4YY -0.35810 -0.33479 0.04021 0.04434 -0.69445 12 4ZZ -0.40603 -0.44936 0.03334 0.11994 -0.64344 13 4XY -0.07306 -0.01763 -0.01907 -0.00585 -0.10661 14 4XZ -0.00650 0.11337 -0.04782 0.03082 -0.03354 15 4YZ -0.03071 -0.04268 0.02454 -0.02967 -0.02059 16 2 H 1S 0.05964 0.04749 0.00784 -0.02035 0.08245 17 2S -0.08702 -0.12398 0.01697 0.03337 0.05223 18 3 C 1S -0.19034 0.18102 -0.13467 0.18646 -0.20247 19 2S 1.30303 -0.98128 0.76657 -0.99262 1.24487 20 2PX 0.00246 0.11866 -0.06639 0.06853 -0.03157 21 2PY -0.01591 -0.02948 -0.00633 0.02437 -0.02512 22 2PZ 0.05778 -0.05010 0.03795 -0.02337 -0.15014 23 3S 0.42793 -0.86327 0.39962 -0.65977 0.31025 24 3PX -0.06477 -0.23155 0.07166 -0.11528 -0.35728 25 3PY 0.04817 0.03739 0.01641 -0.04636 0.23237 26 3PZ -0.06483 0.04970 0.01277 -0.00370 0.07485 27 4XX -0.76262 0.75258 -0.54275 0.71412 -0.76618 28 4YY -0.74239 0.69622 -0.51563 0.70858 -0.78033 29 4ZZ -0.70203 0.61132 -0.47293 0.63304 -0.97460 30 4XY 0.01011 -0.01209 0.02127 -0.03393 -0.00281 31 4XZ 0.00258 -0.04904 0.01556 0.00420 0.01322 32 4YZ 0.00398 0.02520 0.00236 -0.01241 0.02200 33 4 H 1S 0.07595 -0.05785 0.06027 -0.08991 0.04487 34 2S -0.19383 0.08319 -0.09692 0.16681 -0.26632 35 5 C 1S -0.19034 0.18102 -0.13467 0.18646 0.20247 36 2S 1.30303 -0.98128 0.76657 -0.99262 -1.24487 37 2PX 0.00246 0.11866 -0.06639 0.06853 0.03157 38 2PY -0.01591 -0.02948 -0.00633 0.02437 0.02512 39 2PZ -0.05778 0.05010 -0.03795 0.02337 -0.15014 40 3S 0.42793 -0.86327 0.39962 -0.65977 -0.31025 41 3PX -0.06477 -0.23155 0.07166 -0.11528 0.35728 42 3PY 0.04817 0.03739 0.01641 -0.04636 -0.23237 43 3PZ 0.06483 -0.04970 -0.01277 0.00370 0.07485 44 4XX -0.76262 0.75258 -0.54275 0.71412 0.76618 45 4YY -0.74239 0.69622 -0.51563 0.70858 0.78033 46 4ZZ -0.70203 0.61132 -0.47293 0.63304 0.97460 47 4XY 0.01011 -0.01209 0.02127 -0.03393 0.00281 48 4XZ -0.00258 0.04904 -0.01556 -0.00420 0.01322 49 4YZ -0.00398 -0.02520 -0.00236 0.01241 0.02200 50 6 H 1S 0.07595 -0.05785 0.06027 -0.08991 -0.04487 51 2S -0.19383 0.08319 -0.09692 0.16681 0.26632 52 7 C 1S -0.10300 -0.11083 0.00692 0.03335 0.19976 53 2S 0.63253 0.56287 -0.06313 -0.05357 -0.75271 54 2PX -0.05373 0.12198 -0.04171 0.05463 0.08298 55 2PY -0.02044 -0.05660 -0.00891 -0.00105 0.02358 56 2PZ -0.04705 0.03488 -0.02492 0.01995 -0.05245 57 3S 0.21517 0.58950 -0.18224 -0.07777 -1.41529 58 3PX 0.05896 -0.21449 -0.05947 -0.09831 0.04536 59 3PY -0.02614 0.18215 0.07254 -0.08905 0.07498 60 3PZ -0.01260 -0.05881 -0.00182 0.01333 0.65982 61 4XX -0.28599 -0.45920 0.10196 0.00868 0.55289 62 4YY -0.35810 -0.33479 0.04021 0.04434 0.69445 63 4ZZ -0.40603 -0.44936 0.03334 0.11994 0.64344 64 4XY -0.07306 -0.01763 -0.01907 -0.00585 0.10661 65 4XZ 0.00650 -0.11337 0.04782 -0.03082 -0.03354 66 4YZ 0.03071 0.04268 -0.02454 0.02967 -0.02059 67 8 H 1S 0.05964 0.04749 0.00784 -0.02035 -0.08245 68 2S -0.08702 -0.12398 0.01697 0.03337 -0.05223 69 9 C 1S -0.16664 -0.27398 -0.01251 0.03687 0.14555 70 2S 1.05847 1.43502 0.08023 -0.21208 -0.92164 71 2PX 0.00010 0.01929 -0.01524 0.02700 -0.00130 72 2PY 0.00378 -0.02895 -0.00400 0.03259 0.03211 73 2PZ -0.02773 -0.00367 -0.00604 0.00003 -0.04601 74 3S 0.45177 1.16028 0.14594 -0.11275 -0.17989 75 3PX 0.04836 -0.02891 0.03540 -0.11945 -0.31029 76 3PY -0.08662 0.06488 0.03716 -0.07533 0.10571 77 3PZ 0.03825 0.08212 0.05332 -0.01185 -0.05395 78 4XX -0.66499 -1.02851 -0.05404 0.14433 0.54410 79 4YY -0.67045 -1.04082 -0.04490 0.13875 0.58040 80 4ZZ -0.57875 -0.90596 -0.04654 0.13138 0.66276 81 4XY -0.00027 -0.03209 0.01158 -0.01206 0.02704 82 4XZ -0.00894 -0.00801 -0.00245 0.00569 0.03007 83 4YZ 0.00558 0.02544 0.00111 -0.01231 -0.02346 84 10 H 1S 0.06637 0.07181 -0.00422 0.00008 -0.02480 85 2S -0.15152 -0.27594 -0.06130 0.13374 0.20284 86 11 H 1S 0.06813 0.08770 -0.00118 -0.02109 -0.08581 87 2S -0.19219 -0.25767 0.00884 -0.04887 0.15906 88 12 C 1S -0.16664 -0.27398 -0.01251 0.03687 -0.14555 89 2S 1.05847 1.43502 0.08023 -0.21208 0.92164 90 2PX 0.00010 0.01929 -0.01524 0.02700 0.00130 91 2PY 0.00378 -0.02895 -0.00400 0.03259 -0.03211 92 2PZ 0.02773 0.00367 0.00604 -0.00003 -0.04601 93 3S 0.45177 1.16028 0.14594 -0.11275 0.17989 94 3PX 0.04836 -0.02891 0.03540 -0.11945 0.31029 95 3PY -0.08662 0.06488 0.03716 -0.07533 -0.10571 96 3PZ -0.03825 -0.08212 -0.05332 0.01185 -0.05395 97 4XX -0.66499 -1.02851 -0.05404 0.14433 -0.54410 98 4YY -0.67045 -1.04082 -0.04490 0.13875 -0.58040 99 4ZZ -0.57875 -0.90596 -0.04654 0.13138 -0.66276 100 4XY -0.00027 -0.03209 0.01158 -0.01206 -0.02704 101 4XZ 0.00894 0.00801 0.00245 -0.00569 0.03007 102 4YZ -0.00558 -0.02544 -0.00111 0.01231 -0.02346 103 13 H 1S 0.06637 0.07181 -0.00422 0.00008 0.02480 104 2S -0.15152 -0.27594 -0.06130 0.13374 -0.20284 105 14 H 1S 0.06813 0.08770 -0.00118 -0.02109 0.08581 106 2S -0.19219 -0.25767 0.00884 -0.04887 -0.15906 107 15 C 1S 0.06791 -0.06152 -0.42863 -0.17060 0.00000 108 2S -0.26792 0.31330 2.39263 1.13088 0.00000 109 2PX -0.00846 0.01767 -0.07119 -0.00901 0.00000 110 2PY 0.01367 0.00859 0.14976 0.07002 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00601 112 3S -0.74238 0.52645 2.26403 0.82103 0.00000 113 3PX -0.13632 -0.02840 0.14176 -0.17714 0.00000 114 3PY 0.18642 -0.12129 -0.01999 0.02628 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17733 116 4XX 0.23555 -0.22950 -1.60921 -0.67881 0.00000 117 4YY 0.20220 -0.22670 -1.67885 -0.75714 0.00000 118 4ZZ 0.24040 -0.23834 -1.86097 -0.78470 0.00000 119 4XY 0.03815 -0.01916 0.03396 0.05069 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.01148 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03140 122 16 C 1S -0.18303 0.10055 0.09050 -0.27588 0.12016 123 2S 1.20777 -0.54831 -0.32754 1.45170 -0.95838 124 2PX 0.02625 0.00177 -0.03047 0.09480 -0.02032 125 2PY -0.05569 0.00609 0.00603 -0.02189 0.01395 126 2PZ -0.07557 0.05432 -0.01797 -0.04590 -0.08727 127 3S 0.35428 -0.35497 -0.20544 1.13155 -0.45564 128 3PX 0.07871 -0.15636 0.12810 -0.19995 -0.05373 129 3PY -0.00792 0.20451 -0.06663 -0.03537 -0.26363 130 3PZ 0.02757 -0.09962 0.20193 0.04228 -0.02982 131 4XX -0.73901 0.40166 0.31992 -1.06054 0.53410 132 4YY -0.75743 0.37122 0.27050 -1.08553 0.58644 133 4ZZ -0.66491 0.34393 0.26033 -0.94520 0.65216 134 4XY 0.03289 -0.05191 0.02880 0.05812 -0.01296 135 4XZ -0.00118 -0.01906 0.02276 -0.00516 -0.00503 136 4YZ -0.02147 0.03177 0.01095 -0.03347 0.03560 137 17 C 1S -0.18303 0.10055 0.09050 -0.27588 -0.12016 138 2S 1.20777 -0.54831 -0.32754 1.45170 0.95838 139 2PX 0.02625 0.00177 -0.03047 0.09480 0.02032 140 2PY -0.05569 0.00609 0.00603 -0.02189 -0.01395 141 2PZ 0.07557 -0.05432 0.01797 0.04590 -0.08727 142 3S 0.35428 -0.35497 -0.20544 1.13155 0.45564 143 3PX 0.07871 -0.15636 0.12810 -0.19995 0.05373 144 3PY -0.00792 0.20451 -0.06663 -0.03537 0.26363 145 3PZ -0.02757 0.09962 -0.20193 -0.04228 -0.02982 146 4XX -0.73901 0.40166 0.31992 -1.06054 -0.53410 147 4YY -0.75743 0.37122 0.27050 -1.08553 -0.58644 148 4ZZ -0.66491 0.34393 0.26033 -0.94520 -0.65216 149 4XY 0.03289 -0.05191 0.02880 0.05812 0.01296 150 4XZ 0.00118 0.01906 -0.02276 0.00516 -0.00503 151 4YZ 0.02147 -0.03177 -0.01095 0.03347 0.03560 152 18 H 1S 0.02018 0.01069 0.05887 0.05655 0.00000 153 2S 0.08304 -0.03993 -0.53090 -0.14926 0.00000 154 19 H 1S 0.08548 -0.01535 -0.08030 0.09939 -0.05366 155 2S -0.17885 0.25286 -0.01535 -0.23742 0.12454 156 20 H 1S 0.08548 -0.01535 -0.08030 0.09939 0.05366 157 2S -0.17885 0.25286 -0.01535 -0.23742 -0.12454 158 21 H 1S 0.00282 -0.00850 0.09796 0.01492 0.00000 159 2S 0.05657 -0.11194 -0.43829 -0.26353 0.00000 160 22 O 1S -0.03055 0.02744 0.08781 0.05957 0.09842 161 2S -0.07699 0.07123 -0.03055 0.03470 0.08409 162 2PX 0.01363 -0.00788 -0.01260 0.02926 0.01998 163 2PY -0.04506 0.03057 0.04019 -0.03316 -0.03982 164 2PZ -0.01095 0.00968 0.06799 0.05888 0.05580 165 3S 0.52172 -0.50592 -0.93002 -0.87171 -1.11787 166 3PX 0.07500 -0.05806 -0.05941 0.04055 -0.01725 167 3PY -0.01434 0.04602 0.04698 0.07118 0.00106 168 3PZ 0.16974 -0.13616 0.07203 -0.02212 -0.12730 169 4XX -0.06867 0.06919 0.22736 0.23728 0.36690 170 4YY -0.04538 0.04990 0.32291 0.29607 0.36391 171 4ZZ -0.09474 0.09509 0.51958 0.26041 0.33388 172 4XY -0.08219 0.05302 -0.02570 -0.12285 -0.04388 173 4XZ 0.04641 -0.03490 -0.07179 0.03699 0.02134 174 4YZ -0.04607 0.04983 0.18213 0.03608 -0.02545 175 23 O 1S -0.03055 0.02744 0.08781 0.05957 -0.09842 176 2S -0.07699 0.07123 -0.03055 0.03470 -0.08409 177 2PX 0.01363 -0.00788 -0.01260 0.02926 -0.01998 178 2PY -0.04506 0.03057 0.04019 -0.03316 0.03982 179 2PZ 0.01095 -0.00968 -0.06799 -0.05888 0.05580 180 3S 0.52172 -0.50592 -0.93002 -0.87171 1.11787 181 3PX 0.07500 -0.05806 -0.05941 0.04055 0.01725 182 3PY -0.01434 0.04602 0.04698 0.07118 -0.00106 183 3PZ -0.16974 0.13616 -0.07203 0.02212 -0.12730 184 4XX -0.06867 0.06919 0.22736 0.23728 -0.36690 185 4YY -0.04538 0.04990 0.32291 0.29607 -0.36391 186 4ZZ -0.09474 0.09509 0.51958 0.26041 -0.33388 187 4XY -0.08219 0.05302 -0.02570 -0.12285 0.04388 188 4XZ -0.04641 0.03490 0.07179 -0.03699 0.02134 189 4YZ 0.04607 -0.04983 -0.18213 -0.03608 -0.02545 186 187 188 189 V V V V Eigenvalues -- 4.44863 4.50900 4.60327 4.87098 1 1 C 1S -0.32494 0.08604 0.02301 -0.39277 2 2S 1.72556 -0.30492 -0.55057 0.87365 3 2PX 0.01358 -0.08250 -0.04365 0.00577 4 2PY -0.00028 0.02470 0.00171 -0.04532 5 2PZ -0.10204 0.06426 0.03232 -0.21924 6 3S 2.16777 -0.90215 -0.12154 5.51970 7 3PX 0.10247 0.27109 -0.03781 -0.03705 8 3PY 0.01951 -0.15429 0.31109 0.05248 9 3PZ 0.23907 -0.30454 -0.00222 2.02353 10 4XX -1.34424 0.40307 0.32825 -1.30167 11 4YY -1.23478 0.21701 0.24292 -1.19472 12 4ZZ -1.24399 0.31246 0.19382 -1.21156 13 4XY 0.10947 0.03195 -0.03955 0.05686 14 4XZ 0.01719 -0.10897 -0.02981 0.00120 15 4YZ 0.03541 0.04848 0.05221 0.04597 16 2 H 1S 0.06098 -0.02978 -0.02734 0.05776 17 2S -0.29863 0.01811 0.01172 0.08158 18 3 C 1S 0.01480 -0.22775 -0.18751 0.02366 19 2S -0.07470 1.10186 0.87598 -0.19539 20 2PX 0.11330 -0.12292 -0.10412 0.02170 21 2PY -0.03169 0.02200 0.00767 -0.03081 22 2PZ -0.08350 -0.08458 -0.07765 -0.04055 23 3S -0.55737 2.39794 1.65077 -2.53722 24 3PX -0.18045 0.68154 0.22433 -1.21934 25 3PY 0.04402 -0.12166 -0.00211 0.46816 26 3PZ 0.08339 0.40547 0.52390 -0.14031 27 4XX 0.16977 -0.87014 -0.71317 0.20352 28 4YY 0.06732 -0.82495 -0.66253 0.08848 29 4ZZ 0.09235 -1.03239 -0.86141 0.19244 30 4XY -0.03534 0.02943 0.03319 -0.02864 31 4XZ -0.13440 0.09299 0.08396 -0.13414 32 4YZ 0.02654 -0.03946 0.02522 0.04576 33 4 H 1S 0.02602 0.05784 0.05290 -0.00953 34 2S 0.00584 -0.03006 -0.10346 -0.20096 35 5 C 1S 0.01480 0.22775 0.18751 -0.02366 36 2S -0.07470 -1.10186 -0.87598 0.19539 37 2PX 0.11330 0.12292 0.10412 -0.02170 38 2PY -0.03169 -0.02200 -0.00767 0.03081 39 2PZ 0.08350 -0.08458 -0.07765 -0.04055 40 3S -0.55737 -2.39794 -1.65077 2.53722 41 3PX -0.18045 -0.68154 -0.22433 1.21934 42 3PY 0.04402 0.12166 0.00211 -0.46816 43 3PZ -0.08339 0.40547 0.52390 -0.14031 44 4XX 0.16977 0.87014 0.71317 -0.20352 45 4YY 0.06732 0.82495 0.66253 -0.08848 46 4ZZ 0.09235 1.03239 0.86141 -0.19244 47 4XY -0.03534 -0.02943 -0.03319 0.02864 48 4XZ 0.13440 0.09299 0.08396 -0.13414 49 4YZ -0.02654 -0.03946 0.02522 0.04576 50 6 H 1S 0.02602 -0.05784 -0.05290 0.00953 51 2S 0.00584 0.03006 0.10346 0.20096 52 7 C 1S -0.32494 -0.08604 -0.02301 0.39277 53 2S 1.72556 0.30492 0.55057 -0.87365 54 2PX 0.01358 0.08250 0.04365 -0.00577 55 2PY -0.00028 -0.02470 -0.00171 0.04532 56 2PZ 0.10204 0.06426 0.03232 -0.21924 57 3S 2.16777 0.90215 0.12154 -5.51970 58 3PX 0.10247 -0.27109 0.03781 0.03705 59 3PY 0.01951 0.15429 -0.31109 -0.05248 60 3PZ -0.23907 -0.30454 -0.00222 2.02353 61 4XX -1.34424 -0.40307 -0.32825 1.30167 62 4YY -1.23478 -0.21701 -0.24292 1.19472 63 4ZZ -1.24399 -0.31246 -0.19382 1.21156 64 4XY 0.10947 -0.03195 0.03955 -0.05686 65 4XZ -0.01719 -0.10897 -0.02981 0.00120 66 4YZ -0.03541 0.04848 0.05221 0.04597 67 8 H 1S 0.06098 0.02978 0.02734 -0.05776 68 2S -0.29863 -0.01811 -0.01172 -0.08158 69 9 C 1S 0.15488 -0.29138 0.11662 -0.17100 70 2S -0.79107 1.32776 -0.58139 0.43139 71 2PX -0.05703 0.03211 -0.00606 0.00107 72 2PY 0.05394 -0.05423 0.04243 0.02026 73 2PZ 0.02485 0.05013 -0.01611 -0.00945 74 3S -1.21255 2.29862 -1.01398 3.92827 75 3PX 0.15413 0.00260 -0.05632 -0.74955 76 3PY -0.17615 0.15601 -0.15131 0.65374 77 3PZ -0.10620 -0.32361 0.04780 -0.64194 78 4XX 0.65532 -1.01242 0.42353 -0.54985 79 4YY 0.63456 -1.02464 0.43305 -0.51972 80 4ZZ 0.53342 -1.17937 0.50581 -0.59555 81 4XY -0.08050 -0.02237 -0.03038 0.06908 82 4XZ -0.07656 0.02104 0.00168 0.09882 83 4YZ 0.08113 -0.00041 0.03830 -0.09695 84 10 H 1S -0.01554 -0.01869 0.01554 -0.11008 85 2S 0.16935 -0.32369 0.21108 -0.09262 86 11 H 1S -0.00550 0.02200 -0.00316 -0.13586 87 2S 0.14800 -0.27660 0.04655 -0.15715 88 12 C 1S 0.15488 0.29138 -0.11662 0.17100 89 2S -0.79107 -1.32776 0.58139 -0.43139 90 2PX -0.05703 -0.03211 0.00606 -0.00107 91 2PY 0.05394 0.05423 -0.04243 -0.02026 92 2PZ -0.02485 0.05013 -0.01611 -0.00945 93 3S -1.21255 -2.29862 1.01398 -3.92827 94 3PX 0.15413 -0.00260 0.05632 0.74955 95 3PY -0.17615 -0.15601 0.15131 -0.65374 96 3PZ 0.10620 -0.32361 0.04780 -0.64194 97 4XX 0.65532 1.01242 -0.42353 0.54985 98 4YY 0.63456 1.02464 -0.43305 0.51972 99 4ZZ 0.53342 1.17937 -0.50581 0.59555 100 4XY -0.08050 0.02237 0.03038 -0.06908 101 4XZ 0.07656 0.02104 0.00168 0.09882 102 4YZ -0.08113 -0.00041 0.03830 -0.09695 103 13 H 1S -0.01554 0.01869 -0.01554 0.11008 104 2S 0.16935 0.32369 -0.21108 0.09262 105 14 H 1S -0.00550 -0.02200 0.00316 0.13586 106 2S 0.14800 0.27660 -0.04655 0.15715 107 15 C 1S -0.04512 0.00000 0.00000 0.00000 108 2S 0.21427 0.00000 0.00000 0.00000 109 2PX -0.00665 0.00000 0.00000 0.00000 110 2PY 0.05544 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00106 0.02510 0.05384 112 3S -0.03267 0.00000 0.00000 0.00000 113 3PX -0.10194 0.00000 0.00000 0.00000 114 3PY 0.02971 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.06129 0.10463 0.04676 116 4XX -0.17162 0.00000 0.00000 0.00000 117 4YY -0.18197 0.00000 0.00000 0.00000 118 4ZZ -0.15435 0.00000 0.00000 0.00000 119 4XY -0.00265 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.01137 0.00288 -0.00288 121 4YZ 0.00000 0.00811 0.02064 0.02151 122 16 C 1S 0.03354 0.04657 -0.31064 -0.18582 123 2S 0.05330 -0.23164 1.25873 0.07125 124 2PX -0.00966 0.02966 0.10664 0.04507 125 2PY -0.01411 -0.00471 0.00589 0.07541 126 2PZ -0.01683 -0.02111 0.14752 0.04653 127 3S -0.59239 -0.11339 3.68986 4.80697 128 3PX 0.24080 -0.51660 -0.73578 -1.72994 129 3PY -0.01165 0.53458 0.13454 0.43907 130 3PZ -0.09405 -0.21275 -0.93534 -1.07468 131 4XX 0.07154 0.17558 -1.09346 -0.47057 132 4YY 0.03733 0.17789 -1.10342 -0.39268 133 4ZZ 0.07332 0.23341 -1.31694 -0.58803 134 4XY -0.01269 -0.05353 0.02104 -0.01956 135 4XZ 0.01693 -0.02536 0.05677 0.02250 136 4YZ 0.02967 0.01088 0.00413 0.00300 137 17 C 1S 0.03354 -0.04657 0.31064 0.18582 138 2S 0.05330 0.23164 -1.25873 -0.07125 139 2PX -0.00966 -0.02966 -0.10664 -0.04507 140 2PY -0.01411 0.00471 -0.00589 -0.07541 141 2PZ 0.01683 -0.02111 0.14752 0.04653 142 3S -0.59239 0.11339 -3.68986 -4.80697 143 3PX 0.24080 0.51660 0.73578 1.72994 144 3PY -0.01165 -0.53458 -0.13454 -0.43907 145 3PZ 0.09405 -0.21275 -0.93534 -1.07468 146 4XX 0.07154 -0.17558 1.09346 0.47057 147 4YY 0.03733 -0.17789 1.10342 0.39268 148 4ZZ 0.07332 -0.23341 1.31694 0.58803 149 4XY -0.01269 0.05353 -0.02104 0.01956 150 4XZ -0.01693 -0.02536 0.05677 0.02250 151 4YZ -0.02967 0.01088 0.00413 0.00300 152 18 H 1S 0.04393 0.00000 0.00000 0.00000 153 2S -0.00086 0.00000 0.00000 0.00000 154 19 H 1S 0.02200 0.08371 0.05170 -0.00398 155 2S -0.00232 0.33544 -0.08723 0.23168 156 20 H 1S 0.02200 -0.08371 -0.05170 0.00398 157 2S -0.00232 -0.33544 0.08723 -0.23168 158 21 H 1S 0.01823 0.00000 0.00000 0.00000 159 2S -0.07037 0.00000 0.00000 0.00000 160 22 O 1S -0.05016 0.00622 -0.07060 -0.14315 161 2S -0.11592 -0.04393 -0.10894 -0.38791 162 2PX -0.01893 -0.00464 -0.03700 -0.02494 163 2PY 0.01283 -0.02068 0.03437 0.04986 164 2PZ -0.01935 0.01534 -0.04152 -0.05879 165 3S 0.80779 0.22383 1.35900 2.85365 166 3PX 0.09111 0.11106 0.05971 0.29700 167 3PY -0.10592 -0.10656 -0.14825 -0.66257 168 3PZ 0.15826 0.03376 0.16453 0.41693 169 4XX -0.18365 0.04032 -0.27993 -0.50523 170 4YY -0.14938 0.06144 -0.26261 -0.37548 171 4ZZ -0.12369 0.02465 -0.25062 -0.46339 172 4XY -0.01552 -0.02930 0.11929 -0.01065 173 4XZ -0.00831 0.02745 -0.03853 0.01416 174 4YZ 0.01556 -0.02515 0.05485 -0.03118 175 23 O 1S -0.05016 -0.00622 0.07060 0.14315 176 2S -0.11592 0.04393 0.10894 0.38791 177 2PX -0.01893 0.00464 0.03700 0.02494 178 2PY 0.01283 0.02068 -0.03437 -0.04986 179 2PZ 0.01935 0.01534 -0.04152 -0.05879 180 3S 0.80779 -0.22383 -1.35900 -2.85365 181 3PX 0.09111 -0.11106 -0.05971 -0.29700 182 3PY -0.10592 0.10656 0.14825 0.66257 183 3PZ -0.15826 0.03376 0.16453 0.41693 184 4XX -0.18365 -0.04032 0.27993 0.50523 185 4YY -0.14938 -0.06144 0.26261 0.37548 186 4ZZ -0.12369 -0.02465 0.25062 0.46339 187 4XY -0.01552 0.02930 -0.11929 0.01065 188 4XZ 0.00831 0.02745 -0.03853 0.01416 189 4YZ -0.01556 -0.02515 0.05485 -0.03118 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.06108 0.32600 3 2PX 0.00409 -0.00570 0.39185 4 2PY -0.00137 -0.00135 -0.03323 0.34895 5 2PZ 0.00186 0.00372 -0.01965 -0.01259 0.41139 6 3S -0.19678 0.28869 -0.00461 0.04143 -0.00160 7 3PX -0.00797 0.01693 0.16555 0.04362 0.00316 8 3PY -0.00513 0.00814 0.03981 0.20156 0.02642 9 3PZ -0.00719 -0.00824 -0.01204 0.02145 0.13271 10 4XX -0.01376 -0.00746 -0.00779 -0.00382 0.00996 11 4YY -0.01165 -0.01268 0.00825 0.00008 0.00550 12 4ZZ -0.01845 0.00165 0.00237 0.00442 -0.02175 13 4XY 0.00268 -0.00572 -0.00628 -0.00067 -0.00586 14 4XZ 0.00106 -0.00231 0.01163 -0.00357 -0.00096 15 4YZ 0.00144 -0.00305 -0.00298 0.00713 0.00232 16 2 H 1S -0.05974 0.11313 0.01521 0.03568 -0.26354 17 2S -0.01318 0.02654 -0.00122 0.02583 -0.24292 18 3 C 1S 0.01820 -0.03387 0.06920 -0.01248 -0.03914 19 2S -0.03656 0.06338 -0.14401 0.02889 0.07809 20 2PX -0.07344 0.14774 -0.18244 0.12423 0.15363 21 2PY 0.01017 -0.01982 0.15744 0.18248 0.00826 22 2PZ 0.03660 -0.07636 0.15689 -0.00837 -0.05066 23 3S 0.00947 0.01598 -0.06288 0.01394 0.09103 24 3PX -0.00572 0.03328 -0.01035 0.06023 0.05155 25 3PY -0.00716 0.00750 0.07217 0.12104 0.02349 26 3PZ 0.00664 -0.01372 0.08828 0.00595 0.00956 27 4XX -0.00362 0.00683 0.00331 0.00425 0.00905 28 4YY 0.00197 -0.00391 0.00489 -0.00460 -0.00268 29 4ZZ 0.00121 -0.00333 0.00352 -0.00045 -0.01327 30 4XY 0.00125 -0.00243 0.00244 0.00985 -0.00317 31 4XZ 0.00482 -0.00896 0.00890 -0.00406 0.00230 32 4YZ -0.00128 0.00250 -0.00434 -0.00552 -0.00056 33 4 H 1S 0.01303 -0.02811 0.04387 -0.00993 -0.00382 34 2S 0.01856 -0.03297 0.09600 -0.02491 0.00036 35 5 C 1S -0.00341 0.00799 -0.00945 0.00013 0.01143 36 2S 0.00805 -0.01931 0.03038 0.00050 -0.02691 37 2PX 0.00307 -0.00919 0.01473 -0.00883 -0.00518 38 2PY -0.00518 0.01249 -0.01521 -0.02108 0.00684 39 2PZ -0.01241 0.03302 -0.03576 -0.00143 0.03368 40 3S -0.00219 -0.01801 -0.04252 -0.00516 -0.08499 41 3PX -0.00764 0.00396 -0.04323 -0.01655 0.00308 42 3PY 0.00079 0.00485 0.00316 -0.02906 -0.00005 43 3PZ -0.00504 0.01555 0.01168 0.01319 0.04883 44 4XX -0.00001 -0.00008 -0.00258 -0.00204 -0.00059 45 4YY -0.00014 0.00036 0.00088 0.00090 0.00028 46 4ZZ -0.00100 0.00208 -0.00262 0.00238 0.00429 47 4XY 0.00027 -0.00062 0.00005 -0.00203 -0.00086 48 4XZ 0.00211 -0.00444 0.00605 -0.00466 -0.00633 49 4YZ -0.00018 0.00030 -0.00719 -0.00905 -0.00091 50 6 H 1S -0.00745 0.01733 -0.03355 -0.00072 0.01537 51 2S -0.01207 0.02472 -0.06995 -0.00396 0.03065 52 7 C 1S -0.00459 0.00658 0.00313 0.00371 0.01012 53 2S 0.00658 -0.01954 -0.01041 -0.00845 -0.02795 54 2PX 0.00313 -0.01041 -0.05690 -0.03147 -0.01683 55 2PY 0.00371 -0.00845 -0.03147 -0.10394 -0.02503 56 2PZ -0.01012 0.02795 0.01683 0.02503 0.03608 57 3S 0.02760 -0.02935 0.02656 -0.01388 -0.03316 58 3PX 0.00253 -0.00977 -0.04661 -0.02867 -0.01664 59 3PY 0.00343 -0.00831 -0.04064 -0.09452 -0.02860 60 3PZ -0.01020 0.00626 -0.02201 0.00785 -0.01048 61 4XX -0.00044 -0.00001 -0.00002 0.00073 -0.00036 62 4YY -0.00044 -0.00028 -0.00130 -0.00117 -0.00089 63 4ZZ -0.00079 0.00055 0.00177 0.00141 0.00117 64 4XY -0.00002 -0.00047 0.00096 0.00135 -0.00009 65 4XZ 0.00037 -0.00055 0.00217 -0.00099 -0.00066 66 4YZ 0.00018 -0.00039 -0.00109 -0.00017 -0.00082 67 8 H 1S -0.00248 0.00754 0.00837 0.00732 0.00905 68 2S -0.00361 0.01354 0.02719 0.02064 0.02463 69 9 C 1S -0.00188 0.00452 0.00507 -0.00258 0.00947 70 2S 0.00482 -0.00915 -0.01179 0.01152 -0.01815 71 2PX -0.00332 0.00980 0.01170 -0.00895 0.00623 72 2PY 0.00233 -0.01074 -0.01074 0.01516 -0.00543 73 2PZ -0.01008 0.02605 0.01527 -0.02638 0.03533 74 3S -0.00250 -0.01275 -0.03943 -0.02496 -0.07999 75 3PX 0.00008 0.00678 0.01469 -0.00008 0.00806 76 3PY -0.00056 -0.00525 -0.01384 0.01174 -0.00077 77 3PZ -0.00694 0.02183 0.01823 -0.01114 0.05357 78 4XX -0.00026 0.00065 0.00116 0.00200 0.00081 79 4YY 0.00016 -0.00042 -0.00196 -0.00365 -0.00128 80 4ZZ -0.00049 0.00081 0.00247 0.00065 0.00189 81 4XY -0.00026 0.00086 0.00124 -0.00015 0.00083 82 4XZ -0.00106 0.00215 0.00362 -0.00485 0.00279 83 4YZ 0.00116 -0.00266 -0.00442 0.00330 -0.00360 84 10 H 1S -0.00412 0.01082 0.01587 -0.00465 0.01090 85 2S -0.00541 0.01200 0.02861 -0.00030 0.02098 86 11 H 1S -0.00199 0.00839 0.00381 -0.02437 0.00437 87 2S -0.00264 0.00790 0.00476 -0.03233 0.01229 88 12 C 1S 0.01244 -0.02357 -0.04416 0.03607 -0.02997 89 2S -0.02396 0.03949 0.09016 -0.07420 0.05501 90 2PX 0.04592 -0.09405 -0.13092 0.13906 -0.08290 91 2PY -0.04790 0.10349 0.15609 -0.10582 0.09324 92 2PZ 0.02375 -0.04948 -0.07090 0.08844 -0.03186 93 3S 0.00574 0.02216 0.11981 -0.05715 0.11778 94 3PX 0.00844 -0.03021 -0.05937 0.07259 -0.04276 95 3PY -0.00940 0.03227 0.07740 -0.05670 0.04712 96 3PZ 0.00508 -0.00884 -0.03349 0.04982 0.00331 97 4XX -0.00153 0.00225 -0.00848 -0.00636 0.00273 98 4YY -0.00124 0.00156 0.00508 0.00791 0.00281 99 4ZZ 0.00066 -0.00218 -0.00164 0.00160 -0.00988 100 4XY 0.00455 -0.00898 -0.00419 0.00380 -0.00623 101 4XZ -0.00296 0.00534 0.00393 -0.00633 -0.00254 102 4YZ 0.00307 -0.00570 -0.00650 0.00321 0.00243 103 13 H 1S 0.00836 -0.01923 -0.03479 0.00782 -0.00216 104 2S 0.01324 -0.02578 -0.08285 -0.00586 -0.01065 105 14 H 1S 0.00784 -0.02317 -0.01466 0.02370 -0.00466 106 2S 0.01198 -0.02844 -0.01757 0.06285 -0.00792 107 15 C 1S 0.00027 0.00024 -0.00114 -0.00299 -0.00030 108 2S -0.00037 -0.00033 0.00188 0.00789 0.00138 109 2PX 0.00019 -0.00112 0.00114 0.00274 0.00073 110 2PY 0.00136 -0.00248 -0.00334 -0.01145 -0.00154 111 2PZ 0.00231 -0.00451 -0.00771 -0.02135 -0.00326 112 3S -0.00011 -0.00143 0.00543 0.01461 0.00083 113 3PX -0.00031 0.00114 0.00565 0.01038 0.00087 114 3PY 0.00091 -0.00222 -0.00394 -0.00299 -0.00133 115 3PZ 0.00177 -0.00298 -0.01166 -0.02405 -0.00635 116 4XX -0.00012 0.00031 0.00010 0.00052 0.00016 117 4YY 0.00038 -0.00037 -0.00110 -0.00278 -0.00051 118 4ZZ -0.00008 0.00011 0.00039 0.00156 0.00022 119 4XY 0.00032 -0.00043 -0.00077 -0.00163 -0.00015 120 4XZ 0.00046 -0.00087 -0.00119 -0.00279 -0.00053 121 4YZ 0.00018 -0.00052 -0.00084 -0.00176 -0.00062 122 16 C 1S -0.00087 0.00340 0.00223 0.00345 0.00462 123 2S 0.00284 -0.00361 -0.00600 -0.00871 -0.00685 124 2PX -0.00598 0.01530 0.00835 0.01207 0.00694 125 2PY -0.00614 0.01796 0.00500 0.00240 0.00664 126 2PZ -0.00131 0.00281 0.00875 0.01762 0.01472 127 3S -0.00273 -0.01790 0.00820 -0.00113 -0.04084 128 3PX -0.00230 0.01589 -0.00722 0.00856 0.00736 129 3PY -0.00469 0.01285 0.02081 0.00854 0.00807 130 3PZ 0.00257 0.00144 -0.01393 -0.01041 0.01209 131 4XX -0.00016 0.00093 0.00005 -0.00007 0.00083 132 4YY -0.00010 0.00008 -0.00020 -0.00067 0.00035 133 4ZZ 0.00014 -0.00011 0.00049 0.00040 -0.00009 134 4XY 0.00012 -0.00031 -0.00171 -0.00234 -0.00092 135 4XZ -0.00042 0.00030 0.00311 0.00522 0.00158 136 4YZ -0.00029 0.00009 0.00308 0.00546 0.00217 137 17 C 1S -0.00178 0.00203 -0.00361 -0.01015 -0.00432 138 2S 0.00088 -0.01176 0.00713 0.01513 0.00318 139 2PX 0.00708 -0.00896 -0.05580 -0.08499 -0.02216 140 2PY 0.00337 -0.00217 -0.05345 -0.09619 -0.03274 141 2PZ -0.00036 0.00341 -0.01151 -0.02837 -0.01781 142 3S 0.01627 -0.00058 -0.00096 0.03823 0.03810 143 3PX -0.00155 -0.00702 -0.01994 -0.05985 -0.01612 144 3PY -0.00364 0.00783 -0.04996 -0.05825 -0.02308 145 3PZ 0.00003 0.00570 -0.02708 -0.03775 0.00623 146 4XX -0.00002 -0.00077 -0.00252 -0.00198 -0.00006 147 4YY -0.00145 0.00260 0.00488 0.00450 0.00217 148 4ZZ -0.00025 -0.00060 -0.00099 -0.00146 -0.00225 149 4XY -0.00108 0.00262 0.00294 0.00601 0.00200 150 4XZ -0.00072 0.00176 0.00120 0.00142 -0.00062 151 4YZ -0.00060 0.00158 0.00154 0.00189 -0.00082 152 18 H 1S 0.00153 -0.00249 -0.00486 -0.01279 -0.00197 153 2S 0.00193 -0.00161 -0.00985 -0.02779 -0.00339 154 19 H 1S -0.00232 0.00538 0.01188 0.01953 0.00855 155 2S -0.00405 0.00722 0.03080 0.03566 0.01617 156 20 H 1S 0.00589 -0.01361 -0.02040 -0.02038 -0.00124 157 2S 0.00655 -0.01226 -0.04127 -0.04793 -0.01064 158 21 H 1S -0.00090 0.00132 0.00239 0.00531 0.00104 159 2S -0.00194 0.00386 0.00850 0.01245 0.00333 160 22 O 1S -0.00086 0.00338 0.00238 0.01008 0.00120 161 2S 0.00268 -0.00669 -0.00742 -0.02196 -0.00204 162 2PX -0.00866 0.01317 0.02921 0.06208 0.01558 163 2PY -0.00889 0.01757 0.02472 0.06628 0.01290 164 2PZ -0.00037 -0.00094 -0.00146 -0.00086 -0.00425 165 3S 0.00062 -0.01747 -0.00524 -0.05594 -0.00874 166 3PX -0.00749 0.00983 0.02888 0.05297 0.01507 167 3PY -0.00484 0.01409 0.01698 0.05225 0.01129 168 3PZ 0.00011 -0.00346 -0.00072 -0.00652 -0.00475 169 4XX 0.00030 0.00092 -0.00115 -0.00040 0.00037 170 4YY -0.00003 0.00044 0.00169 0.00443 0.00134 171 4ZZ 0.00025 0.00059 -0.00094 -0.00046 -0.00067 172 4XY -0.00027 0.00084 0.00077 0.00236 0.00032 173 4XZ -0.00036 0.00061 0.00079 0.00133 -0.00013 174 4YZ -0.00038 0.00095 0.00067 0.00295 0.00044 175 23 O 1S 0.00002 -0.00146 -0.00101 -0.00291 -0.00133 176 2S -0.00038 0.00284 0.00527 0.00861 0.00304 177 2PX 0.00102 -0.00619 0.00418 0.00801 0.00389 178 2PY 0.00122 -0.00717 -0.00201 -0.00222 -0.00519 179 2PZ 0.00050 -0.00170 -0.00397 -0.00768 -0.00657 180 3S 0.00101 0.00705 -0.00559 0.01492 0.00946 181 3PX 0.00184 -0.00706 -0.00072 0.00302 0.00182 182 3PY 0.00035 -0.00720 0.00313 0.00159 -0.00442 183 3PZ 0.00003 -0.00141 -0.00125 -0.00584 -0.00675 184 4XX -0.00033 0.00024 0.00124 0.00126 0.00029 185 4YY 0.00036 -0.00081 -0.00032 -0.00128 -0.00060 186 4ZZ -0.00018 -0.00013 0.00104 0.00076 -0.00003 187 4XY 0.00003 -0.00020 -0.00021 -0.00061 -0.00015 188 4XZ -0.00003 0.00005 0.00044 0.00071 0.00019 189 4YZ 0.00006 0.00026 -0.00031 -0.00034 -0.00010 6 7 8 9 10 6 3S 0.29354 7 3PX 0.02128 0.08688 8 3PY 0.03135 0.05105 0.13458 9 3PZ 0.00442 0.00139 0.02086 0.05435 10 4XX -0.00795 -0.00383 -0.00300 0.00273 0.00134 11 4YY -0.01007 0.00293 0.00215 0.00209 0.00022 12 4ZZ 0.00408 0.00124 0.00070 -0.00642 -0.00083 13 4XY -0.00466 -0.00273 -0.00247 -0.00207 0.00007 14 4XZ -0.00247 0.00367 -0.00016 -0.00083 -0.00006 15 4YZ -0.00191 0.00000 0.00336 0.00167 0.00014 16 2 H 1S 0.11156 0.01080 0.00248 -0.08502 -0.01016 17 2S 0.03260 -0.00333 -0.00816 -0.07297 -0.00812 18 3 C 1S -0.01204 0.01450 0.00123 -0.01123 -0.00434 19 2S 0.03990 -0.03845 -0.00105 0.02913 0.00759 20 2PX 0.16228 -0.04941 0.05751 0.06277 -0.00395 21 2PY -0.00231 0.08770 0.13404 0.01794 -0.00511 22 2PZ -0.05279 0.07191 0.00031 -0.00610 -0.00900 23 3S -0.02058 -0.00407 0.00533 0.01666 0.00806 24 3PX 0.03123 0.00713 0.03953 0.01564 -0.00238 25 3PY 0.01950 0.04372 0.08766 0.01808 -0.00416 26 3PZ -0.00712 0.04173 0.01720 0.00191 -0.00397 27 4XX 0.00650 0.00262 0.00442 0.00289 0.00016 28 4YY -0.00338 0.00047 -0.00206 -0.00127 -0.00013 29 4ZZ -0.00245 0.00120 -0.00142 -0.00390 -0.00047 30 4XY 0.00010 0.00237 0.00561 0.00002 -0.00046 31 4XZ -0.01073 0.00332 -0.00132 0.00060 0.00038 32 4YZ 0.00289 -0.00337 -0.00489 0.00013 -0.00017 33 4 H 1S -0.05137 0.01816 0.00537 -0.00706 0.00659 34 2S -0.05570 0.03605 0.00627 -0.00967 0.00408 35 5 C 1S 0.00706 -0.00614 0.00155 0.00344 0.00103 36 2S -0.01922 0.01691 -0.00071 -0.00954 -0.00218 37 2PX -0.04787 0.01867 -0.01350 -0.00176 -0.00131 38 2PY 0.03007 -0.02828 -0.03301 0.01632 -0.00229 39 2PZ 0.02491 -0.02794 0.01268 -0.00508 0.00349 40 3S -0.00699 -0.02045 -0.02003 -0.02323 -0.00234 41 3PX -0.00647 -0.02030 -0.02113 0.00345 0.00003 42 3PY 0.00547 -0.01332 -0.02960 0.00540 -0.00170 43 3PZ 0.01195 0.00760 0.02142 0.00733 0.00134 44 4XX 0.00061 -0.00243 -0.00192 0.00061 0.00009 45 4YY 0.00071 0.00014 0.00118 -0.00002 0.00002 46 4ZZ 0.00177 0.00025 0.00133 0.00120 0.00017 47 4XY -0.00094 0.00025 -0.00233 -0.00008 0.00001 48 4XZ -0.00699 0.00245 -0.00236 -0.00322 0.00012 49 4YZ 0.00034 -0.00475 -0.00702 -0.00063 0.00023 50 6 H 1S 0.03976 -0.02891 -0.00069 0.00619 0.00052 51 2S 0.04600 -0.04555 -0.00681 0.01435 0.00154 52 7 C 1S 0.02760 0.00253 0.00343 0.01020 -0.00044 53 2S -0.02935 -0.00977 -0.00831 -0.00626 -0.00001 54 2PX 0.02656 -0.04661 -0.04064 0.02201 -0.00002 55 2PY -0.01388 -0.02867 -0.09452 -0.00785 0.00073 56 2PZ 0.03316 0.01664 0.02860 -0.01048 0.00036 57 3S -0.04354 0.00803 -0.01187 -0.00696 0.00039 58 3PX 0.00803 -0.03040 -0.03537 0.00961 -0.00006 59 3PY -0.01187 -0.03537 -0.08214 -0.00690 0.00100 60 3PZ 0.00696 -0.00961 0.00690 -0.01224 0.00042 61 4XX 0.00039 -0.00006 0.00100 -0.00042 0.00007 62 4YY 0.00016 -0.00069 -0.00162 0.00008 0.00011 63 4ZZ 0.00058 0.00130 0.00113 -0.00026 -0.00018 64 4XY -0.00045 0.00148 0.00136 -0.00046 0.00011 65 4XZ -0.00199 0.00190 -0.00057 -0.00084 -0.00007 66 4YZ -0.00050 -0.00089 0.00039 -0.00061 0.00000 67 8 H 1S 0.00683 0.00707 0.00885 -0.00887 -0.00035 68 2S 0.01579 0.01989 0.02051 -0.00300 -0.00131 69 9 C 1S 0.00063 0.00497 -0.00005 0.00297 0.00046 70 2S -0.00690 -0.00965 0.00391 -0.00873 -0.00115 71 2PX 0.01129 0.01018 -0.00689 -0.01256 0.00022 72 2PY 0.01494 -0.02705 0.01466 0.02170 -0.00134 73 2PZ 0.02630 0.01784 -0.01499 0.01261 0.00239 74 3S -0.00944 -0.03636 -0.02905 -0.02681 -0.00201 75 3PX 0.00764 0.01047 -0.00018 -0.00304 -0.00032 76 3PY 0.01044 -0.01673 0.00963 0.01197 -0.00031 77 3PZ 0.01954 0.01327 -0.00004 0.01613 0.00155 78 4XX 0.00034 0.00125 0.00215 -0.00033 0.00001 79 4YY -0.00068 -0.00058 -0.00402 0.00000 0.00014 80 4ZZ 0.00049 0.00042 0.00173 0.00037 -0.00005 81 4XY 0.00067 0.00127 -0.00003 -0.00076 0.00004 82 4XZ 0.00239 0.00114 -0.00205 0.00053 -0.00025 83 4YZ -0.00074 -0.00246 0.00167 0.00002 -0.00019 84 10 H 1S 0.01434 0.00934 0.00148 -0.00439 -0.00049 85 2S 0.01287 0.01853 0.01139 -0.00184 -0.00056 86 11 H 1S -0.00714 0.01260 -0.02215 -0.00996 0.00150 87 2S -0.00384 0.01210 -0.02883 -0.00251 0.00252 88 12 C 1S 0.00108 -0.00524 0.00169 -0.00483 -0.00143 89 2S 0.01380 0.01805 -0.01259 0.01502 0.00169 90 2PX -0.09340 -0.04187 0.03897 -0.01734 0.00993 91 2PY 0.06880 0.05917 -0.04389 0.00852 0.00375 92 2PZ -0.03175 -0.02975 0.03958 -0.01131 -0.00316 93 3S -0.00960 0.03146 0.01345 0.02719 0.00263 94 3PX -0.02438 -0.01695 0.02246 -0.00470 0.00367 95 3PY 0.01393 0.02816 -0.02374 0.00357 0.00258 96 3PZ -0.00118 -0.00868 0.02541 -0.00175 -0.00115 97 4XX -0.00028 -0.00431 -0.00567 0.00006 0.00080 98 4YY 0.00363 0.00403 0.00668 0.00209 -0.00050 99 4ZZ -0.00155 -0.00121 -0.00045 -0.00350 -0.00035 100 4XY -0.00794 -0.00202 0.00103 -0.00120 0.00018 101 4XZ 0.00518 0.00106 -0.00285 -0.00178 -0.00051 102 4YZ -0.00384 -0.00329 0.00178 0.00226 0.00003 103 13 H 1S -0.03973 -0.01726 -0.00861 0.00045 0.00875 104 2S -0.04434 -0.03715 -0.02828 -0.00503 0.00871 105 14 H 1S -0.01004 -0.00690 0.02696 0.01210 -0.00292 106 2S -0.00441 0.00203 0.04470 0.01397 -0.00322 107 15 C 1S -0.00368 -0.00180 -0.00194 -0.00126 0.00000 108 2S 0.00582 0.00621 0.00377 0.00123 0.00021 109 2PX -0.00543 0.00116 0.00371 -0.00570 -0.00013 110 2PY -0.01153 -0.01195 -0.00373 -0.00221 -0.00019 111 2PZ -0.01394 -0.01123 -0.01395 0.00028 0.00036 112 3S 0.00443 0.00892 0.00692 0.00086 0.00015 113 3PX 0.00744 0.00588 0.00652 0.00362 -0.00010 114 3PY -0.00018 -0.00282 -0.00163 0.00250 0.00032 115 3PZ -0.00333 -0.01094 -0.01834 -0.00134 0.00034 116 4XX 0.00177 0.00035 0.00018 0.00125 -0.00003 117 4YY -0.00272 -0.00122 -0.00165 -0.00214 -0.00001 118 4ZZ 0.00080 0.00031 0.00111 0.00083 0.00000 119 4XY -0.00332 -0.00154 -0.00067 -0.00188 0.00001 120 4XZ -0.00359 -0.00160 -0.00202 -0.00136 0.00006 121 4YZ 0.00033 -0.00065 -0.00147 -0.00048 0.00002 122 16 C 1S -0.00191 0.00259 0.00291 -0.00120 0.00001 123 2S -0.00263 -0.00498 -0.00729 -0.00026 0.00038 124 2PX 0.00920 -0.00178 0.02574 -0.00904 -0.00185 125 2PY -0.00496 -0.00067 0.01485 -0.01266 -0.00194 126 2PZ 0.00300 0.01855 0.01430 -0.00282 0.00083 127 3S -0.00974 0.00039 -0.00298 -0.00289 0.00004 128 3PX 0.00802 -0.00697 0.01411 -0.00453 -0.00116 129 3PY -0.00119 0.00678 0.01712 -0.00775 -0.00198 130 3PZ 0.00634 -0.00139 -0.01235 0.00361 0.00133 131 4XX -0.00051 0.00011 0.00054 -0.00100 -0.00004 132 4YY 0.00043 0.00015 -0.00098 0.00086 0.00004 133 4ZZ 0.00088 0.00009 0.00024 0.00030 -0.00003 134 4XY 0.00077 -0.00178 -0.00234 0.00078 -0.00003 135 4XZ 0.00202 0.00259 0.00404 0.00121 -0.00005 136 4YZ -0.00001 0.00275 0.00373 0.00080 0.00002 137 17 C 1S 0.00643 -0.00539 0.00004 -0.00140 -0.00041 138 2S -0.00115 0.00890 0.00216 0.00541 0.00005 139 2PX -0.03657 -0.04285 -0.06051 -0.02168 0.00119 140 2PY 0.00328 -0.04567 -0.06340 -0.00958 -0.00061 141 2PZ 0.00310 -0.02345 -0.01665 0.00035 -0.00069 142 3S 0.01385 0.01386 0.01593 0.01742 0.00019 143 3PX -0.01977 -0.02312 -0.03871 -0.01251 0.00039 144 3PY 0.00397 -0.03718 -0.04197 -0.00784 -0.00070 145 3PZ 0.00071 -0.02219 -0.02789 -0.00033 0.00085 146 4XX -0.00389 -0.00186 -0.00145 -0.00224 0.00004 147 4YY 0.00638 0.00391 0.00377 0.00275 -0.00010 148 4ZZ -0.00161 -0.00119 -0.00109 -0.00074 0.00002 149 4XY 0.00235 0.00211 0.00458 0.00115 -0.00016 150 4XZ 0.00168 -0.00021 0.00232 -0.00026 -0.00021 151 4YZ -0.00038 0.00098 0.00156 -0.00189 -0.00014 152 18 H 1S -0.01619 -0.00920 -0.00530 -0.01053 -0.00010 153 2S -0.02884 -0.01837 -0.01287 -0.01948 -0.00040 154 19 H 1S 0.00796 0.01045 0.02138 -0.00249 -0.00034 155 2S 0.00730 0.02163 0.03645 -0.00298 -0.00109 156 20 H 1S -0.02749 -0.00693 -0.02254 -0.01069 0.00145 157 2S -0.03276 -0.02357 -0.04295 -0.01626 0.00205 158 21 H 1S 0.01208 0.00401 0.00158 0.00876 0.00003 159 2S 0.02082 0.00776 0.00649 0.01473 -0.00026 160 22 O 1S 0.00144 0.00641 0.00263 -0.00206 0.00003 161 2S 0.00390 -0.01295 -0.00683 0.00694 -0.00014 162 2PX 0.09211 0.04297 0.03824 0.05303 -0.00078 163 2PY 0.04868 0.03115 0.04551 0.02806 -0.00034 164 2PZ 0.02108 0.01288 -0.01181 -0.00720 0.00011 165 3S -0.02045 -0.02509 -0.02387 0.00110 0.00104 166 3PX 0.06528 0.03638 0.03393 0.03855 -0.00031 167 3PY 0.04105 0.02364 0.03456 0.02404 -0.00043 168 3PZ 0.00959 0.00742 -0.01158 -0.00614 0.00035 169 4XX 0.00201 -0.00014 -0.00059 0.00102 -0.00003 170 4YY 0.00033 0.00159 0.00301 0.00034 -0.00007 171 4ZZ 0.00178 0.00051 -0.00115 -0.00060 -0.00002 172 4XY 0.00053 0.00067 0.00173 0.00002 -0.00005 173 4XZ 0.00375 0.00120 0.00076 0.00165 -0.00006 174 4YZ 0.00204 0.00127 0.00209 0.00096 -0.00001 175 23 O 1S 0.00457 -0.00092 -0.00208 0.00260 -0.00010 176 2S -0.01157 0.00469 0.00614 -0.00614 0.00019 177 2PX 0.00221 0.00887 -0.00040 0.01151 0.00054 178 2PY 0.01281 -0.00523 -0.00674 0.01517 0.00013 179 2PZ 0.00840 -0.00886 -0.00805 -0.00077 -0.00023 180 3S -0.00784 -0.00200 0.01131 -0.00440 0.00037 181 3PX 0.00101 0.00420 -0.00407 0.00955 0.00068 182 3PY 0.00781 0.00045 -0.00336 0.01145 0.00021 183 3PZ 0.00526 -0.00585 -0.00639 -0.00116 -0.00038 184 4XX 0.00069 0.00071 0.00124 0.00035 -0.00008 185 4YY -0.00078 -0.00027 -0.00132 -0.00004 0.00007 186 4ZZ -0.00018 0.00119 0.00066 -0.00002 0.00001 187 4XY -0.00010 -0.00038 -0.00064 0.00005 -0.00001 188 4XZ 0.00019 0.00034 0.00054 -0.00017 0.00000 189 4YZ -0.00056 -0.00023 -0.00016 -0.00050 -0.00002 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00040 0.00185 13 4XY -0.00009 0.00034 0.00090 14 4XZ 0.00033 -0.00008 -0.00012 0.00071 15 4YZ 0.00012 -0.00016 -0.00002 -0.00024 0.00038 16 2 H 1S -0.00811 0.01662 0.00185 -0.00063 -0.00237 17 2S -0.00547 0.01575 0.00344 -0.00082 -0.00162 18 3 C 1S 0.00275 0.00162 0.00133 0.00435 -0.00115 19 2S -0.00570 -0.00337 -0.00236 -0.00871 0.00233 20 2PX -0.00709 -0.00173 -0.00221 -0.00980 0.00387 21 2PY 0.00647 0.00018 -0.01199 0.00393 0.00459 22 2PZ 0.00276 0.01232 0.00174 -0.00305 0.00024 23 3S -0.00163 -0.00546 -0.00125 -0.00542 0.00182 24 3PX -0.00056 -0.00071 -0.00240 -0.00183 0.00168 25 3PY 0.00328 0.00019 -0.00835 0.00080 0.00308 26 3PZ 0.00219 0.00297 -0.00080 0.00012 -0.00027 27 4XX 0.00007 -0.00069 -0.00040 0.00031 0.00002 28 4YY 0.00031 -0.00004 0.00008 0.00041 -0.00014 29 4ZZ -0.00012 0.00096 0.00026 -0.00008 -0.00005 30 4XY 0.00014 0.00045 0.00017 -0.00007 0.00021 31 4XZ 0.00052 -0.00038 -0.00030 0.00039 0.00005 32 4YZ -0.00022 0.00013 -0.00009 -0.00014 0.00001 33 4 H 1S 0.00274 -0.00556 -0.00402 0.00406 -0.00010 34 2S 0.00426 -0.00527 -0.00382 0.00629 -0.00095 35 5 C 1S 0.00018 -0.00185 -0.00043 0.00123 -0.00017 36 2S -0.00032 0.00428 0.00068 -0.00226 0.00048 37 2PX -0.00054 0.00142 -0.00333 -0.00061 0.00153 38 2PY -0.00004 0.00018 -0.00707 0.00037 0.00264 39 2PZ 0.00146 -0.00989 -0.00076 0.00717 -0.00132 40 3S -0.00182 0.00641 0.00340 -0.00410 0.00039 41 3PX -0.00101 0.00003 -0.00191 -0.00173 0.00093 42 3PY -0.00031 0.00066 -0.00530 0.00031 0.00147 43 3PZ 0.00178 -0.00506 -0.00078 0.00249 -0.00021 44 4XX 0.00001 -0.00025 0.00001 0.00028 0.00001 45 4YY 0.00010 -0.00018 -0.00005 0.00020 -0.00005 46 4ZZ -0.00014 -0.00003 -0.00008 -0.00038 0.00007 47 4XY -0.00002 0.00012 0.00007 -0.00005 0.00005 48 4XZ 0.00016 0.00015 0.00009 0.00029 -0.00015 49 4YZ -0.00025 -0.00002 0.00047 -0.00009 -0.00017 50 6 H 1S -0.00008 -0.00253 0.00007 0.00104 -0.00010 51 2S -0.00094 -0.00366 0.00002 0.00036 -0.00001 52 7 C 1S -0.00044 -0.00079 -0.00002 -0.00037 -0.00018 53 2S -0.00028 0.00055 -0.00047 0.00055 0.00039 54 2PX -0.00130 0.00177 0.00096 -0.00217 0.00109 55 2PY -0.00117 0.00141 0.00135 0.00099 0.00017 56 2PZ 0.00089 -0.00117 0.00009 -0.00066 -0.00082 57 3S 0.00016 0.00058 -0.00045 0.00199 0.00050 58 3PX -0.00069 0.00130 0.00148 -0.00190 0.00089 59 3PY -0.00162 0.00113 0.00136 0.00057 -0.00039 60 3PZ -0.00008 0.00026 0.00046 -0.00084 -0.00061 61 4XX 0.00011 -0.00018 0.00011 0.00007 0.00000 62 4YY 0.00004 -0.00005 0.00005 -0.00002 0.00008 63 4ZZ -0.00005 0.00037 0.00001 -0.00011 -0.00010 64 4XY 0.00005 0.00001 0.00039 0.00003 -0.00011 65 4XZ 0.00002 0.00011 -0.00003 -0.00021 0.00008 66 4YZ -0.00008 0.00010 0.00011 0.00008 -0.00018 67 8 H 1S 0.00003 0.00087 0.00011 -0.00036 -0.00061 68 2S 0.00000 0.00156 -0.00002 -0.00046 -0.00078 69 9 C 1S 0.00045 -0.00142 -0.00011 -0.00080 0.00079 70 2S -0.00095 0.00319 0.00021 0.00154 -0.00142 71 2PX 0.00109 -0.00084 0.00078 -0.00059 0.00059 72 2PY -0.00047 0.00069 -0.00108 0.00075 -0.00048 73 2PZ 0.00243 -0.00808 -0.00207 -0.00493 0.00547 74 3S -0.00264 0.00575 0.00035 0.00156 -0.00198 75 3PX 0.00061 -0.00032 0.00025 -0.00007 0.00042 76 3PY 0.00002 -0.00022 -0.00028 0.00036 -0.00015 77 3PZ 0.00159 -0.00556 -0.00257 -0.00195 0.00250 78 4XX 0.00010 -0.00023 -0.00004 -0.00014 0.00012 79 4YY -0.00003 -0.00010 0.00013 -0.00011 0.00020 80 4ZZ 0.00006 0.00009 -0.00024 0.00023 -0.00026 81 4XY 0.00006 -0.00006 0.00006 -0.00001 0.00001 82 4XZ 0.00022 -0.00012 -0.00007 0.00011 -0.00011 83 4YZ 0.00019 0.00016 0.00006 -0.00017 0.00005 84 10 H 1S 0.00148 -0.00152 -0.00039 -0.00062 0.00075 85 2S 0.00239 -0.00248 -0.00038 -0.00067 0.00054 86 11 H 1S -0.00032 -0.00102 0.00039 -0.00054 0.00087 87 2S -0.00043 -0.00202 0.00119 -0.00035 0.00114 88 12 C 1S -0.00217 0.00156 0.00437 -0.00280 0.00238 89 2S 0.00325 -0.00345 -0.00808 0.00538 -0.00462 90 2PX -0.00582 0.00290 0.00345 -0.00441 0.00553 91 2PY -0.00835 -0.00282 -0.00314 0.00632 -0.00337 92 2PZ -0.00373 0.00944 0.00565 0.00256 -0.00344 93 3S 0.00542 -0.00724 -0.01029 0.00641 -0.00422 94 3PX -0.00314 0.00214 0.00117 -0.00221 0.00259 95 3PY -0.00302 -0.00228 -0.00109 0.00361 -0.00160 96 3PZ -0.00205 0.00365 0.00312 0.00078 -0.00156 97 4XX -0.00057 -0.00041 0.00005 -0.00032 0.00011 98 4YY 0.00072 -0.00025 -0.00024 -0.00007 0.00023 99 4ZZ -0.00030 0.00084 0.00032 0.00012 -0.00017 100 4XY 0.00031 0.00014 0.00018 -0.00010 0.00017 101 4XZ 0.00007 0.00018 0.00001 0.00011 -0.00025 102 4YZ 0.00043 -0.00024 0.00001 -0.00019 0.00014 103 13 H 1S -0.00315 -0.00269 -0.00197 -0.00112 0.00196 104 2S -0.00459 -0.00207 0.00141 -0.00287 0.00230 105 14 H 1S 0.00852 -0.00239 -0.00298 -0.00156 0.00078 106 2S 0.00744 -0.00166 -0.00037 -0.00201 0.00206 107 15 C 1S 0.00012 0.00016 -0.00028 -0.00002 -0.00009 108 2S -0.00003 -0.00029 0.00103 0.00011 0.00009 109 2PX 0.00027 -0.00020 0.00035 0.00013 0.00026 110 2PY 0.00057 -0.00007 -0.00039 -0.00014 -0.00001 111 2PZ 0.00046 -0.00011 0.00031 -0.00006 -0.00032 112 3S 0.00036 -0.00018 0.00132 0.00028 0.00023 113 3PX -0.00012 -0.00009 0.00019 0.00027 0.00030 114 3PY 0.00002 -0.00014 0.00112 -0.00004 -0.00004 115 3PZ -0.00026 0.00009 0.00033 -0.00009 -0.00020 116 4XX -0.00006 0.00000 -0.00008 -0.00002 -0.00001 117 4YY 0.00011 0.00000 -0.00008 -0.00004 -0.00007 118 4ZZ -0.00009 0.00002 0.00004 0.00001 0.00007 119 4XY 0.00013 -0.00001 0.00002 -0.00003 0.00000 120 4XZ 0.00013 -0.00004 0.00017 0.00001 0.00000 121 4YZ -0.00003 -0.00001 0.00005 0.00001 0.00002 122 16 C 1S 0.00024 -0.00007 -0.00049 -0.00025 -0.00027 123 2S -0.00030 0.00036 0.00107 0.00040 0.00025 124 2PX -0.00139 0.00063 -0.00555 -0.00105 -0.00073 125 2PY -0.00127 0.00064 -0.00619 -0.00130 -0.00123 126 2PZ 0.00119 -0.00103 0.00141 -0.00016 -0.00074 127 3S 0.00013 0.00170 0.00208 0.00116 0.00048 128 3PX -0.00142 0.00051 -0.00352 -0.00100 -0.00049 129 3PY -0.00033 0.00053 -0.00506 -0.00053 -0.00048 130 3PZ -0.00014 -0.00098 0.00188 -0.00013 -0.00017 131 4XX 0.00000 0.00001 -0.00023 -0.00008 -0.00007 132 4YY -0.00003 -0.00004 0.00011 0.00003 -0.00002 133 4ZZ 0.00002 -0.00001 0.00004 0.00003 0.00003 134 4XY -0.00009 0.00006 -0.00006 -0.00001 0.00008 135 4XZ 0.00017 -0.00007 0.00011 0.00008 0.00009 136 4YZ 0.00022 -0.00012 0.00026 0.00010 0.00009 137 17 C 1S -0.00117 0.00008 -0.00101 -0.00033 -0.00011 138 2S 0.00203 -0.00132 0.00281 0.00076 0.00072 139 2PX -0.00356 0.00090 -0.00182 -0.00168 -0.00182 140 2PY -0.00413 0.00200 -0.00601 -0.00200 -0.00214 141 2PZ -0.00259 0.00199 -0.00293 0.00008 0.00057 142 3S 0.00247 -0.00286 0.00361 0.00034 0.00121 143 3PX -0.00187 0.00072 -0.00210 -0.00043 -0.00128 144 3PY -0.00353 0.00204 -0.00414 -0.00204 -0.00115 145 3PZ -0.00196 -0.00003 -0.00154 -0.00065 -0.00007 146 4XX 0.00014 -0.00003 -0.00001 -0.00010 -0.00003 147 4YY -0.00016 0.00001 -0.00029 0.00009 -0.00002 148 4ZZ -0.00007 0.00015 0.00009 0.00000 -0.00001 149 4XY -0.00007 0.00007 -0.00027 0.00001 0.00011 150 4XZ -0.00008 0.00014 -0.00044 -0.00005 -0.00003 151 4YZ -0.00005 0.00011 -0.00024 -0.00002 -0.00001 152 18 H 1S 0.00061 -0.00012 -0.00018 -0.00016 -0.00014 153 2S 0.00067 0.00015 -0.00174 -0.00049 -0.00043 154 19 H 1S 0.00033 -0.00020 -0.00086 -0.00012 -0.00021 155 2S 0.00129 -0.00042 -0.00196 -0.00006 -0.00013 156 20 H 1S 0.00073 -0.00119 0.00289 -0.00033 -0.00043 157 2S -0.00068 -0.00045 0.00206 -0.00100 -0.00066 158 21 H 1S -0.00031 -0.00002 0.00001 0.00002 -0.00004 159 2S -0.00056 -0.00005 -0.00094 0.00021 0.00022 160 22 O 1S 0.00006 0.00031 -0.00002 0.00011 0.00009 161 2S -0.00007 -0.00072 0.00003 -0.00026 -0.00028 162 2PX -0.00251 -0.00015 -0.00165 0.00033 0.00019 163 2PY -0.00328 0.00077 -0.00068 0.00025 0.00102 164 2PZ -0.00016 0.00000 0.00042 0.00032 0.00006 165 3S -0.00018 -0.00078 0.00046 0.00033 -0.00071 166 3PX -0.00158 -0.00028 -0.00070 0.00054 0.00031 167 3PY -0.00191 0.00033 -0.00008 0.00012 0.00084 168 3PZ 0.00012 -0.00010 0.00087 0.00035 -0.00010 169 4XX -0.00017 0.00001 -0.00015 -0.00008 -0.00003 170 4YY 0.00023 -0.00008 0.00016 0.00002 0.00009 171 4ZZ -0.00007 0.00004 0.00008 -0.00002 -0.00001 172 4XY -0.00003 0.00005 -0.00011 -0.00001 0.00005 173 4XZ -0.00017 0.00004 -0.00017 0.00001 -0.00001 174 4YZ -0.00014 0.00002 0.00003 -0.00001 0.00002 175 23 O 1S -0.00012 -0.00012 0.00001 0.00003 0.00009 176 2S 0.00034 0.00021 0.00001 0.00002 -0.00022 177 2PX 0.00064 -0.00104 0.00291 0.00067 0.00061 178 2PY -0.00028 -0.00017 0.00181 0.00051 0.00113 179 2PZ -0.00028 0.00052 -0.00036 0.00004 0.00053 180 3S -0.00003 0.00004 0.00034 -0.00034 -0.00019 181 3PX 0.00059 -0.00085 0.00291 0.00055 0.00053 182 3PY 0.00008 -0.00017 0.00170 0.00056 0.00088 183 3PZ -0.00023 0.00054 -0.00067 0.00006 0.00043 184 4XX -0.00001 0.00000 -0.00017 -0.00001 0.00001 185 4YY 0.00006 -0.00001 0.00018 0.00003 0.00002 186 4ZZ 0.00002 -0.00001 0.00004 0.00002 -0.00003 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00003 188 4XZ 0.00004 0.00001 -0.00002 -0.00001 0.00000 189 4YZ -0.00001 0.00003 -0.00010 -0.00002 -0.00002 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.17480 0.16312 18 3 C 1S 0.01202 0.01331 2.05282 19 2S -0.02505 -0.02557 -0.06255 0.32755 20 2PX -0.02659 -0.04540 0.00131 0.00543 0.40211 21 2PY -0.00096 -0.00975 0.00140 -0.00251 -0.03125 22 2PZ 0.03529 0.07177 0.00096 0.00036 -0.00023 23 3S -0.05395 -0.05132 -0.15830 0.24228 -0.04226 24 3PX -0.01405 -0.02118 0.00982 -0.03047 0.12272 25 3PY -0.00252 -0.00957 -0.00113 0.00315 0.03527 26 3PZ 0.00018 0.00649 0.00251 -0.01345 0.00083 27 4XX -0.00390 -0.00647 -0.01781 -0.00166 0.00166 28 4YY -0.00033 0.00003 -0.01240 -0.01304 -0.00347 29 4ZZ 0.00812 0.00887 -0.01693 -0.00310 -0.00403 30 4XY 0.00251 0.00294 0.00350 -0.00743 0.00687 31 4XZ -0.00540 -0.00316 -0.00175 0.00281 -0.01435 32 4YZ 0.00110 0.00127 0.00134 -0.00254 0.00728 33 4 H 1S -0.02322 -0.02780 -0.06047 0.11438 -0.20428 34 2S -0.02695 -0.03281 -0.01307 0.02614 -0.18743 35 5 C 1S -0.00834 -0.01169 0.01657 -0.03200 0.00241 36 2S 0.01854 0.02553 -0.03200 0.05429 -0.00889 37 2PX 0.00164 0.01170 0.00241 -0.00889 0.03633 38 2PY -0.00155 0.00347 0.00531 -0.00508 0.06116 39 2PZ -0.03521 -0.06911 0.07761 -0.16009 0.00716 40 3S 0.05321 0.05940 -0.00528 0.03319 0.01566 41 3PX -0.00182 0.00343 -0.00238 0.01064 0.04579 42 3PY 0.00062 0.00550 0.00336 -0.00532 0.03494 43 3PZ -0.03275 -0.04660 0.01369 -0.04243 0.00475 44 4XX -0.00063 -0.00081 0.00297 -0.00672 0.00035 45 4YY -0.00046 -0.00112 0.00227 -0.00499 -0.00063 46 4ZZ -0.00128 -0.00111 -0.00698 0.01226 0.00110 47 4XY 0.00045 0.00118 -0.00043 0.00120 -0.00042 48 4XZ 0.00187 0.00241 -0.00025 -0.00026 -0.01310 49 4YZ 0.00001 0.00060 0.00005 -0.00010 0.00048 50 6 H 1S -0.00954 -0.02017 0.01228 -0.02561 0.02280 51 2S -0.01804 -0.02680 0.01413 -0.02480 0.04848 52 7 C 1S -0.00248 -0.00361 -0.00341 0.00805 0.00307 53 2S 0.00754 0.01354 0.00799 -0.01931 -0.00919 54 2PX 0.00837 0.02719 -0.00945 0.03038 0.01473 55 2PY 0.00732 0.02064 0.00013 0.00050 -0.00883 56 2PZ -0.00905 -0.02463 -0.01143 0.02691 0.00518 57 3S 0.00683 0.01579 0.00706 -0.01922 -0.04787 58 3PX 0.00707 0.01989 -0.00614 0.01691 0.01867 59 3PY 0.00885 0.02051 0.00155 -0.00071 -0.01350 60 3PZ 0.00887 0.00300 -0.00344 0.00954 0.00176 61 4XX -0.00035 -0.00131 0.00103 -0.00218 -0.00131 62 4YY 0.00003 0.00000 0.00018 -0.00032 -0.00054 63 4ZZ 0.00087 0.00156 -0.00185 0.00428 0.00142 64 4XY 0.00011 -0.00002 -0.00043 0.00068 -0.00333 65 4XZ 0.00036 0.00046 -0.00123 0.00226 0.00061 66 4YZ 0.00061 0.00078 0.00017 -0.00048 -0.00153 67 8 H 1S 0.00167 -0.00097 -0.00834 0.01854 0.00164 68 2S -0.00097 -0.00327 -0.01169 0.02553 0.01170 69 9 C 1S -0.00735 -0.00920 -0.00268 0.00518 0.00385 70 2S 0.01455 0.01851 0.00477 -0.00902 -0.00530 71 2PX -0.00280 -0.01379 -0.00545 0.01011 -0.00079 72 2PY 0.00327 0.01493 0.00575 -0.00901 -0.00024 73 2PZ -0.03619 -0.05934 -0.00391 0.00924 0.02808 74 3S 0.04866 0.05328 0.01276 -0.02471 -0.02149 75 3PX -0.00266 -0.00733 -0.00300 0.00543 0.00024 76 3PY -0.00061 0.00390 0.00401 -0.00652 0.00156 77 3PZ -0.03681 -0.04916 -0.00322 0.00783 0.02812 78 4XX -0.00079 -0.00199 -0.00007 -0.00015 0.00056 79 4YY -0.00016 0.00001 -0.00003 0.00016 -0.00004 80 4ZZ -0.00012 0.00026 -0.00013 0.00028 -0.00034 81 4XY -0.00031 -0.00110 -0.00034 0.00061 -0.00051 82 4XZ -0.00123 -0.00178 0.00016 -0.00069 -0.00099 83 4YZ 0.00162 0.00254 -0.00012 0.00054 0.00079 84 10 H 1S -0.00710 -0.01833 -0.00055 0.00024 0.00167 85 2S -0.01348 -0.02634 -0.00112 0.00004 -0.00328 86 11 H 1S -0.00553 -0.01301 -0.00129 0.00194 0.00058 87 2S -0.01238 -0.01781 -0.00201 0.00358 -0.00549 88 12 C 1S 0.01192 0.01495 -0.00306 0.00583 0.01006 89 2S -0.02350 -0.02651 0.00645 -0.01548 -0.02653 90 2PX 0.02255 0.04427 -0.01299 0.03365 0.03950 91 2PY -0.02591 -0.05280 0.00664 -0.01796 -0.04034 92 2PZ 0.03151 0.05872 -0.00144 0.00334 0.00504 93 3S -0.07034 -0.07134 0.00807 -0.01543 -0.03254 94 3PX 0.01991 0.02752 -0.00772 0.01717 0.02931 95 3PY -0.02243 -0.03188 0.00507 -0.01254 -0.03982 96 3PZ 0.00897 0.01736 -0.00350 0.00783 0.01673 97 4XX -0.00226 -0.00258 -0.00193 0.00383 0.00456 98 4YY -0.00107 -0.00228 0.00040 -0.00111 0.00240 99 4ZZ 0.00654 0.00714 0.00066 -0.00161 -0.00373 100 4XY 0.00070 0.00284 0.00028 -0.00057 -0.00335 101 4XZ 0.00328 0.00149 0.00043 -0.00131 -0.00275 102 4YZ -0.00353 -0.00143 -0.00036 0.00095 0.00273 103 13 H 1S -0.01313 -0.00817 -0.00765 0.01861 0.01740 104 2S -0.01111 -0.00323 -0.01117 0.02682 0.02835 105 14 H 1S -0.00866 -0.00363 0.00146 -0.00211 0.01315 106 2S -0.00561 -0.00187 0.00149 -0.00233 0.01424 107 15 C 1S 0.00010 0.00086 -0.00021 0.00037 0.00130 108 2S -0.00067 -0.00313 0.00045 -0.00093 -0.00345 109 2PX -0.00106 -0.00331 -0.00044 -0.00038 -0.00103 110 2PY -0.00114 0.00343 -0.00019 -0.00090 -0.00043 111 2PZ -0.00164 0.00631 -0.00002 -0.00104 -0.00513 112 3S -0.00023 -0.00303 0.00163 -0.00175 -0.00527 113 3PX 0.00048 -0.00068 -0.00020 0.00051 -0.00296 114 3PY -0.00044 0.00209 -0.00074 0.00010 -0.00664 115 3PZ 0.00108 0.00436 0.00013 -0.00005 -0.00358 116 4XX 0.00010 0.00030 -0.00004 0.00045 0.00036 117 4YY -0.00008 -0.00033 -0.00009 -0.00044 0.00041 118 4ZZ 0.00007 0.00029 0.00010 0.00015 0.00017 119 4XY -0.00028 -0.00021 -0.00017 -0.00039 0.00030 120 4XZ -0.00034 0.00030 -0.00001 -0.00058 -0.00072 121 4YZ 0.00008 -0.00018 -0.00002 -0.00011 -0.00047 122 16 C 1S -0.00158 -0.00290 -0.00081 0.00203 0.00592 123 2S 0.00237 0.00462 0.00108 -0.00181 -0.01178 124 2PX 0.00434 -0.00488 -0.00256 0.00486 0.03684 125 2PY 0.00430 -0.00196 -0.00283 0.00628 0.04182 126 2PZ -0.00874 -0.01591 -0.00030 0.00018 -0.00047 127 3S 0.01882 0.02529 0.00323 -0.01718 -0.04043 128 3PX 0.00334 -0.00171 -0.00133 0.00757 0.03447 129 3PY 0.00227 -0.00329 -0.00175 0.00019 0.03054 130 3PZ -0.00882 -0.00984 -0.00071 0.00701 -0.00101 131 4XX -0.00015 -0.00073 -0.00033 0.00043 0.00212 132 4YY -0.00027 0.00021 -0.00011 0.00030 -0.00034 133 4ZZ 0.00011 0.00003 -0.00013 0.00012 -0.00067 134 4XY 0.00042 0.00109 -0.00001 0.00032 0.00078 135 4XZ -0.00054 -0.00106 0.00005 -0.00062 -0.00077 136 4YZ -0.00109 -0.00139 0.00019 -0.00064 -0.00096 137 17 C 1S 0.00351 0.00300 -0.00147 0.00122 0.00342 138 2S -0.00613 -0.00426 0.00106 -0.00455 -0.01439 139 2PX 0.00548 0.01240 -0.00469 0.01528 0.01565 140 2PY 0.01582 0.02177 -0.00434 0.01455 0.02131 141 2PZ 0.01298 0.01747 -0.00049 0.00143 0.00218 142 3S -0.02333 -0.02506 0.00628 0.00377 0.00712 143 3PX 0.00445 0.00895 -0.00700 0.00537 -0.00169 144 3PY 0.01586 0.01980 -0.00386 0.01647 0.03439 145 3PZ -0.00394 -0.00221 -0.00121 0.01053 0.01736 146 4XX -0.00051 -0.00047 -0.00095 0.00042 0.00156 147 4YY 0.00013 -0.00085 -0.00017 0.00025 0.00053 148 4ZZ 0.00115 0.00170 -0.00029 -0.00008 -0.00138 149 4XY 0.00029 -0.00036 -0.00034 0.00041 0.00303 150 4XZ 0.00132 0.00092 0.00007 -0.00025 0.00227 151 4YZ 0.00130 0.00010 -0.00007 -0.00026 0.00182 152 18 H 1S -0.00109 -0.00100 -0.00043 -0.00224 0.00121 153 2S -0.00069 -0.00061 -0.00064 -0.00291 0.01122 154 19 H 1S -0.00200 -0.00900 -0.00026 -0.00090 0.00642 155 2S -0.00474 -0.01453 -0.00046 -0.00318 0.01043 156 20 H 1S -0.00755 -0.00513 -0.00109 0.00302 -0.00499 157 2S -0.00284 0.00157 -0.00149 0.00769 0.00292 158 21 H 1S 0.00047 0.00154 0.00050 0.00107 -0.00111 159 2S 0.00052 0.00166 0.00031 0.00288 0.00046 160 22 O 1S 0.00125 -0.00309 -0.00016 0.00196 0.00258 161 2S -0.00261 0.00678 0.00099 -0.00335 -0.00319 162 2PX 0.00185 -0.00161 0.00063 0.01549 -0.00171 163 2PY 0.00526 0.00002 -0.00076 0.01201 0.00916 164 2PZ 0.00239 -0.01304 0.00049 -0.00001 -0.00456 165 3S -0.00517 0.01142 -0.00251 -0.00868 -0.02601 166 3PX -0.00062 -0.00427 0.00023 0.00919 -0.00549 167 3PY 0.00311 -0.00016 0.00043 0.00850 0.00782 168 3PZ 0.00103 -0.00824 -0.00028 -0.00156 -0.01028 169 4XX 0.00014 0.00015 -0.00011 0.00126 0.00168 170 4YY -0.00048 -0.00078 0.00010 -0.00042 0.00040 171 4ZZ 0.00063 -0.00041 -0.00004 0.00018 0.00016 172 4XY 0.00032 -0.00008 -0.00013 0.00040 0.00094 173 4XZ 0.00055 0.00024 -0.00002 0.00061 0.00007 174 4YZ 0.00034 0.00006 0.00000 0.00055 0.00059 175 23 O 1S 0.00034 0.00124 0.00017 -0.00032 -0.00055 176 2S -0.00088 -0.00302 0.00030 -0.00040 0.00034 177 2PX -0.00569 0.00002 0.00117 -0.00069 -0.01573 178 2PY 0.00065 0.00815 0.00062 0.00051 -0.01189 179 2PZ 0.00349 0.00103 -0.00034 0.00148 -0.00109 180 3S -0.00296 -0.00582 -0.00277 0.00563 0.00662 181 3PX -0.00487 0.00050 0.00122 -0.00050 -0.01600 182 3PY 0.00011 0.00565 0.00096 -0.00146 -0.01388 183 3PZ 0.00390 0.00233 0.00088 -0.00020 0.00115 184 4XX 0.00005 -0.00007 0.00034 -0.00016 0.00098 185 4YY -0.00010 0.00025 0.00038 -0.00036 -0.00143 186 4ZZ 0.00003 -0.00002 0.00014 -0.00032 -0.00065 187 4XY -0.00001 0.00015 0.00003 -0.00005 0.00021 188 4XZ -0.00004 -0.00035 -0.00007 -0.00007 0.00010 189 4YZ 0.00015 0.00003 -0.00004 0.00003 0.00058 21 22 23 24 25 21 2PY 0.35515 22 2PZ 0.00138 0.41443 23 3S -0.00292 0.01317 0.23665 24 3PX 0.04208 0.01216 -0.02201 0.05819 25 3PY 0.21932 0.01073 -0.00653 0.04331 0.14681 26 3PZ 0.02696 0.13648 0.00804 0.01311 0.02135 27 4XX 0.00664 -0.01342 0.00017 0.00117 0.00369 28 4YY -0.00071 -0.00285 -0.00857 -0.00024 -0.00095 29 4ZZ -0.00128 0.01322 -0.00280 -0.00086 -0.00122 30 4XY 0.00287 0.00739 -0.00603 0.00329 0.00244 31 4XZ 0.00873 -0.00073 0.00534 -0.00261 0.00323 32 4YZ -0.00125 0.00159 -0.00508 0.00152 0.00039 33 4 H 1S 0.10770 -0.13133 0.11162 -0.06087 0.03752 34 2S 0.10364 -0.11575 0.05136 -0.04161 0.03642 35 5 C 1S 0.00531 -0.07761 -0.00528 -0.00238 0.00336 36 2S -0.00508 0.16009 0.03319 0.01064 -0.00532 37 2PX 0.06116 -0.00716 0.01566 0.04579 0.03494 38 2PY 0.15913 -0.00477 -0.06256 0.02032 0.10963 39 2PZ 0.00477 -0.31360 -0.12723 0.02058 -0.00899 40 3S -0.06256 0.12723 -0.00850 -0.00084 -0.03448 41 3PX 0.02032 -0.02058 -0.00084 0.01830 0.01982 42 3PY 0.10963 0.00899 -0.03448 0.01982 0.07523 43 3PZ 0.01073 -0.09233 -0.01715 0.01293 0.00229 44 4XX 0.00035 -0.01109 -0.00851 -0.00041 -0.00037 45 4YY 0.00125 -0.00696 -0.00356 -0.00020 0.00082 46 4ZZ 0.00003 0.00598 0.01149 -0.00085 0.00057 47 4XY -0.00055 0.00204 0.00212 -0.00078 -0.00081 48 4XZ 0.00001 -0.00122 0.00433 -0.00298 -0.00212 49 4YZ -0.01330 -0.00062 -0.00173 -0.00254 -0.00840 50 6 H 1S -0.00302 -0.04307 -0.06018 -0.00236 0.00165 51 2S -0.01688 -0.08410 -0.06560 -0.00209 -0.00207 52 7 C 1S -0.00518 0.01241 -0.00219 -0.00764 0.00079 53 2S 0.01249 -0.03302 -0.01801 0.00396 0.00485 54 2PX -0.01521 0.03576 -0.04252 -0.04323 0.00316 55 2PY -0.02108 0.00143 -0.00516 -0.01655 -0.02906 56 2PZ -0.00684 0.03368 0.08499 -0.00308 0.00005 57 3S 0.03007 -0.02491 -0.00699 -0.00647 0.00547 58 3PX -0.02828 0.02794 -0.02045 -0.02030 -0.01332 59 3PY -0.03301 -0.01268 -0.02003 -0.02113 -0.02960 60 3PZ -0.01632 -0.00508 0.02323 -0.00345 -0.00540 61 4XX -0.00229 -0.00349 -0.00234 0.00003 -0.00170 62 4YY -0.00004 -0.00146 -0.00182 -0.00101 -0.00031 63 4ZZ 0.00018 0.00989 0.00641 0.00003 0.00066 64 4XY -0.00707 0.00076 0.00340 -0.00191 -0.00530 65 4XZ -0.00037 0.00717 0.00410 0.00173 -0.00031 66 4YZ -0.00264 -0.00132 -0.00039 -0.00093 -0.00147 67 8 H 1S -0.00155 0.03521 0.05321 -0.00182 0.00062 68 2S 0.00347 0.06911 0.05940 0.00343 0.00550 69 9 C 1S -0.00449 0.00369 0.01311 0.00236 -0.00380 70 2S 0.01318 -0.00692 -0.02268 -0.00299 0.00986 71 2PX -0.01766 0.01848 0.04682 0.00413 -0.01384 72 2PY 0.01475 -0.01711 -0.06530 -0.01822 0.02459 73 2PZ 0.01091 -0.01170 0.01718 0.01600 0.01252 74 3S 0.01193 -0.02743 -0.06191 -0.01168 0.01100 75 3PX 0.00005 0.01411 0.02411 0.00320 -0.00260 76 3PY 0.00232 -0.02113 -0.03593 -0.01062 0.00871 77 3PZ 0.02236 -0.00754 0.01389 0.01567 0.01969 78 4XX -0.00005 -0.00125 0.00166 0.00151 0.00045 79 4YY -0.00104 -0.00096 -0.00046 -0.00065 -0.00163 80 4ZZ 0.00171 0.00189 0.00085 -0.00018 0.00143 81 4XY -0.00073 0.00126 0.00292 0.00014 -0.00088 82 4XZ 0.00022 0.00093 -0.00025 -0.00026 0.00013 83 4YZ 0.00063 0.00033 -0.00174 -0.00093 0.00133 84 10 H 1S 0.00220 0.00239 0.01612 0.00567 0.00419 85 2S -0.00425 0.00404 0.02477 0.00732 -0.00014 86 11 H 1S -0.00672 -0.00025 0.02356 0.00836 -0.01370 87 2S -0.02593 -0.00482 0.02297 -0.00074 -0.02956 88 12 C 1S -0.00800 -0.00176 0.00444 0.00358 -0.00641 89 2S 0.01868 0.00611 -0.01031 -0.00673 0.01376 90 2PX -0.02311 -0.01220 0.02963 0.01133 -0.01983 91 2PY -0.01459 0.00155 0.01306 0.00045 -0.02221 92 2PZ -0.00706 0.00385 -0.01033 -0.00697 -0.00644 93 3S 0.07165 -0.00865 0.01325 0.00728 0.04951 94 3PX -0.00500 -0.00144 0.00547 0.00544 -0.00461 95 3PY -0.00725 -0.01112 0.00855 -0.00516 -0.01467 96 3PZ -0.01742 0.00438 0.00847 -0.00016 -0.01148 97 4XX -0.00968 -0.00408 0.00336 0.00042 -0.00567 98 4YY 0.00869 0.00081 -0.00076 0.00163 0.00586 99 4ZZ 0.00031 0.00172 -0.00258 -0.00133 -0.00026 100 4XY 0.00042 0.00099 -0.00060 -0.00128 -0.00016 101 4XZ -0.00132 0.00070 -0.00064 -0.00106 -0.00078 102 4YZ 0.00075 -0.00158 -0.00144 -0.00007 0.00151 103 13 H 1S -0.02816 -0.01506 0.02092 0.00544 -0.01982 104 2S -0.07206 -0.02254 0.02508 0.00233 -0.04660 105 14 H 1S 0.03905 0.00246 -0.01502 0.00079 0.03447 106 2S 0.03687 -0.00133 -0.01376 0.00004 0.02833 107 15 C 1S 0.00255 0.00074 0.00095 0.00183 0.00300 108 2S -0.01070 -0.00231 0.00127 -0.00465 -0.01040 109 2PX 0.00406 -0.00065 0.00741 0.00213 0.00285 110 2PY 0.00183 0.00183 -0.00187 0.00312 0.00523 111 2PZ -0.01263 -0.00063 -0.00091 -0.00256 -0.00693 112 3S -0.00663 -0.00143 0.00125 -0.00541 -0.00936 113 3PX 0.00432 -0.00234 -0.00190 -0.00404 -0.00054 114 3PY -0.02493 -0.00074 -0.00035 -0.00728 -0.01784 115 3PZ -0.01589 -0.00148 -0.00330 -0.00533 -0.00999 116 4XX 0.00040 0.00004 -0.00114 -0.00054 -0.00004 117 4YY 0.00043 0.00025 0.00161 0.00156 0.00123 118 4ZZ 0.00024 0.00000 -0.00058 -0.00036 -0.00008 119 4XY 0.00042 0.00028 0.00144 0.00147 0.00114 120 4XZ -0.00206 0.00005 0.00193 0.00071 -0.00131 121 4YZ -0.00119 -0.00009 0.00034 -0.00038 -0.00088 122 16 C 1S 0.00961 0.00215 0.00054 0.00510 0.00684 123 2S -0.02495 -0.00412 0.00015 -0.00932 -0.01759 124 2PX 0.07391 0.01329 0.01086 0.03744 0.06698 125 2PY 0.07963 0.01586 0.01600 0.04611 0.06941 126 2PZ -0.00869 -0.00475 0.01387 -0.00076 -0.01266 127 3S -0.02581 -0.00651 -0.01584 -0.02020 -0.02582 128 3PX 0.04356 0.00501 0.00497 0.02568 0.04224 129 3PY 0.07630 0.02020 0.01134 0.03712 0.06200 130 3PZ -0.03392 -0.00774 0.00543 -0.01206 -0.02752 131 4XX 0.00323 0.00056 0.00080 0.00198 0.00298 132 4YY -0.00113 -0.00025 -0.00046 -0.00092 -0.00154 133 4ZZ -0.00060 0.00051 0.00001 -0.00063 -0.00039 134 4XY 0.00079 -0.00004 -0.00195 -0.00062 0.00054 135 4XZ 0.00010 0.00000 0.00064 -0.00050 -0.00051 136 4YZ -0.00062 -0.00022 0.00111 -0.00013 -0.00146 137 17 C 1S 0.00411 0.00076 0.00181 0.00327 0.00602 138 2S -0.01445 -0.00061 -0.00137 -0.01038 -0.01485 139 2PX 0.00156 0.00046 -0.00469 0.01235 0.01379 140 2PY 0.01846 0.00451 -0.02215 0.00666 0.02983 141 2PZ 0.00663 0.00325 -0.01124 0.00130 0.01357 142 3S -0.02070 -0.00930 0.00523 -0.01026 -0.02070 143 3PX 0.00982 0.00210 -0.00405 0.00582 0.01373 144 3PY 0.02051 0.00477 -0.01597 0.01177 0.02878 145 3PZ -0.00788 -0.00273 0.00057 0.00331 0.00180 146 4XX 0.00117 0.00018 0.00264 0.00229 0.00164 147 4YY 0.00359 0.00040 -0.00201 -0.00088 0.00155 148 4ZZ -0.00185 0.00028 -0.00025 -0.00057 -0.00116 149 4XY 0.00639 0.00051 -0.00013 0.00204 0.00435 150 4XZ 0.00503 0.00085 -0.00005 0.00225 0.00456 151 4YZ 0.00515 0.00109 0.00148 0.00286 0.00406 152 18 H 1S 0.00287 0.00129 0.00699 0.00765 0.00700 153 2S 0.02266 0.00476 0.01047 0.02105 0.02740 154 19 H 1S 0.01476 0.00167 0.00977 0.00834 0.01278 155 2S 0.04093 0.01070 0.01500 0.01833 0.03174 156 20 H 1S -0.02316 -0.00384 0.00797 -0.00167 -0.01781 157 2S -0.03343 -0.00294 0.00757 -0.00012 -0.02038 158 21 H 1S -0.00435 -0.00073 -0.00791 -0.00598 -0.00600 159 2S 0.01399 -0.00266 -0.01359 -0.00646 0.00452 160 22 O 1S 0.00628 -0.00032 0.00144 0.00120 0.00170 161 2S -0.01491 0.00050 -0.00728 -0.00429 -0.00502 162 2PX 0.01404 -0.00533 -0.05106 -0.03940 -0.00745 163 2PY 0.02456 -0.00146 -0.02296 -0.01173 0.00607 164 2PZ -0.00757 -0.00366 0.00490 -0.00846 -0.01113 165 3S -0.03777 0.00003 -0.00296 -0.00850 -0.01933 166 3PX 0.00684 -0.00427 -0.03327 -0.02902 -0.00944 167 3PY 0.01225 -0.00192 -0.01867 -0.01153 -0.00007 168 3PZ -0.01627 -0.00301 0.00434 -0.00898 -0.01578 169 4XX 0.00155 -0.00018 -0.00145 -0.00020 0.00106 170 4YY 0.00076 0.00008 0.00091 0.00044 0.00020 171 4ZZ -0.00183 -0.00015 0.00034 -0.00067 -0.00150 172 4XY 0.00269 0.00003 0.00037 0.00077 0.00183 173 4XZ 0.00133 -0.00015 -0.00217 -0.00129 0.00051 174 4YZ 0.00050 -0.00025 -0.00080 -0.00044 -0.00012 175 23 O 1S -0.00064 0.00007 -0.00149 -0.00205 -0.00036 176 2S 0.00314 0.00067 0.00641 0.00568 0.00155 177 2PX -0.02970 -0.00331 0.01133 -0.01215 -0.03541 178 2PY -0.02005 -0.00057 -0.00854 -0.01803 -0.02169 179 2PZ 0.00166 0.00222 -0.00834 -0.00503 0.00125 180 3S -0.00737 -0.00387 0.00587 0.00464 -0.00152 181 3PX -0.03367 -0.00485 0.00619 -0.01449 -0.03489 182 3PY -0.01781 -0.00060 -0.00559 -0.01529 -0.02050 183 3PZ 0.00989 0.00307 -0.00722 -0.00111 0.00685 184 4XX 0.00314 0.00064 -0.00001 0.00107 0.00210 185 4YY -0.00242 -0.00028 -0.00044 -0.00124 -0.00213 186 4ZZ -0.00037 0.00024 0.00061 -0.00001 -0.00047 187 4XY 0.00067 0.00015 -0.00034 0.00001 0.00041 188 4XZ 0.00048 0.00010 -0.00041 -0.00003 0.00051 189 4YZ 0.00089 0.00007 0.00006 0.00071 0.00107 26 27 28 29 30 26 3PZ 0.05806 27 4XX -0.00273 0.00110 28 4YY -0.00047 0.00023 0.00073 29 4ZZ 0.00303 -0.00055 0.00012 0.00115 30 4XY 0.00263 -0.00017 0.00011 0.00029 0.00070 31 4XZ 0.00013 0.00015 0.00002 -0.00006 -0.00039 32 4YZ -0.00047 -0.00021 0.00013 0.00010 0.00002 33 4 H 1S -0.03855 0.00567 -0.00203 -0.00398 -0.00815 34 2S -0.02569 0.00600 0.00088 -0.00348 -0.00608 35 5 C 1S -0.01369 0.00297 0.00227 -0.00698 -0.00043 36 2S 0.04243 -0.00672 -0.00499 0.01226 0.00120 37 2PX -0.00475 0.00035 -0.00063 0.00110 -0.00042 38 2PY -0.01073 0.00035 0.00125 0.00003 -0.00055 39 2PZ -0.09233 0.01109 0.00696 -0.00598 -0.00204 40 3S 0.01715 -0.00851 -0.00356 0.01149 0.00212 41 3PX -0.01293 -0.00041 -0.00020 -0.00085 -0.00078 42 3PY -0.00229 -0.00037 0.00082 0.00057 -0.00081 43 3PZ -0.01732 0.00483 0.00164 -0.00273 -0.00050 44 4XX -0.00483 0.00033 0.00033 -0.00011 -0.00007 45 4YY -0.00164 0.00033 0.00030 -0.00045 0.00002 46 4ZZ 0.00273 -0.00011 -0.00045 -0.00015 -0.00013 47 4XY 0.00050 -0.00007 0.00002 -0.00013 0.00000 48 4XZ 0.00016 -0.00003 0.00010 0.00006 -0.00026 49 4YZ -0.00185 -0.00030 0.00007 0.00013 -0.00017 50 6 H 1S -0.01990 0.00087 0.00081 0.00187 0.00003 51 2S -0.03591 0.00200 0.00147 -0.00152 -0.00047 52 7 C 1S 0.00504 -0.00001 -0.00014 -0.00100 0.00027 53 2S -0.01555 -0.00008 0.00036 0.00208 -0.00062 54 2PX -0.01168 -0.00258 0.00088 -0.00262 0.00005 55 2PY -0.01319 -0.00204 0.00090 0.00238 -0.00203 56 2PZ 0.04883 0.00059 -0.00028 -0.00429 0.00086 57 3S -0.01195 0.00061 0.00071 0.00177 -0.00094 58 3PX -0.00760 -0.00243 0.00014 0.00025 0.00025 59 3PY -0.02142 -0.00192 0.00118 0.00133 -0.00233 60 3PZ 0.00733 -0.00061 0.00002 -0.00120 0.00008 61 4XX -0.00134 0.00009 0.00002 0.00017 0.00001 62 4YY -0.00178 0.00001 0.00010 -0.00014 -0.00002 63 4ZZ 0.00506 -0.00025 -0.00018 -0.00003 0.00012 64 4XY 0.00078 0.00001 -0.00005 -0.00008 0.00007 65 4XZ 0.00249 -0.00028 -0.00020 0.00038 0.00005 66 4YZ -0.00021 -0.00001 0.00005 -0.00007 -0.00005 67 8 H 1S 0.03275 -0.00063 -0.00046 -0.00128 0.00045 68 2S 0.04660 -0.00081 -0.00112 -0.00111 0.00118 69 9 C 1S 0.00348 0.00006 -0.00035 -0.00016 0.00011 70 2S -0.00517 -0.00012 0.00054 0.00029 -0.00015 71 2PX 0.02513 -0.00025 -0.00076 0.00088 0.00048 72 2PY -0.01161 0.00036 0.00036 -0.00029 0.00019 73 2PZ -0.00780 0.00130 0.00008 -0.00184 -0.00036 74 3S -0.02380 -0.00190 0.00171 0.00200 -0.00127 75 3PX 0.01506 0.00022 -0.00046 0.00037 0.00036 76 3PY -0.01073 0.00053 0.00035 -0.00052 0.00016 77 3PZ 0.00107 0.00173 -0.00007 -0.00223 -0.00043 78 4XX 0.00059 0.00008 -0.00007 0.00003 0.00004 79 4YY -0.00205 -0.00005 0.00006 0.00001 -0.00007 80 4ZZ 0.00180 0.00003 0.00000 -0.00009 0.00001 81 4XY 0.00124 0.00002 -0.00001 -0.00004 0.00002 82 4XZ 0.00139 0.00011 0.00005 -0.00002 -0.00013 83 4YZ -0.00012 -0.00016 -0.00001 0.00007 0.00014 84 10 H 1S 0.01296 0.00061 -0.00017 0.00009 0.00007 85 2S 0.01710 0.00099 -0.00038 -0.00011 0.00015 86 11 H 1S -0.00497 0.00005 0.00027 -0.00023 -0.00071 87 2S -0.00938 0.00039 0.00023 -0.00044 -0.00074 88 12 C 1S -0.00522 -0.00123 -0.00080 0.00084 0.00097 89 2S 0.00969 0.00202 0.00130 -0.00166 -0.00212 90 2PX -0.03845 -0.00489 -0.00258 0.00318 0.00494 91 2PY 0.01513 0.00498 0.00055 -0.00297 -0.00441 92 2PZ 0.00586 -0.00142 -0.00089 0.00122 0.00173 93 3S 0.02283 0.00425 0.00150 -0.00463 -0.00276 94 3PX -0.01771 -0.00200 -0.00143 0.00177 0.00265 95 3PY 0.00355 0.00267 0.00067 -0.00173 -0.00257 96 3PZ 0.00722 -0.00012 -0.00085 -0.00016 0.00113 97 4XX -0.00314 -0.00016 -0.00011 -0.00012 -0.00023 98 4YY 0.00178 0.00034 -0.00001 -0.00013 0.00028 99 4ZZ 0.00013 -0.00027 0.00005 0.00035 0.00006 100 4XY -0.00100 -0.00033 0.00005 0.00025 0.00020 101 4XZ 0.00167 0.00005 0.00009 0.00006 -0.00018 102 4YZ -0.00105 -0.00007 -0.00001 -0.00008 0.00010 103 13 H 1S -0.02578 -0.00164 -0.00086 0.00025 0.00061 104 2S -0.03337 -0.00286 -0.00103 0.00042 0.00015 105 14 H 1S 0.00227 -0.00025 0.00050 0.00001 0.00152 106 2S 0.00082 0.00050 0.00001 0.00008 0.00261 107 15 C 1S 0.00022 -0.00012 -0.00009 0.00002 -0.00017 108 2S -0.00173 0.00036 0.00005 -0.00008 0.00037 109 2PX -0.00161 0.00003 -0.00037 -0.00024 0.00002 110 2PY 0.00230 -0.00074 -0.00001 -0.00020 -0.00031 111 2PZ -0.00236 -0.00073 0.00017 -0.00003 -0.00048 112 3S -0.00196 0.00060 0.00004 -0.00007 0.00059 113 3PX -0.00216 0.00071 -0.00023 0.00008 0.00021 114 3PY -0.00139 -0.00013 -0.00007 0.00005 0.00012 115 3PZ -0.00366 -0.00077 0.00030 0.00019 -0.00051 116 4XX -0.00003 0.00007 0.00000 0.00006 0.00000 117 4YY 0.00034 -0.00019 0.00007 -0.00006 -0.00005 118 4ZZ -0.00009 0.00006 -0.00007 0.00001 0.00003 119 4XY 0.00035 -0.00016 0.00000 -0.00009 -0.00003 120 4XZ 0.00034 -0.00013 0.00005 -0.00002 -0.00003 121 4YZ 0.00002 -0.00007 0.00005 0.00001 -0.00002 122 16 C 1S 0.00000 0.00004 -0.00013 -0.00010 -0.00007 123 2S -0.00211 -0.00016 0.00020 0.00011 0.00010 124 2PX 0.02405 -0.00058 -0.00057 0.00016 -0.00087 125 2PY 0.02337 -0.00074 -0.00029 0.00035 -0.00113 126 2PZ -0.00347 0.00118 -0.00023 -0.00051 0.00026 127 3S -0.00756 -0.00033 0.00058 0.00130 0.00070 128 3PX 0.01208 -0.00040 -0.00055 -0.00012 -0.00058 129 3PY 0.02274 -0.00036 -0.00019 0.00030 -0.00039 130 3PZ -0.00859 0.00039 0.00002 -0.00056 -0.00028 131 4XX 0.00042 -0.00006 -0.00004 -0.00003 -0.00005 132 4YY -0.00065 0.00008 0.00000 0.00004 -0.00003 133 4ZZ 0.00041 0.00000 0.00001 0.00000 0.00003 134 4XY -0.00065 -0.00007 0.00002 0.00006 -0.00005 135 4XZ 0.00063 0.00020 -0.00004 -0.00008 0.00021 136 4YZ 0.00024 0.00023 -0.00005 -0.00008 0.00019 137 17 C 1S 0.00355 -0.00079 -0.00073 -0.00019 -0.00042 138 2S -0.00374 0.00054 0.00068 -0.00014 0.00088 139 2PX -0.00870 -0.00331 0.00027 0.00171 -0.00410 140 2PY -0.00268 -0.00379 0.00075 0.00203 -0.00371 141 2PZ 0.00680 -0.00138 -0.00005 0.00055 -0.00057 142 3S -0.00412 0.00223 0.00014 -0.00167 0.00138 143 3PX -0.00167 -0.00202 0.00049 0.00116 -0.00261 144 3PY -0.00352 -0.00275 -0.00002 0.00135 -0.00247 145 3PZ -0.00221 -0.00112 -0.00001 -0.00028 -0.00125 146 4XX 0.00033 -0.00020 0.00003 -0.00005 -0.00007 147 4YY 0.00031 0.00034 -0.00008 0.00002 0.00009 148 4ZZ -0.00011 -0.00010 0.00000 0.00008 -0.00003 149 4XY 0.00108 0.00024 -0.00014 -0.00004 0.00012 150 4XZ 0.00177 -0.00005 -0.00004 -0.00001 0.00003 151 4YZ 0.00142 -0.00001 -0.00001 0.00003 0.00001 152 18 H 1S 0.00194 -0.00097 0.00009 -0.00041 -0.00031 153 2S 0.00600 -0.00197 0.00027 -0.00060 -0.00088 154 19 H 1S 0.00786 0.00053 -0.00030 -0.00033 0.00031 155 2S 0.01640 0.00087 -0.00041 -0.00052 0.00077 156 20 H 1S -0.01074 -0.00076 0.00048 0.00024 -0.00097 157 2S -0.01380 -0.00211 0.00043 0.00047 -0.00166 158 21 H 1S -0.00032 0.00050 0.00017 0.00029 0.00018 159 2S -0.00104 0.00117 0.00001 0.00042 0.00014 160 22 O 1S -0.00117 0.00067 0.00003 0.00028 0.00018 161 2S 0.00105 -0.00127 0.00029 -0.00039 -0.00032 162 2PX -0.01535 0.00451 -0.00110 0.00148 0.00090 163 2PY -0.00431 0.00346 -0.00189 0.00082 0.00084 164 2PZ -0.00433 0.00045 0.00082 0.00040 0.00034 165 3S 0.00177 -0.00241 0.00056 -0.00028 -0.00121 166 3PX -0.01008 0.00364 -0.00086 0.00085 0.00098 167 3PY -0.00418 0.00271 -0.00131 0.00044 0.00093 168 3PZ -0.00375 0.00014 0.00067 0.00032 0.00014 169 4XX -0.00060 0.00005 -0.00004 0.00006 -0.00009 170 4YY 0.00041 0.00012 -0.00003 -0.00010 0.00017 171 4ZZ -0.00035 0.00001 0.00004 0.00003 0.00002 172 4XY 0.00029 0.00007 -0.00007 -0.00002 0.00004 173 4XZ -0.00048 0.00013 -0.00002 0.00009 -0.00001 174 4YZ -0.00034 0.00014 -0.00009 0.00003 0.00003 175 23 O 1S 0.00011 -0.00009 0.00009 0.00005 0.00001 176 2S 0.00105 0.00025 -0.00030 -0.00012 0.00006 177 2PX 0.00042 0.00152 0.00015 0.00070 0.00058 178 2PY -0.00218 0.00045 -0.00010 0.00069 0.00034 179 2PZ 0.00103 -0.00042 0.00007 0.00036 -0.00013 180 3S -0.00014 0.00027 -0.00071 -0.00058 0.00001 181 3PX -0.00287 0.00104 0.00016 0.00043 0.00047 182 3PY -0.00226 0.00055 0.00000 0.00055 0.00044 183 3PZ 0.00142 -0.00036 0.00011 0.00039 -0.00009 184 4XX 0.00084 0.00005 -0.00001 0.00005 0.00001 185 4YY -0.00082 -0.00003 0.00003 0.00000 0.00001 186 4ZZ 0.00010 0.00003 0.00001 0.00000 0.00003 187 4XY -0.00016 -0.00003 0.00000 0.00001 0.00000 188 4XZ -0.00018 -0.00001 -0.00001 -0.00004 0.00002 189 4YZ 0.00008 -0.00004 0.00001 -0.00002 -0.00001 31 32 33 34 35 31 4XZ 0.00134 32 4YZ -0.00032 0.00077 33 4 H 1S 0.01198 -0.00596 0.21724 34 2S 0.01152 -0.00552 0.17508 0.16428 35 5 C 1S 0.00025 -0.00005 0.01228 0.01413 2.05282 36 2S 0.00026 0.00010 -0.02561 -0.02480 -0.06255 37 2PX 0.01310 -0.00048 0.02280 0.04848 0.00131 38 2PY -0.00001 0.01330 -0.00302 -0.01688 0.00140 39 2PZ -0.00122 -0.00062 0.04307 0.08410 -0.00096 40 3S -0.00433 0.00173 -0.06018 -0.06560 -0.15830 41 3PX 0.00298 0.00254 -0.00236 -0.00209 0.00982 42 3PY 0.00212 0.00840 0.00165 -0.00207 -0.00113 43 3PZ 0.00016 -0.00185 0.01990 0.03591 -0.00251 44 4XX 0.00003 0.00030 0.00087 0.00200 -0.01781 45 4YY -0.00010 -0.00007 0.00081 0.00147 -0.01240 46 4ZZ -0.00006 -0.00013 0.00187 -0.00152 -0.01693 47 4XY 0.00026 0.00017 0.00003 -0.00047 0.00350 48 4XZ 0.00091 -0.00044 0.00776 0.00806 0.00175 49 4YZ -0.00044 0.00034 -0.00413 -0.00450 -0.00134 50 6 H 1S -0.00776 0.00413 -0.02200 -0.02493 -0.06047 51 2S -0.00806 0.00450 -0.02493 -0.03127 -0.01307 52 7 C 1S -0.00211 0.00018 -0.00745 -0.01207 0.01820 53 2S 0.00444 -0.00030 0.01733 0.02472 -0.03387 54 2PX -0.00605 0.00719 -0.03355 -0.06995 0.06920 55 2PY 0.00466 0.00905 -0.00072 -0.00396 -0.01248 56 2PZ -0.00633 -0.00091 -0.01537 -0.03065 0.03914 57 3S 0.00699 -0.00034 0.03976 0.04600 -0.01204 58 3PX -0.00245 0.00475 -0.02891 -0.04555 0.01450 59 3PY 0.00236 0.00702 -0.00069 -0.00681 0.00123 60 3PZ -0.00322 -0.00063 -0.00619 -0.01435 0.01123 61 4XX -0.00012 -0.00023 0.00052 0.00154 -0.00434 62 4YY -0.00016 0.00025 -0.00008 -0.00094 0.00275 63 4ZZ -0.00015 0.00002 -0.00253 -0.00366 0.00162 64 4XY -0.00009 -0.00047 0.00007 0.00002 0.00133 65 4XZ 0.00029 -0.00009 -0.00104 -0.00036 -0.00435 66 4YZ -0.00015 -0.00017 0.00010 0.00001 0.00115 67 8 H 1S -0.00187 -0.00001 -0.00954 -0.01804 0.01202 68 2S -0.00241 -0.00060 -0.02017 -0.02680 0.01331 69 9 C 1S 0.00014 -0.00019 -0.00076 -0.00031 -0.00306 70 2S -0.00067 0.00042 0.00121 0.00002 0.00645 71 2PX 0.00095 -0.00074 -0.00145 0.00429 -0.01299 72 2PY -0.00117 -0.00099 0.00236 -0.00181 0.00664 73 2PZ -0.00007 0.00100 -0.00106 -0.00123 0.00144 74 3S -0.00103 0.00316 0.00394 0.00086 0.00807 75 3PX 0.00098 -0.00025 0.00072 0.00433 -0.00772 76 3PY -0.00135 -0.00054 0.00101 -0.00221 0.00507 77 3PZ -0.00022 0.00070 -0.00013 0.00083 0.00350 78 4XX 0.00011 -0.00040 0.00081 0.00187 -0.00193 79 4YY 0.00011 0.00043 -0.00012 -0.00076 0.00040 80 4ZZ -0.00010 -0.00006 -0.00007 -0.00031 0.00066 81 4XY -0.00009 0.00000 -0.00019 -0.00024 0.00028 82 4XZ 0.00019 0.00006 0.00072 0.00174 -0.00043 83 4YZ -0.00020 -0.00004 -0.00086 -0.00188 0.00036 84 10 H 1S 0.00062 -0.00118 0.00337 0.00973 -0.00765 85 2S 0.00105 -0.00307 0.00687 0.01666 -0.01117 86 11 H 1S 0.00073 0.00205 -0.00040 0.00019 0.00146 87 2S 0.00096 0.00214 0.00029 -0.00060 0.00149 88 12 C 1S -0.00088 -0.00009 -0.00724 -0.00969 -0.00268 89 2S 0.00188 0.00010 0.01592 0.02215 0.00477 90 2PX -0.00269 -0.00066 -0.02600 -0.05317 -0.00545 91 2PY 0.00293 0.00083 0.02366 0.04596 0.00575 92 2PZ -0.00217 -0.00141 -0.01142 -0.01668 0.00391 93 3S 0.00347 -0.00151 0.04112 0.05161 0.01276 94 3PX -0.00177 0.00006 -0.01728 -0.03123 -0.00300 95 3PY 0.00249 -0.00010 0.02444 0.03546 0.00401 96 3PZ -0.00223 -0.00119 -0.01411 -0.01672 0.00322 97 4XX -0.00020 0.00026 -0.00217 -0.00316 -0.00007 98 4YY 0.00002 -0.00024 0.00073 0.00122 -0.00003 99 4ZZ -0.00004 0.00006 0.00006 -0.00009 -0.00013 100 4XY 0.00006 -0.00008 0.00043 -0.00063 -0.00034 101 4XZ 0.00002 0.00005 0.00069 0.00166 -0.00016 102 4YZ -0.00004 -0.00006 -0.00056 -0.00134 0.00012 103 13 H 1S -0.00052 0.00075 -0.00920 -0.02129 -0.00055 104 2S -0.00176 0.00152 -0.02202 -0.03594 -0.00112 105 14 H 1S -0.00018 -0.00095 0.00019 -0.00468 -0.00129 106 2S -0.00057 -0.00209 0.00013 -0.00455 -0.00201 107 15 C 1S 0.00003 0.00007 -0.00011 0.00008 -0.00021 108 2S -0.00012 -0.00038 -0.00046 -0.00106 0.00045 109 2PX 0.00005 0.00004 0.00164 -0.00139 -0.00044 110 2PY -0.00002 0.00013 -0.00046 0.00132 -0.00019 111 2PZ 0.00029 0.00085 -0.00125 -0.00019 0.00002 112 3S -0.00008 -0.00040 0.00060 -0.00064 0.00163 113 3PX 0.00012 -0.00007 0.00340 0.00047 -0.00020 114 3PY -0.00037 -0.00075 -0.00267 -0.00264 -0.00074 115 3PZ 0.00010 0.00114 -0.00270 -0.00379 -0.00013 116 4XX 0.00002 0.00001 0.00009 -0.00007 -0.00004 117 4YY -0.00002 0.00006 -0.00036 -0.00001 -0.00009 118 4ZZ 0.00001 -0.00001 0.00005 -0.00008 0.00010 119 4XY -0.00001 0.00003 -0.00029 0.00016 -0.00017 120 4XZ 0.00003 0.00014 -0.00048 0.00036 0.00001 121 4YZ 0.00002 0.00009 -0.00016 -0.00016 0.00002 122 16 C 1S -0.00005 0.00000 0.00002 -0.00006 -0.00147 123 2S -0.00032 -0.00028 -0.00081 -0.00124 0.00106 124 2PX -0.00003 -0.00046 0.00024 0.00694 -0.00469 125 2PY -0.00001 0.00042 -0.00140 0.00782 -0.00434 126 2PZ -0.00007 -0.00071 0.00105 0.00046 0.00049 127 3S 0.00103 -0.00078 0.00819 0.01022 0.00628 128 3PX -0.00087 0.00021 -0.00481 -0.00221 -0.00700 129 3PY 0.00091 0.00031 0.00087 0.00998 -0.00386 130 3PZ -0.00071 0.00069 -0.00425 -0.00992 0.00121 131 4XX 0.00001 0.00002 -0.00010 0.00003 -0.00095 132 4YY 0.00005 0.00016 0.00001 -0.00018 -0.00017 133 4ZZ -0.00004 -0.00008 0.00001 -0.00014 -0.00029 134 4XY 0.00011 0.00031 -0.00019 -0.00060 -0.00034 135 4XZ -0.00004 -0.00030 0.00037 0.00057 -0.00007 136 4YZ -0.00002 -0.00031 0.00040 0.00092 0.00007 137 17 C 1S 0.00008 0.00064 -0.00021 -0.00032 -0.00081 138 2S -0.00014 -0.00110 0.00179 0.00115 0.00108 139 2PX 0.00075 0.00453 -0.00415 -0.00745 -0.00256 140 2PY 0.00084 0.00483 -0.00449 -0.01194 -0.00283 141 2PZ 0.00005 0.00092 -0.00132 -0.00115 0.00030 142 3S -0.00157 -0.00139 -0.00487 -0.00909 0.00323 143 3PX 0.00142 0.00254 0.00468 0.00449 -0.00133 144 3PY -0.00006 0.00429 -0.01026 -0.01681 -0.00175 145 3PZ -0.00037 0.00220 -0.00725 -0.01081 0.00071 146 4XX 0.00003 0.00016 -0.00042 0.00006 -0.00033 147 4YY 0.00004 -0.00016 0.00094 0.00039 -0.00011 148 4ZZ -0.00002 0.00001 -0.00008 -0.00004 -0.00013 149 4XY 0.00001 -0.00009 0.00034 0.00061 -0.00001 150 4XZ -0.00003 -0.00005 -0.00014 0.00044 -0.00005 151 4YZ -0.00002 -0.00002 0.00001 0.00063 -0.00019 152 18 H 1S -0.00007 0.00025 -0.00125 0.00030 -0.00043 153 2S 0.00011 0.00113 -0.00258 0.00182 -0.00064 154 19 H 1S -0.00024 -0.00141 0.00125 0.00342 -0.00109 155 2S 0.00015 -0.00233 0.00406 0.00957 -0.00149 156 20 H 1S 0.00011 0.00114 -0.00203 -0.00328 -0.00026 157 2S -0.00013 0.00285 -0.00887 -0.01223 -0.00046 158 21 H 1S 0.00001 -0.00017 0.00014 0.00040 0.00050 159 2S 0.00039 0.00023 0.00522 0.00336 0.00031 160 22 O 1S -0.00005 -0.00020 0.00130 -0.00057 0.00017 161 2S -0.00006 0.00052 -0.00406 -0.00093 0.00030 162 2PX 0.00001 -0.00238 0.01335 -0.00827 0.00117 163 2PY -0.00022 -0.00192 0.00787 -0.00138 0.00062 164 2PZ 0.00009 0.00018 0.00129 -0.00569 0.00034 165 3S 0.00080 0.00047 0.00047 0.00859 -0.00277 166 3PX 0.00000 -0.00237 0.01085 -0.00333 0.00122 167 3PY -0.00048 -0.00152 0.00364 -0.00378 0.00096 168 3PZ 0.00010 -0.00013 0.00134 -0.00262 -0.00088 169 4XX 0.00001 0.00013 0.00005 -0.00066 0.00034 170 4YY -0.00007 -0.00017 -0.00012 0.00019 0.00038 171 4ZZ -0.00007 0.00003 -0.00052 -0.00103 0.00014 172 4XY 0.00001 -0.00003 0.00039 0.00027 0.00003 173 4XZ 0.00001 -0.00005 0.00060 -0.00033 0.00007 174 4YZ -0.00004 -0.00008 0.00015 -0.00023 0.00004 175 23 O 1S 0.00016 0.00039 -0.00024 -0.00051 -0.00016 176 2S -0.00021 -0.00091 0.00104 0.00232 0.00099 177 2PX 0.00064 0.00076 0.00078 0.00436 0.00063 178 2PY 0.00087 0.00128 0.00036 -0.00181 -0.00076 179 2PZ 0.00017 0.00035 0.00029 -0.00247 -0.00049 180 3S -0.00139 -0.00184 -0.00178 -0.00258 -0.00251 181 3PX 0.00035 0.00052 0.00012 0.00156 0.00023 182 3PY 0.00081 0.00063 0.00173 0.00069 0.00043 183 3PZ 0.00040 0.00066 0.00055 -0.00096 0.00028 184 4XX 0.00007 0.00003 0.00016 0.00056 -0.00011 185 4YY 0.00004 0.00005 0.00000 -0.00020 0.00010 186 4ZZ 0.00002 -0.00008 0.00012 0.00029 -0.00004 187 4XY 0.00004 0.00012 -0.00005 -0.00015 -0.00013 188 4XZ -0.00002 -0.00008 0.00007 -0.00010 0.00002 189 4YZ -0.00004 -0.00002 -0.00010 -0.00003 0.00000 36 37 38 39 40 36 2S 0.32755 37 2PX 0.00543 0.40211 38 2PY -0.00251 -0.03125 0.35515 39 2PZ -0.00036 0.00023 -0.00138 0.41443 40 3S 0.24228 -0.04226 -0.00292 -0.01317 0.23665 41 3PX -0.03047 0.12272 0.04208 -0.01216 -0.02201 42 3PY 0.00315 0.03527 0.21932 -0.01073 -0.00653 43 3PZ 0.01345 -0.00083 -0.02696 0.13648 -0.00804 44 4XX -0.00166 0.00166 0.00664 0.01342 0.00017 45 4YY -0.01304 -0.00347 -0.00071 0.00285 -0.00857 46 4ZZ -0.00310 -0.00403 -0.00128 -0.01322 -0.00280 47 4XY -0.00743 0.00687 0.00287 -0.00739 -0.00603 48 4XZ -0.00281 0.01435 -0.00873 -0.00073 -0.00534 49 4YZ 0.00254 -0.00728 0.00125 0.00159 0.00508 50 6 H 1S 0.11438 -0.20428 0.10770 0.13133 0.11162 51 2S 0.02614 -0.18743 0.10364 0.11575 0.05136 52 7 C 1S -0.03656 -0.07344 0.01017 -0.03660 0.00947 53 2S 0.06338 0.14774 -0.01982 0.07636 0.01598 54 2PX -0.14401 -0.18244 0.15744 -0.15689 -0.06288 55 2PY 0.02889 0.12423 0.18248 0.00837 0.01394 56 2PZ -0.07809 -0.15363 -0.00826 -0.05066 -0.09103 57 3S 0.03990 0.16228 -0.00231 0.05279 -0.02058 58 3PX -0.03845 -0.04941 0.08770 -0.07191 -0.00407 59 3PY -0.00105 0.05751 0.13404 -0.00031 0.00533 60 3PZ -0.02913 -0.06277 -0.01794 -0.00610 -0.01666 61 4XX 0.00759 -0.00395 -0.00511 0.00900 0.00806 62 4YY -0.00570 -0.00709 0.00647 -0.00276 -0.00163 63 4ZZ -0.00337 -0.00173 0.00018 -0.01232 -0.00546 64 4XY -0.00236 -0.00221 -0.01199 -0.00174 -0.00125 65 4XZ 0.00871 0.00980 -0.00393 -0.00305 0.00542 66 4YZ -0.00233 -0.00387 -0.00459 0.00024 -0.00182 67 8 H 1S -0.02505 -0.02659 -0.00096 -0.03529 -0.05395 68 2S -0.02557 -0.04540 -0.00975 -0.07177 -0.05132 69 9 C 1S 0.00583 0.01006 -0.00800 0.00176 0.00444 70 2S -0.01548 -0.02653 0.01868 -0.00611 -0.01031 71 2PX 0.03365 0.03950 -0.02311 0.01220 0.02963 72 2PY -0.01796 -0.04034 -0.01459 -0.00155 0.01306 73 2PZ -0.00334 -0.00504 0.00706 0.00385 0.01033 74 3S -0.01543 -0.03254 0.07165 0.00865 0.01325 75 3PX 0.01717 0.02931 -0.00500 0.00144 0.00547 76 3PY -0.01254 -0.03982 -0.00725 0.01112 0.00855 77 3PZ -0.00783 -0.01673 0.01742 0.00438 -0.00847 78 4XX 0.00383 0.00456 -0.00968 0.00408 0.00336 79 4YY -0.00111 0.00240 0.00869 -0.00081 -0.00076 80 4ZZ -0.00161 -0.00373 0.00031 -0.00172 -0.00258 81 4XY -0.00057 -0.00335 0.00042 -0.00099 -0.00060 82 4XZ 0.00131 0.00275 0.00132 0.00070 0.00064 83 4YZ -0.00095 -0.00273 -0.00075 -0.00158 0.00144 84 10 H 1S 0.01861 0.01740 -0.02816 0.01506 0.02092 85 2S 0.02682 0.02835 -0.07206 0.02254 0.02508 86 11 H 1S -0.00211 0.01315 0.03905 -0.00246 -0.01502 87 2S -0.00233 0.01424 0.03687 0.00133 -0.01376 88 12 C 1S 0.00518 0.00385 -0.00449 -0.00369 0.01311 89 2S -0.00902 -0.00530 0.01318 0.00692 -0.02268 90 2PX 0.01011 -0.00079 -0.01766 -0.01848 0.04682 91 2PY -0.00901 -0.00024 0.01475 0.01711 -0.06530 92 2PZ -0.00924 -0.02808 -0.01091 -0.01170 -0.01718 93 3S -0.02471 -0.02149 0.01193 0.02743 -0.06191 94 3PX 0.00543 0.00024 0.00005 -0.01411 0.02411 95 3PY -0.00652 0.00156 0.00232 0.02113 -0.03593 96 3PZ -0.00783 -0.02812 -0.02236 -0.00754 -0.01389 97 4XX -0.00015 0.00056 -0.00005 0.00125 0.00166 98 4YY 0.00016 -0.00004 -0.00104 0.00096 -0.00046 99 4ZZ 0.00028 -0.00034 0.00171 -0.00189 0.00085 100 4XY 0.00061 -0.00051 -0.00073 -0.00126 0.00292 101 4XZ 0.00069 0.00099 -0.00022 0.00093 0.00025 102 4YZ -0.00054 -0.00079 -0.00063 0.00033 0.00174 103 13 H 1S 0.00024 0.00167 0.00220 -0.00239 0.01612 104 2S 0.00004 -0.00328 -0.00425 -0.00404 0.02477 105 14 H 1S 0.00194 0.00058 -0.00672 0.00025 0.02356 106 2S 0.00358 -0.00549 -0.02593 0.00482 0.02297 107 15 C 1S 0.00037 0.00130 0.00255 -0.00074 0.00095 108 2S -0.00093 -0.00345 -0.01070 0.00231 0.00127 109 2PX -0.00038 -0.00103 0.00406 0.00065 0.00741 110 2PY -0.00090 -0.00043 0.00183 -0.00183 -0.00187 111 2PZ 0.00104 0.00513 0.01263 -0.00063 0.00091 112 3S -0.00175 -0.00527 -0.00663 0.00143 0.00125 113 3PX 0.00051 -0.00296 0.00432 0.00234 -0.00190 114 3PY 0.00010 -0.00664 -0.02493 0.00074 -0.00035 115 3PZ 0.00005 0.00358 0.01589 -0.00148 0.00330 116 4XX 0.00045 0.00036 0.00040 -0.00004 -0.00114 117 4YY -0.00044 0.00041 0.00043 -0.00025 0.00161 118 4ZZ 0.00015 0.00017 0.00024 0.00000 -0.00058 119 4XY -0.00039 0.00030 0.00042 -0.00028 0.00144 120 4XZ 0.00058 0.00072 0.00206 0.00005 -0.00193 121 4YZ 0.00011 0.00047 0.00119 -0.00009 -0.00034 122 16 C 1S 0.00122 0.00342 0.00411 -0.00076 0.00181 123 2S -0.00455 -0.01439 -0.01445 0.00061 -0.00137 124 2PX 0.01528 0.01565 0.00156 -0.00046 -0.00469 125 2PY 0.01455 0.02131 0.01846 -0.00451 -0.02215 126 2PZ -0.00143 -0.00218 -0.00663 0.00325 0.01124 127 3S 0.00377 0.00712 -0.02070 0.00930 0.00523 128 3PX 0.00537 -0.00169 0.00982 -0.00210 -0.00405 129 3PY 0.01647 0.03439 0.02051 -0.00477 -0.01597 130 3PZ -0.01053 -0.01736 0.00788 -0.00273 -0.00057 131 4XX 0.00042 0.00156 0.00117 -0.00018 0.00264 132 4YY 0.00025 0.00053 0.00359 -0.00040 -0.00201 133 4ZZ -0.00008 -0.00138 -0.00185 -0.00028 -0.00025 134 4XY 0.00041 0.00303 0.00639 -0.00051 -0.00013 135 4XZ 0.00025 -0.00227 -0.00503 0.00085 0.00005 136 4YZ 0.00026 -0.00182 -0.00515 0.00109 -0.00148 137 17 C 1S 0.00203 0.00592 0.00961 -0.00215 0.00054 138 2S -0.00181 -0.01178 -0.02495 0.00412 0.00015 139 2PX 0.00486 0.03684 0.07391 -0.01329 0.01086 140 2PY 0.00628 0.04182 0.07963 -0.01586 0.01600 141 2PZ -0.00018 0.00047 0.00869 -0.00475 -0.01387 142 3S -0.01718 -0.04043 -0.02581 0.00651 -0.01584 143 3PX 0.00757 0.03447 0.04356 -0.00501 0.00497 144 3PY 0.00019 0.03054 0.07630 -0.02020 0.01134 145 3PZ -0.00701 0.00101 0.03392 -0.00774 -0.00543 146 4XX 0.00043 0.00212 0.00323 -0.00056 0.00080 147 4YY 0.00030 -0.00034 -0.00113 0.00025 -0.00046 148 4ZZ 0.00012 -0.00067 -0.00060 -0.00051 0.00001 149 4XY 0.00032 0.00078 0.00079 0.00004 -0.00195 150 4XZ 0.00062 0.00077 -0.00010 0.00000 -0.00064 151 4YZ 0.00064 0.00096 0.00062 -0.00022 -0.00111 152 18 H 1S -0.00224 0.00121 0.00287 -0.00129 0.00699 153 2S -0.00291 0.01122 0.02266 -0.00476 0.01047 154 19 H 1S 0.00302 -0.00499 -0.02316 0.00384 0.00797 155 2S 0.00769 0.00292 -0.03343 0.00294 0.00757 156 20 H 1S -0.00090 0.00642 0.01476 -0.00167 0.00977 157 2S -0.00318 0.01043 0.04093 -0.01070 0.01500 158 21 H 1S 0.00107 -0.00111 -0.00435 0.00073 -0.00791 159 2S 0.00288 0.00046 0.01399 0.00266 -0.01359 160 22 O 1S -0.00032 -0.00055 -0.00064 -0.00007 -0.00149 161 2S -0.00040 0.00034 0.00314 -0.00067 0.00641 162 2PX -0.00069 -0.01573 -0.02970 0.00331 0.01133 163 2PY 0.00051 -0.01189 -0.02005 0.00057 -0.00854 164 2PZ -0.00148 0.00109 -0.00166 0.00222 0.00834 165 3S 0.00563 0.00662 -0.00737 0.00387 0.00587 166 3PX -0.00050 -0.01600 -0.03367 0.00485 0.00619 167 3PY -0.00146 -0.01388 -0.01781 0.00060 -0.00559 168 3PZ 0.00020 -0.00115 -0.00989 0.00307 0.00722 169 4XX -0.00016 0.00098 0.00314 -0.00064 -0.00001 170 4YY -0.00036 -0.00143 -0.00242 0.00028 -0.00044 171 4ZZ -0.00032 -0.00065 -0.00037 -0.00024 0.00061 172 4XY -0.00005 0.00021 0.00067 -0.00015 -0.00034 173 4XZ 0.00007 -0.00010 -0.00048 0.00010 0.00041 174 4YZ -0.00003 -0.00058 -0.00089 0.00007 -0.00006 175 23 O 1S 0.00196 0.00258 0.00628 0.00032 0.00144 176 2S -0.00335 -0.00319 -0.01491 -0.00050 -0.00728 177 2PX 0.01549 -0.00171 0.01404 0.00533 -0.05106 178 2PY 0.01201 0.00916 0.02456 0.00146 -0.02296 179 2PZ 0.00001 0.00456 0.00757 -0.00366 -0.00490 180 3S -0.00868 -0.02601 -0.03777 -0.00003 -0.00296 181 3PX 0.00919 -0.00549 0.00684 0.00427 -0.03327 182 3PY 0.00850 0.00782 0.01225 0.00192 -0.01867 183 3PZ 0.00156 0.01028 0.01627 -0.00301 -0.00434 184 4XX 0.00126 0.00168 0.00155 0.00018 -0.00145 185 4YY -0.00042 0.00040 0.00076 -0.00008 0.00091 186 4ZZ 0.00018 0.00016 -0.00183 0.00015 0.00034 187 4XY 0.00040 0.00094 0.00269 -0.00003 0.00037 188 4XZ -0.00061 -0.00007 -0.00133 -0.00015 0.00217 189 4YZ -0.00055 -0.00059 -0.00050 -0.00025 0.00080 41 42 43 44 45 41 3PX 0.05819 42 3PY 0.04331 0.14681 43 3PZ -0.01311 -0.02135 0.05806 44 4XX 0.00117 0.00369 0.00273 0.00110 45 4YY -0.00024 -0.00095 0.00047 0.00023 0.00073 46 4ZZ -0.00086 -0.00122 -0.00303 -0.00055 0.00012 47 4XY 0.00329 0.00244 -0.00263 -0.00017 0.00011 48 4XZ 0.00261 -0.00323 0.00013 -0.00015 -0.00002 49 4YZ -0.00152 -0.00039 -0.00047 0.00021 -0.00013 50 6 H 1S -0.06087 0.03752 0.03855 0.00567 -0.00203 51 2S -0.04161 0.03642 0.02569 0.00600 0.00088 52 7 C 1S -0.00572 -0.00716 -0.00664 -0.00362 0.00197 53 2S 0.03328 0.00750 0.01372 0.00683 -0.00391 54 2PX -0.01035 0.07217 -0.08828 0.00331 0.00489 55 2PY 0.06023 0.12104 -0.00595 0.00425 -0.00460 56 2PZ -0.05155 -0.02349 0.00956 -0.00905 0.00268 57 3S 0.03123 0.01950 0.00712 0.00650 -0.00338 58 3PX 0.00713 0.04372 -0.04173 0.00262 0.00047 59 3PY 0.03953 0.08766 -0.01720 0.00442 -0.00206 60 3PZ -0.01564 -0.01808 0.00191 -0.00289 0.00127 61 4XX -0.00238 -0.00416 0.00397 0.00016 -0.00013 62 4YY -0.00056 0.00328 -0.00219 0.00007 0.00031 63 4ZZ -0.00071 0.00019 -0.00297 -0.00069 -0.00004 64 4XY -0.00240 -0.00835 0.00080 -0.00040 0.00008 65 4XZ 0.00183 -0.00080 0.00012 -0.00031 -0.00041 66 4YZ -0.00168 -0.00308 -0.00027 -0.00002 0.00014 67 8 H 1S -0.01405 -0.00252 -0.00018 -0.00390 -0.00033 68 2S -0.02118 -0.00957 -0.00649 -0.00647 0.00003 69 9 C 1S 0.00358 -0.00641 0.00522 -0.00123 -0.00080 70 2S -0.00673 0.01376 -0.00969 0.00202 0.00130 71 2PX 0.01133 -0.01983 0.03845 -0.00489 -0.00258 72 2PY 0.00045 -0.02221 -0.01513 0.00498 0.00055 73 2PZ 0.00697 0.00644 0.00586 0.00142 0.00089 74 3S 0.00728 0.04951 -0.02283 0.00425 0.00150 75 3PX 0.00544 -0.00461 0.01771 -0.00200 -0.00143 76 3PY -0.00516 -0.01467 -0.00355 0.00267 0.00067 77 3PZ 0.00016 0.01148 0.00722 0.00012 0.00085 78 4XX 0.00042 -0.00567 0.00314 -0.00016 -0.00011 79 4YY 0.00163 0.00586 -0.00178 0.00034 -0.00001 80 4ZZ -0.00133 -0.00026 -0.00013 -0.00027 0.00005 81 4XY -0.00128 -0.00016 0.00100 -0.00033 0.00005 82 4XZ 0.00106 0.00078 0.00167 -0.00005 -0.00009 83 4YZ 0.00007 -0.00151 -0.00105 0.00007 0.00001 84 10 H 1S 0.00544 -0.01982 0.02578 -0.00164 -0.00086 85 2S 0.00233 -0.04660 0.03337 -0.00286 -0.00103 86 11 H 1S 0.00079 0.03447 -0.00227 -0.00025 0.00050 87 2S 0.00004 0.02833 -0.00082 0.00050 0.00001 88 12 C 1S 0.00236 -0.00380 -0.00348 0.00006 -0.00035 89 2S -0.00299 0.00986 0.00517 -0.00012 0.00054 90 2PX 0.00413 -0.01384 -0.02513 -0.00025 -0.00076 91 2PY -0.01822 0.02459 0.01161 0.00036 0.00036 92 2PZ -0.01600 -0.01252 -0.00780 -0.00130 -0.00008 93 3S -0.01168 0.01100 0.02380 -0.00190 0.00171 94 3PX 0.00320 -0.00260 -0.01506 0.00022 -0.00046 95 3PY -0.01062 0.00871 0.01073 0.00053 0.00035 96 3PZ -0.01567 -0.01969 0.00107 -0.00173 0.00007 97 4XX 0.00151 0.00045 -0.00059 0.00008 -0.00007 98 4YY -0.00065 -0.00163 0.00205 -0.00005 0.00006 99 4ZZ -0.00018 0.00143 -0.00180 0.00003 0.00000 100 4XY 0.00014 -0.00088 -0.00124 0.00002 -0.00001 101 4XZ 0.00026 -0.00013 0.00139 -0.00011 -0.00005 102 4YZ 0.00093 -0.00133 -0.00012 0.00016 0.00001 103 13 H 1S 0.00567 0.00419 -0.01296 0.00061 -0.00017 104 2S 0.00732 -0.00014 -0.01710 0.00099 -0.00038 105 14 H 1S 0.00836 -0.01370 0.00497 0.00005 0.00027 106 2S -0.00074 -0.02956 0.00938 0.00039 0.00023 107 15 C 1S 0.00183 0.00300 -0.00022 -0.00012 -0.00009 108 2S -0.00465 -0.01040 0.00173 0.00036 0.00005 109 2PX 0.00213 0.00285 0.00161 0.00003 -0.00037 110 2PY 0.00312 0.00523 -0.00230 -0.00074 -0.00001 111 2PZ 0.00256 0.00693 -0.00236 0.00073 -0.00017 112 3S -0.00541 -0.00936 0.00196 0.00060 0.00004 113 3PX -0.00404 -0.00054 0.00216 0.00071 -0.00023 114 3PY -0.00728 -0.01784 0.00139 -0.00013 -0.00007 115 3PZ 0.00533 0.00999 -0.00366 0.00077 -0.00030 116 4XX -0.00054 -0.00004 0.00003 0.00007 0.00000 117 4YY 0.00156 0.00123 -0.00034 -0.00019 0.00007 118 4ZZ -0.00036 -0.00008 0.00009 0.00006 -0.00007 119 4XY 0.00147 0.00114 -0.00035 -0.00016 0.00000 120 4XZ -0.00071 0.00131 0.00034 0.00013 -0.00005 121 4YZ 0.00038 0.00088 0.00002 0.00007 -0.00005 122 16 C 1S 0.00327 0.00602 -0.00355 -0.00079 -0.00073 123 2S -0.01038 -0.01485 0.00374 0.00054 0.00068 124 2PX 0.01235 0.01379 0.00870 -0.00331 0.00027 125 2PY 0.00666 0.02983 0.00268 -0.00379 0.00075 126 2PZ -0.00130 -0.01357 0.00680 0.00138 0.00005 127 3S -0.01026 -0.02070 0.00412 0.00223 0.00014 128 3PX 0.00582 0.01373 0.00167 -0.00202 0.00049 129 3PY 0.01177 0.02878 0.00352 -0.00275 -0.00002 130 3PZ -0.00331 -0.00180 -0.00221 0.00112 0.00001 131 4XX 0.00229 0.00164 -0.00033 -0.00020 0.00003 132 4YY -0.00088 0.00155 -0.00031 0.00034 -0.00008 133 4ZZ -0.00057 -0.00116 0.00011 -0.00010 0.00000 134 4XY 0.00204 0.00435 -0.00108 0.00024 -0.00014 135 4XZ -0.00225 -0.00456 0.00177 0.00005 0.00004 136 4YZ -0.00286 -0.00406 0.00142 0.00001 0.00001 137 17 C 1S 0.00510 0.00684 0.00000 0.00004 -0.00013 138 2S -0.00932 -0.01759 0.00211 -0.00016 0.00020 139 2PX 0.03744 0.06698 -0.02405 -0.00058 -0.00057 140 2PY 0.04611 0.06941 -0.02337 -0.00074 -0.00029 141 2PZ 0.00076 0.01266 -0.00347 -0.00118 0.00023 142 3S -0.02020 -0.02582 0.00756 -0.00033 0.00058 143 3PX 0.02568 0.04224 -0.01208 -0.00040 -0.00055 144 3PY 0.03712 0.06200 -0.02274 -0.00036 -0.00019 145 3PZ 0.01206 0.02752 -0.00859 -0.00039 -0.00002 146 4XX 0.00198 0.00298 -0.00042 -0.00006 -0.00004 147 4YY -0.00092 -0.00154 0.00065 0.00008 0.00000 148 4ZZ -0.00063 -0.00039 -0.00041 0.00000 0.00001 149 4XY -0.00062 0.00054 0.00065 -0.00007 0.00002 150 4XZ 0.00050 0.00051 0.00063 -0.00020 0.00004 151 4YZ 0.00013 0.00146 0.00024 -0.00023 0.00005 152 18 H 1S 0.00765 0.00700 -0.00194 -0.00097 0.00009 153 2S 0.02105 0.02740 -0.00600 -0.00197 0.00027 154 19 H 1S -0.00167 -0.01781 0.01074 -0.00076 0.00048 155 2S -0.00012 -0.02038 0.01380 -0.00211 0.00043 156 20 H 1S 0.00834 0.01278 -0.00786 0.00053 -0.00030 157 2S 0.01833 0.03174 -0.01640 0.00087 -0.00041 158 21 H 1S -0.00598 -0.00600 0.00032 0.00050 0.00017 159 2S -0.00646 0.00452 0.00104 0.00117 0.00001 160 22 O 1S -0.00205 -0.00036 -0.00011 -0.00009 0.00009 161 2S 0.00568 0.00155 -0.00105 0.00025 -0.00030 162 2PX -0.01215 -0.03541 -0.00042 0.00152 0.00015 163 2PY -0.01803 -0.02169 0.00218 0.00045 -0.00010 164 2PZ 0.00503 -0.00125 0.00103 0.00042 -0.00007 165 3S 0.00464 -0.00152 0.00014 0.00027 -0.00071 166 3PX -0.01449 -0.03489 0.00287 0.00104 0.00016 167 3PY -0.01529 -0.02050 0.00226 0.00055 0.00000 168 3PZ 0.00111 -0.00685 0.00142 0.00036 -0.00011 169 4XX 0.00107 0.00210 -0.00084 0.00005 -0.00001 170 4YY -0.00124 -0.00213 0.00082 -0.00003 0.00003 171 4ZZ -0.00001 -0.00047 -0.00010 0.00003 0.00001 172 4XY 0.00001 0.00041 0.00016 -0.00003 0.00000 173 4XZ 0.00003 -0.00051 -0.00018 0.00001 0.00001 174 4YZ -0.00071 -0.00107 0.00008 0.00004 -0.00001 175 23 O 1S 0.00120 0.00170 0.00117 0.00067 0.00003 176 2S -0.00429 -0.00502 -0.00105 -0.00127 0.00029 177 2PX -0.03940 -0.00745 0.01535 0.00451 -0.00110 178 2PY -0.01173 0.00607 0.00431 0.00346 -0.00189 179 2PZ 0.00846 0.01113 -0.00433 -0.00045 -0.00082 180 3S -0.00850 -0.01933 -0.00177 -0.00241 0.00056 181 3PX -0.02902 -0.00944 0.01008 0.00364 -0.00086 182 3PY -0.01153 -0.00007 0.00418 0.00271 -0.00131 183 3PZ 0.00898 0.01578 -0.00375 -0.00014 -0.00067 184 4XX -0.00020 0.00106 0.00060 0.00005 -0.00004 185 4YY 0.00044 0.00020 -0.00041 0.00012 -0.00003 186 4ZZ -0.00067 -0.00150 0.00035 0.00001 0.00004 187 4XY 0.00077 0.00183 -0.00029 0.00007 -0.00007 188 4XZ 0.00129 -0.00051 -0.00048 -0.00013 0.00002 189 4YZ 0.00044 0.00012 -0.00034 -0.00014 0.00009 46 47 48 49 50 46 4ZZ 0.00115 47 4XY 0.00029 0.00070 48 4XZ 0.00006 0.00039 0.00134 49 4YZ -0.00010 -0.00002 -0.00032 0.00077 50 6 H 1S -0.00398 -0.00815 -0.01198 0.00596 0.21724 51 2S -0.00348 -0.00608 -0.01152 0.00552 0.17508 52 7 C 1S 0.00121 0.00125 -0.00482 0.00128 0.01303 53 2S -0.00333 -0.00243 0.00896 -0.00250 -0.02811 54 2PX 0.00352 0.00244 -0.00890 0.00434 0.04387 55 2PY -0.00045 0.00985 0.00406 0.00552 -0.00993 56 2PZ 0.01327 0.00317 0.00230 -0.00056 0.00382 57 3S -0.00245 0.00010 0.01073 -0.00289 -0.05137 58 3PX 0.00120 0.00237 -0.00332 0.00337 0.01816 59 3PY -0.00142 0.00561 0.00132 0.00489 0.00537 60 3PZ 0.00390 -0.00002 0.00060 0.00013 0.00706 61 4XX -0.00047 -0.00046 -0.00038 0.00017 0.00659 62 4YY -0.00012 0.00014 -0.00052 0.00022 0.00274 63 4ZZ 0.00096 0.00045 0.00038 -0.00013 -0.00556 64 4XY 0.00026 0.00017 0.00030 0.00009 -0.00402 65 4XZ 0.00008 0.00007 0.00039 -0.00014 -0.00406 66 4YZ 0.00005 -0.00021 0.00005 0.00001 0.00010 67 8 H 1S 0.00812 0.00251 0.00540 -0.00110 -0.02322 68 2S 0.00887 0.00294 0.00316 -0.00127 -0.02780 69 9 C 1S 0.00084 0.00097 0.00088 0.00009 -0.00724 70 2S -0.00166 -0.00212 -0.00188 -0.00010 0.01592 71 2PX 0.00318 0.00494 0.00269 0.00066 -0.02600 72 2PY -0.00297 -0.00441 -0.00293 -0.00083 0.02366 73 2PZ -0.00122 -0.00173 -0.00217 -0.00141 0.01142 74 3S -0.00463 -0.00276 -0.00347 0.00151 0.04112 75 3PX 0.00177 0.00265 0.00177 -0.00006 -0.01728 76 3PY -0.00173 -0.00257 -0.00249 0.00010 0.02444 77 3PZ 0.00016 -0.00113 -0.00223 -0.00119 0.01411 78 4XX -0.00012 -0.00023 0.00020 -0.00026 -0.00217 79 4YY -0.00013 0.00028 -0.00002 0.00024 0.00073 80 4ZZ 0.00035 0.00006 0.00004 -0.00006 0.00006 81 4XY 0.00025 0.00020 -0.00006 0.00008 0.00043 82 4XZ -0.00006 0.00018 0.00002 0.00005 -0.00069 83 4YZ 0.00008 -0.00010 -0.00004 -0.00006 0.00056 84 10 H 1S 0.00025 0.00061 0.00052 -0.00075 -0.00920 85 2S 0.00042 0.00015 0.00176 -0.00152 -0.02202 86 11 H 1S 0.00001 0.00152 0.00018 0.00095 0.00019 87 2S 0.00008 0.00261 0.00057 0.00209 0.00013 88 12 C 1S -0.00016 0.00011 -0.00014 0.00019 -0.00076 89 2S 0.00029 -0.00015 0.00067 -0.00042 0.00121 90 2PX 0.00088 0.00048 -0.00095 0.00074 -0.00145 91 2PY -0.00029 0.00019 0.00117 0.00099 0.00236 92 2PZ 0.00184 0.00036 -0.00007 0.00100 0.00106 93 3S 0.00200 -0.00127 0.00103 -0.00316 0.00394 94 3PX 0.00037 0.00036 -0.00098 0.00025 0.00072 95 3PY -0.00052 0.00016 0.00135 0.00054 0.00101 96 3PZ 0.00223 0.00043 -0.00022 0.00070 0.00013 97 4XX 0.00003 0.00004 -0.00011 0.00040 0.00081 98 4YY 0.00001 -0.00007 -0.00011 -0.00043 -0.00012 99 4ZZ -0.00009 0.00001 0.00010 0.00006 -0.00007 100 4XY -0.00004 0.00002 0.00009 0.00000 -0.00019 101 4XZ 0.00002 0.00013 0.00019 0.00006 -0.00072 102 4YZ -0.00007 -0.00014 -0.00020 -0.00004 0.00086 103 13 H 1S 0.00009 0.00007 -0.00062 0.00118 0.00337 104 2S -0.00011 0.00015 -0.00105 0.00307 0.00687 105 14 H 1S -0.00023 -0.00071 -0.00073 -0.00205 -0.00040 106 2S -0.00044 -0.00074 -0.00096 -0.00214 0.00029 107 15 C 1S 0.00002 -0.00017 -0.00003 -0.00007 -0.00011 108 2S -0.00008 0.00037 0.00012 0.00038 -0.00046 109 2PX -0.00024 0.00002 -0.00005 -0.00004 0.00164 110 2PY -0.00020 -0.00031 0.00002 -0.00013 -0.00046 111 2PZ 0.00003 0.00048 0.00029 0.00085 0.00125 112 3S -0.00007 0.00059 0.00008 0.00040 0.00060 113 3PX 0.00008 0.00021 -0.00012 0.00007 0.00340 114 3PY 0.00005 0.00012 0.00037 0.00075 -0.00267 115 3PZ -0.00019 0.00051 0.00010 0.00114 0.00270 116 4XX 0.00006 0.00000 -0.00002 -0.00001 0.00009 117 4YY -0.00006 -0.00005 0.00002 -0.00006 -0.00036 118 4ZZ 0.00001 0.00003 -0.00001 0.00001 0.00005 119 4XY -0.00009 -0.00003 0.00001 -0.00003 -0.00029 120 4XZ 0.00002 0.00003 0.00003 0.00014 0.00048 121 4YZ -0.00001 0.00002 0.00002 0.00009 0.00016 122 16 C 1S -0.00019 -0.00042 -0.00008 -0.00064 -0.00021 123 2S -0.00014 0.00088 0.00014 0.00110 0.00179 124 2PX 0.00171 -0.00410 -0.00075 -0.00453 -0.00415 125 2PY 0.00203 -0.00371 -0.00084 -0.00483 -0.00449 126 2PZ -0.00055 0.00057 0.00005 0.00092 0.00132 127 3S -0.00167 0.00138 0.00157 0.00139 -0.00487 128 3PX 0.00116 -0.00261 -0.00142 -0.00254 0.00468 129 3PY 0.00135 -0.00247 0.00006 -0.00429 -0.01026 130 3PZ 0.00028 0.00125 -0.00037 0.00220 0.00725 131 4XX -0.00005 -0.00007 -0.00003 -0.00016 -0.00042 132 4YY 0.00002 0.00009 -0.00004 0.00016 0.00094 133 4ZZ 0.00008 -0.00003 0.00002 -0.00001 -0.00008 134 4XY -0.00004 0.00012 -0.00001 0.00009 0.00034 135 4XZ 0.00001 -0.00003 -0.00003 -0.00005 0.00014 136 4YZ -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 137 17 C 1S -0.00010 -0.00007 0.00005 0.00000 0.00002 138 2S 0.00011 0.00010 0.00032 0.00028 -0.00081 139 2PX 0.00016 -0.00087 0.00003 0.00046 0.00024 140 2PY 0.00035 -0.00113 0.00001 -0.00042 -0.00140 141 2PZ 0.00051 -0.00026 -0.00007 -0.00071 -0.00105 142 3S 0.00130 0.00070 -0.00103 0.00078 0.00819 143 3PX -0.00012 -0.00058 0.00087 -0.00021 -0.00481 144 3PY 0.00030 -0.00039 -0.00091 -0.00031 0.00087 145 3PZ 0.00056 0.00028 -0.00071 0.00069 0.00425 146 4XX -0.00003 -0.00005 -0.00001 -0.00002 -0.00010 147 4YY 0.00004 -0.00003 -0.00005 -0.00016 0.00001 148 4ZZ 0.00000 0.00003 0.00004 0.00008 0.00001 149 4XY 0.00006 -0.00005 -0.00011 -0.00031 -0.00019 150 4XZ 0.00008 -0.00021 -0.00004 -0.00030 -0.00037 151 4YZ 0.00008 -0.00019 -0.00002 -0.00031 -0.00040 152 18 H 1S -0.00041 -0.00031 0.00007 -0.00025 -0.00125 153 2S -0.00060 -0.00088 -0.00011 -0.00113 -0.00258 154 19 H 1S 0.00024 -0.00097 -0.00011 -0.00114 -0.00203 155 2S 0.00047 -0.00166 0.00013 -0.00285 -0.00887 156 20 H 1S -0.00033 0.00031 0.00024 0.00141 0.00125 157 2S -0.00052 0.00077 -0.00015 0.00233 0.00406 158 21 H 1S 0.00029 0.00018 -0.00001 0.00017 0.00014 159 2S 0.00042 0.00014 -0.00039 -0.00023 0.00522 160 22 O 1S 0.00005 0.00001 -0.00016 -0.00039 -0.00024 161 2S -0.00012 0.00006 0.00021 0.00091 0.00104 162 2PX 0.00070 0.00058 -0.00064 -0.00076 0.00078 163 2PY 0.00069 0.00034 -0.00087 -0.00128 0.00036 164 2PZ -0.00036 0.00013 0.00017 0.00035 -0.00029 165 3S -0.00058 0.00001 0.00139 0.00184 -0.00178 166 3PX 0.00043 0.00047 -0.00035 -0.00052 0.00012 167 3PY 0.00055 0.00044 -0.00081 -0.00063 0.00173 168 3PZ -0.00039 0.00009 0.00040 0.00066 -0.00055 169 4XX 0.00005 0.00001 -0.00007 -0.00003 0.00016 170 4YY 0.00000 0.00001 -0.00004 -0.00005 0.00000 171 4ZZ 0.00000 0.00003 -0.00002 0.00008 0.00012 172 4XY 0.00001 0.00000 -0.00004 -0.00012 -0.00005 173 4XZ 0.00004 -0.00002 -0.00002 -0.00008 -0.00007 174 4YZ 0.00002 0.00001 -0.00004 -0.00002 0.00010 175 23 O 1S 0.00028 0.00018 0.00005 0.00020 0.00130 176 2S -0.00039 -0.00032 0.00006 -0.00052 -0.00406 177 2PX 0.00148 0.00090 -0.00001 0.00238 0.01335 178 2PY 0.00082 0.00084 0.00022 0.00192 0.00787 179 2PZ -0.00040 -0.00034 0.00009 0.00018 -0.00129 180 3S -0.00028 -0.00121 -0.00080 -0.00047 0.00047 181 3PX 0.00085 0.00098 0.00000 0.00237 0.01085 182 3PY 0.00044 0.00093 0.00048 0.00152 0.00364 183 3PZ -0.00032 -0.00014 0.00010 -0.00013 -0.00134 184 4XX 0.00006 -0.00009 -0.00001 -0.00013 0.00005 185 4YY -0.00010 0.00017 0.00007 0.00017 -0.00012 186 4ZZ 0.00003 0.00002 0.00007 -0.00003 -0.00052 187 4XY -0.00002 0.00004 -0.00001 0.00003 0.00039 188 4XZ -0.00009 0.00001 0.00001 -0.00005 -0.00060 189 4YZ -0.00003 -0.00003 -0.00004 -0.00008 -0.00015 51 52 53 54 55 51 2S 0.16428 52 7 C 1S 0.01856 2.05494 53 2S -0.03297 -0.06108 0.32600 54 2PX 0.09600 0.00409 -0.00570 0.39185 55 2PY -0.02491 -0.00137 -0.00135 -0.03323 0.34895 56 2PZ -0.00036 -0.00186 -0.00372 0.01965 0.01259 57 3S -0.05570 -0.19678 0.28869 -0.00461 0.04143 58 3PX 0.03605 -0.00797 0.01693 0.16555 0.04362 59 3PY 0.00627 -0.00513 0.00814 0.03981 0.20156 60 3PZ 0.00967 0.00719 0.00824 0.01204 -0.02145 61 4XX 0.00408 -0.01376 -0.00746 -0.00779 -0.00382 62 4YY 0.00426 -0.01165 -0.01268 0.00825 0.00008 63 4ZZ -0.00527 -0.01845 0.00165 0.00237 0.00442 64 4XY -0.00382 0.00268 -0.00572 -0.00628 -0.00067 65 4XZ -0.00629 -0.00106 0.00231 -0.01163 0.00357 66 4YZ 0.00095 -0.00144 0.00305 0.00298 -0.00713 67 8 H 1S -0.02695 -0.05974 0.11313 0.01521 0.03568 68 2S -0.03281 -0.01318 0.02654 -0.00122 0.02583 69 9 C 1S -0.00969 0.01244 -0.02357 -0.04416 0.03607 70 2S 0.02215 -0.02396 0.03949 0.09016 -0.07420 71 2PX -0.05317 0.04592 -0.09405 -0.13092 0.13906 72 2PY 0.04596 -0.04790 0.10349 0.15609 -0.10582 73 2PZ 0.01668 -0.02375 0.04948 0.07090 -0.08844 74 3S 0.05161 0.00574 0.02216 0.11981 -0.05715 75 3PX -0.03123 0.00844 -0.03021 -0.05937 0.07259 76 3PY 0.03546 -0.00940 0.03227 0.07740 -0.05670 77 3PZ 0.01672 -0.00508 0.00884 0.03349 -0.04982 78 4XX -0.00316 -0.00153 0.00225 -0.00848 -0.00636 79 4YY 0.00122 -0.00124 0.00156 0.00508 0.00791 80 4ZZ -0.00009 0.00066 -0.00218 -0.00164 0.00160 81 4XY -0.00063 0.00455 -0.00898 -0.00419 0.00380 82 4XZ -0.00166 0.00296 -0.00534 -0.00393 0.00633 83 4YZ 0.00134 -0.00307 0.00570 0.00650 -0.00321 84 10 H 1S -0.02129 0.00836 -0.01923 -0.03479 0.00782 85 2S -0.03594 0.01324 -0.02578 -0.08285 -0.00586 86 11 H 1S -0.00468 0.00784 -0.02317 -0.01466 0.02370 87 2S -0.00455 0.01198 -0.02844 -0.01757 0.06285 88 12 C 1S -0.00031 -0.00188 0.00452 0.00507 -0.00258 89 2S 0.00002 0.00482 -0.00915 -0.01179 0.01152 90 2PX 0.00429 -0.00332 0.00980 0.01170 -0.00895 91 2PY -0.00181 0.00233 -0.01074 -0.01074 0.01516 92 2PZ 0.00123 0.01008 -0.02605 -0.01527 0.02638 93 3S 0.00086 -0.00250 -0.01275 -0.03943 -0.02496 94 3PX 0.00433 0.00008 0.00678 0.01469 -0.00008 95 3PY -0.00221 -0.00056 -0.00525 -0.01384 0.01174 96 3PZ -0.00083 0.00694 -0.02183 -0.01823 0.01114 97 4XX 0.00187 -0.00026 0.00065 0.00116 0.00200 98 4YY -0.00076 0.00016 -0.00042 -0.00196 -0.00365 99 4ZZ -0.00031 -0.00049 0.00081 0.00247 0.00065 100 4XY -0.00024 -0.00026 0.00086 0.00124 -0.00015 101 4XZ -0.00174 0.00106 -0.00215 -0.00362 0.00485 102 4YZ 0.00188 -0.00116 0.00266 0.00442 -0.00330 103 13 H 1S 0.00973 -0.00412 0.01082 0.01587 -0.00465 104 2S 0.01666 -0.00541 0.01200 0.02861 -0.00030 105 14 H 1S 0.00019 -0.00199 0.00839 0.00381 -0.02437 106 2S -0.00060 -0.00264 0.00790 0.00476 -0.03233 107 15 C 1S 0.00008 0.00027 0.00024 -0.00114 -0.00299 108 2S -0.00106 -0.00037 -0.00033 0.00188 0.00789 109 2PX -0.00139 0.00019 -0.00112 0.00114 0.00274 110 2PY 0.00132 0.00136 -0.00248 -0.00334 -0.01145 111 2PZ 0.00019 -0.00231 0.00451 0.00771 0.02135 112 3S -0.00064 -0.00011 -0.00143 0.00543 0.01461 113 3PX 0.00047 -0.00031 0.00114 0.00565 0.01038 114 3PY -0.00264 0.00091 -0.00222 -0.00394 -0.00299 115 3PZ 0.00379 -0.00177 0.00298 0.01166 0.02405 116 4XX -0.00007 -0.00012 0.00031 0.00010 0.00052 117 4YY -0.00001 0.00038 -0.00037 -0.00110 -0.00278 118 4ZZ -0.00008 -0.00008 0.00011 0.00039 0.00156 119 4XY 0.00016 0.00032 -0.00043 -0.00077 -0.00163 120 4XZ -0.00036 -0.00046 0.00087 0.00119 0.00279 121 4YZ 0.00016 -0.00018 0.00052 0.00084 0.00176 122 16 C 1S -0.00032 -0.00178 0.00203 -0.00361 -0.01015 123 2S 0.00115 0.00088 -0.01176 0.00713 0.01513 124 2PX -0.00745 0.00708 -0.00896 -0.05580 -0.08499 125 2PY -0.01194 0.00337 -0.00217 -0.05345 -0.09619 126 2PZ 0.00115 0.00036 -0.00341 0.01151 0.02837 127 3S -0.00909 0.01627 -0.00058 -0.00096 0.03823 128 3PX 0.00449 -0.00155 -0.00702 -0.01994 -0.05985 129 3PY -0.01681 -0.00364 0.00783 -0.04996 -0.05825 130 3PZ 0.01081 -0.00003 -0.00570 0.02708 0.03775 131 4XX 0.00006 -0.00002 -0.00077 -0.00252 -0.00198 132 4YY 0.00039 -0.00145 0.00260 0.00488 0.00450 133 4ZZ -0.00004 -0.00025 -0.00060 -0.00099 -0.00146 134 4XY 0.00061 -0.00108 0.00262 0.00294 0.00601 135 4XZ -0.00044 0.00072 -0.00176 -0.00120 -0.00142 136 4YZ -0.00063 0.00060 -0.00158 -0.00154 -0.00189 137 17 C 1S -0.00006 -0.00087 0.00340 0.00223 0.00345 138 2S -0.00124 0.00284 -0.00361 -0.00600 -0.00871 139 2PX 0.00694 -0.00598 0.01530 0.00835 0.01207 140 2PY 0.00782 -0.00614 0.01796 0.00500 0.00240 141 2PZ -0.00046 0.00131 -0.00281 -0.00875 -0.01762 142 3S 0.01022 -0.00273 -0.01790 0.00820 -0.00113 143 3PX -0.00221 -0.00230 0.01589 -0.00722 0.00856 144 3PY 0.00998 -0.00469 0.01285 0.02081 0.00854 145 3PZ 0.00992 -0.00257 -0.00144 0.01393 0.01041 146 4XX 0.00003 -0.00016 0.00093 0.00005 -0.00007 147 4YY -0.00018 -0.00010 0.00008 -0.00020 -0.00067 148 4ZZ -0.00014 0.00014 -0.00011 0.00049 0.00040 149 4XY -0.00060 0.00012 -0.00031 -0.00171 -0.00234 150 4XZ -0.00057 0.00042 -0.00030 -0.00311 -0.00522 151 4YZ -0.00092 0.00029 -0.00009 -0.00308 -0.00546 152 18 H 1S 0.00030 0.00153 -0.00249 -0.00486 -0.01279 153 2S 0.00182 0.00193 -0.00161 -0.00985 -0.02779 154 19 H 1S -0.00328 0.00589 -0.01361 -0.02040 -0.02038 155 2S -0.01223 0.00655 -0.01226 -0.04127 -0.04793 156 20 H 1S 0.00342 -0.00232 0.00538 0.01188 0.01953 157 2S 0.00957 -0.00405 0.00722 0.03080 0.03566 158 21 H 1S 0.00040 -0.00090 0.00132 0.00239 0.00531 159 2S 0.00336 -0.00194 0.00386 0.00850 0.01245 160 22 O 1S -0.00051 0.00002 -0.00146 -0.00101 -0.00291 161 2S 0.00232 -0.00038 0.00284 0.00527 0.00861 162 2PX 0.00436 0.00102 -0.00619 0.00418 0.00801 163 2PY -0.00181 0.00122 -0.00717 -0.00201 -0.00222 164 2PZ 0.00247 -0.00050 0.00170 0.00397 0.00768 165 3S -0.00258 0.00101 0.00705 -0.00559 0.01492 166 3PX 0.00156 0.00184 -0.00706 -0.00072 0.00302 167 3PY 0.00069 0.00035 -0.00720 0.00313 0.00159 168 3PZ 0.00096 -0.00003 0.00141 0.00125 0.00584 169 4XX 0.00056 -0.00033 0.00024 0.00124 0.00126 170 4YY -0.00020 0.00036 -0.00081 -0.00032 -0.00128 171 4ZZ 0.00029 -0.00018 -0.00013 0.00104 0.00076 172 4XY -0.00015 0.00003 -0.00020 -0.00021 -0.00061 173 4XZ 0.00010 0.00003 -0.00005 -0.00044 -0.00071 174 4YZ 0.00003 -0.00006 -0.00026 0.00031 0.00034 175 23 O 1S -0.00057 -0.00086 0.00338 0.00238 0.01008 176 2S -0.00093 0.00268 -0.00669 -0.00742 -0.02196 177 2PX -0.00827 -0.00866 0.01317 0.02921 0.06208 178 2PY -0.00138 -0.00889 0.01757 0.02472 0.06628 179 2PZ 0.00569 0.00037 0.00094 0.00146 0.00086 180 3S 0.00859 0.00062 -0.01747 -0.00524 -0.05594 181 3PX -0.00333 -0.00749 0.00983 0.02888 0.05297 182 3PY -0.00378 -0.00484 0.01409 0.01698 0.05225 183 3PZ 0.00262 -0.00011 0.00346 0.00072 0.00652 184 4XX -0.00066 0.00030 0.00092 -0.00115 -0.00040 185 4YY 0.00019 -0.00003 0.00044 0.00169 0.00443 186 4ZZ -0.00103 0.00025 0.00059 -0.00094 -0.00046 187 4XY 0.00027 -0.00027 0.00084 0.00077 0.00236 188 4XZ 0.00033 0.00036 -0.00061 -0.00079 -0.00133 189 4YZ 0.00023 0.00038 -0.00095 -0.00067 -0.00295 56 57 58 59 60 56 2PZ 0.41139 57 3S 0.00160 0.29354 58 3PX -0.00316 0.02128 0.08688 59 3PY -0.02642 0.03135 0.05105 0.13458 60 3PZ 0.13271 -0.00442 -0.00139 -0.02086 0.05435 61 4XX -0.00996 -0.00795 -0.00383 -0.00300 -0.00273 62 4YY -0.00550 -0.01007 0.00293 0.00215 -0.00209 63 4ZZ 0.02175 0.00408 0.00124 0.00070 0.00642 64 4XY 0.00586 -0.00466 -0.00273 -0.00247 0.00207 65 4XZ -0.00096 0.00247 -0.00367 0.00016 -0.00083 66 4YZ 0.00232 0.00191 0.00000 -0.00336 0.00167 67 8 H 1S 0.26354 0.11156 0.01080 0.00248 0.08502 68 2S 0.24292 0.03260 -0.00333 -0.00816 0.07297 69 9 C 1S 0.02997 0.00108 -0.00524 0.00169 0.00483 70 2S -0.05501 0.01380 0.01805 -0.01259 -0.01502 71 2PX 0.08290 -0.09340 -0.04187 0.03897 0.01734 72 2PY -0.09324 0.06880 0.05917 -0.04389 -0.00852 73 2PZ -0.03186 0.03175 0.02975 -0.03958 -0.01131 74 3S -0.11778 -0.00960 0.03146 0.01345 -0.02719 75 3PX 0.04276 -0.02438 -0.01695 0.02246 0.00470 76 3PY -0.04712 0.01393 0.02816 -0.02374 -0.00357 77 3PZ 0.00331 0.00118 0.00868 -0.02541 -0.00175 78 4XX -0.00273 -0.00028 -0.00431 -0.00567 -0.00006 79 4YY -0.00281 0.00363 0.00403 0.00668 -0.00209 80 4ZZ 0.00988 -0.00155 -0.00121 -0.00045 0.00350 81 4XY 0.00623 -0.00794 -0.00202 0.00103 0.00120 82 4XZ -0.00254 -0.00518 -0.00106 0.00285 -0.00178 83 4YZ 0.00243 0.00384 0.00329 -0.00178 0.00226 84 10 H 1S 0.00216 -0.03973 -0.01726 -0.00861 -0.00045 85 2S 0.01065 -0.04434 -0.03715 -0.02828 0.00503 86 11 H 1S 0.00466 -0.01004 -0.00690 0.02696 -0.01210 87 2S 0.00792 -0.00441 0.00203 0.04470 -0.01397 88 12 C 1S -0.00947 0.00063 0.00497 -0.00005 -0.00297 89 2S 0.01815 -0.00690 -0.00965 0.00391 0.00873 90 2PX -0.00623 0.01129 0.01018 -0.00689 0.01256 91 2PY 0.00543 0.01494 -0.02705 0.01466 -0.02170 92 2PZ 0.03533 -0.02630 -0.01784 0.01499 0.01261 93 3S 0.07999 -0.00944 -0.03636 -0.02905 0.02681 94 3PX -0.00806 0.00764 0.01047 -0.00018 0.00304 95 3PY 0.00077 0.01044 -0.01673 0.00963 -0.01197 96 3PZ 0.05357 -0.01954 -0.01327 0.00004 0.01613 97 4XX -0.00081 0.00034 0.00125 0.00215 0.00033 98 4YY 0.00128 -0.00068 -0.00058 -0.00402 0.00000 99 4ZZ -0.00189 0.00049 0.00042 0.00173 -0.00037 100 4XY -0.00083 0.00067 0.00127 -0.00003 0.00076 101 4XZ 0.00279 -0.00239 -0.00114 0.00205 0.00053 102 4YZ -0.00360 0.00074 0.00246 -0.00167 0.00002 103 13 H 1S -0.01090 0.01434 0.00934 0.00148 0.00439 104 2S -0.02098 0.01287 0.01853 0.01139 0.00184 105 14 H 1S -0.00437 -0.00714 0.01260 -0.02215 0.00996 106 2S -0.01229 -0.00384 0.01210 -0.02883 0.00251 107 15 C 1S 0.00030 -0.00368 -0.00180 -0.00194 0.00126 108 2S -0.00138 0.00582 0.00621 0.00377 -0.00123 109 2PX -0.00073 -0.00543 0.00116 0.00371 0.00570 110 2PY 0.00154 -0.01153 -0.01195 -0.00373 0.00221 111 2PZ -0.00326 0.01394 0.01123 0.01395 0.00028 112 3S -0.00083 0.00443 0.00892 0.00692 -0.00086 113 3PX -0.00087 0.00744 0.00588 0.00652 -0.00362 114 3PY 0.00133 -0.00018 -0.00282 -0.00163 -0.00250 115 3PZ -0.00635 0.00333 0.01094 0.01834 -0.00134 116 4XX -0.00016 0.00177 0.00035 0.00018 -0.00125 117 4YY 0.00051 -0.00272 -0.00122 -0.00165 0.00214 118 4ZZ -0.00022 0.00080 0.00031 0.00111 -0.00083 119 4XY 0.00015 -0.00332 -0.00154 -0.00067 0.00188 120 4XZ -0.00053 0.00359 0.00160 0.00202 -0.00136 121 4YZ -0.00062 -0.00033 0.00065 0.00147 -0.00048 122 16 C 1S 0.00432 0.00643 -0.00539 0.00004 0.00140 123 2S -0.00318 -0.00115 0.00890 0.00216 -0.00541 124 2PX 0.02216 -0.03657 -0.04285 -0.06051 0.02168 125 2PY 0.03274 0.00328 -0.04567 -0.06340 0.00958 126 2PZ -0.01781 -0.00310 0.02345 0.01665 0.00035 127 3S -0.03810 0.01385 0.01386 0.01593 -0.01742 128 3PX 0.01612 -0.01977 -0.02312 -0.03871 0.01251 129 3PY 0.02308 0.00397 -0.03718 -0.04197 0.00784 130 3PZ 0.00623 -0.00071 0.02219 0.02789 -0.00033 131 4XX 0.00006 -0.00389 -0.00186 -0.00145 0.00224 132 4YY -0.00217 0.00638 0.00391 0.00377 -0.00275 133 4ZZ 0.00225 -0.00161 -0.00119 -0.00109 0.00074 134 4XY -0.00200 0.00235 0.00211 0.00458 -0.00115 135 4XZ -0.00062 -0.00168 0.00021 -0.00232 -0.00026 136 4YZ -0.00082 0.00038 -0.00098 -0.00156 -0.00189 137 17 C 1S -0.00462 -0.00191 0.00259 0.00291 0.00120 138 2S 0.00685 -0.00263 -0.00498 -0.00729 0.00026 139 2PX -0.00694 0.00920 -0.00178 0.02574 0.00904 140 2PY -0.00664 -0.00496 -0.00067 0.01485 0.01266 141 2PZ 0.01472 -0.00300 -0.01855 -0.01430 -0.00282 142 3S 0.04084 -0.00974 0.00039 -0.00298 0.00289 143 3PX -0.00736 0.00802 -0.00697 0.01411 0.00453 144 3PY -0.00807 -0.00119 0.00678 0.01712 0.00775 145 3PZ 0.01209 -0.00634 0.00139 0.01235 0.00361 146 4XX -0.00083 -0.00051 0.00011 0.00054 0.00100 147 4YY -0.00035 0.00043 0.00015 -0.00098 -0.00086 148 4ZZ 0.00009 0.00088 0.00009 0.00024 -0.00030 149 4XY 0.00092 0.00077 -0.00178 -0.00234 -0.00078 150 4XZ 0.00158 -0.00202 -0.00259 -0.00404 0.00121 151 4YZ 0.00217 0.00001 -0.00275 -0.00373 0.00080 152 18 H 1S 0.00197 -0.01619 -0.00920 -0.00530 0.01053 153 2S 0.00339 -0.02884 -0.01837 -0.01287 0.01948 154 19 H 1S 0.00124 -0.02749 -0.00693 -0.02254 0.01069 155 2S 0.01064 -0.03276 -0.02357 -0.04295 0.01626 156 20 H 1S -0.00855 0.00796 0.01045 0.02138 0.00249 157 2S -0.01617 0.00730 0.02163 0.03645 0.00298 158 21 H 1S -0.00104 0.01208 0.00401 0.00158 -0.00876 159 2S -0.00333 0.02082 0.00776 0.00649 -0.01473 160 22 O 1S 0.00133 0.00457 -0.00092 -0.00208 -0.00260 161 2S -0.00304 -0.01157 0.00469 0.00614 0.00614 162 2PX -0.00389 0.00221 0.00887 -0.00040 -0.01151 163 2PY 0.00519 0.01281 -0.00523 -0.00674 -0.01517 164 2PZ -0.00657 -0.00840 0.00886 0.00805 -0.00077 165 3S -0.00946 -0.00784 -0.00200 0.01131 0.00440 166 3PX -0.00182 0.00101 0.00420 -0.00407 -0.00955 167 3PY 0.00442 0.00781 0.00045 -0.00336 -0.01145 168 3PZ -0.00675 -0.00526 0.00585 0.00639 -0.00116 169 4XX -0.00029 0.00069 0.00071 0.00124 -0.00035 170 4YY 0.00060 -0.00078 -0.00027 -0.00132 0.00004 171 4ZZ 0.00003 -0.00018 0.00119 0.00066 0.00002 172 4XY 0.00015 -0.00010 -0.00038 -0.00064 -0.00005 173 4XZ 0.00019 -0.00019 -0.00034 -0.00054 -0.00017 174 4YZ -0.00010 0.00056 0.00023 0.00016 -0.00050 175 23 O 1S -0.00120 0.00144 0.00641 0.00263 0.00206 176 2S 0.00204 0.00390 -0.01295 -0.00683 -0.00694 177 2PX -0.01558 0.09211 0.04297 0.03824 -0.05303 178 2PY -0.01290 0.04868 0.03115 0.04551 -0.02806 179 2PZ -0.00425 -0.02108 -0.01288 0.01181 -0.00720 180 3S 0.00874 -0.02045 -0.02509 -0.02387 -0.00110 181 3PX -0.01507 0.06528 0.03638 0.03393 -0.03855 182 3PY -0.01129 0.04105 0.02364 0.03456 -0.02404 183 3PZ -0.00475 -0.00959 -0.00742 0.01158 -0.00614 184 4XX -0.00037 0.00201 -0.00014 -0.00059 -0.00102 185 4YY -0.00134 0.00033 0.00159 0.00301 -0.00034 186 4ZZ 0.00067 0.00178 0.00051 -0.00115 0.00060 187 4XY -0.00032 0.00053 0.00067 0.00173 -0.00002 188 4XZ -0.00013 -0.00375 -0.00120 -0.00076 0.00165 189 4YZ 0.00044 -0.00204 -0.00127 -0.00209 0.00096 61 62 63 64 65 61 4XX 0.00134 62 4YY 0.00022 0.00127 63 4ZZ -0.00083 -0.00040 0.00185 64 4XY 0.00007 -0.00009 0.00034 0.00090 65 4XZ 0.00006 -0.00033 0.00008 0.00012 0.00071 66 4YZ -0.00014 -0.00012 0.00016 0.00002 -0.00024 67 8 H 1S -0.01016 -0.00811 0.01662 0.00185 0.00063 68 2S -0.00812 -0.00547 0.01575 0.00344 0.00082 69 9 C 1S -0.00143 -0.00217 0.00156 0.00437 0.00280 70 2S 0.00169 0.00325 -0.00345 -0.00808 -0.00538 71 2PX 0.00993 -0.00582 0.00290 0.00345 0.00441 72 2PY 0.00375 -0.00835 -0.00282 -0.00314 -0.00632 73 2PZ 0.00316 0.00373 -0.00944 -0.00565 0.00256 74 3S 0.00263 0.00542 -0.00724 -0.01029 -0.00641 75 3PX 0.00367 -0.00314 0.00214 0.00117 0.00221 76 3PY 0.00258 -0.00302 -0.00228 -0.00109 -0.00361 77 3PZ 0.00115 0.00205 -0.00365 -0.00312 0.00078 78 4XX 0.00080 -0.00057 -0.00041 0.00005 0.00032 79 4YY -0.00050 0.00072 -0.00025 -0.00024 0.00007 80 4ZZ -0.00035 -0.00030 0.00084 0.00032 -0.00012 81 4XY 0.00018 0.00031 0.00014 0.00018 0.00010 82 4XZ 0.00051 -0.00007 -0.00018 -0.00001 0.00011 83 4YZ -0.00003 -0.00043 0.00024 -0.00001 -0.00019 84 10 H 1S 0.00875 -0.00315 -0.00269 -0.00197 0.00112 85 2S 0.00871 -0.00459 -0.00207 0.00141 0.00287 86 11 H 1S -0.00292 0.00852 -0.00239 -0.00298 0.00156 87 2S -0.00322 0.00744 -0.00166 -0.00037 0.00201 88 12 C 1S 0.00046 0.00045 -0.00142 -0.00011 0.00080 89 2S -0.00115 -0.00095 0.00319 0.00021 -0.00154 90 2PX 0.00022 0.00109 -0.00084 0.00078 0.00059 91 2PY -0.00134 -0.00047 0.00069 -0.00108 -0.00075 92 2PZ -0.00239 -0.00243 0.00808 0.00207 -0.00493 93 3S -0.00201 -0.00264 0.00575 0.00035 -0.00156 94 3PX -0.00032 0.00061 -0.00032 0.00025 0.00007 95 3PY -0.00031 0.00002 -0.00022 -0.00028 -0.00036 96 3PZ -0.00155 -0.00159 0.00556 0.00257 -0.00195 97 4XX 0.00001 0.00010 -0.00023 -0.00004 0.00014 98 4YY 0.00014 -0.00003 -0.00010 0.00013 0.00011 99 4ZZ -0.00005 0.00006 0.00009 -0.00024 -0.00023 100 4XY 0.00004 0.00006 -0.00006 0.00006 0.00001 101 4XZ 0.00025 -0.00022 0.00012 0.00007 0.00011 102 4YZ 0.00019 -0.00019 -0.00016 -0.00006 -0.00017 103 13 H 1S -0.00049 0.00148 -0.00152 -0.00039 0.00062 104 2S -0.00056 0.00239 -0.00248 -0.00038 0.00067 105 14 H 1S 0.00150 -0.00032 -0.00102 0.00039 0.00054 106 2S 0.00252 -0.00043 -0.00202 0.00119 0.00035 107 15 C 1S 0.00000 0.00012 0.00016 -0.00028 0.00002 108 2S 0.00021 -0.00003 -0.00029 0.00103 -0.00011 109 2PX -0.00013 0.00027 -0.00020 0.00035 -0.00013 110 2PY -0.00019 0.00057 -0.00007 -0.00039 0.00014 111 2PZ -0.00036 -0.00046 0.00011 -0.00031 -0.00006 112 3S 0.00015 0.00036 -0.00018 0.00132 -0.00028 113 3PX -0.00010 -0.00012 -0.00009 0.00019 -0.00027 114 3PY 0.00032 0.00002 -0.00014 0.00112 0.00004 115 3PZ -0.00034 0.00026 -0.00009 -0.00033 -0.00009 116 4XX -0.00003 -0.00006 0.00000 -0.00008 0.00002 117 4YY -0.00001 0.00011 0.00000 -0.00008 0.00004 118 4ZZ 0.00000 -0.00009 0.00002 0.00004 -0.00001 119 4XY 0.00001 0.00013 -0.00001 0.00002 0.00003 120 4XZ -0.00006 -0.00013 0.00004 -0.00017 0.00001 121 4YZ -0.00002 0.00003 0.00001 -0.00005 0.00001 122 16 C 1S -0.00041 -0.00117 0.00008 -0.00101 0.00033 123 2S 0.00005 0.00203 -0.00132 0.00281 -0.00076 124 2PX 0.00119 -0.00356 0.00090 -0.00182 0.00168 125 2PY -0.00061 -0.00413 0.00200 -0.00601 0.00200 126 2PZ 0.00069 0.00259 -0.00199 0.00293 0.00008 127 3S 0.00019 0.00247 -0.00286 0.00361 -0.00034 128 3PX 0.00039 -0.00187 0.00072 -0.00210 0.00043 129 3PY -0.00070 -0.00353 0.00204 -0.00414 0.00204 130 3PZ -0.00085 0.00196 0.00003 0.00154 -0.00065 131 4XX 0.00004 0.00014 -0.00003 -0.00001 0.00010 132 4YY -0.00010 -0.00016 0.00001 -0.00029 -0.00009 133 4ZZ 0.00002 -0.00007 0.00015 0.00009 0.00000 134 4XY -0.00016 -0.00007 0.00007 -0.00027 -0.00001 135 4XZ 0.00021 0.00008 -0.00014 0.00044 -0.00005 136 4YZ 0.00014 0.00005 -0.00011 0.00024 -0.00002 137 17 C 1S 0.00001 0.00024 -0.00007 -0.00049 0.00025 138 2S 0.00038 -0.00030 0.00036 0.00107 -0.00040 139 2PX -0.00185 -0.00139 0.00063 -0.00555 0.00105 140 2PY -0.00194 -0.00127 0.00064 -0.00619 0.00130 141 2PZ -0.00083 -0.00119 0.00103 -0.00141 -0.00016 142 3S 0.00004 0.00013 0.00170 0.00208 -0.00116 143 3PX -0.00116 -0.00142 0.00051 -0.00352 0.00100 144 3PY -0.00198 -0.00033 0.00053 -0.00506 0.00053 145 3PZ -0.00133 0.00014 0.00098 -0.00188 -0.00013 146 4XX -0.00004 0.00000 0.00001 -0.00023 0.00008 147 4YY 0.00004 -0.00003 -0.00004 0.00011 -0.00003 148 4ZZ -0.00003 0.00002 -0.00001 0.00004 -0.00003 149 4XY -0.00003 -0.00009 0.00006 -0.00006 0.00001 150 4XZ 0.00005 -0.00017 0.00007 -0.00011 0.00008 151 4YZ -0.00002 -0.00022 0.00012 -0.00026 0.00010 152 18 H 1S -0.00010 0.00061 -0.00012 -0.00018 0.00016 153 2S -0.00040 0.00067 0.00015 -0.00174 0.00049 154 19 H 1S 0.00145 0.00073 -0.00119 0.00289 0.00033 155 2S 0.00205 -0.00068 -0.00045 0.00206 0.00100 156 20 H 1S -0.00034 0.00033 -0.00020 -0.00086 0.00012 157 2S -0.00109 0.00129 -0.00042 -0.00196 0.00006 158 21 H 1S 0.00003 -0.00031 -0.00002 0.00001 -0.00002 159 2S -0.00026 -0.00056 -0.00005 -0.00094 -0.00021 160 22 O 1S -0.00010 -0.00012 -0.00012 0.00001 -0.00003 161 2S 0.00019 0.00034 0.00021 0.00001 -0.00002 162 2PX 0.00054 0.00064 -0.00104 0.00291 -0.00067 163 2PY 0.00013 -0.00028 -0.00017 0.00181 -0.00051 164 2PZ 0.00023 0.00028 -0.00052 0.00036 0.00004 165 3S 0.00037 -0.00003 0.00004 0.00034 0.00034 166 3PX 0.00068 0.00059 -0.00085 0.00291 -0.00055 167 3PY 0.00021 0.00008 -0.00017 0.00170 -0.00056 168 3PZ 0.00038 0.00023 -0.00054 0.00067 0.00006 169 4XX -0.00008 -0.00001 0.00000 -0.00017 0.00001 170 4YY 0.00007 0.00006 -0.00001 0.00018 -0.00003 171 4ZZ 0.00001 0.00002 -0.00001 0.00004 -0.00002 172 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 -0.00004 -0.00001 0.00002 -0.00001 174 4YZ 0.00002 0.00001 -0.00003 0.00010 -0.00002 175 23 O 1S 0.00003 0.00006 0.00031 -0.00002 -0.00011 176 2S -0.00014 -0.00007 -0.00072 0.00003 0.00026 177 2PX -0.00078 -0.00251 -0.00015 -0.00165 -0.00033 178 2PY -0.00034 -0.00328 0.00077 -0.00068 -0.00025 179 2PZ -0.00011 0.00016 0.00000 -0.00042 0.00032 180 3S 0.00104 -0.00018 -0.00078 0.00046 -0.00033 181 3PX -0.00031 -0.00158 -0.00028 -0.00070 -0.00054 182 3PY -0.00043 -0.00191 0.00033 -0.00008 -0.00012 183 3PZ -0.00035 -0.00012 0.00010 -0.00087 0.00035 184 4XX -0.00003 -0.00017 0.00001 -0.00015 0.00008 185 4YY -0.00007 0.00023 -0.00008 0.00016 -0.00002 186 4ZZ -0.00002 -0.00007 0.00004 0.00008 0.00002 187 4XY -0.00005 -0.00003 0.00005 -0.00011 0.00001 188 4XZ 0.00006 0.00017 -0.00004 0.00017 0.00001 189 4YZ 0.00001 0.00014 -0.00002 -0.00003 -0.00001 66 67 68 69 70 66 4YZ 0.00038 67 8 H 1S 0.00237 0.21689 68 2S 0.00162 0.17480 0.16312 69 9 C 1S -0.00238 0.01192 0.01495 2.05093 70 2S 0.00462 -0.02350 -0.02651 -0.05356 0.30675 71 2PX -0.00553 0.02255 0.04427 -0.00106 0.00015 72 2PY 0.00337 -0.02591 -0.05280 0.00216 -0.00247 73 2PZ -0.00344 -0.03151 -0.05872 -0.00197 0.00049 74 3S 0.00422 -0.07034 -0.07134 -0.18821 0.28344 75 3PX -0.00259 0.01991 0.02752 -0.00065 0.00479 76 3PY 0.00160 -0.02243 -0.03188 -0.00084 -0.00408 77 3PZ -0.00156 -0.00897 -0.01736 0.00045 0.00297 78 4XX -0.00011 -0.00226 -0.00258 -0.01720 -0.00155 79 4YY -0.00023 -0.00107 -0.00228 -0.01716 -0.00165 80 4ZZ 0.00017 0.00654 0.00714 -0.01550 -0.00526 81 4XY -0.00017 0.00070 0.00284 -0.00087 0.00221 82 4XZ -0.00025 -0.00328 -0.00149 -0.00108 0.00202 83 4YZ 0.00014 0.00353 0.00143 0.00095 -0.00184 84 10 H 1S -0.00196 -0.01313 -0.00817 -0.05232 0.10153 85 2S -0.00230 -0.01111 -0.00323 -0.00563 0.02059 86 11 H 1S -0.00078 -0.00866 -0.00363 -0.05287 0.10266 87 2S -0.00206 -0.00561 -0.00187 -0.00681 0.02188 88 12 C 1S -0.00079 -0.00735 -0.00920 0.01005 -0.01959 89 2S 0.00142 0.01455 0.01851 -0.01959 0.03093 90 2PX -0.00059 -0.00280 -0.01379 0.00195 -0.00417 91 2PY 0.00048 0.00327 0.01493 -0.00333 0.00747 92 2PZ 0.00547 0.03619 0.05934 -0.06220 0.12851 93 3S 0.00198 0.04866 0.05328 0.00743 0.01043 94 3PX -0.00042 -0.00266 -0.00733 0.00141 -0.00469 95 3PY 0.00015 -0.00061 0.00390 -0.00123 0.00547 96 3PZ 0.00250 0.03681 0.04916 -0.01339 0.04076 97 4XX -0.00012 -0.00079 -0.00199 0.00191 -0.00471 98 4YY -0.00020 -0.00016 0.00001 0.00213 -0.00499 99 4ZZ 0.00026 -0.00012 0.00026 -0.00691 0.01194 100 4XY -0.00001 -0.00031 -0.00110 0.00003 -0.00021 101 4XZ -0.00011 0.00123 0.00178 -0.00016 0.00014 102 4YZ 0.00005 -0.00162 -0.00254 0.00027 -0.00034 103 13 H 1S -0.00075 -0.00710 -0.01833 0.00750 -0.01927 104 2S -0.00054 -0.01348 -0.02634 0.00827 -0.01896 105 14 H 1S -0.00087 -0.00553 -0.01301 0.00849 -0.02092 106 2S -0.00114 -0.01238 -0.01781 0.01082 -0.02314 107 15 C 1S 0.00009 0.00010 0.00086 -0.00054 0.00085 108 2S -0.00009 -0.00067 -0.00313 0.00146 -0.00316 109 2PX -0.00026 -0.00106 -0.00331 0.00051 -0.00143 110 2PY 0.00001 -0.00114 0.00343 -0.00150 0.00258 111 2PZ -0.00032 0.00164 -0.00631 0.00098 -0.00131 112 3S -0.00023 -0.00023 -0.00303 0.00214 -0.00368 113 3PX -0.00030 0.00048 -0.00068 0.00081 -0.00134 114 3PY 0.00004 -0.00044 0.00209 0.00085 -0.00244 115 3PZ -0.00020 -0.00108 -0.00436 0.00014 -0.00061 116 4XX 0.00001 0.00010 0.00030 -0.00012 0.00020 117 4YY 0.00007 -0.00008 -0.00033 -0.00030 0.00069 118 4ZZ -0.00007 0.00007 0.00029 0.00022 -0.00059 119 4XY 0.00000 -0.00028 -0.00021 -0.00006 0.00001 120 4XZ 0.00000 0.00034 -0.00030 -0.00009 0.00026 121 4YZ 0.00002 -0.00008 0.00018 -0.00013 -0.00007 122 16 C 1S 0.00011 0.00351 0.00300 -0.00252 0.00388 123 2S -0.00072 -0.00613 -0.00426 0.00480 -0.00790 124 2PX 0.00182 0.00548 0.01240 -0.00118 0.00214 125 2PY 0.00214 0.01582 0.02177 -0.00742 0.02077 126 2PZ 0.00057 -0.01298 -0.01747 0.00329 -0.00691 127 3S -0.00121 -0.02333 -0.02506 0.00751 -0.01862 128 3PX 0.00128 0.00445 0.00895 -0.00045 0.00999 129 3PY 0.00115 0.01586 0.01980 -0.00620 0.00786 130 3PZ -0.00007 0.00394 0.00221 0.00413 -0.00703 131 4XX 0.00003 -0.00051 -0.00047 -0.00016 -0.00010 132 4YY 0.00002 0.00013 -0.00085 -0.00102 0.00157 133 4ZZ 0.00001 0.00115 0.00170 0.00005 -0.00062 134 4XY -0.00011 0.00029 -0.00036 0.00002 -0.00007 135 4XZ -0.00003 -0.00132 -0.00092 0.00076 -0.00131 136 4YZ -0.00001 -0.00130 -0.00010 0.00019 -0.00037 137 17 C 1S 0.00027 -0.00158 -0.00290 -0.00111 0.00217 138 2S -0.00025 0.00237 0.00462 0.00181 -0.00414 139 2PX 0.00073 0.00434 -0.00488 -0.00636 0.01399 140 2PY 0.00123 0.00430 -0.00196 -0.00869 0.01777 141 2PZ -0.00074 0.00874 0.01591 -0.00054 0.00136 142 3S -0.00048 0.01882 0.02529 0.00590 -0.00783 143 3PX 0.00049 0.00334 -0.00171 -0.00573 0.00704 144 3PY 0.00048 0.00227 -0.00329 -0.00658 0.01730 145 3PZ -0.00017 0.00882 0.00984 -0.00087 0.00302 146 4XX 0.00007 -0.00015 -0.00073 -0.00043 0.00076 147 4YY 0.00002 -0.00027 0.00021 -0.00012 0.00019 148 4ZZ -0.00003 0.00011 0.00003 0.00005 0.00008 149 4XY -0.00008 0.00042 0.00109 0.00013 -0.00013 150 4XZ 0.00009 0.00054 0.00106 -0.00020 0.00039 151 4YZ 0.00009 0.00109 0.00139 -0.00017 0.00072 152 18 H 1S 0.00014 -0.00109 -0.00100 -0.00114 0.00218 153 2S 0.00043 -0.00069 -0.00061 -0.00344 0.00717 154 19 H 1S 0.00043 -0.00755 -0.00513 0.00421 -0.00921 155 2S 0.00066 -0.00284 0.00157 0.00015 -0.00447 156 20 H 1S 0.00021 -0.00200 -0.00900 -0.00055 0.00176 157 2S 0.00013 -0.00474 -0.01453 -0.00210 0.00548 158 21 H 1S 0.00004 0.00047 0.00154 0.00010 0.00011 159 2S -0.00022 0.00052 0.00166 -0.00052 0.00168 160 22 O 1S -0.00009 0.00034 0.00124 0.00015 0.00042 161 2S 0.00022 -0.00088 -0.00302 -0.00021 -0.00070 162 2PX -0.00061 -0.00569 0.00002 0.00361 -0.00759 163 2PY -0.00113 0.00065 0.00815 0.00393 -0.00729 164 2PZ 0.00053 -0.00349 -0.00103 -0.00083 -0.00074 165 3S 0.00019 -0.00296 -0.00582 -0.00063 -0.00499 166 3PX -0.00053 -0.00487 0.00050 0.00369 -0.00831 167 3PY -0.00088 0.00011 0.00565 0.00366 -0.00588 168 3PZ 0.00043 -0.00390 -0.00233 -0.00033 -0.00159 169 4XX -0.00001 0.00005 -0.00007 -0.00004 0.00041 170 4YY -0.00002 -0.00010 0.00025 0.00027 -0.00037 171 4ZZ 0.00003 0.00003 -0.00002 0.00008 0.00010 172 4XY -0.00003 -0.00001 0.00015 0.00001 0.00003 173 4XZ 0.00000 0.00004 0.00035 0.00000 -0.00006 174 4YZ -0.00002 -0.00015 -0.00003 0.00015 -0.00024 175 23 O 1S -0.00009 0.00125 -0.00309 0.00044 -0.00157 176 2S 0.00028 -0.00261 0.00678 -0.00137 0.00300 177 2PX -0.00019 0.00185 -0.00161 -0.00003 0.00152 178 2PY -0.00102 0.00526 0.00002 0.00296 -0.01008 179 2PZ 0.00006 -0.00239 0.01304 -0.00165 -0.00188 180 3S 0.00071 -0.00517 0.01142 -0.00054 0.01055 181 3PX -0.00031 -0.00062 -0.00427 0.00059 0.00081 182 3PY -0.00084 0.00311 -0.00016 0.00206 -0.00959 183 3PZ -0.00010 -0.00103 0.00824 -0.00172 -0.00105 184 4XX 0.00003 0.00014 0.00015 -0.00034 -0.00011 185 4YY -0.00009 -0.00048 -0.00078 0.00012 -0.00090 186 4ZZ 0.00001 0.00063 -0.00041 -0.00010 -0.00042 187 4XY -0.00005 0.00032 -0.00008 -0.00013 -0.00010 188 4XZ -0.00001 -0.00055 -0.00024 0.00005 -0.00045 189 4YZ 0.00002 -0.00034 -0.00006 -0.00009 0.00065 71 72 73 74 75 71 2PX 0.40015 72 2PY 0.00826 0.39946 73 2PZ 0.00398 -0.00273 0.38112 74 3S -0.02951 0.02739 -0.00449 0.31660 75 3PX 0.17903 -0.00273 0.00166 -0.01441 0.08364 76 3PY -0.00023 0.18488 -0.00135 0.01343 -0.00470 77 3PZ 0.00087 -0.00883 0.17478 -0.00454 0.00054 78 4XX 0.01441 0.00941 0.01006 -0.00144 0.00604 79 4YY -0.01103 -0.01424 0.00838 0.00061 -0.00441 80 4ZZ -0.00028 0.00118 -0.01525 -0.00513 -0.00025 81 4XY 0.00893 -0.01148 0.00052 0.00055 0.00403 82 4XZ 0.01458 0.00121 0.00053 0.00172 0.00671 83 4YZ 0.00100 0.01373 -0.00047 -0.00145 0.00022 84 10 H 1S 0.24609 0.05698 0.09045 0.07881 0.11026 85 2S 0.22660 0.05727 0.07746 -0.00345 0.09887 86 11 H 1S -0.06953 -0.24469 0.08048 0.08698 -0.02495 87 2S -0.06412 -0.21796 0.06587 0.00977 -0.02282 88 12 C 1S 0.00195 -0.00333 0.06220 0.00743 0.00141 89 2S -0.00417 0.00747 -0.12851 0.01043 -0.00469 90 2PX 0.00448 -0.00518 -0.00034 -0.00172 -0.00656 91 2PY -0.00518 0.00232 -0.00260 0.00699 0.00256 92 2PZ 0.00034 0.00260 -0.31517 0.12405 0.00427 93 3S -0.00172 0.00699 -0.12405 -0.02347 -0.00286 94 3PX -0.00656 0.00256 -0.00427 -0.00286 -0.00628 95 3PY 0.00001 -0.00955 0.00030 0.00318 0.00269 96 3PZ 0.00993 -0.01499 -0.14739 0.02728 0.00691 97 4XX 0.00005 -0.00084 0.00779 -0.00345 -0.00062 98 4YY 0.00084 0.00014 0.00739 -0.00733 0.00072 99 4ZZ 0.00006 -0.00050 -0.00832 0.01334 0.00028 100 4XY -0.00033 0.00040 -0.00087 0.00019 -0.00054 101 4XZ 0.01102 0.00058 0.00013 0.00030 0.00516 102 4YZ 0.00061 0.01106 0.00012 -0.00013 -0.00008 103 13 H 1S -0.02138 -0.00768 0.02963 -0.02029 -0.01669 104 2S -0.03578 -0.02007 0.05420 -0.01040 -0.02286 105 14 H 1S 0.00813 0.02233 0.02680 -0.03329 0.00087 106 2S 0.01879 0.03249 0.05106 -0.03855 0.00801 107 15 C 1S -0.00008 0.00145 0.00079 0.00408 -0.00031 108 2S 0.00042 -0.00494 -0.00162 -0.01164 0.00058 109 2PX -0.00197 -0.00241 -0.00040 -0.00015 -0.00483 110 2PY 0.00053 0.00379 0.00213 0.01698 -0.00192 111 2PZ -0.00262 -0.00601 -0.00249 -0.00749 0.00000 112 3S 0.00090 -0.00726 -0.00446 -0.01288 0.00071 113 3PX 0.00105 -0.00148 -0.00002 -0.00580 0.00192 114 3PY 0.00502 -0.00254 0.00088 -0.00460 0.00325 115 3PZ -0.00317 -0.00593 -0.00186 0.00563 -0.00148 116 4XX 0.00029 0.00015 0.00007 -0.00024 0.00077 117 4YY -0.00026 0.00092 -0.00011 0.00219 -0.00111 118 4ZZ 0.00003 -0.00083 0.00006 -0.00108 0.00035 119 4XY -0.00048 0.00004 0.00004 0.00198 -0.00125 120 4XZ 0.00009 -0.00002 -0.00008 -0.00025 0.00107 121 4YZ -0.00022 -0.00021 -0.00007 0.00194 0.00010 122 16 C 1S 0.00374 0.00833 0.00134 0.01272 0.00322 123 2S -0.00642 -0.01838 -0.00289 -0.02731 -0.00394 124 2PX -0.00897 0.00752 -0.00437 0.01480 -0.01192 125 2PY 0.00451 0.02875 0.00193 0.02701 0.00522 126 2PZ -0.00858 -0.01257 -0.00484 -0.02355 -0.00968 127 3S -0.02679 -0.03651 -0.00836 -0.03284 -0.01052 128 3PX -0.00720 0.01893 -0.00286 0.01681 -0.00719 129 3PY 0.00121 0.01116 -0.00189 0.01695 0.00266 130 3PZ -0.01032 -0.02235 -0.00382 -0.01115 -0.00539 131 4XX -0.00031 -0.00063 -0.00044 0.00097 -0.00151 132 4YY 0.00053 0.00369 0.00007 0.00053 0.00164 133 4ZZ 0.00026 -0.00094 -0.00025 0.00010 0.00010 134 4XY -0.00085 0.00012 -0.00013 0.00241 0.00008 135 4XZ -0.00048 -0.00182 0.00009 -0.00406 -0.00020 136 4YZ 0.00053 -0.00065 0.00021 -0.00252 0.00096 137 17 C 1S -0.00247 0.00250 -0.00146 0.00506 -0.00228 138 2S 0.00326 -0.00432 0.00201 -0.00646 0.00320 139 2PX -0.01052 0.01474 -0.00442 0.04806 -0.01129 140 2PY -0.01050 0.02088 -0.00592 0.06640 -0.01256 141 2PZ 0.00034 -0.00079 0.00077 0.01066 0.00324 142 3S 0.01729 -0.01472 0.00700 -0.02350 0.01200 143 3PX -0.00538 0.00955 -0.00872 0.03324 -0.00580 144 3PY -0.01183 0.01932 -0.00217 0.04974 -0.01093 145 3PZ -0.00358 -0.00355 0.00163 0.01821 -0.00281 146 4XX -0.00080 0.00081 -0.00015 0.00260 -0.00076 147 4YY 0.00014 0.00068 -0.00028 -0.00132 0.00021 148 4ZZ -0.00027 -0.00046 -0.00026 -0.00051 0.00002 149 4XY -0.00001 0.00001 0.00030 -0.00190 0.00045 150 4XZ -0.00017 0.00086 -0.00029 0.00113 -0.00033 151 4YZ 0.00008 0.00117 0.00033 0.00093 0.00008 152 18 H 1S -0.00208 0.00313 -0.00017 0.01395 -0.00684 153 2S -0.00672 0.01062 0.00033 0.03204 -0.01308 154 19 H 1S -0.00493 -0.01301 -0.00258 -0.02192 -0.01039 155 2S 0.01332 0.00105 0.00321 -0.01601 -0.00217 156 20 H 1S -0.00333 0.00018 0.00125 0.00835 -0.00378 157 2S -0.01127 0.00031 0.00297 0.02173 -0.00922 158 21 H 1S 0.00255 -0.00003 0.00019 -0.00592 0.00587 159 2S 0.00161 0.00246 0.00261 -0.00469 0.00808 160 22 O 1S 0.00059 0.00037 0.00041 -0.00489 0.00039 161 2S -0.00108 -0.00066 -0.00025 0.01225 -0.00091 162 2PX 0.00525 -0.00807 0.00167 -0.03073 0.00183 163 2PY 0.00520 -0.00858 0.00459 -0.03590 0.00687 164 2PZ -0.00214 0.00008 -0.00242 0.01186 -0.00425 165 3S -0.00339 -0.00698 -0.00506 0.01359 -0.00147 166 3PX 0.00447 -0.00906 0.00125 -0.03047 0.00229 167 3PY 0.00518 -0.00780 0.00547 -0.02873 0.00617 168 3PZ -0.00125 -0.00074 -0.00191 0.00689 -0.00280 169 4XX -0.00005 0.00041 0.00037 0.00074 -0.00006 170 4YY 0.00048 -0.00026 0.00051 -0.00159 0.00035 171 4ZZ 0.00014 0.00004 0.00005 0.00021 -0.00005 172 4XY -0.00009 -0.00002 0.00014 -0.00053 -0.00008 173 4XZ 0.00009 0.00011 -0.00004 -0.00006 -0.00010 174 4YZ 0.00011 -0.00029 0.00001 -0.00152 0.00013 175 23 O 1S -0.00111 -0.00371 -0.00109 -0.00155 0.00071 176 2S 0.00124 0.00679 0.00234 -0.00300 -0.00098 177 2PX 0.00841 -0.00340 0.00211 -0.03275 0.03341 178 2PY -0.00048 -0.01532 -0.00093 -0.01343 0.01572 179 2PZ -0.00205 0.00018 0.00206 0.03549 -0.00288 180 3S 0.01185 0.02855 0.00687 0.01108 0.00007 181 3PX 0.00828 -0.00060 0.00217 -0.02359 0.02472 182 3PY -0.00167 -0.01531 0.00032 -0.01575 0.01213 183 3PZ -0.00237 -0.00127 0.00053 0.02546 -0.00169 184 4XX -0.00070 -0.00008 0.00015 -0.00033 0.00031 185 4YY -0.00081 -0.00191 -0.00015 -0.00072 -0.00058 186 4ZZ -0.00036 -0.00058 -0.00020 -0.00274 0.00001 187 4XY -0.00006 -0.00037 -0.00003 0.00093 0.00010 188 4XZ -0.00042 -0.00045 -0.00006 0.00078 -0.00133 189 4YZ 0.00007 0.00087 0.00031 0.00088 -0.00047 76 77 78 79 80 76 3PY 0.08894 77 3PZ -0.00399 0.08740 78 4XX 0.00411 0.00421 0.00156 79 4YY -0.00655 0.00340 -0.00066 0.00161 80 4ZZ 0.00060 -0.00600 -0.00029 -0.00038 0.00123 81 4XY -0.00512 0.00077 -0.00001 0.00012 -0.00003 82 4XZ 0.00046 0.00034 0.00052 -0.00036 -0.00016 83 4YZ 0.00648 -0.00089 0.00031 -0.00053 0.00020 84 10 H 1S 0.02310 0.04111 0.01314 -0.00783 -0.00511 85 2S 0.02448 0.03435 0.01364 -0.00873 -0.00338 86 11 H 1S -0.11388 0.04155 -0.00705 0.01312 -0.00578 87 2S -0.09997 0.03170 -0.00742 0.01314 -0.00444 88 12 C 1S -0.00123 0.01339 0.00191 0.00213 -0.00691 89 2S 0.00547 -0.04076 -0.00471 -0.00499 0.01194 90 2PX 0.00001 -0.00993 0.00005 0.00084 0.00006 91 2PY -0.00955 0.01499 -0.00084 0.00014 -0.00050 92 2PZ -0.00030 -0.14739 -0.00779 -0.00739 0.00832 93 3S 0.00318 -0.02728 -0.00345 -0.00733 0.01334 94 3PX 0.00269 -0.00691 -0.00062 0.00072 0.00028 95 3PY -0.00936 0.00758 -0.00042 0.00053 -0.00060 96 3PZ -0.00758 -0.06679 -0.00364 -0.00364 0.00464 97 4XX -0.00042 0.00364 0.00014 0.00031 -0.00023 98 4YY 0.00053 0.00364 0.00031 0.00003 -0.00009 99 4ZZ -0.00060 -0.00464 -0.00023 -0.00009 -0.00007 100 4XY 0.00054 -0.00122 -0.00004 0.00002 0.00008 101 4XZ 0.00002 -0.00018 0.00041 -0.00030 -0.00007 102 4YZ 0.00558 -0.00026 0.00029 -0.00041 0.00008 103 13 H 1S -0.00205 0.01691 -0.00097 0.00168 0.00191 104 2S -0.00787 0.02234 -0.00103 0.00396 -0.00144 105 14 H 1S 0.01771 0.01206 0.00160 -0.00159 0.00270 106 2S 0.02212 0.01847 0.00324 -0.00110 -0.00044 107 15 C 1S 0.00122 0.00091 0.00011 -0.00031 0.00000 108 2S -0.00217 -0.00357 -0.00036 0.00073 -0.00023 109 2PX -0.00060 -0.00067 -0.00016 0.00043 -0.00010 110 2PY 0.00153 0.00550 0.00065 -0.00097 0.00021 111 2PZ -0.00584 -0.00294 -0.00087 0.00138 -0.00013 112 3S -0.00265 -0.00542 -0.00076 0.00106 -0.00024 113 3PX 0.00013 -0.00114 -0.00051 0.00064 -0.00019 114 3PY -0.00042 -0.00044 0.00032 -0.00011 -0.00020 115 3PZ -0.00172 -0.00378 -0.00110 0.00129 -0.00032 116 4XX -0.00010 0.00011 -0.00001 -0.00003 0.00001 117 4YY -0.00009 0.00031 0.00017 -0.00020 0.00009 118 4ZZ 0.00010 -0.00016 -0.00011 0.00015 -0.00006 119 4XY 0.00010 0.00035 0.00008 -0.00006 0.00001 120 4XZ -0.00042 -0.00011 -0.00009 0.00010 -0.00003 121 4YZ 0.00061 -0.00048 -0.00009 0.00004 -0.00004 122 16 C 1S 0.00698 0.00303 0.00050 -0.00136 0.00003 123 2S -0.01247 -0.00508 -0.00107 0.00219 -0.00022 124 2PX 0.00749 0.00327 0.00251 -0.00482 0.00169 125 2PY 0.00066 0.01966 0.00457 -0.00744 0.00284 126 2PZ -0.00632 -0.00941 -0.00135 0.00215 -0.00071 127 3S -0.01724 -0.01615 -0.00270 0.00463 -0.00125 128 3PX 0.00773 0.00600 0.00178 -0.00364 0.00131 129 3PY -0.00040 0.01069 0.00276 -0.00475 0.00209 130 3PZ -0.00820 -0.00503 -0.00257 0.00286 -0.00033 131 4XX -0.00054 0.00021 0.00012 -0.00012 0.00008 132 4YY 0.00120 -0.00009 -0.00011 0.00008 -0.00006 133 4ZZ 0.00021 -0.00016 0.00000 -0.00005 0.00005 134 4XY 0.00067 -0.00049 -0.00026 0.00026 -0.00009 135 4XZ -0.00018 -0.00080 -0.00005 0.00012 -0.00007 136 4YZ -0.00016 0.00030 0.00006 -0.00002 -0.00005 137 17 C 1S 0.00016 -0.00059 -0.00016 -0.00015 0.00001 138 2S 0.00019 -0.00054 0.00035 0.00025 -0.00008 139 2PX -0.00111 0.00525 0.00004 -0.00074 0.00048 140 2PY 0.00533 0.00025 0.00044 -0.00239 0.00133 141 2PZ -0.00062 0.00521 0.00031 -0.00105 0.00075 142 3S -0.00234 0.00615 -0.00020 0.00063 -0.00002 143 3PX 0.00066 -0.00081 0.00019 -0.00096 0.00066 144 3PY 0.00345 0.00337 -0.00017 -0.00100 0.00067 145 3PZ -0.00167 0.00512 -0.00081 0.00021 0.00047 146 4XX 0.00021 0.00006 0.00003 -0.00007 0.00001 147 4YY 0.00064 -0.00024 -0.00002 -0.00006 0.00003 148 4ZZ -0.00060 -0.00012 -0.00003 0.00007 -0.00001 149 4XY -0.00029 0.00101 0.00006 -0.00009 0.00005 150 4XZ 0.00053 0.00020 0.00018 -0.00034 0.00013 151 4YZ 0.00002 0.00104 0.00023 -0.00035 0.00013 152 18 H 1S 0.00034 0.00267 0.00070 -0.00083 0.00030 153 2S 0.00214 0.00669 0.00139 -0.00196 0.00080 154 19 H 1S -0.00374 -0.00556 0.00030 -0.00003 0.00008 155 2S 0.00226 0.00098 0.00254 -0.00259 0.00051 156 20 H 1S -0.00247 0.00017 -0.00040 0.00117 -0.00054 157 2S -0.00375 0.00075 -0.00129 0.00199 -0.00065 158 21 H 1S -0.00051 -0.00053 -0.00019 0.00010 -0.00005 159 2S 0.00073 0.00162 -0.00057 0.00038 -0.00008 160 22 O 1S -0.00124 0.00170 0.00011 -0.00013 0.00003 161 2S 0.00373 -0.00436 -0.00034 0.00034 -0.00012 162 2PX 0.00085 -0.00401 -0.00073 0.00118 -0.00025 163 2PY -0.00294 0.00522 -0.00047 0.00105 -0.00047 164 2PZ 0.00707 -0.00814 -0.00049 0.00003 -0.00019 165 3S 0.00142 -0.00753 -0.00058 0.00070 -0.00016 166 3PX -0.00030 -0.00307 -0.00052 0.00099 -0.00025 167 3PY -0.00212 0.00357 -0.00048 0.00108 -0.00051 168 3PZ 0.00480 -0.00664 -0.00030 0.00013 -0.00027 169 4XX -0.00005 0.00043 -0.00004 0.00003 0.00000 170 4YY 0.00004 0.00025 0.00005 0.00000 -0.00003 171 4ZZ 0.00025 -0.00046 -0.00003 0.00003 -0.00003 172 4XY -0.00008 0.00030 0.00001 -0.00001 0.00001 173 4XZ 0.00024 -0.00008 0.00001 -0.00005 0.00003 174 4YZ -0.00009 0.00002 -0.00004 0.00007 -0.00004 175 23 O 1S -0.00042 -0.00367 -0.00048 0.00051 -0.00008 176 2S -0.00191 0.00816 0.00113 -0.00101 0.00029 177 2PX -0.00615 -0.00409 -0.00235 0.00241 -0.00108 178 2PY 0.00447 -0.01166 -0.00363 0.00386 -0.00161 179 2PZ 0.01304 0.00111 -0.00057 -0.00036 -0.00047 180 3S 0.01174 0.01352 0.00269 -0.00312 0.00022 181 3PX -0.00191 -0.00476 -0.00196 0.00227 -0.00116 182 3PY -0.00004 -0.00814 -0.00273 0.00320 -0.00123 183 3PZ 0.00761 0.00040 -0.00060 -0.00004 -0.00027 184 4XX -0.00005 0.00009 -0.00001 -0.00004 0.00002 185 4YY -0.00083 -0.00053 -0.00019 0.00032 -0.00008 186 4ZZ -0.00091 -0.00032 0.00003 0.00003 0.00004 187 4XY 0.00011 -0.00013 -0.00010 0.00010 -0.00002 188 4XZ 0.00027 -0.00010 0.00003 0.00000 -0.00001 189 4YZ -0.00015 0.00069 0.00016 -0.00017 0.00006 81 82 83 84 85 81 4XY 0.00065 82 4XZ 0.00032 0.00095 83 4YZ -0.00040 -0.00001 0.00089 84 10 H 1S 0.00470 0.01047 0.00170 0.21677 85 2S 0.00364 0.00946 0.00232 0.17930 0.17241 86 11 H 1S 0.00626 -0.00220 -0.00990 -0.02461 -0.05553 87 2S 0.00503 -0.00252 -0.00889 -0.05111 -0.06291 88 12 C 1S 0.00003 0.00016 -0.00027 0.00750 0.00827 89 2S -0.00021 -0.00014 0.00034 -0.01927 -0.01896 90 2PX -0.00033 -0.01102 -0.00061 -0.02138 -0.03578 91 2PY 0.00040 -0.00058 -0.01106 -0.00768 -0.02007 92 2PZ 0.00087 0.00013 0.00012 -0.02963 -0.05420 93 3S 0.00019 -0.00030 0.00013 -0.02029 -0.01040 94 3PX -0.00054 -0.00516 0.00008 -0.01669 -0.02286 95 3PY 0.00054 -0.00002 -0.00558 -0.00205 -0.00787 96 3PZ 0.00122 -0.00018 -0.00026 -0.01691 -0.02234 97 4XX -0.00004 -0.00041 -0.00029 -0.00097 -0.00103 98 4YY 0.00002 0.00030 0.00041 0.00168 0.00396 99 4ZZ 0.00008 0.00007 -0.00008 0.00191 -0.00144 100 4XY -0.00005 -0.00025 0.00033 -0.00076 -0.00070 101 4XZ 0.00025 0.00079 0.00011 0.00760 0.00746 102 4YZ -0.00033 0.00011 0.00073 0.00208 0.00259 103 13 H 1S -0.00076 -0.00760 -0.00208 -0.02802 -0.03300 104 2S -0.00070 -0.00746 -0.00259 -0.03300 -0.03951 105 14 H 1S -0.00077 0.00233 0.00756 0.01642 0.03288 106 2S -0.00066 0.00265 0.00705 0.02854 0.04383 107 15 C 1S -0.00012 0.00000 -0.00001 0.00065 0.00001 108 2S 0.00023 0.00009 0.00000 -0.00191 0.00066 109 2PX 0.00011 -0.00009 -0.00004 -0.00138 0.00251 110 2PY -0.00023 -0.00020 0.00000 0.00270 0.00041 111 2PZ 0.00014 -0.00001 -0.00032 -0.00507 -0.00586 112 3S 0.00033 0.00014 0.00002 -0.00318 -0.00051 113 3PX 0.00010 0.00010 0.00001 -0.00103 -0.00150 114 3PY 0.00014 -0.00003 -0.00003 0.00186 0.00212 115 3PZ 0.00001 0.00000 -0.00037 -0.00537 -0.00797 116 4XX -0.00002 0.00002 0.00001 0.00012 -0.00048 117 4YY -0.00003 -0.00004 0.00000 0.00052 0.00096 118 4ZZ 0.00003 0.00001 -0.00001 -0.00043 -0.00048 119 4XY -0.00001 -0.00004 -0.00001 0.00003 0.00060 120 4XZ -0.00001 0.00003 0.00000 -0.00021 -0.00118 121 4YZ -0.00003 0.00001 -0.00002 -0.00038 -0.00090 122 16 C 1S -0.00042 0.00008 0.00038 0.00527 0.00154 123 2S 0.00107 -0.00035 -0.00071 -0.00989 -0.00350 124 2PX 0.00008 -0.00084 0.00003 0.00529 0.01675 125 2PY -0.00081 -0.00036 0.00066 0.02034 0.01467 126 2PZ 0.00036 0.00022 -0.00040 -0.00878 -0.00001 127 3S 0.00062 -0.00098 -0.00136 -0.03048 -0.02129 128 3PX -0.00031 -0.00062 0.00051 0.00562 0.00795 129 3PY -0.00061 -0.00028 0.00007 0.00988 0.00873 130 3PZ 0.00055 -0.00030 -0.00068 -0.01592 -0.01604 131 4XX 0.00001 -0.00002 -0.00004 0.00013 0.00120 132 4YY -0.00013 0.00010 0.00012 0.00064 -0.00125 133 4ZZ 0.00004 -0.00003 -0.00001 -0.00016 0.00008 134 4XY -0.00010 0.00002 0.00001 -0.00112 -0.00224 135 4XZ 0.00011 -0.00001 -0.00007 -0.00061 0.00075 136 4YZ 0.00005 0.00003 -0.00003 0.00028 0.00041 137 17 C 1S -0.00023 -0.00005 0.00002 -0.00089 -0.00225 138 2S 0.00039 0.00009 0.00012 0.00093 0.00354 139 2PX -0.00103 -0.00021 0.00053 -0.00171 -0.00986 140 2PY -0.00156 -0.00041 0.00015 0.00030 -0.01052 141 2PZ 0.00014 -0.00071 -0.00039 -0.00055 -0.00519 142 3S 0.00133 0.00091 0.00068 0.00694 0.00815 143 3PX -0.00086 -0.00004 -0.00011 -0.00150 -0.00609 144 3PY -0.00122 -0.00033 0.00054 -0.00101 -0.01119 145 3PZ -0.00003 -0.00057 -0.00060 -0.00437 -0.01101 146 4XX -0.00007 -0.00001 0.00004 -0.00001 -0.00021 147 4YY -0.00001 0.00002 -0.00007 0.00022 0.00037 148 4ZZ 0.00003 -0.00003 0.00001 -0.00037 -0.00044 149 4XY 0.00002 0.00000 0.00000 0.00021 0.00034 150 4XZ -0.00001 -0.00007 -0.00001 0.00054 0.00087 151 4YZ -0.00002 -0.00005 0.00004 0.00092 0.00096 152 18 H 1S -0.00015 -0.00026 0.00000 0.00165 0.00413 153 2S -0.00051 -0.00047 0.00004 0.00327 0.00566 154 19 H 1S 0.00093 -0.00025 -0.00049 -0.00266 0.01259 155 2S 0.00077 0.00041 0.00004 0.01601 0.03128 156 20 H 1S -0.00018 0.00017 0.00033 -0.00222 -0.00346 157 2S -0.00048 -0.00043 -0.00003 -0.00825 -0.01426 158 21 H 1S 0.00000 0.00018 0.00003 0.00038 -0.00304 159 2S -0.00012 0.00031 0.00004 0.00004 -0.00684 160 22 O 1S 0.00006 0.00003 0.00017 0.00093 0.00142 161 2S -0.00013 0.00002 -0.00034 -0.00183 -0.00309 162 2PX 0.00038 0.00034 -0.00016 -0.00091 0.00475 163 2PY 0.00064 0.00013 0.00025 -0.00018 0.00321 164 2PZ -0.00020 0.00009 -0.00005 -0.00170 -0.00049 165 3S -0.00016 -0.00041 -0.00126 -0.00731 -0.00847 166 3PX 0.00046 0.00017 -0.00030 -0.00141 0.00447 167 3PY 0.00058 0.00025 0.00023 0.00047 0.00269 168 3PZ -0.00013 0.00005 -0.00013 -0.00154 -0.00017 169 4XX -0.00002 0.00004 0.00003 0.00013 -0.00029 170 4YY 0.00004 0.00003 0.00004 0.00042 0.00082 171 4ZZ 0.00001 0.00003 0.00002 0.00010 0.00013 172 4XY 0.00001 -0.00001 0.00001 0.00006 0.00020 173 4XZ -0.00001 -0.00001 -0.00001 0.00006 0.00020 174 4YZ 0.00002 0.00001 0.00002 -0.00007 0.00013 175 23 O 1S 0.00004 0.00009 -0.00014 -0.00258 -0.00236 176 2S 0.00001 -0.00023 0.00024 0.00478 0.00442 177 2PX 0.00013 0.00117 0.00008 -0.00315 -0.02458 178 2PY 0.00019 0.00050 -0.00018 -0.01275 -0.02354 179 2PZ -0.00045 -0.00027 -0.00002 -0.00189 -0.00793 180 3S -0.00008 -0.00005 0.00112 0.01925 0.01853 181 3PX 0.00011 0.00101 0.00018 -0.00138 -0.01707 182 3PY 0.00015 0.00031 -0.00027 -0.01150 -0.01922 183 3PZ -0.00037 -0.00016 -0.00008 -0.00251 -0.00761 184 4XX -0.00003 -0.00001 -0.00001 -0.00038 -0.00064 185 4YY 0.00002 -0.00002 -0.00006 -0.00134 -0.00120 186 4ZZ 0.00002 -0.00002 -0.00001 -0.00040 0.00027 187 4XY -0.00002 0.00002 -0.00001 -0.00033 -0.00069 188 4XZ 0.00000 -0.00003 -0.00002 -0.00017 0.00077 189 4YZ -0.00001 -0.00002 0.00001 0.00065 0.00086 86 87 88 89 90 86 11 H 1S 0.21519 87 2S 0.17214 0.15964 88 12 C 1S 0.00849 0.01082 2.05093 89 2S -0.02092 -0.02314 -0.05356 0.30675 90 2PX 0.00813 0.01879 -0.00106 0.00015 0.40015 91 2PY 0.02233 0.03249 0.00216 -0.00247 0.00826 92 2PZ -0.02680 -0.05106 0.00197 -0.00049 -0.00398 93 3S -0.03329 -0.03855 -0.18821 0.28344 -0.02951 94 3PX 0.00087 0.00801 -0.00065 0.00479 0.17903 95 3PY 0.01771 0.02212 -0.00084 -0.00408 -0.00023 96 3PZ -0.01206 -0.01847 -0.00045 -0.00297 -0.00087 97 4XX 0.00160 0.00324 -0.01720 -0.00155 0.01441 98 4YY -0.00159 -0.00110 -0.01716 -0.00165 -0.01103 99 4ZZ 0.00270 -0.00044 -0.01550 -0.00526 -0.00028 100 4XY -0.00077 -0.00066 -0.00087 0.00221 0.00893 101 4XZ -0.00233 -0.00265 0.00108 -0.00202 -0.01458 102 4YZ -0.00756 -0.00705 -0.00095 0.00184 -0.00100 103 13 H 1S 0.01642 0.02854 -0.05232 0.10153 0.24609 104 2S 0.03288 0.04383 -0.00563 0.02059 0.22660 105 14 H 1S -0.03097 -0.03287 -0.05287 0.10266 -0.06953 106 2S -0.03287 -0.03048 -0.00681 0.02188 -0.06412 107 15 C 1S -0.00085 -0.00217 -0.00054 0.00085 -0.00008 108 2S 0.00272 0.00712 0.00146 -0.00316 0.00042 109 2PX 0.00156 0.00119 0.00051 -0.00143 -0.00197 110 2PY -0.00323 -0.00980 -0.00150 0.00258 0.00053 111 2PZ 0.00622 0.00907 -0.00098 0.00131 0.00262 112 3S 0.00387 0.00947 0.00214 -0.00368 0.00090 113 3PX 0.00187 0.00585 0.00081 -0.00134 0.00105 114 3PY 0.00004 0.00267 0.00085 -0.00244 0.00502 115 3PZ 0.00696 0.01009 -0.00014 0.00061 0.00317 116 4XX -0.00005 0.00007 -0.00012 0.00020 0.00029 117 4YY -0.00081 -0.00244 -0.00030 0.00069 -0.00026 118 4ZZ 0.00063 0.00160 0.00022 -0.00059 0.00003 119 4XY -0.00022 -0.00119 -0.00006 0.00001 -0.00048 120 4XZ 0.00038 0.00057 0.00009 -0.00026 -0.00009 121 4YZ 0.00036 0.00069 0.00013 0.00007 0.00022 122 16 C 1S -0.00569 -0.00774 -0.00111 0.00217 -0.00247 123 2S 0.01142 0.01692 0.00181 -0.00414 0.00326 124 2PX -0.01420 -0.03320 -0.00636 0.01399 -0.01052 125 2PY -0.02670 -0.06151 -0.00869 0.01777 -0.01050 126 2PZ 0.00982 0.01884 0.00054 -0.00136 -0.00034 127 3S 0.02483 0.03965 0.00590 -0.00783 0.01729 128 3PX -0.01523 -0.03098 -0.00573 0.00704 -0.00538 129 3PY -0.01504 -0.03713 -0.00658 0.01730 -0.01183 130 3PZ 0.01742 0.02693 0.00087 -0.00302 0.00358 131 4XX -0.00012 -0.00138 -0.00043 0.00076 -0.00080 132 4YY -0.00108 -0.00019 -0.00012 0.00019 0.00014 133 4ZZ 0.00009 0.00024 0.00005 0.00008 -0.00027 134 4XY 0.00077 0.00156 0.00013 -0.00013 -0.00001 135 4XZ 0.00087 0.00221 0.00020 -0.00039 0.00017 136 4YZ 0.00011 0.00081 0.00017 -0.00072 -0.00008 137 17 C 1S -0.00017 -0.00101 -0.00252 0.00388 0.00374 138 2S -0.00010 0.00165 0.00480 -0.00790 -0.00642 139 2PX -0.00462 -0.02402 -0.00118 0.00214 -0.00897 140 2PY -0.00824 -0.02949 -0.00742 0.02077 0.00451 141 2PZ -0.00090 -0.00627 -0.00329 0.00691 0.00858 142 3S 0.00309 0.00911 0.00751 -0.01862 -0.02679 143 3PX -0.00481 -0.01616 -0.00045 0.00999 -0.00720 144 3PY -0.00533 -0.02228 -0.00620 0.00786 0.00121 145 3PZ 0.00560 0.00152 -0.00413 0.00703 0.01032 146 4XX -0.00032 -0.00144 -0.00016 -0.00010 -0.00031 147 4YY -0.00021 0.00068 -0.00102 0.00157 0.00053 148 4ZZ 0.00033 0.00028 0.00005 -0.00062 0.00026 149 4XY -0.00034 -0.00062 0.00002 -0.00007 -0.00085 150 4XZ -0.00108 -0.00220 -0.00076 0.00131 0.00048 151 4YZ -0.00129 -0.00305 -0.00019 0.00037 -0.00053 152 18 H 1S -0.00321 -0.01108 -0.00114 0.00218 -0.00208 153 2S -0.00781 -0.02543 -0.00344 0.00717 -0.00672 154 19 H 1S 0.00330 0.00435 -0.00055 0.00176 -0.00333 155 2S -0.00996 -0.01571 -0.00210 0.00548 -0.01127 156 20 H 1S 0.00274 0.00043 0.00421 -0.00921 -0.00493 157 2S 0.00830 0.00474 0.00015 -0.00447 0.01332 158 21 H 1S 0.00041 0.00364 0.00010 0.00011 0.00255 159 2S 0.00112 0.00547 -0.00052 0.00168 0.00161 160 22 O 1S -0.00084 -0.00168 0.00044 -0.00157 -0.00111 161 2S 0.00221 0.00459 -0.00137 0.00300 0.00124 162 2PX 0.00468 0.02097 -0.00003 0.00152 0.00841 163 2PY 0.00346 0.01451 0.00296 -0.01008 -0.00048 164 2PZ 0.00090 0.00447 0.00165 0.00188 0.00205 165 3S 0.00627 0.01141 -0.00054 0.01055 0.01185 166 3PX 0.00449 0.01876 0.00059 0.00081 0.00828 167 3PY 0.00397 0.01389 0.00206 -0.00959 -0.00167 168 3PZ 0.00110 0.00491 0.00172 0.00105 0.00237 169 4XX 0.00004 -0.00022 -0.00034 -0.00011 -0.00070 170 4YY -0.00013 0.00012 0.00012 -0.00090 -0.00081 171 4ZZ 0.00009 0.00034 -0.00010 -0.00042 -0.00036 172 4XY -0.00004 -0.00016 -0.00013 -0.00010 -0.00006 173 4XZ -0.00015 0.00001 -0.00005 0.00045 0.00042 174 4YZ 0.00016 0.00071 0.00009 -0.00065 -0.00007 175 23 O 1S 0.00283 0.00487 0.00015 0.00042 0.00059 176 2S -0.00546 -0.01002 -0.00021 -0.00070 -0.00108 177 2PX 0.00972 0.02836 0.00361 -0.00759 0.00525 178 2PY 0.01672 0.04161 0.00393 -0.00729 0.00520 179 2PZ 0.00082 0.00280 0.00083 0.00074 0.00214 180 3S -0.02005 -0.02791 -0.00063 -0.00499 -0.00339 181 3PX 0.00718 0.02416 0.00369 -0.00831 0.00447 182 3PY 0.01460 0.03392 0.00366 -0.00588 0.00518 183 3PZ 0.00186 0.00266 0.00033 0.00159 0.00125 184 4XX 0.00007 -0.00001 -0.00004 0.00041 -0.00005 185 4YY 0.00151 0.00237 0.00027 -0.00037 0.00048 186 4ZZ 0.00015 0.00023 0.00008 0.00010 0.00014 187 4XY 0.00045 0.00068 0.00001 0.00003 -0.00009 188 4XZ 0.00006 -0.00009 0.00000 0.00006 -0.00009 189 4YZ -0.00072 -0.00189 -0.00015 0.00024 -0.00011 91 92 93 94 95 91 2PY 0.39946 92 2PZ 0.00273 0.38112 93 3S 0.02739 0.00449 0.31660 94 3PX -0.00273 -0.00166 -0.01441 0.08364 95 3PY 0.18488 0.00135 0.01343 -0.00470 0.08894 96 3PZ 0.00883 0.17478 0.00454 -0.00054 0.00399 97 4XX 0.00941 -0.01006 -0.00144 0.00604 0.00411 98 4YY -0.01424 -0.00838 0.00061 -0.00441 -0.00655 99 4ZZ 0.00118 0.01525 -0.00513 -0.00025 0.00060 100 4XY -0.01148 -0.00052 0.00055 0.00403 -0.00512 101 4XZ -0.00121 0.00053 -0.00172 -0.00671 -0.00046 102 4YZ -0.01373 -0.00047 0.00145 -0.00022 -0.00648 103 13 H 1S 0.05698 -0.09045 0.07881 0.11026 0.02310 104 2S 0.05727 -0.07746 -0.00345 0.09887 0.02448 105 14 H 1S -0.24469 -0.08048 0.08698 -0.02495 -0.11388 106 2S -0.21796 -0.06587 0.00977 -0.02282 -0.09997 107 15 C 1S 0.00145 -0.00079 0.00408 -0.00031 0.00122 108 2S -0.00494 0.00162 -0.01164 0.00058 -0.00217 109 2PX -0.00241 0.00040 -0.00015 -0.00483 -0.00060 110 2PY 0.00379 -0.00213 0.01698 -0.00192 0.00153 111 2PZ 0.00601 -0.00249 0.00749 0.00000 0.00584 112 3S -0.00726 0.00446 -0.01288 0.00071 -0.00265 113 3PX -0.00148 0.00002 -0.00580 0.00192 0.00013 114 3PY -0.00254 -0.00088 -0.00460 0.00325 -0.00042 115 3PZ 0.00593 -0.00186 -0.00563 0.00148 0.00172 116 4XX 0.00015 -0.00007 -0.00024 0.00077 -0.00010 117 4YY 0.00092 0.00011 0.00219 -0.00111 -0.00009 118 4ZZ -0.00083 -0.00006 -0.00108 0.00035 0.00010 119 4XY 0.00004 -0.00004 0.00198 -0.00125 0.00010 120 4XZ 0.00002 -0.00008 0.00025 -0.00107 0.00042 121 4YZ 0.00021 -0.00007 -0.00194 -0.00010 -0.00061 122 16 C 1S 0.00250 0.00146 0.00506 -0.00228 0.00016 123 2S -0.00432 -0.00201 -0.00646 0.00320 0.00019 124 2PX 0.01474 0.00442 0.04806 -0.01129 -0.00111 125 2PY 0.02088 0.00592 0.06640 -0.01256 0.00533 126 2PZ 0.00079 0.00077 -0.01066 -0.00324 0.00062 127 3S -0.01472 -0.00700 -0.02350 0.01200 -0.00234 128 3PX 0.00955 0.00872 0.03324 -0.00580 0.00066 129 3PY 0.01932 0.00217 0.04974 -0.01093 0.00345 130 3PZ 0.00355 0.00163 -0.01821 0.00281 0.00167 131 4XX 0.00081 0.00015 0.00260 -0.00076 0.00021 132 4YY 0.00068 0.00028 -0.00132 0.00021 0.00064 133 4ZZ -0.00046 0.00026 -0.00051 0.00002 -0.00060 134 4XY 0.00001 -0.00030 -0.00190 0.00045 -0.00029 135 4XZ -0.00086 -0.00029 -0.00113 0.00033 -0.00053 136 4YZ -0.00117 0.00033 -0.00093 -0.00008 -0.00002 137 17 C 1S 0.00833 -0.00134 0.01272 0.00322 0.00698 138 2S -0.01838 0.00289 -0.02731 -0.00394 -0.01247 139 2PX 0.00752 0.00437 0.01480 -0.01192 0.00749 140 2PY 0.02875 -0.00193 0.02701 0.00522 0.00066 141 2PZ 0.01257 -0.00484 0.02355 0.00968 0.00632 142 3S -0.03651 0.00836 -0.03284 -0.01052 -0.01724 143 3PX 0.01893 0.00286 0.01681 -0.00719 0.00773 144 3PY 0.01116 0.00189 0.01695 0.00266 -0.00040 145 3PZ 0.02235 -0.00382 0.01115 0.00539 0.00820 146 4XX -0.00063 0.00044 0.00097 -0.00151 -0.00054 147 4YY 0.00369 -0.00007 0.00053 0.00164 0.00120 148 4ZZ -0.00094 0.00025 0.00010 0.00010 0.00021 149 4XY 0.00012 0.00013 0.00241 0.00008 0.00067 150 4XZ 0.00182 0.00009 0.00406 0.00020 0.00018 151 4YZ 0.00065 0.00021 0.00252 -0.00096 0.00016 152 18 H 1S 0.00313 0.00017 0.01395 -0.00684 0.00034 153 2S 0.01062 -0.00033 0.03204 -0.01308 0.00214 154 19 H 1S 0.00018 -0.00125 0.00835 -0.00378 -0.00247 155 2S 0.00031 -0.00297 0.02173 -0.00922 -0.00375 156 20 H 1S -0.01301 0.00258 -0.02192 -0.01039 -0.00374 157 2S 0.00105 -0.00321 -0.01601 -0.00217 0.00226 158 21 H 1S -0.00003 -0.00019 -0.00592 0.00587 -0.00051 159 2S 0.00246 -0.00261 -0.00469 0.00808 0.00073 160 22 O 1S -0.00371 0.00109 -0.00155 0.00071 -0.00042 161 2S 0.00679 -0.00234 -0.00300 -0.00098 -0.00191 162 2PX -0.00340 -0.00211 -0.03275 0.03341 -0.00615 163 2PY -0.01532 0.00093 -0.01343 0.01572 0.00447 164 2PZ -0.00018 0.00206 -0.03549 0.00288 -0.01304 165 3S 0.02855 -0.00687 0.01108 0.00007 0.01174 166 3PX -0.00060 -0.00217 -0.02359 0.02472 -0.00191 167 3PY -0.01531 -0.00032 -0.01575 0.01213 -0.00004 168 3PZ 0.00127 0.00053 -0.02546 0.00169 -0.00761 169 4XX -0.00008 -0.00015 -0.00033 0.00031 -0.00005 170 4YY -0.00191 0.00015 -0.00072 -0.00058 -0.00083 171 4ZZ -0.00058 0.00020 -0.00274 0.00001 -0.00091 172 4XY -0.00037 0.00003 0.00093 0.00010 0.00011 173 4XZ 0.00045 -0.00006 -0.00078 0.00133 -0.00027 174 4YZ -0.00087 0.00031 -0.00088 0.00047 0.00015 175 23 O 1S 0.00037 -0.00041 -0.00489 0.00039 -0.00124 176 2S -0.00066 0.00025 0.01225 -0.00091 0.00373 177 2PX -0.00807 -0.00167 -0.03073 0.00183 0.00085 178 2PY -0.00858 -0.00459 -0.03590 0.00687 -0.00294 179 2PZ -0.00008 -0.00242 -0.01186 0.00425 -0.00707 180 3S -0.00698 0.00506 0.01359 -0.00147 0.00142 181 3PX -0.00906 -0.00125 -0.03047 0.00229 -0.00030 182 3PY -0.00780 -0.00547 -0.02873 0.00617 -0.00212 183 3PZ 0.00074 -0.00191 -0.00689 0.00280 -0.00480 184 4XX 0.00041 -0.00037 0.00074 -0.00006 -0.00005 185 4YY -0.00026 -0.00051 -0.00159 0.00035 0.00004 186 4ZZ 0.00004 -0.00005 0.00021 -0.00005 0.00025 187 4XY -0.00002 -0.00014 -0.00053 -0.00008 -0.00008 188 4XZ -0.00011 -0.00004 0.00006 0.00010 -0.00024 189 4YZ 0.00029 0.00001 0.00152 -0.00013 0.00009 96 97 98 99 100 96 3PZ 0.08740 97 4XX -0.00421 0.00156 98 4YY -0.00340 -0.00066 0.00161 99 4ZZ 0.00600 -0.00029 -0.00038 0.00123 100 4XY -0.00077 -0.00001 0.00012 -0.00003 0.00065 101 4XZ 0.00034 -0.00052 0.00036 0.00016 -0.00032 102 4YZ -0.00089 -0.00031 0.00053 -0.00020 0.00040 103 13 H 1S -0.04111 0.01314 -0.00783 -0.00511 0.00470 104 2S -0.03435 0.01364 -0.00873 -0.00338 0.00364 105 14 H 1S -0.04155 -0.00705 0.01312 -0.00578 0.00626 106 2S -0.03170 -0.00742 0.01314 -0.00444 0.00503 107 15 C 1S -0.00091 0.00011 -0.00031 0.00000 -0.00012 108 2S 0.00357 -0.00036 0.00073 -0.00023 0.00023 109 2PX 0.00067 -0.00016 0.00043 -0.00010 0.00011 110 2PY -0.00550 0.00065 -0.00097 0.00021 -0.00023 111 2PZ -0.00294 0.00087 -0.00138 0.00013 -0.00014 112 3S 0.00542 -0.00076 0.00106 -0.00024 0.00033 113 3PX 0.00114 -0.00051 0.00064 -0.00019 0.00010 114 3PY 0.00044 0.00032 -0.00011 -0.00020 0.00014 115 3PZ -0.00378 0.00110 -0.00129 0.00032 -0.00001 116 4XX -0.00011 -0.00001 -0.00003 0.00001 -0.00002 117 4YY -0.00031 0.00017 -0.00020 0.00009 -0.00003 118 4ZZ 0.00016 -0.00011 0.00015 -0.00006 0.00003 119 4XY -0.00035 0.00008 -0.00006 0.00001 -0.00001 120 4XZ -0.00011 0.00009 -0.00010 0.00003 0.00001 121 4YZ -0.00048 0.00009 -0.00004 0.00004 0.00003 122 16 C 1S 0.00059 -0.00016 -0.00015 0.00001 -0.00023 123 2S 0.00054 0.00035 0.00025 -0.00008 0.00039 124 2PX -0.00525 0.00004 -0.00074 0.00048 -0.00103 125 2PY -0.00025 0.00044 -0.00239 0.00133 -0.00156 126 2PZ 0.00521 -0.00031 0.00105 -0.00075 -0.00014 127 3S -0.00615 -0.00020 0.00063 -0.00002 0.00133 128 3PX 0.00081 0.00019 -0.00096 0.00066 -0.00086 129 3PY -0.00337 -0.00017 -0.00100 0.00067 -0.00122 130 3PZ 0.00512 0.00081 -0.00021 -0.00047 0.00003 131 4XX -0.00006 0.00003 -0.00007 0.00001 -0.00007 132 4YY 0.00024 -0.00002 -0.00006 0.00003 -0.00001 133 4ZZ 0.00012 -0.00003 0.00007 -0.00001 0.00003 134 4XY -0.00101 0.00006 -0.00009 0.00005 0.00002 135 4XZ 0.00020 -0.00018 0.00034 -0.00013 0.00001 136 4YZ 0.00104 -0.00023 0.00035 -0.00013 0.00002 137 17 C 1S -0.00303 0.00050 -0.00136 0.00003 -0.00042 138 2S 0.00508 -0.00107 0.00219 -0.00022 0.00107 139 2PX -0.00327 0.00251 -0.00482 0.00169 0.00008 140 2PY -0.01966 0.00457 -0.00744 0.00284 -0.00081 141 2PZ -0.00941 0.00135 -0.00215 0.00071 -0.00036 142 3S 0.01615 -0.00270 0.00463 -0.00125 0.00062 143 3PX -0.00600 0.00178 -0.00364 0.00131 -0.00031 144 3PY -0.01069 0.00276 -0.00475 0.00209 -0.00061 145 3PZ -0.00503 0.00257 -0.00286 0.00033 -0.00055 146 4XX -0.00021 0.00012 -0.00012 0.00008 0.00001 147 4YY 0.00009 -0.00011 0.00008 -0.00006 -0.00013 148 4ZZ 0.00016 0.00000 -0.00005 0.00005 0.00004 149 4XY 0.00049 -0.00026 0.00026 -0.00009 -0.00010 150 4XZ -0.00080 0.00005 -0.00012 0.00007 -0.00011 151 4YZ 0.00030 -0.00006 0.00002 0.00005 -0.00005 152 18 H 1S -0.00267 0.00070 -0.00083 0.00030 -0.00015 153 2S -0.00669 0.00139 -0.00196 0.00080 -0.00051 154 19 H 1S -0.00017 -0.00040 0.00117 -0.00054 -0.00018 155 2S -0.00075 -0.00129 0.00199 -0.00065 -0.00048 156 20 H 1S 0.00556 0.00030 -0.00003 0.00008 0.00093 157 2S -0.00098 0.00254 -0.00259 0.00051 0.00077 158 21 H 1S 0.00053 -0.00019 0.00010 -0.00005 0.00000 159 2S -0.00162 -0.00057 0.00038 -0.00008 -0.00012 160 22 O 1S 0.00367 -0.00048 0.00051 -0.00008 0.00004 161 2S -0.00816 0.00113 -0.00101 0.00029 0.00001 162 2PX 0.00409 -0.00235 0.00241 -0.00108 0.00013 163 2PY 0.01166 -0.00363 0.00386 -0.00161 0.00019 164 2PZ 0.00111 0.00057 0.00036 0.00047 0.00045 165 3S -0.01352 0.00269 -0.00312 0.00022 -0.00008 166 3PX 0.00476 -0.00196 0.00227 -0.00116 0.00011 167 3PY 0.00814 -0.00273 0.00320 -0.00123 0.00015 168 3PZ 0.00040 0.00060 0.00004 0.00027 0.00037 169 4XX -0.00009 -0.00001 -0.00004 0.00002 -0.00003 170 4YY 0.00053 -0.00019 0.00032 -0.00008 0.00002 171 4ZZ 0.00032 0.00003 0.00003 0.00004 0.00002 172 4XY 0.00013 -0.00010 0.00010 -0.00002 -0.00002 173 4XZ -0.00010 -0.00003 0.00000 0.00001 0.00000 174 4YZ 0.00069 -0.00016 0.00017 -0.00006 0.00001 175 23 O 1S -0.00170 0.00011 -0.00013 0.00003 0.00006 176 2S 0.00436 -0.00034 0.00034 -0.00012 -0.00013 177 2PX 0.00401 -0.00073 0.00118 -0.00025 0.00038 178 2PY -0.00522 -0.00047 0.00105 -0.00047 0.00064 179 2PZ -0.00814 0.00049 -0.00003 0.00019 0.00020 180 3S 0.00753 -0.00058 0.00070 -0.00016 -0.00016 181 3PX 0.00307 -0.00052 0.00099 -0.00025 0.00046 182 3PY -0.00357 -0.00048 0.00108 -0.00051 0.00058 183 3PZ -0.00664 0.00030 -0.00013 0.00027 0.00013 184 4XX -0.00043 -0.00004 0.00003 0.00000 -0.00002 185 4YY -0.00025 0.00005 0.00000 -0.00003 0.00004 186 4ZZ 0.00046 -0.00003 0.00003 -0.00003 0.00001 187 4XY -0.00030 0.00001 -0.00001 0.00001 0.00001 188 4XZ -0.00008 -0.00001 0.00005 -0.00003 0.00001 189 4YZ 0.00002 0.00004 -0.00007 0.00004 -0.00002 101 102 103 104 105 101 4XZ 0.00095 102 4YZ -0.00001 0.00089 103 13 H 1S -0.01047 -0.00170 0.21677 104 2S -0.00946 -0.00232 0.17930 0.17241 105 14 H 1S 0.00220 0.00990 -0.02461 -0.05553 0.21519 106 2S 0.00252 0.00889 -0.05111 -0.06291 0.17214 107 15 C 1S 0.00000 0.00001 0.00065 0.00001 -0.00085 108 2S -0.00009 0.00000 -0.00191 0.00066 0.00272 109 2PX 0.00009 0.00004 -0.00138 0.00251 0.00156 110 2PY 0.00020 0.00000 0.00270 0.00041 -0.00323 111 2PZ -0.00001 -0.00032 0.00507 0.00586 -0.00622 112 3S -0.00014 -0.00002 -0.00318 -0.00051 0.00387 113 3PX -0.00010 -0.00001 -0.00103 -0.00150 0.00187 114 3PY 0.00003 0.00003 0.00186 0.00212 0.00004 115 3PZ 0.00000 -0.00037 0.00537 0.00797 -0.00696 116 4XX -0.00002 -0.00001 0.00012 -0.00048 -0.00005 117 4YY 0.00004 0.00000 0.00052 0.00096 -0.00081 118 4ZZ -0.00001 0.00001 -0.00043 -0.00048 0.00063 119 4XY 0.00004 0.00001 0.00003 0.00060 -0.00022 120 4XZ 0.00003 0.00000 0.00021 0.00118 -0.00038 121 4YZ 0.00001 -0.00002 0.00038 0.00090 -0.00036 122 16 C 1S 0.00005 -0.00002 -0.00089 -0.00225 -0.00017 123 2S -0.00009 -0.00012 0.00093 0.00354 -0.00010 124 2PX 0.00021 -0.00053 -0.00171 -0.00986 -0.00462 125 2PY 0.00041 -0.00015 0.00030 -0.01052 -0.00824 126 2PZ -0.00071 -0.00039 0.00055 0.00519 0.00090 127 3S -0.00091 -0.00068 0.00694 0.00815 0.00309 128 3PX 0.00004 0.00011 -0.00150 -0.00609 -0.00481 129 3PY 0.00033 -0.00054 -0.00101 -0.01119 -0.00533 130 3PZ -0.00057 -0.00060 0.00437 0.01101 -0.00560 131 4XX 0.00001 -0.00004 -0.00001 -0.00021 -0.00032 132 4YY -0.00002 0.00007 0.00022 0.00037 -0.00021 133 4ZZ 0.00003 -0.00001 -0.00037 -0.00044 0.00033 134 4XY 0.00000 0.00000 0.00021 0.00034 -0.00034 135 4XZ -0.00007 -0.00001 -0.00054 -0.00087 0.00108 136 4YZ -0.00005 0.00004 -0.00092 -0.00096 0.00129 137 17 C 1S -0.00008 -0.00038 0.00527 0.00154 -0.00569 138 2S 0.00035 0.00071 -0.00989 -0.00350 0.01142 139 2PX 0.00084 -0.00003 0.00529 0.01675 -0.01420 140 2PY 0.00036 -0.00066 0.02034 0.01467 -0.02670 141 2PZ 0.00022 -0.00040 0.00878 0.00001 -0.00982 142 3S 0.00098 0.00136 -0.03048 -0.02129 0.02483 143 3PX 0.00062 -0.00051 0.00562 0.00795 -0.01523 144 3PY 0.00028 -0.00007 0.00988 0.00873 -0.01504 145 3PZ -0.00030 -0.00068 0.01592 0.01604 -0.01742 146 4XX 0.00002 0.00004 0.00013 0.00120 -0.00012 147 4YY -0.00010 -0.00012 0.00064 -0.00125 -0.00108 148 4ZZ 0.00003 0.00001 -0.00016 0.00008 0.00009 149 4XY -0.00002 -0.00001 -0.00112 -0.00224 0.00077 150 4XZ -0.00001 -0.00007 0.00061 -0.00075 -0.00087 151 4YZ 0.00003 -0.00003 -0.00028 -0.00041 -0.00011 152 18 H 1S 0.00026 0.00000 0.00165 0.00413 -0.00321 153 2S 0.00047 -0.00004 0.00327 0.00566 -0.00781 154 19 H 1S -0.00017 -0.00033 -0.00222 -0.00346 0.00274 155 2S 0.00043 0.00003 -0.00825 -0.01426 0.00830 156 20 H 1S 0.00025 0.00049 -0.00266 0.01259 0.00330 157 2S -0.00041 -0.00004 0.01601 0.03128 -0.00996 158 21 H 1S -0.00018 -0.00003 0.00038 -0.00304 0.00041 159 2S -0.00031 -0.00004 0.00004 -0.00684 0.00112 160 22 O 1S -0.00009 0.00014 -0.00258 -0.00236 0.00283 161 2S 0.00023 -0.00024 0.00478 0.00442 -0.00546 162 2PX -0.00117 -0.00008 -0.00315 -0.02458 0.00972 163 2PY -0.00050 0.00018 -0.01275 -0.02354 0.01672 164 2PZ -0.00027 -0.00002 0.00189 0.00793 -0.00082 165 3S 0.00005 -0.00112 0.01925 0.01853 -0.02005 166 3PX -0.00101 -0.00018 -0.00138 -0.01707 0.00718 167 3PY -0.00031 0.00027 -0.01150 -0.01922 0.01460 168 3PZ -0.00016 -0.00008 0.00251 0.00761 -0.00186 169 4XX 0.00001 0.00001 -0.00038 -0.00064 0.00007 170 4YY 0.00002 0.00006 -0.00134 -0.00120 0.00151 171 4ZZ 0.00002 0.00001 -0.00040 0.00027 0.00015 172 4XY -0.00002 0.00001 -0.00033 -0.00069 0.00045 173 4XZ -0.00003 -0.00002 0.00017 -0.00077 -0.00006 174 4YZ -0.00002 0.00001 -0.00065 -0.00086 0.00072 175 23 O 1S -0.00003 -0.00017 0.00093 0.00142 -0.00084 176 2S -0.00002 0.00034 -0.00183 -0.00309 0.00221 177 2PX -0.00034 0.00016 -0.00091 0.00475 0.00468 178 2PY -0.00013 -0.00025 -0.00018 0.00321 0.00346 179 2PZ 0.00009 -0.00005 0.00170 0.00049 -0.00090 180 3S 0.00041 0.00126 -0.00731 -0.00847 0.00627 181 3PX -0.00017 0.00030 -0.00141 0.00447 0.00449 182 3PY -0.00025 -0.00023 0.00047 0.00269 0.00397 183 3PZ 0.00005 -0.00013 0.00154 0.00017 -0.00110 184 4XX -0.00004 -0.00003 0.00013 -0.00029 0.00004 185 4YY -0.00003 -0.00004 0.00042 0.00082 -0.00013 186 4ZZ -0.00003 -0.00002 0.00010 0.00013 0.00009 187 4XY 0.00001 -0.00001 0.00006 0.00020 -0.00004 188 4XZ -0.00001 -0.00001 -0.00006 -0.00020 0.00015 189 4YZ 0.00001 0.00002 0.00007 -0.00013 -0.00016 106 107 108 109 110 106 2S 0.15964 107 15 C 1S -0.00217 2.04988 108 2S 0.00712 -0.06565 0.34507 109 2PX 0.00119 0.00689 -0.01461 0.46076 110 2PY -0.00980 -0.01936 0.03141 0.02498 0.38987 111 2PZ -0.00907 0.00000 0.00000 0.00000 0.00000 112 3S 0.00947 -0.14934 0.26011 -0.01013 0.06914 113 3PX 0.00585 0.00160 -0.00461 0.16105 0.00307 114 3PY 0.00267 -0.01725 0.03493 -0.00349 0.12987 115 3PZ -0.01009 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00007 -0.01826 0.00097 -0.02220 0.01469 117 4YY -0.00244 -0.01697 -0.00181 0.01503 0.00426 118 4ZZ 0.00160 -0.01319 -0.01006 0.00790 -0.02121 119 4XY -0.00119 -0.00017 -0.00018 0.01533 0.01748 120 4XZ -0.00057 0.00000 0.00000 0.00000 0.00000 121 4YZ -0.00069 0.00000 0.00000 0.00000 0.00000 122 16 C 1S -0.00101 -0.00314 0.00673 0.00738 -0.01268 123 2S 0.00165 0.00638 -0.01754 -0.01914 0.03068 124 2PX -0.02402 -0.00088 -0.00094 -0.00103 -0.02323 125 2PY -0.02949 0.01153 -0.03152 -0.02700 0.02353 126 2PZ 0.00627 -0.00990 0.03287 0.00819 -0.02100 127 3S 0.00911 0.00659 -0.00918 -0.03497 0.04601 128 3PX -0.01616 0.00110 -0.00907 -0.00484 -0.00787 129 3PY -0.02228 0.00870 -0.01920 -0.02187 0.02154 130 3PZ -0.00152 -0.00707 0.01699 -0.00446 -0.00387 131 4XX -0.00144 -0.00057 0.00111 0.00165 -0.00264 132 4YY 0.00068 -0.00090 0.00265 0.00296 -0.00613 133 4ZZ 0.00028 0.00096 -0.00239 -0.00195 0.00375 134 4XY -0.00062 -0.00004 -0.00068 -0.00166 0.00384 135 4XZ 0.00220 -0.00181 0.00437 0.00160 -0.00547 136 4YZ 0.00305 0.00137 -0.00301 -0.00251 0.00532 137 17 C 1S -0.00774 -0.00314 0.00673 0.00738 -0.01268 138 2S 0.01692 0.00638 -0.01754 -0.01914 0.03068 139 2PX -0.03320 -0.00088 -0.00094 -0.00103 -0.02323 140 2PY -0.06151 0.01153 -0.03152 -0.02700 0.02353 141 2PZ -0.01884 0.00990 -0.03287 -0.00819 0.02100 142 3S 0.03965 0.00659 -0.00918 -0.03497 0.04601 143 3PX -0.03098 0.00110 -0.00907 -0.00484 -0.00787 144 3PY -0.03713 0.00870 -0.01920 -0.02187 0.02154 145 3PZ -0.02693 0.00707 -0.01699 0.00446 0.00387 146 4XX -0.00138 -0.00057 0.00111 0.00165 -0.00264 147 4YY -0.00019 -0.00090 0.00265 0.00296 -0.00613 148 4ZZ 0.00024 0.00096 -0.00239 -0.00195 0.00375 149 4XY 0.00156 -0.00004 -0.00068 -0.00166 0.00384 150 4XZ -0.00221 0.00181 -0.00437 -0.00160 0.00547 151 4YZ -0.00081 -0.00137 0.00301 0.00251 -0.00532 152 18 H 1S -0.01108 -0.05869 0.11884 0.17372 0.21452 153 2S -0.02543 -0.00826 0.02347 0.16461 0.17708 154 19 H 1S 0.00043 -0.00639 0.01741 0.00880 -0.02348 155 2S 0.00474 -0.00664 0.01861 0.02332 -0.03204 156 20 H 1S 0.00435 -0.00639 0.01741 0.00880 -0.02348 157 2S -0.01571 -0.00664 0.01861 0.02332 -0.03204 158 21 H 1S 0.00364 -0.06049 0.12724 -0.27565 0.05016 159 2S 0.00547 -0.01310 0.03867 -0.22747 0.02114 160 22 O 1S 0.00487 0.00368 -0.00203 -0.00806 0.02027 161 2S -0.01002 -0.00672 0.00297 0.01877 -0.04950 162 2PX 0.02836 0.01053 -0.01802 -0.01031 0.03494 163 2PY 0.04161 -0.03471 0.07274 0.03588 -0.09694 164 2PZ -0.00280 -0.05992 0.13211 0.06949 -0.18923 165 3S -0.02791 0.01957 -0.05251 0.01697 -0.03486 166 3PX 0.02416 0.00084 0.00025 -0.02124 0.00517 167 3PY 0.03392 -0.01126 0.02668 0.00574 -0.05642 168 3PZ -0.00266 -0.03577 0.07755 0.03796 -0.11137 169 4XX -0.00001 0.00146 -0.00268 -0.00638 0.00327 170 4YY 0.00237 -0.00075 0.00111 0.00076 0.00913 171 4ZZ 0.00023 -0.00707 0.01324 0.00493 -0.01503 172 4XY 0.00068 0.00071 -0.00063 0.00699 -0.00111 173 4XZ 0.00009 0.00108 -0.00217 0.00679 0.00148 174 4YZ 0.00189 -0.00478 0.00903 0.00326 -0.00118 175 23 O 1S -0.00168 0.00368 -0.00203 -0.00806 0.02027 176 2S 0.00459 -0.00672 0.00297 0.01877 -0.04950 177 2PX 0.02097 0.01053 -0.01802 -0.01031 0.03494 178 2PY 0.01451 -0.03471 0.07274 0.03588 -0.09694 179 2PZ -0.00447 0.05992 -0.13211 -0.06949 0.18923 180 3S 0.01141 0.01957 -0.05251 0.01697 -0.03486 181 3PX 0.01876 0.00084 0.00025 -0.02124 0.00517 182 3PY 0.01389 -0.01126 0.02668 0.00574 -0.05642 183 3PZ -0.00491 0.03577 -0.07755 -0.03796 0.11137 184 4XX -0.00022 0.00146 -0.00268 -0.00638 0.00327 185 4YY 0.00012 -0.00075 0.00111 0.00076 0.00913 186 4ZZ 0.00034 -0.00707 0.01324 0.00493 -0.01503 187 4XY -0.00016 0.00071 -0.00063 0.00699 -0.00111 188 4XZ -0.00001 -0.00108 0.00217 -0.00679 -0.00148 189 4YZ -0.00071 0.00478 -0.00903 -0.00326 0.00118 111 112 113 114 115 111 2PZ 0.29479 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00050 0.06560 114 3PY 0.00000 0.03446 0.00131 0.05548 115 3PZ 0.07133 0.00000 0.00000 0.00000 0.02778 116 4XX 0.00000 0.00474 -0.00600 0.00612 0.00000 117 4YY 0.00000 -0.00001 0.00236 -0.00079 0.00000 118 4ZZ 0.00000 -0.01252 0.00359 -0.00632 0.00000 119 4XY 0.00000 0.00241 0.00256 0.00336 0.00000 120 4XZ 0.01016 0.00000 0.00000 0.00000 0.00225 121 4YZ -0.02765 0.00000 0.00000 0.00000 -0.00411 122 16 C 1S 0.00315 0.01015 0.00561 -0.01057 0.00295 123 2S -0.00786 -0.01295 -0.00942 0.01966 -0.00741 124 2PX 0.03727 0.00080 -0.00635 -0.03447 0.02777 125 2PY -0.03050 -0.04937 -0.01388 -0.00274 -0.03167 126 2PZ -0.02359 0.04939 0.00426 -0.01597 -0.00310 127 3S 0.01697 0.00518 -0.00687 0.02795 0.00489 128 3PX 0.02186 -0.01583 -0.00742 -0.01563 0.00460 129 3PY -0.02817 -0.02304 -0.01224 -0.00702 -0.01050 130 3PZ -0.02954 0.02300 0.00257 0.00175 0.00031 131 4XX 0.00156 0.00098 -0.00177 -0.00328 -0.00015 132 4YY 0.00295 0.00059 0.00345 -0.00036 -0.00021 133 4ZZ -0.00283 -0.00173 -0.00071 0.00157 0.00093 134 4XY 0.00057 0.00112 0.00038 0.00084 0.00257 135 4XZ 0.00723 0.00502 0.00124 -0.00130 0.00314 136 4YZ -0.00802 -0.00263 -0.00021 0.00344 -0.00334 137 17 C 1S -0.00315 0.01015 0.00561 -0.01057 -0.00295 138 2S 0.00786 -0.01295 -0.00942 0.01966 0.00741 139 2PX -0.03727 0.00080 -0.00635 -0.03447 -0.02777 140 2PY 0.03050 -0.04937 -0.01388 -0.00274 0.03167 141 2PZ -0.02359 -0.04939 -0.00426 0.01597 -0.00310 142 3S -0.01697 0.00518 -0.00687 0.02795 -0.00489 143 3PX -0.02186 -0.01583 -0.00742 -0.01563 -0.00460 144 3PY 0.02817 -0.02304 -0.01224 -0.00702 0.01050 145 3PZ -0.02954 -0.02300 -0.00257 -0.00175 0.00031 146 4XX -0.00156 0.00098 -0.00177 -0.00328 0.00015 147 4YY -0.00295 0.00059 0.00345 -0.00036 0.00021 148 4ZZ 0.00283 -0.00173 -0.00071 0.00157 -0.00093 149 4XY -0.00057 0.00112 0.00038 0.00084 -0.00257 150 4XZ 0.00723 -0.00502 -0.00124 0.00130 0.00314 151 4YZ -0.00802 0.00263 0.00021 -0.00344 -0.00334 152 18 H 1S 0.00000 0.11413 0.04686 0.06662 0.00000 153 2S 0.00000 0.03155 0.02968 0.03653 0.00000 154 19 H 1S 0.02366 0.02692 -0.00209 -0.01897 0.01603 155 2S 0.02339 0.02466 -0.00068 -0.02622 0.01283 156 20 H 1S -0.02366 0.02692 -0.00209 -0.01897 -0.01603 157 2S -0.02339 0.02466 -0.00068 -0.02622 -0.01283 158 21 H 1S 0.00000 0.10519 -0.08870 0.03680 0.00000 159 2S 0.00000 0.03137 -0.06330 0.02461 0.00000 160 22 O 1S 0.02801 0.02965 0.00277 -0.00241 0.00259 161 2S -0.06705 -0.07504 -0.00520 0.00617 -0.00241 162 2PX 0.06324 -0.00490 0.04521 0.04480 0.01973 163 2PY -0.17479 0.04359 0.04614 -0.01036 -0.07798 164 2PZ -0.22060 0.09851 0.02570 -0.06252 -0.01593 165 3S -0.03407 -0.13434 -0.01191 0.01247 0.00767 166 3PX 0.02254 0.00684 0.02750 0.02734 0.00580 167 3PY -0.07991 0.01209 0.02740 -0.00014 -0.04107 168 3PZ -0.13354 0.05908 0.01358 -0.03573 -0.00584 169 4XX 0.00276 -0.00062 -0.00089 0.00084 0.00006 170 4YY 0.00066 0.00254 -0.00008 0.00327 -0.00023 171 4ZZ -0.01035 0.00995 0.00198 -0.00460 -0.00088 172 4XY -0.00043 0.00040 0.00266 -0.00116 -0.00091 173 4XZ -0.00047 -0.00166 0.00418 0.00140 0.00067 174 4YZ -0.00633 0.00667 0.00251 0.00074 -0.00320 175 23 O 1S -0.02801 0.02965 0.00277 -0.00241 -0.00259 176 2S 0.06705 -0.07504 -0.00520 0.00617 0.00241 177 2PX -0.06324 -0.00490 0.04521 0.04480 -0.01973 178 2PY 0.17479 0.04359 0.04614 -0.01036 0.07798 179 2PZ -0.22060 -0.09851 -0.02570 0.06252 -0.01593 180 3S 0.03407 -0.13434 -0.01191 0.01247 -0.00767 181 3PX -0.02254 0.00684 0.02750 0.02734 -0.00580 182 3PY 0.07991 0.01209 0.02740 -0.00014 0.04107 183 3PZ -0.13354 -0.05908 -0.01358 0.03573 -0.00584 184 4XX -0.00276 -0.00062 -0.00089 0.00084 -0.00006 185 4YY -0.00066 0.00254 -0.00008 0.00327 0.00023 186 4ZZ 0.01035 0.00995 0.00198 -0.00460 0.00088 187 4XY 0.00043 0.00040 0.00266 -0.00116 0.00091 188 4XZ -0.00047 0.00166 -0.00418 -0.00140 0.00067 189 4YZ -0.00633 -0.00667 -0.00251 -0.00074 -0.00320 116 117 118 119 120 116 4XX 0.00259 117 4YY -0.00063 0.00243 118 4ZZ -0.00161 -0.00114 0.00355 119 4XY -0.00084 0.00114 -0.00048 0.00234 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00183 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00055 122 16 C 1S -0.00173 -0.00080 0.00216 0.00080 -0.00033 123 2S 0.00371 0.00210 -0.00472 -0.00198 0.00056 124 2PX -0.00216 -0.00471 0.00647 0.00268 0.00037 125 2PY 0.00745 0.00733 -0.00926 -0.00589 0.00624 126 2PZ 0.00112 0.00190 -0.00494 0.00055 -0.00076 127 3S 0.00512 -0.00284 -0.00306 -0.00164 0.00114 128 3PX -0.00064 -0.00061 0.00241 0.00070 0.00113 129 3PY 0.00389 0.00316 -0.00456 -0.00126 0.00307 130 3PZ 0.00126 -0.00097 -0.00140 -0.00087 -0.00150 131 4XX -0.00067 0.00078 -0.00013 0.00079 -0.00065 132 4YY 0.00021 -0.00048 0.00034 -0.00104 0.00104 133 4ZZ 0.00013 -0.00031 0.00018 0.00015 -0.00032 134 4XY 0.00018 -0.00076 0.00039 0.00020 -0.00006 135 4XZ -0.00020 -0.00012 0.00003 -0.00020 0.00012 136 4YZ 0.00033 -0.00045 0.00018 -0.00003 0.00033 137 17 C 1S -0.00173 -0.00080 0.00216 0.00080 0.00033 138 2S 0.00371 0.00210 -0.00472 -0.00198 -0.00056 139 2PX -0.00216 -0.00471 0.00647 0.00268 -0.00037 140 2PY 0.00745 0.00733 -0.00926 -0.00589 -0.00624 141 2PZ -0.00112 -0.00190 0.00494 -0.00055 -0.00076 142 3S 0.00512 -0.00284 -0.00306 -0.00164 -0.00114 143 3PX -0.00064 -0.00061 0.00241 0.00070 -0.00113 144 3PY 0.00389 0.00316 -0.00456 -0.00126 -0.00307 145 3PZ -0.00126 0.00097 0.00140 0.00087 -0.00150 146 4XX -0.00067 0.00078 -0.00013 0.00079 0.00065 147 4YY 0.00021 -0.00048 0.00034 -0.00104 -0.00104 148 4ZZ 0.00013 -0.00031 0.00018 0.00015 0.00032 149 4XY 0.00018 -0.00076 0.00039 0.00020 0.00006 150 4XZ 0.00020 0.00012 -0.00003 0.00020 0.00012 151 4YZ -0.00033 0.00045 -0.00018 0.00003 0.00033 152 18 H 1S -0.00195 0.01186 -0.01321 0.01733 0.00000 153 2S -0.00596 0.01579 -0.01025 0.01985 0.00000 154 19 H 1S -0.00167 0.00020 -0.00001 0.00197 -0.00185 155 2S -0.00352 0.00292 -0.00056 0.00320 -0.00225 156 20 H 1S -0.00167 0.00020 -0.00001 0.00197 0.00185 157 2S -0.00352 0.00292 -0.00056 0.00320 0.00225 158 21 H 1S 0.01844 -0.01008 -0.01175 -0.01000 0.00000 159 2S 0.01675 -0.01135 -0.00629 -0.01246 0.00000 160 22 O 1S 0.00364 0.00098 -0.00619 0.00063 0.00161 161 2S -0.00782 -0.00185 0.01488 -0.00192 -0.00408 162 2PX 0.01647 -0.01053 -0.00452 -0.01797 -0.02083 163 2PY -0.00453 -0.02080 0.02164 -0.00782 -0.01288 164 2PZ -0.00734 0.00949 -0.00440 -0.00846 -0.00885 165 3S -0.01118 -0.00485 0.02277 0.00160 -0.00065 166 3PX 0.01068 -0.00905 -0.00145 -0.01305 -0.01493 167 3PY -0.00076 -0.01458 0.01357 -0.00694 -0.00860 168 3PZ -0.00409 0.00614 -0.00340 -0.00505 -0.00509 169 4XX 0.00092 -0.00056 -0.00034 -0.00050 -0.00039 170 4YY 0.00024 0.00018 -0.00055 0.00057 0.00022 171 4ZZ -0.00056 0.00064 -0.00033 -0.00071 -0.00036 172 4XY -0.00049 0.00004 0.00034 0.00035 -0.00001 173 4XZ 0.00038 0.00001 -0.00022 -0.00059 -0.00096 174 4YZ -0.00020 -0.00093 0.00083 -0.00009 -0.00046 175 23 O 1S 0.00364 0.00098 -0.00619 0.00063 -0.00161 176 2S -0.00782 -0.00185 0.01488 -0.00192 0.00408 177 2PX 0.01647 -0.01053 -0.00452 -0.01797 0.02083 178 2PY -0.00453 -0.02080 0.02164 -0.00782 0.01288 179 2PZ 0.00734 -0.00949 0.00440 0.00846 -0.00885 180 3S -0.01118 -0.00485 0.02277 0.00160 0.00065 181 3PX 0.01068 -0.00905 -0.00145 -0.01305 0.01493 182 3PY -0.00076 -0.01458 0.01357 -0.00694 0.00860 183 3PZ 0.00409 -0.00614 0.00340 0.00505 -0.00509 184 4XX 0.00092 -0.00056 -0.00034 -0.00050 0.00039 185 4YY 0.00024 0.00018 -0.00055 0.00057 -0.00022 186 4ZZ -0.00056 0.00064 -0.00033 -0.00071 0.00036 187 4XY -0.00049 0.00004 0.00034 0.00035 0.00001 188 4XZ -0.00038 -0.00001 0.00022 0.00059 -0.00096 189 4YZ 0.00020 0.00093 -0.00083 0.00009 -0.00046 121 122 123 124 125 121 4YZ 0.00351 122 16 C 1S 0.00068 2.05261 123 2S -0.00166 -0.06334 0.33256 124 2PX 0.00226 -0.01404 0.02170 0.37249 125 2PY -0.00086 0.01175 -0.01998 0.01905 0.35372 126 2PZ 0.00201 0.00634 -0.01501 0.02886 -0.03630 127 3S -0.00068 -0.17199 0.27275 0.02660 -0.08758 128 3PX -0.00208 -0.00674 0.02185 0.15200 0.07208 129 3PY 0.00386 0.02120 -0.04291 0.08694 0.18180 130 3PZ 0.00347 0.00658 -0.00325 -0.01996 -0.04956 131 4XX -0.00053 -0.01510 -0.00556 0.00454 -0.00141 132 4YY -0.00027 -0.01239 -0.01159 -0.01099 0.01052 133 4ZZ 0.00068 -0.01714 -0.00125 0.00529 -0.00616 134 4XY 0.00063 0.00382 -0.00899 0.00676 -0.00965 135 4XZ -0.00023 -0.00389 0.00798 0.00865 -0.01323 136 4YZ 0.00051 0.00069 -0.00120 -0.01206 0.00172 137 17 C 1S -0.00068 0.01932 -0.04074 0.00945 0.01094 138 2S 0.00166 -0.04074 0.07597 -0.01923 -0.02249 139 2PX -0.00226 0.00945 -0.01923 0.12970 0.10688 140 2PY 0.00086 0.01094 -0.02249 0.10688 0.16292 141 2PZ 0.00201 -0.08149 0.16744 0.03102 0.01403 142 3S 0.00068 0.00368 0.02478 -0.06412 -0.04729 143 3PX 0.00208 0.00504 -0.01675 0.08651 0.06605 144 3PY -0.00386 0.00176 -0.00270 0.06753 0.10793 145 3PZ 0.00347 -0.00213 0.01918 0.01934 0.01646 146 4XX 0.00053 0.00376 -0.00872 0.00492 0.00354 147 4YY 0.00027 0.00306 -0.00698 -0.00060 -0.00153 148 4ZZ -0.00068 -0.00652 0.01196 -0.00132 0.00050 149 4XY -0.00063 -0.00126 0.00299 0.00098 0.00134 150 4XZ -0.00023 -0.00093 0.00176 0.01358 0.00411 151 4YZ 0.00051 0.00011 -0.00072 0.00442 0.01306 152 18 H 1S 0.00000 -0.00127 0.00250 -0.00590 0.00523 153 2S 0.00000 0.00095 -0.00190 0.02530 0.03556 154 19 H 1S -0.00039 -0.06712 0.13219 0.18397 -0.07496 155 2S -0.00063 -0.01673 0.03913 0.16122 -0.03834 156 20 H 1S 0.00039 0.01685 -0.03779 0.00218 0.01256 157 2S 0.00063 0.02111 -0.04292 -0.00607 0.02474 158 21 H 1S 0.00000 -0.00640 0.01541 -0.01456 0.02379 159 2S 0.00000 -0.00610 0.01495 -0.01428 0.04148 160 22 O 1S -0.00596 -0.00167 0.00506 -0.00720 0.00606 161 2S 0.01407 0.00707 -0.01595 0.01528 -0.01454 162 2PX -0.01231 -0.00043 0.00377 -0.05472 -0.05069 163 2PY 0.00418 -0.00948 0.02371 -0.03136 -0.05405 164 2PZ 0.02791 0.02372 -0.05641 0.01760 -0.02193 165 3S 0.01301 -0.00448 -0.00281 0.04174 -0.04409 166 3PX -0.00717 -0.00260 0.00728 -0.04921 -0.05535 167 3PY -0.00046 -0.00713 0.01771 -0.03640 -0.04781 168 3PZ 0.01783 0.01440 -0.03755 0.00843 -0.02403 169 4XX -0.00065 0.00100 -0.00105 0.00165 0.00402 170 4YY -0.00004 0.00035 -0.00011 -0.00422 -0.00296 171 4ZZ 0.00123 0.00145 -0.00240 -0.00110 -0.00041 172 4XY -0.00026 0.00014 -0.00039 0.00038 -0.00122 173 4XZ -0.00008 -0.00075 0.00153 0.00014 0.00079 174 4YZ 0.00007 0.00095 -0.00216 -0.00029 -0.00302 175 23 O 1S 0.00596 0.00575 -0.00817 0.02436 -0.02659 176 2S -0.01407 -0.01014 0.01261 -0.05495 0.06255 177 2PX 0.01231 -0.03855 0.07487 -0.08640 0.18839 178 2PY -0.00418 0.05525 -0.11973 0.18093 -0.16217 179 2PZ 0.02791 0.02649 -0.05513 0.07955 -0.08196 180 3S -0.01301 0.00859 -0.01458 -0.05865 0.03688 181 3PX 0.00717 -0.01945 0.03658 -0.06406 0.09282 182 3PY 0.00046 0.02442 -0.05737 0.08461 -0.09465 183 3PZ 0.01783 0.02158 -0.04411 0.06485 -0.05061 184 4XX 0.00065 -0.00134 0.00154 0.00850 0.00647 185 4YY 0.00004 -0.00264 0.00396 -0.00497 -0.00732 186 4ZZ -0.00123 -0.00114 0.00121 -0.00434 0.00361 187 4XY 0.00026 0.00528 -0.00877 0.00104 -0.00426 188 4XZ -0.00008 0.00346 -0.00613 0.00308 -0.01220 189 4YZ 0.00007 -0.00424 0.00848 -0.00941 0.00830 126 127 128 129 130 126 2PZ 0.42804 127 3S 0.01081 0.29976 128 3PX -0.00935 -0.00051 0.08172 129 3PY -0.03493 -0.06707 0.06146 0.12476 130 3PZ 0.11867 -0.00401 -0.02262 -0.03310 0.05431 131 4XX 0.01278 -0.00500 0.00234 -0.00044 0.00161 132 4YY 0.00767 -0.00903 -0.00351 0.00247 0.00219 133 4ZZ -0.01253 -0.00021 0.00049 0.00008 -0.00157 134 4XY -0.01029 -0.00357 -0.00012 -0.00042 -0.00122 135 4XZ 0.00743 0.01236 0.00033 -0.00582 0.00152 136 4YZ 0.00375 -0.00208 -0.00470 -0.00129 0.00261 137 17 C 1S 0.08149 0.00368 0.00504 0.00176 0.00213 138 2S -0.16744 0.02478 -0.01675 -0.00270 -0.01918 139 2PX -0.03102 -0.06412 0.08651 0.06753 -0.01934 140 2PY -0.01403 -0.04729 0.06605 0.10793 -0.01646 141 2PZ -0.32253 0.13774 0.03741 0.01351 -0.09538 142 3S -0.13774 -0.03680 -0.03435 -0.02455 0.00690 143 3PX -0.03741 -0.03435 0.04909 0.05315 -0.01742 144 3PY -0.01351 -0.02455 0.05315 0.06259 -0.01792 145 3PZ -0.09538 -0.00690 0.01742 0.01792 -0.01861 146 4XX 0.01074 -0.00908 0.00196 0.00425 0.00188 147 4YY 0.01249 -0.00353 -0.00175 -0.00135 0.00402 148 4ZZ -0.00768 0.01095 0.00132 -0.00199 -0.00317 149 4XY -0.00510 0.00359 0.00229 -0.00003 -0.00294 150 4XZ 0.00039 0.00473 0.00620 0.00509 -0.00302 151 4YZ -0.00508 -0.00647 0.00436 0.00819 -0.00235 152 18 H 1S 0.00494 -0.00403 -0.00178 0.00737 -0.00321 153 2S -0.00677 -0.02483 0.02143 0.03243 -0.01793 154 19 H 1S 0.16957 0.13428 0.06120 -0.02268 0.03640 155 2S 0.14225 0.04263 0.05495 0.00485 0.02192 156 20 H 1S 0.04264 -0.07012 0.00021 0.00642 0.02494 157 2S 0.07154 -0.06766 0.00149 0.00799 0.02647 158 21 H 1S 0.00702 0.03114 -0.00640 0.01291 0.01181 159 2S -0.00542 0.02964 -0.00349 0.01988 0.00733 160 22 O 1S -0.00188 -0.02204 0.00190 -0.00010 0.00840 161 2S 0.01745 0.04462 -0.00723 0.00143 -0.01356 162 2PX 0.04292 0.01854 -0.03841 -0.06053 0.04181 163 2PY -0.04110 0.03901 -0.00346 -0.06130 -0.00426 164 2PZ 0.05732 -0.12851 -0.02404 0.02258 0.07208 165 3S -0.02608 0.08733 0.00345 -0.00886 -0.03795 166 3PX 0.03220 0.02234 -0.03402 -0.05507 0.03131 167 3PY -0.02587 0.03136 -0.01115 -0.05162 0.00043 168 3PZ 0.04145 -0.08187 -0.01958 0.00997 0.05022 169 4XX 0.00273 -0.00196 0.00161 0.00144 0.00125 170 4YY 0.00359 0.00069 -0.00260 -0.00177 0.00133 171 4ZZ 0.00269 -0.00732 -0.00171 0.00045 0.00374 172 4XY 0.00119 -0.00026 0.00069 -0.00114 -0.00043 173 4XZ -0.00423 -0.00025 -0.00022 0.00006 0.00031 174 4YZ 0.00611 0.00006 -0.00009 -0.00314 0.00169 175 23 O 1S -0.00953 0.03492 -0.00953 0.00476 -0.01020 176 2S 0.03255 -0.08913 0.02438 -0.01373 0.02120 177 2PX 0.07735 0.08965 -0.03093 0.07252 0.03329 178 2PY -0.10593 -0.03541 0.03241 -0.03146 -0.01151 179 2PZ -0.03446 -0.06760 0.00630 0.02146 0.04809 180 3S -0.02898 -0.13469 0.02986 -0.02487 0.01207 181 3PX 0.04359 0.05651 -0.02964 0.03127 0.02424 182 3PY -0.05561 -0.00258 0.00691 -0.02167 0.00068 183 3PZ -0.03049 -0.05257 0.00931 0.01954 0.02863 184 4XX 0.00547 0.00370 0.00309 0.00569 0.00102 185 4YY 0.00643 0.00520 -0.00340 -0.00493 0.00303 186 4ZZ 0.00068 0.00233 -0.00113 -0.00108 -0.00265 187 4XY -0.00366 -0.00578 -0.00111 -0.00025 -0.00086 188 4XZ 0.00314 -0.00522 -0.00029 -0.00470 0.00169 189 4YZ -0.00376 0.00425 -0.00152 0.00179 -0.00214 131 132 133 134 135 131 4XX 0.00177 132 4YY -0.00051 0.00257 133 4ZZ -0.00036 -0.00066 0.00122 134 4XY -0.00049 -0.00029 0.00086 0.00159 135 4XZ 0.00000 -0.00050 0.00004 0.00008 0.00181 136 4YZ -0.00055 0.00076 -0.00008 -0.00038 -0.00056 137 17 C 1S 0.00376 0.00306 -0.00652 -0.00126 0.00093 138 2S -0.00872 -0.00698 0.01196 0.00299 -0.00176 139 2PX 0.00492 -0.00060 -0.00132 0.00098 -0.01358 140 2PY 0.00354 -0.00153 0.00050 0.00134 -0.00411 141 2PZ -0.01074 -0.01249 0.00768 0.00510 0.00039 142 3S -0.00908 -0.00353 0.01095 0.00359 -0.00473 143 3PX 0.00196 -0.00175 0.00132 0.00229 -0.00620 144 3PY 0.00425 -0.00135 -0.00199 -0.00003 -0.00509 145 3PZ -0.00188 -0.00402 0.00317 0.00294 -0.00302 146 4XX 0.00079 0.00019 -0.00031 -0.00011 -0.00019 147 4YY 0.00019 0.00068 -0.00030 -0.00006 0.00048 148 4ZZ -0.00031 -0.00030 -0.00012 -0.00025 -0.00008 149 4XY -0.00011 -0.00006 -0.00025 0.00001 -0.00019 150 4XZ 0.00019 -0.00048 0.00008 0.00019 0.00061 151 4YZ 0.00000 0.00013 -0.00009 -0.00031 -0.00058 152 18 H 1S 0.00291 -0.00398 -0.00002 -0.00022 -0.00136 153 2S 0.00705 -0.00782 0.00013 -0.00116 -0.00381 154 19 H 1S 0.00676 -0.00934 -0.00167 -0.00355 0.01346 155 2S 0.00845 -0.00724 -0.00147 -0.00266 0.01024 156 20 H 1S 0.00228 0.00263 0.00051 -0.00114 -0.00701 157 2S 0.00487 0.00349 -0.00296 -0.00216 -0.00665 158 21 H 1S -0.00334 0.00094 0.00056 0.00116 0.00005 159 2S -0.00572 0.00365 0.00073 0.00167 -0.00088 160 22 O 1S -0.00027 0.00001 -0.00112 -0.00024 -0.00031 161 2S 0.00067 0.00037 0.00166 0.00049 0.00054 162 2PX -0.00310 0.00257 0.00238 0.00090 0.00347 163 2PY -0.00288 0.00316 -0.00309 -0.00024 -0.00542 164 2PZ -0.00049 -0.00010 0.00537 0.00140 0.00364 165 3S -0.00036 -0.00164 0.00285 0.00291 0.00097 166 3PX -0.00229 0.00153 0.00135 0.00035 0.00313 167 3PY -0.00278 0.00260 -0.00146 -0.00006 -0.00252 168 3PZ -0.00066 -0.00019 0.00403 0.00124 0.00270 169 4XX 0.00005 0.00020 -0.00008 0.00004 -0.00041 170 4YY -0.00004 -0.00003 0.00007 -0.00008 0.00008 171 4ZZ -0.00002 0.00023 0.00005 -0.00014 0.00034 172 4XY 0.00022 0.00002 -0.00029 -0.00009 0.00008 173 4XZ -0.00031 -0.00011 0.00036 0.00015 0.00004 174 4YZ 0.00015 0.00042 -0.00039 -0.00011 -0.00019 175 23 O 1S -0.00090 -0.00322 0.00182 0.00505 0.00413 176 2S 0.00235 0.00839 -0.00409 -0.01161 -0.00922 177 2PX -0.02477 0.02940 -0.00565 -0.00341 -0.00085 178 2PY -0.01399 0.00944 0.00918 0.02005 0.01220 179 2PZ -0.00639 -0.01046 0.01653 0.01476 -0.00927 180 3S 0.00268 0.00467 -0.00025 -0.00972 -0.01448 181 3PX -0.01746 0.02040 -0.00316 -0.00065 0.00083 182 3PY -0.01125 0.00783 0.00558 0.01186 0.00699 183 3PZ -0.00437 -0.00632 0.01096 0.01042 -0.00564 184 4XX -0.00048 0.00039 0.00003 0.00023 0.00017 185 4YY 0.00019 -0.00032 -0.00004 -0.00006 0.00013 186 4ZZ 0.00032 0.00061 -0.00085 -0.00074 0.00074 187 4XY -0.00002 0.00006 0.00022 0.00065 0.00001 188 4XZ 0.00107 -0.00114 0.00030 0.00029 0.00010 189 4YZ 0.00030 -0.00057 -0.00024 -0.00079 -0.00053 136 137 138 139 140 136 4YZ 0.00157 137 17 C 1S -0.00011 2.05261 138 2S 0.00072 -0.06334 0.33256 139 2PX -0.00442 -0.01404 0.02170 0.37249 140 2PY -0.01306 0.01175 -0.01998 0.01905 0.35372 141 2PZ -0.00508 -0.00634 0.01501 -0.02886 0.03630 142 3S 0.00647 -0.17199 0.27275 0.02660 -0.08758 143 3PX -0.00436 -0.00674 0.02185 0.15200 0.07208 144 3PY -0.00819 0.02120 -0.04291 0.08694 0.18180 145 3PZ -0.00235 -0.00658 0.00325 0.01996 0.04956 146 4XX 0.00000 -0.01510 -0.00556 0.00454 -0.00141 147 4YY -0.00013 -0.01239 -0.01159 -0.01099 0.01052 148 4ZZ 0.00009 -0.01714 -0.00125 0.00529 -0.00616 149 4XY 0.00031 0.00382 -0.00899 0.00676 -0.00965 150 4XZ -0.00058 0.00389 -0.00798 -0.00865 0.01323 151 4YZ 0.00003 -0.00069 0.00120 0.01206 -0.00172 152 18 H 1S -0.00086 -0.00127 0.00250 -0.00590 0.00523 153 2S -0.00259 0.00095 -0.00190 0.02530 0.03556 154 19 H 1S -0.00634 0.01685 -0.03779 0.00218 0.01256 155 2S -0.00604 0.02111 -0.04292 -0.00607 0.02474 156 20 H 1S 0.00243 -0.06712 0.13219 0.18397 -0.07496 157 2S 0.00041 -0.01673 0.03913 0.16122 -0.03834 158 21 H 1S 0.00174 -0.00640 0.01541 -0.01456 0.02379 159 2S 0.00256 -0.00610 0.01495 -0.01428 0.04148 160 22 O 1S 0.00006 0.00575 -0.00817 0.02436 -0.02659 161 2S 0.00010 -0.01014 0.01261 -0.05495 0.06255 162 2PX -0.00420 -0.03855 0.07487 -0.08640 0.18839 163 2PY 0.00582 0.05525 -0.11973 0.18093 -0.16217 164 2PZ -0.00299 -0.02649 0.05513 -0.07955 0.08196 165 3S 0.00068 0.00859 -0.01458 -0.05865 0.03688 166 3PX -0.00166 -0.01945 0.03658 -0.06406 0.09282 167 3PY 0.00413 0.02442 -0.05737 0.08461 -0.09465 168 3PZ -0.00134 -0.02158 0.04411 -0.06485 0.05061 169 4XX -0.00011 -0.00134 0.00154 0.00850 0.00647 170 4YY 0.00054 -0.00264 0.00396 -0.00497 -0.00732 171 4ZZ -0.00036 -0.00114 0.00121 -0.00434 0.00361 172 4XY 0.00000 0.00528 -0.00877 0.00104 -0.00426 173 4XZ -0.00040 -0.00346 0.00613 -0.00308 0.01220 174 4YZ 0.00033 0.00424 -0.00848 0.00941 -0.00830 175 23 O 1S -0.00469 -0.00167 0.00506 -0.00720 0.00606 176 2S 0.01079 0.00707 -0.01595 0.01528 -0.01454 177 2PX 0.01651 -0.00043 0.00377 -0.05472 -0.05069 178 2PY -0.00448 -0.00948 0.02371 -0.03136 -0.05405 179 2PZ 0.01261 -0.02372 0.05641 -0.01760 0.02193 180 3S 0.01469 -0.00448 -0.00281 0.04174 -0.04409 181 3PX 0.01091 -0.00260 0.00728 -0.04921 -0.05535 182 3PY 0.00028 -0.00713 0.01771 -0.03640 -0.04781 183 3PZ 0.00711 -0.01440 0.03755 -0.00843 0.02403 184 4XX 0.00014 0.00100 -0.00105 0.00165 0.00402 185 4YY 0.00022 0.00035 -0.00011 -0.00422 -0.00296 186 4ZZ -0.00094 0.00145 -0.00240 -0.00110 -0.00041 187 4XY -0.00024 0.00014 -0.00039 0.00038 -0.00122 188 4XZ -0.00033 0.00075 -0.00153 -0.00014 -0.00079 189 4YZ 0.00006 -0.00095 0.00216 0.00029 0.00302 141 142 143 144 145 141 2PZ 0.42804 142 3S -0.01081 0.29976 143 3PX 0.00935 -0.00051 0.08172 144 3PY 0.03493 -0.06707 0.06146 0.12476 145 3PZ 0.11867 0.00401 0.02262 0.03310 0.05431 146 4XX -0.01278 -0.00500 0.00234 -0.00044 -0.00161 147 4YY -0.00767 -0.00903 -0.00351 0.00247 -0.00219 148 4ZZ 0.01253 -0.00021 0.00049 0.00008 0.00157 149 4XY 0.01029 -0.00357 -0.00012 -0.00042 0.00122 150 4XZ 0.00743 -0.01236 -0.00033 0.00582 0.00152 151 4YZ 0.00375 0.00208 0.00470 0.00129 0.00261 152 18 H 1S -0.00494 -0.00403 -0.00178 0.00737 0.00321 153 2S 0.00677 -0.02483 0.02143 0.03243 0.01793 154 19 H 1S -0.04264 -0.07012 0.00021 0.00642 -0.02494 155 2S -0.07154 -0.06766 0.00149 0.00799 -0.02647 156 20 H 1S -0.16957 0.13428 0.06120 -0.02268 -0.03640 157 2S -0.14225 0.04263 0.05495 0.00485 -0.02192 158 21 H 1S -0.00702 0.03114 -0.00640 0.01291 -0.01181 159 2S 0.00542 0.02964 -0.00349 0.01988 -0.00733 160 22 O 1S 0.00953 0.03492 -0.00953 0.00476 0.01020 161 2S -0.03255 -0.08913 0.02438 -0.01373 -0.02120 162 2PX -0.07735 0.08965 -0.03093 0.07252 -0.03329 163 2PY 0.10593 -0.03541 0.03241 -0.03146 0.01151 164 2PZ -0.03446 0.06760 -0.00630 -0.02146 0.04809 165 3S 0.02898 -0.13469 0.02986 -0.02487 -0.01207 166 3PX -0.04359 0.05651 -0.02964 0.03127 -0.02424 167 3PY 0.05561 -0.00258 0.00691 -0.02167 -0.00068 168 3PZ -0.03049 0.05257 -0.00931 -0.01954 0.02863 169 4XX -0.00547 0.00370 0.00309 0.00569 -0.00102 170 4YY -0.00643 0.00520 -0.00340 -0.00493 -0.00303 171 4ZZ -0.00068 0.00233 -0.00113 -0.00108 0.00265 172 4XY 0.00366 -0.00578 -0.00111 -0.00025 0.00086 173 4XZ 0.00314 0.00522 0.00029 0.00470 0.00169 174 4YZ -0.00376 -0.00425 0.00152 -0.00179 -0.00214 175 23 O 1S 0.00188 -0.02204 0.00190 -0.00010 -0.00840 176 2S -0.01745 0.04462 -0.00723 0.00143 0.01356 177 2PX -0.04292 0.01854 -0.03841 -0.06053 -0.04181 178 2PY 0.04110 0.03901 -0.00346 -0.06130 0.00426 179 2PZ 0.05732 0.12851 0.02404 -0.02258 0.07208 180 3S 0.02608 0.08733 0.00345 -0.00886 0.03795 181 3PX -0.03220 0.02234 -0.03402 -0.05507 -0.03131 182 3PY 0.02587 0.03136 -0.01115 -0.05162 -0.00043 183 3PZ 0.04145 0.08187 0.01958 -0.00997 0.05022 184 4XX -0.00273 -0.00196 0.00161 0.00144 -0.00125 185 4YY -0.00359 0.00069 -0.00260 -0.00177 -0.00133 186 4ZZ -0.00269 -0.00732 -0.00171 0.00045 -0.00374 187 4XY -0.00119 -0.00026 0.00069 -0.00114 0.00043 188 4XZ -0.00423 0.00025 0.00022 -0.00006 0.00031 189 4YZ 0.00611 -0.00006 0.00009 0.00314 0.00169 146 147 148 149 150 146 4XX 0.00177 147 4YY -0.00051 0.00257 148 4ZZ -0.00036 -0.00066 0.00122 149 4XY -0.00049 -0.00029 0.00086 0.00159 150 4XZ 0.00000 0.00050 -0.00004 -0.00008 0.00181 151 4YZ 0.00055 -0.00076 0.00008 0.00038 -0.00056 152 18 H 1S 0.00291 -0.00398 -0.00002 -0.00022 0.00136 153 2S 0.00705 -0.00782 0.00013 -0.00116 0.00381 154 19 H 1S 0.00228 0.00263 0.00051 -0.00114 0.00701 155 2S 0.00487 0.00349 -0.00296 -0.00216 0.00665 156 20 H 1S 0.00676 -0.00934 -0.00167 -0.00355 -0.01346 157 2S 0.00845 -0.00724 -0.00147 -0.00266 -0.01024 158 21 H 1S -0.00334 0.00094 0.00056 0.00116 -0.00005 159 2S -0.00572 0.00365 0.00073 0.00167 0.00088 160 22 O 1S -0.00090 -0.00322 0.00182 0.00505 -0.00413 161 2S 0.00235 0.00839 -0.00409 -0.01161 0.00922 162 2PX -0.02477 0.02940 -0.00565 -0.00341 0.00085 163 2PY -0.01399 0.00944 0.00918 0.02005 -0.01220 164 2PZ 0.00639 0.01046 -0.01653 -0.01476 -0.00927 165 3S 0.00268 0.00467 -0.00025 -0.00972 0.01448 166 3PX -0.01746 0.02040 -0.00316 -0.00065 -0.00083 167 3PY -0.01125 0.00783 0.00558 0.01186 -0.00699 168 3PZ 0.00437 0.00632 -0.01096 -0.01042 -0.00564 169 4XX -0.00048 0.00039 0.00003 0.00023 -0.00017 170 4YY 0.00019 -0.00032 -0.00004 -0.00006 -0.00013 171 4ZZ 0.00032 0.00061 -0.00085 -0.00074 -0.00074 172 4XY -0.00002 0.00006 0.00022 0.00065 -0.00001 173 4XZ -0.00107 0.00114 -0.00030 -0.00029 0.00010 174 4YZ -0.00030 0.00057 0.00024 0.00079 -0.00053 175 23 O 1S -0.00027 0.00001 -0.00112 -0.00024 0.00031 176 2S 0.00067 0.00037 0.00166 0.00049 -0.00054 177 2PX -0.00310 0.00257 0.00238 0.00090 -0.00347 178 2PY -0.00288 0.00316 -0.00309 -0.00024 0.00542 179 2PZ 0.00049 0.00010 -0.00537 -0.00140 0.00364 180 3S -0.00036 -0.00164 0.00285 0.00291 -0.00097 181 3PX -0.00229 0.00153 0.00135 0.00035 -0.00313 182 3PY -0.00278 0.00260 -0.00146 -0.00006 0.00252 183 3PZ 0.00066 0.00019 -0.00403 -0.00124 0.00270 184 4XX 0.00005 0.00020 -0.00008 0.00004 0.00041 185 4YY -0.00004 -0.00003 0.00007 -0.00008 -0.00008 186 4ZZ -0.00002 0.00023 0.00005 -0.00014 -0.00034 187 4XY 0.00022 0.00002 -0.00029 -0.00009 -0.00008 188 4XZ 0.00031 0.00011 -0.00036 -0.00015 0.00004 189 4YZ -0.00015 -0.00042 0.00039 0.00011 -0.00019 151 152 153 154 155 151 4YZ 0.00157 152 18 H 1S 0.00086 0.22402 153 2S 0.00259 0.19018 0.21160 154 19 H 1S -0.00243 0.00316 0.00886 0.21512 155 2S -0.00041 0.01187 0.02654 0.15898 0.14254 156 20 H 1S 0.00634 0.00316 0.00886 -0.00991 -0.00501 157 2S 0.00604 0.01187 0.02654 -0.00501 -0.00014 158 21 H 1S -0.00174 -0.04283 -0.08778 -0.00859 -0.02133 159 2S -0.00256 -0.07923 -0.11039 -0.01971 -0.03375 160 22 O 1S 0.00469 0.00800 0.00099 -0.00279 -0.00197 161 2S -0.01079 -0.02060 -0.00589 0.00879 0.00719 162 2PX -0.01651 -0.05218 -0.13130 0.00864 -0.00699 163 2PY 0.00448 -0.06403 -0.12383 -0.02792 -0.05716 164 2PZ 0.01261 -0.01287 -0.03427 0.02038 0.04583 165 3S -0.01469 -0.03249 0.00358 0.01002 -0.00121 166 3PX -0.01091 -0.04857 -0.10797 0.00677 -0.00660 167 3PY -0.00028 -0.05656 -0.09830 -0.02086 -0.04128 168 3PZ 0.00711 -0.00786 -0.02122 0.01408 0.02973 169 4XX -0.00014 -0.00300 -0.00390 -0.00004 -0.00076 170 4YY -0.00022 0.00535 0.00405 -0.00019 0.00011 171 4ZZ 0.00094 -0.00056 -0.00324 0.00068 0.00223 172 4XY 0.00024 0.00171 0.00188 0.00087 0.00097 173 4XZ -0.00033 0.00049 -0.00198 -0.00058 -0.00074 174 4YZ 0.00006 0.00115 -0.00318 0.00091 -0.00028 175 23 O 1S -0.00006 0.00800 0.00099 0.01282 0.01379 176 2S -0.00010 -0.02060 -0.00589 -0.02690 -0.02820 177 2PX 0.00420 -0.05218 -0.13130 -0.05199 -0.09373 178 2PY -0.00582 -0.06403 -0.12383 0.01029 0.00387 179 2PZ -0.00299 0.01287 0.03427 -0.02051 -0.02785 180 3S -0.00068 -0.03249 0.00358 -0.06286 -0.05494 181 3PX 0.00166 -0.04857 -0.10797 -0.04015 -0.06768 182 3PY -0.00413 -0.05656 -0.09830 -0.00200 -0.01336 183 3PZ -0.00134 0.00786 0.02122 -0.01346 -0.01588 184 4XX 0.00011 -0.00300 -0.00390 0.00410 0.00236 185 4YY -0.00054 0.00535 0.00405 0.00262 0.00065 186 4ZZ 0.00036 -0.00056 -0.00324 0.00078 0.00208 187 4XY 0.00000 0.00171 0.00188 -0.00342 -0.00108 188 4XZ -0.00040 -0.00049 0.00198 0.00327 0.00477 189 4YZ 0.00033 -0.00115 0.00318 -0.00297 -0.00282 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.15898 0.14254 158 21 H 1S -0.00859 -0.02133 0.22383 159 2S -0.01971 -0.03375 0.16993 0.15543 160 22 O 1S 0.01282 0.01379 0.01124 0.00726 2.07561 161 2S -0.02690 -0.02820 -0.02518 -0.01492 -0.17780 162 2PX -0.05199 -0.09373 0.06394 0.11719 0.01475 163 2PY 0.01029 0.00387 0.00181 0.02321 -0.00635 164 2PZ 0.02051 0.02785 -0.01430 -0.03434 0.03934 165 3S -0.06286 -0.05494 -0.05215 -0.03218 -0.24635 166 3PX -0.04015 -0.06768 0.05251 0.08468 0.01068 167 3PY -0.00200 -0.01336 0.01059 0.03133 -0.00454 168 3PZ 0.01346 0.01588 -0.00658 -0.02008 0.02576 169 4XX 0.00410 0.00236 0.00490 0.00625 -0.01277 170 4YY 0.00262 0.00065 0.00088 -0.00048 -0.01619 171 4ZZ 0.00078 0.00208 0.00015 -0.00212 -0.01262 172 4XY -0.00342 -0.00108 -0.00491 -0.00411 0.00340 173 4XZ -0.00327 -0.00477 -0.00201 0.00132 0.00109 174 4YZ 0.00297 0.00282 0.00129 0.00065 -0.00166 175 23 O 1S -0.00279 -0.00197 0.01124 0.00726 0.00077 176 2S 0.00879 0.00719 -0.02518 -0.01492 -0.00160 177 2PX 0.00864 -0.00699 0.06394 0.11719 0.00309 178 2PY -0.02792 -0.05716 0.00181 0.02321 -0.00910 179 2PZ -0.02038 -0.04583 0.01430 0.03434 -0.01112 180 3S 0.01002 -0.00121 -0.05215 -0.03218 -0.01101 181 3PX 0.00677 -0.00660 0.05251 0.08468 0.00396 182 3PY -0.02086 -0.04128 0.01059 0.03133 -0.01177 183 3PZ -0.01408 -0.02973 0.00658 0.02008 -0.00498 184 4XX -0.00004 -0.00076 0.00490 0.00625 -0.00004 185 4YY -0.00019 0.00011 0.00088 -0.00048 0.00000 186 4ZZ 0.00068 0.00223 0.00015 -0.00212 0.00031 187 4XY 0.00087 0.00097 -0.00491 -0.00411 -0.00039 188 4XZ 0.00058 0.00074 0.00201 -0.00132 -0.00056 189 4YZ -0.00091 0.00028 -0.00129 -0.00065 0.00099 161 162 163 164 165 161 2S 0.50274 162 2PX -0.02198 0.74389 163 2PY 0.01601 0.12919 0.61889 164 2PZ -0.07419 0.00015 -0.05188 0.66752 165 3S 0.59441 -0.11223 0.01663 -0.21222 0.76073 166 3PX -0.01636 0.49385 0.13506 0.00834 -0.07661 167 3PY 0.01073 0.14984 0.37207 -0.06152 0.01065 168 3PZ -0.04950 0.00045 -0.05988 0.42596 -0.13516 169 4XX -0.00781 0.01862 0.00492 -0.00627 -0.01081 170 4YY -0.00080 -0.00255 -0.00623 -0.00495 -0.00067 171 4ZZ -0.00841 -0.00096 -0.00036 0.04101 -0.01783 172 4XY -0.00727 -0.00374 0.00844 -0.00122 -0.00700 173 4XZ -0.00217 0.02953 0.00342 0.00833 -0.00677 174 4YZ 0.00377 0.00501 0.02715 -0.00460 0.00352 175 23 O 1S -0.00160 0.00309 -0.00910 0.01112 -0.01101 176 2S 0.00452 -0.00327 0.01813 -0.02883 0.02307 177 2PX -0.00327 -0.01315 0.01636 0.00429 -0.01882 178 2PY 0.01813 0.01636 0.00974 0.00656 0.07521 179 2PZ 0.02883 -0.00429 -0.00656 0.13503 0.06165 180 3S 0.02307 -0.01882 0.07521 -0.06165 0.06979 181 3PX -0.00690 -0.01054 0.01001 0.00411 -0.01400 182 3PY 0.02563 0.01559 0.02103 0.00494 0.06315 183 3PZ 0.01321 -0.00628 -0.01230 0.10395 0.03228 184 4XX 0.00051 0.00134 -0.00203 -0.00079 0.00033 185 4YY 0.00009 0.00262 -0.00255 -0.00359 0.00030 186 4ZZ -0.00108 0.00063 0.00115 0.00255 -0.00505 187 4XY 0.00093 -0.00269 -0.00036 0.00260 0.00163 188 4XZ 0.00137 0.00084 -0.00055 0.00314 0.00165 189 4YZ -0.00234 -0.00156 -0.00159 -0.00245 -0.00364 166 167 168 169 170 166 3PX 0.33563 167 3PY 0.12924 0.23553 168 3PZ 0.00428 -0.05356 0.27451 169 4XX 0.01189 0.00471 -0.00415 0.00115 170 4YY -0.00185 -0.00334 -0.00251 0.00002 0.00074 171 4ZZ 0.00021 -0.00225 0.02579 -0.00029 -0.00028 172 4XY -0.00178 0.00439 -0.00133 -0.00011 -0.00011 173 4XZ 0.01899 0.00422 0.00517 0.00061 -0.00027 174 4YZ 0.00536 0.01606 -0.00407 0.00025 -0.00009 175 23 O 1S 0.00396 -0.01177 0.00498 -0.00004 0.00000 176 2S -0.00690 0.02563 -0.01321 0.00051 0.00009 177 2PX -0.01054 0.01559 0.00628 0.00134 0.00262 178 2PY 0.01001 0.02103 0.01230 -0.00203 -0.00255 179 2PZ -0.00411 -0.00494 0.10395 0.00079 0.00359 180 3S -0.01400 0.06315 -0.03228 0.00033 0.00030 181 3PX -0.00576 0.01263 0.00650 0.00048 0.00182 182 3PY 0.01263 0.02454 0.00922 -0.00127 -0.00108 183 3PZ -0.00650 -0.00922 0.07744 0.00037 0.00177 184 4XX 0.00048 -0.00127 -0.00037 0.00030 0.00001 185 4YY 0.00182 -0.00108 -0.00177 0.00001 0.00036 186 4ZZ 0.00090 0.00019 0.00042 -0.00023 -0.00033 187 4XY -0.00200 -0.00074 0.00161 -0.00017 -0.00003 188 4XZ 0.00130 -0.00027 0.00232 -0.00001 0.00004 189 4YZ -0.00105 -0.00128 -0.00200 0.00004 -0.00004 171 172 173 174 175 171 4ZZ 0.00293 172 4XY 0.00005 0.00055 173 4XZ 0.00043 -0.00011 0.00156 174 4YZ -0.00013 0.00035 -0.00006 0.00154 175 23 O 1S 0.00031 -0.00039 0.00056 -0.00099 2.07561 176 2S -0.00108 0.00093 -0.00137 0.00234 -0.17780 177 2PX 0.00063 -0.00269 -0.00084 0.00156 0.01475 178 2PY 0.00115 -0.00036 0.00055 0.00159 -0.00635 179 2PZ -0.00255 -0.00260 0.00314 -0.00245 -0.03934 180 3S -0.00505 0.00163 -0.00165 0.00364 -0.24635 181 3PX 0.00090 -0.00200 -0.00130 0.00105 0.01068 182 3PY 0.00019 -0.00074 0.00027 0.00128 -0.00454 183 3PZ -0.00042 -0.00161 0.00232 -0.00200 -0.02576 184 4XX -0.00023 -0.00017 0.00001 -0.00004 -0.01277 185 4YY -0.00033 -0.00003 -0.00004 0.00004 -0.01619 186 4ZZ 0.00088 0.00012 -0.00005 0.00016 -0.01262 187 4XY 0.00012 0.00010 0.00001 -0.00001 0.00340 188 4XZ 0.00005 -0.00001 -0.00017 0.00006 -0.00109 189 4YZ -0.00016 0.00001 0.00006 -0.00043 0.00166 176 177 178 179 180 176 2S 0.50274 177 2PX -0.02198 0.74389 178 2PY 0.01601 0.12919 0.61889 179 2PZ 0.07419 -0.00015 0.05188 0.66752 180 3S 0.59441 -0.11223 0.01663 0.21222 0.76073 181 3PX -0.01636 0.49385 0.13506 -0.00834 -0.07661 182 3PY 0.01073 0.14984 0.37207 0.06152 0.01065 183 3PZ 0.04950 -0.00045 0.05988 0.42596 0.13516 184 4XX -0.00781 0.01862 0.00492 0.00627 -0.01081 185 4YY -0.00080 -0.00255 -0.00623 0.00495 -0.00067 186 4ZZ -0.00841 -0.00096 -0.00036 -0.04101 -0.01783 187 4XY -0.00727 -0.00374 0.00844 0.00122 -0.00700 188 4XZ 0.00217 -0.02953 -0.00342 0.00833 0.00677 189 4YZ -0.00377 -0.00501 -0.02715 -0.00460 -0.00352 181 182 183 184 185 181 3PX 0.33563 182 3PY 0.12924 0.23553 183 3PZ -0.00428 0.05356 0.27451 184 4XX 0.01189 0.00471 0.00415 0.00115 185 4YY -0.00185 -0.00334 0.00251 0.00002 0.00074 186 4ZZ 0.00021 -0.00225 -0.02579 -0.00029 -0.00028 187 4XY -0.00178 0.00439 0.00133 -0.00011 -0.00011 188 4XZ -0.01899 -0.00422 0.00517 -0.00061 0.00027 189 4YZ -0.00536 -0.01606 -0.00407 -0.00025 0.00009 186 187 188 189 186 4ZZ 0.00293 187 4XY 0.00005 0.00055 188 4XZ -0.00043 0.00011 0.00156 189 4YZ 0.00013 -0.00035 -0.00006 0.00154 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.01338 0.32600 3 2PX 0.00000 0.00000 0.39185 4 2PY 0.00000 0.00000 0.00000 0.34895 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41139 6 3S -0.03626 0.23449 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09432 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11484 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07561 10 4XX -0.00109 -0.00530 0.00000 0.00000 0.00000 11 4YY -0.00092 -0.00901 0.00000 0.00000 0.00000 12 4ZZ -0.00146 0.00117 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00197 0.03104 0.00025 0.00168 0.09662 17 2S -0.00122 0.01265 -0.00001 0.00088 0.06397 18 3 C 1S 0.00000 -0.00055 -0.00217 -0.00010 -0.00069 19 2S -0.00060 0.01175 0.03226 0.00159 0.00980 20 2PX -0.00230 0.03309 0.03731 0.00939 0.02653 21 2PY -0.00008 0.00109 0.01190 0.01558 -0.00035 22 2PZ -0.00064 0.00958 0.02710 0.00035 -0.00036 23 3S 0.00057 0.00549 0.01333 0.00072 0.01080 24 3PX -0.00061 0.01568 0.00074 0.00447 0.00875 25 3PY 0.00019 -0.00087 0.00536 0.02581 -0.00098 26 3PZ -0.00040 0.00362 0.01498 -0.00025 0.00130 27 4XX -0.00012 0.00170 -0.00077 0.00041 0.00200 28 4YY 0.00001 -0.00036 -0.00062 0.00004 -0.00019 29 4ZZ 0.00001 -0.00045 -0.00070 -0.00002 -0.00027 30 4XY -0.00002 0.00017 0.00021 0.00110 0.00021 31 4XZ -0.00014 0.00145 0.00176 0.00028 -0.00003 32 4YZ -0.00001 0.00010 0.00029 0.00035 0.00000 33 4 H 1S 0.00000 -0.00021 -0.00066 -0.00005 0.00000 34 2S 0.00026 -0.00353 -0.01002 -0.00095 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00009 -0.00016 0.00000 -0.00024 37 2PX 0.00000 -0.00005 -0.00005 -0.00001 -0.00005 38 2PY 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 39 2PZ 0.00000 -0.00030 -0.00036 0.00000 -0.00052 40 3S -0.00001 -0.00108 0.00148 -0.00004 -0.00519 41 3PX -0.00009 0.00033 0.00049 -0.00020 0.00027 42 3PY 0.00000 -0.00010 0.00004 -0.00102 0.00000 43 3PZ 0.00010 -0.00226 0.00101 -0.00028 -0.00558 44 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00002 0.00003 0.00001 0.00006 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00003 0.00003 0.00001 0.00008 49 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00013 0.00034 -0.00001 0.00019 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00002 0.00000 0.00000 -0.00006 54 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 56 2PZ 0.00000 -0.00006 0.00000 0.00000 -0.00019 57 3S 0.00007 -0.00081 0.00000 0.00000 -0.00121 58 3PX 0.00000 0.00000 -0.00080 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 -0.00162 0.00000 60 3PZ 0.00010 -0.00055 0.00000 0.00000 0.00107 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00000 0.00006 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00002 -0.00002 -0.00008 71 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 72 2PY 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 73 2PZ 0.00000 -0.00011 -0.00006 -0.00011 -0.00027 74 3S -0.00001 -0.00053 -0.00080 0.00050 -0.00351 75 3PX 0.00000 -0.00033 0.00003 0.00000 -0.00042 76 3PY 0.00000 -0.00025 -0.00033 0.00003 -0.00004 77 3PZ 0.00009 -0.00230 -0.00096 -0.00058 -0.00465 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 83 4YZ 0.00000 0.00001 0.00001 0.00000 0.00002 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00008 0.00016 0.00000 0.00015 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00006 0.00001 0.00021 0.00010 88 12 C 1S 0.00000 -0.00020 -0.00060 -0.00048 -0.00024 89 2S -0.00020 0.00515 0.01170 0.00949 0.00422 90 2PX -0.00062 0.01221 0.00976 0.01972 0.00705 91 2PY -0.00064 0.01324 0.02214 0.00745 0.00781 92 2PZ -0.00019 0.00380 0.00603 0.00741 -0.00061 93 3S 0.00028 0.00640 0.01788 0.00841 0.01039 94 3PX -0.00061 0.01010 -0.00081 0.01285 0.00454 95 3PY -0.00067 0.01063 0.01371 -0.00107 0.00493 96 3PZ -0.00022 0.00175 0.00356 0.00521 0.00043 97 4XX -0.00001 0.00030 -0.00066 0.00102 0.00026 98 4YY -0.00001 0.00020 0.00081 -0.00058 0.00027 99 4ZZ 0.00000 -0.00018 -0.00016 -0.00015 -0.00006 100 4XY -0.00007 0.00120 0.00044 0.00038 0.00065 101 4XZ -0.00003 0.00043 0.00025 0.00066 0.00003 102 4YZ -0.00003 0.00045 0.00068 0.00019 0.00003 103 13 H 1S 0.00000 -0.00014 -0.00050 -0.00004 0.00000 104 2S 0.00018 -0.00271 -0.00843 0.00023 -0.00011 105 14 H 1S 0.00000 -0.00018 -0.00009 -0.00038 -0.00001 106 2S 0.00017 -0.00314 -0.00069 -0.00668 -0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00002 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 127 3S 0.00000 -0.00024 0.00006 -0.00001 -0.00053 128 3PX 0.00000 -0.00029 0.00002 -0.00014 -0.00013 129 3PY 0.00001 -0.00037 -0.00034 -0.00015 -0.00023 130 3PZ -0.00001 -0.00005 0.00026 0.00030 -0.00029 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00009 0.00006 0.00020 0.00001 139 2PX 0.00000 0.00007 0.00032 0.00122 0.00012 140 2PY 0.00000 0.00003 0.00077 0.00187 0.00027 141 2PZ 0.00000 -0.00002 0.00006 0.00023 -0.00001 142 3S 0.00014 -0.00004 -0.00004 0.00261 0.00094 143 3PX 0.00002 0.00072 0.00028 0.00580 0.00057 144 3PY 0.00009 -0.00126 0.00484 0.00616 0.00128 145 3PZ 0.00000 -0.00033 0.00095 0.00210 0.00017 146 4XX 0.00000 0.00000 -0.00001 -0.00002 0.00000 147 4YY 0.00000 0.00003 0.00007 0.00008 0.00002 148 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00003 0.00003 0.00011 0.00001 150 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00005 0.00004 156 20 H 1S 0.00000 -0.00002 -0.00005 -0.00004 0.00000 157 2S 0.00003 -0.00061 -0.00194 -0.00176 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00007 0.00000 -0.00041 0.00000 166 3PX 0.00000 -0.00002 0.00006 -0.00019 0.00000 167 3PY 0.00000 -0.00022 -0.00006 -0.00135 -0.00002 168 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29354 7 3PX 0.00000 0.08688 8 3PY 0.00000 0.00000 0.13458 9 3PZ 0.00000 0.00000 0.00000 0.05435 10 4XX -0.00501 0.00000 0.00000 0.00000 0.00134 11 4YY -0.00634 0.00000 0.00000 0.00000 0.00007 12 4ZZ 0.00257 0.00000 0.00000 0.00000 -0.00028 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04211 0.00025 0.00016 0.04339 -0.00121 17 2S 0.02299 -0.00009 -0.00061 0.04211 -0.00286 18 3 C 1S -0.00073 -0.00155 0.00003 -0.00067 -0.00014 19 2S 0.01369 0.01812 -0.00012 0.00769 0.00189 20 2PX 0.03439 0.00354 0.00427 0.01065 -0.00092 21 2PY 0.00012 0.00651 0.02858 -0.00075 0.00050 22 2PZ 0.00626 0.01220 -0.00001 -0.00083 0.00199 23 3S -0.01157 0.00210 0.00067 0.00480 0.00253 24 3PX 0.01608 0.00065 0.00457 0.00413 -0.00076 25 3PY -0.00246 0.00505 0.04680 -0.00117 0.00049 26 3PZ 0.00205 0.01102 -0.00111 0.00079 0.00106 27 4XX 0.00204 -0.00084 0.00052 0.00077 0.00004 28 4YY -0.00084 -0.00018 -0.00011 -0.00027 -0.00002 29 4ZZ -0.00065 -0.00048 -0.00014 -0.00054 -0.00012 30 4XY 0.00000 0.00003 0.00069 0.00000 0.00005 31 4XZ 0.00074 0.00010 0.00003 0.00005 -0.00009 32 4YZ 0.00005 0.00009 0.00034 0.00000 -0.00002 33 4 H 1S -0.00370 -0.00328 0.00035 -0.00008 0.00009 34 2S -0.01436 -0.01419 0.00090 -0.00023 0.00050 35 5 C 1S 0.00005 0.00007 0.00000 0.00007 0.00000 36 2S -0.00115 -0.00140 -0.00001 -0.00138 -0.00001 37 2PX -0.00166 -0.00021 -0.00016 -0.00015 0.00000 38 2PY -0.00026 -0.00034 -0.00115 -0.00035 0.00000 39 2PZ -0.00152 -0.00242 -0.00027 0.00058 -0.00002 40 3S -0.00123 0.00329 -0.00079 -0.00657 -0.00011 41 3PX -0.00104 -0.00058 -0.00076 0.00089 0.00000 42 3PY -0.00022 -0.00048 -0.00494 -0.00034 0.00003 43 3PZ -0.00338 0.00197 -0.00136 -0.00205 -0.00016 44 4XX 0.00003 0.00011 -0.00003 0.00007 0.00000 45 4YY 0.00003 -0.00001 0.00001 0.00000 0.00000 46 4ZZ 0.00012 -0.00003 0.00003 0.00017 0.00000 47 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 48 4XZ 0.00022 0.00003 0.00003 0.00021 0.00000 49 4YZ 0.00000 0.00006 0.00022 -0.00001 0.00000 50 6 H 1S 0.00011 0.00019 0.00000 0.00005 0.00000 51 2S 0.00160 0.00242 -0.00013 0.00099 0.00001 52 7 C 1S 0.00007 0.00000 0.00000 0.00010 0.00000 53 2S -0.00081 0.00000 0.00000 -0.00055 0.00000 54 2PX 0.00000 -0.00080 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 -0.00162 0.00000 0.00000 56 2PZ -0.00121 0.00000 0.00000 0.00107 0.00000 57 3S -0.00459 0.00000 0.00000 -0.00156 0.00001 58 3PX 0.00000 -0.00320 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 -0.00866 0.00000 0.00000 60 3PZ -0.00156 0.00000 0.00000 0.00452 -0.00002 61 4XX 0.00001 0.00000 0.00000 -0.00002 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00002 0.00000 0.00000 -0.00003 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 68 2S 0.00022 0.00001 0.00003 -0.00012 0.00000 69 9 C 1S 0.00000 0.00003 0.00000 0.00004 0.00000 70 2S -0.00029 -0.00047 -0.00019 -0.00092 0.00000 71 2PX -0.00023 0.00002 -0.00017 0.00066 0.00000 72 2PY 0.00030 -0.00065 0.00004 0.00112 0.00000 73 2PZ -0.00115 -0.00094 -0.00077 -0.00110 -0.00001 74 3S -0.00131 -0.00390 0.00307 -0.00620 -0.00006 75 3PX -0.00082 0.00059 -0.00001 0.00054 0.00001 76 3PY 0.00110 -0.00137 0.00056 0.00211 -0.00001 77 3PZ -0.00452 -0.00237 -0.00001 -0.00397 -0.00012 78 4XX 0.00001 0.00003 -0.00008 -0.00003 0.00000 79 4YY -0.00002 -0.00002 0.00010 0.00000 0.00000 80 4ZZ 0.00002 0.00003 -0.00010 0.00004 0.00000 81 4XY -0.00001 0.00000 0.00000 0.00002 0.00000 82 4XZ 0.00004 0.00000 0.00005 0.00002 0.00000 83 4YZ 0.00001 0.00006 0.00000 0.00000 0.00000 84 10 H 1S 0.00005 0.00007 0.00000 -0.00004 0.00000 85 2S 0.00050 0.00109 -0.00026 -0.00014 0.00000 86 11 H 1S -0.00003 0.00004 0.00020 -0.00011 0.00000 87 2S -0.00016 0.00028 0.00182 -0.00020 0.00001 88 12 C 1S 0.00005 -0.00038 -0.00012 -0.00021 -0.00001 89 2S 0.00399 0.00604 0.00415 0.00297 0.00022 90 2PX 0.01394 -0.00057 0.00690 0.00184 -0.00077 91 2PY 0.01012 0.01048 -0.00083 0.00089 0.00060 92 2PZ 0.00280 0.00316 0.00414 -0.00148 0.00030 93 3S -0.00481 0.01216 -0.00513 0.00621 0.00064 94 3PX 0.00943 -0.00343 0.00661 0.00083 -0.00074 95 3PY 0.00531 0.00828 -0.00501 0.00062 0.00079 96 3PZ 0.00027 0.00153 0.00442 -0.00069 0.00021 97 4XX -0.00007 -0.00087 0.00173 0.00001 0.00005 98 4YY 0.00088 0.00124 -0.00132 0.00038 -0.00009 99 4ZZ -0.00033 -0.00033 0.00012 -0.00035 -0.00003 100 4XY 0.00057 0.00000 0.00000 0.00006 -0.00002 101 4XZ 0.00022 0.00000 0.00015 0.00011 -0.00003 102 4YZ 0.00016 0.00018 0.00000 0.00014 0.00000 103 13 H 1S -0.00280 -0.00303 0.00059 0.00001 0.00011 104 2S -0.01128 -0.01434 0.00426 -0.00019 0.00103 105 14 H 1S -0.00075 -0.00047 -0.00497 0.00025 -0.00001 106 2S -0.00116 0.00030 -0.01771 0.00063 -0.00025 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 111 2PZ 0.00001 0.00000 0.00003 0.00000 0.00000 112 3S 0.00004 0.00001 0.00019 0.00001 0.00000 113 3PX 0.00000 0.00006 -0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00011 -0.00007 0.00000 115 3PZ 0.00003 0.00001 0.00052 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S -0.00003 -0.00009 -0.00021 -0.00001 0.00000 124 2PX -0.00007 0.00000 -0.00043 0.00017 0.00000 125 2PY 0.00006 0.00001 -0.00027 0.00037 0.00000 126 2PZ -0.00004 -0.00034 -0.00041 0.00007 0.00000 127 3S -0.00063 0.00002 -0.00028 -0.00030 0.00000 128 3PX -0.00048 -0.00008 -0.00121 0.00043 0.00001 129 3PY 0.00011 -0.00058 -0.00120 0.00116 0.00004 130 3PZ -0.00066 0.00013 0.00185 -0.00036 -0.00003 131 4XX 0.00000 0.00000 0.00001 -0.00002 0.00000 132 4YY 0.00001 0.00000 -0.00002 0.00003 0.00000 133 4ZZ 0.00001 0.00000 0.00001 0.00001 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00001 0.00000 135 4XZ 0.00001 0.00001 0.00006 0.00001 0.00000 136 4YZ 0.00000 0.00004 0.00006 0.00002 0.00000 137 17 C 1S 0.00005 -0.00008 0.00000 -0.00001 0.00000 138 2S -0.00009 0.00091 0.00035 0.00032 0.00000 139 2PX 0.00158 0.00060 0.00586 0.00076 0.00000 140 2PY -0.00022 0.00443 0.00670 0.00053 0.00001 141 2PZ -0.00008 0.00082 0.00092 0.00001 0.00000 142 3S 0.00281 0.00257 0.00466 0.00185 0.00001 143 3PX 0.00367 -0.00078 0.01035 0.00121 -0.00002 144 3PY -0.00116 0.00994 0.00921 0.00120 0.00010 145 3PZ -0.00008 0.00215 0.00428 -0.00005 -0.00004 146 4XX -0.00023 -0.00011 -0.00020 -0.00011 0.00000 147 4YY 0.00050 0.00046 0.00053 0.00019 0.00000 148 4ZZ -0.00008 -0.00009 -0.00013 -0.00002 0.00000 149 4XY 0.00008 0.00003 0.00028 0.00004 0.00000 150 4XZ 0.00002 0.00000 0.00007 0.00000 0.00000 151 4YZ -0.00001 0.00003 0.00005 0.00004 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00003 -0.00001 -0.00004 -0.00002 0.00000 154 19 H 1S 0.00001 0.00002 0.00004 -0.00001 0.00000 155 2S 0.00013 0.00058 0.00076 -0.00011 0.00000 156 20 H 1S -0.00085 -0.00053 -0.00135 -0.00001 0.00000 157 2S -0.00506 -0.00547 -0.00782 -0.00004 0.00011 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00009 -0.00002 0.00008 0.00007 0.00000 160 22 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 161 2S 0.00003 -0.00005 -0.00020 0.00002 0.00000 162 2PX -0.00010 0.00014 -0.00016 -0.00002 0.00000 163 2PY -0.00041 -0.00013 -0.00134 -0.00007 0.00000 164 2PZ -0.00001 0.00000 0.00003 -0.00003 0.00000 165 3S -0.00081 -0.00035 -0.00262 0.00001 0.00000 166 3PX -0.00072 0.00126 -0.00104 -0.00009 0.00000 167 3PY -0.00356 -0.00072 -0.00698 -0.00044 0.00000 168 3PZ -0.00006 -0.00002 0.00021 -0.00023 0.00000 169 4XX 0.00002 0.00000 -0.00002 0.00000 0.00000 170 4YY 0.00001 0.00002 0.00023 0.00000 0.00000 171 4ZZ 0.00002 0.00000 -0.00004 0.00000 0.00000 172 4XY 0.00000 -0.00001 0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 -0.00002 0.00000 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S -0.00003 0.00000 0.00012 -0.00004 0.00000 181 3PX 0.00000 0.00001 0.00001 -0.00002 0.00000 182 3PY -0.00007 0.00000 0.00007 -0.00023 0.00000 183 3PZ -0.00004 0.00002 0.00013 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00013 0.00185 13 4XY 0.00000 0.00000 0.00090 14 4XZ 0.00000 0.00000 0.00000 0.00071 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 16 2 H 1S -0.00100 0.00749 0.00001 0.00002 0.00018 17 2S -0.00193 0.00678 0.00000 0.00001 0.00003 18 3 C 1S 0.00001 0.00002 -0.00002 -0.00013 -0.00001 19 2S -0.00053 -0.00045 0.00017 0.00141 0.00009 20 2PX -0.00091 -0.00035 0.00019 0.00193 0.00026 21 2PY 0.00006 -0.00001 0.00134 0.00027 0.00029 22 2PZ -0.00020 -0.00025 0.00012 -0.00004 0.00000 23 3S -0.00040 -0.00145 0.00004 0.00037 0.00003 24 3PX -0.00021 -0.00028 0.00003 0.00005 0.00004 25 3PY -0.00018 -0.00002 0.00103 0.00002 0.00021 26 3PZ -0.00046 -0.00041 -0.00002 -0.00001 -0.00001 27 4XX 0.00001 -0.00017 0.00004 -0.00008 0.00000 28 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 29 4ZZ -0.00001 0.00004 -0.00002 0.00000 0.00000 30 4XY 0.00000 -0.00004 -0.00003 -0.00001 0.00002 31 4XZ -0.00005 0.00001 -0.00003 0.00002 0.00000 32 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 33 4 H 1S 0.00001 -0.00001 0.00003 -0.00001 0.00000 34 2S 0.00032 -0.00036 0.00013 -0.00004 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00003 0.00000 0.00001 0.00000 37 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 39 2PZ 0.00000 0.00014 0.00000 0.00009 0.00000 40 3S -0.00007 0.00044 -0.00002 0.00013 0.00000 41 3PX -0.00006 0.00000 0.00000 0.00002 0.00001 42 3PY 0.00000 -0.00002 0.00010 0.00000 0.00005 43 3PZ -0.00017 0.00071 -0.00001 0.00016 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 57 3S 0.00000 0.00002 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 60 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00001 0.00005 -0.00001 0.00002 0.00003 74 3S -0.00008 0.00027 0.00000 0.00003 0.00004 75 3PX -0.00002 0.00002 0.00000 0.00000 0.00001 76 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 77 3PZ -0.00013 0.00057 -0.00006 0.00008 0.00010 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00002 0.00000 0.00000 -0.00001 88 12 C 1S -0.00002 0.00001 -0.00007 -0.00003 -0.00002 89 2S 0.00042 -0.00028 0.00108 0.00043 0.00037 90 2PX 0.00093 -0.00028 0.00036 0.00028 0.00058 91 2PY -0.00061 -0.00027 0.00032 0.00066 0.00020 92 2PZ 0.00035 -0.00006 0.00059 0.00003 0.00004 93 3S 0.00131 -0.00156 0.00073 0.00027 0.00018 94 3PX 0.00097 -0.00059 0.00000 0.00000 0.00014 95 3PY -0.00060 -0.00062 0.00000 0.00019 0.00000 96 3PZ 0.00037 -0.00036 0.00017 0.00005 0.00009 97 4XX -0.00010 -0.00004 -0.00001 -0.00002 -0.00002 98 4YY 0.00005 -0.00002 0.00003 -0.00001 -0.00001 99 4ZZ -0.00003 0.00002 -0.00004 0.00000 0.00000 100 4XY -0.00003 -0.00002 0.00002 0.00001 0.00002 101 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00002 0.00000 0.00000 104 2S -0.00034 -0.00014 -0.00005 -0.00003 -0.00001 105 14 H 1S 0.00013 0.00000 0.00003 0.00000 0.00000 106 2S 0.00093 -0.00012 0.00001 -0.00001 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00002 0.00001 0.00001 0.00000 128 3PX 0.00003 -0.00001 0.00001 0.00000 0.00001 129 3PY 0.00001 -0.00002 0.00005 0.00001 0.00001 130 3PZ 0.00000 0.00003 -0.00003 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00003 0.00000 0.00000 139 2PX 0.00005 0.00000 0.00002 0.00001 0.00001 140 2PY 0.00007 -0.00001 0.00011 0.00001 0.00002 141 2PZ 0.00002 0.00000 0.00002 0.00000 0.00000 142 3S 0.00019 -0.00014 0.00013 0.00000 0.00002 143 3PX 0.00022 -0.00005 0.00003 0.00000 0.00004 144 3PY 0.00050 -0.00024 0.00025 0.00006 0.00004 145 3PZ 0.00013 0.00000 0.00005 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 157 2S -0.00003 -0.00001 0.00006 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.11507 0.16312 18 3 C 1S 0.00000 0.00019 2.05282 19 2S -0.00019 -0.00279 -0.01370 0.32755 20 2PX -0.00026 -0.00295 0.00000 0.00000 0.40211 21 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 22 2PZ -0.00048 -0.00661 0.00000 0.00000 0.00000 23 3S -0.00397 -0.01341 -0.02917 0.19680 0.00000 24 3PX -0.00158 -0.00516 0.00000 0.00000 0.06992 25 3PY 0.00003 0.00029 0.00000 0.00000 0.00000 26 3PZ -0.00003 -0.00224 0.00000 0.00000 0.00000 27 4XX -0.00003 -0.00058 -0.00141 -0.00118 0.00000 28 4YY 0.00000 0.00000 -0.00098 -0.00926 0.00000 29 4ZZ 0.00009 0.00098 -0.00134 -0.00220 0.00000 30 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00006 0.00016 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 33 4 H 1S -0.00002 -0.00108 -0.00201 0.03151 0.05811 34 2S -0.00105 -0.00576 -0.00121 0.01248 0.03818 35 5 C 1S 0.00000 0.00000 0.00000 -0.00046 0.00000 36 2S 0.00000 0.00013 -0.00046 0.00935 0.00000 37 2PX 0.00000 0.00003 0.00000 0.00000 0.00347 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00052 -0.00253 0.03966 0.00000 40 3S 0.00014 0.00203 -0.00031 0.01099 0.00000 41 3PX -0.00001 0.00011 0.00000 0.00000 0.01020 42 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 43 3PZ 0.00034 0.00381 -0.00167 0.02306 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00051 0.00000 45 4YY 0.00000 0.00000 0.00000 -0.00038 0.00000 46 4ZZ 0.00000 -0.00001 -0.00026 0.00361 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00201 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00013 51 2S 0.00000 -0.00014 0.00019 -0.00255 -0.00201 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 0.00000 -0.00009 -0.00005 54 2PX 0.00000 0.00000 0.00000 -0.00016 -0.00005 55 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 2PZ 0.00000 0.00006 0.00000 -0.00024 -0.00005 57 3S 0.00000 0.00022 0.00005 -0.00115 -0.00166 58 3PX 0.00000 0.00001 0.00007 -0.00140 -0.00021 59 3PY 0.00000 0.00003 0.00000 -0.00001 -0.00016 60 3PZ -0.00002 -0.00012 0.00007 -0.00138 -0.00015 61 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00013 0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00006 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00002 0.00000 -0.00001 0.00000 72 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00028 0.00000 0.00000 -0.00002 74 3S 0.00008 0.00133 0.00002 -0.00042 -0.00038 75 3PX 0.00000 0.00013 0.00001 -0.00023 -0.00001 76 3PY 0.00000 0.00008 0.00001 -0.00016 0.00004 77 3PZ 0.00023 0.00299 0.00001 -0.00023 -0.00088 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00016 0.00000 0.00000 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00010 0.00000 0.00001 -0.00002 88 12 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 89 2S -0.00012 -0.00246 0.00000 -0.00004 -0.00014 90 2PX -0.00011 -0.00188 0.00000 -0.00018 -0.00039 91 2PY -0.00015 -0.00265 0.00000 -0.00006 -0.00026 92 2PZ -0.00028 -0.00439 0.00000 0.00000 0.00000 93 3S -0.00433 -0.01673 0.00004 -0.00071 -0.00159 94 3PX -0.00145 -0.00463 0.00012 -0.00201 -0.00290 95 3PY -0.00193 -0.00635 0.00004 -0.00086 -0.00298 96 3PZ -0.00115 -0.00515 0.00000 0.00003 0.00007 97 4XX -0.00001 -0.00018 0.00000 0.00002 0.00004 98 4YY 0.00000 -0.00017 0.00000 0.00000 0.00001 99 4ZZ 0.00004 0.00064 0.00000 0.00000 0.00000 100 4XY 0.00000 -0.00006 0.00000 0.00000 0.00003 101 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 102 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 104 2S -0.00039 -0.00053 0.00000 0.00014 0.00021 105 14 H 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 106 2S -0.00016 -0.00027 0.00000 -0.00004 0.00019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00003 115 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 127 3S 0.00001 0.00040 0.00000 -0.00015 -0.00040 128 3PX 0.00000 0.00002 0.00000 -0.00019 -0.00077 129 3PY 0.00000 0.00007 0.00000 0.00000 -0.00056 130 3PZ 0.00003 0.00037 0.00000 -0.00010 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00014 0.00000 0.00000 -0.00002 139 2PX 0.00000 -0.00021 0.00000 -0.00002 -0.00004 140 2PY -0.00001 -0.00057 0.00000 -0.00001 -0.00004 141 2PZ -0.00001 -0.00047 0.00000 0.00000 0.00000 142 3S -0.00045 -0.00291 0.00001 0.00008 0.00017 143 3PX -0.00012 -0.00089 0.00004 -0.00032 0.00009 144 3PY -0.00066 -0.00300 0.00002 -0.00065 -0.00158 145 3PZ 0.00017 0.00034 0.00000 0.00000 -0.00001 146 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00004 0.00000 0.00000 0.00001 156 20 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 157 2S -0.00007 0.00021 0.00000 0.00003 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00004 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 165 3S -0.00001 0.00036 0.00000 -0.00002 -0.00006 166 3PX 0.00000 0.00003 0.00000 -0.00004 0.00002 167 3PY -0.00001 0.00001 0.00000 -0.00007 -0.00006 168 3PZ 0.00000 0.00025 0.00000 0.00000 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 182 3PY 0.00000 -0.00001 0.00000 0.00000 0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.35515 22 2PZ 0.00000 0.41443 23 3S 0.00000 0.00000 0.23665 24 3PX 0.00000 0.00000 0.00000 0.05819 25 3PY 0.12496 0.00000 0.00000 0.00000 0.14681 26 3PZ 0.00000 0.07776 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 0.00011 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00540 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00177 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.01630 0.02420 0.04222 0.02403 0.00788 34 2S 0.01123 0.01527 0.03625 0.01857 0.00865 35 5 C 1S 0.00000 -0.00253 -0.00031 0.00000 0.00000 36 2S 0.00000 0.03966 0.01099 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.01020 0.00000 38 2PY 0.01518 0.00000 0.00000 0.00000 0.02443 39 2PZ 0.00000 0.09673 0.03106 0.00000 0.00000 40 3S 0.00000 0.03106 -0.00467 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.01004 0.00000 42 3PY 0.02443 0.00000 0.00000 0.00000 0.04128 43 3PZ 0.00000 0.01798 0.01031 0.00000 0.00000 44 4XX 0.00000 -0.00133 -0.00199 0.00000 0.00000 45 4YY 0.00000 -0.00084 -0.00083 0.00000 0.00000 46 4ZZ 0.00000 0.00229 0.00381 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00046 0.00000 49 4YZ 0.00204 0.00000 0.00000 0.00000 0.00130 50 6 H 1S -0.00001 -0.00057 -0.00414 0.00017 0.00006 51 2S -0.00037 -0.00816 -0.01645 0.00033 -0.00017 52 7 C 1S 0.00000 0.00000 -0.00001 -0.00009 0.00000 53 2S -0.00002 -0.00030 -0.00108 0.00033 -0.00010 54 2PX -0.00002 -0.00036 0.00148 0.00049 0.00004 55 2PY -0.00004 0.00000 -0.00004 -0.00020 -0.00102 56 2PZ -0.00002 -0.00052 -0.00519 0.00027 0.00000 57 3S -0.00026 -0.00152 -0.00123 -0.00104 -0.00022 58 3PX -0.00034 -0.00242 0.00329 -0.00058 -0.00048 59 3PY -0.00115 -0.00027 -0.00079 -0.00076 -0.00494 60 3PZ -0.00035 0.00058 -0.00657 0.00089 -0.00034 61 4XX 0.00000 -0.00002 -0.00011 0.00000 0.00003 62 4YY 0.00000 0.00000 -0.00007 -0.00006 0.00000 63 4ZZ 0.00000 0.00014 0.00044 0.00000 -0.00002 64 4XY 0.00001 0.00000 -0.00002 0.00000 0.00010 65 4XZ 0.00000 0.00009 0.00013 0.00002 0.00000 66 4YZ 0.00001 0.00000 0.00000 0.00001 0.00005 67 8 H 1S 0.00000 0.00000 0.00014 -0.00001 0.00000 68 2S 0.00000 0.00052 0.00203 0.00011 -0.00002 69 9 C 1S 0.00000 0.00000 0.00002 0.00001 0.00001 70 2S 0.00000 0.00000 -0.00038 -0.00013 -0.00025 71 2PX -0.00001 -0.00002 -0.00082 -0.00015 -0.00037 72 2PY 0.00000 -0.00001 -0.00067 -0.00049 -0.00013 73 2PZ 0.00001 0.00001 -0.00021 -0.00050 0.00023 74 3S -0.00012 -0.00033 -0.00472 -0.00150 -0.00083 75 3PX 0.00000 -0.00044 -0.00311 -0.00045 -0.00033 76 3PY -0.00001 -0.00039 -0.00270 -0.00135 0.00002 77 3PZ 0.00041 0.00008 -0.00122 -0.00233 0.00171 78 4XX 0.00000 0.00000 0.00003 0.00006 -0.00001 79 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00002 80 4ZZ 0.00000 0.00000 0.00001 -0.00001 -0.00003 81 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 84 10 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 85 2S 0.00000 0.00000 0.00032 0.00023 0.00000 86 11 H 1S 0.00000 0.00000 0.00004 0.00004 0.00007 87 2S 0.00010 -0.00001 0.00062 -0.00003 0.00138 88 12 C 1S 0.00000 0.00000 0.00002 0.00005 0.00006 89 2S -0.00006 0.00000 -0.00047 -0.00079 -0.00094 90 2PX -0.00015 0.00000 -0.00145 -0.00112 -0.00148 91 2PY 0.00004 0.00000 0.00037 0.00003 0.00033 92 2PZ 0.00000 0.00000 -0.00002 -0.00003 0.00002 93 3S -0.00205 0.00001 0.00196 0.00182 -0.00722 94 3PX -0.00037 -0.00001 -0.00137 -0.00149 -0.00113 95 3PY 0.00011 0.00003 0.00125 -0.00127 -0.00006 96 3PZ 0.00004 0.00013 0.00007 0.00000 0.00009 97 4XX 0.00006 0.00000 0.00018 0.00005 0.00049 98 4YY -0.00001 0.00000 -0.00003 0.00016 -0.00023 99 4ZZ 0.00000 0.00000 -0.00007 -0.00010 0.00001 100 4XY 0.00000 0.00000 0.00002 0.00008 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00005 0.00006 0.00007 104 2S 0.00018 0.00002 0.00085 0.00019 0.00129 105 14 H 1S -0.00001 0.00000 -0.00013 0.00002 -0.00083 106 2S -0.00059 0.00000 -0.00096 0.00000 -0.00342 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00001 -0.00007 109 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00005 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 3S -0.00002 0.00000 0.00002 -0.00009 -0.00040 113 3PX -0.00002 0.00000 0.00003 0.00000 0.00002 114 3PY 0.00023 0.00000 0.00002 0.00031 0.00174 115 3PZ 0.00003 0.00000 0.00003 0.00005 0.00024 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00001 0.00001 123 2S 0.00000 0.00000 0.00000 -0.00023 -0.00029 124 2PX -0.00002 0.00000 -0.00011 -0.00083 -0.00123 125 2PY -0.00001 0.00000 -0.00010 -0.00085 -0.00048 126 2PZ 0.00000 0.00000 -0.00008 0.00001 0.00014 127 3S -0.00017 -0.00004 -0.00079 -0.00183 -0.00156 128 3PX -0.00080 -0.00008 -0.00045 -0.00299 -0.00467 129 3PY -0.00053 -0.00022 -0.00069 -0.00411 -0.00149 130 3PZ 0.00037 0.00003 -0.00029 0.00119 0.00180 131 4XX 0.00000 0.00000 0.00001 0.00005 0.00006 132 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00002 138 2S -0.00001 0.00000 -0.00003 -0.00062 -0.00059 139 2PX 0.00000 0.00000 0.00011 -0.00069 -0.00063 140 2PY -0.00002 0.00000 0.00036 -0.00031 -0.00051 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00034 0.00000 0.00047 -0.00168 -0.00225 143 3PX -0.00045 0.00000 0.00066 -0.00122 -0.00274 144 3PY -0.00035 0.00000 0.00174 -0.00234 -0.00125 145 3PZ 0.00000 -0.00004 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00007 0.00014 0.00008 147 4YY 0.00000 0.00000 -0.00004 -0.00005 0.00004 148 4ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 149 4XY 0.00001 0.00000 0.00000 0.00008 0.00008 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00001 0.00004 0.00011 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 155 2S 0.00002 0.00001 0.00014 0.00042 0.00029 156 20 H 1S 0.00000 0.00000 0.00002 -0.00001 -0.00006 157 2S -0.00008 0.00000 0.00022 -0.00001 -0.00057 158 21 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00002 159 2S 0.00004 0.00000 -0.00022 -0.00002 0.00020 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00004 -0.00004 -0.00009 162 2PX 0.00000 0.00000 0.00015 0.00015 0.00008 163 2PY 0.00000 0.00000 0.00012 0.00012 -0.00009 164 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 165 3S -0.00015 0.00000 -0.00009 -0.00037 -0.00141 166 3PX -0.00005 -0.00001 0.00114 0.00065 0.00081 167 3PY -0.00015 0.00000 0.00108 0.00099 0.00001 168 3PZ -0.00004 0.00000 0.00004 -0.00013 -0.00038 169 4XX 0.00000 0.00000 -0.00001 0.00000 0.00003 170 4YY 0.00000 0.00000 0.00001 0.00001 0.00001 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00004 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 0.00001 0.00001 177 2PX 0.00000 0.00000 -0.00001 0.00001 0.00007 178 2PY 0.00000 0.00000 0.00001 0.00004 0.00006 179 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 180 3S 0.00000 0.00000 0.00005 0.00006 -0.00003 181 3PX 0.00003 0.00000 -0.00006 0.00010 0.00090 182 3PY 0.00003 0.00000 0.00010 0.00039 0.00072 183 3PZ -0.00001 0.00000 0.00009 0.00002 -0.00021 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00002 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 27 28 29 30 26 3PZ 0.05806 27 4XX 0.00000 0.00110 28 4YY 0.00000 0.00008 0.00073 29 4ZZ 0.00000 -0.00018 0.00004 0.00115 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00070 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00986 0.00181 -0.00036 -0.00081 0.00150 34 2S 0.00743 0.00240 0.00032 -0.00130 0.00026 35 5 C 1S -0.00167 0.00000 0.00000 -0.00026 0.00000 36 2S 0.02306 -0.00051 -0.00038 0.00361 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.01798 -0.00133 -0.00084 0.00229 0.00000 40 3S 0.01031 -0.00199 -0.00083 0.00381 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00190 -0.00204 -0.00069 0.00115 0.00000 44 4XX -0.00204 0.00002 0.00001 -0.00001 0.00000 45 4YY -0.00069 0.00001 0.00002 -0.00006 0.00000 46 4ZZ 0.00115 -0.00001 -0.00006 -0.00007 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00333 0.00000 0.00000 0.00002 0.00000 51 2S -0.01333 0.00015 0.00010 -0.00017 0.00000 52 7 C 1S 0.00010 0.00000 0.00000 0.00000 0.00000 53 2S -0.00226 0.00000 0.00000 0.00002 0.00000 54 2PX 0.00101 0.00001 0.00000 0.00003 0.00000 55 2PY -0.00028 0.00000 0.00000 0.00001 0.00000 56 2PZ -0.00558 0.00000 0.00000 0.00006 0.00000 57 3S -0.00338 0.00003 0.00003 0.00012 0.00000 58 3PX 0.00197 0.00011 -0.00001 -0.00003 0.00000 59 3PY -0.00136 -0.00003 0.00001 0.00003 -0.00004 60 3PZ -0.00205 0.00007 0.00000 0.00017 0.00000 61 4XX -0.00016 0.00000 0.00000 0.00000 0.00000 62 4YY -0.00017 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00071 0.00000 0.00000 0.00000 0.00000 64 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00016 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00034 0.00000 0.00000 0.00000 0.00000 68 2S 0.00381 0.00000 0.00000 -0.00001 0.00000 69 9 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 70 2S -0.00015 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00079 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00021 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 74 3S -0.00209 -0.00003 0.00002 0.00003 0.00001 75 3PX -0.00223 -0.00001 0.00002 -0.00001 0.00001 76 3PY -0.00093 0.00002 0.00000 -0.00001 0.00000 77 3PZ -0.00003 -0.00006 0.00000 0.00004 -0.00001 78 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 81 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 85 2S 0.00031 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 87 2S -0.00036 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00004 0.00001 0.00000 0.00000 0.00001 90 2PX -0.00017 0.00004 0.00001 0.00000 0.00004 91 2PY -0.00004 0.00003 0.00000 0.00000 0.00002 92 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 93 3S -0.00019 0.00023 0.00005 -0.00012 0.00007 94 3PX -0.00025 0.00024 0.00014 -0.00013 0.00016 95 3PY -0.00003 0.00023 0.00003 -0.00008 0.00004 96 3PZ 0.00106 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 98 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 104 2S 0.00040 -0.00002 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00001 0.00000 0.00000 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00003 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00039 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00026 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 127 3S -0.00041 0.00000 0.00000 0.00001 0.00000 128 3PX -0.00119 0.00001 0.00001 0.00000 0.00001 129 3PY -0.00149 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00008 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00000 0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00006 0.00000 -0.00002 0.00002 143 3PX 0.00000 0.00012 -0.00003 -0.00004 0.00010 144 3PY 0.00000 0.00014 0.00000 -0.00003 0.00005 145 3PZ -0.00020 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 155 2S 0.00024 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 157 2S 0.00020 -0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 165 3S -0.00002 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00014 -0.00001 0.00001 0.00000 0.00000 167 3PY -0.00010 -0.00002 0.00001 0.00000 -0.00001 168 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00007 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00134 32 4YZ 0.00000 0.00077 33 4 H 1S 0.00268 0.00071 0.21724 34 2S 0.00061 0.00016 0.11525 0.16428 35 5 C 1S 0.00000 0.00000 0.00000 0.00019 2.05282 36 2S 0.00000 0.00000 -0.00017 -0.00255 -0.01370 37 2PX 0.00201 0.00000 -0.00013 -0.00201 0.00000 38 2PY 0.00000 0.00204 -0.00001 -0.00037 0.00000 39 2PZ 0.00000 0.00000 -0.00057 -0.00816 0.00000 40 3S 0.00000 0.00000 -0.00414 -0.01645 -0.02917 41 3PX 0.00046 0.00000 0.00017 0.00033 0.00000 42 3PY 0.00000 0.00130 0.00006 -0.00017 0.00000 43 3PZ 0.00000 0.00000 -0.00333 -0.01333 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00015 -0.00141 45 4YY 0.00000 0.00000 0.00000 0.00010 -0.00098 46 4ZZ 0.00000 0.00000 0.00002 -0.00017 -0.00134 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ -0.00025 0.00000 0.00006 0.00029 0.00000 49 4YZ 0.00000 -0.00009 0.00002 0.00009 0.00000 50 6 H 1S 0.00006 0.00002 -0.00001 -0.00090 -0.00201 51 2S 0.00029 0.00009 -0.00090 -0.00524 -0.00121 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00003 0.00000 0.00000 0.00013 -0.00055 54 2PX 0.00003 0.00001 0.00000 0.00034 -0.00217 55 2PY 0.00001 0.00002 0.00000 -0.00001 -0.00010 56 2PZ 0.00008 0.00000 0.00000 0.00019 -0.00069 57 3S 0.00022 0.00000 0.00011 0.00160 -0.00073 58 3PX 0.00003 0.00006 0.00019 0.00242 -0.00155 59 3PY 0.00003 0.00022 0.00000 -0.00013 0.00003 60 3PZ 0.00021 -0.00001 0.00005 0.00099 -0.00067 61 4XX 0.00000 0.00000 0.00000 0.00001 -0.00014 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 63 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00002 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 -0.00014 0.00019 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00001 -0.00002 0.00000 0.00001 0.00004 75 3PX -0.00002 0.00000 0.00000 -0.00009 0.00012 76 3PY -0.00002 0.00000 0.00000 -0.00003 0.00004 77 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00008 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00027 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00013 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 93 3S -0.00001 0.00000 0.00008 0.00142 0.00002 94 3PX -0.00001 0.00000 0.00012 0.00196 0.00001 95 3PY -0.00001 0.00000 0.00010 0.00127 0.00001 96 3PZ -0.00006 0.00002 0.00002 0.00016 0.00001 97 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00018 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 -0.00006 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00008 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00000 0.00012 0.00001 128 3PX 0.00001 0.00000 0.00001 0.00006 0.00004 129 3PY -0.00001 0.00000 0.00000 -0.00010 0.00002 130 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00005 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00001 -0.00029 0.00000 143 3PX 0.00000 0.00000 -0.00004 -0.00034 0.00000 144 3PY 0.00000 0.00000 0.00003 0.00045 0.00000 145 3PZ 0.00000 0.00002 0.00001 0.00014 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00010 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00008 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00019 0.00000 166 3PX 0.00000 0.00000 -0.00002 0.00013 0.00000 167 3PY 0.00000 0.00000 -0.00001 0.00014 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.32755 37 2PX 0.00000 0.40211 38 2PY 0.00000 0.00000 0.35515 39 2PZ 0.00000 0.00000 0.00000 0.41443 40 3S 0.19680 0.00000 0.00000 0.00000 0.23665 41 3PX 0.00000 0.06992 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.12496 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.07776 0.00000 44 4XX -0.00118 0.00000 0.00000 0.00000 0.00011 45 4YY -0.00926 0.00000 0.00000 0.00000 -0.00540 46 4ZZ -0.00220 0.00000 0.00000 0.00000 -0.00177 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03151 0.05811 0.01630 0.02420 0.04222 51 2S 0.01248 0.03818 0.01123 0.01527 0.03625 52 7 C 1S -0.00060 -0.00230 -0.00008 -0.00064 0.00057 53 2S 0.01175 0.03309 0.00109 0.00958 0.00549 54 2PX 0.03226 0.03731 0.01190 0.02710 0.01333 55 2PY 0.00159 0.00939 0.01558 0.00035 0.00072 56 2PZ 0.00980 0.02653 -0.00035 -0.00036 0.01080 57 3S 0.01369 0.03439 0.00012 0.00626 -0.01157 58 3PX 0.01812 0.00354 0.00651 0.01220 0.00210 59 3PY -0.00012 0.00427 0.02858 -0.00001 0.00067 60 3PZ 0.00769 0.01065 -0.00075 -0.00083 0.00480 61 4XX 0.00189 -0.00092 0.00050 0.00199 0.00253 62 4YY -0.00053 -0.00091 0.00006 -0.00020 -0.00040 63 4ZZ -0.00045 -0.00035 -0.00001 -0.00025 -0.00145 64 4XY 0.00017 0.00019 0.00134 0.00012 0.00004 65 4XZ 0.00141 0.00193 0.00027 -0.00004 0.00037 66 4YZ 0.00009 0.00026 0.00029 0.00000 0.00003 67 8 H 1S -0.00019 -0.00026 0.00000 -0.00048 -0.00397 68 2S -0.00279 -0.00295 0.00008 -0.00661 -0.01341 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 70 2S -0.00004 -0.00014 -0.00006 0.00000 -0.00047 71 2PX -0.00018 -0.00039 -0.00015 0.00000 -0.00145 72 2PY -0.00006 -0.00026 0.00004 0.00000 0.00037 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 74 3S -0.00071 -0.00159 -0.00205 0.00001 0.00196 75 3PX -0.00201 -0.00290 -0.00037 -0.00001 -0.00137 76 3PY -0.00086 -0.00298 0.00011 0.00003 0.00125 77 3PZ 0.00003 0.00007 0.00004 0.00013 0.00007 78 4XX 0.00002 0.00004 0.00006 0.00000 0.00018 79 4YY 0.00000 0.00001 -0.00001 0.00000 -0.00003 80 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00007 81 4XY 0.00000 0.00003 0.00000 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 85 2S 0.00014 0.00021 0.00018 0.00002 0.00085 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00013 87 2S -0.00004 0.00019 -0.00059 0.00000 -0.00096 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 89 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 90 2PX -0.00001 0.00000 -0.00001 -0.00002 -0.00082 91 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00067 92 2PZ 0.00000 -0.00002 0.00001 0.00001 -0.00021 93 3S -0.00042 -0.00038 -0.00012 -0.00033 -0.00472 94 3PX -0.00023 -0.00001 0.00000 -0.00044 -0.00311 95 3PY -0.00016 0.00004 -0.00001 -0.00039 -0.00270 96 3PZ -0.00023 -0.00088 0.00041 0.00008 -0.00122 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 98 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 100 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 -0.00001 0.00000 0.00000 0.00032 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 106 2S 0.00001 -0.00002 0.00010 -0.00001 0.00062 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00002 113 3PX 0.00000 0.00000 -0.00002 0.00000 0.00003 114 3PY 0.00000 0.00003 0.00023 0.00000 0.00002 115 3PZ 0.00000 0.00000 0.00003 0.00000 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00003 124 2PX -0.00002 -0.00004 0.00000 0.00000 0.00011 125 2PY -0.00001 -0.00004 -0.00002 0.00000 0.00036 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00008 0.00017 -0.00034 0.00000 0.00047 128 3PX -0.00032 0.00009 -0.00045 0.00000 0.00066 129 3PY -0.00065 -0.00158 -0.00035 0.00000 0.00174 130 3PZ 0.00000 -0.00001 0.00000 -0.00004 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00007 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00011 140 2PY 0.00000 -0.00001 -0.00001 0.00000 -0.00010 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 142 3S -0.00015 -0.00040 -0.00017 -0.00004 -0.00079 143 3PX -0.00019 -0.00077 -0.00080 -0.00008 -0.00045 144 3PY 0.00000 -0.00056 -0.00053 -0.00022 -0.00069 145 3PZ -0.00010 0.00002 0.00037 0.00003 -0.00029 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 155 2S 0.00003 0.00002 -0.00008 0.00000 0.00022 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00002 0.00001 0.00014 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2S 0.00000 0.00000 0.00004 0.00000 -0.00022 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00001 162 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 165 3S 0.00000 0.00000 0.00000 0.00000 0.00005 166 3PX 0.00000 0.00001 0.00003 0.00000 -0.00006 167 3PY 0.00000 0.00001 0.00003 0.00000 0.00010 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00009 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00012 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00002 -0.00006 -0.00015 0.00000 -0.00009 181 3PX -0.00004 0.00002 -0.00005 -0.00001 0.00114 182 3PY -0.00007 -0.00006 -0.00015 0.00000 0.00108 183 3PZ 0.00000 -0.00001 -0.00004 0.00000 0.00004 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.05819 42 3PY 0.00000 0.14681 43 3PZ 0.00000 0.00000 0.05806 44 4XX 0.00000 0.00000 0.00000 0.00110 45 4YY 0.00000 0.00000 0.00000 0.00008 0.00073 46 4ZZ 0.00000 0.00000 0.00000 -0.00018 0.00004 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.02403 0.00788 0.00986 0.00181 -0.00036 51 2S 0.01857 0.00865 0.00743 0.00240 0.00032 52 7 C 1S -0.00061 0.00019 -0.00040 -0.00012 0.00001 53 2S 0.01568 -0.00087 0.00362 0.00170 -0.00036 54 2PX 0.00074 0.00536 0.01498 -0.00077 -0.00062 55 2PY 0.00447 0.02581 -0.00025 0.00041 0.00004 56 2PZ 0.00875 -0.00098 0.00130 0.00200 -0.00019 57 3S 0.01608 -0.00246 0.00205 0.00204 -0.00084 58 3PX 0.00065 0.00505 0.01102 -0.00084 -0.00018 59 3PY 0.00457 0.04680 -0.00111 0.00052 -0.00011 60 3PZ 0.00413 -0.00117 0.00079 0.00077 -0.00027 61 4XX -0.00076 0.00049 0.00106 0.00004 -0.00002 62 4YY -0.00021 -0.00018 -0.00046 0.00001 0.00002 63 4ZZ -0.00028 -0.00002 -0.00041 -0.00017 0.00000 64 4XY 0.00003 0.00103 -0.00002 0.00004 0.00000 65 4XZ 0.00005 0.00002 -0.00001 -0.00008 -0.00004 66 4YZ 0.00004 0.00021 -0.00001 0.00000 0.00000 67 8 H 1S -0.00158 0.00003 -0.00003 -0.00003 0.00000 68 2S -0.00516 0.00029 -0.00224 -0.00058 0.00000 69 9 C 1S 0.00005 0.00006 0.00000 0.00000 0.00000 70 2S -0.00079 -0.00094 -0.00004 0.00001 0.00000 71 2PX -0.00112 -0.00148 -0.00017 0.00004 0.00001 72 2PY 0.00003 0.00033 -0.00004 0.00003 0.00000 73 2PZ -0.00003 0.00002 0.00017 0.00000 0.00000 74 3S 0.00182 -0.00722 -0.00019 0.00023 0.00005 75 3PX -0.00149 -0.00113 -0.00025 0.00024 0.00014 76 3PY -0.00127 -0.00006 -0.00003 0.00023 0.00003 77 3PZ 0.00000 0.00009 0.00106 0.00000 0.00000 78 4XX 0.00005 0.00049 0.00002 0.00000 0.00000 79 4YY 0.00016 -0.00023 -0.00001 0.00000 0.00000 80 4ZZ -0.00010 0.00001 0.00000 0.00000 0.00000 81 4XY 0.00008 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 84 10 H 1S 0.00006 0.00007 0.00004 0.00000 0.00000 85 2S 0.00019 0.00129 0.00040 -0.00002 0.00000 86 11 H 1S 0.00002 -0.00083 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00342 -0.00002 0.00001 0.00000 88 12 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 89 2S -0.00013 -0.00025 -0.00015 0.00000 0.00000 90 2PX -0.00015 -0.00037 -0.00079 0.00000 0.00000 91 2PY -0.00049 -0.00013 -0.00021 0.00000 0.00000 92 2PZ -0.00050 0.00023 0.00009 0.00000 0.00000 93 3S -0.00150 -0.00083 -0.00209 -0.00003 0.00002 94 3PX -0.00045 -0.00033 -0.00223 -0.00001 0.00002 95 3PY -0.00135 0.00002 -0.00093 0.00002 0.00000 96 3PZ -0.00233 0.00171 -0.00003 -0.00006 0.00000 97 4XX 0.00006 -0.00001 0.00002 0.00000 0.00000 98 4YY -0.00002 0.00002 -0.00005 0.00000 0.00000 99 4ZZ -0.00001 -0.00003 0.00003 0.00000 0.00000 100 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 101 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 102 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 104 2S 0.00023 0.00000 0.00031 0.00000 0.00000 105 14 H 1S 0.00004 0.00007 -0.00002 0.00000 0.00000 106 2S -0.00003 0.00138 -0.00036 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 110 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 112 3S -0.00009 -0.00040 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 114 3PY 0.00031 0.00174 0.00003 0.00000 0.00000 115 3PZ 0.00005 0.00024 -0.00004 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00002 0.00000 0.00000 0.00000 123 2S -0.00062 -0.00059 0.00000 0.00000 0.00000 124 2PX -0.00069 -0.00063 0.00000 0.00001 0.00000 125 2PY -0.00031 -0.00051 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00009 0.00000 0.00000 127 3S -0.00168 -0.00225 0.00000 0.00006 0.00000 128 3PX -0.00122 -0.00274 0.00000 0.00012 -0.00003 129 3PY -0.00234 -0.00125 0.00000 0.00014 0.00000 130 3PZ -0.00001 0.00000 -0.00020 0.00000 0.00000 131 4XX 0.00014 0.00008 0.00000 0.00000 0.00000 132 4YY -0.00005 0.00004 0.00000 0.00000 0.00000 133 4ZZ -0.00002 -0.00003 0.00000 0.00000 0.00000 134 4XY 0.00008 0.00008 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 138 2S -0.00023 -0.00029 -0.00003 0.00000 0.00000 139 2PX -0.00083 -0.00123 -0.00039 0.00000 0.00000 140 2PY -0.00085 -0.00048 -0.00026 0.00000 0.00000 141 2PZ 0.00001 0.00014 0.00002 0.00000 0.00000 142 3S -0.00183 -0.00156 -0.00041 0.00000 0.00000 143 3PX -0.00299 -0.00467 -0.00119 0.00001 0.00001 144 3PY -0.00411 -0.00149 -0.00149 0.00001 0.00000 145 3PZ 0.00119 0.00180 0.00008 -0.00001 0.00000 146 4XX 0.00005 0.00006 0.00001 0.00000 0.00000 147 4YY -0.00002 -0.00001 -0.00001 0.00000 0.00000 148 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 150 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00011 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 -0.00006 0.00002 0.00000 0.00000 155 2S -0.00001 -0.00057 0.00020 -0.00001 0.00000 156 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 157 2S 0.00042 0.00029 0.00024 0.00000 0.00000 158 21 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 159 2S -0.00002 0.00020 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00000 0.00000 162 2PX 0.00001 0.00007 0.00000 0.00000 0.00000 163 2PY 0.00004 0.00006 0.00001 0.00000 0.00000 164 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 165 3S 0.00006 -0.00003 0.00000 0.00000 0.00000 166 3PX 0.00010 0.00090 0.00005 0.00000 0.00000 167 3PY 0.00039 0.00072 0.00007 0.00000 0.00000 168 3PZ 0.00002 -0.00021 -0.00002 0.00000 0.00000 169 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YY -0.00001 -0.00002 -0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00004 -0.00009 0.00000 0.00000 0.00000 177 2PX 0.00015 0.00008 -0.00003 0.00000 0.00000 178 2PY 0.00012 -0.00009 -0.00001 0.00000 0.00000 179 2PZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 180 3S -0.00037 -0.00141 -0.00002 0.00000 0.00000 181 3PX 0.00065 0.00081 -0.00014 -0.00001 0.00001 182 3PY 0.00099 0.00001 -0.00010 -0.00002 0.00001 183 3PZ -0.00013 -0.00038 -0.00009 0.00000 0.00000 184 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 185 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 186 4ZZ -0.00001 -0.00003 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00115 47 4XY 0.00000 0.00070 48 4XZ 0.00000 0.00000 0.00134 49 4YZ 0.00000 0.00000 0.00000 0.00077 50 6 H 1S -0.00081 0.00150 0.00268 0.00071 0.21724 51 2S -0.00130 0.00026 0.00061 0.00016 0.11525 52 7 C 1S 0.00001 -0.00002 -0.00014 -0.00001 0.00000 53 2S -0.00045 0.00017 0.00145 0.00010 -0.00021 54 2PX -0.00070 0.00021 0.00176 0.00029 -0.00066 55 2PY -0.00002 0.00110 0.00028 0.00035 -0.00005 56 2PZ -0.00027 0.00021 -0.00003 0.00000 0.00000 57 3S -0.00065 0.00000 0.00074 0.00005 -0.00370 58 3PX -0.00048 0.00003 0.00010 0.00009 -0.00328 59 3PY -0.00014 0.00069 0.00003 0.00034 0.00035 60 3PZ -0.00054 0.00000 0.00005 0.00000 -0.00008 61 4XX -0.00012 0.00005 -0.00009 -0.00002 0.00009 62 4YY -0.00001 0.00000 -0.00005 0.00000 0.00001 63 4ZZ 0.00004 -0.00004 0.00001 0.00000 -0.00001 64 4XY -0.00002 -0.00003 -0.00003 -0.00001 0.00003 65 4XZ 0.00000 -0.00001 0.00002 0.00000 -0.00001 66 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 67 8 H 1S 0.00009 0.00000 0.00006 0.00000 -0.00002 68 2S 0.00098 -0.00001 0.00016 0.00001 -0.00108 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00012 0.00007 -0.00001 0.00000 0.00008 75 3PX -0.00013 0.00016 -0.00001 0.00000 0.00012 76 3PY -0.00008 0.00004 -0.00001 0.00000 0.00010 77 3PZ 0.00000 0.00000 -0.00006 0.00002 0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 0.00000 -0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00003 0.00001 -0.00001 -0.00002 0.00000 94 3PX -0.00001 0.00001 -0.00002 0.00000 0.00000 95 3PY -0.00001 0.00000 -0.00002 0.00000 0.00000 96 3PZ 0.00004 -0.00001 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00002 0.00000 0.00000 -0.00001 128 3PX -0.00004 0.00010 0.00000 0.00000 -0.00004 129 3PY -0.00003 0.00005 0.00000 0.00000 0.00003 130 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00000 0.00001 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00001 0.00000 0.00001 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 182 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.16428 52 7 C 1S 0.00026 2.05494 53 2S -0.00353 -0.01338 0.32600 54 2PX -0.01002 0.00000 0.00000 0.39185 55 2PY -0.00095 0.00000 0.00000 0.00000 0.34895 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S -0.01436 -0.03626 0.23449 0.00000 0.00000 58 3PX -0.01419 0.00000 0.00000 0.09432 0.00000 59 3PY 0.00090 0.00000 0.00000 0.00000 0.11484 60 3PZ -0.00023 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00050 -0.00109 -0.00530 0.00000 0.00000 62 4YY 0.00032 -0.00092 -0.00901 0.00000 0.00000 63 4ZZ -0.00036 -0.00146 0.00117 0.00000 0.00000 64 4XY 0.00013 0.00000 0.00000 0.00000 0.00000 65 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00105 -0.00197 0.03104 0.00025 0.00168 68 2S -0.00576 -0.00122 0.01265 -0.00001 0.00088 69 9 C 1S 0.00000 0.00000 -0.00020 -0.00060 -0.00048 70 2S 0.00008 -0.00020 0.00515 0.01170 0.00949 71 2PX 0.00027 -0.00062 0.01221 0.00976 0.01972 72 2PY 0.00013 -0.00064 0.01324 0.02214 0.00745 73 2PZ 0.00001 -0.00019 0.00380 0.00603 0.00741 74 3S 0.00142 0.00028 0.00640 0.01788 0.00841 75 3PX 0.00196 -0.00061 0.01010 -0.00081 0.01285 76 3PY 0.00127 -0.00067 0.01063 0.01371 -0.00107 77 3PZ 0.00016 -0.00022 0.00175 0.00356 0.00521 78 4XX -0.00002 -0.00001 0.00030 -0.00066 0.00102 79 4YY 0.00000 -0.00001 0.00020 0.00081 -0.00058 80 4ZZ 0.00000 0.00000 -0.00018 -0.00016 -0.00015 81 4XY 0.00000 -0.00007 0.00120 0.00044 0.00038 82 4XZ 0.00000 -0.00003 0.00043 0.00025 0.00066 83 4YZ 0.00000 -0.00003 0.00045 0.00068 0.00019 84 10 H 1S 0.00000 0.00000 -0.00014 -0.00050 -0.00004 85 2S -0.00018 0.00018 -0.00271 -0.00843 0.00023 86 11 H 1S 0.00000 0.00000 -0.00018 -0.00009 -0.00038 87 2S -0.00006 0.00017 -0.00314 -0.00069 -0.00668 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 90 2PX 0.00000 0.00000 -0.00002 -0.00001 -0.00002 91 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 92 2PZ 0.00000 0.00000 -0.00011 -0.00006 -0.00011 93 3S 0.00001 -0.00001 -0.00053 -0.00080 0.00050 94 3PX -0.00009 0.00000 -0.00033 0.00003 0.00000 95 3PY -0.00003 0.00000 -0.00025 -0.00033 0.00003 96 3PZ -0.00001 0.00009 -0.00230 -0.00096 -0.00058 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 102 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00000 0.00008 0.00016 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00006 0.00001 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00000 0.00002 113 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00008 0.00000 0.00001 0.00000 0.00001 115 3PZ 0.00005 0.00000 0.00000 0.00000 0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 -0.00009 0.00006 0.00020 124 2PX 0.00005 0.00000 0.00007 0.00032 0.00122 125 2PY 0.00003 0.00000 0.00003 0.00077 0.00187 126 2PZ 0.00000 0.00000 -0.00002 0.00006 0.00023 127 3S -0.00029 0.00014 -0.00004 -0.00004 0.00261 128 3PX -0.00034 0.00002 0.00072 0.00028 0.00580 129 3PY 0.00045 0.00009 -0.00126 0.00484 0.00616 130 3PZ 0.00014 0.00000 -0.00033 0.00095 0.00210 131 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00002 132 4YY 0.00000 0.00000 0.00003 0.00007 0.00008 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00003 0.00003 0.00011 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00002 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 3S 0.00012 0.00000 -0.00024 0.00006 -0.00001 143 3PX 0.00006 0.00000 -0.00029 0.00002 -0.00014 144 3PY -0.00010 0.00001 -0.00037 -0.00034 -0.00015 145 3PZ 0.00017 -0.00001 -0.00005 0.00026 0.00030 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00004 155 2S -0.00010 0.00003 -0.00061 -0.00194 -0.00176 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00001 0.00005 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00008 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00019 0.00000 -0.00007 0.00000 -0.00041 181 3PX 0.00013 0.00000 -0.00002 0.00006 -0.00019 182 3PY 0.00014 0.00000 -0.00022 -0.00006 -0.00135 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.41139 57 3S 0.00000 0.29354 58 3PX 0.00000 0.00000 0.08688 59 3PY 0.00000 0.00000 0.00000 0.13458 60 3PZ 0.07561 0.00000 0.00000 0.00000 0.05435 61 4XX 0.00000 -0.00501 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00634 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00257 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.09662 0.04211 0.00025 0.00016 0.04339 68 2S 0.06397 0.02299 -0.00009 -0.00061 0.04211 69 9 C 1S -0.00024 0.00005 -0.00038 -0.00012 -0.00021 70 2S 0.00422 0.00399 0.00604 0.00415 0.00297 71 2PX 0.00705 0.01394 -0.00057 0.00690 0.00184 72 2PY 0.00781 0.01012 0.01048 -0.00083 0.00089 73 2PZ -0.00061 0.00280 0.00316 0.00414 -0.00148 74 3S 0.01039 -0.00481 0.01216 -0.00513 0.00621 75 3PX 0.00454 0.00943 -0.00343 0.00661 0.00083 76 3PY 0.00493 0.00531 0.00828 -0.00501 0.00062 77 3PZ 0.00043 0.00027 0.00153 0.00442 -0.00069 78 4XX 0.00026 -0.00007 -0.00087 0.00173 0.00001 79 4YY 0.00027 0.00088 0.00124 -0.00132 0.00038 80 4ZZ -0.00006 -0.00033 -0.00033 0.00012 -0.00035 81 4XY 0.00065 0.00057 0.00000 0.00000 0.00006 82 4XZ 0.00003 0.00022 0.00000 0.00015 0.00011 83 4YZ 0.00003 0.00016 0.00018 0.00000 0.00014 84 10 H 1S 0.00000 -0.00280 -0.00303 0.00059 0.00001 85 2S -0.00011 -0.01128 -0.01434 0.00426 -0.00019 86 11 H 1S -0.00001 -0.00075 -0.00047 -0.00497 0.00025 87 2S -0.00010 -0.00116 0.00030 -0.01771 0.00063 88 12 C 1S 0.00000 0.00000 0.00003 0.00000 0.00004 89 2S -0.00008 -0.00029 -0.00047 -0.00019 -0.00092 90 2PX -0.00003 -0.00023 0.00002 -0.00017 0.00066 91 2PY -0.00002 0.00030 -0.00065 0.00004 0.00112 92 2PZ -0.00027 -0.00115 -0.00094 -0.00077 -0.00110 93 3S -0.00351 -0.00131 -0.00390 0.00307 -0.00620 94 3PX -0.00042 -0.00082 0.00059 -0.00001 0.00054 95 3PY -0.00004 0.00110 -0.00137 0.00056 0.00211 96 3PZ -0.00465 -0.00452 -0.00237 -0.00001 -0.00397 97 4XX 0.00000 0.00001 0.00003 -0.00008 -0.00003 98 4YY 0.00000 -0.00002 -0.00002 0.00010 0.00000 99 4ZZ 0.00001 0.00002 0.00003 -0.00010 0.00004 100 4XY 0.00000 -0.00001 0.00000 0.00000 0.00002 101 4XZ 0.00001 0.00004 0.00000 0.00005 0.00002 102 4YZ 0.00002 0.00001 0.00006 0.00000 0.00000 103 13 H 1S 0.00000 0.00005 0.00007 0.00000 -0.00004 104 2S 0.00015 0.00050 0.00109 -0.00026 -0.00014 105 14 H 1S 0.00000 -0.00003 0.00004 0.00020 -0.00011 106 2S 0.00010 -0.00016 0.00028 0.00182 -0.00020 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00003 0.00000 112 3S 0.00000 0.00004 0.00001 0.00019 0.00001 113 3PX 0.00000 0.00000 0.00006 -0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00011 -0.00007 115 3PZ 0.00000 0.00003 0.00001 0.00052 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00005 -0.00008 0.00000 -0.00001 123 2S 0.00001 -0.00009 0.00091 0.00035 0.00032 124 2PX 0.00012 0.00158 0.00060 0.00586 0.00076 125 2PY 0.00027 -0.00022 0.00443 0.00670 0.00053 126 2PZ -0.00001 -0.00008 0.00082 0.00092 0.00001 127 3S 0.00094 0.00281 0.00257 0.00466 0.00185 128 3PX 0.00057 0.00367 -0.00078 0.01035 0.00121 129 3PY 0.00128 -0.00116 0.00994 0.00921 0.00120 130 3PZ 0.00017 -0.00008 0.00215 0.00428 -0.00005 131 4XX 0.00000 -0.00023 -0.00011 -0.00020 -0.00011 132 4YY 0.00002 0.00050 0.00046 0.00053 0.00019 133 4ZZ 0.00000 -0.00008 -0.00009 -0.00013 -0.00002 134 4XY 0.00001 0.00008 0.00003 0.00028 0.00004 135 4XZ 0.00000 0.00002 0.00000 0.00007 0.00000 136 4YZ 0.00000 -0.00001 0.00003 0.00005 0.00004 137 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00000 -0.00003 -0.00009 -0.00021 -0.00001 139 2PX 0.00000 -0.00007 0.00000 -0.00043 0.00017 140 2PY 0.00000 0.00006 0.00001 -0.00027 0.00037 141 2PZ -0.00001 -0.00004 -0.00034 -0.00041 0.00007 142 3S -0.00053 -0.00063 0.00002 -0.00028 -0.00030 143 3PX -0.00013 -0.00048 -0.00008 -0.00121 0.00043 144 3PY -0.00023 0.00011 -0.00058 -0.00120 0.00116 145 3PZ -0.00029 -0.00066 0.00013 0.00185 -0.00036 146 4XX 0.00000 0.00000 0.00000 0.00001 -0.00002 147 4YY 0.00000 0.00001 0.00000 -0.00002 0.00003 148 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00001 149 4XY 0.00000 0.00000 0.00000 -0.00002 0.00001 150 4XZ 0.00000 0.00001 0.00001 0.00006 0.00001 151 4YZ 0.00000 0.00000 0.00004 0.00006 0.00002 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 154 19 H 1S 0.00000 -0.00085 -0.00053 -0.00135 -0.00001 155 2S -0.00001 -0.00506 -0.00547 -0.00782 -0.00004 156 20 H 1S 0.00000 0.00001 0.00002 0.00004 -0.00001 157 2S 0.00004 0.00013 0.00058 0.00076 -0.00011 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00009 -0.00002 0.00008 0.00007 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 164 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 3S 0.00000 -0.00003 0.00000 0.00012 -0.00004 166 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 167 3PY 0.00000 -0.00007 0.00000 0.00007 -0.00023 168 3PZ 0.00000 -0.00004 0.00002 0.00013 0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S 0.00000 0.00003 -0.00005 -0.00020 0.00002 177 2PX 0.00000 -0.00010 0.00014 -0.00016 -0.00002 178 2PY 0.00000 -0.00041 -0.00013 -0.00134 -0.00007 179 2PZ 0.00000 -0.00001 0.00000 0.00003 -0.00003 180 3S 0.00000 -0.00081 -0.00035 -0.00262 0.00001 181 3PX 0.00000 -0.00072 0.00126 -0.00104 -0.00009 182 3PY -0.00002 -0.00356 -0.00072 -0.00698 -0.00044 183 3PZ -0.00001 -0.00006 -0.00002 0.00021 -0.00023 184 4XX 0.00000 0.00002 0.00000 -0.00002 0.00000 185 4YY 0.00000 0.00001 0.00002 0.00023 0.00000 186 4ZZ 0.00000 0.00002 0.00000 -0.00004 0.00000 187 4XY 0.00000 0.00000 -0.00001 0.00002 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 61 62 63 64 65 61 4XX 0.00134 62 4YY 0.00007 0.00127 63 4ZZ -0.00028 -0.00013 0.00185 64 4XY 0.00000 0.00000 0.00000 0.00090 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00071 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00121 -0.00100 0.00749 0.00001 0.00002 68 2S -0.00286 -0.00193 0.00678 0.00000 0.00001 69 9 C 1S -0.00001 -0.00002 0.00001 -0.00007 -0.00003 70 2S 0.00022 0.00042 -0.00028 0.00108 0.00043 71 2PX -0.00077 0.00093 -0.00028 0.00036 0.00028 72 2PY 0.00060 -0.00061 -0.00027 0.00032 0.00066 73 2PZ 0.00030 0.00035 -0.00006 0.00059 0.00003 74 3S 0.00064 0.00131 -0.00156 0.00073 0.00027 75 3PX -0.00074 0.00097 -0.00059 0.00000 0.00000 76 3PY 0.00079 -0.00060 -0.00062 0.00000 0.00019 77 3PZ 0.00021 0.00037 -0.00036 0.00017 0.00005 78 4XX 0.00005 -0.00010 -0.00004 -0.00001 -0.00002 79 4YY -0.00009 0.00005 -0.00002 0.00003 -0.00001 80 4ZZ -0.00003 -0.00003 0.00002 -0.00004 0.00000 81 4XY -0.00002 -0.00003 -0.00002 0.00002 0.00001 82 4XZ -0.00003 0.00001 0.00000 0.00000 0.00000 83 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 84 10 H 1S 0.00011 -0.00001 0.00000 0.00002 0.00000 85 2S 0.00103 -0.00034 -0.00014 -0.00005 -0.00003 86 11 H 1S -0.00001 0.00013 0.00000 0.00003 0.00000 87 2S -0.00025 0.00093 -0.00012 0.00001 -0.00001 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00001 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00001 -0.00001 0.00005 -0.00001 0.00002 93 3S -0.00006 -0.00008 0.00027 0.00000 0.00003 94 3PX 0.00001 -0.00002 0.00002 0.00000 0.00000 95 3PY -0.00001 0.00000 -0.00001 0.00000 0.00001 96 3PZ -0.00012 -0.00013 0.00057 -0.00006 0.00008 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00002 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 -0.00002 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00003 0.00000 124 2PX 0.00000 0.00005 0.00000 0.00002 0.00001 125 2PY 0.00001 0.00007 -0.00001 0.00011 0.00001 126 2PZ 0.00000 0.00002 0.00000 0.00002 0.00000 127 3S 0.00001 0.00019 -0.00014 0.00013 0.00000 128 3PX -0.00002 0.00022 -0.00005 0.00003 0.00000 129 3PY 0.00010 0.00050 -0.00024 0.00025 0.00006 130 3PZ -0.00004 0.00013 0.00000 0.00005 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00002 0.00001 0.00001 143 3PX 0.00001 0.00003 -0.00001 0.00001 0.00000 144 3PY 0.00004 0.00001 -0.00002 0.00005 0.00001 145 3PZ -0.00003 0.00000 0.00003 -0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S 0.00011 -0.00003 -0.00001 0.00006 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00005 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00038 67 8 H 1S 0.00018 0.21689 68 2S 0.00003 0.11507 0.16312 69 9 C 1S -0.00002 0.00000 0.00017 2.05093 70 2S 0.00037 -0.00012 -0.00246 -0.01173 0.30675 71 2PX 0.00058 -0.00011 -0.00188 0.00000 0.00000 72 2PY 0.00020 -0.00015 -0.00265 0.00000 0.00000 73 2PZ 0.00004 -0.00028 -0.00439 0.00000 0.00000 74 3S 0.00018 -0.00433 -0.01673 -0.03468 0.23023 75 3PX 0.00014 -0.00145 -0.00463 0.00000 0.00000 76 3PY 0.00000 -0.00193 -0.00635 0.00000 0.00000 77 3PZ 0.00009 -0.00115 -0.00515 0.00000 0.00000 78 4XX -0.00002 -0.00001 -0.00018 -0.00136 -0.00110 79 4YY -0.00001 0.00000 -0.00017 -0.00136 -0.00117 80 4ZZ 0.00000 0.00004 0.00064 -0.00123 -0.00373 81 4XY 0.00002 0.00000 -0.00006 0.00000 0.00000 82 4XZ 0.00000 0.00002 0.00005 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00005 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 -0.00029 -0.00165 0.02726 85 2S -0.00001 -0.00039 -0.00053 -0.00051 0.00973 86 11 H 1S 0.00000 0.00000 -0.00010 -0.00167 0.02754 87 2S -0.00002 -0.00016 -0.00027 -0.00062 0.01033 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 89 2S 0.00000 0.00000 0.00006 -0.00013 0.00357 90 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 92 2PZ 0.00003 0.00000 0.00028 -0.00105 0.02296 93 3S 0.00004 0.00008 0.00133 0.00033 0.00284 94 3PX 0.00001 0.00000 0.00013 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 96 3PZ 0.00010 0.00023 0.00299 -0.00140 0.02012 97 4XX 0.00000 0.00000 0.00000 0.00000 -0.00022 98 4YY 0.00000 0.00000 0.00000 0.00000 -0.00023 99 4ZZ 0.00000 0.00000 0.00000 -0.00011 0.00253 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 104 2S 0.00000 0.00000 -0.00016 0.00010 -0.00182 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 106 2S -0.00001 0.00000 -0.00010 0.00014 -0.00231 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00014 0.00000 0.00000 124 2PX 0.00001 0.00000 -0.00021 0.00000 0.00000 125 2PY 0.00002 -0.00001 -0.00057 0.00000 -0.00003 126 2PZ 0.00000 -0.00001 -0.00047 0.00000 0.00000 127 3S 0.00002 -0.00045 -0.00291 0.00001 -0.00039 128 3PX 0.00004 -0.00012 -0.00089 0.00000 -0.00004 129 3PY 0.00004 -0.00066 -0.00300 0.00004 -0.00054 130 3PZ 0.00000 0.00017 0.00034 0.00000 -0.00001 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00003 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 142 3S 0.00000 0.00001 0.00040 0.00000 -0.00006 143 3PX 0.00001 0.00000 0.00002 0.00000 -0.00001 144 3PY 0.00001 0.00000 0.00007 0.00001 -0.00045 145 3PZ 0.00000 0.00003 0.00037 0.00000 0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 155 2S 0.00000 -0.00007 0.00021 0.00000 -0.00012 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00004 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00004 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00036 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 182 3PY 0.00000 -0.00001 0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00025 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.40015 72 2PY 0.00000 0.39946 73 2PZ 0.00000 0.00000 0.38112 74 3S 0.00000 0.00000 0.00000 0.31660 75 3PX 0.10200 0.00000 0.00000 0.00000 0.08364 76 3PY 0.00000 0.10533 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.09958 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00091 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00038 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00323 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.08206 0.00378 0.01178 0.02945 0.05194 85 2S 0.05512 0.00277 0.00736 -0.00242 0.05288 86 11 H 1S 0.00595 0.08143 0.00962 0.03249 0.00302 87 2S 0.00400 0.05295 0.00575 0.00684 0.00313 88 12 C 1S 0.00000 0.00000 -0.00105 0.00033 0.00000 89 2S 0.00000 0.00000 0.02296 0.00284 0.00000 90 2PX 0.00027 0.00000 0.00000 0.00000 -0.00119 91 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.07743 0.02725 0.00000 93 3S 0.00000 0.00000 0.02725 -0.01130 0.00000 94 3PX -0.00119 0.00000 0.00000 0.00000 -0.00302 95 3PY 0.00000 -0.00174 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.03429 0.01588 0.00000 97 4XX 0.00000 0.00000 -0.00062 -0.00065 0.00000 98 4YY 0.00000 0.00000 -0.00059 -0.00138 0.00000 99 4ZZ 0.00000 0.00000 0.00253 0.00379 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00109 0.00000 0.00000 0.00000 0.00071 102 4YZ 0.00000 0.00109 0.00000 0.00000 0.00000 103 13 H 1S -0.00012 -0.00001 -0.00033 -0.00129 -0.00133 104 2S -0.00166 -0.00019 -0.00489 -0.00249 -0.00417 105 14 H 1S -0.00001 -0.00014 -0.00033 -0.00222 -0.00002 106 2S -0.00023 -0.00158 -0.00474 -0.00949 -0.00039 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00002 0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 123 2S 0.00000 -0.00002 0.00000 -0.00057 -0.00002 124 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00015 125 2PY 0.00000 -0.00009 0.00000 -0.00076 -0.00003 126 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 3S -0.00005 -0.00103 0.00001 -0.00286 -0.00013 128 3PX -0.00009 -0.00012 0.00000 -0.00021 -0.00061 129 3PY -0.00001 -0.00093 -0.00001 -0.00326 -0.00007 130 3PZ 0.00000 -0.00007 -0.00005 -0.00007 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00002 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00005 0.00001 139 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00005 140 2PY 0.00000 -0.00001 0.00000 -0.00069 0.00003 141 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 142 3S 0.00001 -0.00015 -0.00004 -0.00107 0.00008 143 3PX -0.00002 -0.00002 -0.00001 -0.00021 -0.00026 144 3PY 0.00003 -0.00059 -0.00004 -0.00499 0.00016 145 3PZ 0.00000 -0.00006 -0.00001 0.00095 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 0.00000 -0.00035 -0.00020 155 2S 0.00017 0.00003 0.00002 -0.00165 -0.00017 156 20 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 157 2S -0.00002 0.00000 -0.00001 0.00065 -0.00021 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00007 0.00001 168 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00003 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00003 0.00005 182 3PY 0.00000 0.00001 0.00000 0.00014 0.00006 183 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08894 77 3PZ 0.00000 0.08740 78 4XX 0.00000 0.00000 0.00156 79 4YY 0.00000 0.00000 -0.00022 0.00161 80 4ZZ 0.00000 0.00000 -0.00010 -0.00013 0.00123 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00216 0.00757 0.00520 -0.00099 -0.00081 85 2S 0.00260 0.00718 0.00568 -0.00306 -0.00121 86 11 H 1S 0.05357 0.00702 -0.00094 0.00518 -0.00087 87 2S 0.05341 0.00608 -0.00261 0.00547 -0.00158 88 12 C 1S 0.00000 -0.00140 0.00000 0.00000 -0.00011 89 2S 0.00000 0.02012 -0.00022 -0.00023 0.00253 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY -0.00174 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.03429 -0.00062 -0.00059 0.00253 93 3S 0.00000 0.01588 -0.00065 -0.00138 0.00379 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY -0.00450 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.01485 -0.00137 -0.00137 0.00190 97 4XX 0.00000 -0.00137 0.00000 0.00000 -0.00002 98 4YY 0.00000 -0.00137 0.00000 0.00000 -0.00001 99 4ZZ 0.00000 0.00190 -0.00002 -0.00001 -0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00077 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00003 -0.00262 0.00000 0.00000 0.00002 104 2S -0.00029 -0.00791 -0.00007 0.00024 -0.00015 105 14 H 1S -0.00148 -0.00193 0.00000 -0.00001 0.00003 106 2S -0.00415 -0.00662 0.00021 -0.00008 -0.00005 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 123 2S -0.00086 0.00001 0.00000 0.00000 0.00000 124 2PX -0.00005 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00006 0.00006 0.00000 0.00002 0.00000 126 2PZ -0.00002 -0.00012 0.00000 0.00000 0.00000 127 3S -0.00331 0.00010 -0.00003 0.00014 -0.00001 128 3PX -0.00021 0.00001 0.00000 0.00003 0.00000 129 3PY 0.00013 0.00014 -0.00011 0.00044 -0.00009 130 3PZ -0.00011 -0.00044 0.00000 0.00001 0.00000 131 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00011 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 140 2PY -0.00016 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 142 3S -0.00024 -0.00032 0.00000 0.00001 0.00000 143 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 144 3PY -0.00061 0.00039 0.00000 0.00003 -0.00001 145 3PZ -0.00019 -0.00007 -0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00019 -0.00006 0.00000 0.00000 0.00000 155 2S 0.00045 0.00004 0.00005 -0.00009 0.00001 156 20 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 157 2S -0.00022 -0.00004 0.00000 0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00002 0.00002 0.00000 0.00000 0.00000 168 3PZ 0.00002 0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00013 0.00001 0.00000 0.00000 0.00000 181 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 183 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00065 82 4XZ 0.00000 0.00095 83 4YZ 0.00000 0.00000 0.00089 84 10 H 1S 0.00045 0.00199 0.00006 0.21677 85 2S 0.00009 0.00044 0.00002 0.11803 0.17241 86 11 H 1S 0.00078 0.00010 0.00172 -0.00052 -0.00875 87 2S 0.00015 0.00003 0.00038 -0.00805 -0.02613 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00010 89 2S 0.00000 0.00000 0.00000 -0.00011 -0.00182 90 2PX 0.00000 0.00109 0.00000 -0.00012 -0.00166 91 2PY 0.00000 0.00000 0.00109 -0.00001 -0.00019 92 2PZ 0.00000 0.00000 0.00000 -0.00033 -0.00489 93 3S 0.00000 0.00000 0.00000 -0.00129 -0.00249 94 3PX 0.00000 0.00071 0.00000 -0.00133 -0.00417 95 3PY 0.00000 0.00000 0.00077 -0.00003 -0.00029 96 3PZ 0.00000 0.00000 0.00000 -0.00262 -0.00791 97 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00024 99 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00015 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00015 0.00000 0.00006 0.00030 102 4YZ 0.00000 0.00000 -0.00014 0.00000 0.00002 103 13 H 1S 0.00000 0.00006 0.00000 -0.00004 -0.00166 104 2S 0.00000 0.00030 0.00002 -0.00166 -0.00812 105 14 H 1S 0.00000 0.00001 0.00006 0.00000 0.00043 106 2S 0.00000 0.00003 0.00029 0.00037 0.00391 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00016 125 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00046 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 -0.00045 -0.00210 128 3PX 0.00000 0.00000 0.00000 0.00009 0.00049 129 3PY 0.00000 0.00000 0.00000 -0.00048 -0.00172 130 3PZ 0.00000 0.00000 -0.00001 -0.00014 -0.00058 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00002 139 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00008 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 142 3S 0.00000 0.00000 0.00000 0.00002 0.00031 143 3PX 0.00000 0.00000 0.00000 0.00000 -0.00014 144 3PY 0.00000 0.00000 0.00001 0.00001 0.00085 145 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00059 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 155 2S 0.00001 0.00000 0.00000 0.00081 0.00646 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00000 0.00000 -0.00002 -0.00048 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00005 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00006 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00014 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21519 87 2S 0.11332 0.15964 88 12 C 1S 0.00000 0.00014 2.05093 89 2S -0.00013 -0.00231 -0.01173 0.30675 90 2PX -0.00001 -0.00023 0.00000 0.00000 0.40015 91 2PY -0.00014 -0.00158 0.00000 0.00000 0.00000 92 2PZ -0.00033 -0.00474 0.00000 0.00000 0.00000 93 3S -0.00222 -0.00949 -0.03468 0.23023 0.00000 94 3PX -0.00002 -0.00039 0.00000 0.00000 0.10200 95 3PY -0.00148 -0.00415 0.00000 0.00000 0.00000 96 3PZ -0.00193 -0.00662 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00021 -0.00136 -0.00110 0.00000 98 4YY -0.00001 -0.00008 -0.00136 -0.00117 0.00000 99 4ZZ 0.00003 -0.00005 -0.00123 -0.00373 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 102 4YZ 0.00006 0.00029 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00037 -0.00165 0.02726 0.08206 104 2S 0.00043 0.00391 -0.00051 0.00973 0.05512 105 14 H 1S -0.00005 -0.00190 -0.00167 0.02754 0.00595 106 2S -0.00190 -0.00682 -0.00062 0.01033 0.00400 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00046 0.00000 -0.00006 0.00001 128 3PX 0.00000 0.00012 0.00000 -0.00001 -0.00002 129 3PY 0.00003 0.00124 0.00001 -0.00045 0.00003 130 3PZ 0.00000 0.00011 0.00000 0.00004 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00001 0.00000 -0.00003 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00004 0.00001 -0.00039 -0.00005 143 3PX 0.00000 0.00002 0.00000 -0.00004 -0.00009 144 3PY 0.00000 0.00029 0.00004 -0.00054 -0.00001 145 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00001 -0.00027 0.00000 0.00002 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 -0.00012 0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.39946 92 2PZ 0.00000 0.38112 93 3S 0.00000 0.00000 0.31660 94 3PX 0.00000 0.00000 0.00000 0.08364 95 3PY 0.10533 0.00000 0.00000 0.00000 0.08894 96 3PZ 0.00000 0.09958 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00091 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00038 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00323 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00378 0.01178 0.02945 0.05194 0.00216 104 2S 0.00277 0.00736 -0.00242 0.05288 0.00260 105 14 H 1S 0.08143 0.00962 0.03249 0.00302 0.05357 106 2S 0.05295 0.00575 0.00684 0.00313 0.05341 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00002 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00005 0.00001 0.00000 124 2PX 0.00000 0.00000 -0.00003 -0.00005 0.00000 125 2PY -0.00001 0.00000 -0.00069 0.00003 -0.00016 126 2PZ 0.00000 0.00000 0.00006 0.00000 -0.00001 127 3S -0.00015 -0.00004 -0.00107 0.00008 -0.00024 128 3PX -0.00002 -0.00001 -0.00021 -0.00026 -0.00001 129 3PY -0.00059 -0.00004 -0.00499 0.00016 -0.00061 130 3PZ -0.00006 -0.00001 0.00095 -0.00002 -0.00019 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00002 0.00000 0.00005 138 2S -0.00002 0.00000 -0.00057 -0.00002 -0.00086 139 2PX 0.00000 0.00000 -0.00003 -0.00015 -0.00005 140 2PY -0.00009 0.00000 -0.00076 -0.00003 -0.00006 141 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00002 142 3S -0.00103 0.00001 -0.00286 -0.00013 -0.00331 143 3PX -0.00012 0.00000 -0.00021 -0.00061 -0.00021 144 3PY -0.00093 -0.00001 -0.00326 -0.00007 0.00013 145 3PZ -0.00007 -0.00005 -0.00007 0.00000 -0.00011 146 4XX 0.00000 0.00000 0.00001 0.00000 -0.00002 147 4YY 0.00001 0.00000 0.00002 0.00001 0.00011 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00002 -0.00001 -0.00002 155 2S 0.00000 -0.00001 0.00065 -0.00021 -0.00022 156 20 H 1S -0.00001 0.00000 -0.00035 -0.00020 -0.00019 157 2S 0.00003 0.00002 -0.00165 -0.00017 0.00045 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00003 0.00000 0.00013 166 3PX 0.00000 0.00000 -0.00003 0.00005 -0.00001 167 3PY 0.00001 0.00000 0.00014 0.00006 0.00000 168 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00007 0.00001 0.00002 183 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.08740 97 4XX 0.00000 0.00156 98 4YY 0.00000 -0.00022 0.00161 99 4ZZ 0.00000 -0.00010 -0.00013 0.00123 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00065 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00757 0.00520 -0.00099 -0.00081 0.00045 104 2S 0.00718 0.00568 -0.00306 -0.00121 0.00009 105 14 H 1S 0.00702 -0.00094 0.00518 -0.00087 0.00078 106 2S 0.00608 -0.00261 0.00547 -0.00158 0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 127 3S -0.00032 0.00000 0.00001 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00039 0.00000 0.00003 -0.00001 0.00000 130 3PZ -0.00007 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00006 0.00000 0.00002 0.00000 0.00000 141 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 142 3S 0.00010 -0.00003 0.00014 -0.00001 0.00000 143 3PX 0.00001 0.00000 0.00003 0.00000 0.00000 144 3PY 0.00014 -0.00011 0.00044 -0.00009 0.00000 145 3PZ -0.00044 0.00000 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00004 0.00000 0.00001 0.00000 0.00000 156 20 H 1S -0.00006 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 0.00005 -0.00009 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00095 102 4YZ 0.00000 0.00089 103 13 H 1S 0.00199 0.00006 0.21677 104 2S 0.00044 0.00002 0.11803 0.17241 105 14 H 1S 0.00010 0.00172 -0.00052 -0.00875 0.21519 106 2S 0.00003 0.00038 -0.00805 -0.02613 0.11332 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00008 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 127 3S 0.00000 0.00000 0.00002 0.00031 0.00000 128 3PX 0.00000 0.00000 0.00000 -0.00014 0.00000 129 3PY 0.00000 0.00001 0.00001 0.00085 0.00000 130 3PZ 0.00000 0.00000 -0.00003 -0.00059 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00009 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00016 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00046 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00045 -0.00210 0.00001 143 3PX 0.00000 0.00000 0.00009 0.00049 0.00000 144 3PY 0.00000 0.00000 -0.00048 -0.00172 0.00003 145 3PZ 0.00000 -0.00001 -0.00014 -0.00058 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00004 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 155 2S 0.00000 0.00000 -0.00002 -0.00048 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00064 0.00000 157 2S 0.00000 0.00000 0.00081 0.00646 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00005 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00014 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15964 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.46076 110 2PY 0.00000 0.00000 0.00000 0.00000 0.38987 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02752 0.21128 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.09176 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.07399 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00144 0.00069 0.00000 0.00000 117 4YY 0.00000 -0.00134 -0.00129 0.00000 0.00000 118 4ZZ 0.00000 -0.00104 -0.00714 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00017 -0.00019 -0.00050 124 2PX 0.00000 0.00000 0.00001 0.00001 -0.00040 125 2PY 0.00001 0.00000 -0.00052 -0.00046 -0.00057 126 2PZ 0.00000 0.00000 -0.00020 -0.00005 -0.00023 127 3S 0.00004 0.00007 -0.00077 -0.00159 -0.00349 128 3PX 0.00002 -0.00002 0.00097 0.00003 -0.00079 129 3PY 0.00029 0.00024 -0.00343 -0.00220 -0.00246 130 3PZ 0.00001 0.00007 -0.00115 0.00017 -0.00025 131 4XX 0.00000 0.00000 0.00001 0.00001 0.00003 132 4YY 0.00000 0.00000 0.00004 0.00005 0.00014 133 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00003 134 4XY 0.00000 0.00000 0.00001 0.00002 0.00008 135 4XZ 0.00000 0.00000 0.00002 0.00001 0.00005 136 4YZ 0.00000 0.00000 0.00002 0.00002 0.00007 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00017 -0.00019 -0.00050 139 2PX 0.00001 0.00000 0.00001 0.00001 -0.00040 140 2PY 0.00011 0.00000 -0.00052 -0.00046 -0.00057 141 2PZ 0.00000 0.00000 -0.00020 -0.00005 -0.00023 142 3S 0.00046 0.00007 -0.00077 -0.00159 -0.00349 143 3PX 0.00012 -0.00002 0.00097 0.00003 -0.00079 144 3PY 0.00124 0.00024 -0.00343 -0.00220 -0.00246 145 3PZ 0.00011 0.00007 -0.00115 0.00017 -0.00025 146 4XX 0.00000 0.00000 0.00001 0.00001 0.00003 147 4YY 0.00000 0.00000 0.00004 0.00005 0.00014 148 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00003 149 4XY 0.00000 0.00000 0.00001 0.00002 0.00008 150 4XZ 0.00000 0.00000 0.00002 0.00001 0.00005 151 4YZ 0.00000 0.00000 0.00002 0.00002 0.00007 152 18 H 1S 0.00000 -0.00180 0.03145 0.03573 0.06342 153 2S 0.00000 -0.00075 0.01102 0.02495 0.03858 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00019 0.00020 0.00031 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00027 0.00000 0.00019 0.00020 0.00031 158 21 H 1S 0.00000 -0.00195 0.03454 0.09808 0.00453 159 2S 0.00000 -0.00120 0.01835 0.05858 0.00138 160 22 O 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00021 161 2S 0.00000 -0.00001 0.00026 0.00060 0.00431 162 2PX 0.00000 -0.00001 0.00044 -0.00034 0.00092 163 2PY 0.00000 -0.00009 0.00486 0.00094 0.00281 164 2PZ 0.00000 -0.00022 0.01278 0.00264 0.01956 165 3S 0.00000 0.00079 -0.01391 0.00095 0.00530 166 3PX 0.00000 -0.00002 -0.00002 -0.00369 0.00031 167 3PY -0.00002 -0.00067 0.00715 0.00034 -0.00184 168 3PZ 0.00000 -0.00307 0.03007 0.00329 0.02630 169 4XX 0.00000 0.00000 -0.00022 0.00005 -0.00025 170 4YY 0.00000 -0.00001 0.00015 0.00004 -0.00040 171 4ZZ 0.00000 -0.00016 0.00282 0.00040 0.00333 172 4XY 0.00000 0.00000 0.00003 0.00046 -0.00002 173 4XZ 0.00000 -0.00001 0.00013 0.00065 0.00010 174 4YZ 0.00000 -0.00013 0.00151 0.00022 0.00008 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00021 176 2S 0.00000 -0.00001 0.00026 0.00060 0.00431 177 2PX 0.00000 -0.00001 0.00044 -0.00034 0.00092 178 2PY 0.00000 -0.00009 0.00486 0.00094 0.00281 179 2PZ 0.00000 -0.00022 0.01278 0.00264 0.01956 180 3S 0.00000 0.00079 -0.01391 0.00095 0.00530 181 3PX 0.00000 -0.00002 -0.00002 -0.00369 0.00031 182 3PY 0.00000 -0.00067 0.00715 0.00034 -0.00184 183 3PZ 0.00000 -0.00307 0.03007 0.00329 0.02630 184 4XX 0.00000 0.00000 -0.00022 0.00005 -0.00025 185 4YY 0.00000 -0.00001 0.00015 0.00004 -0.00040 186 4ZZ 0.00000 -0.00016 0.00282 0.00040 0.00333 187 4XY 0.00000 0.00000 0.00003 0.00046 -0.00002 188 4XZ 0.00000 -0.00001 0.00013 0.00065 0.00010 189 4YZ 0.00000 -0.00013 0.00151 0.00022 0.00008 111 112 113 114 115 111 2PZ 0.29479 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00000 0.06560 114 3PY 0.00000 0.00000 0.00000 0.05548 115 3PZ 0.04064 0.00000 0.00000 0.00000 0.02778 116 4XX 0.00000 0.00298 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00789 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00010 0.00009 0.00029 0.00003 123 2S -0.00005 -0.00108 -0.00101 -0.00351 -0.00050 124 2PX -0.00024 -0.00004 0.00004 -0.00346 -0.00105 125 2PY -0.00033 -0.00375 -0.00139 0.00031 -0.00201 126 2PZ -0.00001 -0.00142 -0.00016 -0.00101 -0.00009 127 3S 0.00049 0.00114 -0.00128 -0.00871 0.00058 128 3PX -0.00083 0.00295 -0.00045 -0.00415 -0.00046 129 3PY -0.00178 -0.00718 -0.00325 0.00157 -0.00176 130 3PZ -0.00087 -0.00271 -0.00026 0.00029 0.00005 131 4XX 0.00001 0.00006 -0.00011 0.00050 -0.00001 132 4YY 0.00003 0.00005 0.00043 0.00006 -0.00002 133 4ZZ 0.00000 -0.00010 -0.00006 -0.00021 0.00003 134 4XY -0.00001 -0.00004 0.00000 0.00005 -0.00009 135 4XZ 0.00000 0.00007 0.00000 0.00004 -0.00004 136 4YZ 0.00000 0.00006 0.00001 0.00013 -0.00008 137 17 C 1S 0.00000 0.00010 0.00009 0.00029 0.00003 138 2S -0.00005 -0.00108 -0.00101 -0.00351 -0.00050 139 2PX -0.00024 -0.00004 0.00004 -0.00346 -0.00105 140 2PY -0.00033 -0.00375 -0.00139 0.00031 -0.00201 141 2PZ -0.00001 -0.00142 -0.00016 -0.00101 -0.00009 142 3S 0.00049 0.00114 -0.00128 -0.00871 0.00058 143 3PX -0.00083 0.00295 -0.00045 -0.00415 -0.00046 144 3PY -0.00178 -0.00718 -0.00325 0.00157 -0.00176 145 3PZ -0.00087 -0.00271 -0.00026 0.00029 0.00005 146 4XX 0.00001 0.00006 -0.00011 0.00050 -0.00001 147 4YY 0.00003 0.00005 0.00043 0.00006 -0.00002 148 4ZZ 0.00000 -0.00010 -0.00006 -0.00021 0.00003 149 4XY -0.00001 -0.00004 0.00000 0.00005 -0.00009 150 4XZ 0.00000 0.00007 0.00000 0.00004 -0.00004 151 4YZ 0.00000 0.00006 0.00001 0.00013 -0.00008 152 18 H 1S 0.00000 0.04237 0.01375 0.02810 0.00000 153 2S 0.00000 0.02202 0.00991 0.01754 0.00000 154 19 H 1S 0.00000 0.00014 -0.00003 0.00027 0.00014 155 2S 0.00014 0.00130 -0.00005 0.00224 0.00069 156 20 H 1S 0.00000 0.00014 -0.00003 0.00027 0.00014 157 2S 0.00014 0.00130 -0.00005 0.00224 0.00069 158 21 H 1S 0.00000 0.03951 0.04426 0.00466 0.00000 159 2S 0.00000 0.02205 0.03578 0.00353 0.00000 160 22 O 1S -0.00042 0.00108 0.00004 0.00011 -0.00016 161 2S 0.00845 -0.01635 -0.00043 -0.00140 0.00079 162 2PX 0.00240 0.00013 0.00483 0.00126 0.00080 163 2PY 0.01807 0.00313 0.00129 -0.00042 0.00863 164 2PZ 0.02363 0.01024 0.00104 0.00692 0.00069 165 3S 0.00750 -0.06101 -0.00150 -0.00428 -0.00381 166 3PX 0.00195 -0.00068 0.01140 0.00205 0.00063 167 3PY 0.01887 0.00328 0.00206 -0.00003 0.01217 168 3PZ 0.01948 0.02318 0.00148 0.01059 -0.00008 169 4XX -0.00030 -0.00014 -0.00005 -0.00020 -0.00002 170 4YY -0.00013 0.00066 -0.00001 -0.00054 0.00009 171 4ZZ 0.00188 0.00293 0.00022 0.00137 0.00025 172 4XY -0.00003 -0.00001 0.00021 0.00001 -0.00003 173 4XZ -0.00003 0.00005 0.00047 0.00004 0.00001 174 4YZ 0.00119 0.00051 0.00007 0.00003 0.00008 175 23 O 1S -0.00042 0.00108 0.00004 0.00011 -0.00016 176 2S 0.00845 -0.01635 -0.00043 -0.00140 0.00079 177 2PX 0.00240 0.00013 0.00483 0.00126 0.00080 178 2PY 0.01807 0.00313 0.00129 -0.00042 0.00863 179 2PZ 0.02363 0.01024 0.00104 0.00692 0.00069 180 3S 0.00750 -0.06101 -0.00150 -0.00428 -0.00381 181 3PX 0.00195 -0.00068 0.01140 0.00205 0.00063 182 3PY 0.01887 0.00328 0.00206 -0.00003 0.01217 183 3PZ 0.01948 0.02318 0.00148 0.01059 -0.00008 184 4XX -0.00030 -0.00014 -0.00005 -0.00020 -0.00002 185 4YY -0.00013 0.00066 -0.00001 -0.00054 0.00009 186 4ZZ 0.00188 0.00293 0.00022 0.00137 0.00025 187 4XY -0.00003 -0.00001 0.00021 0.00001 -0.00003 188 4XZ -0.00003 0.00005 0.00047 0.00004 0.00001 189 4YZ 0.00119 0.00051 0.00007 0.00003 0.00008 116 117 118 119 120 116 4XX 0.00259 117 4YY -0.00021 0.00243 118 4ZZ -0.00054 -0.00038 0.00355 119 4XY 0.00000 0.00000 0.00000 0.00234 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00183 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00003 -0.00002 0.00002 0.00000 124 2PX 0.00001 0.00008 -0.00003 0.00003 0.00000 125 2PY 0.00010 0.00016 -0.00007 0.00013 0.00006 126 2PZ -0.00001 -0.00002 0.00000 0.00001 0.00000 127 3S 0.00033 -0.00025 -0.00017 0.00006 0.00002 128 3PX 0.00004 0.00008 -0.00019 0.00001 0.00000 129 3PY 0.00059 0.00049 -0.00061 0.00008 0.00010 130 3PZ -0.00007 0.00008 0.00004 -0.00003 -0.00002 131 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00002 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00003 -0.00002 0.00002 0.00000 139 2PX 0.00001 0.00008 -0.00003 0.00003 0.00000 140 2PY 0.00010 0.00016 -0.00007 0.00013 0.00006 141 2PZ -0.00001 -0.00002 0.00000 0.00001 0.00000 142 3S 0.00033 -0.00025 -0.00017 0.00006 0.00002 143 3PX 0.00004 0.00008 -0.00019 0.00001 0.00000 144 3PY 0.00059 0.00049 -0.00061 0.00008 0.00010 145 3PZ -0.00007 0.00008 0.00004 -0.00003 -0.00002 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00001 0.00000 0.00002 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S -0.00043 0.00399 -0.00149 0.00467 0.00000 153 2S -0.00222 0.00633 -0.00355 0.00131 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00003 0.00003 0.00000 -0.00002 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00003 0.00000 -0.00002 -0.00001 158 21 H 1S 0.00798 -0.00138 -0.00137 0.00139 0.00000 159 2S 0.00714 -0.00403 -0.00220 0.00042 0.00000 160 22 O 1S 0.00000 0.00001 -0.00008 0.00000 -0.00001 161 2S -0.00023 -0.00014 0.00203 0.00007 0.00020 162 2PX 0.00016 0.00029 0.00022 0.00060 0.00100 163 2PY -0.00012 -0.00045 0.00293 0.00014 0.00065 164 2PZ -0.00029 0.00103 -0.00052 0.00043 0.00050 165 3S -0.00190 -0.00103 0.00608 -0.00005 0.00003 166 3PX -0.00027 0.00082 0.00016 0.00127 0.00210 167 3PY -0.00015 -0.00174 0.00421 -0.00003 0.00046 168 3PZ -0.00117 0.00219 -0.00090 0.00027 0.00018 169 4XX 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 170 4YY 0.00002 0.00001 -0.00014 -0.00001 -0.00002 171 4ZZ -0.00006 0.00016 -0.00006 0.00007 0.00003 172 4XY -0.00001 0.00000 -0.00003 -0.00001 0.00000 173 4XZ 0.00001 0.00000 0.00002 0.00007 0.00011 174 4YZ -0.00002 -0.00006 0.00019 0.00000 0.00005 175 23 O 1S 0.00000 0.00001 -0.00008 0.00000 -0.00001 176 2S -0.00023 -0.00014 0.00203 0.00007 0.00020 177 2PX 0.00016 0.00029 0.00022 0.00060 0.00100 178 2PY -0.00012 -0.00045 0.00293 0.00014 0.00065 179 2PZ -0.00029 0.00103 -0.00052 0.00043 0.00050 180 3S -0.00190 -0.00103 0.00608 -0.00005 0.00003 181 3PX -0.00027 0.00082 0.00016 0.00127 0.00210 182 3PY -0.00015 -0.00174 0.00421 -0.00003 0.00046 183 3PZ -0.00117 0.00219 -0.00090 0.00027 0.00018 184 4XX 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 185 4YY 0.00002 0.00001 -0.00014 -0.00001 -0.00002 186 4ZZ -0.00006 0.00016 -0.00006 0.00007 0.00003 187 4XY -0.00001 0.00000 -0.00003 -0.00001 0.00000 188 4XZ 0.00001 0.00000 0.00002 0.00007 0.00011 189 4YZ -0.00002 -0.00006 0.00019 0.00000 0.00005 121 122 123 124 125 121 4YZ 0.00351 122 16 C 1S 0.00000 2.05261 123 2S 0.00001 -0.01388 0.33256 124 2PX 0.00002 0.00000 0.00000 0.37249 125 2PY 0.00001 0.00000 0.00000 0.00000 0.35372 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 -0.03169 0.22154 0.00000 0.00000 128 3PX -0.00007 0.00000 0.00000 0.08660 0.00000 129 3PY -0.00015 0.00000 0.00000 0.00000 0.10358 130 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00119 -0.00395 0.00000 0.00000 132 4YY 0.00000 -0.00098 -0.00823 0.00000 0.00000 133 4ZZ 0.00000 -0.00136 -0.00089 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00066 0.00000 0.00000 138 2S 0.00001 -0.00066 0.01406 0.00000 0.00000 139 2PX 0.00002 0.00000 0.00000 0.01345 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.01689 141 2PZ 0.00000 -0.00298 0.04390 0.00000 0.00000 142 3S 0.00002 0.00022 0.00850 0.00000 0.00000 143 3PX -0.00007 0.00000 0.00000 0.02000 0.00000 144 3PY -0.00015 0.00000 0.00000 0.00000 0.02495 145 3PZ -0.00008 -0.00027 0.01059 0.00000 0.00000 146 4XX 0.00000 0.00000 -0.00072 0.00000 0.00000 147 4YY 0.00000 0.00000 -0.00058 0.00000 0.00000 148 4ZZ 0.00000 -0.00028 0.00372 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00225 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00004 -0.00012 0.00100 154 19 H 1S 0.00000 -0.00228 0.03690 0.05132 0.00793 155 2S 0.00000 -0.00156 0.01878 0.03191 0.00288 156 20 H 1S 0.00000 0.00000 -0.00021 0.00001 -0.00002 157 2S 0.00000 0.00025 -0.00404 -0.00022 -0.00034 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00001 0.00018 0.00017 0.00049 160 22 O 1S -0.00009 0.00000 0.00000 0.00000 0.00000 161 2S 0.00192 0.00000 -0.00003 -0.00003 -0.00003 162 2PX 0.00062 0.00000 0.00001 0.00003 -0.00008 163 2PY 0.00030 0.00000 -0.00004 -0.00005 0.00007 164 2PZ 0.00429 0.00000 -0.00017 -0.00005 -0.00008 165 3S 0.00162 -0.00001 -0.00011 -0.00084 -0.00115 166 3PX 0.00038 -0.00001 0.00029 -0.00018 -0.00155 167 3PY 0.00001 0.00003 -0.00090 -0.00102 0.00052 168 3PZ 0.00175 0.00012 -0.00335 -0.00042 -0.00153 169 4XX -0.00007 0.00000 0.00000 0.00000 0.00002 170 4YY 0.00000 0.00000 0.00000 0.00002 -0.00001 171 4ZZ 0.00028 0.00000 -0.00003 0.00001 -0.00001 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00000 0.00001 0.00000 0.00001 174 4YZ 0.00001 0.00000 0.00002 0.00000 0.00002 175 23 O 1S -0.00009 0.00000 -0.00007 -0.00030 -0.00042 176 2S 0.00192 -0.00002 0.00123 0.00540 0.00793 177 2PX 0.00062 -0.00013 0.00564 0.00309 0.02017 178 2PY 0.00030 -0.00023 0.01163 0.01937 0.01475 179 2PZ 0.00429 -0.00005 0.00233 0.00370 0.00492 180 3S 0.00162 0.00037 -0.00405 0.00959 0.00778 181 3PX 0.00038 -0.00126 0.01050 -0.00174 0.02146 182 3PY 0.00001 -0.00205 0.02126 0.01956 0.00871 183 3PZ 0.00175 -0.00079 0.00710 0.00651 0.00656 184 4XX -0.00007 -0.00002 0.00024 -0.00045 0.00135 185 4YY 0.00000 -0.00006 0.00082 0.00109 -0.00105 186 4ZZ 0.00028 -0.00001 0.00013 0.00044 0.00047 187 4XY 0.00001 -0.00016 0.00148 0.00008 0.00068 188 4XZ 0.00001 -0.00005 0.00045 0.00010 0.00134 189 4YZ 0.00001 -0.00007 0.00081 0.00104 0.00074 126 127 128 129 130 126 2PZ 0.42804 127 3S 0.00000 0.29976 128 3PX 0.00000 0.00000 0.08172 129 3PY 0.00000 0.00000 0.00000 0.12476 130 3PZ 0.06761 0.00000 0.00000 0.00000 0.05431 131 4XX 0.00000 -0.00315 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00569 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00013 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00298 0.00022 0.00000 0.00000 -0.00027 138 2S 0.04390 0.00850 0.00000 0.00000 0.01059 139 2PX 0.00000 0.00000 0.02000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.02495 0.00000 141 2PZ 0.10306 0.03420 0.00000 0.00000 0.01765 142 3S 0.03420 -0.02068 0.00000 0.00000 -0.00417 143 3PX 0.00000 0.00000 0.02758 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.03517 0.00000 145 3PZ 0.01765 -0.00417 0.00000 0.00000 0.00160 146 4XX -0.00139 -0.00221 0.00000 0.00000 -0.00081 147 4YY -0.00161 -0.00086 0.00000 0.00000 -0.00173 148 4ZZ 0.00305 0.00373 0.00000 0.00000 0.00134 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00098 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00129 0.00000 152 18 H 1S 0.00000 -0.00005 0.00001 0.00032 0.00004 153 2S 0.00005 -0.00222 -0.00068 0.00603 0.00084 154 19 H 1S 0.03847 0.05109 0.02349 0.00330 0.01136 155 2S 0.02289 0.03020 0.02377 -0.00080 0.00771 156 20 H 1S -0.00048 -0.00438 0.00001 -0.00015 -0.00396 157 2S -0.00663 -0.01601 0.00022 -0.00044 -0.00968 158 21 H 1S 0.00000 0.00021 0.00011 0.00022 -0.00007 159 2S 0.00002 0.00178 0.00034 0.00191 -0.00023 160 22 O 1S 0.00000 -0.00013 -0.00001 0.00000 -0.00014 161 2S -0.00007 0.00200 0.00035 0.00009 0.00147 162 2PX -0.00013 0.00027 -0.00029 -0.00124 -0.00151 163 2PY -0.00016 -0.00074 -0.00007 0.00019 -0.00020 164 2PZ -0.00034 -0.00427 0.00087 0.00105 -0.00423 165 3S 0.00120 0.01262 -0.00038 -0.00127 0.00962 166 3PX -0.00159 0.00197 -0.00247 -0.00483 -0.00484 167 3PY -0.00165 -0.00357 -0.00098 -0.00142 0.00009 168 3PZ -0.00361 -0.01641 0.00303 0.00199 -0.01059 169 4XX -0.00002 -0.00011 -0.00006 0.00011 -0.00017 170 4YY -0.00004 0.00004 0.00016 -0.00009 -0.00019 171 4ZZ -0.00006 -0.00062 0.00015 0.00005 -0.00056 172 4XY 0.00001 0.00000 -0.00001 0.00000 -0.00002 173 4XZ 0.00006 -0.00001 0.00000 0.00000 -0.00001 174 4YZ 0.00012 0.00000 0.00000 0.00001 0.00010 175 23 O 1S -0.00007 0.00133 0.00045 0.00029 -0.00027 176 2S 0.00179 -0.02021 -0.00588 -0.00428 0.00287 177 2PX 0.00360 0.00685 -0.00120 0.00777 0.00155 178 2PY 0.00636 0.00349 0.00347 0.00051 0.00069 179 2PZ -0.00073 0.00289 0.00029 -0.00129 0.00461 180 3S -0.00266 -0.06296 -0.01076 -0.01156 0.00244 181 3PX 0.00438 0.01610 -0.00697 0.00886 0.00298 182 3PY 0.00721 0.00095 0.00196 -0.00193 -0.00011 183 3PZ -0.00457 0.00839 0.00115 -0.00310 0.01105 184 4XX 0.00049 0.00101 -0.00055 0.00207 0.00016 185 4YY 0.00079 0.00153 0.00103 -0.00127 0.00052 186 4ZZ 0.00000 0.00058 0.00029 -0.00036 -0.00023 187 4XY 0.00040 0.00042 0.00005 0.00000 0.00004 188 4XZ 0.00014 0.00017 0.00001 0.00020 0.00012 189 4YZ 0.00022 0.00017 0.00006 0.00001 0.00020 131 132 133 134 135 131 4XX 0.00177 132 4YY -0.00017 0.00257 133 4ZZ -0.00012 -0.00022 0.00122 134 4XY 0.00000 0.00000 0.00000 0.00159 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00181 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 138 2S -0.00072 -0.00058 0.00372 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00225 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00139 -0.00161 0.00305 0.00000 0.00000 142 3S -0.00221 -0.00086 0.00373 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00098 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ -0.00081 -0.00173 0.00134 0.00000 0.00000 146 4XX 0.00005 0.00000 -0.00004 0.00000 0.00000 147 4YY 0.00000 0.00004 -0.00004 0.00000 0.00000 148 4ZZ -0.00004 -0.00004 -0.00006 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00018 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 -0.00023 0.00000 0.00001 -0.00001 154 19 H 1S 0.00210 -0.00138 -0.00041 0.00044 0.00359 155 2S 0.00337 -0.00261 -0.00056 0.00008 0.00064 156 20 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 157 2S 0.00033 0.00021 -0.00032 0.00001 0.00022 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00007 0.00004 0.00001 -0.00002 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 164 2PZ 0.00000 0.00000 0.00002 0.00000 0.00001 165 3S -0.00001 -0.00004 0.00013 -0.00004 0.00002 166 3PX -0.00003 0.00005 0.00007 0.00000 -0.00001 167 3PY 0.00010 -0.00006 0.00010 0.00000 0.00008 168 3PZ -0.00004 -0.00001 0.00038 -0.00004 0.00013 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 175 23 O 1S -0.00001 -0.00004 0.00000 -0.00009 -0.00003 176 2S 0.00021 0.00111 -0.00019 0.00166 0.00057 177 2PX -0.00069 0.00394 -0.00025 0.00027 0.00003 178 2PY 0.00162 -0.00088 -0.00052 0.00279 0.00102 179 2PZ 0.00032 0.00079 0.00017 0.00123 0.00016 180 3S 0.00061 0.00123 -0.00005 0.00119 0.00077 181 3PX -0.00229 0.00637 -0.00071 -0.00001 0.00000 182 3PY 0.00391 -0.00176 -0.00162 0.00080 0.00057 183 3PZ 0.00066 0.00111 -0.00053 0.00085 0.00048 184 4XX -0.00003 0.00009 0.00000 -0.00002 -0.00001 185 4YY 0.00005 -0.00004 -0.00001 0.00001 -0.00002 186 4ZZ 0.00003 0.00008 -0.00004 0.00010 0.00001 187 4XY 0.00000 -0.00001 -0.00003 0.00007 0.00000 188 4XZ -0.00003 0.00018 0.00000 0.00002 0.00000 189 4YZ 0.00004 -0.00006 0.00000 0.00011 -0.00003 136 137 138 139 140 136 4YZ 0.00157 137 17 C 1S 0.00000 2.05261 138 2S 0.00000 -0.01388 0.33256 139 2PX 0.00000 0.00000 0.00000 0.37249 140 2PY 0.00216 0.00000 0.00000 0.00000 0.35372 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03169 0.22154 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.08660 0.00000 144 3PY 0.00129 0.00000 0.00000 0.00000 0.10358 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00119 -0.00395 0.00000 0.00000 147 4YY 0.00000 -0.00098 -0.00823 0.00000 0.00000 148 4ZZ 0.00000 -0.00136 -0.00089 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00002 0.00000 -0.00004 -0.00012 0.00100 154 19 H 1S 0.00064 0.00000 -0.00021 0.00001 -0.00002 155 2S 0.00014 0.00025 -0.00404 -0.00022 -0.00034 156 20 H 1S 0.00001 -0.00228 0.03690 0.05132 0.00793 157 2S 0.00001 -0.00156 0.01878 0.03191 0.00288 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 -0.00001 0.00018 0.00017 0.00049 160 22 O 1S 0.00000 0.00000 -0.00007 -0.00030 -0.00042 161 2S 0.00000 -0.00002 0.00123 0.00540 0.00793 162 2PX 0.00001 -0.00013 0.00564 0.00309 0.02017 163 2PY 0.00001 -0.00023 0.01163 0.01937 0.01475 164 2PZ 0.00001 -0.00005 0.00233 0.00370 0.00492 165 3S -0.00002 0.00037 -0.00405 0.00959 0.00778 166 3PX 0.00006 -0.00126 0.01050 -0.00174 0.02146 167 3PY 0.00006 -0.00205 0.02126 0.01956 0.00871 168 3PZ 0.00008 -0.00079 0.00710 0.00651 0.00656 169 4XX 0.00000 -0.00002 0.00024 -0.00045 0.00135 170 4YY 0.00000 -0.00006 0.00082 0.00109 -0.00105 171 4ZZ 0.00001 -0.00001 0.00013 0.00044 0.00047 172 4XY 0.00000 -0.00016 0.00148 0.00008 0.00068 173 4XZ 0.00001 -0.00005 0.00045 0.00010 0.00134 174 4YZ 0.00000 -0.00007 0.00081 0.00104 0.00074 175 23 O 1S -0.00005 0.00000 0.00000 0.00000 0.00000 176 2S 0.00087 0.00000 -0.00003 -0.00003 -0.00003 177 2PX 0.00138 0.00000 0.00001 0.00003 -0.00008 178 2PY 0.00035 0.00000 -0.00004 -0.00005 0.00007 179 2PZ 0.00028 0.00000 -0.00017 -0.00005 -0.00008 180 3S 0.00101 -0.00001 -0.00011 -0.00084 -0.00115 181 3PX 0.00089 -0.00001 0.00029 -0.00018 -0.00155 182 3PY -0.00001 0.00003 -0.00090 -0.00102 0.00052 183 3PZ 0.00077 0.00012 -0.00335 -0.00042 -0.00153 184 4XX 0.00002 0.00000 0.00000 0.00000 0.00002 185 4YY 0.00002 0.00000 0.00000 0.00002 -0.00001 186 4ZZ 0.00002 0.00000 -0.00003 0.00001 -0.00001 187 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ -0.00002 0.00000 0.00001 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00002 141 142 143 144 145 141 2PZ 0.42804 142 3S 0.00000 0.29976 143 3PX 0.00000 0.00000 0.08172 144 3PY 0.00000 0.00000 0.00000 0.12476 145 3PZ 0.06761 0.00000 0.00000 0.00000 0.05431 146 4XX 0.00000 -0.00315 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00569 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00013 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 -0.00005 0.00001 0.00032 0.00004 153 2S 0.00005 -0.00222 -0.00068 0.00603 0.00084 154 19 H 1S -0.00048 -0.00438 0.00001 -0.00015 -0.00396 155 2S -0.00663 -0.01601 0.00022 -0.00044 -0.00968 156 20 H 1S 0.03847 0.05109 0.02349 0.00330 0.01136 157 2S 0.02289 0.03020 0.02377 -0.00080 0.00771 158 21 H 1S 0.00000 0.00021 0.00011 0.00022 -0.00007 159 2S 0.00002 0.00178 0.00034 0.00191 -0.00023 160 22 O 1S -0.00007 0.00133 0.00045 0.00029 -0.00027 161 2S 0.00179 -0.02021 -0.00588 -0.00428 0.00287 162 2PX 0.00360 0.00685 -0.00120 0.00777 0.00155 163 2PY 0.00636 0.00349 0.00347 0.00051 0.00069 164 2PZ -0.00073 0.00289 0.00029 -0.00129 0.00461 165 3S -0.00266 -0.06296 -0.01076 -0.01156 0.00244 166 3PX 0.00438 0.01610 -0.00697 0.00886 0.00298 167 3PY 0.00721 0.00095 0.00196 -0.00193 -0.00011 168 3PZ -0.00457 0.00839 0.00115 -0.00310 0.01105 169 4XX 0.00049 0.00101 -0.00055 0.00207 0.00016 170 4YY 0.00079 0.00153 0.00103 -0.00127 0.00052 171 4ZZ 0.00000 0.00058 0.00029 -0.00036 -0.00023 172 4XY 0.00040 0.00042 0.00005 0.00000 0.00004 173 4XZ 0.00014 0.00017 0.00001 0.00020 0.00012 174 4YZ 0.00022 0.00017 0.00006 0.00001 0.00020 175 23 O 1S 0.00000 -0.00013 -0.00001 0.00000 -0.00014 176 2S -0.00007 0.00200 0.00035 0.00009 0.00147 177 2PX -0.00013 0.00027 -0.00029 -0.00124 -0.00151 178 2PY -0.00016 -0.00074 -0.00007 0.00019 -0.00020 179 2PZ -0.00034 -0.00427 0.00087 0.00105 -0.00423 180 3S 0.00120 0.01262 -0.00038 -0.00127 0.00962 181 3PX -0.00159 0.00197 -0.00247 -0.00483 -0.00484 182 3PY -0.00165 -0.00357 -0.00098 -0.00142 0.00009 183 3PZ -0.00361 -0.01641 0.00303 0.00199 -0.01059 184 4XX -0.00002 -0.00011 -0.00006 0.00011 -0.00017 185 4YY -0.00004 0.00004 0.00016 -0.00009 -0.00019 186 4ZZ -0.00006 -0.00062 0.00015 0.00005 -0.00056 187 4XY 0.00001 0.00000 -0.00001 0.00000 -0.00002 188 4XZ 0.00006 -0.00001 0.00000 0.00000 -0.00001 189 4YZ 0.00012 0.00000 0.00000 0.00001 0.00010 146 147 148 149 150 146 4XX 0.00177 147 4YY -0.00017 0.00257 148 4ZZ -0.00012 -0.00022 0.00122 149 4XY 0.00000 0.00000 0.00000 0.00159 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00181 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 -0.00023 0.00000 0.00001 -0.00001 154 19 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 155 2S 0.00033 0.00021 -0.00032 0.00001 0.00022 156 20 H 1S 0.00210 -0.00138 -0.00041 0.00044 0.00359 157 2S 0.00337 -0.00261 -0.00056 0.00008 0.00064 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00007 0.00004 0.00001 -0.00002 0.00000 160 22 O 1S -0.00001 -0.00004 0.00000 -0.00009 -0.00003 161 2S 0.00021 0.00111 -0.00019 0.00166 0.00057 162 2PX -0.00069 0.00394 -0.00025 0.00027 0.00003 163 2PY 0.00162 -0.00088 -0.00052 0.00279 0.00102 164 2PZ 0.00032 0.00079 0.00017 0.00123 0.00016 165 3S 0.00061 0.00123 -0.00005 0.00119 0.00077 166 3PX -0.00229 0.00637 -0.00071 -0.00001 0.00000 167 3PY 0.00391 -0.00176 -0.00162 0.00080 0.00057 168 3PZ 0.00066 0.00111 -0.00053 0.00085 0.00048 169 4XX -0.00003 0.00009 0.00000 -0.00002 -0.00001 170 4YY 0.00005 -0.00004 -0.00001 0.00001 -0.00002 171 4ZZ 0.00003 0.00008 -0.00004 0.00010 0.00001 172 4XY 0.00000 -0.00001 -0.00003 0.00007 0.00000 173 4XZ -0.00003 0.00018 0.00000 0.00002 0.00000 174 4YZ 0.00004 -0.00006 0.00000 0.00011 -0.00003 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00002 0.00000 0.00001 180 3S -0.00001 -0.00004 0.00013 -0.00004 0.00002 181 3PX -0.00003 0.00005 0.00007 0.00000 -0.00001 182 3PY 0.00010 -0.00006 0.00010 0.00000 0.00008 183 3PZ -0.00004 -0.00001 0.00038 -0.00004 0.00013 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00157 152 18 H 1S 0.00000 0.22402 153 2S 0.00002 0.12519 0.21160 154 19 H 1S 0.00001 0.00000 0.00002 0.21512 155 2S 0.00001 0.00002 0.00069 0.10465 0.14254 156 20 H 1S 0.00064 0.00000 0.00002 0.00000 -0.00011 157 2S 0.00014 0.00002 0.00069 -0.00011 -0.00002 158 21 H 1S 0.00000 -0.00070 -0.01251 0.00000 -0.00001 159 2S -0.00001 -0.01129 -0.04311 -0.00001 -0.00030 160 22 O 1S -0.00005 0.00000 0.00001 0.00000 0.00000 161 2S 0.00087 -0.00004 -0.00042 0.00000 0.00002 162 2PX 0.00138 -0.00004 -0.00126 0.00000 -0.00001 163 2PY 0.00035 -0.00022 -0.00591 0.00000 0.00009 164 2PZ 0.00028 -0.00003 -0.00110 0.00000 0.00014 165 3S 0.00101 -0.00132 0.00072 0.00001 -0.00003 166 3PX 0.00089 -0.00094 -0.00545 0.00001 -0.00016 167 3PY -0.00001 -0.00548 -0.02470 0.00002 0.00085 168 3PZ 0.00077 -0.00051 -0.00359 0.00003 0.00113 169 4XX 0.00002 -0.00001 -0.00031 0.00000 0.00000 170 4YY 0.00002 0.00008 0.00050 0.00000 0.00000 171 4ZZ 0.00002 0.00000 -0.00032 0.00000 0.00002 172 4XY 0.00003 0.00001 0.00003 0.00000 0.00000 173 4XZ -0.00002 0.00000 -0.00002 0.00000 0.00000 174 4YZ 0.00000 0.00002 -0.00016 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00001 0.00000 0.00013 176 2S 0.00000 -0.00004 -0.00042 -0.00005 -0.00188 177 2PX 0.00001 -0.00004 -0.00126 -0.00014 -0.00395 178 2PY 0.00001 -0.00022 -0.00591 -0.00002 -0.00014 179 2PZ 0.00001 -0.00003 -0.00110 -0.00001 -0.00015 180 3S -0.00002 -0.00132 0.00072 -0.00231 -0.01050 181 3PX 0.00006 -0.00094 -0.00545 -0.00334 -0.01532 182 3PY 0.00006 -0.00548 -0.02470 0.00014 0.00253 183 3PZ 0.00008 -0.00051 -0.00359 -0.00014 -0.00045 184 4XX 0.00000 -0.00001 -0.00031 0.00005 0.00026 185 4YY 0.00000 0.00008 0.00050 0.00002 0.00006 186 4ZZ 0.00001 0.00000 -0.00032 0.00000 0.00015 187 4XY 0.00000 0.00001 0.00003 0.00005 0.00006 188 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00004 189 4YZ 0.00000 0.00002 -0.00016 0.00001 0.00002 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.10465 0.14254 158 21 H 1S 0.00000 -0.00001 0.22383 159 2S -0.00001 -0.00030 0.11186 0.15543 160 22 O 1S 0.00000 0.00013 0.00000 0.00008 2.07561 161 2S -0.00005 -0.00188 -0.00006 -0.00110 -0.04155 162 2PX -0.00014 -0.00395 -0.00019 -0.00457 0.00000 163 2PY -0.00002 -0.00014 0.00000 0.00071 0.00000 164 2PZ -0.00001 -0.00015 -0.00004 -0.00113 0.00000 165 3S -0.00231 -0.01050 -0.00220 -0.00661 -0.04121 166 3PX -0.00334 -0.01532 -0.00420 -0.01724 0.00000 167 3PY 0.00014 0.00253 0.00066 0.00501 0.00000 168 3PZ -0.00014 -0.00045 -0.00045 -0.00346 0.00000 169 4XX 0.00005 0.00026 0.00005 0.00068 -0.00043 170 4YY 0.00002 0.00006 0.00001 -0.00005 -0.00054 171 4ZZ 0.00000 0.00015 0.00000 -0.00021 -0.00042 172 4XY 0.00005 0.00006 0.00006 0.00016 0.00000 173 4XZ 0.00001 0.00004 0.00003 -0.00005 0.00000 174 4YZ 0.00001 0.00002 0.00001 0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00008 0.00000 176 2S 0.00000 0.00002 -0.00006 -0.00110 0.00000 177 2PX 0.00000 -0.00001 -0.00019 -0.00457 0.00000 178 2PY 0.00000 0.00009 0.00000 0.00071 0.00000 179 2PZ 0.00000 0.00014 -0.00004 -0.00113 0.00000 180 3S 0.00001 -0.00003 -0.00220 -0.00661 -0.00001 181 3PX 0.00001 -0.00016 -0.00420 -0.01724 0.00000 182 3PY 0.00002 0.00085 0.00066 0.00501 0.00000 183 3PZ 0.00003 0.00113 -0.00045 -0.00346 0.00003 184 4XX 0.00000 0.00000 0.00005 0.00068 0.00000 185 4YY 0.00000 0.00000 0.00001 -0.00005 0.00000 186 4ZZ 0.00000 0.00002 0.00000 -0.00021 0.00000 187 4XY 0.00000 0.00000 0.00006 0.00016 0.00000 188 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.74389 163 2PY 0.00000 0.00000 0.61889 164 2PZ 0.00000 0.00000 0.00000 0.66752 165 3S 0.45392 0.00000 0.00000 0.00000 0.76073 166 3PX 0.00000 0.24768 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.18660 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.21363 0.00000 169 4XX -0.00427 0.00000 0.00000 0.00000 -0.00755 170 4YY -0.00044 0.00000 0.00000 0.00000 -0.00047 171 4ZZ -0.00460 0.00000 0.00000 0.00000 -0.01246 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 0.00000 -0.00001 0.00034 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00001 0.00000 0.00000 -0.00010 -0.00120 180 3S 0.00034 0.00000 0.00000 -0.00120 0.00559 181 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 183 3PZ -0.00069 0.00000 0.00000 -0.00639 -0.00581 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00029 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.33563 167 3PY 0.00000 0.23553 168 3PZ 0.00000 0.00000 0.27451 169 4XX 0.00000 0.00000 0.00000 0.00115 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00074 171 4ZZ 0.00000 0.00000 0.00000 -0.00010 -0.00009 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00003 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00069 0.00000 0.00000 177 2PX -0.00009 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00018 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00639 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00581 0.00001 0.00000 181 3PX -0.00046 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00197 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.02512 -0.00002 -0.00010 184 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00010 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00006 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00004 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00293 172 4XY 0.00000 0.00055 173 4XZ 0.00000 0.00000 0.00156 174 4YZ 0.00000 0.00000 0.00000 0.00154 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 180 3S -0.00029 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 183 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00043 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00054 186 4ZZ 0.00003 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.74389 178 2PY 0.00000 0.00000 0.61889 179 2PZ 0.00000 0.00000 0.00000 0.66752 180 3S 0.45392 0.00000 0.00000 0.00000 0.76073 181 3PX 0.00000 0.24768 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.18660 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.21363 0.00000 184 4XX -0.00427 0.00000 0.00000 0.00000 -0.00755 185 4YY -0.00044 0.00000 0.00000 0.00000 -0.00047 186 4ZZ -0.00460 0.00000 0.00000 0.00000 -0.01246 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.33563 182 3PY 0.00000 0.23553 183 3PZ 0.00000 0.00000 0.27451 184 4XX 0.00000 0.00000 0.00000 0.00115 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00074 186 4ZZ 0.00000 0.00000 0.00000 -0.00010 -0.00009 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00293 187 4XY 0.00000 0.00055 188 4XZ 0.00000 0.00000 0.00156 189 4YZ 0.00000 0.00000 0.00000 0.00154 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.69718 4 2PY 0.60226 5 2PZ 0.72574 6 3S 0.58678 7 3PX 0.24617 8 3PY 0.33971 9 3PZ 0.24543 10 4XX -0.00554 11 4YY -0.01606 12 4ZZ 0.01166 13 4XY 0.00783 14 4XZ 0.00693 15 4YZ 0.00345 16 2 H 1S 0.53316 17 2S 0.34211 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.72129 21 2PY 0.60696 22 2PZ 0.74878 23 3S 0.49775 24 3PX 0.21532 25 3PY 0.40280 26 3PZ 0.20002 27 4XX 0.00313 28 4YY -0.01975 29 4ZZ 0.00166 30 4XY 0.00532 31 4XZ 0.01200 32 4YZ 0.00646 33 4 H 1S 0.53326 34 2S 0.34344 35 5 C 1S 1.99196 36 2S 0.70788 37 2PX 0.72129 38 2PY 0.60696 39 2PZ 0.74878 40 3S 0.49775 41 3PX 0.21532 42 3PY 0.40280 43 3PZ 0.20002 44 4XX 0.00313 45 4YY -0.01975 46 4ZZ 0.00166 47 4XY 0.00532 48 4XZ 0.01200 49 4YZ 0.00646 50 6 H 1S 0.53326 51 2S 0.34344 52 7 C 1S 1.99262 53 2S 0.70375 54 2PX 0.69718 55 2PY 0.60226 56 2PZ 0.72574 57 3S 0.58678 58 3PX 0.24617 59 3PY 0.33971 60 3PZ 0.24543 61 4XX -0.00554 62 4YY -0.01606 63 4ZZ 0.01166 64 4XY 0.00783 65 4XZ 0.00693 66 4YZ 0.00345 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.71024 72 2PY 0.70886 73 2PZ 0.68425 74 3S 0.58576 75 3PX 0.30475 76 3PY 0.31162 77 3PZ 0.27242 78 4XX 0.00462 79 4YY 0.00442 80 4ZZ -0.00230 81 4XY 0.00536 82 4XZ 0.00752 83 4YZ 0.00713 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.71024 91 2PY 0.70886 92 2PZ 0.68425 93 3S 0.58576 94 3PX 0.30475 95 3PY 0.31162 96 3PZ 0.27242 97 4XX 0.00462 98 4YY 0.00442 99 4ZZ -0.00230 100 4XY 0.00536 101 4XZ 0.00752 102 4YZ 0.00713 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.77487 110 2PY 0.67626 111 2PZ 0.53365 112 3S 0.44897 113 3PX 0.28851 114 3PY 0.18874 115 3PZ 0.10123 116 4XX 0.01050 117 4YY 0.00760 118 4ZZ 0.00403 119 4XY 0.01635 120 4XZ 0.01270 121 4YZ 0.02514 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.64390 125 2PY 0.60645 126 2PZ 0.75457 127 3S 0.48908 128 3PX 0.24775 129 3PY 0.27378 130 3PZ 0.17607 131 4XX -0.00146 132 4YY -0.00674 133 4ZZ 0.00492 134 4XY 0.01183 135 4XZ 0.01347 136 4YZ 0.01211 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.64390 140 2PY 0.60645 141 2PZ 0.75457 142 3S 0.48908 143 3PX 0.24775 144 3PY 0.27378 145 3PZ 0.17607 146 4XX -0.00146 147 4YY -0.00674 148 4ZZ 0.00492 149 4XY 0.01183 150 4XZ 0.01347 151 4YZ 0.01211 152 18 H 1S 0.54065 153 2S 0.33336 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.52886 157 2S 0.31108 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 1.04403 163 2PY 0.90458 164 2PZ 0.96627 165 3S 1.01132 166 3PX 0.60067 167 3PY 0.48629 168 3PZ 0.56110 169 4XX -0.00756 170 4YY 0.00299 171 4ZZ -0.00142 172 4XY 0.00463 173 4XZ 0.00583 174 4YZ 0.00877 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 1.04403 178 2PY 0.90458 179 2PZ 0.96627 180 3S 1.01132 181 3PX 0.60067 182 3PY 0.48629 183 3PZ 0.56110 184 4XX -0.00756 185 4YY 0.00299 186 4ZZ -0.00142 187 4XY 0.00463 188 4XZ 0.00583 189 4YZ 0.00877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996747 0.361729 0.567559 -0.049074 -0.040452 0.005863 2 H 0.361729 0.610153 -0.038390 -0.007911 0.007059 -0.000146 3 C 0.567559 -0.038390 4.863714 0.366954 0.513846 -0.050068 4 H -0.049074 -0.007911 0.366954 0.612024 -0.050068 -0.007056 5 C -0.040452 0.007059 0.513846 -0.050068 4.863714 0.366954 6 H 0.005863 -0.000146 -0.050068 -0.007056 0.366954 0.612024 7 C -0.023077 0.000197 -0.040452 0.005863 0.567559 -0.049074 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038390 -0.007911 9 C -0.035090 0.005215 -0.030116 -0.000116 -0.024795 0.005622 10 H 0.001629 -0.000165 0.000899 0.000016 0.003490 -0.000185 11 H 0.002205 -0.000109 0.001827 -0.000002 -0.005806 -0.000064 12 C 0.371242 -0.053191 -0.024795 0.005622 -0.030116 -0.000116 13 H -0.037708 -0.001211 0.003490 -0.000185 0.000899 0.000016 14 H -0.034290 -0.000542 -0.005806 -0.000064 0.001827 -0.000002 15 C 0.001062 -0.000074 0.002094 0.000109 0.002094 0.000109 16 C -0.005097 0.000944 -0.027138 0.000247 -0.014281 0.000046 17 C 0.108679 -0.008926 -0.014281 0.000046 -0.027138 0.000247 18 H -0.000105 0.000000 0.000173 0.000002 0.000173 0.000002 19 H 0.001567 -0.000045 0.001155 0.000012 -0.000241 -0.000105 20 H -0.025388 0.000007 -0.000241 -0.000105 0.001155 0.000012 21 H 0.000222 0.000003 -0.000026 0.000087 -0.000026 0.000087 22 O -0.020447 0.000694 0.001623 0.000455 0.002495 -0.000013 23 O -0.000063 -0.000014 0.002495 -0.000013 0.001623 0.000455 7 8 9 10 11 12 1 C -0.023077 0.000197 -0.035090 0.001629 0.002205 0.371242 2 H 0.000197 -0.000003 0.005215 -0.000165 -0.000109 -0.053191 3 C -0.040452 0.007059 -0.030116 0.000899 0.001827 -0.024795 4 H 0.005863 -0.000146 -0.000116 0.000016 -0.000002 0.005622 5 C 0.567559 -0.038390 -0.024795 0.003490 -0.005806 -0.030116 6 H -0.049074 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 7 C 4.996747 0.361729 0.371242 -0.037708 -0.034290 -0.035090 8 H 0.361729 0.610153 -0.053191 -0.001211 -0.000542 0.005215 9 C 0.371242 -0.053191 5.075071 0.356911 0.368644 0.329148 10 H -0.037708 -0.001211 0.356911 0.625244 -0.043449 -0.028744 11 H -0.034290 -0.000542 0.368644 -0.043449 0.601471 -0.035153 12 C -0.035090 0.005215 0.329148 -0.028744 -0.035153 5.075071 13 H 0.001629 -0.000165 -0.028744 -0.011487 0.004711 0.356911 14 H 0.002205 -0.000109 -0.035153 0.004711 -0.010679 0.368644 15 C 0.001062 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.108679 -0.008926 -0.016332 -0.005288 0.002106 -0.008676 17 C -0.005097 0.000944 -0.008676 0.000464 0.000388 -0.016332 18 H -0.000105 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.025388 0.000007 -0.002066 0.007912 -0.000275 0.000177 20 H 0.001567 -0.000045 0.000177 -0.000511 0.000014 -0.002066 21 H 0.000222 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000063 -0.000014 0.000172 -0.000004 -0.000001 0.000367 23 O -0.020447 0.000694 0.000367 0.000142 -0.000024 0.000172 13 14 15 16 17 18 1 C -0.037708 -0.034290 0.001062 -0.005097 0.108679 -0.000105 2 H -0.001211 -0.000542 -0.000074 0.000944 -0.008926 0.000000 3 C 0.003490 -0.005806 0.002094 -0.027138 -0.014281 0.000173 4 H -0.000185 -0.000064 0.000109 0.000247 0.000046 0.000002 5 C 0.000899 0.001827 0.002094 -0.014281 -0.027138 0.000173 6 H 0.000016 -0.000002 0.000109 0.000046 0.000247 0.000002 7 C 0.001629 0.002205 0.001062 0.108679 -0.005097 -0.000105 8 H -0.000165 -0.000109 -0.000074 -0.008926 0.000944 0.000000 9 C -0.028744 -0.035153 0.000003 -0.016332 -0.008676 0.000003 10 H -0.011487 0.004711 -0.000011 -0.005288 0.000464 0.000001 11 H 0.004711 -0.010679 0.000000 0.002106 0.000388 0.000000 12 C 0.356911 0.368644 0.000003 -0.008676 -0.016332 0.000003 13 H 0.625244 -0.043449 -0.000011 0.000464 -0.005288 0.000001 14 H -0.043449 0.601471 0.000000 0.000388 0.002106 0.000000 15 C -0.000011 0.000000 4.653441 -0.062523 -0.062523 0.344909 16 C 0.000464 0.000388 -0.062523 4.925902 0.511364 0.005053 17 C -0.005288 0.002106 -0.062523 0.511364 4.925902 0.005053 18 H 0.000001 0.000000 0.344909 0.005053 0.005053 0.686002 19 H -0.000511 0.000014 0.005511 0.363407 -0.045556 0.000723 20 H 0.007912 -0.000275 0.005511 -0.045556 0.363407 0.000723 21 H -0.000001 0.000000 0.370053 0.005089 0.005089 -0.067622 22 O 0.000142 -0.000024 0.265675 -0.040904 0.232635 -0.050489 23 O -0.000004 -0.000001 0.265675 0.232635 -0.040904 -0.050489 19 20 21 22 23 1 C 0.001567 -0.025388 0.000222 -0.020447 -0.000063 2 H -0.000045 0.000007 0.000003 0.000694 -0.000014 3 C 0.001155 -0.000241 -0.000026 0.001623 0.002495 4 H 0.000012 -0.000105 0.000087 0.000455 -0.000013 5 C -0.000241 0.001155 -0.000026 0.002495 0.001623 6 H -0.000105 0.000012 0.000087 -0.000013 0.000455 7 C -0.025388 0.001567 0.000222 -0.000063 -0.020447 8 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 9 C -0.002066 0.000177 -0.000003 0.000172 0.000367 10 H 0.007912 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 12 C 0.000177 -0.002066 -0.000003 0.000367 0.000172 13 H -0.000511 0.007912 -0.000001 0.000142 -0.000004 14 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005511 0.370053 0.265675 0.265675 16 C 0.363407 -0.045556 0.005089 -0.040904 0.232635 17 C -0.045556 0.363407 0.005089 0.232635 -0.040904 18 H 0.000723 0.000723 -0.067622 -0.050489 -0.050489 19 H 0.566971 -0.000241 -0.000316 0.002095 -0.034867 20 H -0.000241 0.566971 -0.000316 -0.034867 0.002095 21 H -0.000316 -0.000316 0.602992 -0.034064 -0.034064 22 O 0.002095 -0.034867 -0.034064 8.198895 -0.046036 23 O -0.034867 0.002095 -0.034064 -0.046036 8.198895 Mulliken charges: 1 1 C -0.147910 2 H 0.124727 3 C -0.101574 4 H 0.123305 5 C -0.101574 6 H 0.123305 7 C -0.147910 8 H 0.124727 9 C -0.278293 10 H 0.127346 11 H 0.149027 12 C -0.278293 13 H 0.127346 14 H 0.149027 15 C 0.207900 16 C 0.078396 17 C 0.078396 18 H 0.125991 19 H 0.160060 20 H 0.160060 21 H 0.152591 22 O -0.478324 23 O -0.478324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023184 3 C 0.021731 5 C 0.021731 7 C -0.023184 9 C -0.001920 12 C -0.001920 15 C 0.486482 16 C 0.238456 17 C 0.238456 22 O -0.478324 23 O -0.478324 APT charges: 1 1 C 0.096343 2 H -0.023344 3 C -0.068034 4 H 0.007993 5 C -0.068034 6 H 0.007993 7 C 0.096343 8 H -0.023344 9 C 0.094289 10 H -0.045910 11 H -0.051912 12 C 0.094289 13 H -0.045910 14 H -0.051912 15 C 0.812962 16 C 0.311491 17 C 0.311491 18 H -0.128411 19 H 0.010259 20 H 0.010259 21 H -0.052692 22 O -0.647105 23 O -0.647105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073000 3 C -0.060041 5 C -0.060041 7 C 0.073000 9 C -0.003533 12 C -0.003533 15 C 0.631859 16 C 0.321750 17 C 0.321750 22 O -0.647105 23 O -0.647105 Electronic spatial extent (au): = 1485.1485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0846 Y= -0.1276 Z= 0.0000 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1440 YY= -63.5555 ZZ= -66.3027 XY= -2.8223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8567 YY= 0.4452 ZZ= -2.3019 XY= -2.8223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8997 YYY= 28.7750 ZZZ= 0.0000 XYY= -0.4485 XXY= 11.0200 XXZ= 0.0000 XZZ= 2.8060 YZZ= -4.0792 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.8021 YYYY= -1039.8899 ZZZZ= -453.5136 XXXY= -10.3983 XXXZ= 0.0000 YYYX= -18.8633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.2209 XXZZ= -134.4975 YYZZ= -281.2198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1848 N-N= 6.491503624429D+02 E-N=-2.463408687466D+03 KE= 4.958693391453D+02 Symmetry A' KE= 2.703462214538D+02 Symmetry A" KE= 2.255231176915D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168143 29.026201 2 O -19.168138 29.026419 3 O -10.286015 15.888299 4 O -10.237375 15.880867 5 O -10.236767 15.892191 6 O -10.185785 15.881675 7 O -10.185615 15.887769 8 O -10.184999 15.891304 9 O -10.184984 15.885114 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102113 2.290438 13 O -1.006398 2.783778 14 O -0.830584 1.393776 15 O -0.761088 1.732926 16 O -0.735994 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871412 19 O -0.607836 1.694777 20 O -0.606733 1.507086 21 O -0.585296 1.405903 22 O -0.528804 1.344231 23 O -0.500677 1.235778 24 O -0.494694 0.988468 25 O -0.470842 1.372483 26 O -0.453085 1.129519 27 O -0.451447 1.558112 28 O -0.439893 1.455832 29 O -0.408473 1.373779 30 O -0.397520 1.222907 31 O -0.388480 1.334797 32 O -0.379516 1.738627 33 O -0.362695 1.578503 34 O -0.351216 2.028492 35 O -0.345819 1.372065 36 O -0.328466 2.079768 37 O -0.322518 1.475674 38 O -0.317248 1.376129 39 O -0.274640 1.485893 40 O -0.196485 1.364465 41 O -0.190537 1.731084 42 V -0.004621 1.485912 43 V 0.015425 1.609467 44 V 0.081004 0.915259 45 V 0.109312 1.687684 46 V 0.112679 1.183760 47 V 0.119665 0.934120 48 V 0.130576 1.027805 49 V 0.133830 1.168305 50 V 0.145688 1.769691 51 V 0.154505 1.476370 52 V 0.169650 1.340692 53 V 0.171640 1.166444 54 V 0.175199 1.480258 55 V 0.180012 1.673570 56 V 0.197232 1.280109 57 V 0.203002 1.210245 58 V 0.212531 2.247577 59 V 0.242897 1.377412 60 V 0.243183 1.426357 61 V 0.247892 1.298409 62 V 0.305767 1.659874 63 V 0.317431 1.461589 64 V 0.328652 1.784670 65 V 0.375850 2.420417 66 V 0.435526 1.974877 67 V 0.470786 1.836139 68 V 0.482677 1.849400 69 V 0.487322 1.723447 70 V 0.505748 1.944002 71 V 0.530414 2.086892 72 V 0.534122 2.110826 73 V 0.546830 2.682807 74 V 0.570169 2.010550 75 V 0.573646 2.105198 76 V 0.582494 1.893074 77 V 0.582918 2.332998 78 V 0.605965 2.037559 79 V 0.626456 1.941503 80 V 0.646684 2.544746 81 V 0.651715 2.585722 82 V 0.680285 2.396449 83 V 0.691755 2.207282 84 V 0.725481 2.420010 85 V 0.738151 2.502923 86 V 0.747048 2.102113 87 V 0.763059 2.595588 88 V 0.804858 2.689959 89 V 0.812997 2.493182 90 V 0.824755 2.636547 91 V 0.835674 2.550333 92 V 0.847839 2.544124 93 V 0.849114 2.717481 94 V 0.859154 2.467336 95 V 0.866606 2.758933 96 V 0.882337 2.477305 97 V 0.888055 2.763382 98 V 0.891082 2.716577 99 V 0.897261 2.421030 100 V 0.904022 2.640228 101 V 0.919490 2.645990 102 V 0.950574 2.581707 103 V 0.962270 2.723210 104 V 0.973379 2.502364 105 V 0.985582 2.702639 106 V 1.011321 2.626257 107 V 1.053449 2.443982 108 V 1.076189 2.863230 109 V 1.120376 2.670622 110 V 1.129705 2.448434 111 V 1.140320 2.491301 112 V 1.148150 2.912164 113 V 1.199607 2.731486 114 V 1.202995 2.409978 115 V 1.251534 2.443022 116 V 1.289977 2.616532 117 V 1.314279 3.086835 118 V 1.329361 2.513843 119 V 1.399889 2.550911 120 V 1.415030 2.593748 121 V 1.441386 2.613922 122 V 1.462969 2.614747 123 V 1.486715 2.665873 124 V 1.533128 2.751266 125 V 1.563995 2.815369 126 V 1.584118 2.784682 127 V 1.628979 2.826424 128 V 1.644080 2.794749 129 V 1.679754 2.874856 130 V 1.732458 2.884040 131 V 1.746835 2.873338 132 V 1.759787 3.108754 133 V 1.792212 3.008106 134 V 1.857996 3.081145 135 V 1.870857 3.167704 136 V 1.893861 3.375112 137 V 1.898625 3.265852 138 V 1.944172 3.272783 139 V 1.961290 3.454011 140 V 1.963140 3.440386 141 V 1.988870 3.730956 142 V 2.013235 3.677278 143 V 2.015476 3.676746 144 V 2.023234 3.500555 145 V 2.059333 3.569058 146 V 2.077832 3.498482 147 V 2.098807 3.469634 148 V 2.113549 3.535526 149 V 2.181132 3.674634 150 V 2.183619 3.631320 151 V 2.237881 3.551312 152 V 2.261909 3.625770 153 V 2.278351 3.581324 154 V 2.279669 3.534041 155 V 2.316309 3.724615 156 V 2.318619 3.591495 157 V 2.372420 3.754146 158 V 2.414601 3.847208 159 V 2.448610 3.809487 160 V 2.459905 3.794851 161 V 2.464043 3.874300 162 V 2.482327 3.840109 163 V 2.510910 4.035234 164 V 2.550333 3.953543 165 V 2.590770 4.382709 166 V 2.633648 4.414847 167 V 2.648773 4.252943 168 V 2.674128 4.230542 169 V 2.691905 4.389524 170 V 2.701536 4.314727 171 V 2.754804 4.306989 172 V 2.767501 4.287396 173 V 2.803484 4.638664 174 V 2.888725 4.501863 175 V 2.896812 4.660205 176 V 2.943395 4.756897 177 V 3.132767 4.935410 178 V 3.137581 4.878392 179 V 4.011789 10.923707 180 V 4.124385 10.774119 181 V 4.127736 10.127309 182 V 4.223099 10.317786 183 V 4.288397 10.231923 184 V 4.360772 10.435708 185 V 4.379929 10.329982 186 V 4.448626 10.394598 187 V 4.509001 10.502690 188 V 4.603266 10.567489 189 V 4.870983 11.529786 Total kinetic energy from orbitals= 4.958693391453D+02 Exact polarizability: 95.221 1.772 113.356 0.000 0.000 96.186 Approx polarizability: 166.124 16.890 162.473 0.000 0.000 175.996 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -520.9401 -6.4627 -4.7253 -4.6605 0.0005 0.0007 Low frequencies --- 0.0011 65.8958 111.4148 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.4302674 12.1805715 6.7648316 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 -- -520.9401 65.8854 111.4141 Red. masses -- 7.0569 3.4204 2.2890 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5105 0.3417 1.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.28 0.09 -0.03 0.12 0.04 -0.01 -0.03 0.00 2 1 0.10 0.13 0.06 -0.05 0.21 0.05 -0.02 -0.03 0.00 3 6 -0.03 0.01 0.06 -0.01 0.08 0.09 -0.02 -0.08 0.00 4 1 -0.10 -0.20 0.00 -0.02 0.16 0.15 -0.04 -0.11 0.00 5 6 -0.03 0.01 -0.06 0.01 -0.08 0.09 -0.02 -0.08 0.00 6 1 -0.10 -0.20 0.00 0.02 -0.16 0.15 -0.04 -0.11 0.00 7 6 0.21 0.28 -0.09 0.03 -0.12 0.04 -0.01 -0.03 0.00 8 1 0.10 0.13 -0.06 0.05 -0.21 0.05 -0.02 -0.03 0.00 9 6 0.01 0.00 0.00 0.11 0.02 -0.07 0.04 0.02 0.00 10 1 0.03 -0.11 -0.01 0.13 0.20 -0.21 0.03 0.06 0.00 11 1 -0.15 0.06 0.02 0.33 -0.01 -0.01 0.08 0.01 0.00 12 6 0.01 0.00 0.00 -0.11 -0.02 -0.07 0.04 0.02 0.00 13 1 0.03 -0.11 0.01 -0.13 -0.20 -0.21 0.03 0.06 0.00 14 1 -0.15 0.06 -0.02 -0.33 0.01 -0.01 0.08 0.01 0.00 15 6 0.02 -0.02 0.00 0.00 0.00 -0.11 0.24 0.13 0.00 16 6 -0.23 -0.28 0.10 -0.07 0.03 0.08 -0.06 0.00 0.00 17 6 -0.23 -0.28 -0.10 0.07 -0.03 0.08 -0.06 0.00 0.00 18 1 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.62 -0.13 0.00 19 1 0.19 0.21 -0.16 -0.14 0.08 0.19 -0.06 0.00 0.00 20 1 0.19 0.21 0.16 0.14 -0.08 0.19 -0.06 0.00 0.00 21 1 0.01 -0.03 0.00 0.00 0.00 -0.26 0.35 0.55 0.00 22 8 0.02 -0.01 0.00 0.17 -0.01 -0.06 -0.08 0.00 0.01 23 8 0.02 -0.01 0.00 -0.17 0.01 -0.06 -0.08 0.00 -0.01 4 5 6 A" A" A' Frequencies -- 131.8431 162.6182 167.8089 Red. masses -- 4.4023 2.6034 4.6491 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0369 1.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.24 0.10 -0.06 -0.03 0.02 0.08 0.03 0.00 2 1 0.16 0.32 0.11 -0.13 -0.05 0.02 0.10 0.03 0.00 3 6 0.04 0.08 0.04 -0.03 -0.03 0.09 0.13 0.22 0.00 4 1 0.07 0.13 0.04 -0.07 -0.09 0.10 0.21 0.37 0.00 5 6 -0.04 -0.08 0.04 0.03 0.03 0.09 0.13 0.22 0.00 6 1 -0.07 -0.13 0.04 0.07 0.09 0.10 0.21 0.37 0.00 7 6 -0.12 -0.24 0.10 0.06 0.03 0.02 0.08 0.03 0.00 8 1 -0.16 -0.32 0.11 0.13 0.05 0.02 0.10 0.03 0.00 9 6 -0.08 -0.14 0.02 -0.09 -0.11 -0.01 -0.03 -0.08 0.00 10 1 -0.11 -0.22 0.16 -0.09 -0.40 0.13 -0.01 -0.18 0.00 11 1 -0.12 -0.20 -0.18 -0.39 -0.09 -0.18 -0.14 -0.05 0.00 12 6 0.08 0.14 0.02 0.09 0.11 -0.01 -0.03 -0.08 0.00 13 1 0.11 0.22 0.16 0.09 0.40 0.13 -0.01 -0.18 0.00 14 1 0.12 0.20 -0.18 0.39 0.09 -0.18 -0.14 -0.05 0.00 15 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.01 -0.06 0.00 16 6 0.07 0.07 -0.05 -0.03 -0.04 -0.04 0.05 0.03 0.00 17 6 -0.07 -0.07 -0.05 0.03 0.04 -0.04 0.05 0.03 0.00 18 1 0.00 0.00 -0.17 0.00 0.00 0.11 0.26 -0.23 0.00 19 1 0.03 0.00 -0.04 -0.01 0.01 -0.04 0.07 0.13 0.02 20 1 -0.03 0.00 -0.04 0.01 -0.01 -0.04 0.07 0.13 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 -0.09 0.08 0.21 0.00 22 8 -0.10 -0.06 -0.05 0.12 0.09 -0.05 -0.20 -0.14 0.02 23 8 0.10 0.06 -0.05 -0.12 -0.09 -0.05 -0.20 -0.14 -0.02 7 8 9 A" A' A' Frequencies -- 232.5529 264.5780 391.1673 Red. masses -- 4.1720 4.1078 3.2722 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0748 0.7799 3.5580 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.06 -0.09 0.05 -0.01 -0.04 -0.14 -0.01 2 1 0.13 0.01 0.05 -0.11 0.06 -0.01 -0.08 -0.25 -0.03 3 6 0.03 0.05 -0.01 -0.08 0.05 -0.01 0.05 0.16 0.01 4 1 0.06 0.08 -0.02 -0.10 0.01 -0.01 0.16 0.33 -0.02 5 6 -0.03 -0.05 -0.01 -0.08 0.05 0.01 0.05 0.16 -0.01 6 1 -0.06 -0.08 -0.02 -0.10 0.01 0.01 0.16 0.33 0.02 7 6 -0.07 -0.07 0.06 -0.09 0.05 0.01 -0.04 -0.14 0.01 8 1 -0.13 -0.01 0.05 -0.11 0.06 0.01 -0.08 -0.25 0.03 9 6 0.06 0.05 0.12 0.07 0.24 0.00 0.10 -0.01 -0.01 10 1 0.04 0.28 0.05 0.03 0.43 0.00 0.06 0.19 -0.01 11 1 0.29 0.02 0.21 0.29 0.18 -0.01 0.30 -0.05 0.02 12 6 -0.06 -0.05 0.12 0.07 0.24 0.00 0.10 -0.01 0.01 13 1 -0.04 -0.28 0.05 0.03 0.43 0.00 0.06 0.19 0.01 14 1 -0.29 -0.02 0.21 0.29 0.18 0.01 0.30 -0.05 -0.02 15 6 0.00 0.00 0.10 0.03 -0.15 0.00 -0.01 0.03 0.00 16 6 0.03 -0.08 -0.18 0.07 -0.08 -0.01 -0.17 -0.11 0.00 17 6 -0.03 0.08 -0.18 0.07 -0.08 0.01 -0.17 -0.11 0.00 18 1 0.00 0.00 0.27 0.08 -0.18 0.00 -0.07 0.08 0.00 19 1 0.05 -0.15 -0.25 0.02 -0.13 0.03 -0.17 -0.16 -0.03 20 1 -0.05 0.15 -0.25 0.02 -0.13 -0.03 -0.17 -0.16 0.03 21 1 0.00 0.00 0.13 0.05 -0.10 0.00 -0.03 -0.02 0.00 22 8 0.04 0.20 -0.05 0.00 -0.16 0.00 0.04 0.05 -0.01 23 8 -0.04 -0.20 -0.05 0.00 -0.16 0.00 0.04 0.05 0.01 10 11 12 A" A" A" Frequencies -- 527.5434 549.2863 582.5892 Red. masses -- 3.2819 5.4808 3.8360 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0243 0.0082 1.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.02 0.16 -0.08 0.06 -0.04 -0.07 -0.03 2 1 0.02 0.04 0.00 -0.09 0.09 0.07 0.02 -0.04 -0.03 3 6 0.08 0.23 0.03 0.20 -0.07 0.18 0.02 0.12 -0.03 4 1 0.21 0.52 0.08 0.31 -0.04 0.02 0.09 0.28 0.00 5 6 -0.08 -0.23 0.03 -0.20 0.07 0.18 -0.02 -0.12 -0.03 6 1 -0.21 -0.52 0.08 -0.31 0.04 0.02 -0.09 -0.28 0.00 7 6 0.05 0.09 -0.02 -0.16 0.08 0.06 0.04 0.07 -0.03 8 1 -0.02 -0.04 0.00 0.09 -0.09 0.07 -0.02 0.04 -0.03 9 6 -0.01 0.01 0.02 -0.14 0.16 -0.21 0.00 0.03 0.01 10 1 0.01 -0.13 0.05 -0.18 0.25 -0.16 0.01 -0.10 0.03 11 1 -0.20 0.07 0.03 -0.06 0.17 -0.13 -0.16 0.06 0.02 12 6 0.01 -0.01 0.02 0.14 -0.16 -0.21 0.00 -0.03 0.01 13 1 -0.01 0.13 0.05 0.18 -0.25 -0.16 -0.01 0.10 0.03 14 1 0.20 -0.07 0.03 0.06 -0.17 -0.13 0.16 -0.06 0.02 15 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 16 6 -0.10 -0.12 -0.01 0.02 0.01 -0.02 0.22 0.20 0.01 17 6 0.10 0.12 -0.01 -0.02 -0.01 -0.02 -0.22 -0.20 0.01 18 1 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 19 1 -0.03 -0.05 -0.05 0.03 0.01 -0.04 0.34 0.36 -0.05 20 1 0.03 0.05 -0.05 -0.03 -0.01 -0.04 -0.34 -0.36 -0.05 21 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 22 8 -0.05 -0.03 -0.01 0.01 0.02 -0.01 0.09 0.04 0.01 23 8 0.05 0.03 -0.01 -0.01 -0.02 -0.01 -0.09 -0.04 0.01 13 14 15 A' A' A' Frequencies -- 597.3808 700.9946 744.6070 Red. masses -- 5.4915 1.1697 6.5755 Frc consts -- 1.1546 0.3387 2.1480 IR Inten -- 2.4038 19.8507 1.5350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.32 0.01 0.01 0.04 0.00 0.00 -0.01 2 1 0.01 -0.08 0.31 0.21 0.40 0.10 0.07 0.17 0.02 3 6 -0.22 0.08 0.03 -0.01 -0.05 -0.01 -0.01 -0.03 0.00 4 1 -0.08 0.04 -0.22 0.18 0.37 0.04 0.09 0.20 0.05 5 6 -0.22 0.08 -0.03 -0.01 -0.05 0.01 -0.01 -0.03 0.00 6 1 -0.08 0.04 0.22 0.18 0.37 -0.04 0.09 0.20 -0.05 7 6 -0.01 -0.02 -0.32 0.01 0.01 -0.04 0.00 0.00 0.01 8 1 0.01 -0.08 -0.31 0.21 0.40 -0.10 0.07 0.17 -0.02 9 6 0.14 -0.13 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 0.05 0.08 0.04 0.00 0.00 0.02 -0.01 0.06 -0.02 11 1 0.21 -0.09 0.10 0.00 0.00 0.00 0.06 -0.01 0.03 12 6 0.14 -0.13 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.05 0.08 -0.04 0.00 0.00 -0.02 -0.01 0.06 0.02 14 1 0.21 -0.09 -0.10 0.00 0.00 0.00 0.06 -0.01 -0.03 15 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.07 0.20 0.00 16 6 0.08 0.06 0.02 -0.02 0.01 -0.02 0.07 -0.11 -0.03 17 6 0.08 0.06 -0.02 -0.02 0.01 0.02 0.07 -0.11 0.03 18 1 0.01 0.00 0.00 0.02 -0.03 0.00 -0.27 0.38 0.00 19 1 0.15 0.20 0.01 -0.20 -0.25 0.06 -0.12 0.01 0.27 20 1 0.15 0.20 -0.01 -0.20 -0.25 -0.06 -0.12 0.01 -0.27 21 1 0.00 0.02 0.00 0.01 -0.01 0.00 -0.12 0.08 0.00 22 8 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.39 23 8 -0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.39 16 17 18 A' A" A" Frequencies -- 781.1984 817.5886 818.3974 Red. masses -- 1.1467 1.6052 1.5518 Frc consts -- 0.4123 0.6322 0.6124 IR Inten -- 15.4291 0.8457 26.6866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.02 -0.03 0.06 0.01 0.01 0.00 2 1 -0.03 -0.12 0.02 0.29 0.49 0.14 0.01 0.02 0.00 3 6 0.02 0.04 0.00 -0.08 -0.07 -0.04 0.03 -0.01 0.00 4 1 -0.09 -0.27 -0.08 0.07 0.27 0.01 0.00 -0.14 -0.05 5 6 0.02 0.04 0.00 0.08 0.07 -0.04 -0.03 0.01 0.00 6 1 -0.09 -0.27 0.08 -0.07 -0.27 0.01 0.00 0.14 -0.05 7 6 0.01 0.01 -0.04 0.02 0.03 0.06 -0.01 -0.01 0.00 8 1 -0.03 -0.12 -0.02 -0.29 -0.49 0.14 -0.01 -0.02 0.00 9 6 0.03 0.02 -0.02 0.00 0.06 -0.02 0.01 -0.04 0.00 10 1 0.02 -0.19 0.10 0.04 -0.10 -0.02 0.00 0.06 -0.02 11 1 -0.20 0.05 -0.10 -0.15 0.10 -0.01 0.11 -0.07 -0.02 12 6 0.03 0.02 0.02 0.00 -0.06 -0.02 -0.01 0.04 0.00 13 1 0.02 -0.19 -0.10 -0.04 0.10 -0.02 0.00 -0.06 -0.02 14 1 -0.20 0.05 0.10 0.15 -0.10 -0.01 -0.11 0.07 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 6 0.00 0.01 -0.02 0.01 -0.02 0.04 0.03 -0.12 0.07 17 6 0.00 0.01 0.02 -0.01 0.02 0.04 -0.03 0.12 0.07 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 19 1 -0.33 -0.38 0.18 0.05 0.01 0.02 0.47 0.40 -0.20 20 1 -0.33 -0.38 -0.18 -0.05 -0.01 0.02 -0.47 -0.40 -0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 22 8 0.00 0.00 0.01 -0.02 0.03 -0.04 0.01 -0.01 -0.03 23 8 0.00 0.00 -0.01 0.02 -0.03 -0.04 -0.01 0.01 -0.03 19 20 21 A' A' A" Frequencies -- 837.5994 849.3895 866.7995 Red. masses -- 1.9909 1.6201 3.8457 Frc consts -- 0.8230 0.6886 1.7024 IR Inten -- 0.6359 1.7941 11.9670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.07 0.01 -0.06 0.06 0.00 -0.01 -0.03 2 1 -0.12 0.17 -0.06 0.00 -0.23 0.04 -0.11 -0.21 -0.06 3 6 -0.06 0.02 -0.01 0.01 -0.04 0.01 0.03 0.04 0.01 4 1 -0.05 0.09 0.02 0.19 0.26 -0.01 -0.05 -0.14 -0.01 5 6 -0.06 0.02 0.01 0.01 -0.04 -0.01 -0.03 -0.04 0.01 6 1 -0.05 0.09 -0.02 0.19 0.26 0.01 0.05 0.14 -0.01 7 6 -0.05 0.01 0.07 0.01 -0.06 -0.06 0.00 0.01 -0.03 8 1 -0.12 0.17 0.06 0.00 -0.23 -0.04 0.11 0.21 -0.06 9 6 0.13 -0.02 0.12 -0.02 0.11 -0.08 -0.01 -0.01 0.00 10 1 0.08 -0.34 0.41 -0.06 -0.18 0.16 -0.01 0.02 0.00 11 1 -0.22 -0.04 -0.18 -0.29 0.09 -0.31 0.04 -0.02 0.01 12 6 0.13 -0.02 -0.12 -0.02 0.11 0.08 0.01 0.01 0.00 13 1 0.08 -0.34 -0.41 -0.06 -0.18 -0.16 0.01 -0.02 0.00 14 1 -0.22 -0.04 0.18 -0.29 0.09 0.31 -0.04 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 16 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.09 -0.01 0.20 17 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.09 0.01 0.20 18 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.03 19 1 0.09 0.10 -0.06 0.15 0.17 -0.10 -0.16 -0.31 0.38 20 1 0.09 0.10 0.06 0.15 0.17 0.10 0.16 0.31 0.38 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.15 -0.13 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.15 -0.13 22 23 24 A" A' A" Frequencies -- 925.8635 961.4671 961.7353 Red. masses -- 2.1420 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6572 0.1778 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.13 -0.01 -0.08 0.00 0.00 -0.02 0.10 2 1 0.08 -0.26 0.11 0.35 0.40 0.08 0.11 0.05 0.11 3 6 0.05 -0.02 -0.04 0.01 0.05 -0.02 -0.03 0.12 -0.04 4 1 0.24 0.10 -0.23 -0.14 -0.31 -0.09 -0.32 -0.53 -0.12 5 6 -0.05 0.02 -0.04 0.01 0.05 0.02 0.03 -0.12 -0.04 6 1 -0.24 -0.10 -0.23 -0.14 -0.31 0.09 0.32 0.53 -0.12 7 6 -0.03 0.08 0.13 -0.01 -0.08 0.00 0.00 0.02 0.10 8 1 -0.08 0.26 0.11 0.35 0.40 -0.08 -0.11 -0.05 0.11 9 6 0.11 -0.10 -0.04 -0.01 0.02 -0.04 -0.01 0.07 -0.04 10 1 0.21 -0.21 -0.25 -0.03 -0.01 0.03 0.03 -0.09 -0.06 11 1 0.12 -0.16 -0.21 -0.01 -0.02 -0.15 -0.11 0.08 -0.07 12 6 -0.11 0.10 -0.04 -0.01 0.02 0.04 0.01 -0.07 -0.04 13 1 -0.21 0.21 -0.25 -0.03 -0.01 -0.03 -0.03 0.09 -0.06 14 1 -0.12 0.16 -0.21 -0.01 -0.02 0.15 0.11 -0.08 -0.07 15 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 16 6 0.00 0.02 -0.01 -0.03 0.00 -0.03 -0.02 0.00 -0.01 17 6 0.00 -0.02 -0.01 -0.03 0.00 0.03 0.02 0.00 -0.01 18 1 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 19 1 -0.06 -0.05 0.03 0.12 0.09 -0.16 -0.01 0.03 0.00 20 1 0.06 0.05 0.03 0.12 0.09 0.16 0.01 -0.03 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 25 26 27 A" A" A' Frequencies -- 972.1414 1008.1394 1016.9112 Red. masses -- 3.5434 1.7772 5.8213 Frc consts -- 1.9730 1.0642 3.5468 IR Inten -- 62.0421 6.3552 2.2926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.02 0.06 0.08 -0.02 -0.03 0.02 2 1 0.00 0.07 -0.03 -0.25 -0.51 -0.01 -0.04 0.12 0.05 3 6 0.02 -0.02 0.02 -0.10 0.00 -0.06 0.03 0.01 0.04 4 1 0.02 -0.01 0.02 0.01 0.33 0.04 -0.02 -0.08 0.05 5 6 -0.02 0.02 0.02 0.10 0.00 -0.06 0.03 0.01 -0.04 6 1 -0.02 0.01 0.02 -0.01 -0.33 0.04 -0.02 -0.08 -0.05 7 6 0.01 0.00 -0.04 -0.02 -0.06 0.08 -0.02 -0.03 -0.02 8 1 0.00 -0.07 -0.03 0.25 0.51 -0.01 -0.04 0.12 -0.05 9 6 0.01 -0.03 0.02 -0.06 0.06 -0.03 -0.01 0.02 0.03 10 1 0.00 0.02 0.03 -0.07 0.04 0.00 -0.05 0.05 0.09 11 1 0.02 -0.02 0.03 -0.05 0.05 -0.05 0.02 -0.01 -0.04 12 6 -0.01 0.03 0.02 0.06 -0.06 -0.03 -0.01 0.02 -0.03 13 1 0.00 -0.02 0.03 0.07 -0.04 0.00 -0.05 0.05 -0.09 14 1 -0.02 0.02 0.03 0.05 -0.05 -0.05 0.02 -0.01 0.04 15 6 0.00 0.00 0.35 0.00 0.00 0.03 -0.14 0.39 0.00 16 6 -0.08 0.05 0.00 -0.02 -0.02 0.02 0.18 -0.21 0.04 17 6 0.08 -0.05 0.00 0.02 0.02 0.02 0.18 -0.21 -0.04 18 1 0.00 0.00 0.23 0.00 0.00 0.01 -0.20 0.42 0.00 19 1 -0.15 0.38 0.25 0.07 0.12 -0.01 0.13 -0.22 0.12 20 1 0.15 -0.38 0.25 -0.07 -0.12 -0.01 0.13 -0.22 -0.12 21 1 0.00 0.00 0.50 0.00 0.00 0.05 -0.16 0.32 0.00 22 8 -0.02 -0.06 -0.17 0.00 -0.01 -0.02 -0.07 0.00 -0.18 23 8 0.02 0.06 -0.17 0.00 0.01 -0.02 -0.07 0.00 0.18 28 29 30 A' A" A' Frequencies -- 1024.9507 1051.8563 1072.3262 Red. masses -- 2.8540 2.0157 1.8905 Frc consts -- 1.7665 1.3140 1.2808 IR Inten -- 4.6096 5.3932 82.6395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.14 0.04 0.08 -0.04 -0.01 -0.04 -0.01 2 1 -0.33 0.19 0.16 -0.08 -0.12 -0.07 0.06 0.13 0.02 3 6 0.13 -0.01 0.12 0.05 -0.04 0.02 0.01 0.01 0.03 4 1 0.07 -0.17 0.11 0.04 -0.06 0.02 -0.05 -0.03 0.10 5 6 0.13 -0.01 -0.12 -0.05 0.04 0.02 0.01 0.01 -0.03 6 1 0.07 -0.17 -0.11 -0.04 0.06 0.02 -0.05 -0.03 -0.10 7 6 -0.04 -0.04 -0.14 -0.04 -0.08 -0.04 -0.01 -0.04 0.01 8 1 -0.33 0.19 -0.16 0.08 0.12 -0.07 0.06 0.13 -0.02 9 6 -0.05 0.03 0.15 0.14 0.10 0.01 -0.01 0.01 -0.01 10 1 -0.14 0.18 0.30 0.19 -0.40 0.13 -0.04 0.02 0.05 11 1 -0.05 0.04 0.18 -0.40 0.21 -0.05 0.04 -0.05 -0.14 12 6 -0.05 0.03 -0.15 -0.14 -0.10 0.01 -0.01 0.01 0.01 13 1 -0.14 0.18 -0.30 -0.19 0.40 0.13 -0.04 0.02 -0.05 14 1 -0.05 0.04 -0.18 0.40 -0.21 -0.05 0.04 -0.05 0.14 15 6 0.02 -0.03 0.00 0.00 0.00 0.01 0.01 -0.13 0.00 16 6 -0.03 0.02 -0.02 0.01 -0.03 0.01 0.05 -0.06 0.10 17 6 -0.03 0.02 0.02 -0.01 0.03 0.01 0.05 -0.06 -0.10 18 1 0.01 -0.03 0.00 0.00 0.00 -0.04 0.11 -0.20 0.00 19 1 0.04 0.05 -0.10 0.03 -0.01 -0.01 -0.16 0.27 0.52 20 1 0.04 0.05 0.10 -0.03 0.01 -0.01 -0.16 0.27 -0.52 21 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.05 0.05 0.00 22 8 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.03 0.09 0.00 23 8 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.03 0.09 0.00 31 32 33 A" A' A' Frequencies -- 1080.1787 1111.3768 1163.9845 Red. masses -- 3.0186 1.7462 1.5060 Frc consts -- 2.0751 1.2707 1.2021 IR Inten -- 1.4133 4.7879 9.4858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.06 0.04 0.00 0.00 -0.01 0.00 2 1 0.02 -0.02 0.01 -0.24 0.19 0.02 0.05 -0.01 0.00 3 6 -0.01 0.01 0.00 0.04 -0.01 0.10 0.00 0.00 0.00 4 1 -0.03 0.02 0.02 -0.16 0.04 0.46 -0.02 0.00 0.03 5 6 0.01 -0.01 0.00 0.04 -0.01 -0.10 0.00 0.00 0.00 6 1 0.03 -0.02 0.02 -0.16 0.04 -0.46 -0.02 0.00 -0.03 7 6 0.00 0.01 0.01 -0.06 0.04 0.00 0.00 -0.01 0.00 8 1 -0.02 0.02 0.01 -0.24 0.19 -0.02 0.05 -0.01 0.00 9 6 -0.02 0.00 0.00 0.04 -0.03 -0.11 0.00 0.00 0.00 10 1 -0.01 0.03 -0.03 0.08 -0.11 -0.18 -0.02 0.02 0.04 11 1 0.05 -0.01 0.03 0.07 -0.08 -0.24 0.01 -0.01 -0.02 12 6 0.02 0.00 0.00 0.04 -0.03 0.11 0.00 0.00 0.00 13 1 0.01 -0.03 -0.03 0.08 -0.11 0.18 -0.02 0.02 -0.04 14 1 -0.05 0.01 0.03 0.07 -0.08 0.24 0.01 -0.01 0.02 15 6 0.00 0.00 0.14 0.00 0.01 0.00 0.18 0.04 0.00 16 6 0.18 -0.13 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.03 17 6 -0.18 0.13 0.00 -0.01 0.02 0.01 -0.01 0.02 -0.03 18 1 0.00 0.00 -0.28 -0.02 0.03 0.00 -0.42 0.46 0.00 19 1 -0.07 -0.60 0.07 0.02 -0.05 -0.08 -0.07 0.08 0.13 20 1 0.07 0.60 0.07 0.02 -0.05 0.08 -0.07 0.08 -0.13 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 -0.71 0.00 22 8 0.09 -0.12 -0.05 0.00 -0.01 0.00 -0.04 -0.03 -0.02 23 8 -0.09 0.12 -0.05 0.00 -0.01 0.00 -0.04 -0.03 0.02 34 35 36 A' A" A' Frequencies -- 1187.6582 1191.3307 1198.8186 Red. masses -- 1.1798 1.1627 1.9755 Frc consts -- 0.9805 0.9723 1.6727 IR Inten -- 65.5548 0.0072 235.2509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.06 -0.02 -0.04 0.00 0.01 0.00 2 1 -0.34 0.22 0.02 0.49 -0.24 -0.05 0.19 -0.13 -0.01 3 6 0.01 -0.01 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.00 4 1 0.22 -0.06 -0.37 -0.21 0.06 0.36 -0.13 0.03 0.21 5 6 0.01 -0.01 0.02 0.02 0.00 0.03 -0.01 0.00 0.00 6 1 0.22 -0.06 0.37 0.21 -0.06 0.36 -0.13 0.03 -0.21 7 6 -0.02 0.00 0.00 -0.06 0.02 -0.04 0.00 0.01 0.00 8 1 -0.34 0.22 -0.02 -0.49 0.24 -0.05 0.19 -0.13 0.01 9 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.14 -0.14 -0.28 0.03 -0.02 -0.07 -0.05 0.05 0.12 11 1 -0.04 0.03 0.01 0.02 -0.04 -0.09 -0.02 0.04 0.10 12 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.14 -0.14 0.28 -0.03 0.02 -0.07 -0.05 0.05 -0.12 14 1 -0.04 0.03 -0.01 -0.02 0.04 -0.09 -0.02 0.04 -0.10 15 6 0.04 -0.04 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 16 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.06 -0.04 17 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.06 -0.06 0.04 18 1 -0.05 0.03 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 19 1 0.07 -0.03 -0.06 0.01 0.03 0.00 0.20 -0.36 -0.35 20 1 0.07 -0.03 0.06 -0.01 -0.03 0.00 0.20 -0.36 0.35 21 1 0.02 -0.12 0.00 0.00 0.00 -0.01 0.04 -0.17 0.00 22 8 -0.03 0.04 0.00 0.00 0.00 0.00 -0.08 0.11 0.03 23 8 -0.03 0.04 0.00 0.00 0.00 0.00 -0.08 0.11 -0.03 37 38 39 A" A' A" Frequencies -- 1212.6389 1233.9275 1290.5970 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9332 0.9895 1.0718 IR Inten -- 0.3223 4.8198 3.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.01 -0.01 -0.02 0.00 2 1 0.00 0.00 0.00 0.13 0.00 0.02 -0.01 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 4 1 0.00 0.00 0.01 -0.09 0.02 0.17 0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 6 1 0.00 0.00 0.01 -0.09 0.02 -0.17 -0.01 -0.01 -0.02 7 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.01 0.02 0.00 8 1 0.00 0.00 0.00 0.13 0.00 -0.02 0.01 -0.02 0.01 9 6 0.00 0.00 0.00 0.03 0.02 0.00 0.03 0.04 0.00 10 1 0.00 0.00 0.00 0.15 -0.15 -0.22 -0.14 0.09 0.42 11 1 0.00 0.00 0.00 -0.28 0.25 0.43 0.15 -0.16 -0.48 12 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.03 -0.04 0.00 13 1 0.00 0.00 0.00 0.15 -0.15 0.22 0.14 -0.09 0.42 14 1 0.00 0.00 0.00 -0.28 0.25 -0.43 -0.15 0.16 -0.48 15 6 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 17 6 0.03 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 18 1 0.00 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 19 1 0.02 -0.03 -0.08 -0.01 0.11 0.06 -0.04 0.03 0.06 20 1 -0.02 0.03 -0.08 -0.01 0.11 -0.06 0.04 -0.03 0.06 21 1 0.00 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 22 8 0.03 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A" A' A" Frequencies -- 1305.0064 1324.0238 1370.2938 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5257 9.8494 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.06 0.02 0.03 -0.01 -0.01 2 1 0.01 0.00 0.00 0.03 -0.06 0.02 -0.28 0.16 -0.01 3 6 0.00 0.00 0.00 -0.06 0.02 0.05 0.02 -0.01 -0.03 4 1 0.01 0.00 -0.01 -0.12 0.04 0.14 -0.13 0.03 0.23 5 6 0.00 0.00 0.00 -0.06 0.02 -0.05 -0.02 0.01 -0.03 6 1 -0.01 0.00 -0.01 -0.12 0.04 -0.14 0.13 -0.03 0.23 7 6 0.00 0.00 0.00 0.08 -0.06 -0.02 -0.03 0.01 -0.01 8 1 -0.01 0.00 0.00 0.03 -0.06 -0.02 0.28 -0.16 -0.01 9 6 -0.01 0.00 0.00 -0.05 0.06 0.13 -0.05 0.05 0.08 10 1 0.02 0.00 -0.07 0.23 -0.23 -0.42 0.17 -0.18 -0.35 11 1 -0.03 0.02 0.06 0.14 -0.13 -0.27 0.13 -0.13 -0.29 12 6 0.01 0.00 0.00 -0.05 0.06 -0.13 0.05 -0.05 0.08 13 1 -0.02 0.00 -0.07 0.23 -0.23 0.42 -0.17 0.18 -0.35 14 1 0.03 -0.02 0.06 0.14 -0.13 0.27 -0.13 0.13 -0.29 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 -0.06 -0.06 0.00 0.02 0.03 0.00 0.00 0.00 17 6 -0.05 0.06 -0.06 0.00 0.02 -0.03 0.00 0.00 0.00 18 1 0.00 0.00 -0.40 0.01 -0.01 0.00 0.00 0.00 0.00 19 1 -0.22 0.36 0.46 0.02 -0.14 -0.07 0.00 0.01 0.00 20 1 0.22 -0.36 0.46 0.02 -0.14 0.07 0.00 -0.01 0.00 21 1 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 22 8 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 43 44 45 A" A" A' Frequencies -- 1405.1449 1459.6094 1461.2356 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5774 IR Inten -- 2.7881 5.4382 58.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 0.00 0.00 0.00 0.05 -0.06 -0.06 2 1 -0.32 0.15 0.05 -0.01 0.01 0.00 -0.10 0.18 -0.04 3 6 0.02 0.00 -0.06 0.00 0.00 0.00 -0.05 0.01 0.09 4 1 -0.25 0.06 0.40 -0.01 0.00 0.01 0.08 0.01 -0.12 5 6 -0.02 0.00 -0.06 0.00 0.00 0.00 -0.05 0.01 -0.09 6 1 0.25 -0.06 0.40 0.01 0.00 0.01 0.08 0.01 0.12 7 6 -0.08 0.06 0.04 0.00 0.00 0.00 0.05 -0.06 0.06 8 1 0.32 -0.15 0.05 0.01 -0.01 0.00 -0.10 0.18 0.04 9 6 0.06 -0.06 -0.05 0.00 0.00 0.00 0.00 0.01 -0.07 10 1 -0.08 0.11 0.23 0.00 0.01 0.00 -0.10 0.02 0.20 11 1 -0.09 0.06 0.18 -0.01 0.01 0.01 -0.05 0.12 0.24 12 6 -0.06 0.06 -0.05 0.00 0.00 0.00 0.00 0.01 0.07 13 1 0.08 -0.11 0.23 0.00 -0.01 0.00 -0.10 0.02 -0.20 14 1 0.09 -0.06 0.18 0.01 -0.01 0.01 -0.05 0.12 -0.24 15 6 0.00 0.00 0.00 0.00 0.00 -0.12 -0.03 0.02 0.00 16 6 0.00 0.00 0.00 0.04 -0.05 -0.03 -0.01 0.07 0.23 17 6 0.00 0.00 0.00 -0.04 0.05 -0.03 -0.01 0.07 -0.23 18 1 0.00 0.00 -0.03 0.00 0.00 0.69 0.07 -0.05 0.00 19 1 0.00 0.00 0.00 -0.05 0.10 0.15 0.17 -0.41 -0.16 20 1 0.00 0.00 0.00 0.05 -0.10 0.15 0.17 -0.41 0.16 21 1 0.00 0.00 -0.04 0.00 0.00 0.65 -0.03 -0.01 0.00 22 8 0.00 0.00 0.00 0.02 -0.04 0.02 0.01 -0.02 0.03 23 8 0.00 0.00 0.00 -0.02 0.04 0.02 0.01 -0.02 -0.03 46 47 48 A' A" A' Frequencies -- 1483.5691 1518.1591 1539.0028 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6911 0.8050 9.8792 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 2 1 -0.48 0.22 0.01 0.02 -0.01 0.01 0.01 -0.02 0.01 3 6 -0.04 0.02 -0.12 0.02 -0.01 -0.01 0.02 0.00 -0.04 4 1 -0.26 0.07 0.25 -0.02 0.00 0.06 -0.02 0.00 0.03 5 6 -0.04 0.02 0.12 -0.02 0.01 -0.01 0.02 0.00 0.04 6 1 -0.26 0.07 -0.25 0.02 0.00 0.06 -0.02 0.00 -0.03 7 6 0.13 -0.06 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 8 1 -0.48 0.22 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.01 9 6 -0.01 0.01 -0.03 -0.03 0.03 -0.04 0.04 -0.04 0.04 10 1 -0.09 0.11 0.10 -0.01 -0.45 0.21 0.02 0.44 -0.23 11 1 -0.08 0.06 0.07 0.43 -0.01 0.24 -0.42 0.00 -0.25 12 6 -0.01 0.01 0.03 0.03 -0.03 -0.04 0.04 -0.04 -0.04 13 1 -0.09 0.11 -0.10 0.01 0.45 0.21 0.02 0.44 0.23 14 1 -0.08 0.06 -0.07 -0.43 0.01 0.24 -0.42 0.00 0.25 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 6 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 17 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 18 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 19 1 -0.04 0.04 0.02 0.00 0.02 0.01 0.05 -0.07 -0.03 20 1 -0.04 0.04 -0.02 0.00 -0.02 0.01 0.05 -0.07 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 50 51 A' A' A" Frequencies -- 1568.9640 1573.4279 1613.1508 Red. masses -- 2.6792 1.2377 3.8025 Frc consts -- 3.8858 1.8054 5.8301 IR Inten -- 18.6567 1.1520 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.08 0.02 -0.01 -0.02 0.21 -0.08 -0.09 2 1 0.00 -0.03 0.08 0.00 0.01 -0.02 -0.24 0.15 -0.10 3 6 0.09 -0.02 -0.18 -0.02 0.00 0.05 -0.21 0.07 0.12 4 1 -0.13 0.01 0.17 0.03 0.00 -0.04 0.09 0.00 -0.44 5 6 0.09 -0.02 0.18 -0.02 0.00 -0.05 0.21 -0.07 0.12 6 1 -0.13 0.01 -0.17 0.03 0.00 0.04 -0.09 0.00 -0.44 7 6 -0.09 0.03 -0.08 0.02 -0.01 0.02 -0.21 0.08 -0.09 8 1 0.00 -0.03 -0.08 0.00 0.01 0.02 0.24 -0.15 -0.10 9 6 -0.01 0.02 0.02 0.00 0.00 -0.01 0.03 -0.02 0.01 10 1 0.06 -0.31 0.01 -0.02 0.07 0.00 0.07 -0.21 0.00 11 1 0.26 -0.06 0.04 -0.06 0.01 0.00 0.13 -0.03 0.05 12 6 -0.01 0.02 -0.02 0.00 0.00 0.01 -0.03 0.02 0.01 13 1 0.06 -0.31 -0.01 -0.02 0.07 0.00 -0.07 0.21 0.00 14 1 0.26 -0.06 -0.04 -0.06 0.01 0.00 -0.13 0.03 0.05 15 6 -0.03 0.06 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.13 0.01 -0.01 -0.05 0.00 -0.01 0.00 17 6 -0.01 0.00 -0.13 0.01 -0.01 0.05 0.00 0.01 0.00 18 1 0.36 -0.24 0.00 0.57 -0.38 0.00 0.00 0.00 0.00 19 1 0.13 -0.08 -0.05 -0.04 0.04 0.02 0.02 0.02 -0.01 20 1 0.13 -0.08 0.05 -0.04 0.04 -0.02 -0.02 -0.02 -0.01 21 1 -0.13 -0.39 0.00 -0.19 -0.66 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A' A" A' Frequencies -- 2966.6350 3016.5023 3032.3296 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5605 5.6902 5.7450 IR Inten -- 203.6878 36.2159 76.5048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 9 6 0.00 0.00 0.00 -0.02 0.04 -0.03 0.02 -0.03 0.03 10 1 -0.01 0.00 0.00 0.36 0.09 0.13 -0.42 -0.10 -0.15 11 1 0.00 0.01 0.00 -0.15 -0.53 0.18 0.14 0.49 -0.16 12 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.02 -0.03 -0.03 13 1 -0.01 0.00 0.00 -0.36 -0.09 0.13 -0.42 -0.10 0.15 14 1 0.00 0.01 0.00 0.15 0.53 0.18 0.14 0.49 0.16 15 6 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.58 0.79 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A" A' A' Frequencies -- 3033.4198 3058.2857 3111.6131 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2509 IR Inten -- 3.7184 54.7709 40.9532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 10 1 0.54 0.11 0.21 0.49 0.10 0.19 0.00 0.00 0.00 11 1 0.08 0.36 -0.13 0.10 0.42 -0.15 0.00 0.00 0.00 12 6 0.05 0.04 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 13 1 -0.54 -0.11 0.21 0.49 0.10 -0.19 0.00 0.00 0.00 14 1 -0.08 -0.36 -0.13 0.10 0.42 0.15 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.11 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 -0.22 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3160.3555 3163.3316 3182.8157 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0174 2.4041 29.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 2 1 -0.03 -0.08 0.62 -0.03 -0.09 0.67 0.02 0.04 -0.31 3 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.04 -0.02 0.02 4 1 -0.24 0.13 -0.16 -0.16 0.08 -0.11 -0.49 0.26 -0.31 5 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.02 0.02 6 1 0.24 -0.13 -0.16 -0.16 0.08 0.11 0.49 -0.26 -0.31 7 6 0.00 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 8 1 0.03 0.08 0.62 -0.03 -0.09 -0.67 -0.02 -0.04 -0.31 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3198.6486 3240.2042 3259.5874 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9026 IR Inten -- 25.2829 0.3596 8.2342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.03 0.20 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.52 -0.27 0.34 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.52 -0.27 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.03 -0.20 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.02 -0.04 -0.04 0.02 -0.04 17 6 0.00 0.00 0.00 0.04 -0.02 -0.04 -0.04 0.02 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 1 0.00 0.00 0.00 0.52 -0.21 0.43 0.51 -0.20 0.44 20 1 0.00 0.00 0.00 -0.52 0.21 0.43 0.51 -0.20 -0.44 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.854431806.418781945.94444 X 0.02682 0.00000 0.99964 Y 0.99964 0.00000 -0.02682 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95349 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507889.3 (Joules/Mol) 121.38845 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.30 189.69 233.97 241.44 (Kelvin) 334.59 380.67 562.80 759.02 790.30 838.21 859.50 1008.57 1071.32 1123.97 1176.33 1177.49 1205.12 1222.08 1247.13 1332.11 1383.33 1383.72 1398.69 1450.49 1463.11 1474.67 1513.38 1542.84 1554.13 1599.02 1674.71 1708.77 1714.06 1724.83 1744.71 1775.34 1856.88 1877.61 1904.97 1971.54 2021.69 2100.05 2102.39 2134.52 2184.29 2214.28 2257.39 2263.81 2320.96 4268.32 4340.07 4362.84 4364.41 4400.19 4476.91 4547.04 4551.32 4579.36 4602.14 4661.93 4689.81 Zero-point correction= 0.193445 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158441 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.708 25.094 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.244 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.625 1.882 2.460 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 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 0.132529D-72 -72.877690 -167.807081 Total V=0 0.126055D+17 16.100560 37.072909 Vib (Bot) 0.278682D-86 -86.554891 -199.300003 Vib (Bot) 1 0.313203D+01 0.495825 1.141680 Vib (Bot) 2 0.183774D+01 0.264283 0.608535 Vib (Bot) 3 0.154555D+01 0.189084 0.435382 Vib (Bot) 4 0.124218D+01 0.094186 0.216871 Vib (Bot) 5 0.120178D+01 0.079825 0.183803 Vib (Bot) 6 0.845990D+00 -0.072635 -0.167248 Vib (Bot) 7 0.732454D+00 -0.135219 -0.311354 Vib (Bot) 8 0.458579D+00 -0.338586 -0.779623 Vib (Bot) 9 0.303851D+00 -0.517339 -1.191217 Vib (Bot) 10 0.285898D+00 -0.543788 -1.252119 Vib (Bot) 11 0.260882D+00 -0.583556 -1.343688 Vib (Bot) 12 0.250631D+00 -0.600966 -1.383775 Vib (V=0) 0.265068D+03 2.423358 5.579987 Vib (V=0) 1 0.367168D+01 0.564865 1.300651 Vib (V=0) 2 0.240454D+01 0.381032 0.877359 Vib (V=0) 3 0.212442D+01 0.327240 0.753498 Vib (V=0) 4 0.183904D+01 0.264590 0.609242 Vib (V=0) 5 0.180164D+01 0.255669 0.588699 Vib (V=0) 6 0.148270D+01 0.171053 0.393865 Vib (V=0) 7 0.138684D+01 0.142027 0.327029 Vib (V=0) 8 0.117845D+01 0.071311 0.164200 Vib (V=0) 9 0.108509D+01 0.035464 0.081659 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026928 0.062005 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645093D+06 5.809623 13.377150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000047 0.000000092 -0.000000567 2 1 0.000000294 0.000000030 -0.000000563 3 6 0.000001434 0.000000063 0.000000082 4 1 0.000001272 0.000000030 -0.000000067 5 6 0.000001434 -0.000000063 0.000000082 6 1 0.000001272 -0.000000030 -0.000000067 7 6 -0.000000047 -0.000000092 -0.000000567 8 1 0.000000294 -0.000000030 -0.000000563 9 6 -0.000000535 -0.000000352 -0.000001221 10 1 -0.000000814 -0.000000076 -0.000000836 11 1 -0.000000198 -0.000000019 -0.000001560 12 6 -0.000000535 0.000000352 -0.000001221 13 1 -0.000000814 0.000000076 -0.000000836 14 1 -0.000000198 0.000000019 -0.000001560 15 6 0.000001812 0.000000000 0.000008741 16 6 0.000003890 0.000001625 0.000001367 17 6 0.000003890 -0.000001625 0.000001367 18 1 0.000002006 0.000000000 0.000002404 19 1 -0.000001193 0.000000221 0.000000465 20 1 -0.000001193 -0.000000221 0.000000465 21 1 0.000000959 0.000000000 0.000003075 22 8 -0.000006491 -0.000002051 -0.000004210 23 8 -0.000006491 0.000002051 -0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008741 RMS 0.000002054 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C9H12O2|SB6014|03- Nov-2017|0||# opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connec tivity gfprint integral=grid=ultrafine pop=full||EX2_TSB3_ENDO||0,1|C, -3.2252190859,1.9884589517,0.0670012406|H,-3.3626248294,0.9095127626,0 .0144953043|C,-3.5477132758,2.6491258137,1.2381423602|H,-4.0144128285, 2.1094959027,2.0583414424|C,-3.5477187429,4.0605591078,1.2381521777|H, -4.014422476,4.6001739931,2.0583587669|C,-3.2252296712,4.7212447603,0. 0670202491|H,-3.3626437732,5.8001906153,0.0145293226|C,-2.2175779065,4 .133693245,-0.8991702916|H,-2.3889533108,4.5266357319,-1.9103752244|H, -1.2202487743,4.494743621,-0.6125146923|C,-2.217571873,2.5760317143,-0 .8991811262|H,-2.3889442332,2.1831019672,-1.9103915254|H,-1.2202399438 ,2.2149850768,-0.6125305498|C,-6.911962155,3.3548388571,-0.1172235644| C,-5.0498156849,4.0465555806,-1.1619379592|C,-5.0498103263,2.663151093 1,-1.1619475818|H,-7.8004372891,3.3548399801,-0.7734342007|H,-4.721997 3365,4.7010990848,-1.9578934707|H,-4.7219869073,2.0086212015,-1.957912 1988|H,-7.210884112,3.3548303824,0.9346892197|O,-6.1135213902,2.210826 4766,-0.3847653056|O,-6.1135302528,4.4988611448,-0.3847493906||Version =EM64W-G09RevD.01|State=1-A'|HF=-500.4905865|RMSD=9.028e-009|RMSF=2.05 4e-006|ZeroPoint=0.1934448|Thermal=0.2029317|Dipole=0.0622531,0.000003 2,-0.4251074|DipoleDeriv=0.1646288,-0.1541043,-0.042949,-0.0079188,0.1 16075,0.0164572,0.036232,-0.0081933,0.0083266,0.0276328,0.0108846,0.02 73114,-0.0154819,-0.1377494,0.0017168,0.0340512,0.0167841,0.0400857,-0 .1498291,0.206473,-0.1192533,-0.033744,-0.0098791,-0.0164659,-0.184192 7,-0.0268928,-0.0443924,0.0593492,-0.0515726,0.121429,-0.0195365,0.010 8314,0.063142,0.0559915,0.0594019,-0.0462021,-0.1498278,-0.2064724,-0. 1192563,0.0337455,-0.009881,0.0164654,-0.1841925,0.0268919,-0.0443917, 0.0593486,0.0515713,0.1214303,0.0195361,0.0108337,-0.0631403,0.0559922 ,-0.0594006,-0.0462038,0.1646275,0.1541053,-0.0429467,0.0079187,0.1160 763,-0.0164561,0.0362321,0.0081951,0.0083265,0.0276328,-0.0108837,0.02 73112,0.0154827,-0.1377491,-0.001719,0.0340516,-0.0167863,0.0400854,0. 0994203,0.0056883,0.0604681,0.0074188,-0.0026566,-0.0128618,-0.0213256 ,-0.1018988,0.1861048,0.0311605,0.0380769,-0.063817,0.0060848,-0.01962 07,0.0601502,0.0401086,0.1070392,-0.149271,-0.2007928,-0.114729,-0.005 1939,-0.0146145,0.0250382,-0.0148638,-0.0048355,0.0056082,0.0200173,0. 0994204,-0.0056883,0.0604679,-0.0074177,-0.0026583,0.0128597,-0.021326 5,0.101896,0.1861064,0.0311608,-0.0380757,-0.0638171,-0.006085,-0.0196 187,-0.0601489,0.0401094,-0.1070371,-0.1492734,-0.2007938,0.1147273,-0 .0051925,0.0146128,0.0250391,0.0148639,-0.0048353,-0.0056081,0.0200174 ,1.3271267,0.0000028,-0.0027317,0.0000043,0.6170826,0.0000008,-0.22559 5,0.,0.494676,0.7228755,-0.2548746,-0.0151619,-0.5371841,0.1342584,-0. 0451877,-0.4149332,0.0984128,0.0773399,0.7228694,0.2548794,-0.0151587, 0.5371944,0.1342653,0.0451884,-0.414925,-0.0984152,0.0773391,-0.308872 1,-0.0000007,-0.0793697,0.0000001,0.0166036,0.0000005,-0.1986993,0.,-0 .0929643,0.003596,0.0387914,0.0188795,-0.0000313,0.0616849,0.0384876,0 .0292817,0.0956531,-0.0345053,0.0035963,-0.0387921,0.0188793,0.0000304 ,0.0616864,-0.0384861,0.0292824,-0.0956515,-0.0345071,-0.0552851,-0.00 00004,0.0046539,-0.0000011,0.030637,0.0000012,0.1141114,0.0000016,-0.1 334278,-1.2395221,-0.0272025,0.0570087,-0.0319243,-0.5101499,-0.064435 8,0.5847076,0.1052914,-0.1916428,-1.2395226,0.0271961,0.0570086,0.0319 105,-0.5101489,0.0644318,0.5847088,-0.1052913,-0.1916434|Polar=113.241 1062,0.0000502,96.1860684,2.282672,0.0000148,95.3356125|PG=CS [SG(C1H2 ),X(C8H10O2)]|NImag=1||0.25081387,0.05478817,0.66700259,-0.21522836,0. 13435352,0.48529839,-0.04267623,-0.03656915,0.00848731,0.04103660,-0.0 4053457,-0.32769022,-0.01778882,0.04309560,0.34643489,0.00862348,-0.01 099109,-0.05134183,-0.01062236,0.01800434,0.05145324,-0.08472232,0.026 78779,0.08217362,0.00291172,-0.00222161,-0.00289041,0.23426990,0.04136 793,-0.17309306,-0.07634840,0.00559339,-0.01153378,-0.03096630,0.04380 546,0.65086555,0.10291031,-0.13323333,-0.28636390,0.00021148,0.0022583 4,0.00325712,-0.21278658,-0.00521548,0.64386833,0.00067655,-0.00392438 ,0.00769715,-0.00358843,0.00113568,-0.00245330,-0.08904964,-0.06772323 ,0.10063194,0.08520820,0.00940722,0.01075546,-0.01278416,0.00073535,0. 00085889,0.00072191,-0.06309522,-0.12677609,0.10227627,0.06683629,0.13 229069,0.01498090,0.01495197,-0.01427460,-0.00191617,0.00014061,0.0001 3746,0.09722121,0.10052879,-0.21305355,-0.10998345,-0.11100202,0.22284 478,0.00223636,0.00795702,-0.01273520,0.00664778,-0.00063233,0.0047085 6,-0.07120001,0.02161446,0.03179480,0.00136755,-0.01419080,-0.00105878 ,0.23427058,-0.01193990,-0.03520012,-0.06918526,0.00190962,0.00061412, -0.00073700,-0.02161310,-0.30418399,0.02860233,0.00455285,-0.01138000, -0.00021923,-0.04380573,0.65086473,0.00324381,-0.02560977,0.02378923,0 .00172684,-0.00325572,-0.00440922,0.03179472,-0.02860482,-0.10800310,0 .00000798,0.02626310,0.00356846,-0.21278723,0.00521393,0.64386848,0.00 564679,0.00051122,0.00261773,0.00032338,-0.00014482,0.00012002,0.00136 748,-0.00455275,0.00000812,-0.00222807,0.00035252,-0.00180086,-0.08905 065,0.06772212,0.10063367,0.08520924,-0.00065155,-0.00562858,0.0022587 2,0.00002867,-0.00064508,-0.00175415,0.01419091,-0.01137957,-0.0262633 1,-0.00035253,0.00126504,0.00028692,0.06309416,-0.12677226,-0.10227429 ,-0.06683513,0.13228657,0.00293437,0.00074938,0.00305885,0.00014799,0. 00010436,0.00017631,-0.00105859,0.00021902,0.00356810,-0.00180086,-0.0 0028692,-0.00017322,0.09722287,-0.10052684,-0.21305637,-0.10998524,0.1 1099991,0.22284787,-0.00926640,0.00183357,-0.01444177,-0.00002128,-0.0 0021443,0.00069185,0.00223633,0.01194015,0.00324378,0.00564679,0.00065 159,0.00293439,-0.08472179,-0.04136868,0.10290870,0.00067659,-0.009407 51,0.01498089,0.25081472,-0.00183340,-0.00522266,0.00705715,0.00192231 ,0.00045438,0.00072040,-0.00795656,-0.03520141,0.02560897,-0.00051117, -0.00562853,-0.00074947,-0.02678824,-0.17309650,0.13323570,0.00392419, 0.01075545,-0.01495151,-0.05478840,0.66700548,-0.01444174,-0.00705672, -0.04411596,0.00101842,0.00011668,-0.00074434,-0.01273585,0.06918434,0 .02379055,0.00261774,-0.00225882,0.00305881,0.08217266,0.07635061,-0.2 8636098,0.00769710,0.01278457,-0.01427463,-0.21522808,-0.13435266,0.48 529465,-0.00002127,-0.00192233,0.00101840,-0.00030422,0.00020459,-0.00 031936,0.00664779,-0.00190959,0.00172679,0.00032338,-0.00002867,0.0001 4799,0.00291175,-0.00559328,0.00021142,-0.00358842,-0.00073536,-0.0019 1618,-0.04267683,0.03657124,0.00848768,0.04103727,0.00021441,0.0004543 8,-0.00011666,-0.00020459,0.00000571,-0.00012444,0.00063231,0.00061406 ,0.00325581,0.00014483,-0.00064511,-0.00010437,0.00222176,-0.01153421, -0.00225854,-0.00113568,0.00085889,-0.00014061,0.04053666,-0.32769003, 0.01778504,-0.04309782,0.34643473,0.00069186,-0.00072038,-0.00074435,- 0.00031937,0.00012444,0.00004883,0.00470856,0.00073710,-0.00440916,0.0 0012001,0.00175414,0.00017634,-0.00289062,0.03096607,0.00325752,-0.002 45331,-0.00072192,0.00013745,0.00862395,0.01098731,-0.05134143,-0.0106 2282,-0.01800031,0.05145274,0.00273931,-0.02174176,0.00094744,-0.00312 744,-0.00108785,0.00282793,-0.00023850,-0.00120615,-0.00373777,-0.0008 3065,0.00021589,-0.00065902,-0.00339203,0.00469511,0.00405803,0.004789 86,0.00084745,-0.00008119,-0.11745629,0.03419500,0.06877519,-0.0007596 1,-0.00082215,0.00066999,0.52307936,-0.01094495,-0.01671249,0.01072969 ,0.00208272,0.00068702,0.00161217,-0.00058751,-0.00458183,-0.00483576, 0.00072100,-0.00027112,-0.00036671,-0.00953566,0.01843096,0.00196480,0 .00103690,-0.00088501,0.00376197,0.03136725,-0.10804764,-0.01823227,0. 02259494,-0.00828498,-0.01942463,0.02504146,0.45861841,-0.00359527,0.0 2060414,0.00708422,0.00391199,0.00115036,-0.00142725,-0.00258612,-0.00 699381,-0.00383560,-0.00035420,-0.00036141,0.00004983,0.02245083,-0.00 357314,-0.02590329,0.00480804,0.00327886,-0.00119344,0.05889439,-0.026 43863,-0.12069045,-0.00039574,0.00179156,0.00255424,0.03003419,-0.0341 6501,0.55334966,-0.00020163,-0.00074690,-0.00002343,-0.00015048,-0.000 10430,0.00001987,0.00015086,0.00022799,-0.00018853,0.00001388,-0.00003 961,-0.00004075,-0.00140434,0.00302625,0.00282688,-0.00074720,-0.00064 661,0.00091823,0.00130875,-0.01013656,0.02363004,0.00048216,-0.0000049 2,-0.00103389,-0.05607866,0.01479400,-0.04200819,0.06210713,0.00178949 ,-0.00324389,-0.00051451,-0.00061350,-0.00056876,0.00089208,-0.0000810 3,-0.00101721,-0.00065010,-0.00011534,0.00012104,0.00001428,0.00233326 ,0.00076277,-0.00184347,0.00048186,0.00029910,-0.00030793,-0.00431425, 0.00626257,-0.01044728,-0.00055220,0.00040260,0.00035075,0.01523068,-0 .08101184,0.08091350,-0.01740659,0.08834553,0.00066581,0.00009767,0.00 066241,-0.00028500,0.00003283,-0.00021748,-0.00027969,-0.00109318,0.00 049702,-0.00011298,0.00012107,-0.00005641,0.00182326,-0.00374217,-0.00 235433,0.00119008,0.00080369,-0.00050647,-0.00159063,0.00793305,-0.019 76071,0.00032885,-0.00041506,0.00061253,-0.04011123,0.08224324,-0.2622 1455,0.04204168,-0.08638896,0.28663721,0.00058810,0.00048127,0.0013152 4,-0.00013709,0.00007472,-0.00011127,0.00032753,-0.00226625,-0.0010389 9,-0.00012952,-0.00000408,-0.00004180,0.00087676,0.00359942,-0.0023284 2,0.00058840,0.00012214,0.00032141,-0.02242903,-0.00499081,0.00135478, 0.00034710,0.00047874,0.00015721,-0.25517433,-0.07681345,-0.06620803,- 0.00548884,-0.00129553,-0.00323199,0.27866895,0.00112156,-0.00324327,- 0.00274346,-0.00150186,-0.00017608,0.00045164,0.00032146,0.00097638,0. 00100171,-0.00001109,0.00005762,0.00010490,0.00053161,-0.00148259,0.00 095860,-0.00049958,-0.00008394,-0.00011718,0.01121031,0.00527850,0.001 66050,-0.00062592,0.00011153,0.00026157,-0.07202499,-0.07002626,-0.020 83649,0.01063237,0.00373853,0.00305657,0.07675071,0.08329569,0.0000735 1,0.00041936,-0.00116133,0.00011912,0.00001418,0.00012837,-0.00014580, 0.00054655,0.00100586,0.00009559,0.00002032,0.00004419,0.00075621,-0.0 0231326,0.00115891,-0.00097360,-0.00018693,-0.00033259,0.02263300,0.00 715327,0.00178205,-0.00066099,-0.00003078,0.00057213,-0.06279839,-0.02 119116,-0.06747711,-0.03002701,-0.00929926,-0.00971893,0.06804728,0.02 425028,0.07135863,-0.11745578,-0.03419603,0.06877458,-0.00075944,0.000 82220,0.00066985,-0.00339207,-0.00469534,0.00405798,0.00478988,-0.0008 4741,-0.00008117,-0.00023852,0.00120624,-0.00373779,-0.00083064,-0.000 21589,-0.00065903,0.00273905,0.02174190,0.00094782,-0.00312743,0.00108 778,0.00282796,-0.07261706,0.00426549,0.00170108,-0.00086136,0.0052582 2,-0.00040144,0.00158510,-0.02679028,0.00041772,0.52307974,-0.03136814 ,-0.10804877,0.01823298,-0.02259488,-0.00828539,0.01942448,0.00953518, 0.01843098,-0.00196415,-0.00103692,-0.00088493,-0.00376196,0.00058758, -0.00458198,0.00483573,-0.00072100,-0.00027113,0.00036670,0.01094515,- 0.01671180,-0.01073001,-0.00208280,0.00068705,-0.00161212,-0.00426483, -0.16116950,0.00286342,-0.00043720,-0.01170494,-0.00238504,0.00192135, -0.01572251,0.00181853,-0.02504137,0.45861707,0.05889375,0.02643926,-0 .12068983,-0.00039604,-0.00179172,0.00255448,0.02245093,0.00357393,-0. 02590327,0.00480805,-0.00327882,-0.00119354,-0.00258617,0.00699378,-0. 00383543,-0.00035421,0.00036140,0.00004984,-0.00359495,-0.02060450,0.0 0708379,0.00391197,-0.00115030,-0.00142729,0.00170104,-0.00286452,-0.0 8131675,0.00180932,0.02667643,0.00277159,-0.00008431,-0.00793969,-0.00 011856,0.03003358,0.03416393,0.55335061,0.00130863,0.01013620,0.023630 10,0.00048216,0.00000494,-0.00103389,-0.00140430,-0.00302631,0.0028268 2,-0.00074721,0.00064659,0.00091824,0.00015086,-0.00022798,-0.00018854 ,0.00001388,0.00003961,-0.00004075,-0.00020162,0.00074692,-0.00002342, -0.00015049,0.00010430,0.00001988,-0.00086133,0.00043726,0.00180953,0. 00139095,-0.00028885,0.00027437,0.00026997,-0.00062556,0.00033135,-0.0 5607843,-0.01479322,-0.04200777,0.06210686,0.00431423,0.00626265,0.010 44782,0.00055220,0.00040261,-0.00035076,-0.00233331,0.00076265,0.00184 354,-0.00048188,0.00029911,0.00030794,0.00008104,-0.00101724,0.0006500 7,0.00011534,0.00012104,-0.00001428,-0.00178948,-0.00324390,0.00051446 ,0.00061351,-0.00056874,-0.00089209,-0.00525813,-0.01170464,-0.0266766 2,0.00028884,0.00146270,-0.00020795,0.00017444,-0.00399706,-0.00060153 ,-0.01522993,-0.08100980,-0.08091131,0.01740580,0.08834340,-0.00159051 ,-0.00793270,-0.01976067,0.00032886,0.00041506,0.00061254,0.00182320,0 .00374222,-0.00235426,0.00119008,-0.00080367,-0.00050648,-0.00027970,0 .00109316,0.00049705,-0.00011297,-0.00012106,-0.00005641,0.00066578,-0 .00009772,0.00066242,-0.00028499,-0.00003284,-0.00021749,-0.00040153,0 .00238483,0.00277125,0.00027437,0.00020794,0.00234361,0.00069250,0.000 03123,0.00046483,-0.04011081,-0.08224103,-0.26221682,0.04204125,0.0863 8652,0.28663961,-0.02242899,0.00499057,0.00135486,0.00034710,-0.000478 74,0.00015720,0.00087679,-0.00359937,-0.00232847,0.00058840,-0.0001221 4,0.00032141,0.00032752,0.00226626,-0.00103895,-0.00012952,0.00000408, -0.00004180,0.00058811,-0.00048126,0.00131521,-0.00013710,-0.00007472, -0.00011126,0.00158490,-0.00192122,-0.00008440,0.00026997,-0.00017442, 0.00069250,0.00274538,-0.00084719,0.00039844,-0.25517548,0.07681294,-0 .06620712,-0.00548877,0.00129551,-0.00323195,0.27867013,-0.01121084,0. 00527858,-0.00166044,0.00062593,0.00011153,-0.00026158,-0.00053160,-0. 00148264,-0.00095866,0.00049959,-0.00008395,0.00011719,-0.00032146,0.0 0097641,-0.00100171,0.00001108,0.00005762,-0.00010490,-0.00112153,-0.0 0324331,0.00274344,0.00150186,-0.00017606,-0.00045164,0.02679041,-0.01 572241,0.00793947,0.00062559,-0.00399706,-0.00003129,0.00084720,0.0012 5325,-0.00012497,0.07202443,-0.07002569,0.02083594,-0.01063203,0.00373 837,-0.00305641,-0.07675014,0.08329517,0.02263290,-0.00715305,0.001781 93,-0.00066099,0.00003077,0.00057213,0.00075618,0.00231322,0.00115893, -0.00097359,0.00018693,-0.00033258,-0.00014580,-0.00054655,0.00100584, 0.00009559,-0.00002032,0.00004419,0.00007350,-0.00041939,-0.00116129,0 .00011914,-0.00001419,0.00012836,0.00041811,-0.00181874,-0.00011848,0. 00033135,0.00060148,0.00046484,0.00039845,0.00012497,0.00187580,-0.062 79755,0.02119064,-0.06747652,-0.03002723,0.00929922,-0.00971885,0.0680 4640,-0.02424959,0.07135795,-0.00251123,0.00032549,-0.00131577,0.00028 488,0.00000070,0.00005544,0.00015020,0.00219285,0.00120607,-0.00008094 ,-0.00009701,-0.00004987,0.00015021,-0.00219286,0.00120606,-0.00008094 ,0.00009701,-0.00004987,-0.00251125,-0.00032549,-0.00131577,0.00028488 ,-0.00000070,0.00005544,-0.00039818,-0.00014232,0.00063942,-0.00025941 ,0.00005617,-0.00031277,0.00034786,0.00001361,-0.00016261,-0.00039818, 0.00014230,0.00063943,-0.00025941,-0.00005617,-0.00031277,0.00034786,- 0.00001360,-0.00016262,0.59697271,-0.00317041,-0.00045316,-0.00026630, 0.00042985,-0.00035909,0.00011605,0.00019169,0.00000326,0.00363277,0.0 0027516,-0.00021716,0.00034886,-0.00019168,0.00000329,-0.00363276,-0.0 0027516,-0.00021715,-0.00034886,0.00317041,-0.00045314,0.00026629,-0.0 0042985,-0.00035909,-0.00011605,0.00033575,0.00044507,0.00072922,0.000 02681,-0.00013877,-0.00009370,0.00053328,-0.00030210,-0.00038250,-0.00 033575,0.00044508,-0.00072920,-0.00002681,-0.00013877,0.00009369,-0.00 053327,-0.00030211,0.00038250,0.00000112,0.36735661,-0.00106063,-0.000 25862,-0.00003666,0.00014506,-0.00006217,0.00009811,-0.00050219,0.0001 6525,-0.00002038,-0.00013979,0.00040102,-0.00029354,-0.00050219,-0.000 16526,-0.00002044,-0.00013979,-0.00040102,-0.00029356,-0.00106059,0.00 025860,-0.00003665,0.00014506,0.00006216,0.00009811,-0.00014145,-0.000 07187,-0.00060685,-0.00009661,-0.00012748,0.00028102,-0.00037033,0.000 13080,0.00025418,-0.00014146,0.00007188,-0.00060686,-0.00009662,0.0001 2747,0.00028103,-0.00037034,-0.00013081,0.00025419,-0.03247549,-0.0000 0219,0.66397621,0.00870351,0.00450193,0.02202829,-0.00122031,-0.000368 14,-0.00064009,0.00403081,-0.02852003,-0.00949816,-0.00090198,-0.00059 310,-0.00050940,0.00076603,0.03105087,-0.03097077,-0.00167096,0.000548 85,0.00013674,0.02874290,0.00620825,0.04698888,-0.00129889,0.00065102, -0.00071446,-0.01771937,-0.00206430,-0.00311955,-0.00014376,-0.0000526 4,-0.00209526,-0.00106311,0.00116101,0.00034007,-0.00291513,-0.0001224 4,-0.00141109,-0.00009793,-0.00010232,-0.00062569,-0.00044574,-0.00058 287,0.00026875,-0.03579802,-0.04483088,0.02948467,0.29992936,0.0308267 9,-0.00439627,0.05296646,-0.00211666,0.00017807,-0.00074678,0.00902662 ,-0.04485114,-0.02471330,-0.00236286,-0.00014599,-0.00174558,0.0051453 8,0.04103901,-0.03303006,-0.00262487,0.00023143,-0.00163000,0.03748805 ,-0.00984628,0.05548708,-0.00803900,-0.00175464,-0.00439916,-0.0055358 2,0.00067960,-0.00330761,0.00011131,-0.00011960,0.00027604,-0.00141563 ,0.00078203,0.00098089,-0.00587040,0.00050686,-0.00325957,0.00040462,0 .00007925,-0.00070642,-0.00243159,-0.00094744,0.00082644,-0.01753782,0 .00779305,0.01409748,0.00124648,0.69122320,0.00944706,0.00087858,0.015 56980,-0.00119730,0.00025405,-0.00040115,-0.00183012,-0.01822940,-0.01 696322,-0.00088226,-0.00033064,-0.00052063,-0.00292749,0.02917841,-0.0 2883167,-0.00165522,-0.00031467,-0.00140349,0.02555868,0.00465870,0.02 420514,-0.00181329,-0.00016815,-0.00057178,-0.00212961,0.00075930,-0.0 0105403,0.00287478,-0.00042624,-0.00025085,0.00075941,-0.00032837,-0.0 0030739,-0.00177776,0.00075014,-0.00135214,-0.00037953,-0.00039920,-0. 00009110,-0.00084319,-0.00043748,0.00012471,0.02527520,0.03320879,-0.0 1961537,-0.24429738,-0.18436145,0.40866124,0.02874324,-0.00620860,0.04 698922,-0.00129895,-0.00065100,-0.00071451,0.00076631,-0.03105075,-0.0 3097146,-0.00167097,-0.00054887,0.00013672,0.00403066,0.02852054,-0.00 949795,-0.00090200,0.00059310,-0.00050940,0.00870379,-0.00450214,0.022 02864,-0.00122033,0.00036814,-0.00064009,-0.00291517,0.00012243,-0.001 41111,-0.00009792,0.00010232,-0.00062570,-0.00044576,0.00058287,0.0002 6877,-0.01771942,0.00206420,-0.00311955,-0.00014376,0.00005267,-0.0020 9525,-0.00106311,-0.00116103,0.00034006,-0.03579850,0.04483013,0.02948 540,-0.05811918,-0.05258982,-0.00308847,0.29992938,-0.03748811,-0.0098 4578,-0.05548719,0.00803903,-0.00175464,0.00439913,-0.00514565,0.04103 867,0.03303079,0.00262488,0.00023142,0.00163003,-0.00902622,-0.0448515 9,0.02471284,0.00236286,-0.00014599,0.00174558,-0.03082682,-0.00439579 ,-0.05296657,0.00211666,0.00017808,0.00074678,0.00587039,0.00050687,0. 00325959,-0.00040462,0.00007923,0.00070641,0.00243160,-0.00094741,-0.0 0082645,0.00553571,0.00067963,0.00330761,-0.00011135,-0.00011960,-0.00 027605,0.00141561,0.00078204,-0.00098087,0.01753713,0.00779420,-0.0140 9687,0.05259209,-0.34536508,0.02215025,-0.00124611,0.69121805,0.025558 20,-0.00465898,0.02420430,-0.00181318,0.00016812,-0.00057172,-0.002927 33,-0.02917746,-0.02883162,-0.00165518,0.00031468,-0.00140346,-0.00183 038,0.01822900,-0.01696262,-0.00088223,0.00033063,-0.00052060,0.009446 64,-0.00087878,0.01556905,-0.00119727,-0.00025405,-0.00040115,-0.00177 767,-0.00075013,-0.00135211,-0.00037954,0.00039920,-0.00009109,-0.0008 4316,0.00043746,0.00012471,-0.00212953,-0.00075929,-0.00105400,0.00287 478,0.00042626,-0.00025085,0.00075943,0.00032839,-0.00030740,0.0252757 1,-0.03320822,-0.01961603,-0.00308757,-0.02215397,-0.07975987,-0.24429 883,0.18436349,0.40866637,0.00020247,-0.00032332,0.00091450,0.00002592 ,0.00001353,0.00000936,0.00022241,-0.00022963,-0.00018198,-0.00001853, 0.00003565,-0.00003193,0.00022241,0.00022964,-0.00018198,-0.00001853,- 0.00003565,-0.00003193,0.00020248,0.00032331,0.00091450,0.00002592,-0. 00001353,0.00000936,-0.00020178,-0.00006159,-0.00028260,0.00001817,-0. 00000982,0.00004237,-0.00022559,0.00007643,0.00007425,-0.00020178,0.00 006159,-0.00028260,0.00001817,0.00000982,0.00004237,-0.00022559,-0.000 07643,0.00007425,-0.19028187,0.00000018,-0.10749183,0.00114355,-0.0009 0705,-0.00133184,0.00114358,0.00090710,-0.00133188,0.21926592,0.000924 21,0.00011700,-0.00008317,-0.00011173,0.00005244,-0.00004621,-0.000129 22,0.00011134,-0.00081716,-0.00004202,0.00002470,-0.00000646,0.0001292 2,0.00011132,0.00081717,0.00004202,0.00002469,0.00000646,-0.00092421,0 .00011699,0.00008317,0.00011173,0.00005244,0.00004622,-0.00017386,-0.0 0012093,-0.00019685,-0.00002167,0.00002390,0.00001863,-0.00015096,0.00 007987,0.00009347,0.00017386,-0.00012093,0.00019685,0.00002167,0.00002 390,-0.00001863,0.00015096,0.00007988,-0.00009347,0.00000022,-0.045020 87,0.00000039,0.00482537,-0.00239551,-0.00713984,-0.00482531,-0.002395 62,0.00713981,-0.00000024,0.06205548,0.00054850,-0.00015403,0.00061550 ,-0.00004767,0.00003956,-0.00000862,-0.00008309,-0.00055693,-0.0004500 9,0.00002491,-0.00005985,0.00002009,-0.00008309,0.00055694,-0.00045007 ,0.00002491,0.00005985,0.00002009,0.00054849,0.00015403,0.00061550,-0. 00004767,-0.00003956,-0.00000862,-0.00004571,-0.00001981,-0.00009296,0 .00002131,-0.00000664,0.00004306,-0.00004877,0.00001601,0.00002769,-0. 00004571,0.00001981,-0.00009295,0.00002131,0.00000664,0.00004306,-0.00 004877,-0.00001601,0.00002768,-0.11280866,0.00000037,-0.16120450,-0.00 230513,0.00092400,-0.00027313,-0.00230519,-0.00092405,-0.00027304,0.12 225484,-0.00000015,0.15207715,-0.00257528,-0.00031875,-0.00626854,0.00 017759,-0.00003709,0.00022343,-0.00185619,0.00581859,0.00133835,0.0002 6036,0.00001126,0.00021144,-0.00091124,-0.00408195,0.00389371,0.000211 21,-0.00017311,0.00005649,-0.00649393,0.00159356,-0.01184315,0.0004039 5,-0.00028955,0.00014014,0.00073564,0.00069833,-0.00276659,-0.00042093 ,-0.00036275,0.00148944,0.00054705,-0.00035572,0.00055109,0.00076853,0 .00028393,0.00035929,-0.00019442,0.00001814,0.00003132,0.00011940,-0.0 0012637,-0.00008191,-0.00082261,0.00605853,0.00492675,-0.05165189,-0.0 3697268,0.07336539,0.00321361,-0.00880327,0.00118412,-0.00036669,-0.00 086964,0.00004662,0.07274305,-0.00107129,-0.00055291,-0.00164807,0.000 26611,-0.00005872,0.00015366,-0.00033213,0.00168238,-0.00003195,0.0001 1032,-0.00000998,0.00007684,-0.00061002,-0.00153816,0.00144357,0.00006 190,-0.00001376,-0.00001908,-0.00310966,0.00173077,-0.00423130,0.00027 675,0.00008523,-0.00004667,0.00023559,-0.00008612,-0.00015659,0.000403 56,0.00011202,0.00008599,0.00011634,-0.00006379,-0.00013800,0.00030697 ,-0.00010728,0.00021060,0.00005823,-0.00009188,-0.00005225,0.00010110, 0.00005770,-0.00013063,0.00186550,-0.00212148,-0.00202257,-0.04905717, -0.17054602,0.14425993,-0.00999632,-0.00642346,0.02100105,-0.00009805, -0.00018494,0.00008001,0.05507810,0.17008500,-0.00180140,-0.00038325,- 0.00517848,0.00006522,-0.00001527,0.00011600,-0.00158787,0.00507761,0. 00128286,0.00020013,-0.00002457,0.00018722,-0.00084892,-0.00458240,0.0 0416210,0.00034423,-0.00006677,0.00014235,-0.00697719,0.00118446,-0.01 237751,0.00029548,-0.00059467,0.00001362,0.00169433,0.00035438,0.00029 408,-0.00056837,-0.00005770,0.00091707,0.00031554,-0.00026823,0.000384 56,0.00052669,0.00041197,0.00030335,-0.00002142,0.00000797,0.00023136, 0.00016760,-0.00002189,0.00003511,-0.00163447,-0.00115469,-0.00236355, 0.08983782,0.15386371,-0.19545512,-0.00292708,-0.01001262,0.00787658,- 0.00008424,-0.00059846,0.00030639,-0.08488511,-0.14755658,0.20652237,- 0.00649394,-0.00159346,-0.01184320,0.00040395,0.00028955,0.00014014,-0 .00091128,0.00408190,0.00389378,0.00021121,0.00017311,0.00005649,-0.00 185615,-0.00581864,0.00133827,0.00026036,-0.00001126,0.00021144,-0.002 57529,0.00031882,-0.00626855,0.00017760,0.00003709,0.00022343,0.000768 54,-0.00028393,0.00035929,-0.00019442,-0.00001814,0.00003132,0.0001194 0,0.00012637,-0.00008191,0.00073565,-0.00069828,-0.00276660,-0.0004209 3,0.00036273,0.00148944,0.00054705,0.00035572,0.00055109,-0.00082254,- 0.00605859,0.00492665,0.00321347,0.00880333,0.00118440,-0.05165256,0.0 3697258,0.07336702,-0.00036670,0.00086964,0.00004664,-0.00130286,-0.00 027976,-0.00098799,0.07274390,0.00310969,0.00173074,0.00423140,-0.0002 7675,0.00008522,0.00004667,0.00061004,-0.00153816,-0.00144362,-0.00006 190,-0.00001376,0.00001908,0.00033212,0.00168241,0.00003196,-0.0001103 2,-0.00000998,-0.00007684,0.00107130,-0.00055292,0.00164809,-0.0002661 1,-0.00005872,-0.00015366,-0.00030697,-0.00010727,-0.00021060,-0.00005 823,-0.00009188,0.00005224,-0.00010110,0.00005769,0.00013063,-0.000235 61,-0.00008613,0.00015657,-0.00040356,0.00011202,-0.00008599,-0.000116 34,-0.00006379,0.00013800,-0.00186547,-0.00212159,0.00202261,0.0099964 4,-0.00642316,-0.02100124,0.04905684,-0.17054120,-0.14425902,0.0000980 5,-0.00018494,-0.00008001,0.00027976,-0.00014694,0.00082575,-0.0550776 7,0.17008005,-0.00697714,-0.00118432,-0.01237747,0.00029547,0.00059467 ,0.00001363,-0.00084895,0.00458231,0.00416215,0.00034423,0.00006677,0. 00014235,-0.00158783,-0.00507761,0.00128279,0.00020013,0.00002457,0.00 018722,-0.00180139,0.00038330,-0.00517845,0.00006522,0.00001527,0.0001 1600,0.00052669,-0.00041197,0.00030334,-0.00002142,-0.00000797,0.00023 136,0.00016760,0.00002189,0.00003511,0.00169433,-0.00035437,0.00029408 ,-0.00056837,0.00005769,0.00091707,0.00031554,0.00026823,0.00038457,-0 .00163451,0.00115468,-0.00236350,-0.00292701,0.01001239,0.00787642,0.0 8983969,-0.15386266,-0.19545927,-0.00008424,0.00059845,0.00030639,-0.0 0098798,-0.00082575,-0.00074128,-0.08488702,0.14755541,0.20652648,0.00 014663,0.00002549,0.00018918,-0.00000234,-0.00001410,0.00000321,0.0000 9112,-0.00001824,-0.00005410,-0.00004841,0.00012906,-0.00012957,0.0000 9112,0.00001824,-0.00005410,-0.00004841,-0.00012906,-0.00012957,0.0001 4663,-0.00002549,0.00018918,-0.00000234,0.00001410,0.00000321,-0.00003 834,0.00000231,-0.00000898,0.00003196,0.00001599,-0.00003656,-0.000043 53,0.00001400,-0.00001272,-0.00003834,-0.00000231,-0.00000898,0.000031 96,-0.00001599,-0.00003656,-0.00004353,-0.00001400,-0.00001272,-0.0677 5639,-0.00000040,0.04698017,0.00024561,-0.00304856,0.00178016,0.000245 62,0.00304858,0.00178022,0.00872837,0.00000018,-0.02450607,-0.00094013 ,0.00037243,0.00069136,-0.00094014,-0.00037246,0.00069136,0.07965685,0 .00009009,-0.00003675,0.00012460,-0.00002050,0.00003123,-0.00002891,0. 00003831,0.00004489,-0.00034472,-0.00000122,-0.00000905,0.00003447,-0. 00003831,0.00004488,0.00034472,0.00000122,-0.00000905,-0.00003447,-0.0 0009009,-0.00003675,-0.00012460,0.00002050,0.00003123,0.00002891,0.000 00731,-0.00004435,0.00003837,0.00000625,0.00002157,-0.00005292,-0.0000 0725,0.00002702,-0.00001767,-0.00000731,-0.00004435,-0.00003837,-0.000 00625,0.00002157,0.00005292,0.00000725,0.00002702,0.00001767,-0.000000 47,-0.04937025,0.00000199,0.00345408,-0.00557849,0.00222280,-0.0034540 0,-0.00557844,-0.00222287,-0.00000002,0.00647539,0.00000008,-0.0014486 6,0.00076219,0.00085167,0.00144864,0.00076221,-0.00085166,0.00000057,0 .05902190,-0.00004621,0.00008640,-0.00009154,0.00001909,-0.00000266,-0 .00000057,-0.00006968,-0.00001688,0.00007874,0.00002744,-0.00005211,0. 00003917,-0.00006968,0.00001688,0.00007874,0.00002744,0.00005211,0.000 03917,-0.00004622,-0.00008640,-0.00009154,0.00001909,0.00000266,-0.000 00057,-0.00000058,0.00000795,0.00007801,-0.00002690,-0.00000324,-0.000 00930,0.00005793,-0.00001194,-0.00001455,-0.00000058,-0.00000795,0.000 07801,-0.00002690,0.00000324,-0.00000929,0.00005793,0.00001194,-0.0000 1455,0.05796330,0.00000203,-0.30886444,-0.00270898,0.00147586,0.000513 29,-0.00270902,-0.00147597,0.00051324,0.00344326,0.00000019,-0.0183418 0,0.00028122,-0.00004219,-0.00007573,0.00028124,0.00004220,-0.00007575 ,-0.07002018,-0.00000210,0.32242859,-0.01335697,-0.00411857,-0.0033883 5,0.00068222,0.00051854,0.00052752,-0.00237477,0.00709315,0.00803990,0 .00020533,-0.00007935,-0.00043548,0.00109984,-0.00506178,-0.00110413,0 .00000282,-0.00045171,-0.00019054,-0.00009546,0.00067551,-0.00289303,- 0.00003708,-0.00032894,0.00000733,0.00054014,0.00080823,0.00024463,0.0 0017784,-0.00019211,0.00008326,-0.00002495,-0.00020159,-0.00028246,-0. 00242903,0.00161740,-0.00203258,0.00009730,-0.00020918,0.00042029,-0.0 0184984,-0.00094151,0.00103908,-0.13037991,0.05254966,0.01424811,-0.03 144395,-0.02200862,0.03147229,-0.14228425,-0.07041034,0.09243495,-0.01 965638,0.03573875,0.00941923,0.00469404,-0.00066751,0.00099790,-0.0163 3835,-0.00596932,0.00718770,-0.00975707,0.02032356,0.00677366,0.339867 00,0.00433144,0.00165901,0.00282336,-0.00141690,0.00084464,-0.00060226 ,0.00090139,-0.00240246,-0.00253314,-0.00046724,0.00011766,-0.00066387 ,0.00201417,0.00351121,-0.00149422,-0.00019118,0.00004402,-0.00005779, 0.00207214,0.00010749,0.00459929,-0.00014574,0.00031101,-0.00006694,-0 .00054497,-0.00021687,-0.00038654,0.00004654,0.00000965,-0.00011640,-0 .00038545,0.00019233,0.00014460,0.00049756,-0.00037467,-0.00073485,0.0 0018231,0.00025274,0.00090076,0.00010068,0.00019456,0.00045957,0.03529 221,-0.14113257,0.00246489,-0.02257632,-0.04234032,0.01398071,-0.03263 518,-0.10780421,0.01916558,0.01779176,-0.00946264,0.00138114,0.0000740 6,-0.00395771,-0.00266987,0.01607425,0.01138785,-0.00542910,0.00702326 ,-0.00328147,-0.00504469,-0.01836191,0.35301055,-0.00277380,-0.0006542 8,-0.00265895,0.00055691,-0.00057770,-0.00000131,-0.00220389,0.0052053 8,0.00092325,0.00023565,-0.00069613,0.00125172,0.00160777,-0.00132696, 0.00659519,0.00035470,0.00018708,0.00028759,-0.00368935,-0.00141022,-0 .00326905,0.00022431,-0.00004568,-0.00004475,0.00050581,0.00037224,0.0 0015675,-0.00005184,0.00003853,0.00001326,0.00035738,-0.00013200,0.000 07678,-0.00027461,0.00003798,0.00064148,-0.00028136,0.00001340,-0.0002 9485,0.00036235,0.00013078,-0.00016334,0.01995981,-0.00285116,-0.07465 025,0.03783438,0.02947245,-0.01163299,0.07799018,0.04032938,-0.0984658 5,-0.00823090,0.00557622,0.01354663,0.00028488,0.00047386,0.00148756,0 .01844975,0.01088429,-0.00807084,0.02135118,-0.02753095,0.00187111,-0. 15418330,-0.04180787,0.16606664,-0.00009544,-0.00067547,-0.00289300,-0 .00003709,0.00032893,0.00000734,0.00109981,0.00506178,-0.00110407,0.00 000282,0.00045171,-0.00019053,-0.00237470,-0.00709326,0.00803978,0.000 20533,0.00007936,-0.00043549,-0.01335697,0.00411850,-0.00338827,0.0006 8221,-0.00051855,0.00052751,-0.00242902,-0.00161739,-0.00203261,0.0000 9730,0.00020917,0.00042030,-0.00184985,0.00094148,0.00103909,0.0005401 4,-0.00080822,0.00024461,0.00017784,0.00019211,0.00008327,-0.00002495, 0.00020160,-0.00028245,-0.13037923,-0.05254978,0.01424740,-0.14228505, 0.07040879,0.09243608,-0.03144429,0.02200827,0.03147271,-0.01965596,-0 .03573896,0.00941875,-0.01633828,0.00596901,0.00718774,0.00469404,0.00 066756,0.00099789,-0.00975686,-0.02032371,0.00677334,0.02266148,-0.009 67689,-0.00838601,0.33986672,-0.00207209,0.00010752,-0.00459926,0.0001 4573,0.00031101,0.00006695,-0.00201421,0.00351120,0.00149416,0.0001911 8,0.00004403,0.00005779,-0.00090136,-0.00240249,0.00253316,0.00046724, 0.00011765,0.00066385,-0.00433152,0.00165904,-0.00282333,0.00141689,0. 00084463,0.00060227,-0.00049757,-0.00037470,0.00073482,-0.00018231,0.0 0025275,-0.00090075,-0.00010071,0.00019458,-0.00045955,0.00054496,-0.0 0021687,0.00038654,-0.00004654,0.00000965,0.00011640,0.00038544,0.0001 9233,-0.00014460,-0.03529241,-0.14113326,-0.00246571,0.03263382,-0.107 80258,-0.01916499,0.02257588,-0.04233937,-0.01398089,-0.01779173,-0.00 946296,-0.00138138,-0.01607473,0.01138785,0.00542943,-0.00007399,-0.00 395774,0.00266980,-0.00702360,-0.00328214,0.00504467,0.00967765,-0.060 66978,-0.01568864,0.01836396,0.35300967,-0.00368939,0.00141024,-0.0032 6909,0.00022431,0.00004569,-0.00004475,0.00160773,0.00132693,0.0065952 3,0.00035471,-0.00018708,0.00028759,-0.00220386,-0.00520544,0.00092321 ,0.00023565,0.00069611,0.00125174,-0.00277387,0.00065432,-0.00265898,0 .00055692,0.00057772,-0.00000129,-0.00027461,-0.00003800,0.00064149,-0 .00028136,-0.00001340,-0.00029486,0.00036235,-0.00013077,-0.00016335,0 .00050583,-0.00037224,0.00015675,-0.00005184,-0.00003853,0.00001326,0. 00035739,0.00013201,0.00007678,0.01995930,0.00285039,-0.07465025,0.077 99094,-0.04032891,-0.09846667,0.03783492,-0.02947259,-0.01163359,-0.00 823110,-0.00557661,0.01354654,0.01844961,-0.01088387,-0.00807092,0.000 28488,-0.00047394,0.00148759,0.02135087,0.02753104,0.00187156,-0.00838 600,0.01568764,0.00633420,-0.15418337,0.04180928,0.16606781||0.0000000 5,-0.00000009,0.00000057,-0.00000029,-0.00000003,0.00000056,-0.0000014 3,-0.00000006,-0.00000008,-0.00000127,-0.00000003,0.00000007,-0.000001 43,0.00000006,-0.00000008,-0.00000127,0.00000003,0.00000007,0.00000005 ,0.00000009,0.00000057,-0.00000029,0.00000003,0.00000056,0.00000054,0. 00000035,0.00000122,0.00000081,0.00000008,0.00000084,0.00000020,0.0000 0002,0.00000156,0.00000054,-0.00000035,0.00000122,0.00000081,-0.000000 08,0.00000084,0.00000020,-0.00000002,0.00000156,-0.00000181,0.,-0.0000 0874,-0.00000389,-0.00000162,-0.00000137,-0.00000389,0.00000162,-0.000 00137,-0.00000201,0.,-0.00000240,0.00000119,-0.00000022,-0.00000046,0. 00000119,0.00000022,-0.00000046,-0.00000096,0.,-0.00000307,0.00000649, 0.00000205,0.00000421,0.00000649,-0.00000205,0.00000421|||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 1 hours 20 minutes 2.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:22:33 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" ------------- EX2_TSB3_ENDO ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2252190859,1.9884589517,0.0670012406 H,0,-3.3626248294,0.9095127626,0.0144953043 C,0,-3.5477132758,2.6491258137,1.2381423602 H,0,-4.0144128285,2.1094959027,2.0583414424 C,0,-3.5477187429,4.0605591078,1.2381521777 H,0,-4.014422476,4.6001739931,2.0583587669 C,0,-3.2252296712,4.7212447603,0.0670202491 H,0,-3.3626437732,5.8001906153,0.0145293226 C,0,-2.2175779065,4.133693245,-0.8991702916 H,0,-2.3889533108,4.5266357319,-1.9103752244 H,0,-1.2202487743,4.494743621,-0.6125146923 C,0,-2.217571873,2.5760317143,-0.8991811262 H,0,-2.3889442332,2.1831019672,-1.9103915254 H,0,-1.2202399438,2.2149850768,-0.6125305498 C,0,-6.911962155,3.3548388571,-0.1172235644 C,0,-5.0498156849,4.0465555806,-1.1619379592 C,0,-5.0498103263,2.6631510931,-1.1619475818 H,0,-7.8004372891,3.3548399801,-0.7734342007 H,0,-4.7219973365,4.7010990848,-1.9578934707 H,0,-4.7219869073,2.0086212015,-1.9579121988 H,0,-7.210884112,3.3548303824,0.9346892197 O,0,-6.1135213902,2.2108264766,-0.3847653056 O,0,-6.1135302528,4.4988611448,-0.3847493906 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.301 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.301 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0003 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.9486 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 99.4808 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 120.6692 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.3148 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.1914 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.1309 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.5413 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.762 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.762 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.5413 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.1309 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.0003 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.6692 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 97.3148 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.9486 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 99.4808 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 94.1914 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.1646 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.0582 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8254 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3238 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9627 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1843 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 112.8254 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.1646 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 108.0582 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9627 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1843 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3238 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5853 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.8913 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.8913 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.5607 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.5607 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2894 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 107.0505 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 88.5826 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 102.2593 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2479 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9496 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4647 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 107.0505 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 88.5826 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 102.2593 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2479 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9496 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4647 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8314 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8314 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -5.4551 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -171.1565 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -161.0127 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 33.2858 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 99.6762 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -66.0253 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 172.1936 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 47.5784 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -66.9944 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -31.5392 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -156.1544 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 89.2729 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 69.5234 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -55.0917 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -169.6645 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 178.2275 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -53.0391 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 63.7565 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 57.0964 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -174.1703 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) -57.3747 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -64.5754 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,20) 64.1579 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,22) -179.0464 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 165.7556 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -165.7556 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 171.1565 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -33.2858 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 66.0253 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 5.4551 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 161.0127 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -99.6762 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 156.1544 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -89.2729 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 31.5392 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -47.5784 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 66.9944 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -172.1936 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) 55.0917 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 169.6645 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,12) -69.5234 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -57.0964 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) 174.1703 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) 57.3747 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -178.2275 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) 53.0391 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) -63.7565 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 64.5754 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -64.1579 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,23) 179.0464 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 124.1778 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -120.1677 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.1778 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 115.6545 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 120.1677 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -115.6545 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.1225 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -136.1843 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -17.3211 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.1225 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 136.1843 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 17.3211 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) -101.5777 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) 109.8846 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 101.5777 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -148.5378 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -109.8846 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 148.5378 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) -123.8246 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -10.7546 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 141.5929 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 123.8246 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 10.7546 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -141.5929 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225219 1.988459 0.067001 2 1 0 -3.362625 0.909513 0.014495 3 6 0 -3.547713 2.649126 1.238142 4 1 0 -4.014413 2.109496 2.058341 5 6 0 -3.547719 4.060559 1.238152 6 1 0 -4.014422 4.600174 2.058359 7 6 0 -3.225230 4.721245 0.067020 8 1 0 -3.362644 5.800191 0.014529 9 6 0 -2.217578 4.133693 -0.899170 10 1 0 -2.388953 4.526636 -1.910375 11 1 0 -1.220249 4.494744 -0.612515 12 6 0 -2.217572 2.576032 -0.899181 13 1 0 -2.388944 2.183102 -1.910392 14 1 0 -1.220240 2.214985 -0.612531 15 6 0 -6.911962 3.354839 -0.117224 16 6 0 -5.049816 4.046556 -1.161938 17 6 0 -5.049810 2.663151 -1.161948 18 1 0 -7.800437 3.354840 -0.773434 19 1 0 -4.721997 4.701099 -1.957893 20 1 0 -4.721987 2.008621 -1.957912 21 1 0 -7.210884 3.354830 0.934689 22 8 0 -6.113521 2.210826 -0.384765 23 8 0 -6.113530 4.498861 -0.384749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382771 2.134906 0.000000 4 H 2.145440 2.458067 1.087077 0.000000 5 C 2.401916 3.385364 1.411433 2.167294 0.000000 6 H 3.377781 4.268864 2.167294 2.490678 1.087077 7 C 2.732786 3.814569 2.401916 3.377781 1.382771 8 H 3.814569 4.890678 3.385364 4.268864 2.134906 9 C 2.559464 3.541364 2.922551 4.009098 2.518486 10 H 3.324410 4.211501 3.844598 4.922946 3.387210 11 H 3.280718 4.223363 3.499761 4.542052 3.005096 12 C 1.514630 2.218837 2.518486 3.491881 2.922551 13 H 2.155765 2.505049 3.387210 4.289336 3.844598 14 H 2.129089 2.585968 3.005096 3.866793 3.499761 15 C 3.936116 4.312165 3.695026 3.831417 3.695026 16 C 3.012508 3.751219 3.157453 3.898007 2.831417 17 C 2.301012 2.702935 2.831417 3.427659 3.157453 18 H 4.848294 5.127830 4.757114 4.889153 4.757114 19 H 3.701211 4.484901 3.975447 4.831897 3.464669 20 H 2.518133 2.635583 3.464669 4.079354 3.975447 21 H 4.301788 4.651391 3.742850 3.609831 3.742850 22 O 2.931865 3.069244 3.067459 3.222622 3.555097 23 O 3.853380 4.539857 3.555097 4.010493 3.067459 6 7 8 9 10 6 H 0.000000 7 C 2.145440 0.000000 8 H 2.458067 1.088927 0.000000 9 C 3.491881 1.514630 2.218837 0.000000 10 H 4.289336 2.155765 2.505049 1.098321 0.000000 11 H 3.866793 2.129089 2.585968 1.098724 1.746805 12 C 4.009098 2.559464 3.541364 1.557662 2.203802 13 H 4.922946 3.324410 4.211501 2.203802 2.343534 14 H 4.542052 3.280718 4.223363 2.181350 2.897244 15 C 3.831417 3.936116 4.312165 4.822375 5.004609 16 C 3.427659 2.301012 2.702935 2.845736 2.805499 17 C 3.898007 3.012508 3.751219 3.202044 3.333599 18 H 4.889153 4.848294 5.127830 5.638328 5.652424 19 H 4.079354 2.518133 2.635583 2.777582 2.340041 20 H 4.831897 3.701211 4.484901 3.450932 3.433031 21 H 3.609831 4.301788 4.651391 5.376130 5.720012 22 O 4.010493 3.853380 4.539857 4.374975 4.643583 23 O 3.222622 2.931865 3.069244 3.946697 4.025019 11 12 13 14 15 11 H 0.000000 12 C 2.181350 0.000000 13 H 2.897244 1.098321 0.000000 14 H 2.279759 1.098724 1.746805 0.000000 15 C 5.825830 4.822375 5.004609 5.825830 0.000000 16 C 3.894653 3.202044 3.333599 4.280438 2.244435 17 C 4.280438 2.845736 2.805499 3.894653 2.244435 18 H 6.680131 5.638328 5.652424 6.680131 1.104536 19 H 3.756976 3.450932 3.433031 4.500341 3.161713 20 H 4.500341 2.777582 2.340041 3.756976 3.161713 21 H 6.291340 5.376130 5.720012 6.291340 1.093561 22 O 5.404837 3.946697 4.025019 4.898581 1.420511 23 O 4.898581 4.374975 4.643583 5.404837 1.420511 16 17 18 19 20 16 C 0.000000 17 C 1.383404 0.000000 18 H 2.862748 2.862748 0.000000 19 H 1.081405 2.212289 3.562604 0.000000 20 H 2.212289 1.081405 3.562604 2.692478 0.000000 21 H 3.089425 3.089425 1.807003 4.046484 4.046484 22 O 2.259506 1.392872 2.074974 3.257688 2.109987 23 O 1.392872 2.259506 2.074974 2.109987 3.257688 21 22 23 21 H 0.000000 22 O 2.062501 0.000000 23 O 2.062501 2.288035 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286932 -1.102857 -1.366393 2 1 0 -0.238347 -0.964015 -2.445339 3 6 0 -1.466733 -0.813666 -0.705717 4 1 0 -2.299826 -0.370384 -1.245339 5 6 0 -1.466733 -0.813666 0.705717 6 1 0 -2.299826 -0.370384 1.245339 7 6 0 -0.286932 -1.102857 1.366393 8 1 0 -0.238347 -0.964015 2.445339 9 6 0 0.707408 -2.082735 0.778831 10 1 0 1.713356 -1.882788 1.171767 11 1 0 0.449119 -3.087785 1.139879 12 6 0 0.707408 -2.082735 -0.778831 13 1 0 1.713356 -1.882788 -1.171767 14 1 0 0.449119 -3.087785 -1.139879 15 6 0 -0.207197 2.587620 0.000000 16 6 0 0.889848 0.755810 0.691702 17 6 0 0.889848 0.755810 -0.691702 18 1 0 0.423585 3.494326 0.000000 19 1 0 1.694774 0.450665 1.346239 20 1 0 1.694774 0.450665 -1.346239 21 1 0 -1.267154 2.856627 0.000000 22 8 0 0.082845 1.797082 -1.144017 23 8 0 0.082845 1.797082 1.144017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534909 0.9990713 0.9274372 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.542223241076 -2.084096852130 -2.582108379142 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 -0.542223241076 -2.084096852130 -2.582108379142 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 -0.542223241076 -2.084096852130 -2.582108379142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.542223241076 -2.084096852130 -2.582108379142 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.450410328959 -1.821723906291 -4.621020873028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.450410328959 -1.821723906291 -4.621020873028 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.771724128536 -1.537606226980 -1.333611190467 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.771724128536 -1.537606226980 -1.333611190467 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.771724128536 -1.537606226980 -1.333611190467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.771724128536 -1.537606226980 -1.333611190467 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -4.346041450156 -0.699923594019 -2.353349738108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -4.346041450156 -0.699923594019 -2.353349738108 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.771724128536 -1.537606226980 1.333611190467 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -2.771724128536 -1.537606226980 1.333611190467 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -2.771724128536 -1.537606226980 1.333611190467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.771724128536 -1.537606226980 1.333611190467 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.346041450156 -0.699923594019 2.353349738108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -4.346041450156 -0.699923594019 2.353349738108 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -0.542223241076 -2.084096852130 2.582108379142 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -0.542223241076 -2.084096852130 2.582108379142 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -0.542223241076 -2.084096852130 2.582108379142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -0.542223241076 -2.084096852130 2.582108379142 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.450410328959 -1.821723906291 4.621020873028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.450410328959 -1.821723906291 4.621020873028 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.336806985338 -3.935798769040 1.471776850348 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.336806985338 -3.935798769040 1.471776850348 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.336806985338 -3.935798769040 1.471776850348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.336806985338 -3.935798769040 1.471776850348 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.237772964423 -3.557953554124 2.214318499289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.237772964423 -3.557953554124 2.214318499289 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.848711157518 -5.835067429729 2.154059648893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.848711157518 -5.835067429729 2.154059648893 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.336806985338 -3.935798769040 -1.471776850348 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 C12 Shell 34 SP 3 bf 89 - 92 1.336806985338 -3.935798769040 -1.471776850348 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 C12 Shell 35 SP 1 bf 93 - 96 1.336806985338 -3.935798769040 -1.471776850348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.336806985338 -3.935798769040 -1.471776850348 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.237772964423 -3.557953554124 -2.214318499289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.237772964423 -3.557953554124 -2.214318499289 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.848711157518 -5.835067429729 -2.154059648893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.848711157518 -5.835067429729 -2.154059648893 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.391545202814 4.889893848168 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.391545202814 4.889893848168 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.391545202814 4.889893848168 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.391545202814 4.889893848168 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.681568438731 1.428272977544 1.307127806172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.681568438731 1.428272977544 1.307127806172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.681568438731 1.428272977544 1.307127806172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.681568438731 1.428272977544 1.307127806172 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.681568438731 1.428272977544 -1.307127806172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.681568438731 1.428272977544 -1.307127806172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.681568438731 1.428272977544 -1.307127806172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.681568438731 1.428272977544 -1.307127806172 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.800459530411 6.603318925496 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 0.800459530411 6.603318925496 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 3.202658273424 0.851634038292 2.544022909227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 3.202658273424 0.851634038292 2.544022909227 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 3.202658273424 0.851634038292 -2.544022909227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 3.202658273424 0.851634038292 -2.544022909227 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -2.394574688156 5.398243631358 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -2.394574688156 5.398243631358 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 0.156554280540 3.395993105822 -2.161879452753 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 0.156554280540 3.395993105822 -2.161879452753 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 0.156554280540 3.395993105822 -2.161879452753 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 0.156554280540 3.395993105822 -2.161879452753 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 0.156554280540 3.395993105822 2.161879452753 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 0.156554280540 3.395993105822 2.161879452753 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 0.156554280540 3.395993105822 2.161879452753 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 0.156554280540 3.395993105822 2.161879452753 0.8000000000D+00 0.1000000000D+01 There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 649.1503624429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 7.68D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSB3_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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") Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. 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) = -500.490586528 A.U. after 1 cycles NFock= 1 Conv=0.94D-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 symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 1.28D+02 6.26D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 3.93D+01 1.38D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 7.62D-01 9.11D-02. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 5.98D-03 1.12D-02. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 2.70D-05 6.48D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 4.62D-08 2.41D-05. 11 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 5.12D-11 9.31D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 5.43D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 266 with 42 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14569 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60596 0.62646 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69175 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88234 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01132 Alpha virt. eigenvalues -- 1.05345 1.07619 1.12038 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19961 1.20300 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31428 1.32936 1.39989 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48671 1.53313 1.56400 1.58412 Alpha virt. eigenvalues -- 1.62898 1.64408 1.67975 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85800 1.87086 1.89386 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01324 2.01548 2.02323 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09881 2.11355 2.18113 2.18362 2.23788 Alpha virt. eigenvalues -- 2.26191 2.27835 2.27967 2.31631 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44861 2.45990 2.46404 Alpha virt. eigenvalues -- 2.48233 2.51091 2.55033 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69190 2.70154 2.75480 Alpha virt. eigenvalues -- 2.76750 2.80348 2.88873 2.89681 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01179 4.12438 4.12774 Alpha virt. eigenvalues -- 4.22310 4.28840 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 1 1 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00010 -0.00009 0.00008 -0.00040 0.00093 3 2PX -0.00002 -0.00003 -0.00002 0.00002 -0.00005 4 2PY 0.00003 0.00004 0.00004 -0.00006 0.00005 5 2PZ 0.00000 -0.00001 0.00004 -0.00007 0.00013 6 3S 0.00088 0.00056 -0.00054 0.00143 -0.00418 7 3PX 0.00015 0.00028 0.00029 0.00005 0.00027 8 3PY -0.00004 -0.00014 -0.00018 0.00077 -0.00116 9 3PZ 0.00037 0.00021 -0.00038 0.00028 -0.00133 10 4XX 0.00000 0.00000 0.00002 -0.00010 0.00022 11 4YY 0.00003 0.00002 0.00004 -0.00002 0.00012 12 4ZZ 0.00000 -0.00001 0.00003 -0.00018 0.00028 13 4XY -0.00001 0.00000 0.00002 0.00008 -0.00009 14 4XZ 0.00001 0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 -0.00001 -0.00002 0.00008 -0.00014 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 17 2S 0.00006 0.00004 -0.00012 -0.00010 0.00006 18 3 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 19 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 20 2PX 0.00002 0.00002 0.00004 -0.00014 0.00014 21 2PY 0.00005 0.00004 -0.00004 -0.00009 0.00005 22 2PZ -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 23 3S -0.00096 -0.00010 0.00056 0.00021 -0.00042 24 3PX -0.00032 -0.00009 0.00013 0.00010 0.00054 25 3PY -0.00010 -0.00003 0.00004 0.00015 -0.00041 26 3PZ -0.00029 -0.00003 -0.00012 0.00018 -0.00110 27 4XX 0.00003 0.00002 0.00000 -0.00014 0.00013 28 4YY 0.00008 0.00004 -0.00003 -0.00015 0.00015 29 4ZZ 0.00004 0.00003 -0.00001 -0.00013 0.00013 30 4XY 0.00001 0.00001 -0.00002 0.00003 -0.00002 31 4XZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 32 4YZ -0.00001 0.00001 -0.00001 0.00004 -0.00008 33 4 H 1S 0.00004 0.00002 -0.00003 0.00005 0.00002 34 2S -0.00005 -0.00002 -0.00005 -0.00014 0.00013 35 5 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 36 2S -0.00008 0.00001 -0.00003 -0.00021 -0.00032 37 2PX -0.00002 0.00002 0.00004 -0.00014 -0.00014 38 2PY -0.00005 0.00004 -0.00004 -0.00009 -0.00005 39 2PZ -0.00001 0.00001 0.00001 0.00005 -0.00002 40 3S 0.00096 -0.00010 0.00056 0.00021 0.00042 41 3PX 0.00032 -0.00009 0.00013 0.00010 -0.00054 42 3PY 0.00010 -0.00003 0.00004 0.00015 0.00041 43 3PZ -0.00029 0.00003 0.00012 -0.00018 -0.00110 44 4XX -0.00003 0.00002 0.00000 -0.00014 -0.00013 45 4YY -0.00008 0.00004 -0.00003 -0.00015 -0.00015 46 4ZZ -0.00004 0.00003 -0.00001 -0.00013 -0.00013 47 4XY -0.00001 0.00001 -0.00002 0.00003 0.00002 48 4XZ -0.00001 0.00000 0.00000 0.00004 -0.00001 49 4YZ -0.00001 -0.00001 0.00001 -0.00004 -0.00008 50 6 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 51 2S 0.00005 -0.00002 -0.00005 -0.00014 -0.00013 52 7 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 53 2S 0.00010 -0.00009 0.00008 -0.00040 -0.00093 54 2PX 0.00002 -0.00003 -0.00002 0.00002 0.00005 55 2PY -0.00003 0.00004 0.00004 -0.00006 -0.00005 56 2PZ 0.00000 0.00001 -0.00004 0.00007 0.00013 57 3S -0.00088 0.00056 -0.00054 0.00143 0.00418 58 3PX -0.00015 0.00028 0.00029 0.00005 -0.00027 59 3PY 0.00004 -0.00014 -0.00018 0.00077 0.00116 60 3PZ 0.00037 -0.00021 0.00038 -0.00028 -0.00133 61 4XX 0.00000 0.00000 0.00002 -0.00010 -0.00022 62 4YY -0.00003 0.00002 0.00004 -0.00002 -0.00012 63 4ZZ 0.00000 -0.00001 0.00003 -0.00018 -0.00028 64 4XY 0.00001 0.00000 0.00002 0.00008 0.00009 65 4XZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 66 4YZ -0.00001 0.00001 0.00002 -0.00008 -0.00014 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 68 2S -0.00006 0.00004 -0.00012 -0.00010 -0.00006 69 9 C 1S -0.00002 0.00001 -0.00002 -0.00007 -0.00005 70 2S -0.00011 0.00007 -0.00005 -0.00009 -0.00007 71 2PX -0.00002 0.00002 0.00000 -0.00005 0.00002 72 2PY -0.00002 -0.00001 -0.00004 -0.00013 -0.00014 73 2PZ 0.00000 -0.00002 0.00004 0.00003 -0.00001 74 3S 0.00083 -0.00048 0.00003 0.00021 -0.00052 75 3PX -0.00013 0.00012 -0.00006 0.00029 0.00052 76 3PY 0.00043 -0.00020 0.00022 0.00031 0.00031 77 3PZ -0.00015 -0.00007 -0.00017 0.00004 0.00019 78 4XX -0.00001 0.00001 -0.00002 -0.00003 -0.00003 79 4YY -0.00001 0.00000 -0.00002 -0.00005 -0.00006 80 4ZZ -0.00002 0.00002 -0.00003 -0.00005 -0.00004 81 4XY -0.00002 0.00002 -0.00002 0.00002 0.00001 82 4XZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 83 4YZ 0.00000 -0.00001 0.00000 0.00003 -0.00001 84 10 H 1S -0.00006 0.00003 -0.00002 -0.00003 -0.00004 85 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 86 11 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 87 2S 0.00010 -0.00002 0.00011 0.00031 0.00036 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 89 2S 0.00011 0.00007 -0.00005 -0.00009 0.00007 90 2PX 0.00002 0.00002 0.00000 -0.00005 -0.00002 91 2PY 0.00002 -0.00001 -0.00004 -0.00013 0.00014 92 2PZ 0.00000 0.00002 -0.00004 -0.00003 -0.00001 93 3S -0.00083 -0.00048 0.00003 0.00021 0.00052 94 3PX 0.00013 0.00012 -0.00006 0.00029 -0.00052 95 3PY -0.00043 -0.00020 0.00022 0.00031 -0.00031 96 3PZ -0.00015 0.00007 0.00017 -0.00004 0.00019 97 4XX 0.00001 0.00001 -0.00002 -0.00003 0.00003 98 4YY 0.00001 0.00000 -0.00002 -0.00005 0.00006 99 4ZZ 0.00002 0.00002 -0.00003 -0.00005 0.00004 100 4XY 0.00002 0.00002 -0.00002 0.00002 -0.00001 101 4XZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 102 4YZ 0.00000 0.00001 0.00000 -0.00003 -0.00001 103 13 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 104 2S -0.00002 -0.00001 0.00007 -0.00036 0.00027 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 106 2S -0.00010 -0.00002 0.00011 0.00031 -0.00036 107 15 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 108 2S 0.00000 0.00036 0.04865 -0.00053 0.00000 109 2PX 0.00000 0.00007 0.00040 0.00001 0.00000 110 2PY 0.00000 -0.00027 -0.00093 -0.00014 0.00000 111 2PZ -0.00044 0.00000 0.00000 0.00000 -0.00006 112 3S 0.00000 -0.00277 -0.01346 0.00269 0.00000 113 3PX 0.00000 -0.00011 -0.00041 0.00116 0.00000 114 3PY 0.00000 0.00082 0.00021 -0.00125 0.00000 115 3PZ 0.00118 0.00000 0.00000 0.00000 -0.00003 116 4XX 0.00000 0.00003 -0.00880 -0.00009 0.00000 117 4YY 0.00000 0.00015 -0.00874 0.00018 0.00000 118 4ZZ 0.00000 0.00038 -0.00875 0.00004 0.00000 119 4XY 0.00000 -0.00006 -0.00006 -0.00017 0.00000 120 4XZ -0.00006 0.00000 0.00000 0.00000 0.00006 121 4YZ 0.00019 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S -0.00001 0.00000 -0.00012 0.70203 0.70237 123 2S -0.00016 0.00025 -0.00037 0.03460 0.03562 124 2PX 0.00018 -0.00014 -0.00003 -0.00052 -0.00061 125 2PY -0.00021 0.00014 0.00006 0.00042 0.00032 126 2PZ -0.00009 0.00012 0.00013 0.00028 -0.00007 127 3S 0.00163 -0.00131 0.00100 -0.00727 -0.01891 128 3PX -0.00097 0.00037 -0.00071 0.00060 0.00249 129 3PY 0.00107 -0.00037 0.00084 0.00005 0.00001 130 3PZ 0.00047 -0.00049 -0.00051 -0.00055 0.00447 131 4XX -0.00007 0.00000 -0.00006 -0.00635 -0.00607 132 4YY -0.00009 0.00005 0.00012 -0.00638 -0.00611 133 4ZZ -0.00014 -0.00001 -0.00003 -0.00643 -0.00590 134 4XY 0.00006 -0.00004 -0.00017 -0.00020 -0.00020 135 4XZ 0.00003 -0.00007 -0.00001 0.00008 0.00001 136 4YZ -0.00003 0.00007 -0.00004 0.00009 -0.00004 137 17 C 1S 0.00001 0.00000 -0.00012 0.70203 -0.70237 138 2S 0.00016 0.00025 -0.00037 0.03460 -0.03562 139 2PX -0.00018 -0.00014 -0.00003 -0.00052 0.00061 140 2PY 0.00021 0.00014 0.00006 0.00042 -0.00032 141 2PZ -0.00009 -0.00012 -0.00013 -0.00028 -0.00007 142 3S -0.00163 -0.00131 0.00100 -0.00727 0.01891 143 3PX 0.00097 0.00037 -0.00071 0.00060 -0.00249 144 3PY -0.00107 -0.00037 0.00084 0.00005 -0.00001 145 3PZ 0.00047 0.00049 0.00051 0.00055 0.00447 146 4XX 0.00007 0.00000 -0.00006 -0.00635 0.00607 147 4YY 0.00009 0.00005 0.00012 -0.00638 0.00611 148 4ZZ 0.00014 -0.00001 -0.00003 -0.00643 0.00590 149 4XY -0.00006 -0.00004 -0.00017 -0.00020 0.00020 150 4XZ 0.00003 0.00007 0.00001 -0.00008 0.00001 151 4YZ -0.00003 -0.00007 0.00004 -0.00009 -0.00004 152 18 H 1S 0.00000 0.00013 -0.00010 -0.00021 0.00000 153 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 154 19 H 1S -0.00002 0.00011 0.00006 -0.00027 -0.00008 155 2S 0.00007 0.00007 0.00031 0.00163 0.00089 156 20 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 157 2S -0.00007 0.00007 0.00031 0.00163 -0.00089 158 21 H 1S 0.00000 0.00017 -0.00017 -0.00001 0.00000 159 2S 0.00000 0.00014 0.00248 0.00023 0.00000 160 22 O 1S 0.70194 0.70196 -0.00006 -0.00003 0.00013 161 2S 0.01815 0.01826 0.00005 0.00011 0.00031 162 2PX 0.00022 0.00022 0.00005 -0.00003 0.00003 163 2PY -0.00010 -0.00008 -0.00010 0.00010 -0.00007 164 2PZ 0.00064 0.00060 0.00000 0.00004 0.00003 165 3S 0.00949 0.00912 0.00094 -0.00008 -0.00324 166 3PX 0.00020 0.00008 -0.00039 -0.00015 -0.00001 167 3PY -0.00026 -0.00017 0.00058 -0.00043 0.00052 168 3PZ 0.00021 0.00033 -0.00045 -0.00072 -0.00023 169 4XX -0.00583 -0.00576 0.00005 -0.00005 0.00033 170 4YY -0.00582 -0.00581 -0.00014 -0.00015 0.00034 171 4ZZ -0.00583 -0.00588 -0.00049 -0.00001 0.00036 172 4XY 0.00001 0.00003 0.00017 0.00030 -0.00037 173 4XZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 174 4YZ -0.00002 -0.00002 -0.00025 0.00004 -0.00016 175 23 O 1S -0.70194 0.70196 -0.00006 -0.00003 -0.00013 176 2S -0.01815 0.01826 0.00005 0.00011 -0.00031 177 2PX -0.00022 0.00022 0.00005 -0.00003 -0.00003 178 2PY 0.00010 -0.00008 -0.00010 0.00010 0.00007 179 2PZ 0.00064 -0.00060 0.00000 -0.00004 0.00003 180 3S -0.00949 0.00912 0.00094 -0.00008 0.00324 181 3PX -0.00020 0.00008 -0.00039 -0.00015 0.00001 182 3PY 0.00026 -0.00017 0.00058 -0.00043 -0.00052 183 3PZ 0.00021 -0.00033 0.00045 0.00072 -0.00023 184 4XX 0.00583 -0.00576 0.00005 -0.00005 -0.00033 185 4YY 0.00582 -0.00581 -0.00014 -0.00015 -0.00034 186 4ZZ 0.00583 -0.00588 -0.00049 -0.00001 -0.00036 187 4XY -0.00001 0.00003 0.00017 0.00030 0.00037 188 4XZ -0.00001 0.00001 -0.00004 0.00014 0.00014 189 4YZ -0.00002 0.00002 0.00025 -0.00004 -0.00016 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 0.10582 -0.13942 0.68835 0.69400 -0.01372 2 2S 0.00516 -0.00702 0.03591 0.03481 -0.00088 3 2PX -0.00007 -0.00009 0.00021 0.00010 0.00022 4 2PY 0.00010 0.00002 0.00015 0.00004 0.00002 5 2PZ -0.00007 -0.00006 0.00052 0.00013 -0.00007 6 3S 0.00061 -0.00021 -0.02292 -0.01286 0.00248 7 3PX 0.00131 -0.00139 0.00022 -0.00031 -0.00130 8 3PY -0.00119 0.00127 0.00034 0.00003 0.00029 9 3PZ 0.00040 -0.00037 -0.00687 -0.00119 0.00054 10 4XX -0.00115 0.00134 -0.00578 -0.00617 -0.00004 11 4YY -0.00118 0.00141 -0.00588 -0.00638 0.00008 12 4ZZ -0.00100 0.00131 -0.00571 -0.00614 0.00013 13 4XY 0.00006 -0.00009 -0.00001 -0.00013 0.00003 14 4XZ -0.00007 0.00007 -0.00001 -0.00008 0.00003 15 4YZ 0.00003 -0.00001 -0.00004 -0.00003 0.00000 16 2 H 1S -0.00011 0.00008 -0.00017 -0.00009 -0.00003 17 2S 0.00042 -0.00025 0.00026 0.00166 0.00004 18 3 C 1S 0.00171 -0.00237 0.01297 0.01339 0.70179 19 2S -0.00016 0.00012 0.00039 0.00034 0.03490 20 2PX -0.00013 0.00012 0.00003 -0.00014 0.00024 21 2PY 0.00008 -0.00004 0.00011 0.00008 0.00014 22 2PZ -0.00005 -0.00007 0.00012 0.00009 -0.00011 23 3S 0.00108 -0.00156 0.00937 0.00309 -0.00783 24 3PX 0.00065 -0.00122 0.00507 0.00138 -0.00108 25 3PY -0.00017 0.00023 -0.00200 -0.00042 -0.00012 26 3PZ -0.00018 0.00036 0.00026 -0.00049 0.00068 27 4XX -0.00008 0.00007 -0.00019 -0.00023 -0.00659 28 4YY -0.00012 0.00009 -0.00014 -0.00020 -0.00670 29 4ZZ -0.00005 0.00011 -0.00024 -0.00020 -0.00675 30 4XY -0.00004 0.00002 0.00002 0.00003 -0.00010 31 4XZ -0.00004 -0.00002 0.00010 0.00016 0.00001 32 4YZ -0.00003 0.00006 -0.00004 -0.00002 -0.00002 33 4 H 1S -0.00001 0.00001 0.00006 -0.00008 -0.00030 34 2S 0.00027 -0.00029 0.00097 0.00024 0.00137 35 5 C 1S 0.00171 0.00237 -0.01297 0.01339 0.70179 36 2S -0.00016 -0.00012 -0.00039 0.00034 0.03490 37 2PX -0.00013 -0.00012 -0.00003 -0.00014 0.00024 38 2PY 0.00008 0.00004 -0.00011 0.00008 0.00014 39 2PZ 0.00005 -0.00007 0.00012 -0.00009 0.00011 40 3S 0.00108 0.00156 -0.00937 0.00309 -0.00783 41 3PX 0.00065 0.00122 -0.00507 0.00138 -0.00108 42 3PY -0.00017 -0.00023 0.00200 -0.00042 -0.00012 43 3PZ 0.00018 0.00036 0.00026 0.00049 -0.00068 44 4XX -0.00008 -0.00007 0.00019 -0.00023 -0.00659 45 4YY -0.00012 -0.00009 0.00014 -0.00020 -0.00670 46 4ZZ -0.00005 -0.00011 0.00024 -0.00020 -0.00675 47 4XY -0.00004 -0.00002 -0.00002 0.00003 -0.00010 48 4XZ 0.00004 -0.00002 0.00010 -0.00016 -0.00001 49 4YZ 0.00003 0.00006 -0.00004 0.00002 0.00002 50 6 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 51 2S 0.00027 0.00029 -0.00097 0.00024 0.00137 52 7 C 1S 0.10582 0.13942 -0.68835 0.69400 -0.01372 53 2S 0.00516 0.00702 -0.03591 0.03481 -0.00088 54 2PX -0.00007 0.00009 -0.00021 0.00010 0.00022 55 2PY 0.00010 -0.00002 -0.00015 0.00004 0.00002 56 2PZ 0.00007 -0.00006 0.00052 -0.00013 0.00007 57 3S 0.00061 0.00021 0.02292 -0.01286 0.00248 58 3PX 0.00131 0.00139 -0.00022 -0.00031 -0.00130 59 3PY -0.00119 -0.00127 -0.00034 0.00003 0.00029 60 3PZ -0.00040 -0.00037 -0.00687 0.00119 -0.00054 61 4XX -0.00115 -0.00134 0.00578 -0.00617 -0.00004 62 4YY -0.00118 -0.00141 0.00588 -0.00638 0.00008 63 4ZZ -0.00100 -0.00131 0.00571 -0.00614 0.00013 64 4XY 0.00006 0.00009 0.00001 -0.00013 0.00003 65 4XZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 66 4YZ -0.00003 -0.00001 -0.00004 0.00003 0.00000 67 8 H 1S -0.00011 -0.00008 0.00017 -0.00009 -0.00003 68 2S 0.00042 0.00025 -0.00026 0.00166 0.00004 69 9 C 1S 0.69406 0.68833 0.13968 -0.10600 0.00025 70 2S 0.03480 0.03519 0.00773 -0.00554 -0.00017 71 2PX -0.00002 -0.00002 0.00002 0.00008 0.00010 72 2PY 0.00009 0.00014 -0.00013 -0.00006 0.00002 73 2PZ 0.00002 -0.00006 0.00008 -0.00001 0.00004 74 3S -0.00980 -0.01798 -0.01291 0.00459 0.00051 75 3PX 0.00032 0.00046 0.00313 -0.00099 -0.00041 76 3PY -0.00048 -0.00111 -0.00252 0.00107 0.00003 77 3PZ -0.00104 0.00254 0.00158 0.00057 0.00004 78 4XX -0.00631 -0.00600 -0.00104 0.00076 -0.00004 79 4YY -0.00631 -0.00598 -0.00112 0.00081 -0.00004 80 4ZZ -0.00661 -0.00590 -0.00104 0.00087 -0.00005 81 4XY 0.00008 0.00010 -0.00004 0.00007 -0.00006 82 4XZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 83 4YZ -0.00006 0.00001 0.00014 -0.00012 0.00001 84 10 H 1S -0.00009 0.00026 0.00025 -0.00007 0.00001 85 2S 0.00193 0.00210 0.00016 -0.00031 0.00023 86 11 H 1S -0.00012 0.00015 0.00041 -0.00011 -0.00005 87 2S 0.00181 0.00185 0.00030 -0.00017 -0.00015 88 12 C 1S 0.69406 -0.68833 -0.13968 -0.10600 0.00025 89 2S 0.03480 -0.03519 -0.00773 -0.00554 -0.00017 90 2PX -0.00002 0.00002 -0.00002 0.00008 0.00010 91 2PY 0.00009 -0.00014 0.00013 -0.00006 0.00002 92 2PZ -0.00002 -0.00006 0.00008 0.00001 -0.00004 93 3S -0.00980 0.01798 0.01291 0.00459 0.00051 94 3PX 0.00032 -0.00046 -0.00313 -0.00099 -0.00041 95 3PY -0.00048 0.00111 0.00252 0.00107 0.00003 96 3PZ 0.00104 0.00254 0.00158 -0.00057 -0.00004 97 4XX -0.00631 0.00600 0.00104 0.00076 -0.00004 98 4YY -0.00631 0.00598 0.00112 0.00081 -0.00004 99 4ZZ -0.00661 0.00590 0.00104 0.00087 -0.00005 100 4XY 0.00008 -0.00010 0.00004 0.00007 -0.00006 101 4XZ -0.00004 0.00000 -0.00013 -0.00011 0.00001 102 4YZ 0.00006 0.00001 0.00014 0.00012 -0.00001 103 13 H 1S -0.00009 -0.00026 -0.00025 -0.00007 0.00001 104 2S 0.00193 -0.00210 -0.00016 -0.00031 0.00023 105 14 H 1S -0.00012 -0.00015 -0.00041 -0.00011 -0.00005 106 2S 0.00181 -0.00185 -0.00030 -0.00017 -0.00015 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00004 0.00000 0.00000 -0.00004 0.00011 110 2PY 0.00001 0.00000 0.00000 -0.00009 0.00002 111 2PZ 0.00000 -0.00002 -0.00007 0.00000 0.00000 112 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 113 3PX 0.00023 0.00000 0.00000 0.00047 -0.00033 114 3PY -0.00007 0.00000 0.00000 0.00014 -0.00051 115 3PZ 0.00000 0.00010 0.00034 0.00000 0.00000 116 4XX -0.00003 0.00000 0.00000 0.00005 -0.00002 117 4YY -0.00001 0.00000 0.00000 0.00006 -0.00002 118 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00007 119 4XY -0.00001 0.00000 0.00000 0.00001 -0.00004 120 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 4YZ 0.00000 -0.00002 0.00001 0.00000 0.00000 122 16 C 1S 0.00001 -0.00002 0.00020 -0.00011 0.00001 123 2S -0.00010 -0.00020 0.00132 -0.00055 -0.00027 124 2PX -0.00003 -0.00005 -0.00009 0.00003 0.00020 125 2PY 0.00011 0.00009 -0.00015 0.00009 0.00007 126 2PZ -0.00003 -0.00006 0.00008 0.00005 0.00017 127 3S 0.00045 0.00069 -0.00975 0.00245 0.00076 128 3PX 0.00043 0.00128 0.00397 -0.00082 -0.00097 129 3PY -0.00068 -0.00175 0.00018 -0.00036 0.00033 130 3PZ 0.00016 0.00022 0.00200 0.00061 -0.00043 131 4XX -0.00012 -0.00011 0.00021 -0.00011 -0.00016 132 4YY -0.00009 -0.00011 0.00002 0.00000 -0.00015 133 4ZZ -0.00007 -0.00013 0.00025 -0.00014 -0.00014 134 4XY 0.00006 0.00007 0.00000 0.00006 -0.00006 135 4XZ 0.00005 0.00004 -0.00001 -0.00008 -0.00006 136 4YZ -0.00004 0.00003 -0.00004 -0.00006 0.00003 137 17 C 1S 0.00001 0.00002 -0.00020 -0.00011 0.00001 138 2S -0.00010 0.00020 -0.00132 -0.00055 -0.00027 139 2PX -0.00003 0.00005 0.00009 0.00003 0.00020 140 2PY 0.00011 -0.00009 0.00015 0.00009 0.00007 141 2PZ 0.00003 -0.00006 0.00008 -0.00005 -0.00017 142 3S 0.00045 -0.00069 0.00975 0.00245 0.00076 143 3PX 0.00043 -0.00128 -0.00397 -0.00082 -0.00097 144 3PY -0.00068 0.00175 -0.00018 -0.00036 0.00033 145 3PZ -0.00016 0.00022 0.00200 -0.00061 0.00043 146 4XX -0.00012 0.00011 -0.00021 -0.00011 -0.00016 147 4YY -0.00009 0.00011 -0.00002 0.00000 -0.00015 148 4ZZ -0.00007 0.00013 -0.00025 -0.00014 -0.00014 149 4XY 0.00006 -0.00007 0.00000 0.00006 -0.00006 150 4XZ -0.00005 0.00004 -0.00001 0.00008 0.00006 151 4YZ 0.00004 0.00003 -0.00004 0.00006 -0.00003 152 18 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 153 2S -0.00007 0.00000 0.00000 -0.00017 0.00029 154 19 H 1S -0.00006 -0.00024 0.00014 -0.00013 0.00007 155 2S -0.00057 -0.00085 -0.00058 -0.00022 0.00049 156 20 H 1S -0.00006 0.00024 -0.00014 -0.00013 0.00007 157 2S -0.00057 0.00085 0.00058 -0.00022 0.00049 158 21 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 159 2S 0.00011 0.00000 0.00000 0.00027 -0.00018 160 22 O 1S -0.00003 0.00005 0.00011 0.00006 0.00004 161 2S -0.00013 0.00022 0.00055 0.00027 0.00025 162 2PX 0.00000 0.00001 0.00001 0.00004 0.00003 163 2PY 0.00001 -0.00001 -0.00006 -0.00002 0.00003 164 2PZ 0.00000 0.00000 0.00002 0.00002 0.00003 165 3S 0.00063 -0.00137 -0.00363 -0.00149 -0.00144 166 3PX 0.00013 -0.00028 -0.00047 -0.00032 -0.00010 167 3PY -0.00021 0.00035 0.00148 0.00047 0.00017 168 3PZ 0.00010 -0.00014 -0.00052 -0.00018 -0.00052 169 4XX -0.00007 0.00012 0.00034 0.00020 0.00014 170 4YY -0.00005 0.00010 0.00011 0.00011 0.00009 171 4ZZ -0.00008 0.00015 0.00031 0.00013 0.00000 172 4XY -0.00003 0.00003 0.00004 0.00003 0.00003 173 4XZ 0.00002 -0.00003 -0.00002 0.00001 0.00000 174 4YZ -0.00004 0.00004 0.00008 0.00002 0.00003 175 23 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 176 2S -0.00013 -0.00022 -0.00055 0.00027 0.00025 177 2PX 0.00000 -0.00001 -0.00001 0.00004 0.00003 178 2PY 0.00001 0.00001 0.00006 -0.00002 0.00003 179 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00003 180 3S 0.00063 0.00137 0.00363 -0.00149 -0.00144 181 3PX 0.00013 0.00028 0.00047 -0.00032 -0.00010 182 3PY -0.00021 -0.00035 -0.00148 0.00047 0.00017 183 3PZ -0.00010 -0.00014 -0.00052 0.00018 0.00052 184 4XX -0.00007 -0.00012 -0.00034 0.00020 0.00014 185 4YY -0.00005 -0.00010 -0.00011 0.00011 0.00009 186 4ZZ -0.00008 -0.00015 -0.00031 0.00013 0.00000 187 4XY -0.00003 -0.00003 -0.00004 0.00003 0.00003 188 4XZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 189 4YZ 0.00004 0.00004 0.00008 -0.00002 -0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 1 1 C 1S -0.01338 -0.00220 -0.00284 -0.09083 0.01507 2 2S -0.00064 0.00217 0.00019 0.16945 -0.02978 3 2PX 0.00010 0.00015 0.00041 -0.01668 0.01498 4 2PY 0.00005 0.00174 0.00174 -0.01464 0.01409 5 2PZ -0.00005 0.00066 -0.00046 0.04658 -0.00964 6 3S 0.00373 0.00810 0.02416 0.13003 -0.01715 7 3PX -0.00113 0.00202 -0.00117 0.00367 0.00733 8 3PY 0.00002 0.00079 0.00466 -0.00259 0.00143 9 3PZ 0.00115 0.00311 0.01141 0.01294 0.00027 10 4XX -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 11 4YY 0.00013 0.00013 0.00000 -0.00594 0.00188 12 4ZZ 0.00002 -0.00037 -0.00083 0.00085 -0.00037 13 4XY 0.00006 -0.00003 -0.00010 -0.00570 0.00205 14 4XZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 15 4YZ -0.00005 0.00009 0.00020 -0.00234 0.00106 16 2 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 17 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 18 3 C 1S 0.70208 -0.00162 -0.00106 -0.09184 0.02764 19 2S 0.03563 0.00206 0.00129 0.17564 -0.05300 20 2PX 0.00030 0.00123 0.00064 0.05056 -0.00537 21 2PY 0.00008 0.00094 0.00080 -0.01145 0.00582 22 2PZ 0.00029 0.00019 -0.00087 0.02828 -0.01095 23 3S -0.01694 0.00147 -0.00885 0.10903 -0.03559 24 3PX -0.00281 -0.00032 -0.00616 0.00076 -0.00016 25 3PY 0.00026 0.00114 0.00281 0.00083 0.00033 26 3PZ -0.00339 0.00004 0.00000 0.00133 -0.00319 27 4XX -0.00631 -0.00015 -0.00023 0.00103 0.00080 28 4YY -0.00645 0.00009 0.00023 -0.00844 0.00268 29 4ZZ -0.00607 -0.00009 -0.00037 0.00290 -0.00093 30 4XY -0.00013 0.00023 0.00022 -0.00449 0.00189 31 4XZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 32 4YZ -0.00004 0.00003 0.00002 -0.00046 0.00030 33 4 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 34 2S 0.00081 0.00016 -0.00072 0.00135 -0.00330 35 5 C 1S -0.70208 -0.00162 0.00106 -0.09184 0.02764 36 2S -0.03563 0.00206 -0.00129 0.17564 -0.05300 37 2PX -0.00030 0.00123 -0.00064 0.05056 -0.00537 38 2PY -0.00008 0.00094 -0.00080 -0.01145 0.00582 39 2PZ 0.00029 -0.00019 -0.00087 -0.02828 0.01095 40 3S 0.01694 0.00147 0.00885 0.10903 -0.03559 41 3PX 0.00281 -0.00032 0.00616 0.00076 -0.00016 42 3PY -0.00026 0.00114 -0.00281 0.00083 0.00033 43 3PZ -0.00339 -0.00004 0.00000 -0.00133 0.00319 44 4XX 0.00631 -0.00015 0.00023 0.00103 0.00080 45 4YY 0.00645 0.00009 -0.00023 -0.00844 0.00268 46 4ZZ 0.00607 -0.00009 0.00037 0.00290 -0.00093 47 4XY 0.00013 0.00023 -0.00022 -0.00449 0.00189 48 4XZ -0.00013 0.00005 -0.00009 0.00012 0.00017 49 4YZ -0.00004 -0.00003 0.00002 0.00046 -0.00030 50 6 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 51 2S -0.00081 0.00016 0.00072 0.00135 -0.00330 52 7 C 1S 0.01338 -0.00220 0.00284 -0.09083 0.01507 53 2S 0.00064 0.00217 -0.00019 0.16945 -0.02978 54 2PX -0.00010 0.00015 -0.00041 -0.01668 0.01498 55 2PY -0.00005 0.00174 -0.00174 -0.01464 0.01409 56 2PZ -0.00005 -0.00066 -0.00046 -0.04658 0.00964 57 3S -0.00373 0.00810 -0.02416 0.13003 -0.01715 58 3PX 0.00113 0.00202 0.00117 0.00367 0.00733 59 3PY -0.00002 0.00079 -0.00466 -0.00259 0.00143 60 3PZ 0.00115 -0.00311 0.01141 -0.01294 -0.00027 61 4XX 0.00013 -0.00034 0.00064 -0.00009 -0.00054 62 4YY -0.00013 0.00013 0.00000 -0.00594 0.00188 63 4ZZ -0.00002 -0.00037 0.00083 0.00085 -0.00037 64 4XY -0.00006 -0.00003 0.00010 -0.00570 0.00205 65 4XZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 66 4YZ -0.00005 -0.00009 0.00020 0.00234 -0.00106 67 8 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 68 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 69 9 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01847 70 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 71 2PX -0.00008 -0.00003 -0.00028 -0.02743 0.00888 72 2PY 0.00002 0.00109 -0.00093 0.02348 0.00351 73 2PZ 0.00003 -0.00046 -0.00039 -0.01948 0.00479 74 3S -0.00038 -0.00405 0.01573 0.11480 -0.03571 75 3PX 0.00036 0.00046 -0.00061 -0.00303 0.00252 76 3PY 0.00003 -0.00390 0.00929 0.00065 -0.00035 77 3PZ 0.00019 0.00020 -0.00659 -0.00433 -0.00036 78 4XX 0.00003 0.00026 -0.00026 -0.00009 0.00003 79 4YY 0.00003 0.00020 -0.00022 -0.00109 0.00101 80 4ZZ 0.00004 0.00035 -0.00009 0.00166 -0.00025 81 4XY 0.00004 0.00011 -0.00020 -0.00254 0.00072 82 4XZ -0.00005 -0.00008 0.00013 -0.00008 -0.00002 83 4YZ 0.00000 -0.00015 -0.00021 0.00007 -0.00015 84 10 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 85 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 86 11 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01214 87 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 88 12 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01847 89 2S -0.00018 0.00221 0.00292 0.15996 -0.03377 90 2PX 0.00008 -0.00003 0.00028 -0.02743 0.00888 91 2PY -0.00002 0.00109 0.00093 0.02348 0.00351 92 2PZ 0.00003 0.00046 -0.00039 0.01948 -0.00479 93 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03571 94 3PX -0.00036 0.00046 0.00061 -0.00303 0.00252 95 3PY -0.00003 -0.00390 -0.00929 0.00065 -0.00035 96 3PZ 0.00019 -0.00020 -0.00659 0.00433 0.00036 97 4XX -0.00003 0.00026 0.00026 -0.00009 0.00003 98 4YY -0.00003 0.00020 0.00022 -0.00109 0.00101 99 4ZZ -0.00004 0.00035 0.00009 0.00166 -0.00025 100 4XY -0.00004 0.00011 0.00020 -0.00254 0.00072 101 4XZ -0.00005 0.00008 0.00013 0.00008 0.00002 102 4YZ 0.00000 0.00015 -0.00021 -0.00007 0.00015 103 13 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 104 2S 0.00023 0.00037 0.00023 0.00578 0.00201 105 14 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01214 106 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 107 15 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 108 2S 0.00000 0.16131 0.00000 -0.04075 -0.23761 109 2PX 0.00000 0.03326 0.00000 -0.00181 0.01812 110 2PY 0.00000 -0.07992 0.00000 0.00553 -0.00194 111 2PZ -0.00001 0.00000 -0.12925 0.00000 0.00000 112 3S 0.00000 0.02818 0.00000 -0.02453 -0.16898 113 3PX 0.00000 -0.00246 0.00000 -0.00090 0.00529 114 3PY 0.00000 0.01394 0.00000 -0.00166 -0.01305 115 3PZ 0.00014 0.00000 -0.00704 0.00000 0.00000 116 4XX 0.00000 -0.00723 0.00000 0.00095 0.00332 117 4YY 0.00000 0.00386 0.00000 0.00089 0.00639 118 4ZZ 0.00000 0.00729 0.00000 -0.00134 -0.00340 119 4XY 0.00000 -0.00741 0.00000 0.00020 -0.00307 120 4XZ -0.00003 0.00000 -0.00926 0.00000 0.00000 121 4YZ -0.00001 0.00000 0.02358 0.00000 0.00000 122 16 C 1S 0.00004 -0.05690 0.04430 -0.02681 -0.12477 123 2S 0.00045 0.10584 -0.08759 0.05410 0.25048 124 2PX -0.00021 -0.04382 0.04510 -0.00181 0.00957 125 2PY -0.00004 0.06058 -0.06092 -0.01602 0.01405 126 2PZ 0.00002 -0.00989 -0.04420 -0.01434 -0.07149 127 3S -0.00396 0.03634 0.01198 0.03269 0.17749 128 3PX 0.00246 0.00645 -0.03019 0.00113 0.00914 129 3PY -0.00118 -0.00348 0.02172 -0.00391 -0.00558 130 3PZ 0.00190 0.00075 -0.01849 -0.00248 -0.00957 131 4XX 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 132 4YY 0.00010 0.00423 -0.00654 -0.00158 -0.01043 133 4ZZ 0.00008 -0.00144 0.00863 0.00141 0.00622 134 4XY 0.00010 -0.01133 0.01154 0.00050 -0.00502 135 4XZ -0.00003 -0.00107 0.00373 0.00095 0.00227 136 4YZ -0.00005 0.00187 -0.00593 -0.00004 -0.00010 137 17 C 1S -0.00004 -0.05690 -0.04430 -0.02681 -0.12477 138 2S -0.00045 0.10584 0.08759 0.05410 0.25048 139 2PX 0.00021 -0.04382 -0.04510 -0.00181 0.00957 140 2PY 0.00004 0.06058 0.06092 -0.01602 0.01405 141 2PZ 0.00002 0.00989 -0.04420 0.01434 0.07149 142 3S 0.00396 0.03634 -0.01198 0.03269 0.17749 143 3PX -0.00246 0.00645 0.03019 0.00113 0.00914 144 3PY 0.00118 -0.00348 -0.02172 -0.00391 -0.00558 145 3PZ 0.00190 -0.00075 -0.01849 0.00248 0.00957 146 4XX -0.00014 -0.00125 0.00163 -0.00085 -0.00708 147 4YY -0.00010 0.00423 0.00654 -0.00158 -0.01043 148 4ZZ -0.00008 -0.00144 -0.00863 0.00141 0.00622 149 4XY -0.00010 -0.01133 -0.01154 0.00050 -0.00502 150 4XZ -0.00003 0.00107 0.00373 -0.00095 -0.00227 151 4YZ -0.00005 -0.00187 -0.00593 0.00004 0.00010 152 18 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06748 153 2S 0.00000 -0.00135 0.00000 -0.00091 -0.01200 154 19 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 155 2S -0.00108 -0.00543 0.01045 0.00404 0.01114 156 20 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 157 2S 0.00108 -0.00543 -0.01045 0.00404 0.01114 158 21 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 159 2S 0.00000 0.00200 0.00000 -0.00171 -0.01785 160 22 O 1S 0.00001 -0.13070 -0.15224 0.00875 0.01667 161 2S 0.00011 0.28292 0.33389 -0.02045 -0.03954 162 2PX 0.00005 0.02449 0.03110 0.00869 0.08492 163 2PY 0.00005 -0.01172 -0.01914 -0.02294 -0.13341 164 2PZ -0.00003 0.08697 0.06064 -0.00894 -0.03455 165 3S -0.00135 0.28635 0.35992 -0.02062 -0.04327 166 3PX -0.00039 0.01122 0.02089 0.00436 0.03985 167 3PY 0.00044 -0.00340 -0.01862 -0.01059 -0.06054 168 3PZ -0.00022 0.05251 0.03653 -0.00389 -0.01469 169 4XX -0.00001 -0.00547 -0.00450 0.00058 0.00332 170 4YY -0.00007 -0.00064 0.00054 0.00086 0.00155 171 4ZZ -0.00001 0.00724 -0.00070 -0.00121 -0.00572 172 4XY 0.00001 -0.00670 -0.00750 -0.00055 -0.00490 173 4XZ -0.00004 0.00204 0.00256 0.00086 0.00751 174 4YZ 0.00003 0.00207 -0.00029 -0.00232 -0.01288 175 23 O 1S -0.00001 -0.13070 0.15224 0.00875 0.01667 176 2S -0.00011 0.28292 -0.33389 -0.02045 -0.03954 177 2PX -0.00005 0.02449 -0.03110 0.00869 0.08492 178 2PY -0.00005 -0.01172 0.01914 -0.02294 -0.13341 179 2PZ -0.00003 -0.08697 0.06064 0.00894 0.03455 180 3S 0.00135 0.28635 -0.35992 -0.02062 -0.04327 181 3PX 0.00039 0.01122 -0.02089 0.00436 0.03985 182 3PY -0.00044 -0.00340 0.01862 -0.01059 -0.06054 183 3PZ -0.00022 -0.05251 0.03653 0.00389 0.01469 184 4XX 0.00001 -0.00547 0.00450 0.00058 0.00332 185 4YY 0.00007 -0.00064 -0.00054 0.00086 0.00155 186 4ZZ 0.00001 0.00724 0.00070 -0.00121 -0.00572 187 4XY -0.00001 -0.00670 0.00750 -0.00055 -0.00490 188 4XZ -0.00004 -0.00204 0.00256 -0.00086 -0.00751 189 4YZ 0.00003 -0.00207 -0.00029 0.00232 0.01288 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 1 1 C 1S 0.01111 -0.12383 -0.00143 0.02148 -0.01654 2 2S -0.02088 0.24000 0.00195 -0.04461 0.03345 3 2PX 0.09373 -0.01781 0.00585 0.08453 -0.12367 4 2PY -0.05209 -0.01856 0.00996 -0.01797 0.08361 5 2PZ -0.01250 0.00644 0.00241 -0.00630 0.00165 6 3S -0.02238 0.20502 0.00935 -0.04162 0.03907 7 3PX 0.01618 0.00331 0.00342 0.02833 -0.02674 8 3PY -0.00829 -0.00453 0.00047 -0.00313 0.02180 9 3PZ -0.00893 0.00113 0.00471 0.00028 0.00144 10 4XX -0.00140 -0.00084 -0.00008 -0.00136 0.00140 11 4YY 0.00488 -0.00730 -0.00114 0.00470 -0.00494 12 4ZZ -0.00068 -0.00066 0.00007 -0.00062 0.00076 13 4XY -0.00257 -0.00642 0.00095 0.00054 0.00399 14 4XZ 0.00795 -0.00210 0.00051 0.00337 -0.00516 15 4YZ -0.00412 -0.00285 0.00111 -0.00092 0.00273 16 2 H 1S -0.00368 0.07761 0.00070 -0.01226 0.01474 17 2S -0.00328 0.01834 -0.00130 -0.00157 0.00672 18 3 C 1S 0.10624 -0.06310 0.00399 0.04878 -0.06530 19 2S -0.20695 0.12603 -0.00651 -0.09913 0.13369 20 2PX -0.00457 0.05688 0.00505 -0.01333 0.01734 21 2PY -0.01158 -0.01280 0.00191 0.00075 0.01190 22 2PZ -0.05074 -0.07623 -0.00059 0.06254 -0.08436 23 3S -0.14962 0.07284 -0.00992 -0.07526 0.09790 24 3PX 0.00675 -0.00813 -0.00103 0.01116 -0.01442 25 3PY -0.00587 0.00393 0.00028 -0.00555 0.00888 26 3PZ -0.00539 -0.02419 -0.00029 0.01634 -0.03206 27 4XX 0.00307 0.00540 0.00065 -0.00168 0.00265 28 4YY 0.00960 -0.00421 0.00026 0.00312 -0.00406 29 4ZZ -0.00497 -0.00622 0.00001 0.00455 -0.00596 30 4XY 0.00307 -0.00449 0.00056 0.00308 -0.00268 31 4XZ -0.00148 -0.00491 0.00012 0.00014 -0.00035 32 4YZ 0.00112 0.00055 0.00029 0.00067 -0.00208 33 4 H 1S -0.06029 0.03698 -0.00390 -0.04661 0.06500 34 2S -0.01165 0.00208 -0.00250 -0.01553 0.01992 35 5 C 1S 0.10624 0.06310 0.00399 -0.04878 0.06530 36 2S -0.20695 -0.12603 -0.00651 0.09913 -0.13369 37 2PX -0.00457 -0.05688 0.00505 0.01333 -0.01734 38 2PY -0.01158 0.01280 0.00191 -0.00075 -0.01190 39 2PZ 0.05074 -0.07623 0.00059 0.06254 -0.08436 40 3S -0.14962 -0.07284 -0.00992 0.07526 -0.09790 41 3PX 0.00675 0.00813 -0.00103 -0.01116 0.01442 42 3PY -0.00587 -0.00393 0.00028 0.00555 -0.00888 43 3PZ 0.00539 -0.02419 0.00029 0.01634 -0.03206 44 4XX 0.00307 -0.00540 0.00065 0.00168 -0.00265 45 4YY 0.00960 0.00421 0.00026 -0.00312 0.00406 46 4ZZ -0.00497 0.00622 0.00001 -0.00455 0.00596 47 4XY 0.00307 0.00449 0.00056 -0.00308 0.00268 48 4XZ 0.00148 -0.00491 -0.00012 0.00014 -0.00035 49 4YZ -0.00112 0.00055 -0.00029 0.00067 -0.00208 50 6 H 1S -0.06029 -0.03698 -0.00390 0.04661 -0.06500 51 2S -0.01165 -0.00208 -0.00250 0.01553 -0.01992 52 7 C 1S 0.01111 0.12383 -0.00143 -0.02148 0.01654 53 2S -0.02088 -0.24000 0.00195 0.04461 -0.03345 54 2PX 0.09373 0.01781 0.00585 -0.08453 0.12367 55 2PY -0.05209 0.01856 0.00996 0.01797 -0.08361 56 2PZ 0.01250 0.00644 -0.00241 -0.00630 0.00165 57 3S -0.02238 -0.20502 0.00935 0.04162 -0.03907 58 3PX 0.01618 -0.00331 0.00342 -0.02833 0.02674 59 3PY -0.00829 0.00453 0.00047 0.00313 -0.02180 60 3PZ 0.00893 0.00113 -0.00471 0.00028 0.00144 61 4XX -0.00140 0.00084 -0.00008 0.00136 -0.00140 62 4YY 0.00488 0.00730 -0.00114 -0.00470 0.00494 63 4ZZ -0.00068 0.00066 0.00007 0.00062 -0.00076 64 4XY -0.00257 0.00642 0.00095 -0.00054 -0.00399 65 4XZ -0.00795 -0.00210 -0.00051 0.00337 -0.00516 66 4YZ 0.00412 -0.00285 -0.00111 -0.00092 0.00273 67 8 H 1S -0.00368 -0.07761 0.00070 0.01226 -0.01474 68 2S -0.00328 -0.01834 -0.00130 0.00157 -0.00672 69 9 C 1S -0.11055 0.06889 0.01226 0.03369 -0.09291 70 2S 0.21312 -0.13379 -0.02382 -0.06951 0.18787 71 2PX 0.01862 0.03268 0.00231 -0.01859 0.01656 72 2PY -0.01340 -0.02894 0.01597 0.00122 -0.01618 73 2PZ -0.03718 -0.06702 0.00485 -0.03442 0.09426 74 3S 0.18637 -0.10958 -0.02841 -0.05943 0.18481 75 3PX 0.00680 0.00447 0.00204 -0.00846 0.01281 76 3PY -0.00303 -0.00106 0.00732 0.00239 -0.00799 77 3PZ -0.00610 -0.01619 -0.00043 -0.01309 0.03916 78 4XX -0.00301 -0.00347 0.00014 -0.00023 0.00213 79 4YY -0.00239 -0.00240 0.00072 -0.00103 0.00229 80 4ZZ 0.00371 0.00769 -0.00059 0.00379 -0.01031 81 4XY 0.00305 0.00336 -0.00019 -0.00217 0.00333 82 4XZ 0.00125 0.00256 -0.00009 -0.00181 0.00214 83 4YZ -0.00093 -0.00241 0.00011 0.00032 -0.00186 84 10 H 1S 0.07127 -0.04460 -0.00442 -0.04095 0.09015 85 2S 0.01671 -0.01068 0.00244 -0.01926 0.03177 86 11 H 1S 0.06861 -0.04510 -0.01416 -0.02921 0.08859 87 2S 0.01635 -0.00859 -0.00340 -0.01120 0.03288 88 12 C 1S -0.11055 -0.06889 0.01226 -0.03369 0.09291 89 2S 0.21312 0.13379 -0.02382 0.06951 -0.18787 90 2PX 0.01862 -0.03268 0.00231 0.01859 -0.01656 91 2PY -0.01340 0.02894 0.01597 -0.00122 0.01618 92 2PZ 0.03718 -0.06702 -0.00485 -0.03442 0.09426 93 3S 0.18637 0.10958 -0.02841 0.05943 -0.18481 94 3PX 0.00680 -0.00447 0.00204 0.00846 -0.01281 95 3PY -0.00303 0.00106 0.00732 -0.00239 0.00799 96 3PZ 0.00610 -0.01619 0.00043 -0.01309 0.03916 97 4XX -0.00301 0.00347 0.00014 0.00023 -0.00213 98 4YY -0.00239 0.00240 0.00072 0.00103 -0.00229 99 4ZZ 0.00371 -0.00769 -0.00059 -0.00379 0.01031 100 4XY 0.00305 -0.00336 -0.00019 0.00217 -0.00333 101 4XZ -0.00125 0.00256 0.00009 -0.00181 0.00214 102 4YZ 0.00093 -0.00241 -0.00011 0.00032 -0.00186 103 13 H 1S 0.07127 0.04460 -0.00442 0.04095 -0.09015 104 2S 0.01671 0.01068 0.00244 0.01926 -0.03177 105 14 H 1S 0.06861 0.04510 -0.01416 0.02921 -0.08859 106 2S 0.01635 0.00859 -0.00340 0.01120 -0.03288 107 15 C 1S -0.00899 0.00000 -0.12550 0.00000 0.00000 108 2S 0.01866 0.00000 0.26474 0.00000 0.00000 109 2PX 0.00114 0.00000 -0.02926 0.00000 0.00000 110 2PY 0.00189 0.00000 0.08974 0.00000 0.00000 111 2PZ 0.00000 0.02033 0.00000 0.19052 0.10877 112 3S 0.01546 0.00000 0.24904 0.00000 0.00000 113 3PX 0.00125 0.00000 -0.00541 0.00000 0.00000 114 3PY 0.00179 0.00000 0.03687 0.00000 0.00000 115 3PZ 0.00000 0.00352 0.00000 0.04991 0.02942 116 4XX -0.00018 0.00000 0.00619 0.00000 0.00000 117 4YY -0.00069 0.00000 -0.00320 0.00000 0.00000 118 4ZZ 0.00018 0.00000 -0.01318 0.00000 0.00000 119 4XY -0.00006 0.00000 0.00308 0.00000 0.00000 120 4XZ 0.00000 0.00097 0.00000 0.00344 0.00233 121 4YZ 0.00000 -0.00231 0.00000 -0.01680 -0.00943 122 16 C 1S 0.00173 0.01291 -0.06743 0.08867 0.04489 123 2S -0.00362 -0.02431 0.13624 -0.18325 -0.09108 124 2PX 0.00959 0.00039 0.09437 -0.01957 0.00098 125 2PY -0.00412 0.01292 -0.08221 -0.01899 -0.01231 126 2PZ 0.00113 -0.01632 -0.14872 -0.12259 -0.06163 127 3S -0.00388 -0.03256 0.12086 -0.17202 -0.10166 128 3PX 0.00227 0.00542 0.02663 -0.01792 0.00344 129 3PY -0.00273 0.00414 -0.02110 0.01077 -0.00586 130 3PZ -0.00055 0.00231 -0.02742 -0.02804 -0.01128 131 4XX -0.00072 0.00001 -0.00619 -0.00038 -0.00093 132 4YY 0.00085 0.00050 -0.01164 0.00358 0.00223 133 4ZZ -0.00005 0.00106 0.00676 0.00671 0.00339 134 4XY -0.00024 -0.00031 0.00654 0.00767 0.00382 135 4XZ 0.00009 -0.00037 0.00738 -0.00400 -0.00080 136 4YZ -0.00031 0.00114 -0.00834 -0.00291 -0.00203 137 17 C 1S 0.00173 -0.01291 -0.06743 -0.08867 -0.04489 138 2S -0.00362 0.02431 0.13624 0.18325 0.09108 139 2PX 0.00959 -0.00039 0.09437 0.01957 -0.00098 140 2PY -0.00412 -0.01292 -0.08221 0.01899 0.01231 141 2PZ -0.00113 -0.01632 0.14872 -0.12259 -0.06163 142 3S -0.00388 0.03256 0.12086 0.17202 0.10166 143 3PX 0.00227 -0.00542 0.02663 0.01792 -0.00344 144 3PY -0.00273 -0.00414 -0.02110 -0.01077 0.00586 145 3PZ 0.00055 0.00231 0.02742 -0.02804 -0.01128 146 4XX -0.00072 -0.00001 -0.00619 0.00038 0.00093 147 4YY 0.00085 -0.00050 -0.01164 -0.00358 -0.00223 148 4ZZ -0.00005 -0.00106 0.00676 -0.00671 -0.00339 149 4XY -0.00024 0.00031 0.00654 -0.00767 -0.00382 150 4XZ -0.00009 -0.00037 -0.00738 -0.00400 -0.00080 151 4YZ 0.00031 0.00114 0.00834 -0.00291 -0.00203 152 18 H 1S 0.00636 0.00000 0.11737 0.00000 0.00000 153 2S 0.00074 0.00000 0.03372 0.00000 0.00000 154 19 H 1S 0.00350 -0.01587 0.05608 -0.11145 -0.04949 155 2S 0.00438 -0.00904 0.01647 -0.04731 -0.01845 156 20 H 1S 0.00350 0.01587 0.05608 0.11145 0.04949 157 2S 0.00438 0.00904 0.01647 0.04731 0.01845 158 21 H 1S 0.00563 0.00000 0.11789 0.00000 0.00000 159 2S 0.00069 0.00000 0.03919 0.00000 0.00000 160 22 O 1S -0.00040 0.00740 0.06977 0.02365 0.01386 161 2S 0.00086 -0.01624 -0.16285 -0.05590 -0.03069 162 2PX -0.00147 0.00514 -0.04045 0.12306 0.06184 163 2PY 0.01218 -0.01778 0.10122 -0.18269 -0.10709 164 2PZ 0.00340 -0.00707 0.08531 -0.05074 -0.02951 165 3S 0.00176 -0.02376 -0.21441 -0.06859 -0.05020 166 3PX 0.00045 0.00186 -0.01495 0.06007 0.02627 167 3PY 0.00513 -0.00621 0.04073 -0.08557 -0.04720 168 3PZ 0.00170 -0.00426 0.04645 -0.02023 -0.01409 169 4XX -0.00016 0.00089 -0.00013 0.00463 0.00293 170 4YY -0.00036 0.00108 0.00066 0.00273 0.00227 171 4ZZ 0.00037 -0.00002 0.00964 -0.00354 -0.00125 172 4XY -0.00018 -0.00028 -0.00005 -0.00574 -0.00244 173 4XZ -0.00006 0.00012 0.00058 0.00442 0.00206 174 4YZ 0.00100 -0.00056 0.00459 -0.00758 -0.00416 175 23 O 1S -0.00040 -0.00740 0.06977 -0.02365 -0.01386 176 2S 0.00086 0.01624 -0.16285 0.05590 0.03069 177 2PX -0.00147 -0.00514 -0.04045 -0.12306 -0.06184 178 2PY 0.01218 0.01778 0.10122 0.18269 0.10709 179 2PZ -0.00340 -0.00707 -0.08531 -0.05074 -0.02951 180 3S 0.00176 0.02376 -0.21441 0.06859 0.05020 181 3PX 0.00045 -0.00186 -0.01495 -0.06007 -0.02627 182 3PY 0.00513 0.00621 0.04073 0.08557 0.04720 183 3PZ -0.00170 -0.00426 -0.04645 -0.02023 -0.01409 184 4XX -0.00016 -0.00089 -0.00013 -0.00463 -0.00293 185 4YY -0.00036 -0.00108 0.00066 -0.00273 -0.00227 186 4ZZ 0.00037 0.00002 0.00964 0.00354 0.00125 187 4XY -0.00018 0.00028 -0.00005 0.00574 0.00244 188 4XZ 0.00006 0.00012 -0.00058 0.00442 0.00206 189 4YZ -0.00100 -0.00056 -0.00459 -0.00758 -0.00416 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 1 1 C 1S -0.10190 0.01259 -0.00928 0.00853 0.05985 2 2S 0.20613 -0.02572 0.01815 -0.01987 -0.12489 3 2PX 0.00522 0.01583 -0.02813 -0.00686 -0.07698 4 2PY 0.00490 0.01668 -0.03677 -0.02443 -0.01421 5 2PZ -0.07417 -0.02937 0.01522 0.20214 0.11460 6 3S 0.19023 -0.02822 0.02650 -0.02165 -0.13288 7 3PX 0.01128 0.00518 -0.00890 0.00106 -0.04248 8 3PY 0.00390 0.01203 -0.01482 -0.00525 -0.00404 9 3PZ -0.03168 -0.01518 0.01006 0.08185 0.04979 10 4XX -0.00814 0.00227 -0.00144 -0.00172 0.01136 11 4YY -0.00824 0.00105 -0.00208 0.00014 0.00658 12 4ZZ 0.00398 -0.00035 -0.00028 -0.00246 -0.01070 13 4XY 0.00022 0.00117 -0.00057 0.00175 -0.00372 14 4XZ 0.00058 0.00018 -0.00157 -0.00197 -0.00131 15 4YZ -0.00177 0.00014 -0.00179 -0.00068 0.00208 16 2 H 1S 0.11594 0.00614 -0.00300 -0.11394 -0.12717 17 2S 0.05033 0.00713 -0.00330 -0.06907 -0.07882 18 3 C 1S 0.05845 -0.01090 -0.00235 0.00660 -0.06596 19 2S -0.11866 0.02267 0.00933 -0.01361 0.13624 20 2PX 0.11860 -0.05577 0.02868 0.16568 -0.08020 21 2PY -0.03663 0.02237 -0.04194 -0.07606 0.03238 22 2PZ -0.13440 0.00829 0.00182 0.11883 -0.07721 23 3S -0.10308 0.02505 -0.00649 -0.02696 0.13748 24 3PX 0.03833 -0.01641 0.00088 0.05351 -0.04403 25 3PY -0.01229 0.00564 -0.02135 -0.02402 0.01681 26 3PZ -0.03056 0.00052 -0.00088 0.03598 -0.02319 27 4XX 0.00655 -0.00074 -0.00002 -0.00106 0.00152 28 4YY 0.00366 -0.00084 -0.00057 -0.00135 -0.00217 29 4ZZ -0.00402 0.00138 0.00071 -0.00242 -0.00884 30 4XY 0.00165 -0.00084 -0.00177 0.00235 -0.00539 31 4XZ -0.00623 0.00036 -0.00056 0.00215 0.01050 32 4YZ 0.00205 -0.00071 -0.00017 0.00033 -0.00428 33 4 H 1S -0.06479 0.03302 -0.01749 -0.11824 0.12807 34 2S -0.02650 0.02056 -0.01780 -0.07924 0.07733 35 5 C 1S 0.05845 -0.01090 -0.00235 0.00660 0.06596 36 2S -0.11866 0.02267 0.00933 -0.01361 -0.13624 37 2PX 0.11860 -0.05577 0.02868 0.16568 0.08020 38 2PY -0.03663 0.02237 -0.04194 -0.07606 -0.03238 39 2PZ 0.13440 -0.00829 -0.00182 -0.11883 -0.07721 40 3S -0.10308 0.02505 -0.00649 -0.02696 -0.13748 41 3PX 0.03833 -0.01641 0.00088 0.05351 0.04403 42 3PY -0.01229 0.00564 -0.02135 -0.02402 -0.01681 43 3PZ 0.03056 -0.00052 0.00088 -0.03598 -0.02319 44 4XX 0.00655 -0.00074 -0.00002 -0.00106 -0.00152 45 4YY 0.00366 -0.00084 -0.00057 -0.00135 0.00217 46 4ZZ -0.00402 0.00138 0.00071 -0.00242 0.00884 47 4XY 0.00165 -0.00084 -0.00177 0.00235 0.00539 48 4XZ 0.00623 -0.00036 0.00056 -0.00215 0.01050 49 4YZ -0.00205 0.00071 0.00017 -0.00033 -0.00428 50 6 H 1S -0.06479 0.03302 -0.01749 -0.11824 -0.12807 51 2S -0.02650 0.02056 -0.01780 -0.07924 -0.07733 52 7 C 1S -0.10190 0.01259 -0.00928 0.00853 -0.05985 53 2S 0.20613 -0.02572 0.01815 -0.01987 0.12489 54 2PX 0.00522 0.01583 -0.02813 -0.00686 0.07698 55 2PY 0.00490 0.01668 -0.03677 -0.02443 0.01421 56 2PZ 0.07417 0.02937 -0.01522 -0.20214 0.11460 57 3S 0.19023 -0.02822 0.02650 -0.02165 0.13288 58 3PX 0.01128 0.00518 -0.00890 0.00106 0.04248 59 3PY 0.00390 0.01203 -0.01482 -0.00525 0.00404 60 3PZ 0.03168 0.01518 -0.01006 -0.08185 0.04979 61 4XX -0.00814 0.00227 -0.00144 -0.00172 -0.01136 62 4YY -0.00824 0.00105 -0.00208 0.00014 -0.00658 63 4ZZ 0.00398 -0.00035 -0.00028 -0.00246 0.01070 64 4XY 0.00022 0.00117 -0.00057 0.00175 0.00372 65 4XZ -0.00058 -0.00018 0.00157 0.00197 -0.00131 66 4YZ 0.00177 -0.00014 0.00179 0.00068 0.00208 67 8 H 1S 0.11594 0.00614 -0.00300 -0.11394 0.12717 68 2S 0.05033 0.00713 -0.00330 -0.06907 0.07882 69 9 C 1S 0.04070 -0.00055 0.00047 0.00253 0.04567 70 2S -0.08231 0.00016 -0.00105 -0.00468 -0.09251 71 2PX -0.07204 0.04598 -0.05554 -0.09591 -0.05653 72 2PY 0.08042 0.00160 -0.02417 0.06515 0.09591 73 2PZ 0.07815 0.00869 0.00000 -0.09212 -0.03429 74 3S -0.08200 0.00458 -0.00440 -0.01097 -0.12495 75 3PX -0.02413 0.01340 -0.02142 -0.03973 -0.02435 76 3PY 0.02709 0.00453 -0.01238 0.02438 0.04122 77 3PZ 0.02369 0.00287 -0.00029 -0.03840 -0.01621 78 4XX 0.00247 0.00067 -0.00084 -0.00205 -0.00237 79 4YY 0.00245 -0.00037 0.00037 -0.00148 -0.00161 80 4ZZ -0.00226 -0.00009 -0.00018 -0.00060 0.00757 81 4XY -0.00679 0.00193 -0.00111 -0.00538 -0.00582 82 4XZ -0.00369 0.00018 -0.00057 0.00210 -0.00562 83 4YZ 0.00348 0.00053 -0.00023 -0.00268 0.00844 84 10 H 1S -0.04273 0.02717 -0.03103 -0.06040 -0.06687 85 2S -0.02045 0.02295 -0.02211 -0.03981 -0.03628 86 11 H 1S -0.04629 -0.00435 0.01782 -0.03886 -0.08954 87 2S -0.02120 -0.00130 0.01088 -0.02751 -0.05311 88 12 C 1S 0.04070 -0.00055 0.00047 0.00253 -0.04567 89 2S -0.08231 0.00016 -0.00105 -0.00468 0.09251 90 2PX -0.07204 0.04598 -0.05554 -0.09591 0.05653 91 2PY 0.08042 0.00160 -0.02417 0.06515 -0.09591 92 2PZ -0.07815 -0.00869 0.00000 0.09212 -0.03429 93 3S -0.08200 0.00458 -0.00440 -0.01097 0.12495 94 3PX -0.02413 0.01340 -0.02142 -0.03973 0.02435 95 3PY 0.02709 0.00453 -0.01238 0.02438 -0.04122 96 3PZ -0.02369 -0.00287 0.00029 0.03840 -0.01621 97 4XX 0.00247 0.00067 -0.00084 -0.00205 0.00237 98 4YY 0.00245 -0.00037 0.00037 -0.00148 0.00161 99 4ZZ -0.00226 -0.00009 -0.00018 -0.00060 -0.00757 100 4XY -0.00679 0.00193 -0.00111 -0.00538 0.00582 101 4XZ 0.00369 -0.00018 0.00057 -0.00210 -0.00562 102 4YZ -0.00348 -0.00053 0.00023 0.00268 0.00844 103 13 H 1S -0.04273 0.02717 -0.03103 -0.06040 0.06687 104 2S -0.02045 0.02295 -0.02211 -0.03981 0.03628 105 14 H 1S -0.04629 -0.00435 0.01782 -0.03886 0.08954 106 2S -0.02120 -0.00130 0.01088 -0.02751 0.05311 107 15 C 1S -0.00170 -0.00799 -0.00617 0.00293 0.00000 108 2S 0.00473 0.01625 0.01172 -0.00568 0.00000 109 2PX -0.01695 -0.04302 0.34138 -0.05962 0.00000 110 2PY 0.01517 0.20376 0.11755 0.04162 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.09022 112 3S 0.00453 0.03587 0.02022 -0.00546 0.00000 113 3PX -0.00686 -0.01506 0.14606 -0.02864 0.00000 114 3PY 0.00585 0.06427 0.04595 0.01735 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.03622 116 4XX 0.00033 0.00858 -0.00264 0.00255 0.00000 117 4YY -0.00153 -0.01014 0.00514 -0.00337 0.00000 118 4ZZ 0.00064 -0.00082 -0.00162 0.00071 0.00000 119 4XY 0.00153 0.01016 0.00346 0.00243 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00103 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00457 122 16 C 1S 0.00881 -0.00678 0.00870 -0.00118 -0.00727 123 2S -0.01985 0.01227 -0.01792 0.00209 0.01256 124 2PX -0.00648 0.13482 0.04016 0.00955 0.05799 125 2PY -0.02566 -0.05774 0.10470 -0.03578 -0.06158 126 2PZ 0.04658 0.21743 0.01427 0.03980 0.01432 127 3S -0.00692 0.03720 -0.02144 0.00964 0.02717 128 3PX -0.00647 0.04204 0.02311 0.00172 0.00902 129 3PY -0.00770 -0.01421 0.04874 -0.01169 -0.01896 130 3PZ 0.01443 0.06585 0.00114 0.01151 0.00622 131 4XX 0.00139 0.00466 -0.00661 0.00176 0.00026 132 4YY 0.00114 -0.00187 0.01051 -0.00124 -0.00206 133 4ZZ -0.00083 0.00059 -0.00177 -0.00001 0.00143 134 4XY 0.00105 0.00106 0.00002 0.00121 0.00358 135 4XZ -0.00077 -0.00165 -0.00162 0.00002 0.00633 136 4YZ 0.00099 0.00714 -0.00138 0.00408 -0.00666 137 17 C 1S 0.00881 -0.00678 0.00870 -0.00118 0.00727 138 2S -0.01985 0.01227 -0.01792 0.00209 -0.01256 139 2PX -0.00648 0.13482 0.04016 0.00955 -0.05799 140 2PY -0.02566 -0.05774 0.10470 -0.03578 0.06158 141 2PZ -0.04658 -0.21743 -0.01427 -0.03980 0.01432 142 3S -0.00692 0.03720 -0.02144 0.00964 -0.02717 143 3PX -0.00647 0.04204 0.02311 0.00172 -0.00902 144 3PY -0.00770 -0.01421 0.04874 -0.01169 0.01896 145 3PZ -0.01443 -0.06585 -0.00114 -0.01151 0.00622 146 4XX 0.00139 0.00466 -0.00661 0.00176 -0.00026 147 4YY 0.00114 -0.00187 0.01051 -0.00124 0.00206 148 4ZZ -0.00083 0.00059 -0.00177 -0.00001 -0.00143 149 4XY 0.00105 0.00106 0.00002 0.00121 -0.00358 150 4XZ 0.00077 0.00165 0.00162 -0.00002 0.00633 151 4YZ -0.00099 -0.00714 0.00138 -0.00408 -0.00666 152 18 H 1S 0.00258 0.07561 0.15177 -0.00252 0.00000 153 2S 0.00192 0.05462 0.09217 0.00226 0.00000 154 19 H 1S 0.00734 0.12868 -0.00791 0.01869 0.05128 155 2S 0.00510 0.08380 -0.00863 0.00894 0.04019 156 20 H 1S 0.00734 0.12868 -0.00791 0.01869 -0.05128 157 2S 0.00510 0.08380 -0.00863 0.00894 -0.04019 158 21 H 1S 0.00992 0.05257 -0.14686 0.03186 0.00000 159 2S 0.00326 0.03540 -0.09044 0.01691 0.00000 160 22 O 1S -0.00714 -0.03100 0.01203 -0.01353 -0.00506 161 2S 0.01759 0.07135 -0.02259 0.03027 0.01043 162 2PX -0.01271 0.03918 0.21123 -0.02026 0.04797 163 2PY 0.00052 0.02469 0.07639 -0.00496 -0.09819 164 2PZ -0.02708 -0.20564 0.02748 -0.06722 -0.01475 165 3S 0.01961 0.10270 -0.05797 0.05107 0.02823 166 3PX -0.00771 0.01898 0.11919 -0.01117 0.02383 167 3PY 0.00319 0.02179 0.04770 0.00036 -0.05228 168 3PZ -0.01600 -0.12146 0.01150 -0.03847 -0.00481 169 4XX 0.00041 0.00773 0.00411 0.00093 -0.00027 170 4YY 0.00185 0.00787 -0.00095 0.00237 -0.00100 171 4ZZ -0.00183 -0.01783 0.00217 -0.00563 -0.00138 172 4XY -0.00006 -0.00311 0.00350 -0.00141 -0.00056 173 4XZ -0.00200 -0.00442 0.01510 -0.00348 0.00187 174 4YZ 0.00171 0.00925 0.00573 0.00110 -0.00433 175 23 O 1S -0.00714 -0.03100 0.01203 -0.01353 0.00506 176 2S 0.01759 0.07135 -0.02259 0.03027 -0.01043 177 2PX -0.01271 0.03918 0.21123 -0.02026 -0.04797 178 2PY 0.00052 0.02469 0.07639 -0.00496 0.09819 179 2PZ 0.02708 0.20564 -0.02748 0.06722 -0.01475 180 3S 0.01961 0.10270 -0.05797 0.05107 -0.02823 181 3PX -0.00771 0.01898 0.11919 -0.01117 -0.02383 182 3PY 0.00319 0.02179 0.04770 0.00036 0.05228 183 3PZ 0.01600 0.12146 -0.01150 0.03847 -0.00481 184 4XX 0.00041 0.00773 0.00411 0.00093 0.00027 185 4YY 0.00185 0.00787 -0.00095 0.00237 0.00100 186 4ZZ -0.00183 -0.01783 0.00217 -0.00563 0.00138 187 4XY -0.00006 -0.00311 0.00350 -0.00141 0.00056 188 4XZ 0.00200 0.00442 -0.01510 0.00348 0.00187 189 4YZ -0.00171 -0.00925 -0.00573 -0.00110 -0.00433 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 1 1 C 1S -0.00339 0.02705 0.00009 -0.00108 -0.02666 2 2S 0.00575 -0.05463 -0.00167 0.00168 0.06291 3 2PX 0.07849 -0.01322 0.02382 0.23027 -0.06604 4 2PY 0.02755 0.02378 0.05387 -0.14843 -0.07352 5 2PZ 0.02373 0.03900 0.01060 -0.03116 0.26785 6 3S 0.01476 -0.07821 0.00696 0.01373 0.08741 7 3PX 0.03217 0.00701 0.01204 0.07457 -0.03259 8 3PY 0.01388 0.00670 0.02310 -0.05358 -0.02931 9 3PZ 0.01521 0.00840 0.01334 -0.00547 0.07494 10 4XX 0.00333 0.00633 0.00121 -0.00492 0.00201 11 4YY -0.00549 0.00123 -0.00107 0.00397 0.00213 12 4ZZ 0.00120 -0.00413 0.00074 0.00235 -0.01220 13 4XY -0.00088 0.00059 -0.00109 -0.00210 -0.00072 14 4XZ 0.00202 0.00008 0.00107 0.00380 -0.00285 15 4YZ 0.00146 0.00120 0.00204 -0.00381 -0.00061 16 2 H 1S -0.00526 -0.04744 -0.00171 0.01723 -0.14876 17 2S -0.00398 -0.03229 0.00269 0.01648 -0.15129 18 3 C 1S -0.00264 -0.02760 0.00240 0.00474 -0.00868 19 2S 0.00833 0.05881 -0.00485 -0.00977 0.02298 20 2PX -0.00837 -0.04835 0.01799 -0.17668 0.17986 21 2PY 0.02552 0.02539 0.03927 0.00436 -0.08808 22 2PZ 0.06128 -0.03368 0.00962 0.19370 0.01384 23 3S 0.00203 0.06823 -0.00680 -0.01263 0.02899 24 3PX -0.00442 -0.01266 0.00708 -0.06670 0.03024 25 3PY 0.01168 0.00263 0.02088 -0.00357 -0.02637 26 3PZ 0.01739 -0.01953 0.00208 0.07022 0.03522 27 4XX 0.00047 0.00162 0.00092 -0.00348 0.00319 28 4YY -0.00169 -0.00125 -0.00048 0.00202 -0.00013 29 4ZZ 0.00107 -0.00304 -0.00031 0.00312 -0.00826 30 4XY 0.00142 -0.00227 0.00274 -0.00258 -0.00098 31 4XZ 0.00131 0.00533 0.00071 0.00129 -0.01036 32 4YZ 0.00028 -0.00283 0.00068 -0.00043 0.00635 33 4 H 1S -0.00456 0.06595 -0.00440 0.02100 -0.10617 34 2S -0.00667 0.04509 -0.00460 0.02019 -0.10361 35 5 C 1S -0.00264 0.02760 0.00240 0.00474 0.00868 36 2S 0.00833 -0.05881 -0.00485 -0.00977 -0.02298 37 2PX -0.00837 0.04835 0.01799 -0.17668 -0.17986 38 2PY 0.02552 -0.02539 0.03927 0.00436 0.08808 39 2PZ -0.06128 -0.03368 -0.00962 -0.19370 0.01384 40 3S 0.00203 -0.06823 -0.00680 -0.01263 -0.02899 41 3PX -0.00442 0.01266 0.00708 -0.06670 -0.03024 42 3PY 0.01168 -0.00263 0.02088 -0.00357 0.02637 43 3PZ -0.01739 -0.01953 -0.00208 -0.07022 0.03522 44 4XX 0.00047 -0.00162 0.00092 -0.00348 -0.00319 45 4YY -0.00169 0.00125 -0.00048 0.00202 0.00013 46 4ZZ 0.00107 0.00304 -0.00031 0.00312 0.00826 47 4XY 0.00142 0.00227 0.00274 -0.00258 0.00098 48 4XZ -0.00131 0.00533 -0.00071 -0.00129 -0.01036 49 4YZ -0.00028 -0.00283 -0.00068 0.00043 0.00635 50 6 H 1S -0.00456 -0.06595 -0.00440 0.02100 0.10617 51 2S -0.00667 -0.04509 -0.00460 0.02019 0.10361 52 7 C 1S -0.00339 -0.02705 0.00009 -0.00108 0.02666 53 2S 0.00575 0.05463 -0.00167 0.00168 -0.06291 54 2PX 0.07849 0.01322 0.02382 0.23027 0.06604 55 2PY 0.02755 -0.02378 0.05387 -0.14843 0.07352 56 2PZ -0.02373 0.03900 -0.01060 0.03116 0.26785 57 3S 0.01476 0.07821 0.00696 0.01373 -0.08741 58 3PX 0.03217 -0.00701 0.01204 0.07457 0.03259 59 3PY 0.01388 -0.00670 0.02310 -0.05358 0.02931 60 3PZ -0.01521 0.00840 -0.01334 0.00547 0.07494 61 4XX 0.00333 -0.00633 0.00121 -0.00492 -0.00201 62 4YY -0.00549 -0.00123 -0.00107 0.00397 -0.00213 63 4ZZ 0.00120 0.00413 0.00074 0.00235 0.01220 64 4XY -0.00088 -0.00059 -0.00109 -0.00210 0.00072 65 4XZ -0.00202 0.00008 -0.00107 -0.00380 -0.00285 66 4YZ -0.00146 0.00120 -0.00204 0.00381 -0.00061 67 8 H 1S -0.00526 0.04744 -0.00171 0.01723 0.14876 68 2S -0.00398 0.03229 0.00269 0.01648 0.15129 69 9 C 1S 0.00078 0.00722 -0.00408 -0.00367 0.00875 70 2S -0.00132 -0.01265 0.00954 0.00881 -0.01490 71 2PX 0.13921 -0.05267 0.10835 -0.16393 0.14477 72 2PY 0.20973 0.00653 0.09184 0.11207 -0.02583 73 2PZ 0.00036 -0.00189 -0.02191 0.13296 0.01532 74 3S -0.00479 -0.02627 0.00948 0.02054 -0.06317 75 3PX 0.06148 -0.01886 0.05195 -0.07196 0.06738 76 3PY 0.09158 -0.00716 0.03528 0.04793 -0.00821 77 3PZ -0.00054 0.00938 -0.00667 0.06657 0.03969 78 4XX 0.00720 -0.00099 0.00402 -0.00299 -0.00019 79 4YY -0.00866 0.00046 -0.00513 0.00223 -0.00291 80 4ZZ -0.00004 0.00202 0.00104 -0.00154 0.00510 81 4XY -0.00239 -0.00244 -0.00065 -0.00408 0.00623 82 4XZ 0.00201 -0.00436 0.00163 -0.00189 0.00696 83 4YZ 0.00157 0.00105 0.00049 0.00198 0.00143 84 10 H 1S 0.09805 -0.04061 0.06511 -0.05052 0.07714 85 2S 0.07763 -0.03793 0.04254 -0.04872 0.06554 86 11 H 1S -0.13168 -0.00337 -0.06569 -0.00961 -0.01169 87 2S -0.09849 -0.00532 -0.05388 -0.01196 -0.00672 88 12 C 1S 0.00078 -0.00722 -0.00408 -0.00367 -0.00875 89 2S -0.00132 0.01265 0.00954 0.00881 0.01490 90 2PX 0.13921 0.05267 0.10835 -0.16393 -0.14477 91 2PY 0.20973 -0.00653 0.09184 0.11207 0.02583 92 2PZ -0.00036 -0.00189 0.02191 -0.13296 0.01532 93 3S -0.00479 0.02627 0.00948 0.02054 0.06317 94 3PX 0.06148 0.01886 0.05195 -0.07196 -0.06738 95 3PY 0.09158 0.00716 0.03528 0.04793 0.00821 96 3PZ 0.00054 0.00938 0.00667 -0.06657 0.03969 97 4XX 0.00720 0.00099 0.00402 -0.00299 0.00019 98 4YY -0.00866 -0.00046 -0.00513 0.00223 0.00291 99 4ZZ -0.00004 -0.00202 0.00104 -0.00154 -0.00510 100 4XY -0.00239 0.00244 -0.00065 -0.00408 -0.00623 101 4XZ -0.00201 -0.00436 -0.00163 0.00189 0.00696 102 4YZ -0.00157 0.00105 -0.00049 -0.00198 0.00143 103 13 H 1S 0.09805 0.04061 0.06511 -0.05052 -0.07714 104 2S 0.07763 0.03793 0.04254 -0.04872 -0.06554 105 14 H 1S -0.13168 0.00337 -0.06569 -0.00961 0.01169 106 2S -0.09849 0.00532 -0.05388 -0.01196 0.00672 107 15 C 1S 0.01422 0.00000 -0.02213 -0.00481 0.00000 108 2S -0.02953 0.00000 0.04356 0.01004 0.00000 109 2PX 0.16278 0.00000 -0.02319 -0.04745 0.00000 110 2PY -0.14653 0.00000 0.26768 0.01864 0.00000 111 2PZ 0.00000 -0.19258 0.00000 0.00000 -0.03019 112 3S -0.03599 0.00000 0.06235 0.01051 0.00000 113 3PX 0.06678 0.00000 -0.00883 -0.01647 0.00000 114 3PY -0.05679 0.00000 0.09990 0.00636 0.00000 115 3PZ 0.00000 -0.08481 0.00000 0.00000 -0.00596 116 4XX -0.01538 0.00000 0.01591 0.00455 0.00000 117 4YY -0.00215 0.00000 0.01171 0.00168 0.00000 118 4ZZ 0.01758 0.00000 -0.02779 -0.00656 0.00000 119 4XY -0.00029 0.00000 0.00578 -0.00232 0.00000 120 4XZ 0.00000 -0.00421 0.00000 0.00000 -0.00341 121 4YZ 0.00000 0.00857 0.00000 0.00000 0.00155 122 16 C 1S 0.01976 0.03907 -0.00120 -0.00037 0.01173 123 2S -0.04490 -0.07672 0.00594 0.00410 -0.01812 124 2PX 0.05038 -0.19270 -0.20314 -0.02444 -0.02226 125 2PY -0.06113 0.11929 0.07440 0.03506 -0.00411 126 2PZ -0.00025 -0.06445 0.00050 0.01624 -0.00907 127 3S -0.05323 -0.13103 0.00425 -0.00471 -0.08514 128 3PX 0.01711 -0.05473 -0.07790 -0.00590 -0.00029 129 3PY -0.02731 0.03238 0.01621 0.01108 -0.00800 130 3PZ -0.00923 0.00143 0.00218 0.00684 0.02887 131 4XX 0.00053 -0.00159 -0.00341 -0.00105 0.00098 132 4YY 0.00564 0.00749 0.00364 0.00229 -0.00063 133 4ZZ -0.00143 -0.00156 -0.00209 -0.00056 0.00204 134 4XY 0.00215 -0.00508 -0.00267 -0.00240 0.00031 135 4XZ 0.00247 -0.02117 -0.00408 -0.00022 -0.00355 136 4YZ -0.00290 0.01267 0.00595 -0.00017 -0.00031 137 17 C 1S 0.01976 -0.03907 -0.00120 -0.00037 -0.01173 138 2S -0.04490 0.07672 0.00594 0.00410 0.01812 139 2PX 0.05038 0.19270 -0.20314 -0.02444 0.02226 140 2PY -0.06113 -0.11929 0.07440 0.03506 0.00411 141 2PZ 0.00025 -0.06445 -0.00050 -0.01624 -0.00907 142 3S -0.05323 0.13103 0.00425 -0.00471 0.08514 143 3PX 0.01711 0.05473 -0.07790 -0.00590 0.00029 144 3PY -0.02731 -0.03238 0.01621 0.01108 0.00800 145 3PZ 0.00923 0.00143 -0.00218 -0.00684 0.02887 146 4XX 0.00053 0.00159 -0.00341 -0.00105 -0.00098 147 4YY 0.00564 -0.00749 0.00364 0.00229 0.00063 148 4ZZ -0.00143 0.00156 -0.00209 -0.00056 -0.00204 149 4XY 0.00215 0.00508 -0.00267 -0.00240 -0.00031 150 4XZ -0.00247 -0.02117 0.00408 0.00022 -0.00355 151 4YZ 0.00290 0.01267 -0.00595 0.00017 -0.00031 152 18 H 1S -0.03417 0.00000 0.14778 -0.00072 0.00000 153 2S -0.02392 0.00000 0.10844 -0.00331 0.00000 154 19 H 1S 0.01762 -0.17739 -0.09700 -0.00891 -0.02029 155 2S 0.02826 -0.13970 -0.07205 -0.00585 -0.01263 156 20 H 1S 0.01762 0.17739 -0.09700 -0.00891 0.02029 157 2S 0.02826 0.13970 -0.07205 -0.00585 0.01263 158 21 H 1S -0.12956 0.00000 0.08189 0.03917 0.00000 159 2S -0.09073 0.00000 0.05735 0.03257 0.00000 160 22 O 1S -0.01026 0.01717 0.01852 0.00591 0.00590 161 2S 0.02376 -0.03781 -0.04254 -0.01225 -0.00927 162 2PX -0.02735 -0.06184 0.09745 0.02819 0.03726 163 2PY 0.12914 0.22474 -0.19754 -0.04916 0.02977 164 2PZ 0.05490 0.03585 -0.03817 0.01559 0.03588 165 3S 0.04566 -0.08337 -0.07698 -0.02608 -0.03741 166 3PX -0.00898 -0.02658 0.05152 0.01715 0.02474 167 3PY 0.06853 0.11872 -0.10833 -0.02770 0.02347 168 3PZ 0.02779 0.01194 -0.01586 0.01336 0.01959 169 4XX -0.00297 0.00340 0.00022 0.00108 0.00230 170 4YY -0.00430 0.00124 0.00751 0.00016 0.00019 171 4ZZ 0.00404 0.00197 -0.00337 0.00143 0.00256 172 4XY 0.00456 0.00008 -0.00245 -0.00178 -0.00047 173 4XZ 0.00088 -0.00240 0.00407 0.00080 0.00167 174 4YZ 0.00539 0.00936 -0.00788 -0.00225 0.00096 175 23 O 1S -0.01026 -0.01717 0.01852 0.00591 -0.00590 176 2S 0.02376 0.03781 -0.04254 -0.01225 0.00927 177 2PX -0.02735 0.06184 0.09745 0.02819 -0.03726 178 2PY 0.12914 -0.22474 -0.19754 -0.04916 -0.02977 179 2PZ -0.05490 0.03585 0.03817 -0.01559 0.03588 180 3S 0.04566 0.08337 -0.07698 -0.02608 0.03741 181 3PX -0.00898 0.02658 0.05152 0.01715 -0.02474 182 3PY 0.06853 -0.11872 -0.10833 -0.02770 -0.02347 183 3PZ -0.02779 0.01194 0.01586 -0.01336 0.01959 184 4XX -0.00297 -0.00340 0.00022 0.00108 -0.00230 185 4YY -0.00430 -0.00124 0.00751 0.00016 -0.00019 186 4ZZ 0.00404 -0.00197 -0.00337 0.00143 -0.00256 187 4XY 0.00456 -0.00008 -0.00245 -0.00178 0.00047 188 4XZ -0.00088 -0.00240 -0.00407 -0.00080 0.00167 189 4YZ -0.00539 0.00936 0.00788 0.00225 0.00096 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35122 -0.34582 1 1 C 1S 0.00040 -0.00306 0.00569 -0.00694 0.00639 2 2S -0.00152 0.00761 -0.01714 0.01700 -0.01794 3 2PX -0.03663 -0.02875 -0.04276 0.03906 0.07082 4 2PY 0.01289 -0.01470 -0.06013 0.02596 0.10673 5 2PZ -0.02943 0.03147 -0.12610 0.03718 -0.02178 6 3S -0.00560 0.00985 0.02466 0.02034 -0.00484 7 3PX 0.01708 -0.01243 -0.03422 0.03628 0.05151 8 3PY -0.01383 -0.00447 -0.05209 0.01225 0.05845 9 3PZ -0.01081 -0.00060 -0.01707 0.00500 -0.00418 10 4XX -0.00053 0.00268 -0.00611 0.00421 -0.00654 11 4YY -0.00088 -0.00260 0.00103 -0.00418 0.00645 12 4ZZ 0.00270 -0.00227 0.00597 -0.00113 0.00453 13 4XY 0.00120 0.00003 0.00078 -0.00186 0.00081 14 4XZ -0.01047 0.00385 -0.00075 0.00121 0.00122 15 4YZ 0.00422 -0.00450 -0.00171 0.00076 0.00246 16 2 H 1S 0.02110 -0.01890 0.07140 -0.01558 0.02343 17 2S 0.02029 -0.02646 0.07456 -0.03204 0.02578 18 3 C 1S -0.01887 0.00412 0.00774 -0.00532 0.00793 19 2S 0.04386 -0.00808 -0.00948 0.01313 -0.01959 20 2PX 0.12421 -0.03032 -0.05110 0.00123 0.01029 21 2PY -0.07043 -0.00826 -0.01642 0.01407 0.12820 22 2PZ 0.18942 -0.11923 -0.00623 -0.00273 0.08253 23 3S 0.06863 -0.01607 -0.08487 0.02837 -0.00543 24 3PX 0.04608 -0.01359 -0.05041 0.00503 0.01503 25 3PY -0.02685 -0.01343 -0.00883 -0.00310 0.07370 26 3PZ 0.05036 -0.03664 -0.02489 -0.00253 0.02836 27 4XX -0.00860 0.00450 -0.00298 0.00221 0.00022 28 4YY -0.00332 0.00156 0.00136 -0.00071 -0.00004 29 4ZZ 0.00574 -0.00241 0.00511 -0.00115 0.00060 30 4XY 0.00520 -0.00400 -0.00151 0.00003 0.00542 31 4XZ -0.00237 0.00049 0.00159 0.00081 0.00109 32 4YZ 0.00132 -0.00129 0.00157 -0.00126 0.00261 33 4 H 1S -0.12062 0.04943 0.01527 0.01175 -0.01044 34 2S -0.11935 0.04867 0.00095 0.00445 -0.01305 35 5 C 1S -0.01887 0.00412 -0.00774 0.00532 0.00793 36 2S 0.04386 -0.00808 0.00948 -0.01313 -0.01959 37 2PX 0.12421 -0.03032 0.05110 -0.00123 0.01029 38 2PY -0.07043 -0.00826 0.01642 -0.01407 0.12820 39 2PZ -0.18942 0.11923 -0.00623 -0.00273 -0.08253 40 3S 0.06863 -0.01607 0.08487 -0.02837 -0.00543 41 3PX 0.04608 -0.01359 0.05041 -0.00503 0.01503 42 3PY -0.02685 -0.01343 0.00883 0.00310 0.07370 43 3PZ -0.05036 0.03664 -0.02489 -0.00253 -0.02836 44 4XX -0.00860 0.00450 0.00298 -0.00221 0.00022 45 4YY -0.00332 0.00156 -0.00136 0.00071 -0.00004 46 4ZZ 0.00574 -0.00241 -0.00511 0.00115 0.00060 47 4XY 0.00520 -0.00400 0.00151 -0.00003 0.00542 48 4XZ 0.00237 -0.00049 0.00159 0.00081 -0.00109 49 4YZ -0.00132 0.00129 0.00157 -0.00126 -0.00261 50 6 H 1S -0.12062 0.04943 -0.01527 -0.01175 -0.01044 51 2S -0.11935 0.04867 -0.00095 -0.00445 -0.01305 52 7 C 1S 0.00040 -0.00306 -0.00569 0.00694 0.00639 53 2S -0.00152 0.00761 0.01714 -0.01700 -0.01794 54 2PX -0.03663 -0.02875 0.04276 -0.03906 0.07082 55 2PY 0.01289 -0.01470 0.06013 -0.02596 0.10673 56 2PZ 0.02943 -0.03147 -0.12610 0.03718 0.02178 57 3S -0.00560 0.00985 -0.02466 -0.02034 -0.00484 58 3PX 0.01708 -0.01243 0.03422 -0.03628 0.05151 59 3PY -0.01383 -0.00447 0.05209 -0.01225 0.05845 60 3PZ 0.01081 0.00060 -0.01707 0.00500 0.00418 61 4XX -0.00053 0.00268 0.00611 -0.00421 -0.00654 62 4YY -0.00088 -0.00260 -0.00103 0.00418 0.00645 63 4ZZ 0.00270 -0.00227 -0.00597 0.00113 0.00453 64 4XY 0.00120 0.00003 -0.00078 0.00186 0.00081 65 4XZ 0.01047 -0.00385 -0.00075 0.00121 -0.00122 66 4YZ -0.00422 0.00450 -0.00171 0.00076 -0.00246 67 8 H 1S 0.02110 -0.01890 -0.07140 0.01558 0.02343 68 2S 0.02029 -0.02646 -0.07456 0.03204 0.02578 69 9 C 1S 0.01876 -0.01127 -0.00689 0.00207 0.00178 70 2S -0.04061 0.02634 0.00955 -0.00665 -0.00152 71 2PX 0.12412 -0.02469 0.11372 -0.10291 -0.05863 72 2PY -0.08390 0.07647 0.16721 -0.14312 -0.08431 73 2PZ 0.19856 -0.13931 -0.00467 -0.00122 -0.06107 74 3S -0.07968 0.03234 0.06563 -0.00146 -0.01410 75 3PX 0.05447 -0.01563 0.03578 -0.05111 -0.02359 76 3PY -0.05125 0.03442 0.08253 -0.05880 -0.04111 77 3PZ 0.08020 -0.06417 -0.02462 0.00650 -0.03077 78 4XX 0.00881 -0.00108 0.00714 -0.00655 -0.00993 79 4YY 0.00295 -0.00628 -0.00587 0.00632 0.00833 80 4ZZ -0.00641 0.00440 -0.00262 0.00034 0.00195 81 4XY 0.00390 -0.00250 -0.00326 0.00188 0.00152 82 4XZ 0.00093 0.00023 0.00928 -0.00755 -0.00009 83 4YZ 0.00007 0.00016 0.00960 -0.00888 -0.00010 84 10 H 1S 0.09376 -0.02340 0.10128 -0.08859 -0.06537 85 2S 0.09646 -0.01921 0.09988 -0.08332 -0.06320 86 11 H 1S 0.05308 -0.06147 -0.11851 0.10653 0.05198 87 2S 0.04645 -0.06008 -0.11141 0.10364 0.05396 88 12 C 1S 0.01876 -0.01127 0.00689 -0.00207 0.00178 89 2S -0.04061 0.02634 -0.00955 0.00665 -0.00152 90 2PX 0.12412 -0.02469 -0.11372 0.10291 -0.05863 91 2PY -0.08390 0.07647 -0.16721 0.14312 -0.08431 92 2PZ -0.19856 0.13931 -0.00467 -0.00122 0.06107 93 3S -0.07968 0.03234 -0.06563 0.00146 -0.01410 94 3PX 0.05447 -0.01563 -0.03578 0.05111 -0.02359 95 3PY -0.05125 0.03442 -0.08253 0.05880 -0.04111 96 3PZ -0.08020 0.06417 -0.02462 0.00650 0.03077 97 4XX 0.00881 -0.00108 -0.00714 0.00655 -0.00993 98 4YY 0.00295 -0.00628 0.00587 -0.00632 0.00833 99 4ZZ -0.00641 0.00440 0.00262 -0.00034 0.00195 100 4XY 0.00390 -0.00250 0.00326 -0.00188 0.00152 101 4XZ -0.00093 -0.00023 0.00928 -0.00755 0.00009 102 4YZ -0.00007 -0.00016 0.00960 -0.00888 0.00010 103 13 H 1S 0.09376 -0.02340 -0.10128 0.08859 -0.06537 104 2S 0.09646 -0.01921 -0.09988 0.08332 -0.06320 105 14 H 1S 0.05308 -0.06147 0.11851 -0.10653 0.05198 106 2S 0.04645 -0.06008 0.11141 -0.10364 0.05396 107 15 C 1S -0.01609 -0.02996 0.00000 0.00000 -0.02289 108 2S 0.04087 0.07408 0.00000 0.00000 0.05583 109 2PX -0.05923 -0.10351 0.00000 0.00000 0.20381 110 2PY -0.07047 -0.12798 0.00000 0.00000 -0.03518 111 2PZ 0.00000 0.00000 -0.07725 -0.13488 0.00000 112 3S 0.04017 0.07741 0.00000 0.00000 0.07810 113 3PX -0.02011 -0.02764 0.00000 0.00000 0.05908 114 3PY -0.02300 -0.05227 0.00000 0.00000 -0.03717 115 3PZ 0.00000 0.00000 -0.00729 0.00273 0.00000 116 4XX 0.00452 0.00872 0.00000 0.00000 -0.01488 117 4YY 0.00215 0.00366 0.00000 0.00000 0.01380 118 4ZZ -0.00706 -0.01381 0.00000 0.00000 -0.00258 119 4XY -0.00714 -0.01401 0.00000 0.00000 0.01270 120 4XZ 0.00000 0.00000 -0.01705 -0.01358 0.00000 121 4YZ 0.00000 0.00000 0.00320 0.01641 0.00000 122 16 C 1S 0.00534 0.01142 0.01225 0.01536 0.00449 123 2S -0.01186 -0.02436 -0.02571 -0.03472 -0.01600 124 2PX 0.02577 0.04962 -0.04139 0.07339 -0.07948 125 2PY 0.06314 0.11953 -0.09594 -0.08539 -0.14542 126 2PZ 0.11715 0.23056 -0.00448 0.02354 0.18097 127 3S -0.02478 -0.04559 -0.05281 -0.07143 -0.00436 128 3PX 0.00506 0.02491 -0.02717 0.00325 -0.06467 129 3PY 0.03412 0.05478 -0.06074 -0.00088 -0.08095 130 3PZ 0.02752 0.05937 0.02004 0.06540 0.05890 131 4XX 0.00384 0.00628 0.00549 0.00160 0.01066 132 4YY 0.00330 0.00954 -0.00704 -0.01074 -0.00084 133 4ZZ -0.00438 -0.00880 0.00349 0.01019 -0.00549 134 4XY -0.00491 -0.00893 0.00346 0.00605 -0.00358 135 4XZ 0.00192 0.00363 -0.00540 0.00106 0.00793 136 4YZ -0.00344 -0.00532 -0.00403 0.00057 -0.00014 137 17 C 1S 0.00534 0.01142 -0.01225 -0.01536 0.00449 138 2S -0.01186 -0.02436 0.02571 0.03472 -0.01600 139 2PX 0.02577 0.04962 0.04139 -0.07339 -0.07948 140 2PY 0.06314 0.11953 0.09594 0.08539 -0.14542 141 2PZ -0.11715 -0.23056 -0.00448 0.02354 -0.18097 142 3S -0.02478 -0.04559 0.05281 0.07143 -0.00436 143 3PX 0.00506 0.02491 0.02717 -0.00325 -0.06467 144 3PY 0.03412 0.05478 0.06074 0.00088 -0.08095 145 3PZ -0.02752 -0.05937 0.02004 0.06540 -0.05890 146 4XX 0.00384 0.00628 -0.00549 -0.00160 0.01066 147 4YY 0.00330 0.00954 0.00704 0.01074 -0.00084 148 4ZZ -0.00438 -0.00880 -0.00349 -0.01019 -0.00549 149 4XY -0.00491 -0.00893 -0.00346 -0.00605 -0.00358 150 4XZ -0.00192 -0.00363 -0.00540 0.00106 -0.00793 151 4YZ 0.00344 0.00532 -0.00403 0.00057 0.00014 152 18 H 1S -0.03778 -0.06862 0.00000 0.00000 0.09777 153 2S -0.04368 -0.07983 0.00000 0.00000 0.09747 154 19 H 1S 0.04798 0.08532 -0.01200 0.04001 0.06526 155 2S 0.05588 0.08500 -0.00471 0.03844 0.07198 156 20 H 1S 0.04798 0.08532 0.01200 -0.04001 0.06526 157 2S 0.05588 0.08500 0.00471 -0.03844 0.07198 158 21 H 1S 0.04897 0.09043 0.00000 0.00000 -0.12353 159 2S 0.03183 0.07225 0.00000 0.00000 -0.13817 160 22 O 1S 0.02070 0.03800 0.01960 0.03004 0.01775 161 2S -0.04029 -0.07516 -0.03676 -0.06078 -0.03509 162 2PX 0.04929 0.11015 0.22334 0.13253 -0.10197 163 2PY -0.05045 -0.09545 0.08872 -0.02276 -0.07135 164 2PZ 0.10205 0.19222 0.14308 0.33746 0.12040 165 3S -0.10017 -0.17960 -0.09461 -0.10686 -0.08846 166 3PX 0.02972 0.06857 0.14882 0.09403 -0.06639 167 3PY -0.03129 -0.06242 0.06556 -0.01544 -0.05530 168 3PZ 0.06373 0.12128 0.09069 0.22419 0.07443 169 4XX 0.00360 0.00686 0.00646 0.00016 -0.00655 170 4YY -0.00132 -0.00310 -0.00290 -0.00206 0.00656 171 4ZZ 0.00800 0.01402 0.00758 0.01585 0.00857 172 4XY -0.00198 -0.00374 -0.00015 -0.00069 0.00437 173 4XZ 0.00085 0.00260 0.01085 0.01030 -0.00481 174 4YZ -0.00077 -0.00114 0.00273 -0.00340 0.00057 175 23 O 1S 0.02070 0.03800 -0.01960 -0.03004 0.01775 176 2S -0.04029 -0.07516 0.03676 0.06078 -0.03509 177 2PX 0.04929 0.11015 -0.22334 -0.13253 -0.10197 178 2PY -0.05045 -0.09545 -0.08872 0.02276 -0.07135 179 2PZ -0.10205 -0.19222 0.14308 0.33746 -0.12040 180 3S -0.10017 -0.17960 0.09461 0.10686 -0.08846 181 3PX 0.02972 0.06857 -0.14882 -0.09403 -0.06639 182 3PY -0.03129 -0.06242 -0.06556 0.01544 -0.05530 183 3PZ -0.06373 -0.12128 0.09069 0.22419 -0.07443 184 4XX 0.00360 0.00686 -0.00646 -0.00016 -0.00655 185 4YY -0.00132 -0.00310 0.00290 0.00206 0.00656 186 4ZZ 0.00800 0.01402 -0.00758 -0.01585 0.00857 187 4XY -0.00198 -0.00374 0.00015 0.00069 0.00437 188 4XZ -0.00085 -0.00260 0.01085 0.01030 0.00481 189 4YZ 0.00077 0.00114 0.00273 -0.00340 -0.00057 36 37 38 39 40 O O O O O Eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19649 1 1 C 1S -0.00831 0.00159 -0.00140 -0.01294 -0.01335 2 2S 0.02228 0.00059 0.00836 0.02454 0.02678 3 2PX 0.07338 0.21866 -0.01470 0.07731 0.14973 4 2PY -0.07252 -0.14628 -0.06570 0.10773 0.26162 5 2PZ 0.02892 0.02818 0.19003 0.06197 0.08044 6 3S 0.00845 -0.04623 -0.01564 0.06980 0.05650 7 3PX 0.03593 0.08810 -0.01112 0.04909 0.11546 8 3PY -0.03483 -0.05218 -0.02139 0.06685 0.21432 9 3PZ 0.00696 -0.02673 0.05531 0.06266 0.03313 10 4XX 0.00331 -0.00153 0.01063 -0.00495 -0.00610 11 4YY -0.00402 0.00652 0.00654 0.00236 0.00661 12 4ZZ -0.00127 -0.00334 -0.02105 -0.00185 -0.00182 13 4XY -0.00270 -0.00274 -0.00449 -0.01141 -0.00600 14 4XZ 0.00262 0.00791 0.00111 0.00085 0.00136 15 4YZ -0.00195 -0.00372 0.00367 0.00536 0.00226 16 2 H 1S -0.01499 -0.02974 -0.15642 -0.02270 -0.02019 17 2S -0.01828 -0.04243 -0.17273 -0.02416 -0.04835 18 3 C 1S -0.00562 0.00161 0.00440 0.00854 0.00570 19 2S 0.01404 -0.01629 -0.01510 -0.00722 -0.01367 20 2PX -0.05923 -0.19791 0.01169 0.08589 0.03636 21 2PY -0.00114 0.05412 0.01190 0.26886 0.18934 22 2PZ -0.00337 0.01736 -0.21746 0.00212 0.02686 23 3S 0.01911 0.08275 -0.00605 -0.06366 0.02568 24 3PX -0.01867 -0.02448 0.01530 0.04375 0.05452 25 3PY -0.01690 0.00130 0.00421 0.17108 0.12805 26 3PZ -0.00363 0.04637 -0.07765 0.00612 0.05781 27 4XX 0.00205 0.00375 0.00974 0.00653 0.00803 28 4YY -0.00034 0.00214 0.00235 -0.00031 -0.00260 29 4ZZ -0.00066 -0.00099 -0.00965 -0.00103 -0.00290 30 4XY -0.00395 -0.00628 -0.00529 0.00253 0.00678 31 4XZ 0.00525 0.01616 0.00470 0.00518 -0.00061 32 4YZ -0.00033 -0.00446 -0.00060 0.00713 -0.01348 33 4 H 1S 0.04532 0.12959 0.07677 0.02526 0.02834 34 2S 0.04318 0.15999 0.08732 0.02212 0.04489 35 5 C 1S 0.00562 -0.00161 0.00440 0.00854 -0.00570 36 2S -0.01404 0.01629 -0.01510 -0.00722 0.01367 37 2PX 0.05923 0.19791 0.01169 0.08589 -0.03636 38 2PY 0.00114 -0.05412 0.01190 0.26886 -0.18934 39 2PZ -0.00337 0.01736 0.21746 -0.00212 0.02686 40 3S -0.01911 -0.08275 -0.00605 -0.06366 -0.02568 41 3PX 0.01867 0.02448 0.01530 0.04375 -0.05452 42 3PY 0.01690 -0.00130 0.00421 0.17108 -0.12805 43 3PZ -0.00363 0.04637 0.07765 -0.00612 0.05781 44 4XX -0.00205 -0.00375 0.00974 0.00653 -0.00803 45 4YY 0.00034 -0.00214 0.00235 -0.00031 0.00260 46 4ZZ 0.00066 0.00099 -0.00965 -0.00103 0.00290 47 4XY 0.00395 0.00628 -0.00529 0.00253 -0.00678 48 4XZ 0.00525 0.01616 -0.00470 -0.00518 -0.00061 49 4YZ -0.00033 -0.00446 0.00060 -0.00713 -0.01348 50 6 H 1S -0.04532 -0.12959 0.07677 0.02526 -0.02834 51 2S -0.04318 -0.15999 0.08732 0.02212 -0.04489 52 7 C 1S 0.00831 -0.00159 -0.00140 -0.01294 0.01335 53 2S -0.02228 -0.00059 0.00836 0.02454 -0.02678 54 2PX -0.07338 -0.21866 -0.01470 0.07731 -0.14973 55 2PY 0.07252 0.14628 -0.06570 0.10773 -0.26162 56 2PZ 0.02892 0.02818 -0.19003 -0.06197 0.08044 57 3S -0.00845 0.04623 -0.01564 0.06980 -0.05650 58 3PX -0.03593 -0.08810 -0.01112 0.04909 -0.11546 59 3PY 0.03483 0.05218 -0.02139 0.06685 -0.21432 60 3PZ 0.00696 -0.02673 -0.05531 -0.06266 0.03313 61 4XX -0.00331 0.00153 0.01063 -0.00495 0.00610 62 4YY 0.00402 -0.00652 0.00654 0.00236 -0.00661 63 4ZZ 0.00127 0.00334 -0.02105 -0.00185 0.00182 64 4XY 0.00270 0.00274 -0.00449 -0.01141 0.00600 65 4XZ 0.00262 0.00791 -0.00111 -0.00085 0.00136 66 4YZ -0.00195 -0.00372 -0.00367 -0.00536 0.00226 67 8 H 1S 0.01499 0.02974 -0.15642 -0.02270 0.02019 68 2S 0.01828 0.04243 -0.17273 -0.02416 0.04835 69 9 C 1S 0.00465 0.00714 0.00600 -0.00321 0.00759 70 2S -0.00902 -0.01881 -0.01693 0.00825 -0.01060 71 2PX -0.00312 0.21043 -0.02780 -0.04124 0.04987 72 2PY -0.15293 -0.11088 0.03084 -0.01511 0.06442 73 2PZ -0.00854 -0.01624 0.26997 0.06315 0.01228 74 3S -0.02725 -0.04951 -0.00458 0.01193 -0.08240 75 3PX -0.00680 0.11143 -0.02324 0.00288 0.01924 76 3PY -0.08220 -0.06679 0.02646 -0.01010 0.03324 77 3PZ 0.00285 -0.00700 0.13437 0.04400 0.02243 78 4XX -0.00369 0.00670 0.00848 -0.00560 0.01197 79 4YY 0.00658 -0.00252 0.00613 0.00782 -0.01451 80 4ZZ -0.00017 -0.00073 -0.01200 -0.00201 0.00377 81 4XY 0.00404 0.00618 -0.00162 -0.00110 0.00056 82 4XZ -0.00062 0.01335 0.00240 0.00168 0.00092 83 4YZ -0.00938 -0.00665 -0.00336 -0.00079 0.00420 84 10 H 1S -0.02866 0.11876 0.05354 -0.01890 0.06558 85 2S -0.02083 0.12424 0.05985 -0.04917 0.10789 86 11 H 1S 0.09798 0.02573 0.04330 0.04239 -0.08357 87 2S 0.09489 0.02495 0.04677 0.04275 -0.10279 88 12 C 1S -0.00465 -0.00714 0.00600 -0.00321 -0.00759 89 2S 0.00902 0.01881 -0.01693 0.00825 0.01060 90 2PX 0.00312 -0.21043 -0.02780 -0.04124 -0.04987 91 2PY 0.15293 0.11088 0.03084 -0.01511 -0.06442 92 2PZ -0.00854 -0.01624 -0.26997 -0.06315 0.01228 93 3S 0.02725 0.04951 -0.00458 0.01193 0.08240 94 3PX 0.00680 -0.11143 -0.02324 0.00288 -0.01924 95 3PY 0.08220 0.06679 0.02646 -0.01010 -0.03324 96 3PZ 0.00285 -0.00700 -0.13437 -0.04400 0.02243 97 4XX 0.00369 -0.00670 0.00848 -0.00560 -0.01197 98 4YY -0.00658 0.00252 0.00613 0.00782 0.01451 99 4ZZ 0.00017 0.00073 -0.01200 -0.00201 -0.00377 100 4XY -0.00404 -0.00618 -0.00162 -0.00110 -0.00056 101 4XZ -0.00062 0.01335 -0.00240 -0.00168 0.00092 102 4YZ -0.00938 -0.00665 0.00336 0.00079 0.00420 103 13 H 1S 0.02866 -0.11876 0.05354 -0.01890 -0.06558 104 2S 0.02083 -0.12424 0.05985 -0.04917 -0.10789 105 14 H 1S -0.09798 -0.02573 0.04330 0.04239 0.08357 106 2S -0.09489 -0.02495 0.04677 0.04275 0.10279 107 15 C 1S 0.00000 0.00000 -0.00621 0.00534 0.00000 108 2S 0.00000 0.00000 0.01557 -0.01467 0.00000 109 2PX 0.00000 0.00000 0.06962 -0.11486 0.00000 110 2PY 0.00000 0.00000 0.00817 -0.05046 0.00000 111 2PZ 0.10185 -0.01933 0.00000 0.00000 -0.03320 112 3S 0.00000 0.00000 0.01866 -0.01754 0.00000 113 3PX 0.00000 0.00000 0.01476 -0.00290 0.00000 114 3PY 0.00000 0.00000 -0.00536 -0.01868 0.00000 115 3PZ 0.00611 0.00209 0.00000 0.00000 -0.04273 116 4XX 0.00000 0.00000 -0.00532 0.01157 0.00000 117 4YY 0.00000 0.00000 0.00654 -0.01593 0.00000 118 4ZZ 0.00000 0.00000 -0.00247 0.00583 0.00000 119 4XY 0.00000 0.00000 0.00636 -0.01630 0.00000 120 4XZ -0.01354 0.00626 0.00000 0.00000 -0.00904 121 4YZ -0.01949 0.00622 0.00000 0.00000 -0.00523 122 16 C 1S -0.02809 0.00915 -0.00005 0.00737 0.00321 123 2S 0.06336 -0.02191 -0.00185 -0.02129 -0.00200 124 2PX -0.04905 0.01986 -0.03168 0.02874 0.08594 125 2PY -0.06174 0.02472 -0.05207 0.06483 0.06595 126 2PZ 0.01669 -0.00570 0.06288 -0.02474 0.00229 127 3S 0.09265 -0.02140 -0.00418 0.00229 -0.02120 128 3PX -0.01568 -0.01210 -0.02390 0.01897 0.05133 129 3PY -0.07198 0.04401 -0.03754 0.05215 0.05115 130 3PZ -0.01206 -0.00497 0.01515 -0.00543 -0.04375 131 4XX 0.01153 -0.00356 0.00436 -0.00765 0.00486 132 4YY -0.00884 0.00256 -0.00148 0.01078 -0.00787 133 4ZZ -0.00600 0.00211 -0.00266 -0.00081 0.00127 134 4XY -0.00529 0.00189 -0.00245 0.00767 -0.00825 135 4XZ 0.00131 -0.00023 0.00304 -0.00174 0.00643 136 4YZ -0.01009 0.00338 0.00113 0.00056 0.00410 137 17 C 1S 0.02809 -0.00915 -0.00005 0.00737 -0.00321 138 2S -0.06336 0.02191 -0.00185 -0.02129 0.00200 139 2PX 0.04905 -0.01986 -0.03168 0.02874 -0.08594 140 2PY 0.06174 -0.02472 -0.05207 0.06483 -0.06595 141 2PZ 0.01669 -0.00570 -0.06288 0.02474 0.00229 142 3S -0.09265 0.02140 -0.00418 0.00229 0.02120 143 3PX 0.01568 0.01210 -0.02390 0.01897 -0.05133 144 3PY 0.07198 -0.04401 -0.03754 0.05215 -0.05115 145 3PZ -0.01206 -0.00497 -0.01515 0.00543 -0.04375 146 4XX -0.01153 0.00356 0.00436 -0.00765 -0.00486 147 4YY 0.00884 -0.00256 -0.00148 0.01078 0.00787 148 4ZZ 0.00600 -0.00211 -0.00266 -0.00081 -0.00127 149 4XY 0.00529 -0.00189 -0.00245 0.00767 0.00825 150 4XZ 0.00131 -0.00023 -0.00304 0.00174 0.00643 151 4YZ -0.01009 0.00338 -0.00113 -0.00056 0.00410 152 18 H 1S 0.00000 0.00000 0.04781 -0.11333 0.00000 153 2S 0.00000 0.00000 0.05323 -0.13730 0.00000 154 19 H 1S 0.03693 -0.00897 0.02568 -0.03208 0.05696 155 2S 0.01610 0.01064 0.03067 -0.04246 0.09865 156 20 H 1S -0.03693 0.00897 0.02568 -0.03208 -0.05696 157 2S -0.01610 -0.01064 0.03067 -0.04246 -0.09865 158 21 H 1S 0.00000 0.00000 -0.04452 0.09020 0.00000 159 2S 0.00000 0.00000 -0.05238 0.13785 0.00000 160 22 O 1S -0.01644 0.00229 0.00291 0.00340 0.00914 161 2S 0.03496 -0.00679 -0.00601 -0.00399 -0.02174 162 2PX 0.26583 -0.10527 -0.05283 0.18928 0.11222 163 2PY 0.15341 -0.06830 -0.05098 0.14023 0.09558 164 2PZ -0.22706 0.06454 0.03337 -0.02717 -0.02456 165 3S 0.05340 0.00870 -0.01071 -0.03367 -0.05333 166 3PX 0.18553 -0.07190 -0.03391 0.12849 0.09022 167 3PY 0.11533 -0.05293 -0.03705 0.10664 0.06924 168 3PZ -0.15553 0.04771 0.02445 -0.03027 -0.02292 169 4XX 0.00766 -0.00329 -0.00291 0.00935 -0.00003 170 4YY -0.00405 0.00094 0.00257 -0.00356 0.00381 171 4ZZ -0.01147 0.00270 0.00179 -0.00221 -0.00203 172 4XY 0.00204 -0.00108 0.00090 0.00013 0.00308 173 4XZ 0.00737 -0.00313 -0.00243 0.00626 0.00414 174 4YZ 0.00717 -0.00339 -0.00106 0.00469 0.00351 175 23 O 1S 0.01644 -0.00229 0.00291 0.00340 -0.00914 176 2S -0.03496 0.00679 -0.00601 -0.00399 0.02174 177 2PX -0.26583 0.10527 -0.05283 0.18928 -0.11222 178 2PY -0.15341 0.06830 -0.05098 0.14023 -0.09558 179 2PZ -0.22706 0.06454 -0.03337 0.02717 -0.02456 180 3S -0.05340 -0.00870 -0.01071 -0.03367 0.05333 181 3PX -0.18553 0.07190 -0.03391 0.12849 -0.09022 182 3PY -0.11533 0.05293 -0.03705 0.10664 -0.06924 183 3PZ -0.15553 0.04771 -0.02445 0.03027 -0.02292 184 4XX -0.00766 0.00329 -0.00291 0.00935 0.00003 185 4YY 0.00405 -0.00094 0.00257 -0.00356 -0.00381 186 4ZZ 0.01147 -0.00270 0.00179 -0.00221 0.00203 187 4XY -0.00204 0.00108 0.00090 0.00013 -0.00308 188 4XZ 0.00737 -0.00313 0.00243 -0.00626 0.00414 189 4YZ 0.00717 -0.00339 0.00106 -0.00469 0.00351 41 42 43 44 45 O V V V V Eigenvalues -- -0.19054 -0.00462 0.01542 0.08100 0.10931 1 1 C 1S 0.00527 -0.02783 0.01041 -0.02659 -0.00914 2 2S -0.01905 0.04871 -0.04253 0.04839 0.02015 3 2PX 0.01299 0.17753 0.00084 -0.01121 0.12588 4 2PY 0.04882 0.29131 -0.02496 -0.03292 0.17708 5 2PZ 0.00439 0.09084 -0.01668 -0.08389 0.07812 6 3S 0.02433 0.21198 0.03629 0.33490 0.05975 7 3PX 0.03412 0.21155 0.02558 -0.06731 0.27879 8 3PY 0.02171 0.37343 -0.04548 -0.01896 0.16841 9 3PZ 0.02782 0.10330 -0.00025 -0.14692 0.16198 10 4XX 0.00325 0.00201 0.00511 0.00484 0.00555 11 4YY 0.00180 -0.00834 0.00239 -0.00052 -0.01077 12 4ZZ -0.00211 -0.00244 -0.00417 -0.00943 0.00296 13 4XY 0.01064 0.00182 0.02051 -0.00521 0.01015 14 4XZ 0.00187 -0.00214 0.00100 0.00181 -0.00536 15 4YZ 0.00074 -0.00666 -0.00009 0.00460 -0.00762 16 2 H 1S -0.01005 -0.01405 -0.01526 -0.03105 0.01495 17 2S -0.00750 -0.06146 -0.01898 -0.43943 0.14703 18 3 C 1S 0.00218 0.00427 -0.00497 -0.02226 -0.02043 19 2S -0.00138 -0.01119 0.00501 0.05013 0.04526 20 2PX -0.07715 -0.06513 -0.11314 -0.04495 -0.08047 21 2PY -0.15093 -0.16804 -0.23524 0.01646 -0.20733 22 2PZ -0.02631 -0.03585 -0.00129 -0.02030 0.01418 23 3S 0.00288 -0.03432 0.02701 0.19012 0.19028 24 3PX -0.07258 -0.08802 -0.15222 -0.11422 -0.19130 25 3PY -0.13437 -0.22127 -0.30286 0.07390 -0.33373 26 3PZ -0.02421 -0.01851 -0.05339 -0.04061 -0.07070 27 4XX 0.00356 0.01288 -0.00098 -0.00463 0.00879 28 4YY -0.00036 -0.00748 0.00040 -0.00270 -0.00383 29 4ZZ -0.00005 -0.00489 -0.00188 0.00452 -0.00762 30 4XY 0.00249 0.01012 0.00094 0.00252 0.00479 31 4XZ -0.00166 -0.00152 0.00534 -0.00837 0.00501 32 4YZ -0.00616 -0.01706 0.01283 0.00414 0.00698 33 4 H 1S 0.00754 0.01415 -0.01209 -0.03186 -0.00849 34 2S -0.00222 0.06325 -0.04536 -0.35472 -0.11107 35 5 C 1S 0.00218 0.00427 0.00497 -0.02226 0.02043 36 2S -0.00138 -0.01119 -0.00501 0.05013 -0.04526 37 2PX -0.07715 -0.06513 0.11314 -0.04495 0.08047 38 2PY -0.15093 -0.16804 0.23524 0.01646 0.20733 39 2PZ 0.02631 0.03585 -0.00129 0.02030 0.01418 40 3S 0.00288 -0.03432 -0.02701 0.19012 -0.19028 41 3PX -0.07258 -0.08802 0.15222 -0.11422 0.19130 42 3PY -0.13437 -0.22127 0.30286 0.07390 0.33373 43 3PZ 0.02421 0.01851 -0.05339 0.04061 -0.07070 44 4XX 0.00356 0.01288 0.00098 -0.00463 -0.00879 45 4YY -0.00036 -0.00748 -0.00040 -0.00270 0.00383 46 4ZZ -0.00005 -0.00489 0.00188 0.00452 0.00762 47 4XY 0.00249 0.01012 -0.00094 0.00252 -0.00479 48 4XZ 0.00166 0.00152 0.00534 0.00837 0.00501 49 4YZ 0.00616 0.01706 0.01283 -0.00414 0.00698 50 6 H 1S 0.00754 0.01415 0.01209 -0.03186 0.00849 51 2S -0.00222 0.06325 0.04536 -0.35472 0.11107 52 7 C 1S 0.00527 -0.02783 -0.01041 -0.02659 0.00914 53 2S -0.01905 0.04871 0.04253 0.04839 -0.02015 54 2PX 0.01299 0.17753 -0.00084 -0.01121 -0.12588 55 2PY 0.04882 0.29131 0.02496 -0.03292 -0.17708 56 2PZ -0.00439 -0.09084 -0.01668 0.08389 0.07812 57 3S 0.02433 0.21198 -0.03629 0.33490 -0.05975 58 3PX 0.03412 0.21155 -0.02558 -0.06731 -0.27879 59 3PY 0.02171 0.37343 0.04548 -0.01896 -0.16841 60 3PZ -0.02782 -0.10330 -0.00025 0.14692 0.16198 61 4XX 0.00325 0.00201 -0.00511 0.00484 -0.00555 62 4YY 0.00180 -0.00834 -0.00239 -0.00052 0.01077 63 4ZZ -0.00211 -0.00244 0.00417 -0.00943 -0.00296 64 4XY 0.01064 0.00182 -0.02051 -0.00521 -0.01015 65 4XZ -0.00187 0.00214 0.00100 -0.00181 -0.00536 66 4YZ -0.00074 0.00666 -0.00009 -0.00460 -0.00762 67 8 H 1S -0.01005 -0.01405 0.01526 -0.03105 -0.01495 68 2S -0.00750 -0.06146 0.01898 -0.43943 -0.14703 69 9 C 1S 0.01253 0.00843 -0.01423 -0.05480 -0.02468 70 2S -0.02810 -0.02007 0.02700 0.07344 0.02679 71 2PX 0.02161 0.03616 -0.04195 0.12766 0.00592 72 2PY -0.04461 -0.00879 0.03098 -0.02567 0.01199 73 2PZ -0.00138 0.02693 0.02455 0.06471 0.06937 74 3S -0.08931 -0.04310 0.14078 0.81092 0.42662 75 3PX 0.02239 0.05436 -0.04667 0.32516 0.01122 76 3PY -0.00909 -0.01206 0.00958 -0.07743 -0.03862 77 3PZ -0.02200 0.01266 0.05869 0.21439 0.15345 78 4XX -0.00249 -0.01172 -0.00115 -0.00734 0.00782 79 4YY 0.00536 0.01872 -0.00159 -0.00644 -0.01585 80 4ZZ -0.00279 -0.00610 0.00038 0.00135 0.00291 81 4XY 0.00228 -0.00405 -0.00232 -0.00375 0.00002 82 4XZ 0.00074 0.00588 -0.00174 -0.00940 -0.00333 83 4YZ -0.00045 0.00090 0.00141 0.00219 -0.00004 84 10 H 1S -0.00768 -0.02715 -0.00749 -0.03821 0.02885 85 2S 0.00165 -0.12743 -0.03827 -0.80725 -0.15965 86 11 H 1S 0.02469 0.05664 -0.00837 -0.01521 -0.06047 87 2S 0.07225 0.17611 -0.08800 -0.38041 -0.35304 88 12 C 1S 0.01253 0.00843 0.01423 -0.05480 0.02468 89 2S -0.02810 -0.02007 -0.02700 0.07344 -0.02679 90 2PX 0.02161 0.03616 0.04195 0.12766 -0.00592 91 2PY -0.04461 -0.00879 -0.03098 -0.02567 -0.01199 92 2PZ 0.00138 -0.02693 0.02455 -0.06471 0.06937 93 3S -0.08931 -0.04310 -0.14078 0.81092 -0.42662 94 3PX 0.02239 0.05436 0.04667 0.32516 -0.01122 95 3PY -0.00909 -0.01206 -0.00958 -0.07743 0.03862 96 3PZ 0.02200 -0.01266 0.05869 -0.21439 0.15345 97 4XX -0.00249 -0.01172 0.00115 -0.00734 -0.00782 98 4YY 0.00536 0.01872 0.00159 -0.00644 0.01585 99 4ZZ -0.00279 -0.00610 -0.00038 0.00135 -0.00291 100 4XY 0.00228 -0.00405 0.00232 -0.00375 -0.00002 101 4XZ -0.00074 -0.00588 -0.00174 0.00940 -0.00333 102 4YZ 0.00045 -0.00090 0.00141 -0.00219 -0.00004 103 13 H 1S -0.00768 -0.02715 0.00749 -0.03821 -0.02885 104 2S 0.00165 -0.12743 0.03827 -0.80725 0.15965 105 14 H 1S 0.02469 0.05664 0.00837 -0.01521 0.06047 106 2S 0.07225 0.17611 0.08800 -0.38041 0.35304 107 15 C 1S -0.01260 0.00372 0.00000 -0.02418 0.00000 108 2S 0.03919 -0.00993 0.00000 0.04993 0.00000 109 2PX -0.05251 -0.01232 0.00000 -0.01880 0.00000 110 2PY -0.06701 -0.00604 0.00000 -0.00157 0.00000 111 2PZ 0.00000 0.00000 -0.11152 0.00000 0.23883 112 3S 0.04481 -0.01633 0.00000 0.26722 0.00000 113 3PX 0.02467 0.02007 0.00000 -0.07380 0.00000 114 3PY 0.03410 -0.01250 0.00000 0.04381 0.00000 115 3PZ 0.00000 0.00000 -0.17681 0.00000 0.61354 116 4XX 0.00606 0.00136 0.00000 -0.00245 0.00000 117 4YY -0.01671 0.00258 0.00000 -0.00503 0.00000 118 4ZZ 0.00647 -0.00086 0.00000 -0.00201 0.00000 119 4XY -0.01482 0.00080 0.00000 0.00336 0.00000 120 4XZ 0.00000 0.00000 -0.00442 0.00000 -0.00613 121 4YZ 0.00000 0.00000 -0.01133 0.00000 0.01855 122 16 C 1S -0.01540 0.01253 0.04275 -0.03552 -0.05560 123 2S 0.03327 -0.03732 -0.09866 0.06352 0.11708 124 2PX -0.19733 0.09819 0.23159 0.07922 -0.06539 125 2PY -0.21258 0.14637 0.24260 -0.04330 -0.03579 126 2PZ 0.06648 -0.02702 -0.07026 0.09703 0.10479 127 3S 0.09783 -0.00905 -0.17561 0.51317 0.46447 128 3PX -0.13175 0.10720 0.15612 0.15865 0.12291 129 3PY -0.16606 0.16570 0.37686 -0.06509 -0.12680 130 3PZ 0.06747 -0.00709 -0.21104 0.23039 0.23577 131 4XX -0.01340 0.00072 0.00930 -0.00030 -0.00214 132 4YY 0.01089 0.00742 0.00214 -0.00634 -0.01313 133 4ZZ 0.00048 -0.00140 0.00198 0.00073 0.00058 134 4XY -0.00001 0.01008 -0.00279 0.00198 0.00468 135 4XZ 0.01078 -0.01229 0.01049 -0.00173 0.00007 136 4YZ 0.01253 -0.01300 0.01124 0.00282 0.00085 137 17 C 1S -0.01540 0.01253 -0.04275 -0.03552 0.05560 138 2S 0.03327 -0.03732 0.09866 0.06352 -0.11708 139 2PX -0.19733 0.09819 -0.23159 0.07922 0.06539 140 2PY -0.21258 0.14637 -0.24260 -0.04330 0.03579 141 2PZ -0.06648 0.02702 -0.07026 -0.09703 0.10479 142 3S 0.09783 -0.00905 0.17561 0.51317 -0.46447 143 3PX -0.13175 0.10720 -0.15612 0.15865 -0.12291 144 3PY -0.16606 0.16570 -0.37686 -0.06509 0.12680 145 3PZ -0.06747 0.00709 -0.21104 -0.23039 0.23577 146 4XX -0.01340 0.00072 -0.00930 -0.00030 0.00214 147 4YY 0.01089 0.00742 -0.00214 -0.00634 0.01313 148 4ZZ 0.00048 -0.00140 -0.00198 0.00073 -0.00058 149 4XY -0.00001 0.01008 0.00279 0.00198 -0.00468 150 4XZ -0.01078 0.01229 0.01049 0.00173 0.00007 151 4YZ -0.01253 0.01300 0.01124 -0.00282 0.00085 152 18 H 1S -0.10156 0.00931 0.00000 -0.00451 0.00000 153 2S -0.20300 0.04216 0.00000 -0.11426 0.00000 154 19 H 1S -0.02331 -0.03619 0.06704 -0.00913 -0.03289 155 2S -0.06032 -0.08355 0.30325 -0.61196 -0.55372 156 20 H 1S -0.02331 -0.03619 -0.06704 -0.00913 0.03289 157 2S -0.06032 -0.08355 -0.30325 -0.61196 0.55372 158 21 H 1S 0.06852 -0.00368 0.00000 -0.01650 0.00000 159 2S 0.08039 -0.00122 0.00000 -0.25687 0.00000 160 22 O 1S 0.00443 0.00331 0.01725 0.00686 -0.04748 161 2S -0.00536 -0.00138 -0.03497 -0.00026 0.08539 162 2PX 0.22763 -0.08491 0.07223 -0.02209 -0.01638 163 2PY 0.15717 -0.03346 0.06692 0.00119 0.01761 164 2PZ 0.01650 -0.00730 -0.04080 -0.00028 0.07652 165 3S -0.01800 -0.05583 -0.11892 -0.09211 0.47736 166 3PX 0.18729 -0.09190 0.10360 -0.03332 -0.01796 167 3PY 0.13749 -0.02800 0.04506 0.01876 0.09605 168 3PZ 0.02173 -0.02282 -0.03199 0.02891 0.13521 169 4XX 0.00013 0.00502 -0.00518 0.00616 -0.01170 170 4YY 0.00402 -0.00160 0.01857 0.00836 -0.02607 171 4ZZ 0.00253 0.00199 0.00010 0.00586 -0.00079 172 4XY -0.00123 -0.00053 -0.00292 -0.00251 0.00577 173 4XZ 0.00379 0.00122 0.00133 -0.00270 0.00050 174 4YZ 0.00711 0.00057 0.00178 0.00426 0.00240 175 23 O 1S 0.00443 0.00331 -0.01725 0.00686 0.04748 176 2S -0.00536 -0.00138 0.03497 -0.00026 -0.08539 177 2PX 0.22763 -0.08491 -0.07223 -0.02209 0.01638 178 2PY 0.15717 -0.03346 -0.06692 0.00119 -0.01761 179 2PZ -0.01650 0.00730 -0.04080 0.00028 0.07652 180 3S -0.01800 -0.05583 0.11892 -0.09211 -0.47736 181 3PX 0.18729 -0.09190 -0.10360 -0.03332 0.01796 182 3PY 0.13749 -0.02800 -0.04506 0.01876 -0.09605 183 3PZ -0.02173 0.02282 -0.03199 -0.02891 0.13521 184 4XX 0.00013 0.00502 0.00518 0.00616 0.01170 185 4YY 0.00402 -0.00160 -0.01857 0.00836 0.02607 186 4ZZ 0.00253 0.00199 -0.00010 0.00586 0.00079 187 4XY -0.00123 -0.00053 0.00292 -0.00251 -0.00577 188 4XZ -0.00379 -0.00122 0.00133 0.00270 0.00050 189 4YZ -0.00711 -0.00057 0.00178 -0.00426 0.00240 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11966 0.13058 0.13383 0.14569 1 1 C 1S 0.00073 0.01273 0.02933 0.03312 -0.00926 2 2S -0.00704 -0.02573 -0.04274 -0.04901 0.01062 3 2PX -0.02938 -0.00674 -0.00139 -0.06314 -0.06817 4 2PY 0.00280 -0.05743 -0.02771 -0.10616 -0.09215 5 2PZ -0.03237 0.05329 0.09082 0.11859 -0.12973 6 3S 0.03740 -0.13527 -0.42095 -0.60985 0.21401 7 3PX -0.08974 -0.14261 -0.09919 0.05639 -0.06567 8 3PY -0.10412 -0.09759 -0.04127 -0.20837 -0.16339 9 3PZ -0.12202 0.17217 0.28517 0.36179 -0.41640 10 4XX 0.00386 -0.00194 -0.00336 -0.00411 -0.00137 11 4YY -0.00616 -0.00254 -0.00028 0.01177 0.00480 12 4ZZ 0.00152 0.00837 0.01058 -0.00097 -0.00370 13 4XY 0.00073 0.00458 0.00074 0.00075 -0.00220 14 4XZ 0.00885 -0.00204 -0.00200 -0.00261 0.00308 15 4YZ 0.00611 0.00278 0.00005 0.00300 0.01106 16 2 H 1S 0.00516 0.02759 0.03573 -0.00926 -0.03402 17 2S -0.10598 0.34584 0.59650 0.69749 -0.59357 18 3 C 1S -0.01383 0.03206 0.02475 0.00695 -0.00056 19 2S 0.02303 -0.05365 -0.02325 -0.00429 -0.01579 20 2PX -0.02445 0.10534 0.09644 0.08507 0.01520 21 2PY 0.05342 -0.07393 -0.01664 0.10040 0.15146 22 2PZ -0.00399 0.07119 0.06040 0.03910 -0.03835 23 3S 0.16826 -0.61266 -0.45475 -0.15566 0.26851 24 3PX -0.04908 0.22030 0.18095 0.22141 0.04471 25 3PY 0.08518 -0.08286 -0.08802 0.10805 0.25755 26 3PZ -0.04186 0.22513 0.11317 -0.09495 0.05003 27 4XX -0.00339 0.00061 0.00589 0.00181 -0.00591 28 4YY -0.00472 0.00251 0.00057 0.00572 -0.00037 29 4ZZ 0.00298 -0.00255 0.00086 -0.00496 0.00778 30 4XY -0.00051 -0.00226 -0.00385 -0.00437 -0.00349 31 4XZ -0.00342 0.00884 0.01198 -0.00337 -0.00295 32 4YZ 0.00455 -0.00162 -0.00314 -0.00428 -0.00404 33 4 H 1S -0.01649 0.02481 0.05257 0.01455 0.00739 34 2S -0.24884 0.75351 0.57807 0.20836 -0.19669 35 5 C 1S -0.01383 0.03206 0.02475 -0.00695 0.00056 36 2S 0.02303 -0.05365 -0.02325 0.00429 0.01579 37 2PX -0.02445 0.10534 0.09644 -0.08507 -0.01520 38 2PY 0.05342 -0.07393 -0.01664 -0.10040 -0.15146 39 2PZ 0.00399 -0.07119 -0.06040 0.03910 -0.03835 40 3S 0.16826 -0.61266 -0.45475 0.15566 -0.26851 41 3PX -0.04908 0.22030 0.18095 -0.22141 -0.04471 42 3PY 0.08518 -0.08286 -0.08802 -0.10805 -0.25755 43 3PZ 0.04186 -0.22513 -0.11317 -0.09495 0.05003 44 4XX -0.00339 0.00061 0.00589 -0.00181 0.00591 45 4YY -0.00472 0.00251 0.00057 -0.00572 0.00037 46 4ZZ 0.00298 -0.00255 0.00086 0.00496 -0.00778 47 4XY -0.00051 -0.00226 -0.00385 0.00437 0.00349 48 4XZ 0.00342 -0.00884 -0.01198 -0.00337 -0.00295 49 4YZ -0.00455 0.00162 0.00314 -0.00428 -0.00404 50 6 H 1S -0.01649 0.02481 0.05257 -0.01455 -0.00739 51 2S -0.24884 0.75351 0.57807 -0.20836 0.19669 52 7 C 1S 0.00073 0.01273 0.02933 -0.03312 0.00926 53 2S -0.00704 -0.02573 -0.04274 0.04901 -0.01062 54 2PX -0.02938 -0.00674 -0.00139 0.06314 0.06817 55 2PY 0.00280 -0.05743 -0.02771 0.10616 0.09215 56 2PZ 0.03237 -0.05329 -0.09082 0.11859 -0.12973 57 3S 0.03740 -0.13527 -0.42095 0.60985 -0.21401 58 3PX -0.08974 -0.14261 -0.09919 -0.05639 0.06567 59 3PY -0.10412 -0.09759 -0.04127 0.20837 0.16339 60 3PZ 0.12202 -0.17217 -0.28517 0.36179 -0.41640 61 4XX 0.00386 -0.00194 -0.00336 0.00411 0.00137 62 4YY -0.00616 -0.00254 -0.00028 -0.01177 -0.00480 63 4ZZ 0.00152 0.00837 0.01058 0.00097 0.00370 64 4XY 0.00073 0.00458 0.00074 -0.00075 0.00220 65 4XZ -0.00885 0.00204 0.00200 -0.00261 0.00308 66 4YZ -0.00611 -0.00278 -0.00005 0.00300 0.01106 67 8 H 1S 0.00516 0.02759 0.03573 0.00926 0.03402 68 2S -0.10598 0.34584 0.59650 -0.69749 0.59357 69 9 C 1S 0.03718 -0.00443 -0.00013 -0.05303 -0.02594 70 2S -0.04921 -0.01090 -0.00891 0.03703 0.04204 71 2PX 0.04590 0.09443 0.03329 0.12573 0.01925 72 2PY 0.17728 0.00094 0.01684 -0.01344 0.01038 73 2PZ -0.03664 0.02099 0.01264 0.02203 -0.05923 74 3S -0.60858 0.20189 0.10613 1.06620 0.28498 75 3PX 0.14725 0.25359 0.09426 0.36937 0.11272 76 3PY 0.50180 0.04410 0.02171 -0.03296 -0.03862 77 3PZ -0.19706 0.09719 0.09893 -0.15686 -0.09430 78 4XX -0.00322 0.00172 0.00366 -0.00709 -0.00089 79 4YY 0.01385 -0.00187 -0.00191 0.00087 0.00496 80 4ZZ -0.00151 -0.00271 -0.00097 -0.00549 -0.01003 81 4XY 0.00729 -0.00488 -0.00346 -0.00107 -0.00277 82 4XZ -0.00676 -0.00113 0.00426 0.00405 0.00401 83 4YZ -0.01042 -0.00390 -0.00526 0.00117 0.00028 84 10 H 1S -0.03527 -0.01133 0.00884 -0.01975 -0.00600 85 2S -0.07452 -0.38627 -0.13293 -0.74425 -0.17989 86 11 H 1S 0.07122 0.00059 -0.00344 0.00929 0.01435 87 2S 1.01684 0.05290 0.03060 -0.22176 -0.01476 88 12 C 1S 0.03718 -0.00443 -0.00013 0.05303 0.02594 89 2S -0.04921 -0.01090 -0.00891 -0.03703 -0.04204 90 2PX 0.04590 0.09443 0.03329 -0.12573 -0.01925 91 2PY 0.17728 0.00094 0.01684 0.01344 -0.01038 92 2PZ 0.03664 -0.02099 -0.01264 0.02203 -0.05923 93 3S -0.60858 0.20189 0.10613 -1.06620 -0.28498 94 3PX 0.14725 0.25359 0.09426 -0.36937 -0.11272 95 3PY 0.50180 0.04410 0.02171 0.03296 0.03862 96 3PZ 0.19706 -0.09719 -0.09893 -0.15686 -0.09430 97 4XX -0.00322 0.00172 0.00366 0.00709 0.00089 98 4YY 0.01385 -0.00187 -0.00191 -0.00087 -0.00496 99 4ZZ -0.00151 -0.00271 -0.00097 0.00549 0.01003 100 4XY 0.00729 -0.00488 -0.00346 0.00107 0.00277 101 4XZ 0.00676 0.00113 -0.00426 0.00405 0.00401 102 4YZ 0.01042 0.00390 0.00526 0.00117 0.00028 103 13 H 1S -0.03527 -0.01133 0.00884 0.01975 0.00600 104 2S -0.07452 -0.38627 -0.13293 0.74425 0.17989 105 14 H 1S 0.07122 0.00059 -0.00344 -0.00929 -0.01435 106 2S 1.01684 0.05290 0.03060 0.22176 0.01476 107 15 C 1S -0.00316 0.05424 -0.10126 0.00000 0.00000 108 2S 0.00895 -0.08093 0.16330 0.00000 0.00000 109 2PX -0.00863 0.11600 -0.03259 0.00000 0.00000 110 2PY 0.02716 -0.21291 0.19176 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.06799 0.30583 112 3S 0.06207 -0.97790 1.52671 0.00000 0.00000 113 3PX -0.00299 0.33896 -0.10239 0.00000 0.00000 114 3PY 0.06530 -0.63878 0.48922 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.13656 0.81903 116 4XX 0.00110 0.01277 -0.01111 0.00000 0.00000 117 4YY 0.00534 0.00213 -0.00664 0.00000 0.00000 118 4ZZ -0.00963 -0.00042 -0.00382 0.00000 0.00000 119 4XY -0.00215 0.00487 -0.00182 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 -0.00546 -0.01539 121 4YZ 0.00000 0.00000 0.00000 -0.00363 0.01787 122 16 C 1S 0.01702 -0.01318 -0.02090 -0.03536 0.01287 123 2S -0.05190 -0.00326 0.05863 0.04744 -0.00546 124 2PX 0.13407 0.06382 0.05433 0.17409 0.03262 125 2PY -0.07316 -0.07868 0.02220 0.07275 0.23356 126 2PZ 0.01140 0.06196 0.03944 0.01373 0.04606 127 3S -0.07527 0.37164 0.28511 0.59121 -0.34521 128 3PX 0.28783 0.14005 0.10158 0.54850 -0.03741 129 3PY -0.28627 -0.09069 -0.03604 -0.03214 0.45474 130 3PZ -0.05792 0.19996 0.14678 0.06459 0.27763 131 4XX -0.00143 -0.00130 -0.00115 0.00194 0.00142 132 4YY 0.00935 0.00469 -0.00385 -0.00530 0.00112 133 4ZZ -0.01160 -0.00397 0.00450 -0.00684 0.00835 134 4XY -0.01183 -0.00135 0.00165 0.00687 0.00628 135 4XZ -0.01586 -0.00297 -0.00351 0.00923 -0.00109 136 4YZ 0.01159 0.00848 0.00100 0.00188 0.01041 137 17 C 1S 0.01702 -0.01318 -0.02090 0.03536 -0.01287 138 2S -0.05190 -0.00326 0.05863 -0.04744 0.00546 139 2PX 0.13407 0.06382 0.05433 -0.17409 -0.03262 140 2PY -0.07316 -0.07868 0.02220 -0.07275 -0.23356 141 2PZ -0.01140 -0.06196 -0.03944 0.01373 0.04606 142 3S -0.07527 0.37164 0.28511 -0.59121 0.34521 143 3PX 0.28783 0.14005 0.10158 -0.54850 0.03741 144 3PY -0.28627 -0.09069 -0.03604 0.03214 -0.45474 145 3PZ 0.05792 -0.19996 -0.14678 0.06459 0.27763 146 4XX -0.00143 -0.00130 -0.00115 -0.00194 -0.00142 147 4YY 0.00935 0.00469 -0.00385 0.00530 -0.00112 148 4ZZ -0.01160 -0.00397 0.00450 0.00684 -0.00835 149 4XY -0.01183 -0.00135 0.00165 -0.00687 -0.00628 150 4XZ 0.01586 0.00297 0.00351 0.00923 -0.00109 151 4YZ -0.01159 -0.00848 -0.00100 0.00188 0.01041 152 18 H 1S 0.01686 0.04023 -0.03994 0.00000 0.00000 153 2S -0.05548 0.79003 -1.13753 0.00000 0.00000 154 19 H 1S -0.03776 -0.02223 -0.01705 -0.00600 -0.02941 155 2S -0.34351 -0.46942 -0.37500 -0.74663 0.07223 156 20 H 1S -0.03776 -0.02223 -0.01705 0.00600 0.02941 157 2S -0.34351 -0.46942 -0.37500 0.74663 -0.07223 158 21 H 1S 0.02153 0.03787 -0.05359 0.00000 0.00000 159 2S -0.02146 1.01202 -0.97534 0.00000 0.00000 160 22 O 1S -0.03293 0.00750 0.00926 0.00802 -0.05793 161 2S 0.05657 -0.01017 0.00261 -0.00243 0.07431 162 2PX 0.06870 0.01381 -0.01911 0.07475 0.03538 163 2PY -0.12574 -0.01537 -0.02872 -0.00999 0.13115 164 2PZ 0.04961 -0.00428 -0.01263 0.00667 0.06189 165 3S 0.38818 -0.12551 -0.13510 -0.15769 0.76425 166 3PX 0.12236 -0.03474 -0.01693 0.09058 0.05721 167 3PY -0.19659 0.02368 -0.07932 0.00774 0.18154 168 3PZ 0.11232 -0.04964 -0.01413 -0.04145 0.18695 169 4XX -0.00699 0.00601 0.00610 -0.00118 -0.02699 170 4YY -0.01111 -0.00457 0.01304 0.00732 -0.02295 171 4ZZ -0.00518 -0.00069 0.00834 0.00479 -0.01414 172 4XY -0.00288 0.00841 -0.00776 0.00385 0.00705 173 4XZ 0.00217 -0.00110 0.00023 -0.00053 0.00259 174 4YZ -0.00013 0.00287 0.00520 0.00271 0.00142 175 23 O 1S -0.03293 0.00750 0.00926 -0.00802 0.05793 176 2S 0.05657 -0.01017 0.00261 0.00243 -0.07431 177 2PX 0.06870 0.01381 -0.01911 -0.07475 -0.03538 178 2PY -0.12574 -0.01537 -0.02872 0.00999 -0.13115 179 2PZ -0.04961 0.00428 0.01263 0.00667 0.06189 180 3S 0.38818 -0.12551 -0.13510 0.15769 -0.76425 181 3PX 0.12236 -0.03474 -0.01693 -0.09058 -0.05721 182 3PY -0.19659 0.02368 -0.07932 -0.00774 -0.18154 183 3PZ -0.11232 0.04964 0.01413 -0.04145 0.18695 184 4XX -0.00699 0.00601 0.00610 0.00118 0.02699 185 4YY -0.01111 -0.00457 0.01304 -0.00732 0.02295 186 4ZZ -0.00518 -0.00069 0.00834 -0.00479 0.01414 187 4XY -0.00288 0.00841 -0.00776 -0.00385 -0.00705 188 4XZ -0.00217 0.00110 -0.00023 -0.00053 0.00259 189 4YZ 0.00013 -0.00287 -0.00520 0.00271 0.00142 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17164 0.17520 0.18001 1 1 C 1S 0.03873 -0.02862 0.04027 -0.07650 -0.01481 2 2S -0.06676 0.02467 -0.04751 0.08623 0.03582 3 2PX -0.03284 0.05728 -0.03568 0.03698 0.02029 4 2PY -0.03502 0.03417 0.03632 -0.11274 -0.00573 5 2PZ 0.03047 -0.14309 0.00862 -0.06735 -0.00104 6 3S -0.55874 0.61028 -0.70411 1.35157 0.17943 7 3PX -0.02792 0.27387 -0.09467 0.10196 0.03403 8 3PY -0.14156 0.00682 0.14253 -0.28857 -0.01992 9 3PZ 0.20841 -0.38626 -0.01285 -0.23091 -0.04165 10 4XX 0.00725 0.00251 0.00819 -0.00835 0.00292 11 4YY 0.00245 -0.00113 0.00290 -0.00414 -0.01038 12 4ZZ -0.00340 -0.00825 -0.00322 -0.00281 0.00551 13 4XY -0.00004 -0.00373 -0.00169 0.00430 -0.00254 14 4XZ 0.00441 -0.00873 0.00160 -0.00135 -0.00440 15 4YZ 0.00531 0.00536 0.00067 0.00396 0.00650 16 2 H 1S -0.00681 -0.05583 -0.00733 -0.03201 0.01182 17 2S 0.46475 -0.83264 0.25804 -0.79372 -0.11509 18 3 C 1S -0.01638 -0.04664 -0.02168 0.03042 0.01231 19 2S 0.01241 0.06373 0.03375 -0.05115 0.02407 20 2PX -0.00914 -0.08516 -0.00796 0.01682 0.08870 21 2PY 0.00409 0.02730 -0.01578 0.00050 -0.03381 22 2PZ -0.03525 -0.05578 -0.03176 0.05927 0.03640 23 3S 0.32954 0.90862 0.32228 -0.51979 -0.33703 24 3PX -0.03151 -0.32736 0.01889 0.02340 0.14671 25 3PY 0.03712 0.13764 -0.00784 0.02154 -0.08921 26 3PZ -0.18545 -0.00775 -0.13150 0.27104 0.13053 27 4XX -0.00531 -0.00328 -0.00519 0.00215 0.00789 28 4YY 0.00118 -0.00187 -0.00200 0.00391 -0.00258 29 4ZZ 0.00075 0.00015 0.00345 -0.00456 0.00514 30 4XY 0.00500 0.00127 0.00382 -0.00319 -0.00111 31 4XZ 0.00219 0.00103 -0.00153 -0.00330 0.00655 32 4YZ 0.00299 -0.00103 -0.00295 0.00875 -0.00001 33 4 H 1S -0.01827 -0.02216 -0.02946 0.00954 0.03452 34 2S -0.27532 -0.76877 -0.23494 0.42899 0.44800 35 5 C 1S -0.01638 0.04664 -0.02168 0.03042 0.01231 36 2S 0.01241 -0.06373 0.03375 -0.05115 0.02407 37 2PX -0.00914 0.08516 -0.00796 0.01682 0.08870 38 2PY 0.00409 -0.02730 -0.01578 0.00050 -0.03381 39 2PZ 0.03525 -0.05578 0.03176 -0.05927 -0.03640 40 3S 0.32954 -0.90862 0.32228 -0.51979 -0.33703 41 3PX -0.03151 0.32736 0.01889 0.02340 0.14671 42 3PY 0.03712 -0.13764 -0.00784 0.02154 -0.08921 43 3PZ 0.18545 -0.00775 0.13150 -0.27104 -0.13053 44 4XX -0.00531 0.00328 -0.00519 0.00215 0.00789 45 4YY 0.00118 0.00187 -0.00200 0.00391 -0.00258 46 4ZZ 0.00075 -0.00015 0.00345 -0.00456 0.00514 47 4XY 0.00500 -0.00127 0.00382 -0.00319 -0.00111 48 4XZ -0.00219 0.00103 0.00153 0.00330 -0.00655 49 4YZ -0.00299 -0.00103 0.00295 -0.00875 0.00001 50 6 H 1S -0.01827 0.02216 -0.02946 0.00954 0.03452 51 2S -0.27532 0.76877 -0.23494 0.42899 0.44800 52 7 C 1S 0.03873 0.02862 0.04027 -0.07650 -0.01481 53 2S -0.06676 -0.02467 -0.04751 0.08623 0.03582 54 2PX -0.03284 -0.05728 -0.03568 0.03698 0.02029 55 2PY -0.03502 -0.03417 0.03632 -0.11274 -0.00573 56 2PZ -0.03047 -0.14309 -0.00862 0.06735 0.00104 57 3S -0.55874 -0.61028 -0.70411 1.35157 0.17943 58 3PX -0.02792 -0.27387 -0.09467 0.10196 0.03403 59 3PY -0.14156 -0.00682 0.14253 -0.28857 -0.01992 60 3PZ -0.20841 -0.38626 0.01285 0.23091 0.04165 61 4XX 0.00725 -0.00251 0.00819 -0.00835 0.00292 62 4YY 0.00245 0.00113 0.00290 -0.00414 -0.01038 63 4ZZ -0.00340 0.00825 -0.00322 -0.00281 0.00551 64 4XY -0.00004 0.00373 -0.00169 0.00430 -0.00254 65 4XZ -0.00441 -0.00873 -0.00160 0.00135 0.00440 66 4YZ -0.00531 0.00536 -0.00067 -0.00396 -0.00650 67 8 H 1S -0.00681 0.05583 -0.00733 -0.03201 0.01182 68 2S 0.46475 0.83264 0.25804 -0.79372 -0.11509 69 9 C 1S -0.01072 -0.05983 -0.03690 0.05096 -0.02084 70 2S 0.02905 0.06968 0.04104 -0.04425 0.02057 71 2PX 0.10786 0.02448 0.01900 0.08719 0.11754 72 2PY 0.16777 -0.00199 0.04059 0.02770 -0.05109 73 2PZ -0.01197 -0.10931 0.04044 -0.07646 0.03203 74 3S 0.06415 0.95711 0.64485 -0.93395 0.43599 75 3PX 0.28503 0.12396 -0.02815 0.31525 0.33917 76 3PY 0.38115 0.03168 0.19230 -0.05652 -0.02936 77 3PZ 0.08423 -0.26314 0.22708 -0.37219 0.11577 78 4XX -0.00427 0.00749 -0.00909 0.01052 -0.01174 79 4YY -0.00287 0.00092 -0.00004 0.00075 0.00761 80 4ZZ 0.00658 -0.01880 0.00260 -0.00025 -0.00021 81 4XY 0.00306 -0.00184 0.00620 -0.00950 -0.00332 82 4XZ -0.00235 0.00191 0.00159 -0.01452 -0.00900 83 4YZ -0.00817 -0.00199 -0.00513 0.00842 0.00145 84 10 H 1S -0.02559 0.01225 -0.01915 -0.01217 -0.06974 85 2S -0.58054 -0.31276 -0.39334 0.08026 -0.69653 86 11 H 1S 0.02811 -0.00542 0.02552 -0.01988 0.02739 87 2S 0.59853 -0.20425 -0.04793 0.47475 -0.12230 88 12 C 1S -0.01072 0.05983 -0.03690 0.05096 -0.02084 89 2S 0.02905 -0.06968 0.04104 -0.04425 0.02057 90 2PX 0.10786 -0.02448 0.01900 0.08719 0.11754 91 2PY 0.16777 0.00199 0.04059 0.02770 -0.05109 92 2PZ 0.01197 -0.10931 -0.04044 0.07646 -0.03203 93 3S 0.06415 -0.95711 0.64485 -0.93395 0.43599 94 3PX 0.28503 -0.12396 -0.02815 0.31525 0.33917 95 3PY 0.38115 -0.03168 0.19230 -0.05652 -0.02936 96 3PZ -0.08423 -0.26314 -0.22708 0.37219 -0.11577 97 4XX -0.00427 -0.00749 -0.00909 0.01052 -0.01174 98 4YY -0.00287 -0.00092 -0.00004 0.00075 0.00761 99 4ZZ 0.00658 0.01880 0.00260 -0.00025 -0.00021 100 4XY 0.00306 0.00184 0.00620 -0.00950 -0.00332 101 4XZ 0.00235 0.00191 -0.00159 0.01452 0.00900 102 4YZ 0.00817 -0.00199 0.00513 -0.00842 -0.00145 103 13 H 1S -0.02559 -0.01225 -0.01915 -0.01217 -0.06974 104 2S -0.58054 0.31276 -0.39334 0.08026 -0.69653 105 14 H 1S 0.02811 0.00542 0.02552 -0.01988 0.02739 106 2S 0.59853 0.20425 -0.04793 0.47475 -0.12230 107 15 C 1S 0.00448 0.00000 -0.00742 -0.00639 0.07044 108 2S -0.01554 0.00000 0.00245 -0.00608 -0.10509 109 2PX -0.13047 0.00000 0.41291 0.16662 -0.12573 110 2PY -0.07309 0.00000 0.12358 0.12105 0.19816 111 2PZ 0.00000 -0.17794 0.00000 0.00000 0.00000 112 3S -0.06035 0.00000 0.09701 0.12904 -0.79467 113 3PX -0.35724 0.00000 1.09045 0.40095 -0.46899 114 3PY -0.17812 0.00000 0.28451 0.24408 0.66028 115 3PZ 0.00000 -0.51213 0.00000 0.00000 0.00000 116 4XX -0.00309 0.00000 0.00818 -0.00361 -0.01767 117 4YY -0.00248 0.00000 -0.00336 -0.00692 0.01580 118 4ZZ 0.00944 0.00000 -0.00479 0.00666 0.00932 119 4XY 0.00537 0.00000 -0.00771 -0.00051 -0.01193 120 4XZ 0.00000 0.00807 0.00000 0.00000 0.00000 121 4YZ 0.00000 -0.01325 0.00000 0.00000 0.00000 122 16 C 1S -0.02122 -0.02742 0.02077 -0.01728 0.04299 123 2S 0.02519 0.04258 -0.03574 0.03949 -0.05436 124 2PX -0.16118 0.05952 -0.03288 -0.09175 -0.04325 125 2PY 0.12082 -0.09879 -0.00932 0.09300 -0.01685 126 2PZ 0.00868 -0.01003 -0.05556 0.04537 -0.10256 127 3S 0.21105 0.33539 -0.28856 0.16503 -0.81938 128 3PX -0.38985 0.26566 -0.08930 -0.18715 -0.11568 129 3PY 0.35940 -0.27958 -0.01213 0.20656 -0.05415 130 3PZ 0.10537 0.11296 -0.09454 0.06265 -0.41613 131 4XX -0.00236 -0.00078 0.00288 0.00047 0.00629 132 4YY -0.00626 -0.00131 0.00264 -0.00337 0.00193 133 4ZZ 0.00762 -0.01122 0.00106 0.00395 -0.00580 134 4XY 0.01025 -0.00107 -0.00211 0.00986 -0.01423 135 4XZ 0.02215 0.00518 -0.00051 0.01221 0.00690 136 4YZ -0.00771 -0.00446 -0.00417 -0.01255 0.00309 137 17 C 1S -0.02122 0.02742 0.02077 -0.01728 0.04299 138 2S 0.02519 -0.04258 -0.03574 0.03949 -0.05436 139 2PX -0.16118 -0.05952 -0.03288 -0.09175 -0.04325 140 2PY 0.12082 0.09879 -0.00932 0.09300 -0.01685 141 2PZ -0.00868 -0.01003 0.05556 -0.04537 0.10256 142 3S 0.21105 -0.33539 -0.28856 0.16503 -0.81938 143 3PX -0.38985 -0.26566 -0.08930 -0.18715 -0.11568 144 3PY 0.35940 0.27958 -0.01213 0.20656 -0.05415 145 3PZ -0.10537 0.11296 0.09454 -0.06265 0.41613 146 4XX -0.00236 0.00078 0.00288 0.00047 0.00629 147 4YY -0.00626 0.00131 0.00264 -0.00337 0.00193 148 4ZZ 0.00762 0.01122 0.00106 0.00395 -0.00580 149 4XY 0.01025 0.00107 -0.00211 0.00986 -0.01423 150 4XZ -0.02215 0.00518 0.00051 -0.01221 -0.00690 151 4YZ 0.00771 -0.00446 0.00417 0.01255 -0.00309 152 18 H 1S -0.00237 0.00000 -0.04740 -0.03549 0.00265 153 2S 0.48094 0.00000 -1.27437 -0.69494 0.15261 154 19 H 1S 0.04300 -0.00062 0.02144 0.03367 0.07035 155 2S 0.40009 -0.48714 0.35884 0.12621 0.82443 156 20 H 1S 0.04300 0.00062 0.02144 0.03367 0.07035 157 2S 0.40009 0.48714 0.35884 0.12621 0.82443 158 21 H 1S -0.04096 0.00000 0.06374 -0.01892 -0.02197 159 2S -0.43901 0.00000 1.33644 0.41019 -0.24657 160 22 O 1S 0.04129 0.02957 0.00048 0.02131 -0.06013 161 2S -0.06295 -0.02369 -0.00524 -0.03273 0.07897 162 2PX -0.06713 0.00654 -0.04634 -0.10624 0.04971 163 2PY 0.14672 -0.09047 -0.05085 0.07093 0.00159 164 2PZ -0.05482 -0.04949 -0.02084 -0.03356 0.15629 165 3S -0.52608 -0.45491 -0.01281 -0.27181 0.82231 166 3PX -0.11169 0.02662 -0.11771 -0.18291 0.11785 167 3PY 0.28361 -0.11373 -0.10746 0.12199 -0.00569 168 3PZ -0.13699 -0.13206 -0.05273 -0.05468 0.33428 169 4XX 0.01409 0.01685 -0.00636 0.00637 -0.02861 170 4YY 0.01230 0.01950 -0.00119 0.01187 -0.02083 171 4ZZ 0.00954 0.01028 0.00076 0.00216 -0.01447 172 4XY 0.00268 -0.00320 0.00603 -0.00122 -0.00632 173 4XZ -0.00644 -0.00313 0.00906 0.00287 0.00411 174 4YZ -0.00209 -0.00139 0.00254 -0.00071 -0.01101 175 23 O 1S 0.04129 -0.02957 0.00048 0.02131 -0.06013 176 2S -0.06295 0.02369 -0.00524 -0.03273 0.07897 177 2PX -0.06713 -0.00654 -0.04634 -0.10624 0.04971 178 2PY 0.14672 0.09047 -0.05085 0.07093 0.00159 179 2PZ 0.05482 -0.04949 0.02084 0.03356 -0.15629 180 3S -0.52608 0.45491 -0.01281 -0.27181 0.82231 181 3PX -0.11169 -0.02662 -0.11771 -0.18291 0.11785 182 3PY 0.28361 0.11373 -0.10746 0.12199 -0.00569 183 3PZ 0.13699 -0.13206 0.05273 0.05468 -0.33428 184 4XX 0.01409 -0.01685 -0.00636 0.00637 -0.02861 185 4YY 0.01230 -0.01950 -0.00119 0.01187 -0.02083 186 4ZZ 0.00954 -0.01028 0.00076 0.00216 -0.01447 187 4XY 0.00268 0.00320 0.00603 -0.00122 -0.00632 188 4XZ 0.00644 -0.00313 -0.00906 -0.00287 -0.00411 189 4YZ 0.00209 -0.00139 -0.00254 0.00071 0.01101 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21253 0.24290 0.24318 1 1 C 1S 0.00059 -0.05802 -0.01862 -0.03480 0.01125 2 2S -0.01449 0.11048 0.02458 0.04187 -0.03757 3 2PX 0.04760 -0.00388 0.00180 0.12890 -0.03612 4 2PY 0.00344 0.02138 -0.01886 -0.15770 -0.02935 5 2PZ 0.07825 -0.07857 -0.04656 0.20987 -0.05459 6 3S 0.01031 0.53225 0.30023 0.60513 0.08466 7 3PX 0.01912 -0.06263 -0.07284 0.59540 -0.43786 8 3PY -0.26923 0.18454 0.08934 -0.65764 -0.03553 9 3PZ 0.34019 -0.71457 -0.20179 1.02148 -0.13999 10 4XX 0.00293 -0.01010 0.00200 0.00085 0.00225 11 4YY -0.00408 -0.00398 -0.00437 -0.00470 -0.00320 12 4ZZ 0.00064 0.00246 -0.00224 -0.00070 0.00227 13 4XY -0.00161 0.00982 0.00094 -0.00058 0.00079 14 4XZ -0.00412 0.00893 -0.00325 -0.00354 0.02062 15 4YZ 0.00897 -0.00172 0.00236 0.00650 -0.00664 16 2 H 1S -0.00845 -0.03282 -0.01910 0.00863 0.02685 17 2S 0.36730 -1.00391 -0.35755 0.93337 -0.06519 18 3 C 1S -0.01360 0.08143 0.00853 -0.01352 0.00883 19 2S 0.01513 -0.15593 -0.01269 0.02838 -0.00985 20 2PX 0.03702 0.07642 0.03236 -0.09001 -0.09108 21 2PY 0.01892 -0.06568 -0.04562 0.04001 0.11714 22 2PZ 0.02536 0.03854 0.02354 -0.10112 -0.06206 23 3S 0.07354 -0.80296 -0.24606 0.49276 -0.29357 24 3PX 0.02013 0.68196 0.06214 -0.40892 -0.48024 25 3PY 0.09683 -0.45274 -0.04782 0.27217 0.33603 26 3PZ 0.04501 0.40561 0.14587 -0.40579 -0.31638 27 4XX 0.00073 0.00357 -0.00317 0.01511 -0.00895 28 4YY -0.00275 -0.00136 0.00256 -0.00210 0.00237 29 4ZZ -0.00810 0.01527 -0.00033 -0.00932 0.00675 30 4XY 0.00206 0.00025 0.00112 -0.00852 -0.00093 31 4XZ 0.00087 -0.00605 -0.00087 0.00944 0.00354 32 4YZ -0.00094 0.00451 0.00132 0.00569 -0.00495 33 4 H 1S 0.00208 0.04002 -0.00958 0.03906 -0.01438 34 2S 0.01955 1.34340 0.25765 -0.77256 -0.67344 35 5 C 1S 0.01360 -0.08143 0.00853 -0.01352 -0.00883 36 2S -0.01513 0.15593 -0.01269 0.02838 0.00985 37 2PX -0.03702 -0.07642 0.03236 -0.09001 0.09108 38 2PY -0.01892 0.06568 -0.04562 0.04001 -0.11714 39 2PZ 0.02536 0.03854 -0.02354 0.10112 -0.06206 40 3S -0.07354 0.80296 -0.24606 0.49276 0.29357 41 3PX -0.02013 -0.68196 0.06214 -0.40892 0.48024 42 3PY -0.09683 0.45274 -0.04782 0.27217 -0.33603 43 3PZ 0.04501 0.40561 -0.14587 0.40579 -0.31638 44 4XX -0.00073 -0.00357 -0.00317 0.01511 0.00895 45 4YY 0.00275 0.00136 0.00256 -0.00210 -0.00237 46 4ZZ 0.00810 -0.01527 -0.00033 -0.00932 -0.00675 47 4XY -0.00206 -0.00025 0.00112 -0.00852 0.00093 48 4XZ 0.00087 -0.00605 0.00087 -0.00944 0.00354 49 4YZ -0.00094 0.00451 -0.00132 -0.00569 -0.00495 50 6 H 1S -0.00208 -0.04002 -0.00958 0.03906 0.01438 51 2S -0.01955 -1.34340 0.25765 -0.77256 0.67344 52 7 C 1S -0.00059 0.05802 -0.01862 -0.03480 -0.01125 53 2S 0.01449 -0.11048 0.02458 0.04187 0.03757 54 2PX -0.04760 0.00388 0.00180 0.12890 0.03612 55 2PY -0.00344 -0.02138 -0.01886 -0.15770 0.02935 56 2PZ 0.07825 -0.07857 0.04656 -0.20987 -0.05459 57 3S -0.01031 -0.53225 0.30023 0.60513 -0.08466 58 3PX -0.01912 0.06263 -0.07284 0.59540 0.43786 59 3PY 0.26923 -0.18454 0.08934 -0.65764 0.03553 60 3PZ 0.34019 -0.71457 0.20179 -1.02148 -0.13999 61 4XX -0.00293 0.01010 0.00200 0.00085 -0.00225 62 4YY 0.00408 0.00398 -0.00437 -0.00470 0.00320 63 4ZZ -0.00064 -0.00246 -0.00224 -0.00070 -0.00227 64 4XY 0.00161 -0.00982 0.00094 -0.00058 -0.00079 65 4XZ -0.00412 0.00893 0.00325 0.00354 0.02062 66 4YZ 0.00897 -0.00172 -0.00236 -0.00650 -0.00664 67 8 H 1S 0.00845 0.03282 -0.01910 0.00863 -0.02685 68 2S -0.36730 1.00391 -0.35755 0.93337 0.06519 69 9 C 1S -0.09119 -0.02793 -0.00939 0.04451 0.05476 70 2S 0.06291 0.07105 0.00255 -0.02829 -0.06296 71 2PX -0.05796 0.00877 0.05153 0.06837 -0.02382 72 2PY -0.17532 -0.00056 -0.02544 -0.09977 -0.20155 73 2PZ -0.03149 0.07779 0.01902 -0.03750 0.25410 74 3S 1.81751 0.05445 0.24821 -0.98569 -0.90446 75 3PX -0.37409 0.19089 0.10844 0.64442 -0.06342 76 3PY -0.49511 -0.16669 0.04104 -0.64399 -0.81121 77 3PZ -0.46522 0.46359 0.02945 -0.23423 1.08708 78 4XX -0.00485 -0.00575 -0.00570 0.00014 -0.00880 79 4YY -0.00349 -0.00390 0.00459 0.00996 -0.00600 80 4ZZ -0.01319 -0.00021 -0.00162 -0.00170 0.02273 81 4XY 0.00232 0.00509 0.00018 -0.02499 -0.00651 82 4XZ -0.00325 0.00258 -0.00856 -0.01164 0.00220 83 4YZ -0.00358 -0.00078 0.00327 0.00839 -0.00648 84 10 H 1S 0.00074 -0.02879 -0.03632 -0.07061 -0.02590 85 2S -0.04335 -0.42277 -0.30446 -0.11616 0.15132 86 11 H 1S -0.00808 -0.01987 0.01888 -0.04156 -0.04922 87 2S -1.16675 -0.37647 -0.02325 -0.13665 -0.96415 88 12 C 1S 0.09119 0.02793 -0.00939 0.04451 -0.05476 89 2S -0.06291 -0.07105 0.00255 -0.02829 0.06296 90 2PX 0.05796 -0.00877 0.05153 0.06837 0.02382 91 2PY 0.17532 0.00056 -0.02544 -0.09977 0.20155 92 2PZ -0.03149 0.07779 -0.01902 0.03750 0.25410 93 3S -1.81751 -0.05445 0.24821 -0.98569 0.90446 94 3PX 0.37409 -0.19089 0.10844 0.64442 0.06342 95 3PY 0.49511 0.16669 0.04104 -0.64399 0.81121 96 3PZ -0.46522 0.46359 -0.02945 0.23423 1.08708 97 4XX 0.00485 0.00575 -0.00570 0.00014 0.00880 98 4YY 0.00349 0.00390 0.00459 0.00996 0.00600 99 4ZZ 0.01319 0.00021 -0.00162 -0.00170 -0.02273 100 4XY -0.00232 -0.00509 0.00018 -0.02499 0.00651 101 4XZ -0.00325 0.00258 0.00856 0.01164 0.00220 102 4YZ -0.00358 -0.00078 -0.00327 -0.00839 -0.00648 103 13 H 1S -0.00074 0.02879 -0.03632 -0.07061 0.02590 104 2S 0.04335 0.42277 -0.30446 -0.11616 -0.15132 105 14 H 1S 0.00808 0.01987 0.01888 -0.04156 0.04922 106 2S 1.16675 0.37647 -0.02325 -0.13665 0.96415 107 15 C 1S 0.00000 0.00000 -0.11819 -0.00803 0.00000 108 2S 0.00000 0.00000 0.18984 0.02428 0.00000 109 2PX 0.00000 0.00000 -0.00910 0.04422 0.00000 110 2PY 0.00000 0.00000 -0.23638 -0.03432 0.00000 111 2PZ 0.02590 -0.03025 0.00000 0.00000 -0.05935 112 3S 0.00000 0.00000 1.61122 0.09538 0.00000 113 3PX 0.00000 0.00000 0.10445 0.11764 0.00000 114 3PY 0.00000 0.00000 -0.93003 -0.05249 0.00000 115 3PZ -0.01420 -0.21546 0.00000 0.00000 -0.20288 116 4XX 0.00000 0.00000 0.02833 0.00730 0.00000 117 4YY 0.00000 0.00000 -0.00116 0.00293 0.00000 118 4ZZ 0.00000 0.00000 -0.02810 -0.00802 0.00000 119 4XY 0.00000 0.00000 0.01325 0.00178 0.00000 120 4XZ 0.00531 0.00119 0.00000 0.00000 -0.00038 121 4YZ -0.00037 -0.00227 0.00000 0.00000 -0.00526 122 16 C 1S 0.05191 -0.00384 0.04854 0.01485 -0.01207 123 2S -0.07146 0.03029 -0.09896 -0.03140 0.03546 124 2PX -0.14404 -0.00067 -0.03282 0.03368 0.03706 125 2PY -0.05306 -0.04205 -0.06706 -0.04154 0.02960 126 2PZ -0.01399 0.02034 -0.14940 -0.03593 0.03105 127 3S -0.84137 -0.21180 -0.67221 -0.15697 0.05507 128 3PX -0.42805 0.03393 -0.02931 0.02823 0.11217 129 3PY 0.08784 -0.06389 -0.07673 0.00473 0.09251 130 3PZ -0.06132 0.31892 -0.25506 -0.04206 0.19848 131 4XX 0.00083 0.00234 0.00043 0.00117 0.00062 132 4YY 0.00322 -0.00275 0.00243 0.00302 -0.00193 133 4ZZ 0.01197 -0.00214 0.00277 -0.00134 0.00172 134 4XY -0.00346 0.00008 -0.00096 -0.00147 0.00572 135 4XZ -0.00719 0.00171 -0.00856 -0.00371 0.00258 136 4YZ -0.00185 -0.00137 0.01313 0.00719 -0.00072 137 17 C 1S -0.05191 0.00384 0.04854 0.01485 0.01207 138 2S 0.07146 -0.03029 -0.09896 -0.03140 -0.03546 139 2PX 0.14404 0.00067 -0.03282 0.03368 -0.03706 140 2PY 0.05306 0.04205 -0.06706 -0.04154 -0.02960 141 2PZ -0.01399 0.02034 0.14940 0.03593 0.03105 142 3S 0.84137 0.21180 -0.67221 -0.15697 -0.05507 143 3PX 0.42805 -0.03393 -0.02931 0.02823 -0.11217 144 3PY -0.08784 0.06389 -0.07673 0.00473 -0.09251 145 3PZ -0.06132 0.31892 0.25506 0.04206 0.19848 146 4XX -0.00083 -0.00234 0.00043 0.00117 -0.00062 147 4YY -0.00322 0.00275 0.00243 0.00302 0.00193 148 4ZZ -0.01197 0.00214 0.00277 -0.00134 -0.00172 149 4XY 0.00346 -0.00008 -0.00096 -0.00147 -0.00572 150 4XZ -0.00719 0.00171 0.00856 0.00371 0.00258 151 4YZ -0.00185 -0.00137 -0.01313 -0.00719 -0.00072 152 18 H 1S 0.00000 0.00000 0.04471 0.00892 0.00000 153 2S 0.00000 0.00000 0.01798 -0.08197 0.00000 154 19 H 1S 0.02921 -0.00181 -0.02293 -0.00257 -0.01257 155 2S 0.86404 -0.15928 0.60017 0.08507 -0.27164 156 20 H 1S -0.02921 0.00181 -0.02293 -0.00257 0.01257 157 2S -0.86404 0.15928 0.60017 0.08507 0.27164 158 21 H 1S 0.00000 0.00000 0.04830 0.02839 0.00000 159 2S 0.00000 0.00000 -0.49733 0.11665 0.00000 160 22 O 1S 0.00303 0.00578 0.03324 -0.00515 0.00179 161 2S -0.00958 -0.00170 -0.03139 0.02449 0.00487 162 2PX -0.04722 0.01210 0.13276 0.01056 0.03863 163 2PY 0.00778 -0.03865 -0.16266 -0.06678 -0.05221 164 2PZ -0.02380 -0.01751 -0.21563 -0.02133 -0.01305 165 3S -0.00474 -0.11748 -0.53515 0.00017 -0.04985 166 3PX -0.07389 0.01836 0.23579 0.02562 0.07557 167 3PY -0.00149 -0.06965 -0.31831 -0.08581 -0.08167 168 3PZ -0.00402 -0.06792 -0.48001 -0.03413 -0.04620 169 4XX 0.00685 0.00603 0.01908 0.00285 0.00111 170 4YY -0.00324 0.00254 0.00766 -0.00204 0.00452 171 4ZZ -0.00282 -0.00025 0.01361 0.00677 0.00182 172 4XY -0.00372 -0.00092 0.01159 0.00226 0.00076 173 4XZ 0.00211 0.00104 -0.00748 -0.00186 0.00036 174 4YZ -0.00372 -0.00213 0.00368 0.00088 -0.00090 175 23 O 1S -0.00303 -0.00578 0.03324 -0.00515 -0.00179 176 2S 0.00958 0.00170 -0.03139 0.02449 -0.00487 177 2PX 0.04722 -0.01210 0.13276 0.01056 -0.03863 178 2PY -0.00778 0.03865 -0.16266 -0.06678 0.05221 179 2PZ -0.02380 -0.01751 0.21563 0.02133 -0.01305 180 3S 0.00474 0.11748 -0.53515 0.00017 0.04985 181 3PX 0.07389 -0.01836 0.23579 0.02562 -0.07557 182 3PY 0.00149 0.06965 -0.31831 -0.08581 0.08167 183 3PZ -0.00402 -0.06792 0.48001 0.03413 -0.04620 184 4XX -0.00685 -0.00603 0.01908 0.00285 -0.00111 185 4YY 0.00324 -0.00254 0.00766 -0.00204 -0.00452 186 4ZZ 0.00282 0.00025 0.01361 0.00677 -0.00182 187 4XY 0.00372 0.00092 0.01159 0.00226 -0.00076 188 4XZ 0.00211 0.00104 0.00748 0.00186 0.00036 189 4YZ -0.00372 -0.00213 -0.00368 -0.00088 -0.00090 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32865 0.37585 1 1 C 1S 0.02259 -0.05271 0.05188 0.01301 0.00626 2 2S -0.02684 0.06034 -0.04468 0.01095 0.06160 3 2PX -0.05204 0.02396 0.22904 0.01016 -0.01483 4 2PY 0.01661 -0.16500 -0.06290 0.05347 -0.00467 5 2PZ -0.02347 0.03928 -0.12539 0.02928 0.00237 6 3S -0.62006 1.30282 -1.51951 -0.39112 -0.48296 7 3PX -0.12139 0.28342 1.42306 0.09601 0.19161 8 3PY -0.00426 -0.63327 -0.41276 0.01002 -0.00139 9 3PZ -0.09829 0.09440 -0.87551 -0.10803 -0.31433 10 4XX 0.01529 -0.01835 0.00956 0.00543 0.00785 11 4YY -0.00045 -0.00791 -0.00035 -0.01061 -0.00651 12 4ZZ -0.01373 0.01972 -0.00195 0.00875 0.00471 13 4XY -0.00452 0.01095 0.00359 -0.00041 -0.00053 14 4XZ -0.00073 -0.01670 -0.01763 -0.00294 -0.00668 15 4YZ 0.01027 0.00893 0.00473 0.01042 -0.01102 16 2 H 1S -0.06994 0.07948 -0.02801 0.03990 0.00380 17 2S -0.00756 -0.10514 -0.41949 0.12470 -0.15021 18 3 C 1S 0.01995 -0.04517 -0.06143 -0.01581 -0.01482 19 2S -0.01986 0.05050 0.04015 0.03189 0.00784 20 2PX 0.10284 0.02040 0.14398 0.04148 0.04372 21 2PY -0.03746 0.06468 -0.03421 -0.03044 0.01093 22 2PZ -0.06443 0.19071 -0.04304 0.01175 -0.02404 23 3S -0.47181 1.31413 2.01156 0.39135 0.65608 24 3PX 0.44826 -0.07475 1.18430 0.20484 0.43588 25 3PY -0.21326 0.24057 -0.29164 -0.08907 -0.06454 26 3PZ -0.25074 1.30172 -0.74304 0.15898 0.23473 27 4XX -0.00581 0.01556 -0.02128 0.00652 0.00175 28 4YY -0.00195 0.00435 0.00310 -0.00270 -0.00744 29 4ZZ 0.01177 -0.02230 0.00822 -0.00181 0.00672 30 4XY 0.00624 -0.01613 -0.00159 0.00120 -0.01036 31 4XZ -0.00581 0.00176 0.03135 0.00041 -0.00211 32 4YZ 0.00185 0.00179 -0.01164 0.00157 -0.00108 33 4 H 1S -0.02293 0.06791 0.08769 -0.00284 0.02645 34 2S 0.45986 0.17250 0.19512 0.12660 0.18602 35 5 C 1S -0.01995 0.04517 -0.06143 0.01581 0.01482 36 2S 0.01986 -0.05050 0.04015 -0.03189 -0.00784 37 2PX -0.10284 -0.02040 0.14398 -0.04148 -0.04372 38 2PY 0.03746 -0.06468 -0.03421 0.03044 -0.01093 39 2PZ -0.06443 0.19071 0.04304 0.01175 -0.02404 40 3S 0.47181 -1.31413 2.01156 -0.39135 -0.65608 41 3PX -0.44826 0.07475 1.18430 -0.20484 -0.43588 42 3PY 0.21326 -0.24057 -0.29164 0.08907 0.06454 43 3PZ -0.25074 1.30172 0.74304 0.15898 0.23473 44 4XX 0.00581 -0.01556 -0.02128 -0.00652 -0.00175 45 4YY 0.00195 -0.00435 0.00310 0.00270 0.00744 46 4ZZ -0.01177 0.02230 0.00822 0.00181 -0.00672 47 4XY -0.00624 0.01613 -0.00159 -0.00120 0.01036 48 4XZ -0.00581 0.00176 -0.03135 0.00041 -0.00211 49 4YZ 0.00185 0.00179 0.01164 0.00157 -0.00108 50 6 H 1S 0.02293 -0.06791 0.08769 0.00284 -0.02645 51 2S -0.45986 -0.17250 0.19512 -0.12660 -0.18602 52 7 C 1S -0.02259 0.05271 0.05188 -0.01301 -0.00626 53 2S 0.02684 -0.06034 -0.04468 -0.01095 -0.06160 54 2PX 0.05204 -0.02396 0.22904 -0.01016 0.01483 55 2PY -0.01661 0.16500 -0.06290 -0.05347 0.00467 56 2PZ -0.02347 0.03928 0.12539 0.02928 0.00237 57 3S 0.62006 -1.30282 -1.51951 0.39112 0.48296 58 3PX 0.12139 -0.28342 1.42306 -0.09601 -0.19161 59 3PY 0.00426 0.63327 -0.41276 -0.01002 0.00139 60 3PZ -0.09829 0.09440 0.87551 -0.10803 -0.31433 61 4XX -0.01529 0.01835 0.00956 -0.00543 -0.00785 62 4YY 0.00045 0.00791 -0.00035 0.01061 0.00651 63 4ZZ 0.01373 -0.01972 -0.00195 -0.00875 -0.00471 64 4XY 0.00452 -0.01095 0.00359 0.00041 0.00053 65 4XZ -0.00073 -0.01670 0.01763 -0.00294 -0.00668 66 4YZ 0.01027 0.00893 -0.00473 0.01042 -0.01102 67 8 H 1S 0.06994 -0.07948 -0.02801 -0.03990 -0.00380 68 2S 0.00756 0.10514 -0.41949 -0.12470 0.15021 69 9 C 1S 0.01091 -0.01793 0.01192 0.00335 -0.00384 70 2S -0.00005 0.02396 -0.00977 0.00580 0.01644 71 2PX -0.18134 -0.24950 0.03180 -0.02267 0.02769 72 2PY -0.12711 0.09750 -0.00802 0.07066 0.00510 73 2PZ -0.19883 0.14030 -0.07223 -0.04720 0.02481 74 3S -0.25253 0.27022 -0.49715 -0.19197 -0.07193 75 3PX -0.61584 -1.00776 -0.12924 -0.02507 0.17231 76 3PY -0.65321 0.41296 -0.11297 0.05749 0.02037 77 3PZ -0.71028 0.52215 -0.29479 -0.22130 0.12657 78 4XX 0.01054 -0.01302 -0.01021 0.01118 -0.00075 79 4YY 0.00762 0.00338 -0.00197 -0.01236 -0.00457 80 4ZZ -0.01257 0.00850 0.01261 -0.00219 0.00102 81 4XY -0.00330 0.01072 0.00383 -0.00301 0.00017 82 4XZ -0.00446 -0.00441 -0.00493 -0.00142 -0.00077 83 4YZ -0.00378 0.00258 0.02351 0.00267 -0.00149 84 10 H 1S 0.06265 -0.00501 -0.03235 0.04676 -0.00195 85 2S 1.30609 0.62457 0.18515 0.23508 -0.19379 86 11 H 1S -0.00576 0.01385 -0.04456 -0.02866 -0.01231 87 2S -0.47070 -0.15888 0.07152 0.25761 0.02312 88 12 C 1S -0.01091 0.01793 0.01192 -0.00335 0.00384 89 2S 0.00005 -0.02396 -0.00977 -0.00580 -0.01644 90 2PX 0.18134 0.24950 0.03180 0.02267 -0.02769 91 2PY 0.12711 -0.09750 -0.00802 -0.07066 -0.00510 92 2PZ -0.19883 0.14030 0.07223 -0.04720 0.02481 93 3S 0.25253 -0.27022 -0.49715 0.19197 0.07193 94 3PX 0.61584 1.00776 -0.12924 0.02507 -0.17231 95 3PY 0.65321 -0.41296 -0.11297 -0.05749 -0.02037 96 3PZ -0.71028 0.52215 0.29479 -0.22130 0.12657 97 4XX -0.01054 0.01302 -0.01021 -0.01118 0.00075 98 4YY -0.00762 -0.00338 -0.00197 0.01236 0.00457 99 4ZZ 0.01257 -0.00850 0.01261 0.00219 -0.00102 100 4XY 0.00330 -0.01072 0.00383 0.00301 -0.00017 101 4XZ -0.00446 -0.00441 0.00493 -0.00142 -0.00077 102 4YZ -0.00378 0.00258 -0.02351 0.00267 -0.00149 103 13 H 1S -0.06265 0.00501 -0.03235 -0.04676 0.00195 104 2S -1.30609 -0.62457 0.18515 -0.23508 0.19379 105 14 H 1S 0.00576 -0.01385 -0.04456 0.02866 0.01231 106 2S 0.47070 0.15888 0.07152 -0.25761 -0.02312 107 15 C 1S 0.00000 0.00000 -0.00292 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00489 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00926 0.00000 0.00000 110 2PY 0.00000 0.00000 -0.00339 0.00000 0.00000 111 2PZ -0.02138 0.00191 0.00000 -0.03264 -0.34541 112 3S 0.00000 0.00000 0.02550 0.00000 0.00000 113 3PX 0.00000 0.00000 0.02526 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.04985 0.00000 0.00000 115 3PZ 0.08076 0.01686 0.00000 -0.94164 0.13294 116 4XX 0.00000 0.00000 0.00101 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00108 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00498 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00178 0.00000 0.00000 120 4XZ -0.00467 0.00091 0.00000 -0.00451 0.00610 121 4YZ 0.00121 -0.00072 0.00000 -0.01232 -0.02169 122 16 C 1S -0.04396 -0.01573 -0.00553 0.01645 -0.10929 123 2S 0.08045 0.02064 0.02751 0.02448 0.10567 124 2PX 0.11184 0.08272 0.03870 -0.09520 -0.24880 125 2PY 0.05162 0.03568 0.00338 0.14074 0.11449 126 2PZ -0.00204 -0.01254 -0.01335 0.23687 -0.16477 127 3S 0.76700 0.31114 0.13420 -1.23586 2.60530 128 3PX 0.44611 0.23759 0.00798 -0.36229 -1.04337 129 3PY -0.10671 -0.13947 -0.05304 0.67958 1.08468 130 3PZ -0.16415 -0.05974 0.08673 1.77531 -1.84332 131 4XX 0.00130 -0.00168 -0.00284 -0.00712 0.00870 132 4YY -0.00363 -0.00040 0.00157 -0.00172 0.01135 133 4ZZ -0.00763 -0.00533 0.00593 0.02372 -0.02631 134 4XY 0.00694 0.00197 -0.00531 0.01626 0.01081 135 4XZ 0.00413 0.00114 -0.00177 0.00045 -0.00496 136 4YZ 0.00037 -0.00089 -0.00608 0.00492 -0.00248 137 17 C 1S 0.04396 0.01573 -0.00553 -0.01645 0.10929 138 2S -0.08045 -0.02064 0.02751 -0.02448 -0.10567 139 2PX -0.11184 -0.08272 0.03870 0.09520 0.24880 140 2PY -0.05162 -0.03568 0.00338 -0.14074 -0.11449 141 2PZ -0.00204 -0.01254 0.01335 0.23687 -0.16477 142 3S -0.76700 -0.31114 0.13420 1.23586 -2.60530 143 3PX -0.44611 -0.23759 0.00798 0.36229 1.04337 144 3PY 0.10671 0.13947 -0.05304 -0.67958 -1.08468 145 3PZ -0.16415 -0.05974 -0.08673 1.77531 -1.84332 146 4XX -0.00130 0.00168 -0.00284 0.00712 -0.00870 147 4YY 0.00363 0.00040 0.00157 0.00172 -0.01135 148 4ZZ 0.00763 0.00533 0.00593 -0.02372 0.02631 149 4XY -0.00694 -0.00197 -0.00531 -0.01626 -0.01081 150 4XZ 0.00413 0.00114 0.00177 0.00045 -0.00496 151 4YZ 0.00037 -0.00089 0.00608 0.00492 -0.00248 152 18 H 1S 0.00000 0.00000 0.00936 0.00000 0.00000 153 2S 0.00000 0.00000 0.00363 0.00000 0.00000 154 19 H 1S -0.03618 -0.02344 0.00051 -0.04911 -0.07989 155 2S -0.69415 -0.35901 -0.21819 -0.30122 1.11722 156 20 H 1S 0.03618 0.02344 0.00051 0.04911 0.07989 157 2S 0.69415 0.35901 -0.21819 0.30122 -1.11722 158 21 H 1S 0.00000 0.00000 0.00406 0.00000 0.00000 159 2S 0.00000 0.00000 0.02600 0.00000 0.00000 160 22 O 1S -0.00148 0.00156 0.00071 -0.02053 -0.03943 161 2S 0.01866 0.01699 -0.00102 0.05547 0.02451 162 2PX 0.03827 0.00243 0.01077 0.13826 0.12035 163 2PY -0.00886 -0.00541 -0.00416 -0.21015 -0.19609 164 2PZ 0.03112 -0.00189 -0.01645 -0.07454 0.00620 165 3S -0.05962 -0.10215 -0.02478 0.19587 0.93440 166 3PX 0.02752 -0.00809 0.00106 0.33745 0.26320 167 3PY 0.05484 0.04172 0.00464 -0.50970 -0.38655 168 3PZ 0.02177 0.00084 0.00414 -0.20637 0.29359 169 4XX -0.00263 0.00356 0.00178 0.00277 -0.02687 170 4YY 0.00186 0.00650 -0.00257 0.00338 -0.01617 171 4ZZ 0.00868 0.00745 0.00171 -0.00974 -0.00150 172 4XY 0.00537 0.00134 0.00107 0.00176 -0.01162 173 4XZ -0.00365 -0.00513 0.00050 0.01348 -0.00893 174 4YZ 0.00533 -0.00118 -0.00085 -0.02202 0.02848 175 23 O 1S 0.00148 -0.00156 0.00071 0.02053 0.03943 176 2S -0.01866 -0.01699 -0.00102 -0.05547 -0.02451 177 2PX -0.03827 -0.00243 0.01077 -0.13826 -0.12035 178 2PY 0.00886 0.00541 -0.00416 0.21015 0.19609 179 2PZ 0.03112 -0.00189 0.01645 -0.07454 0.00620 180 3S 0.05962 0.10215 -0.02478 -0.19587 -0.93440 181 3PX -0.02752 0.00809 0.00106 -0.33745 -0.26320 182 3PY -0.05484 -0.04172 0.00464 0.50970 0.38655 183 3PZ 0.02177 0.00084 -0.00414 -0.20637 0.29359 184 4XX 0.00263 -0.00356 0.00178 -0.00277 0.02687 185 4YY -0.00186 -0.00650 -0.00257 -0.00338 0.01617 186 4ZZ -0.00868 -0.00745 0.00171 0.00974 0.00150 187 4XY -0.00537 -0.00134 0.00107 -0.00176 0.01162 188 4XZ -0.00365 -0.00513 -0.00050 0.01348 -0.00893 189 4YZ 0.00533 -0.00118 0.00085 -0.02202 0.02848 66 67 68 69 70 V V V V V Eigenvalues -- 0.43553 0.47079 0.48268 0.48732 0.50575 1 1 C 1S 0.07625 -0.00677 0.04853 -0.01036 0.00189 2 2S -0.06357 0.11354 0.00605 -0.03893 0.02981 3 2PX -0.16753 -0.08937 0.11058 0.09126 -0.30091 4 2PY 0.08878 0.10271 -0.12973 -0.14270 0.01775 5 2PZ -0.12638 0.06460 -0.06707 -0.04985 -0.03007 6 3S -2.15788 0.01094 -2.35277 0.27873 0.19102 7 3PX -0.25974 0.15699 2.28340 -0.26702 0.48204 8 3PY 0.72261 -0.04378 -0.78423 0.34847 -0.10190 9 3PZ -1.79909 -0.04519 -1.08199 0.25035 0.14270 10 4XX -0.01307 0.00746 0.02340 -0.01635 0.01567 11 4YY 0.00392 0.01019 -0.01327 0.00328 -0.02658 12 4ZZ 0.00238 -0.00730 -0.00984 0.00007 0.00479 13 4XY 0.00925 -0.01511 0.01108 -0.01679 -0.00324 14 4XZ -0.01644 -0.01782 -0.01281 0.02505 -0.02605 15 4YZ -0.00539 -0.00749 0.00470 -0.01587 0.01494 16 2 H 1S 0.08706 -0.05097 -0.03838 0.01638 0.04424 17 2S -0.73446 -0.00398 -0.27724 0.04341 0.05329 18 3 C 1S -0.09086 0.00822 -0.03934 0.01127 0.00342 19 2S 0.02617 0.05808 0.01508 0.16073 0.30067 20 2PX 0.06273 0.12356 0.19487 -0.07026 0.17614 21 2PY -0.08714 0.17992 -0.01933 0.17618 -0.01673 22 2PZ 0.17880 -0.04523 -0.21599 0.25579 -0.10601 23 3S 3.40747 -0.14674 1.77263 -0.42017 -0.32191 24 3PX 1.28361 -0.14774 2.38734 0.03276 -0.18717 25 3PY -0.60493 -0.14812 -0.49530 -0.19980 0.03196 26 3PZ 2.40437 0.16094 -1.52111 -0.30117 0.17392 27 4XX 0.00674 0.02074 -0.01182 -0.00064 0.04693 28 4YY 0.00366 -0.00115 0.00032 -0.00929 -0.00717 29 4ZZ -0.01032 -0.00336 0.02149 0.05324 0.02525 30 4XY -0.00371 -0.00283 -0.00767 -0.00926 -0.02641 31 4XZ -0.01067 -0.01670 -0.00623 0.02107 -0.00615 32 4YZ 0.00265 0.00772 0.00231 -0.00505 0.00580 33 4 H 1S -0.04302 0.00053 -0.03505 0.10830 0.10307 34 2S 0.99326 0.08098 0.48800 0.02954 0.04171 35 5 C 1S 0.09086 0.00822 0.03934 0.01127 0.00342 36 2S -0.02617 0.05808 -0.01508 0.16073 0.30067 37 2PX -0.06273 0.12356 -0.19487 -0.07026 0.17614 38 2PY 0.08714 0.17992 0.01933 0.17618 -0.01673 39 2PZ 0.17880 0.04523 -0.21599 -0.25579 0.10601 40 3S -3.40747 -0.14674 -1.77263 -0.42017 -0.32191 41 3PX -1.28361 -0.14774 -2.38734 0.03276 -0.18717 42 3PY 0.60493 -0.14812 0.49530 -0.19980 0.03196 43 3PZ 2.40437 -0.16094 -1.52111 0.30117 -0.17392 44 4XX -0.00674 0.02074 0.01182 -0.00064 0.04693 45 4YY -0.00366 -0.00115 -0.00032 -0.00929 -0.00717 46 4ZZ 0.01032 -0.00336 -0.02149 0.05324 0.02525 47 4XY 0.00371 -0.00283 0.00767 -0.00926 -0.02641 48 4XZ -0.01067 0.01670 -0.00623 -0.02107 0.00615 49 4YZ 0.00265 -0.00772 0.00231 0.00505 -0.00580 50 6 H 1S 0.04302 0.00053 0.03505 0.10830 0.10307 51 2S -0.99326 0.08098 -0.48800 0.02954 0.04171 52 7 C 1S -0.07625 -0.00677 -0.04853 -0.01036 0.00189 53 2S 0.06357 0.11354 -0.00605 -0.03893 0.02981 54 2PX 0.16753 -0.08937 -0.11058 0.09126 -0.30091 55 2PY -0.08878 0.10271 0.12973 -0.14270 0.01775 56 2PZ -0.12638 -0.06460 -0.06707 0.04985 0.03007 57 3S 2.15788 0.01094 2.35277 0.27873 0.19102 58 3PX 0.25974 0.15699 -2.28340 -0.26702 0.48204 59 3PY -0.72261 -0.04378 0.78423 0.34847 -0.10190 60 3PZ -1.79909 0.04519 -1.08199 -0.25035 -0.14270 61 4XX 0.01307 0.00746 -0.02340 -0.01635 0.01567 62 4YY -0.00392 0.01019 0.01327 0.00328 -0.02658 63 4ZZ -0.00238 -0.00730 0.00984 0.00007 0.00479 64 4XY -0.00925 -0.01511 -0.01108 -0.01679 -0.00324 65 4XZ -0.01644 0.01782 -0.01281 -0.02505 0.02605 66 4YZ -0.00539 0.00749 0.00470 0.01587 -0.01494 67 8 H 1S -0.08706 -0.05097 0.03838 0.01638 0.04424 68 2S 0.73446 -0.00398 0.27724 0.04341 0.05329 69 9 C 1S 0.05513 0.00113 0.01133 -0.00269 -0.00002 70 2S 0.01997 0.05975 -0.00339 0.03139 0.02592 71 2PX 0.04929 0.07618 -0.06180 -0.08305 -0.07404 72 2PY -0.10087 0.13096 0.11111 0.09596 -0.10948 73 2PZ -0.03743 -0.13583 0.20411 0.18403 -0.18487 74 3S -1.77134 -0.12258 -0.10748 0.00979 -0.18518 75 3PX 1.29966 -0.12805 0.01343 0.13420 0.09855 76 3PY -1.19945 -0.12361 0.31830 -0.10221 0.06916 77 3PZ 0.28956 0.11900 1.16080 -0.16143 0.20104 78 4XX -0.00424 0.01173 0.01228 0.02127 -0.04462 79 4YY 0.01214 -0.02858 -0.02013 0.00499 0.00666 80 4ZZ -0.00251 0.02827 0.00833 -0.02651 0.03809 81 4XY -0.02779 -0.00253 -0.00737 -0.01479 0.02429 82 4XZ -0.00110 0.01623 0.00117 -0.00475 -0.00337 83 4YZ -0.00208 0.01470 -0.00866 0.00409 -0.02390 84 10 H 1S -0.06895 0.07661 0.05931 0.02490 -0.12948 85 2S -0.25752 0.03262 -0.21476 -0.05793 0.04956 86 11 H 1S -0.04495 -0.11388 -0.06259 -0.00745 0.11359 87 2S -0.28597 0.09335 0.03039 0.03077 -0.04427 88 12 C 1S -0.05513 0.00113 -0.01133 -0.00269 -0.00002 89 2S -0.01997 0.05975 0.00339 0.03139 0.02592 90 2PX -0.04929 0.07618 0.06180 -0.08305 -0.07404 91 2PY 0.10087 0.13096 -0.11111 0.09596 -0.10948 92 2PZ -0.03743 0.13583 0.20411 -0.18403 0.18487 93 3S 1.77134 -0.12258 0.10748 0.00979 -0.18518 94 3PX -1.29966 -0.12805 -0.01343 0.13420 0.09855 95 3PY 1.19945 -0.12361 -0.31830 -0.10221 0.06916 96 3PZ 0.28956 -0.11900 1.16080 0.16143 -0.20104 97 4XX 0.00424 0.01173 -0.01228 0.02127 -0.04462 98 4YY -0.01214 -0.02858 0.02013 0.00499 0.00666 99 4ZZ 0.00251 0.02827 -0.00833 -0.02651 0.03809 100 4XY 0.02779 -0.00253 0.00737 -0.01479 0.02429 101 4XZ -0.00110 -0.01623 0.00117 0.00475 0.00337 102 4YZ -0.00208 -0.01470 -0.00866 -0.00409 0.02390 103 13 H 1S 0.06895 0.07661 -0.05931 0.02490 -0.12948 104 2S 0.25752 0.03262 0.21476 -0.05793 0.04956 105 14 H 1S 0.04495 -0.11388 0.06259 -0.00745 0.11359 106 2S 0.28597 0.09335 -0.03039 0.03077 -0.04427 107 15 C 1S 0.00000 -0.00506 0.00000 -0.00297 -0.01420 108 2S 0.00000 0.28764 0.00000 0.24099 0.11636 109 2PX 0.00000 0.16352 0.00000 -0.04655 -0.07762 110 2PY 0.00000 -0.37673 0.00000 -0.46266 -0.23524 111 2PZ 0.07963 0.00000 0.21607 0.00000 0.00000 112 3S 0.00000 -0.77674 0.00000 -0.56239 -0.14404 113 3PX 0.00000 -0.35829 0.00000 0.13600 0.27206 114 3PY 0.00000 0.81104 0.00000 1.06148 0.34010 115 3PZ -0.00702 0.00000 -0.25594 0.00000 0.00000 116 4XX 0.00000 0.00171 0.00000 0.02059 0.01368 117 4YY 0.00000 0.02732 0.00000 -0.00527 -0.01893 118 4ZZ 0.00000 -0.04092 0.00000 -0.01631 -0.01111 119 4XY 0.00000 -0.00232 0.00000 -0.03195 -0.00197 120 4XZ -0.00290 0.00000 0.00305 0.00000 0.00000 121 4YZ 0.00517 0.00000 0.01082 0.00000 0.00000 122 16 C 1S 0.01375 0.00814 0.01266 -0.00984 -0.01874 123 2S -0.03211 0.19195 -0.08235 -0.04575 0.10565 124 2PX 0.00715 0.19958 0.03008 -0.18386 -0.25129 125 2PY -0.05428 -0.08916 -0.13659 -0.15309 0.04665 126 2PZ -0.01515 -0.31216 -0.03317 0.03246 0.15501 127 3S -0.22193 -0.04020 0.02824 0.00051 -0.07830 128 3PX -0.00625 -0.28641 -0.04615 0.14193 0.28009 129 3PY 0.07279 0.10080 0.13433 0.26868 -0.00643 130 3PZ 0.00516 0.39990 -0.15572 -0.11760 -0.13884 131 4XX 0.00005 -0.00999 0.00934 -0.00675 -0.01966 132 4YY -0.00093 -0.01307 -0.01044 -0.01254 0.01139 133 4ZZ -0.00051 0.06761 -0.00205 -0.00047 0.00393 134 4XY -0.00356 -0.03393 -0.00250 0.01447 0.01265 135 4XZ -0.00073 -0.00281 -0.00340 -0.01021 0.00185 136 4YZ 0.00125 -0.00023 0.00383 0.00751 -0.01783 137 17 C 1S -0.01375 0.00814 -0.01266 -0.00984 -0.01874 138 2S 0.03211 0.19195 0.08235 -0.04575 0.10565 139 2PX -0.00715 0.19958 -0.03008 -0.18386 -0.25129 140 2PY 0.05428 -0.08916 0.13659 -0.15309 0.04665 141 2PZ -0.01515 0.31216 -0.03317 -0.03246 -0.15501 142 3S 0.22193 -0.04020 -0.02824 0.00051 -0.07830 143 3PX 0.00625 -0.28641 0.04615 0.14193 0.28009 144 3PY -0.07279 0.10080 -0.13433 0.26868 -0.00643 145 3PZ 0.00516 -0.39990 -0.15572 0.11760 0.13884 146 4XX -0.00005 -0.00999 -0.00934 -0.00675 -0.01966 147 4YY 0.00093 -0.01307 0.01044 -0.01254 0.01139 148 4ZZ 0.00051 0.06761 0.00205 -0.00047 0.00393 149 4XY 0.00356 -0.03393 0.00250 0.01447 0.01265 150 4XZ -0.00073 0.00281 -0.00340 0.01021 -0.00185 151 4YZ 0.00125 0.00023 0.00383 -0.00751 0.01783 152 18 H 1S 0.00000 0.00256 0.00000 -0.19721 -0.08029 153 2S 0.00000 -0.02732 0.00000 -0.20373 -0.12796 154 19 H 1S 0.02028 0.12548 0.04237 -0.08162 -0.11494 155 2S 0.14674 -0.00101 0.22675 0.14822 -0.09041 156 20 H 1S -0.02028 0.12548 -0.04237 -0.08162 -0.11494 157 2S -0.14674 -0.00101 -0.22675 0.14822 -0.09041 158 21 H 1S 0.00000 -0.03609 0.00000 0.06185 0.02964 159 2S 0.00000 -0.02054 0.00000 0.03613 0.12330 160 22 O 1S 0.00431 -0.01240 0.00557 0.00025 0.00860 161 2S -0.03215 0.00220 -0.01296 -0.08488 -0.06228 162 2PX -0.00576 0.02802 -0.03815 -0.08025 -0.14356 163 2PY 0.06333 -0.10442 0.05498 -0.05979 -0.02807 164 2PZ 0.01035 -0.06613 0.01696 -0.04704 -0.10931 165 3S 0.00762 0.31748 -0.07911 0.41189 0.20996 166 3PX -0.02362 0.03023 -0.01577 -0.09140 -0.03180 167 3PY 0.03932 0.07204 0.01405 -0.03370 -0.02313 168 3PZ 0.00045 0.28064 -0.00121 0.14221 0.05507 169 4XX -0.00235 -0.03797 0.01305 -0.04761 -0.01194 170 4YY -0.00494 -0.03483 -0.00568 -0.01419 0.00662 171 4ZZ -0.01062 0.06146 -0.00715 0.01551 0.00580 172 4XY 0.00106 -0.00409 -0.00738 -0.01171 -0.03733 173 4XZ 0.00453 -0.01167 0.01163 -0.00594 0.00326 174 4YZ -0.00460 0.02823 -0.02220 0.02603 0.00353 175 23 O 1S -0.00431 -0.01240 -0.00557 0.00025 0.00860 176 2S 0.03215 0.00220 0.01296 -0.08488 -0.06228 177 2PX 0.00576 0.02802 0.03815 -0.08025 -0.14356 178 2PY -0.06333 -0.10442 -0.05498 -0.05979 -0.02807 179 2PZ 0.01035 0.06613 0.01696 0.04704 0.10931 180 3S -0.00762 0.31748 0.07911 0.41189 0.20996 181 3PX 0.02362 0.03023 0.01577 -0.09140 -0.03180 182 3PY -0.03932 0.07204 -0.01405 -0.03370 -0.02313 183 3PZ 0.00045 -0.28064 -0.00121 -0.14221 -0.05507 184 4XX 0.00235 -0.03797 -0.01305 -0.04761 -0.01194 185 4YY 0.00494 -0.03483 0.00568 -0.01419 0.00662 186 4ZZ 0.01062 0.06146 0.00715 0.01551 0.00580 187 4XY -0.00106 -0.00409 0.00738 -0.01171 -0.03733 188 4XZ 0.00453 0.01167 0.01163 0.00594 -0.00326 189 4YZ -0.00460 -0.02823 -0.02220 -0.02603 -0.00353 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53412 0.54683 0.57017 0.57365 1 1 C 1S -0.00182 0.00640 0.01238 -0.03623 0.00190 2 2S -0.08226 0.08027 -0.01307 0.00534 0.09627 3 2PX 0.09203 0.06558 0.01920 0.08057 -0.33014 4 2PY 0.14732 0.04254 0.06968 0.05094 -0.06595 5 2PZ -0.00089 0.05716 -0.00174 0.18358 -0.07623 6 3S -0.22412 -0.11428 -0.40072 -0.12225 0.98692 7 3PX -0.09898 -0.20518 0.23144 -0.34065 0.27285 8 3PY -0.20450 -0.20612 -0.15660 -0.10521 0.16708 9 3PZ -0.25373 -0.02854 -0.21130 -0.21966 0.74813 10 4XX -0.04561 0.02351 0.00108 -0.01564 0.03992 11 4YY -0.01061 0.00342 -0.00584 0.03067 -0.03512 12 4ZZ 0.03744 0.00015 0.00460 -0.05795 0.03435 13 4XY 0.03814 -0.01290 0.00016 0.04588 -0.04320 14 4XZ -0.00372 0.02367 -0.00348 0.01377 0.00829 15 4YZ 0.02721 -0.00442 0.01741 0.03782 -0.04098 16 2 H 1S 0.12427 -0.02805 0.01474 -0.33761 0.17957 17 2S -0.21066 0.08947 -0.04637 0.05255 0.22146 18 3 C 1S 0.00563 0.00199 -0.00159 0.01614 0.03646 19 2S -0.24076 0.11980 0.02484 -0.08102 0.12743 20 2PX -0.05646 -0.02629 0.08677 -0.04482 0.04123 21 2PY 0.24270 -0.12617 0.08495 0.17289 -0.16651 22 2PZ -0.09184 0.12632 -0.01577 0.25031 -0.29915 23 3S 0.30150 -0.10603 0.15475 0.03390 -0.75097 24 3PX 0.14545 0.02306 0.23874 -0.02266 -0.61147 25 3PY -0.16725 0.13440 -0.20817 -0.08698 0.26202 26 3PZ 0.12976 -0.17892 -0.16481 -0.26643 0.29116 27 4XX 0.01635 0.00042 0.00635 -0.00427 0.01065 28 4YY 0.00142 -0.00623 0.00007 -0.00764 -0.02763 29 4ZZ -0.04620 0.03421 0.00229 0.01845 0.06990 30 4XY -0.00868 0.01227 0.00541 0.01519 -0.02861 31 4XZ 0.03572 -0.00742 -0.00001 -0.03008 -0.00752 32 4YZ 0.00380 -0.00182 -0.00231 0.02933 0.00353 33 4 H 1S 0.12809 -0.05338 0.01335 -0.12749 0.16211 34 2S -0.09603 0.02619 0.10860 0.04063 -0.09915 35 5 C 1S 0.00563 0.00199 0.00159 0.01614 -0.03646 36 2S -0.24076 0.11980 -0.02484 -0.08102 -0.12743 37 2PX -0.05646 -0.02629 -0.08677 -0.04482 -0.04123 38 2PY 0.24270 -0.12617 -0.08495 0.17289 0.16651 39 2PZ 0.09184 -0.12632 -0.01577 -0.25031 -0.29915 40 3S 0.30150 -0.10603 -0.15475 0.03390 0.75097 41 3PX 0.14545 0.02306 -0.23874 -0.02266 0.61147 42 3PY -0.16725 0.13440 0.20817 -0.08698 -0.26202 43 3PZ -0.12976 0.17892 -0.16481 0.26643 0.29116 44 4XX 0.01635 0.00042 -0.00635 -0.00427 -0.01065 45 4YY 0.00142 -0.00623 -0.00007 -0.00764 0.02763 46 4ZZ -0.04620 0.03421 -0.00229 0.01845 -0.06990 47 4XY -0.00868 0.01227 -0.00541 0.01519 0.02861 48 4XZ -0.03572 0.00742 -0.00001 0.03008 -0.00752 49 4YZ -0.00380 0.00182 -0.00231 -0.02933 0.00353 50 6 H 1S 0.12809 -0.05338 -0.01335 -0.12749 -0.16211 51 2S -0.09603 0.02619 -0.10860 0.04063 0.09915 52 7 C 1S -0.00182 0.00640 -0.01238 -0.03623 -0.00190 53 2S -0.08226 0.08027 0.01307 0.00534 -0.09627 54 2PX 0.09203 0.06558 -0.01920 0.08057 0.33014 55 2PY 0.14732 0.04254 -0.06968 0.05094 0.06595 56 2PZ 0.00089 -0.05716 -0.00174 -0.18358 -0.07623 57 3S -0.22412 -0.11428 0.40072 -0.12225 -0.98692 58 3PX -0.09898 -0.20518 -0.23144 -0.34065 -0.27285 59 3PY -0.20450 -0.20612 0.15660 -0.10521 -0.16708 60 3PZ 0.25373 0.02854 -0.21130 0.21966 0.74813 61 4XX -0.04561 0.02351 -0.00108 -0.01564 -0.03992 62 4YY -0.01061 0.00342 0.00584 0.03067 0.03512 63 4ZZ 0.03744 0.00015 -0.00460 -0.05795 -0.03435 64 4XY 0.03814 -0.01290 -0.00016 0.04588 0.04320 65 4XZ 0.00372 -0.02367 -0.00348 -0.01377 0.00829 66 4YZ -0.02721 0.00442 0.01741 -0.03782 -0.04098 67 8 H 1S 0.12427 -0.02805 -0.01474 -0.33761 -0.17957 68 2S -0.21066 0.08947 0.04637 0.05255 -0.22146 69 9 C 1S 0.00372 -0.00175 0.00776 0.00967 0.00364 70 2S -0.16911 0.03722 -0.02041 -0.09815 -0.18360 71 2PX 0.31658 -0.21508 -0.03912 0.08066 0.24406 72 2PY -0.24013 -0.03457 0.04988 -0.27602 -0.23634 73 2PZ 0.06770 0.12052 0.04398 -0.26254 0.02336 74 3S 0.22610 -0.07089 -0.06339 0.35896 0.84408 75 3PX -0.34756 0.29489 0.08869 -0.02484 -0.63982 76 3PY 0.27773 0.08056 -0.11531 0.36322 0.57252 77 3PZ -0.08973 -0.17355 0.08181 0.35870 -0.36786 78 4XX 0.01982 -0.02360 0.00546 -0.01840 0.00924 79 4YY -0.00599 0.04765 -0.01009 -0.00007 -0.01471 80 4ZZ -0.03991 -0.01700 0.00314 0.02775 0.00235 81 4XY 0.02069 0.00023 -0.00984 -0.00232 -0.00234 82 4XZ 0.01699 -0.03136 -0.00036 -0.03902 -0.00754 83 4YZ -0.00553 -0.01682 -0.00019 0.01247 0.00697 84 10 H 1S 0.14610 -0.15778 0.01562 -0.11126 0.09412 85 2S -0.08345 0.04380 0.01413 -0.02269 0.12917 86 11 H 1S 0.01750 0.14802 -0.02511 -0.01415 -0.05042 87 2S -0.03838 -0.08099 0.01900 0.02940 0.08263 88 12 C 1S 0.00372 -0.00175 -0.00776 0.00967 -0.00364 89 2S -0.16911 0.03722 0.02041 -0.09815 0.18360 90 2PX 0.31658 -0.21508 0.03912 0.08066 -0.24406 91 2PY -0.24013 -0.03457 -0.04988 -0.27602 0.23634 92 2PZ -0.06770 -0.12052 0.04398 0.26254 0.02336 93 3S 0.22610 -0.07089 0.06339 0.35896 -0.84408 94 3PX -0.34756 0.29489 -0.08869 -0.02484 0.63982 95 3PY 0.27773 0.08056 0.11531 0.36322 -0.57252 96 3PZ 0.08973 0.17355 0.08181 -0.35870 -0.36786 97 4XX 0.01982 -0.02360 -0.00546 -0.01840 -0.00924 98 4YY -0.00599 0.04765 0.01009 -0.00007 0.01471 99 4ZZ -0.03991 -0.01700 -0.00314 0.02775 -0.00235 100 4XY 0.02069 0.00023 0.00984 -0.00232 0.00234 101 4XZ -0.01699 0.03136 -0.00036 0.03902 -0.00754 102 4YZ 0.00553 0.01682 -0.00019 -0.01247 0.00697 103 13 H 1S 0.14610 -0.15778 -0.01562 -0.11126 -0.09412 104 2S -0.08345 0.04380 -0.01413 -0.02269 -0.12917 105 14 H 1S 0.01750 0.14802 0.02511 -0.01415 0.05042 106 2S -0.03838 -0.08099 -0.01900 0.02940 -0.08263 107 15 C 1S -0.01475 -0.02377 0.00000 0.00489 0.00000 108 2S 0.12792 0.14536 0.00000 -0.04265 0.00000 109 2PX 0.11843 0.27320 0.00000 -0.17866 0.00000 110 2PY -0.25184 -0.23469 0.00000 -0.00940 0.00000 111 2PZ 0.00000 0.00000 -0.84186 0.00000 0.01949 112 3S -0.19863 -0.25650 0.00000 0.05987 0.00000 113 3PX -0.20346 -0.57015 0.00000 0.50295 0.00000 114 3PY 0.42814 0.21510 0.00000 -0.01942 0.00000 115 3PZ 0.00000 0.00000 1.45710 0.00000 -0.06853 116 4XX -0.00015 -0.02569 0.00000 0.00237 0.00000 117 4YY 0.00474 0.01347 0.00000 -0.00462 0.00000 118 4ZZ -0.03150 -0.02830 0.00000 0.01605 0.00000 119 4XY 0.00643 0.03326 0.00000 -0.01474 0.00000 120 4XZ 0.00000 0.00000 0.03729 0.00000 0.01229 121 4YZ 0.00000 0.00000 -0.07803 0.00000 -0.00730 122 16 C 1S -0.01558 -0.00736 0.05308 -0.00441 -0.01014 123 2S -0.06367 0.23105 -0.12341 -0.14748 -0.21244 124 2PX 0.00112 0.07388 0.09121 0.01537 0.24516 125 2PY 0.20978 0.38999 -0.16951 0.11878 0.05114 126 2PZ 0.15264 -0.00951 0.03919 -0.07923 -0.12199 127 3S -0.00905 -0.29956 -1.13767 0.44980 0.77795 128 3PX -0.11890 -0.05489 0.34820 -0.00792 -0.69112 129 3PY -0.16633 -0.49351 -0.11951 -0.18220 0.01583 130 3PZ -0.29011 -0.00625 0.91197 0.28410 -0.03874 131 4XX -0.00674 -0.00922 0.00146 -0.03424 -0.00810 132 4YY -0.00584 -0.01554 0.01097 0.02033 0.00933 133 4ZZ -0.01921 0.03911 -0.00176 -0.01232 -0.02744 134 4XY 0.01462 -0.00762 -0.02099 0.00392 -0.00570 135 4XZ 0.01257 0.03255 0.01288 -0.03677 0.00158 136 4YZ -0.01435 -0.04174 -0.01513 -0.02007 0.00518 137 17 C 1S -0.01558 -0.00736 -0.05308 -0.00441 0.01014 138 2S -0.06367 0.23105 0.12341 -0.14748 0.21244 139 2PX 0.00112 0.07388 -0.09121 0.01537 -0.24516 140 2PY 0.20978 0.38999 0.16951 0.11878 -0.05114 141 2PZ -0.15264 0.00951 0.03919 0.07923 -0.12199 142 3S -0.00905 -0.29956 1.13767 0.44980 -0.77795 143 3PX -0.11890 -0.05489 -0.34820 -0.00792 0.69112 144 3PY -0.16633 -0.49351 0.11951 -0.18220 -0.01583 145 3PZ 0.29011 0.00625 0.91197 -0.28410 -0.03874 146 4XX -0.00674 -0.00922 -0.00146 -0.03424 0.00810 147 4YY -0.00584 -0.01554 -0.01097 0.02033 -0.00933 148 4ZZ -0.01921 0.03911 0.00176 -0.01232 0.02744 149 4XY 0.01462 -0.00762 0.02099 0.00392 0.00570 150 4XZ -0.01257 -0.03255 0.01288 0.03677 0.00158 151 4YZ 0.01435 0.04174 -0.01513 0.02007 0.00518 152 18 H 1S -0.01047 0.13745 0.00000 -0.04854 0.00000 153 2S -0.06602 0.09243 0.00000 -0.11431 0.00000 154 19 H 1S 0.02023 0.11927 0.06596 -0.15084 -0.02221 155 2S 0.14238 -0.07723 -0.44095 -0.11694 0.13750 156 20 H 1S 0.02023 0.11927 -0.06596 -0.15084 0.02221 157 2S 0.14238 -0.07723 0.44095 -0.11694 -0.13750 158 21 H 1S -0.04512 -0.16935 0.00000 0.05855 0.00000 159 2S -0.04747 -0.08211 0.00000 0.22651 0.00000 160 22 O 1S 0.00684 0.00079 0.01248 0.00456 -0.00378 161 2S -0.07985 -0.16981 -0.09225 0.00834 0.00547 162 2PX -0.04353 0.03354 -0.05235 -0.04931 -0.06441 163 2PY -0.01609 0.07249 -0.00406 -0.00796 0.01591 164 2PZ -0.15966 -0.18276 -0.28460 0.08663 -0.04993 165 3S 0.26428 0.62531 0.39552 -0.15558 0.27081 166 3PX 0.04943 0.15987 -0.11003 -0.07116 0.05622 167 3PY 0.03674 -0.03176 0.30868 0.04032 -0.14011 168 3PZ 0.07331 0.20193 0.03555 -0.04248 0.05912 169 4XX -0.01599 -0.05298 -0.02126 0.01113 -0.00326 170 4YY -0.01484 -0.04574 0.02724 -0.00298 0.02929 171 4ZZ 0.01480 -0.00483 0.00370 -0.00237 -0.00242 172 4XY -0.02728 -0.04389 -0.04616 0.00008 -0.02625 173 4XZ 0.00166 0.00885 -0.01953 0.00624 -0.00079 174 4YZ 0.00094 -0.00521 0.06195 0.00507 -0.01648 175 23 O 1S 0.00684 0.00079 -0.01248 0.00456 0.00378 176 2S -0.07985 -0.16981 0.09225 0.00834 -0.00547 177 2PX -0.04353 0.03354 0.05235 -0.04931 0.06441 178 2PY -0.01609 0.07249 0.00406 -0.00796 -0.01591 179 2PZ 0.15966 0.18276 -0.28460 -0.08663 -0.04993 180 3S 0.26428 0.62531 -0.39552 -0.15558 -0.27081 181 3PX 0.04943 0.15987 0.11003 -0.07116 -0.05622 182 3PY 0.03674 -0.03176 -0.30868 0.04032 0.14011 183 3PZ -0.07331 -0.20193 0.03555 0.04248 0.05912 184 4XX -0.01599 -0.05298 0.02126 0.01113 0.00326 185 4YY -0.01484 -0.04574 -0.02724 -0.00298 -0.02929 186 4ZZ 0.01480 -0.00483 -0.00370 -0.00237 0.00242 187 4XY -0.02728 -0.04389 0.04616 0.00008 0.02625 188 4XZ -0.00166 -0.00885 -0.01953 -0.00624 -0.00079 189 4YZ -0.00094 0.00521 0.06195 -0.00507 -0.01648 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60596 0.62646 0.64668 1 1 C 1S -0.00889 -0.00931 -0.02909 -0.02170 0.02629 2 2S -0.08545 0.05747 0.18623 -0.03482 -0.02397 3 2PX 0.07132 -0.07116 -0.13888 0.12570 0.36225 4 2PY -0.02811 0.31450 0.00976 0.32418 -0.16986 5 2PZ -0.08459 0.13226 0.06474 -0.14510 -0.05261 6 3S 0.15635 0.30070 -0.35855 0.46941 0.01189 7 3PX -0.24137 -0.53973 -0.00890 -0.40634 -0.12398 8 3PY 0.07463 -0.28576 -0.07162 -0.30993 0.15383 9 3PZ 0.26307 0.03667 -0.04288 0.97359 0.04408 10 4XX -0.01253 -0.00558 -0.03950 -0.02513 0.01697 11 4YY 0.00088 -0.00089 -0.00583 -0.01251 -0.01638 12 4ZZ -0.00427 0.01010 0.03164 0.02121 0.03421 13 4XY 0.01224 0.00581 0.05175 -0.02294 -0.04420 14 4XZ -0.00252 0.01000 0.01165 0.02275 -0.01009 15 4YZ 0.02282 0.02064 -0.02104 0.01567 -0.01089 16 2 H 1S -0.04956 -0.01777 0.06013 0.04093 0.15377 17 2S 0.08911 0.05269 -0.08307 0.42050 -0.05204 18 3 C 1S -0.00580 0.03423 0.03173 0.01267 -0.05546 19 2S -0.12960 -0.03416 0.25531 0.05688 0.18079 20 2PX -0.11103 0.03180 -0.37530 -0.06258 0.11232 21 2PY -0.27884 0.22367 -0.28205 0.07772 -0.04379 22 2PZ -0.05205 0.00481 0.17027 0.15613 0.20107 23 3S -0.08391 -0.46122 -0.36788 -0.53628 -0.25863 24 3PX -0.01261 -0.70406 0.43466 -0.23765 0.19062 25 3PY 0.24734 -0.02202 0.26722 0.01725 -0.05757 26 3PZ 0.07623 0.24468 -0.10797 -0.23220 -0.45520 27 4XX -0.01921 0.03025 0.06212 0.00617 -0.02546 28 4YY 0.00727 -0.01970 -0.00896 -0.02719 0.03744 29 4ZZ -0.02017 0.00670 0.04866 0.03031 -0.04946 30 4XY 0.02575 0.00225 -0.07267 0.02849 0.02729 31 4XZ 0.00022 -0.00216 -0.00732 0.02142 0.01833 32 4YZ -0.00812 -0.00554 -0.03206 -0.00823 -0.00423 33 4 H 1S -0.05409 0.07891 0.31625 0.09193 -0.17408 34 2S -0.01663 -0.21884 0.00294 -0.11508 0.10988 35 5 C 1S -0.00580 -0.03423 0.03173 0.01267 0.05546 36 2S -0.12960 0.03416 0.25531 0.05688 -0.18079 37 2PX -0.11103 -0.03180 -0.37530 -0.06258 -0.11232 38 2PY -0.27884 -0.22367 -0.28205 0.07772 0.04379 39 2PZ 0.05205 0.00481 -0.17027 -0.15613 0.20107 40 3S -0.08391 0.46122 -0.36788 -0.53628 0.25863 41 3PX -0.01261 0.70406 0.43466 -0.23765 -0.19062 42 3PY 0.24734 0.02202 0.26722 0.01725 0.05757 43 3PZ -0.07623 0.24468 0.10797 0.23220 -0.45520 44 4XX -0.01921 -0.03025 0.06212 0.00617 0.02546 45 4YY 0.00727 0.01970 -0.00896 -0.02719 -0.03744 46 4ZZ -0.02017 -0.00670 0.04866 0.03031 0.04946 47 4XY 0.02575 -0.00225 -0.07267 0.02849 -0.02729 48 4XZ -0.00022 -0.00216 0.00732 -0.02142 0.01833 49 4YZ 0.00812 -0.00554 0.03206 0.00823 -0.00423 50 6 H 1S -0.05409 -0.07891 0.31625 0.09193 0.17408 51 2S -0.01663 0.21884 0.00294 -0.11508 -0.10988 52 7 C 1S -0.00889 0.00931 -0.02909 -0.02170 -0.02629 53 2S -0.08545 -0.05747 0.18623 -0.03482 0.02397 54 2PX 0.07132 0.07116 -0.13888 0.12570 -0.36225 55 2PY -0.02811 -0.31450 0.00976 0.32418 0.16986 56 2PZ 0.08459 0.13226 -0.06474 0.14510 -0.05261 57 3S 0.15635 -0.30070 -0.35855 0.46941 -0.01189 58 3PX -0.24137 0.53973 -0.00890 -0.40634 0.12398 59 3PY 0.07463 0.28576 -0.07162 -0.30993 -0.15383 60 3PZ -0.26307 0.03667 0.04288 -0.97359 0.04408 61 4XX -0.01253 0.00558 -0.03950 -0.02513 -0.01697 62 4YY 0.00088 0.00089 -0.00583 -0.01251 0.01638 63 4ZZ -0.00427 -0.01010 0.03164 0.02121 -0.03421 64 4XY 0.01224 -0.00581 0.05175 -0.02294 0.04420 65 4XZ 0.00252 0.01000 -0.01165 -0.02275 -0.01009 66 4YZ -0.02282 0.02064 0.02104 -0.01567 -0.01089 67 8 H 1S -0.04956 0.01777 0.06013 0.04093 -0.15377 68 2S 0.08911 -0.05269 -0.08307 0.42050 0.05204 69 9 C 1S 0.00589 0.00318 0.01173 0.00304 -0.02000 70 2S -0.00915 -0.03730 -0.07003 0.06131 0.05902 71 2PX -0.03311 -0.05752 0.14591 -0.15842 0.13697 72 2PY -0.01165 0.09685 -0.13854 0.11849 -0.17768 73 2PZ -0.27876 0.02737 -0.09690 -0.27451 -0.27647 74 3S 0.24807 0.11883 0.03675 0.09643 -0.38032 75 3PX 0.09943 0.11620 -0.24100 0.47755 -0.39466 76 3PY 0.02108 -0.28200 0.27185 -0.31603 0.48855 77 3PZ 0.49912 -0.34376 0.07043 0.64317 0.55979 78 4XX -0.01854 0.00039 0.01550 -0.01609 0.01498 79 4YY -0.01865 -0.01555 -0.00731 -0.02497 -0.00748 80 4ZZ 0.05387 0.00795 -0.01426 0.06543 -0.03102 81 4XY -0.01940 -0.01847 0.00464 -0.02932 0.03332 82 4XZ 0.00125 -0.00669 0.01440 0.03398 0.00649 83 4YZ -0.01114 0.00927 -0.01495 -0.03493 -0.00994 84 10 H 1S -0.05018 -0.00913 0.15018 -0.03700 0.02389 85 2S -0.05609 0.08835 0.01942 -0.23086 -0.03212 86 11 H 1S -0.04358 -0.01062 0.09629 -0.10369 -0.02478 87 2S 0.00619 0.09281 0.08772 -0.14016 0.04388 88 12 C 1S 0.00589 -0.00318 0.01173 0.00304 0.02000 89 2S -0.00915 0.03730 -0.07003 0.06131 -0.05902 90 2PX -0.03311 0.05752 0.14591 -0.15842 -0.13697 91 2PY -0.01165 -0.09685 -0.13854 0.11849 0.17768 92 2PZ 0.27876 0.02737 0.09690 0.27451 -0.27647 93 3S 0.24807 -0.11883 0.03675 0.09643 0.38032 94 3PX 0.09943 -0.11620 -0.24100 0.47755 0.39466 95 3PY 0.02108 0.28200 0.27185 -0.31603 -0.48855 96 3PZ -0.49912 -0.34376 -0.07043 -0.64317 0.55979 97 4XX -0.01854 -0.00039 0.01550 -0.01609 -0.01498 98 4YY -0.01865 0.01555 -0.00731 -0.02497 0.00748 99 4ZZ 0.05387 -0.00795 -0.01426 0.06543 0.03102 100 4XY -0.01940 0.01847 0.00464 -0.02932 -0.03332 101 4XZ -0.00125 -0.00669 -0.01440 -0.03398 0.00649 102 4YZ 0.01114 0.00927 0.01495 0.03493 -0.00994 103 13 H 1S -0.05018 0.00913 0.15018 -0.03700 -0.02389 104 2S -0.05609 -0.08835 0.01942 -0.23086 0.03212 105 14 H 1S -0.04358 0.01062 0.09629 -0.10369 0.02478 106 2S 0.00619 -0.09281 0.08772 -0.14016 -0.04388 107 15 C 1S -0.01339 0.00000 0.00393 0.00911 0.00000 108 2S 0.13394 0.00000 -0.01473 -0.00597 0.00000 109 2PX 0.28002 0.00000 -0.03439 -0.08443 0.00000 110 2PY -0.31984 0.00000 0.04692 0.11444 0.00000 111 2PZ 0.00000 0.28188 0.00000 0.00000 0.00416 112 3S -0.20432 0.00000 -0.07412 -0.04498 0.00000 113 3PX -0.95330 0.00000 0.09742 0.31115 0.00000 114 3PY 1.23056 0.00000 -0.08572 -0.44234 0.00000 115 3PZ 0.00000 -0.46373 0.00000 0.00000 -0.04118 116 4XX -0.03339 0.00000 0.00041 0.05076 0.00000 117 4YY 0.02722 0.00000 0.00286 -0.01226 0.00000 118 4ZZ -0.03111 0.00000 -0.00299 -0.02448 0.00000 119 4XY -0.03157 0.00000 0.00662 0.01387 0.00000 120 4XZ 0.00000 0.02016 0.00000 0.00000 -0.00019 121 4YZ 0.00000 0.00162 0.00000 0.00000 -0.00911 122 16 C 1S -0.01709 -0.01935 0.01706 0.00679 -0.02230 123 2S -0.28986 -0.05944 0.03839 0.11545 -0.01577 124 2PX 0.13871 0.13216 0.03314 -0.06765 0.14269 125 2PY -0.15244 -0.40980 -0.01957 -0.05578 -0.07507 126 2PZ 0.17131 -0.32160 -0.18692 0.12285 -0.33187 127 3S 0.15947 0.37729 0.12923 -0.36425 -0.14439 128 3PX -0.25004 -0.11210 0.04087 -0.04631 -0.13351 129 3PY 0.44171 1.05131 0.00360 -0.00406 0.25010 130 3PZ -0.46864 0.06443 0.39699 -0.31332 0.76164 131 4XX 0.02176 0.02939 0.00097 0.03992 0.00358 132 4YY -0.01774 0.03014 0.01017 -0.01020 0.04523 133 4ZZ -0.04853 -0.05339 0.02620 -0.00997 -0.06453 134 4XY 0.02814 -0.00445 -0.00235 -0.01020 0.00388 135 4XZ -0.02360 -0.01274 0.00915 0.05939 -0.00983 136 4YZ 0.03356 -0.00079 0.00223 -0.00513 -0.00138 137 17 C 1S -0.01709 0.01935 0.01706 0.00679 0.02230 138 2S -0.28986 0.05944 0.03839 0.11545 0.01577 139 2PX 0.13871 -0.13216 0.03314 -0.06765 -0.14269 140 2PY -0.15244 0.40980 -0.01957 -0.05578 0.07507 141 2PZ -0.17131 -0.32160 0.18692 -0.12285 -0.33187 142 3S 0.15947 -0.37729 0.12923 -0.36425 0.14439 143 3PX -0.25004 0.11210 0.04087 -0.04631 0.13351 144 3PY 0.44171 -1.05131 0.00360 -0.00406 -0.25010 145 3PZ 0.46864 0.06443 -0.39699 0.31332 0.76164 146 4XX 0.02176 -0.02939 0.00097 0.03992 -0.00358 147 4YY -0.01774 -0.03014 0.01017 -0.01020 -0.04523 148 4ZZ -0.04853 0.05339 0.02620 -0.00997 0.06453 149 4XY 0.02814 0.00445 -0.00235 -0.01020 -0.00388 150 4XZ 0.02360 -0.01274 -0.00915 -0.05939 -0.00983 151 4YZ -0.03356 -0.00079 -0.00223 0.00513 -0.00138 152 18 H 1S -0.20364 0.00000 0.03739 0.10432 0.00000 153 2S -0.10926 0.00000 -0.00861 0.05216 0.00000 154 19 H 1S -0.07970 -0.11279 0.04664 0.29998 -0.19577 155 2S 0.34561 0.08444 -0.19247 0.04775 -0.13941 156 20 H 1S -0.07970 0.11279 0.04664 0.29998 0.19577 157 2S 0.34561 -0.08444 -0.19247 0.04775 0.13941 158 21 H 1S -0.23729 0.00000 0.02153 0.21994 0.00000 159 2S -0.56488 0.00000 0.08094 0.10708 0.00000 160 22 O 1S 0.00071 -0.00089 -0.00392 -0.00280 -0.00559 161 2S -0.14477 0.07523 0.02414 0.12868 0.01188 162 2PX 0.11933 -0.08363 0.00204 -0.03880 0.05792 163 2PY -0.02941 0.06674 -0.01764 -0.02359 0.08604 164 2PZ -0.05427 -0.03365 0.03973 -0.12462 -0.05800 165 3S 0.41882 0.12164 -0.05884 -0.22990 0.23277 166 3PX -0.04594 0.16704 -0.01203 0.04076 0.02851 167 3PY 0.02811 -0.06897 0.02948 0.00906 -0.13489 168 3PZ 0.09419 0.04908 0.06803 -0.04133 0.00767 169 4XX -0.05728 0.04089 0.00432 0.04202 -0.00242 170 4YY -0.04439 0.04130 -0.00667 0.04047 0.03513 171 4ZZ -0.01085 0.01301 0.00891 0.03628 -0.01874 172 4XY 0.02219 -0.05865 0.01145 -0.00163 -0.02439 173 4XZ -0.01666 0.02153 -0.00410 0.00720 0.00299 174 4YZ 0.02355 -0.03591 0.00070 -0.02320 -0.00375 175 23 O 1S 0.00071 0.00089 -0.00392 -0.00280 0.00559 176 2S -0.14477 -0.07523 0.02414 0.12868 -0.01188 177 2PX 0.11933 0.08363 0.00204 -0.03880 -0.05792 178 2PY -0.02941 -0.06674 -0.01764 -0.02359 -0.08604 179 2PZ 0.05427 -0.03365 -0.03973 0.12462 -0.05800 180 3S 0.41882 -0.12164 -0.05884 -0.22990 -0.23277 181 3PX -0.04594 -0.16704 -0.01203 0.04076 -0.02851 182 3PY 0.02811 0.06897 0.02948 0.00906 0.13489 183 3PZ -0.09419 0.04908 -0.06803 0.04133 0.00767 184 4XX -0.05728 -0.04089 0.00432 0.04202 0.00242 185 4YY -0.04439 -0.04130 -0.00667 0.04047 -0.03513 186 4ZZ -0.01085 -0.01301 0.00891 0.03628 0.01874 187 4XY 0.02219 0.05865 0.01145 -0.00163 0.02439 188 4XZ 0.01666 0.02153 0.00410 -0.00720 0.00299 189 4YZ -0.02355 -0.03591 -0.00070 0.02320 -0.00375 81 82 83 84 85 V V V V V Eigenvalues -- 0.65171 0.68028 0.69175 0.72548 0.73815 1 1 C 1S 0.01397 0.00843 0.01429 -0.00264 0.00059 2 2S -0.21850 -0.01751 -0.19787 0.20496 0.02600 3 2PX 0.06294 -0.03473 -0.04328 0.05534 -0.20356 4 2PY 0.26830 -0.02131 -0.00009 -0.60137 -0.31952 5 2PZ -0.18284 0.00747 -0.29990 -0.00465 -0.13163 6 3S 0.74019 0.24380 0.42979 -0.65669 0.46642 7 3PX 0.24664 0.38562 -0.09319 -0.44618 -0.10120 8 3PY -0.39136 0.13879 -0.38506 1.28397 0.57621 9 3PZ 0.61119 0.01721 0.67380 0.02739 0.44624 10 4XX -0.01442 0.00481 -0.01710 -0.00588 0.01531 11 4YY -0.00162 -0.01036 -0.01113 -0.01101 0.01416 12 4ZZ 0.01558 0.00524 0.03444 0.03788 -0.00751 13 4XY -0.03870 -0.02207 0.00297 0.00526 -0.01397 14 4XZ 0.01261 -0.02804 0.00586 -0.01374 0.01523 15 4YZ 0.00391 0.02113 0.01553 -0.00186 -0.02190 16 2 H 1S 0.00796 0.11809 0.09500 0.08247 -0.11909 17 2S 0.08410 -0.02832 0.18082 -0.03277 0.15556 18 3 C 1S -0.02705 0.01105 0.00308 -0.00262 -0.01280 19 2S 0.03191 0.07471 -0.11107 -0.06393 0.01146 20 2PX 0.17570 0.32688 0.09957 0.03110 0.05318 21 2PY 0.20959 0.42527 0.03924 0.10117 0.28307 22 2PZ 0.11668 -0.02752 -0.03272 -0.01842 0.22131 23 3S -0.27771 -0.34003 -0.06812 -0.21061 -0.31251 24 3PX -0.24943 -0.65718 -0.30888 -0.15569 -0.61338 25 3PY -0.34098 -0.67919 0.04620 -0.30907 -0.49912 26 3PZ -0.37536 -0.37671 -0.06231 0.11395 -0.00556 27 4XX -0.01605 0.01298 -0.00241 -0.00507 -0.00716 28 4YY 0.00579 -0.00644 0.00540 0.00330 0.00988 29 4ZZ -0.02391 -0.00064 -0.01210 -0.01485 -0.02902 30 4XY 0.04811 0.00092 0.02597 0.00398 0.00669 31 4XZ -0.00862 0.00424 0.05505 0.02040 -0.01717 32 4YZ -0.00470 -0.00628 0.00836 0.00299 0.00715 33 4 H 1S -0.12496 0.04825 0.07855 -0.01082 -0.11889 34 2S 0.07854 -0.20187 -0.22958 -0.01106 -0.02320 35 5 C 1S 0.02705 -0.01105 0.00308 -0.00262 0.01280 36 2S -0.03191 -0.07471 -0.11107 -0.06393 -0.01146 37 2PX -0.17570 -0.32688 0.09957 0.03110 -0.05318 38 2PY -0.20959 -0.42527 0.03924 0.10117 -0.28307 39 2PZ 0.11668 -0.02752 0.03272 0.01842 0.22131 40 3S 0.27771 0.34003 -0.06812 -0.21061 0.31251 41 3PX 0.24943 0.65718 -0.30888 -0.15569 0.61338 42 3PY 0.34098 0.67919 0.04620 -0.30907 0.49912 43 3PZ -0.37536 -0.37671 0.06231 -0.11395 -0.00556 44 4XX 0.01605 -0.01298 -0.00241 -0.00507 0.00716 45 4YY -0.00579 0.00644 0.00540 0.00330 -0.00988 46 4ZZ 0.02391 0.00064 -0.01210 -0.01485 0.02902 47 4XY -0.04811 -0.00092 0.02597 0.00398 -0.00669 48 4XZ -0.00862 0.00424 -0.05505 -0.02040 -0.01717 49 4YZ -0.00470 -0.00628 -0.00836 -0.00299 0.00715 50 6 H 1S 0.12496 -0.04825 0.07855 -0.01082 0.11889 51 2S -0.07854 0.20187 -0.22958 -0.01106 0.02320 52 7 C 1S -0.01397 -0.00843 0.01429 -0.00264 -0.00059 53 2S 0.21850 0.01751 -0.19787 0.20496 -0.02600 54 2PX -0.06294 0.03473 -0.04328 0.05534 0.20356 55 2PY -0.26830 0.02131 -0.00009 -0.60137 0.31952 56 2PZ -0.18284 0.00747 0.29990 0.00465 -0.13163 57 3S -0.74019 -0.24380 0.42979 -0.65669 -0.46642 58 3PX -0.24664 -0.38562 -0.09319 -0.44618 0.10120 59 3PY 0.39136 -0.13879 -0.38506 1.28397 -0.57621 60 3PZ 0.61119 0.01721 -0.67380 -0.02739 0.44624 61 4XX 0.01442 -0.00481 -0.01710 -0.00588 -0.01531 62 4YY 0.00162 0.01036 -0.01113 -0.01101 -0.01416 63 4ZZ -0.01558 -0.00524 0.03444 0.03788 0.00751 64 4XY 0.03870 0.02207 0.00297 0.00526 0.01397 65 4XZ 0.01261 -0.02804 -0.00586 0.01374 0.01523 66 4YZ 0.00391 0.02113 -0.01553 0.00186 -0.02190 67 8 H 1S -0.00796 -0.11809 0.09500 0.08247 0.11909 68 2S -0.08410 0.02832 0.18082 -0.03277 -0.15556 69 9 C 1S 0.03344 -0.01268 0.00232 0.02057 0.00225 70 2S -0.36321 0.14242 -0.06151 -0.07659 -0.02995 71 2PX 0.18928 -0.00880 -0.21919 0.14518 0.11634 72 2PY -0.18184 0.05324 -0.11957 -0.02754 -0.17417 73 2PZ 0.43155 -0.38020 0.03951 -0.27248 0.05973 74 3S 1.35465 -0.49355 -0.19877 0.88290 0.04541 75 3PX -0.70739 0.22580 0.55605 -0.47790 -0.48935 76 3PY 0.73041 -0.17904 0.18226 0.18452 0.57218 77 3PZ -1.10599 1.17786 -0.02596 0.60370 -0.56084 78 4XX -0.01897 0.01539 -0.02914 -0.00281 0.01239 79 4YY -0.00854 0.02160 0.02303 0.02160 -0.01865 80 4ZZ 0.03530 -0.03474 -0.01661 0.01566 0.00760 81 4XY -0.00446 -0.02043 0.01863 -0.04490 0.02132 82 4XZ -0.00854 -0.00059 -0.01216 -0.02206 0.00454 83 4YZ 0.00597 -0.00587 -0.08186 0.00065 0.00117 84 10 H 1S 0.08927 -0.09928 -0.11469 0.01211 0.17249 85 2S 0.27922 -0.27597 -0.11282 0.12623 0.24089 86 11 H 1S 0.16703 -0.09445 0.26507 0.14316 -0.00007 87 2S 0.29324 -0.23791 -0.07185 -0.08447 0.29279 88 12 C 1S -0.03344 0.01268 0.00232 0.02057 -0.00225 89 2S 0.36321 -0.14242 -0.06151 -0.07659 0.02995 90 2PX -0.18928 0.00880 -0.21919 0.14518 -0.11634 91 2PY 0.18184 -0.05324 -0.11957 -0.02754 0.17417 92 2PZ 0.43155 -0.38020 -0.03951 0.27248 0.05973 93 3S -1.35465 0.49355 -0.19877 0.88290 -0.04541 94 3PX 0.70739 -0.22580 0.55605 -0.47790 0.48935 95 3PY -0.73041 0.17904 0.18226 0.18452 -0.57218 96 3PZ -1.10599 1.17786 0.02596 -0.60370 -0.56084 97 4XX 0.01897 -0.01539 -0.02914 -0.00281 -0.01239 98 4YY 0.00854 -0.02160 0.02303 0.02160 0.01865 99 4ZZ -0.03530 0.03474 -0.01661 0.01566 -0.00760 100 4XY 0.00446 0.02043 0.01863 -0.04490 -0.02132 101 4XZ -0.00854 -0.00059 0.01216 0.02206 0.00454 102 4YZ 0.00597 -0.00587 0.08186 -0.00065 0.00117 103 13 H 1S -0.08927 0.09928 -0.11469 0.01211 -0.17249 104 2S -0.27922 0.27597 -0.11282 0.12623 -0.24089 105 14 H 1S -0.16703 0.09445 0.26507 0.14316 0.00007 106 2S -0.29324 0.23791 -0.07185 -0.08447 -0.29279 107 15 C 1S 0.00000 0.00000 0.00620 0.02055 0.00000 108 2S 0.00000 0.00000 -0.09199 0.00956 0.00000 109 2PX 0.00000 0.00000 -0.15476 -0.04703 0.00000 110 2PY 0.00000 0.00000 -0.01945 -0.03796 0.00000 111 2PZ 0.01452 0.05917 0.00000 0.00000 0.04082 112 3S 0.00000 0.00000 0.06183 -0.10433 0.00000 113 3PX 0.00000 0.00000 0.41155 0.24309 0.00000 114 3PY 0.00000 0.00000 0.30919 -0.03049 0.00000 115 3PZ -0.01155 -0.09521 0.00000 0.00000 -0.17819 116 4XX 0.00000 0.00000 0.01101 0.04667 0.00000 117 4YY 0.00000 0.00000 0.00408 -0.01175 0.00000 118 4ZZ 0.00000 0.00000 -0.02023 -0.00826 0.00000 119 4XY 0.00000 0.00000 -0.05217 -0.01095 0.00000 120 4XZ -0.00624 0.00343 0.00000 0.00000 0.00595 121 4YZ 0.00648 0.01351 0.00000 0.00000 -0.00507 122 16 C 1S 0.00302 0.01237 0.01252 0.01722 -0.00356 123 2S 0.14489 -0.01088 -0.24299 0.17821 -0.30951 124 2PX -0.00414 0.02754 0.30357 0.10748 -0.10833 125 2PY 0.25110 0.24594 -0.00241 0.08650 -0.33627 126 2PZ -0.09192 0.03577 -0.19386 0.05970 0.35317 127 3S -0.82832 -0.15702 0.58347 -0.73307 1.81394 128 3PX 0.46849 0.05561 -0.52447 0.00377 -0.36089 129 3PY -0.69240 -0.66927 0.20381 -0.10512 0.96932 130 3PZ 0.46508 -0.11355 0.42050 -0.34460 -1.05990 131 4XX 0.00199 0.00773 -0.03119 0.02417 -0.01514 132 4YY 0.01584 -0.02124 0.02834 -0.00625 -0.02784 133 4ZZ -0.01911 0.00450 -0.00312 0.01199 0.05514 134 4XY 0.01720 0.01093 -0.01009 0.00442 -0.00248 135 4XZ -0.00196 0.00793 0.01285 0.01988 -0.00171 136 4YZ -0.00552 -0.00004 0.01234 -0.04184 0.01504 137 17 C 1S -0.00302 -0.01237 0.01252 0.01722 0.00356 138 2S -0.14489 0.01088 -0.24299 0.17821 0.30951 139 2PX 0.00414 -0.02754 0.30357 0.10748 0.10833 140 2PY -0.25110 -0.24594 -0.00241 0.08650 0.33627 141 2PZ -0.09192 0.03577 0.19386 -0.05970 0.35317 142 3S 0.82832 0.15702 0.58347 -0.73307 -1.81394 143 3PX -0.46849 -0.05561 -0.52447 0.00377 0.36089 144 3PY 0.69240 0.66927 0.20381 -0.10512 -0.96932 145 3PZ 0.46508 -0.11355 -0.42050 0.34460 -1.05990 146 4XX -0.00199 -0.00773 -0.03119 0.02417 0.01514 147 4YY -0.01584 0.02124 0.02834 -0.00625 0.02784 148 4ZZ 0.01911 -0.00450 -0.00312 0.01199 -0.05514 149 4XY -0.01720 -0.01093 -0.01009 0.00442 0.00248 150 4XZ -0.00196 0.00793 -0.01285 -0.01988 -0.00171 151 4YZ -0.00552 -0.00004 -0.01234 0.04184 0.01504 152 18 H 1S 0.00000 0.00000 -0.20248 0.11903 0.00000 153 2S 0.00000 0.00000 -0.17277 -0.04209 0.00000 154 19 H 1S -0.03771 0.14254 0.09278 0.15547 0.00482 155 2S -0.30788 -0.04347 -0.05795 0.10458 0.30456 156 20 H 1S 0.03771 -0.14254 0.09278 0.15547 -0.00482 157 2S 0.30788 0.04347 -0.05795 0.10458 -0.30456 158 21 H 1S 0.00000 0.00000 0.13381 0.27281 0.00000 159 2S 0.00000 0.00000 0.03673 -0.00085 0.00000 160 22 O 1S 0.00306 0.00531 0.00254 -0.01048 -0.00590 161 2S 0.08956 0.08657 0.03198 0.03924 -0.05298 162 2PX -0.01280 -0.13670 -0.09681 0.01335 0.01193 163 2PY -0.07767 -0.11957 -0.13645 0.13301 0.06776 164 2PZ 0.03025 0.05688 0.09911 -0.07875 -0.01600 165 3S -0.51415 -0.46016 -0.39365 0.21354 0.50762 166 3PX -0.06459 0.00462 -0.05057 0.05644 0.12984 167 3PY 0.13522 0.12466 0.21864 -0.22018 -0.19593 168 3PZ -0.08218 -0.06038 -0.05726 0.05993 0.10739 169 4XX 0.01864 0.02237 0.01078 -0.00363 -0.02302 170 4YY 0.01616 0.00967 -0.03321 0.01997 -0.01824 171 4ZZ 0.02508 0.03831 0.02550 0.01241 0.00102 172 4XY 0.01857 0.00568 0.04170 0.00042 -0.02492 173 4XZ -0.02211 -0.01686 -0.00350 0.02438 0.04000 174 4YZ 0.00929 0.00121 0.00981 -0.00299 -0.02224 175 23 O 1S -0.00306 -0.00531 0.00254 -0.01048 0.00590 176 2S -0.08956 -0.08657 0.03198 0.03924 0.05298 177 2PX 0.01280 0.13670 -0.09681 0.01335 -0.01193 178 2PY 0.07767 0.11957 -0.13645 0.13301 -0.06776 179 2PZ 0.03025 0.05688 -0.09911 0.07875 -0.01600 180 3S 0.51415 0.46016 -0.39365 0.21354 -0.50762 181 3PX 0.06459 -0.00462 -0.05057 0.05644 -0.12984 182 3PY -0.13522 -0.12466 0.21864 -0.22018 0.19593 183 3PZ -0.08218 -0.06038 0.05726 -0.05993 0.10739 184 4XX -0.01864 -0.02237 0.01078 -0.00363 0.02302 185 4YY -0.01616 -0.00967 -0.03321 0.01997 0.01824 186 4ZZ -0.02508 -0.03831 0.02550 0.01241 -0.00102 187 4XY -0.01857 -0.00568 0.04170 0.00042 0.02492 188 4XZ -0.02211 -0.01686 0.00350 -0.02438 0.04000 189 4YZ 0.00929 0.00121 -0.00981 0.00299 -0.02224 86 87 88 89 90 V V V V V Eigenvalues -- 0.74705 0.76306 0.80486 0.81300 0.82476 1 1 C 1S -0.01329 -0.00258 -0.01210 0.01071 0.00456 2 2S -0.02098 -0.13460 0.15464 -0.27146 0.12694 3 2PX -0.04982 -0.55744 -0.16220 0.18855 -0.06293 4 2PY -0.05441 -0.03448 -0.34003 0.02902 -0.08326 5 2PZ -0.28875 -0.10318 0.08672 -0.12306 0.03064 6 3S 0.25822 -0.13545 -0.58154 0.73568 -0.49499 7 3PX -0.15965 1.25984 -0.06887 -0.78527 0.23296 8 3PY 0.13990 -0.12678 1.21188 -0.01510 0.14569 9 3PZ 1.04294 -0.00827 -0.02342 0.13550 -0.11031 10 4XX -0.01936 -0.03470 -0.01519 0.00202 -0.00397 11 4YY -0.01101 0.03176 -0.02418 0.00883 -0.00131 12 4ZZ 0.03201 -0.02710 0.03337 -0.01841 0.01718 13 4XY 0.00288 0.00952 0.01783 0.00124 -0.00678 14 4XZ 0.00547 0.04401 -0.00464 -0.01692 0.00798 15 4YZ -0.00144 -0.00036 0.01275 0.00434 -0.00289 16 2 H 1S 0.03205 -0.13872 0.02176 -0.04546 0.05994 17 2S 0.43273 0.05429 -0.10156 -0.00549 -0.03198 18 3 C 1S 0.01219 0.02004 0.02024 -0.01430 -0.00356 19 2S -0.02217 -0.21880 -0.05081 0.07750 0.04118 20 2PX 0.05044 -0.20227 0.02542 -0.05886 -0.06332 21 2PY 0.22106 0.07131 0.06548 -0.17873 0.09735 22 2PZ 0.11353 0.16102 0.17429 -0.23602 -0.00302 23 3S -0.27267 0.95259 -0.57518 -0.97444 0.19793 24 3PX -0.39490 0.45460 -0.66248 -0.05522 0.20547 25 3PY -0.16987 -0.23206 -0.28367 0.25703 -0.19317 26 3PZ -0.25336 -0.45461 -0.64314 0.65025 -0.08933 27 4XX 0.00166 0.02142 0.02642 -0.02660 0.00917 28 4YY -0.02250 -0.02452 -0.00098 0.04546 -0.00857 29 4ZZ 0.01613 0.00381 -0.02835 -0.01701 0.00640 30 4XY -0.00211 0.00215 -0.01638 0.00747 0.01046 31 4XZ 0.05020 -0.05551 0.00008 0.02727 -0.02502 32 4YZ -0.00063 0.02102 0.00258 -0.02252 0.01103 33 4 H 1S 0.15954 0.03634 0.01135 -0.02814 -0.08477 34 2S -0.32052 0.11137 -0.43463 0.20961 0.17898 35 5 C 1S 0.01219 0.02004 -0.02024 -0.01430 -0.00356 36 2S -0.02217 -0.21880 0.05081 0.07750 0.04118 37 2PX 0.05044 -0.20227 -0.02542 -0.05886 -0.06332 38 2PY 0.22106 0.07131 -0.06548 -0.17873 0.09735 39 2PZ -0.11353 -0.16102 0.17429 0.23602 0.00302 40 3S -0.27267 0.95259 0.57518 -0.97444 0.19793 41 3PX -0.39490 0.45460 0.66248 -0.05522 0.20547 42 3PY -0.16987 -0.23206 0.28367 0.25703 -0.19317 43 3PZ 0.25336 0.45461 -0.64314 -0.65025 0.08933 44 4XX 0.00166 0.02142 -0.02642 -0.02660 0.00917 45 4YY -0.02250 -0.02452 0.00098 0.04546 -0.00857 46 4ZZ 0.01613 0.00381 0.02835 -0.01701 0.00640 47 4XY -0.00211 0.00215 0.01638 0.00747 0.01046 48 4XZ -0.05020 0.05551 0.00008 -0.02727 0.02502 49 4YZ 0.00063 -0.02102 0.00258 0.02252 -0.01103 50 6 H 1S 0.15954 0.03634 -0.01135 -0.02814 -0.08477 51 2S -0.32052 0.11137 0.43463 0.20961 0.17898 52 7 C 1S -0.01329 -0.00258 0.01210 0.01071 0.00456 53 2S -0.02098 -0.13460 -0.15464 -0.27146 0.12694 54 2PX -0.04982 -0.55744 0.16220 0.18855 -0.06293 55 2PY -0.05441 -0.03448 0.34003 0.02902 -0.08326 56 2PZ 0.28875 0.10318 0.08672 0.12306 -0.03064 57 3S 0.25822 -0.13545 0.58154 0.73568 -0.49499 58 3PX -0.15965 1.25984 0.06887 -0.78527 0.23296 59 3PY 0.13990 -0.12678 -1.21188 -0.01510 0.14569 60 3PZ -1.04294 0.00827 -0.02342 -0.13550 0.11031 61 4XX -0.01936 -0.03470 0.01519 0.00202 -0.00397 62 4YY -0.01101 0.03176 0.02418 0.00883 -0.00131 63 4ZZ 0.03201 -0.02710 -0.03337 -0.01841 0.01718 64 4XY 0.00288 0.00952 -0.01783 0.00124 -0.00678 65 4XZ -0.00547 -0.04401 -0.00464 0.01692 -0.00798 66 4YZ 0.00144 0.00036 0.01275 -0.00434 0.00289 67 8 H 1S 0.03205 -0.13872 -0.02176 -0.04546 0.05994 68 2S 0.43273 0.05429 0.10156 -0.00549 -0.03198 69 9 C 1S 0.00495 -0.02119 -0.00062 -0.00547 0.00247 70 2S -0.06875 -0.08102 -0.01304 -0.05600 -0.04225 71 2PX -0.05474 -0.02911 -0.38734 -0.06983 -0.03299 72 2PY 0.04967 0.18936 -0.01349 0.01744 -0.02769 73 2PZ -0.14866 0.13617 0.22725 -0.00298 -0.03281 74 3S 0.26810 -0.14536 0.07860 0.35972 0.14420 75 3PX 0.30507 0.14155 1.30884 0.19102 -0.01569 76 3PY -0.21917 -0.65422 -0.23024 0.00999 0.03113 77 3PZ 0.46001 -0.14963 -1.04926 0.17405 0.05974 78 4XX -0.01475 -0.00981 0.02142 0.00799 0.00603 79 4YY -0.00630 -0.02779 -0.04700 -0.02608 -0.00366 80 4ZZ 0.01692 -0.00216 0.01878 0.00964 -0.00599 81 4XY -0.01875 0.00565 0.01295 -0.00612 -0.01204 82 4XZ 0.02492 0.04253 0.01034 0.00552 0.01626 83 4YZ -0.04706 0.00054 0.00243 -0.00567 0.01021 84 10 H 1S -0.01812 -0.08882 0.17666 0.00371 0.05379 85 2S -0.26064 -0.15245 -0.54922 -0.21725 -0.07996 86 11 H 1S 0.05733 -0.24696 -0.19034 -0.11704 -0.02719 87 2S -0.20336 -0.20537 0.36143 0.02030 0.04381 88 12 C 1S 0.00495 -0.02119 0.00062 -0.00547 0.00247 89 2S -0.06875 -0.08102 0.01304 -0.05600 -0.04225 90 2PX -0.05474 -0.02911 0.38734 -0.06983 -0.03299 91 2PY 0.04967 0.18936 0.01349 0.01744 -0.02769 92 2PZ 0.14866 -0.13617 0.22725 0.00298 0.03281 93 3S 0.26810 -0.14536 -0.07860 0.35972 0.14420 94 3PX 0.30507 0.14155 -1.30884 0.19102 -0.01569 95 3PY -0.21917 -0.65422 0.23024 0.00999 0.03113 96 3PZ -0.46001 0.14963 -1.04926 -0.17405 -0.05974 97 4XX -0.01475 -0.00981 -0.02142 0.00799 0.00603 98 4YY -0.00630 -0.02779 0.04700 -0.02608 -0.00366 99 4ZZ 0.01692 -0.00216 -0.01878 0.00964 -0.00599 100 4XY -0.01875 0.00565 -0.01295 -0.00612 -0.01204 101 4XZ -0.02492 -0.04253 0.01034 -0.00552 -0.01626 102 4YZ 0.04706 -0.00054 0.00243 0.00567 -0.01021 103 13 H 1S -0.01812 -0.08882 -0.17666 0.00371 0.05379 104 2S -0.26064 -0.15245 0.54922 -0.21725 -0.07996 105 14 H 1S 0.05733 -0.24696 0.19034 -0.11704 -0.02719 106 2S -0.20336 -0.20537 -0.36143 0.02030 0.04381 107 15 C 1S 0.01019 0.01310 0.00000 0.03635 -0.04845 108 2S 0.06034 -0.09767 0.00000 0.29425 -0.17736 109 2PX 0.25454 -0.04903 0.00000 -0.54481 -0.68790 110 2PY 0.10434 -0.07447 0.00000 -0.33793 -0.11316 111 2PZ 0.00000 0.00000 0.00345 0.00000 0.00000 112 3S -0.01700 0.15496 0.00000 -0.67836 0.44905 113 3PX -0.78274 0.14646 0.00000 1.32728 1.42375 114 3PY -0.65872 0.20811 0.00000 0.61333 0.34945 115 3PZ 0.00000 0.00000 -0.07800 0.00000 0.00000 116 4XX -0.06080 0.01807 0.00000 -0.01012 -0.11134 117 4YY 0.05415 0.01388 0.00000 0.05372 0.04474 118 4ZZ 0.05374 -0.03176 0.00000 0.02645 -0.01354 119 4XY 0.11373 -0.00873 0.00000 0.06846 0.07687 120 4XZ 0.00000 0.00000 -0.01396 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.01159 0.00000 0.00000 122 16 C 1S -0.00483 0.00630 -0.00772 -0.00231 0.02184 123 2S 0.13210 -0.14624 0.06515 -0.03738 -0.01848 124 2PX -0.02763 0.20272 -0.16792 -0.02392 -0.01213 125 2PY 0.01062 0.16317 0.14947 0.09577 0.02948 126 2PZ -0.02962 0.09307 -0.45786 -0.11422 0.01686 127 3S -0.12660 -0.23544 -1.02550 0.13370 -0.06182 128 3PX 0.06482 -0.18902 0.36368 0.14847 -0.05614 129 3PY 0.12469 -0.10744 -0.61641 -0.23533 -0.04069 130 3PZ 0.12437 -0.32881 1.70493 0.30806 -0.11583 131 4XX -0.01803 -0.00374 0.02497 -0.02676 0.01485 132 4YY 0.01208 0.02361 0.01204 -0.02508 0.04623 133 4ZZ 0.02139 -0.03116 -0.07973 0.01743 -0.01789 134 4XY 0.02702 0.02698 -0.01691 0.05692 -0.05361 135 4XZ -0.05118 -0.01251 0.01771 -0.02228 0.02980 136 4YZ 0.07022 -0.03942 -0.00314 -0.00061 -0.00229 137 17 C 1S -0.00483 0.00630 0.00772 -0.00231 0.02184 138 2S 0.13210 -0.14624 -0.06515 -0.03738 -0.01848 139 2PX -0.02763 0.20272 0.16792 -0.02392 -0.01213 140 2PY 0.01062 0.16317 -0.14947 0.09577 0.02948 141 2PZ 0.02962 -0.09307 -0.45786 0.11422 -0.01686 142 3S -0.12660 -0.23544 1.02550 0.13370 -0.06182 143 3PX 0.06482 -0.18902 -0.36368 0.14847 -0.05614 144 3PY 0.12469 -0.10744 0.61641 -0.23533 -0.04069 145 3PZ -0.12437 0.32881 1.70493 -0.30806 0.11583 146 4XX -0.01803 -0.00374 -0.02497 -0.02676 0.01485 147 4YY 0.01208 0.02361 -0.01204 -0.02508 0.04623 148 4ZZ 0.02139 -0.03116 0.07973 0.01743 -0.01789 149 4XY 0.02702 0.02698 0.01691 0.05692 -0.05361 150 4XZ 0.05118 0.01251 0.01771 0.02228 -0.02980 151 4YZ -0.07022 0.03942 -0.00314 0.00061 0.00229 152 18 H 1S 0.42882 0.10658 0.00000 0.53943 0.10104 153 2S 0.18982 -0.23667 0.00000 -1.03501 -1.09216 154 19 H 1S -0.30455 -0.03219 0.15992 -0.11625 0.23307 155 2S 0.30917 0.22612 -0.76512 -0.03718 -0.12881 156 20 H 1S -0.30455 -0.03219 -0.15992 -0.11625 0.23307 157 2S 0.30917 0.22612 0.76512 -0.03718 -0.12881 158 21 H 1S -0.33076 0.14037 0.00000 -0.00769 -0.75998 159 2S 0.03551 -0.06866 0.00000 1.06757 1.32107 160 22 O 1S 0.01076 -0.00575 -0.00410 -0.00801 0.00382 161 2S 0.03426 0.02267 0.03044 0.18129 -0.17809 162 2PX 0.07641 0.00944 0.00087 -0.07561 0.20050 163 2PY 0.04262 0.07627 0.01804 0.19273 -0.17606 164 2PZ 0.16272 -0.08051 0.01317 -0.04378 0.02573 165 3S -0.25872 0.07761 -0.13718 -0.00563 0.14784 166 3PX 0.04954 0.02485 0.02619 -0.06419 -0.31852 167 3PY 0.05360 -0.11346 -0.10039 -0.26590 0.11929 168 3PZ -0.19208 0.03858 -0.12403 0.23127 -0.13604 169 4XX 0.04602 0.01050 0.01715 0.05520 -0.03670 170 4YY 0.00690 -0.00826 0.01901 0.04714 -0.07342 171 4ZZ -0.02055 0.01743 -0.02966 0.06171 -0.06078 172 4XY -0.03085 0.00706 0.00349 -0.03579 -0.00757 173 4XZ -0.03919 0.01432 -0.01024 -0.03357 -0.02392 174 4YZ 0.01377 -0.00858 0.03108 0.02248 -0.03529 175 23 O 1S 0.01076 -0.00575 0.00410 -0.00801 0.00382 176 2S 0.03426 0.02267 -0.03044 0.18129 -0.17809 177 2PX 0.07641 0.00944 -0.00087 -0.07561 0.20050 178 2PY 0.04262 0.07627 -0.01804 0.19273 -0.17606 179 2PZ -0.16272 0.08051 0.01317 0.04378 -0.02573 180 3S -0.25872 0.07761 0.13718 -0.00563 0.14784 181 3PX 0.04954 0.02485 -0.02619 -0.06419 -0.31852 182 3PY 0.05360 -0.11346 0.10039 -0.26590 0.11929 183 3PZ 0.19208 -0.03858 -0.12403 -0.23127 0.13604 184 4XX 0.04602 0.01050 -0.01715 0.05520 -0.03670 185 4YY 0.00690 -0.00826 -0.01901 0.04714 -0.07342 186 4ZZ -0.02055 0.01743 0.02966 0.06171 -0.06078 187 4XY -0.03085 0.00706 -0.00349 -0.03579 -0.00757 188 4XZ 0.03919 -0.01432 -0.01024 0.03357 0.02392 189 4YZ -0.01377 0.00858 0.03108 -0.02248 0.03529 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84784 0.84911 0.85915 0.86661 1 1 C 1S 0.01294 0.01208 0.00770 0.00054 -0.02483 2 2S -0.06627 -0.00524 0.06922 0.09031 0.23060 3 2PX -0.00503 0.02347 0.16213 -0.01890 -0.12382 4 2PY 0.13258 -0.14467 -0.25028 -0.02698 0.02273 5 2PZ -0.00028 -0.17058 0.24120 0.04597 -0.23518 6 3S 0.32101 -0.20816 -1.44487 -0.05951 -0.78239 7 3PX 0.74802 -0.38977 -0.48663 0.33034 0.36025 8 3PY -0.48962 0.32129 1.39741 -0.19666 -0.30410 9 3PZ -0.28801 0.27815 -1.22430 0.00031 0.25832 10 4XX 0.01087 -0.00425 -0.03242 0.00411 0.03977 11 4YY 0.03973 0.01101 0.01076 0.01116 0.05055 12 4ZZ -0.04020 0.00999 0.00026 -0.00270 -0.08246 13 4XY -0.03136 0.00027 0.00021 -0.00560 -0.00510 14 4XZ 0.00530 -0.00712 -0.00127 -0.00984 0.04976 15 4YZ -0.00201 -0.00954 -0.03197 0.01355 0.00920 16 2 H 1S -0.00295 -0.01698 0.15607 0.01224 -0.27996 17 2S -0.03417 0.18467 -0.62731 0.04708 0.68903 18 3 C 1S 0.01251 -0.01445 -0.01504 0.00242 -0.02009 19 2S -0.25386 0.11434 -0.04162 0.05255 0.19904 20 2PX 0.04055 -0.08861 -0.27551 0.19432 -0.45526 21 2PY 0.03018 0.02797 0.33330 -0.01780 0.18900 22 2PZ -0.35202 -0.15167 -0.43445 0.10313 -0.09687 23 3S 1.50796 -0.57485 1.45097 0.40637 0.16874 24 3PX 0.26953 0.12337 1.49223 -0.25411 1.43831 25 3PY -0.19891 -0.11311 -1.39348 0.03617 -0.57373 26 3PZ 0.79505 0.33072 1.95005 -0.34769 0.59514 27 4XX -0.02805 -0.01549 -0.01938 0.01817 -0.00622 28 4YY -0.01686 0.01187 -0.01002 -0.03519 0.01869 29 4ZZ 0.04398 0.00418 0.06332 0.01871 0.03643 30 4XY 0.02264 0.01513 0.00489 0.01950 0.03007 31 4XZ -0.00641 -0.00052 0.00572 0.00668 -0.04853 32 4YZ -0.00168 -0.00054 -0.00843 0.02049 0.01836 33 4 H 1S 0.00729 -0.08578 -0.17975 0.01294 -0.32304 34 2S 0.22414 0.33192 1.42274 -0.27108 1.28257 35 5 C 1S -0.01251 -0.01445 0.01504 0.00242 0.02009 36 2S 0.25386 0.11434 0.04162 0.05255 -0.19904 37 2PX -0.04055 -0.08861 0.27551 0.19432 0.45526 38 2PY -0.03018 0.02797 -0.33330 -0.01780 -0.18900 39 2PZ -0.35202 0.15167 -0.43445 -0.10313 -0.09687 40 3S -1.50796 -0.57485 -1.45097 0.40637 -0.16874 41 3PX -0.26953 0.12337 -1.49223 -0.25411 -1.43831 42 3PY 0.19891 -0.11311 1.39348 0.03617 0.57373 43 3PZ 0.79505 -0.33072 1.95005 0.34769 0.59514 44 4XX 0.02805 -0.01549 0.01938 0.01817 0.00622 45 4YY 0.01686 0.01187 0.01002 -0.03519 -0.01869 46 4ZZ -0.04398 0.00418 -0.06332 0.01871 -0.03643 47 4XY -0.02264 0.01513 -0.00489 0.01950 -0.03007 48 4XZ -0.00641 0.00052 0.00572 -0.00668 -0.04853 49 4YZ -0.00168 0.00054 -0.00843 -0.02049 0.01836 50 6 H 1S -0.00729 -0.08578 0.17975 0.01294 0.32304 51 2S -0.22414 0.33192 -1.42274 -0.27108 -1.28257 52 7 C 1S -0.01294 0.01208 -0.00770 0.00054 0.02483 53 2S 0.06627 -0.00524 -0.06922 0.09031 -0.23060 54 2PX 0.00503 0.02347 -0.16213 -0.01890 0.12382 55 2PY -0.13258 -0.14467 0.25028 -0.02698 -0.02273 56 2PZ -0.00028 0.17058 0.24120 -0.04597 -0.23518 57 3S -0.32101 -0.20816 1.44487 -0.05951 0.78239 58 3PX -0.74802 -0.38977 0.48663 0.33034 -0.36025 59 3PY 0.48962 0.32129 -1.39741 -0.19666 0.30410 60 3PZ -0.28801 -0.27815 -1.22430 -0.00031 0.25832 61 4XX -0.01087 -0.00425 0.03242 0.00411 -0.03977 62 4YY -0.03973 0.01101 -0.01076 0.01116 -0.05055 63 4ZZ 0.04020 0.00999 -0.00026 -0.00270 0.08246 64 4XY 0.03136 0.00027 -0.00021 -0.00560 0.00510 65 4XZ 0.00530 0.00712 -0.00127 0.00984 0.04976 66 4YZ -0.00201 0.00954 -0.03197 -0.01355 0.00920 67 8 H 1S 0.00295 -0.01698 -0.15607 0.01224 0.27996 68 2S 0.03417 0.18467 0.62731 0.04708 -0.68903 69 9 C 1S 0.00708 -0.00205 -0.00894 0.01127 -0.00078 70 2S -0.15874 -0.23669 0.11029 0.18825 -0.05345 71 2PX -0.24037 -0.31173 -0.15304 -0.28223 0.18846 72 2PY -0.38887 -0.16877 0.00326 -0.39008 0.18627 73 2PZ -0.22260 -0.09807 0.18017 0.04269 -0.14425 74 3S 0.14440 0.88480 -0.87322 -0.76341 0.07340 75 3PX 0.41638 0.45788 1.14974 0.36709 -0.85218 76 3PY 1.39295 0.18258 -0.25555 0.62033 -0.42807 77 3PZ 1.09171 0.43728 -0.93009 -0.32978 0.51469 78 4XX -0.00692 0.03961 -0.06736 0.05602 0.00072 79 4YY 0.01276 -0.06163 0.03291 -0.02700 0.00382 80 4ZZ -0.02647 -0.00721 0.02132 0.00227 -0.01359 81 4XY 0.00589 -0.02803 0.04338 0.02893 -0.00049 82 4XZ 0.00807 0.08291 -0.00611 0.03921 0.00627 83 4YZ 0.00451 0.04196 -0.00446 0.07054 -0.01466 84 10 H 1S 0.09506 0.28571 -0.15605 0.37561 0.01483 85 2S -0.65381 -0.85553 -0.07291 -0.43352 0.42666 86 11 H 1S 0.05969 -0.34784 0.12444 -0.17096 0.06948 87 2S 0.48231 0.33588 0.10801 0.85450 -0.56196 88 12 C 1S -0.00708 -0.00205 0.00894 0.01127 0.00078 89 2S 0.15874 -0.23669 -0.11029 0.18825 0.05345 90 2PX 0.24037 -0.31173 0.15304 -0.28223 -0.18846 91 2PY 0.38887 -0.16877 -0.00326 -0.39008 -0.18627 92 2PZ -0.22260 0.09807 0.18017 -0.04269 -0.14425 93 3S -0.14440 0.88480 0.87322 -0.76341 -0.07340 94 3PX -0.41638 0.45788 -1.14974 0.36709 0.85218 95 3PY -1.39295 0.18258 0.25555 0.62033 0.42807 96 3PZ 1.09171 -0.43728 -0.93009 0.32978 0.51469 97 4XX 0.00692 0.03961 0.06736 0.05602 -0.00072 98 4YY -0.01276 -0.06163 -0.03291 -0.02700 -0.00382 99 4ZZ 0.02647 -0.00721 -0.02132 0.00227 0.01359 100 4XY -0.00589 -0.02803 -0.04338 0.02893 0.00049 101 4XZ 0.00807 -0.08291 -0.00611 -0.03921 0.00627 102 4YZ 0.00451 -0.04196 -0.00446 -0.07054 -0.01466 103 13 H 1S -0.09506 0.28571 0.15605 0.37561 -0.01483 104 2S 0.65381 -0.85553 0.07291 -0.43352 -0.42666 105 14 H 1S -0.05969 -0.34784 -0.12444 -0.17096 -0.06948 106 2S -0.48231 0.33588 -0.10801 0.85450 0.56196 107 15 C 1S 0.00000 -0.02381 0.00000 0.02834 0.00000 108 2S 0.00000 0.31627 0.00000 -0.59525 0.00000 109 2PX 0.00000 0.20007 0.00000 0.11571 0.00000 110 2PY 0.00000 0.19395 0.00000 -0.21599 0.00000 111 2PZ 0.00082 0.00000 -0.00219 0.00000 0.00928 112 3S 0.00000 -0.61547 0.00000 1.22758 0.00000 113 3PX 0.00000 -0.29370 0.00000 -0.49107 0.00000 114 3PY 0.00000 -0.53203 0.00000 0.50137 0.00000 115 3PZ 0.00691 0.00000 -0.09538 0.00000 -0.00531 116 4XX 0.00000 0.01437 0.00000 -0.00163 0.00000 117 4YY 0.00000 -0.06504 0.00000 0.07534 0.00000 118 4ZZ 0.00000 0.06274 0.00000 -0.11132 0.00000 119 4XY 0.00000 -0.04608 0.00000 0.02646 0.00000 120 4XZ -0.00987 0.00000 -0.00672 0.00000 0.00534 121 4YZ -0.00329 0.00000 -0.01037 0.00000 0.00180 122 16 C 1S 0.01141 0.01833 -0.01123 -0.00755 0.00192 123 2S -0.20709 -0.10895 0.01789 -0.17816 0.03720 124 2PX -0.43115 -0.18561 0.20975 0.07196 -0.13763 125 2PY -0.03425 0.28101 0.01615 -0.14947 0.06442 126 2PZ -0.07572 -0.17948 0.09799 0.06915 -0.29333 127 3S -0.14333 0.27547 0.02958 0.21688 -0.57138 128 3PX 1.63487 0.45033 -0.72043 -0.26115 0.42892 129 3PY -0.25704 -0.43887 0.06924 0.38635 -0.27769 130 3PZ 0.86473 0.36933 -0.06512 -0.13011 0.85355 131 4XX -0.02271 -0.01045 -0.03378 -0.01439 0.03353 132 4YY -0.00629 -0.00603 0.03310 0.03823 -0.01770 133 4ZZ -0.02542 0.00687 0.00859 -0.02730 -0.03877 134 4XY 0.01041 -0.01896 0.00459 0.00252 -0.01683 135 4XZ 0.00334 0.01484 -0.00902 0.03380 0.01819 136 4YZ -0.00161 -0.00523 0.01220 -0.00291 -0.01093 137 17 C 1S -0.01141 0.01833 0.01123 -0.00755 -0.00192 138 2S 0.20709 -0.10895 -0.01789 -0.17816 -0.03720 139 2PX 0.43115 -0.18561 -0.20975 0.07196 0.13763 140 2PY 0.03425 0.28101 -0.01615 -0.14947 -0.06442 141 2PZ -0.07572 0.17948 0.09799 -0.06915 -0.29333 142 3S 0.14333 0.27547 -0.02958 0.21688 0.57138 143 3PX -1.63487 0.45033 0.72043 -0.26115 -0.42892 144 3PY 0.25704 -0.43887 -0.06924 0.38635 0.27769 145 3PZ 0.86473 -0.36933 -0.06512 0.13011 0.85355 146 4XX 0.02271 -0.01045 0.03378 -0.01439 -0.03353 147 4YY 0.00629 -0.00603 -0.03310 0.03823 0.01770 148 4ZZ 0.02542 0.00687 -0.00859 -0.02730 0.03877 149 4XY -0.01041 -0.01896 -0.00459 0.00252 0.01683 150 4XZ 0.00334 -0.01484 -0.00902 -0.03380 0.01819 151 4YZ -0.00161 0.00523 0.01220 0.00291 -0.01093 152 18 H 1S 0.00000 -0.40861 0.00000 0.47426 0.00000 153 2S 0.00000 0.91999 0.00000 -0.79179 0.00000 154 19 H 1S 0.01653 0.09793 -0.22833 0.00628 0.23061 155 2S -1.13705 -0.48539 0.52196 0.13661 -0.63608 156 20 H 1S -0.01653 0.09793 0.22833 0.00628 -0.23061 157 2S 1.13705 -0.48539 -0.52196 0.13661 0.63608 158 21 H 1S 0.00000 -0.00103 0.00000 0.18041 0.00000 159 2S 0.00000 -0.02692 0.00000 -0.75911 0.00000 160 22 O 1S 0.00563 -0.00135 -0.00254 0.00111 -0.00061 161 2S 0.05966 -0.08333 0.03937 0.04952 0.06785 162 2PX 0.10967 -0.02594 0.01476 -0.00303 -0.06108 163 2PY 0.03271 -0.06089 0.02011 0.04888 -0.04433 164 2PZ -0.00376 0.03327 -0.04182 -0.02089 -0.01547 165 3S -0.44844 0.32521 0.10666 -0.32838 -0.21282 166 3PX -0.04466 0.06644 -0.00013 0.00462 0.05700 167 3PY 0.13635 0.03405 -0.13979 0.02744 0.06194 168 3PZ -0.10143 0.06226 0.04503 -0.04751 -0.03199 169 4XX 0.01920 -0.04018 -0.01273 0.02843 0.03897 170 4YY 0.01359 0.00663 0.03787 -0.04701 0.01163 171 4ZZ 0.01387 -0.03609 0.01537 0.05665 -0.00089 172 4XY 0.00866 -0.01944 0.00041 0.02888 -0.01097 173 4XZ 0.00540 0.02712 0.01178 -0.00732 -0.01496 174 4YZ 0.01596 0.01916 -0.01329 -0.03680 0.01761 175 23 O 1S -0.00563 -0.00135 0.00254 0.00111 0.00061 176 2S -0.05966 -0.08333 -0.03937 0.04952 -0.06785 177 2PX -0.10967 -0.02594 -0.01476 -0.00303 0.06108 178 2PY -0.03271 -0.06089 -0.02011 0.04888 0.04433 179 2PZ -0.00376 -0.03327 -0.04182 0.02089 -0.01547 180 3S 0.44844 0.32521 -0.10666 -0.32838 0.21282 181 3PX 0.04466 0.06644 0.00013 0.00462 -0.05700 182 3PY -0.13635 0.03405 0.13979 0.02744 -0.06194 183 3PZ -0.10143 -0.06226 0.04503 0.04751 -0.03199 184 4XX -0.01920 -0.04018 0.01273 0.02843 -0.03897 185 4YY -0.01359 0.00663 -0.03787 -0.04701 -0.01163 186 4ZZ -0.01387 -0.03609 -0.01537 0.05665 0.00089 187 4XY -0.00866 -0.01944 -0.00041 0.02888 0.01097 188 4XZ 0.00540 -0.02712 0.01178 0.00732 -0.01496 189 4YZ 0.01596 -0.01916 -0.01329 0.03680 0.01761 96 97 98 99 100 V V V V V Eigenvalues -- 0.88234 0.88805 0.89108 0.89726 0.90402 1 1 C 1S 0.00056 -0.01292 -0.01886 0.01043 0.01559 2 2S -0.13921 -0.06864 0.36470 -0.13176 -0.01556 3 2PX -0.08238 -0.18598 0.22046 0.06077 0.01847 4 2PY 0.02550 0.20300 0.00444 -0.01519 0.00084 5 2PZ 0.21529 0.08397 -0.56247 0.10792 0.24422 6 3S -0.17995 -0.84704 -0.34194 0.35976 -0.09742 7 3PX 0.45376 1.62366 -1.11036 -0.85320 -0.22324 8 3PY -0.09562 -0.71837 0.49822 0.46868 0.15749 9 3PZ -0.76276 -0.45423 1.66282 -0.42172 -0.79105 10 4XX -0.03114 -0.01743 0.07996 -0.03196 -0.03982 11 4YY -0.01884 -0.01326 0.02542 0.01858 -0.00322 12 4ZZ 0.00708 -0.00989 -0.06497 0.00382 0.03558 13 4XY 0.02743 0.03114 -0.00585 -0.02193 -0.03281 14 4XZ 0.01743 0.05800 -0.04533 -0.03361 0.01631 15 4YZ -0.02634 -0.00760 0.02750 -0.00939 -0.00296 16 2 H 1S 0.12060 -0.00812 -0.34310 0.05356 0.27978 17 2S -0.57949 -0.18592 1.46316 -0.38665 -0.70946 18 3 C 1S -0.02135 -0.00682 -0.00467 0.00555 -0.00762 19 2S 0.01108 0.10176 0.14378 -0.02023 0.32313 20 2PX -0.26855 -0.38528 0.18900 0.05568 -0.36295 21 2PY 0.21918 0.07787 -0.06362 0.00413 0.19859 22 2PZ -0.12670 0.24810 -0.09346 -0.08460 -0.20406 23 3S 0.25253 0.06307 -1.07417 -0.75862 -0.90364 24 3PX 0.87716 2.04313 -1.23594 -0.10162 0.87945 25 3PY -0.39136 -0.32425 0.35895 -0.05377 -0.50380 26 3PZ 0.19431 -1.47892 0.48899 0.66662 0.63579 27 4XX -0.02048 0.03479 -0.04458 0.02687 0.02662 28 4YY 0.02891 0.02089 0.01252 -0.00051 0.02032 29 4ZZ -0.01100 -0.02738 0.01768 -0.03662 0.00910 30 4XY -0.00050 -0.02677 0.00992 -0.03465 0.04268 31 4XZ -0.07045 -0.02097 -0.00346 0.04751 -0.04585 32 4YZ 0.03166 0.00486 -0.00547 -0.06956 0.01814 33 4 H 1S -0.26145 -0.04362 0.03299 0.31329 -0.18718 34 2S 0.83027 0.58325 -0.28873 -0.08177 1.15456 35 5 C 1S -0.02135 0.00682 0.00467 0.00555 -0.00762 36 2S 0.01108 -0.10176 -0.14378 -0.02023 0.32313 37 2PX -0.26855 0.38528 -0.18900 0.05568 -0.36295 38 2PY 0.21918 -0.07787 0.06362 0.00413 0.19859 39 2PZ 0.12670 0.24810 -0.09346 0.08460 0.20406 40 3S 0.25253 -0.06307 1.07417 -0.75862 -0.90364 41 3PX 0.87716 -2.04313 1.23594 -0.10162 0.87945 42 3PY -0.39136 0.32425 -0.35895 -0.05377 -0.50380 43 3PZ -0.19431 -1.47892 0.48899 -0.66662 -0.63579 44 4XX -0.02048 -0.03479 0.04458 0.02687 0.02662 45 4YY 0.02891 -0.02089 -0.01252 -0.00051 0.02032 46 4ZZ -0.01100 0.02738 -0.01768 -0.03662 0.00910 47 4XY -0.00050 0.02677 -0.00992 -0.03465 0.04268 48 4XZ 0.07045 -0.02097 -0.00346 -0.04751 0.04585 49 4YZ -0.03166 0.00486 -0.00547 0.06956 -0.01814 50 6 H 1S -0.26145 0.04362 -0.03299 0.31329 -0.18718 51 2S 0.83027 -0.58325 0.28873 -0.08177 1.15456 52 7 C 1S 0.00056 0.01292 0.01886 0.01043 0.01559 53 2S -0.13921 0.06864 -0.36470 -0.13176 -0.01556 54 2PX -0.08238 0.18598 -0.22046 0.06077 0.01847 55 2PY 0.02550 -0.20300 -0.00444 -0.01519 0.00084 56 2PZ -0.21529 0.08397 -0.56247 -0.10792 -0.24422 57 3S -0.17995 0.84704 0.34194 0.35976 -0.09742 58 3PX 0.45376 -1.62366 1.11036 -0.85320 -0.22324 59 3PY -0.09562 0.71837 -0.49822 0.46868 0.15749 60 3PZ 0.76276 -0.45423 1.66282 0.42172 0.79105 61 4XX -0.03114 0.01743 -0.07996 -0.03196 -0.03982 62 4YY -0.01884 0.01326 -0.02542 0.01858 -0.00322 63 4ZZ 0.00708 0.00989 0.06497 0.00382 0.03558 64 4XY 0.02743 -0.03114 0.00585 -0.02193 -0.03281 65 4XZ -0.01743 0.05800 -0.04533 0.03361 -0.01631 66 4YZ 0.02634 -0.00760 0.02750 0.00939 0.00296 67 8 H 1S 0.12060 0.00812 0.34310 0.05356 0.27978 68 2S -0.57949 0.18592 -1.46316 -0.38665 -0.70946 69 9 C 1S 0.00607 -0.00291 -0.00259 -0.02599 -0.00468 70 2S -0.41302 0.17281 -0.01465 -0.02923 0.19138 71 2PX -0.13693 -0.23747 -0.33658 0.04383 -0.11711 72 2PY 0.10025 -0.44440 -0.05095 0.05765 -0.11026 73 2PZ -0.10039 -0.11300 0.07016 0.01966 0.00380 74 3S 0.72112 -0.21462 0.28279 0.75897 0.05635 75 3PX 0.25159 0.42183 1.16527 -0.19554 0.21886 76 3PY -0.09280 1.51553 -0.07557 0.08291 0.37044 77 3PZ 0.05431 0.90348 -0.73488 0.30468 0.07362 78 4XX -0.00705 0.05814 0.01590 -0.01898 0.02123 79 4YY 0.01075 -0.03549 -0.01360 -0.03488 -0.01978 80 4ZZ -0.07126 0.00135 0.00112 0.03682 0.03711 81 4XY 0.00610 -0.02386 -0.02677 -0.03469 -0.04782 82 4XZ 0.00879 -0.00300 0.03640 -0.05580 -0.01279 83 4YZ -0.07026 0.02942 -0.02391 -0.00855 -0.00992 84 10 H 1S 0.02997 0.17702 0.02067 -0.32000 -0.10571 85 2S -0.29215 -0.72303 -0.69430 0.23347 -0.16335 86 11 H 1S 0.29715 -0.27481 -0.11328 -0.21170 -0.13000 87 2S -0.46966 1.08738 0.31809 -0.02446 0.39465 88 12 C 1S 0.00607 0.00291 0.00259 -0.02599 -0.00468 89 2S -0.41302 -0.17281 0.01465 -0.02923 0.19138 90 2PX -0.13693 0.23747 0.33658 0.04383 -0.11711 91 2PY 0.10025 0.44440 0.05095 0.05765 -0.11026 92 2PZ 0.10039 -0.11300 0.07016 -0.01966 -0.00380 93 3S 0.72112 0.21462 -0.28279 0.75897 0.05635 94 3PX 0.25159 -0.42183 -1.16527 -0.19554 0.21886 95 3PY -0.09280 -1.51553 0.07557 0.08291 0.37044 96 3PZ -0.05431 0.90348 -0.73488 -0.30468 -0.07362 97 4XX -0.00705 -0.05814 -0.01590 -0.01898 0.02123 98 4YY 0.01075 0.03549 0.01360 -0.03488 -0.01978 99 4ZZ -0.07126 -0.00135 -0.00112 0.03682 0.03711 100 4XY 0.00610 0.02386 0.02677 -0.03469 -0.04782 101 4XZ -0.00879 -0.00300 0.03640 0.05580 0.01279 102 4YZ 0.07026 0.02942 -0.02391 0.00855 0.00992 103 13 H 1S 0.02997 -0.17702 -0.02067 -0.32000 -0.10571 104 2S -0.29215 0.72303 0.69430 0.23347 -0.16335 105 14 H 1S 0.29715 0.27481 0.11328 -0.21170 -0.13000 106 2S -0.46966 -1.08738 -0.31809 -0.02446 0.39465 107 15 C 1S 0.01463 0.00000 0.00000 -0.00426 0.01175 108 2S -0.12252 0.00000 0.00000 -0.79109 -0.10172 109 2PX 0.20275 0.00000 0.00000 0.15261 0.02855 110 2PY -0.01044 0.00000 0.00000 -0.27499 -0.06513 111 2PZ 0.00000 0.00341 0.00623 0.00000 0.00000 112 3S 0.15456 0.00000 0.00000 2.08180 0.36079 113 3PX -0.74360 0.00000 0.00000 -0.09565 0.05941 114 3PY 0.20640 0.00000 0.00000 0.22266 -0.15435 115 3PZ 0.00000 0.00907 -0.06145 0.00000 0.00000 116 4XX -0.00944 0.00000 0.00000 0.00221 0.02532 117 4YY 0.05569 0.00000 0.00000 -0.02245 -0.01686 118 4ZZ -0.05530 0.00000 0.00000 -0.03571 0.01916 119 4XY -0.00013 0.00000 0.00000 -0.01687 0.01490 120 4XZ 0.00000 0.00488 0.00419 0.00000 0.00000 121 4YZ 0.00000 -0.01256 -0.00059 0.00000 0.00000 122 16 C 1S -0.00491 0.00326 -0.00750 0.00911 -0.00624 123 2S -0.39759 0.14926 -0.03104 -0.21435 0.36042 124 2PX -0.23027 0.23748 0.21025 -0.18815 0.25256 125 2PY -0.15091 0.05276 -0.00035 0.14327 -0.00931 126 2PZ -0.14592 0.11962 0.09799 -0.13288 0.16695 127 3S 0.96421 -0.20252 0.52347 0.49947 -0.83131 128 3PX 0.42955 -0.83601 -0.78714 0.44457 -0.58980 129 3PY 0.19150 0.11931 0.26747 -0.34797 0.10257 130 3PZ 0.39823 -0.54066 -0.67935 0.25405 -0.45270 131 4XX -0.00333 0.00288 -0.02033 0.01892 0.00553 132 4YY -0.03890 0.01944 0.02126 -0.02172 0.02828 133 4ZZ -0.01888 0.02140 0.02187 -0.01306 0.01991 134 4XY 0.00388 -0.00820 0.00978 -0.05604 0.00380 135 4XZ 0.05368 -0.00734 -0.01586 0.01932 -0.05180 136 4YZ -0.02726 0.00249 0.00117 -0.04096 0.04940 137 17 C 1S -0.00491 -0.00326 0.00750 0.00911 -0.00624 138 2S -0.39759 -0.14926 0.03104 -0.21435 0.36042 139 2PX -0.23027 -0.23748 -0.21025 -0.18815 0.25256 140 2PY -0.15091 -0.05276 0.00035 0.14327 -0.00931 141 2PZ 0.14592 0.11962 0.09799 0.13288 -0.16695 142 3S 0.96421 0.20252 -0.52347 0.49947 -0.83131 143 3PX 0.42955 0.83601 0.78714 0.44457 -0.58980 144 3PY 0.19150 -0.11931 -0.26747 -0.34797 0.10257 145 3PZ -0.39823 -0.54066 -0.67935 -0.25405 0.45270 146 4XX -0.00333 -0.00288 0.02033 0.01892 0.00553 147 4YY -0.03890 -0.01944 -0.02126 -0.02172 0.02828 148 4ZZ -0.01888 -0.02140 -0.02187 -0.01306 0.01991 149 4XY 0.00388 0.00820 -0.00978 -0.05604 0.00380 150 4XZ -0.05368 -0.00734 -0.01586 -0.01932 0.05180 151 4YZ 0.02726 0.00249 0.00117 0.04096 -0.04940 152 18 H 1S 0.20739 0.00000 0.00000 0.16734 0.05285 153 2S -0.04546 0.00000 0.00000 -0.66445 -0.06462 154 19 H 1S 0.14564 -0.06540 -0.15911 0.16375 -0.22144 155 2S -0.76169 0.78359 0.69969 -0.68073 0.92290 156 20 H 1S 0.14564 0.06540 0.15911 0.16375 -0.22144 157 2S -0.76169 -0.78359 -0.69969 -0.68073 0.92290 158 21 H 1S 0.02126 0.00000 0.00000 0.23787 0.18565 159 2S -0.53424 0.00000 0.00000 -0.80038 -0.16554 160 22 O 1S -0.00653 -0.00313 -0.00205 -0.00257 0.00884 161 2S 0.06952 0.01698 0.01112 -0.22849 -0.02636 162 2PX 0.05077 -0.08822 -0.01983 0.09998 -0.08491 163 2PY 0.09047 -0.06258 -0.00435 0.03043 -0.07720 164 2PZ -0.07743 -0.04288 -0.00118 0.20595 0.15553 165 3S -0.08961 0.10430 0.19051 0.28780 -0.15883 166 3PX -0.04562 0.05060 0.02656 -0.06652 0.12709 167 3PY -0.06683 0.00269 -0.08756 -0.16554 0.13366 168 3PZ 0.21524 0.11041 0.05420 -0.26974 -0.34784 169 4XX 0.00617 0.00327 -0.01259 -0.09615 0.00732 170 4YY -0.00996 0.00650 0.01086 -0.07685 -0.00316 171 4ZZ 0.06134 0.00886 0.01546 -0.06124 -0.03351 172 4XY 0.02071 0.00265 -0.01088 0.01818 -0.00749 173 4XZ -0.00501 -0.00704 0.00350 0.03304 -0.01016 174 4YZ -0.01315 -0.01408 -0.02009 -0.03748 0.00435 175 23 O 1S -0.00653 0.00313 0.00205 -0.00257 0.00884 176 2S 0.06952 -0.01698 -0.01112 -0.22849 -0.02636 177 2PX 0.05077 0.08822 0.01983 0.09998 -0.08491 178 2PY 0.09047 0.06258 0.00435 0.03043 -0.07720 179 2PZ 0.07743 -0.04288 -0.00118 -0.20595 -0.15553 180 3S -0.08961 -0.10430 -0.19051 0.28780 -0.15883 181 3PX -0.04562 -0.05060 -0.02656 -0.06652 0.12709 182 3PY -0.06683 -0.00269 0.08756 -0.16554 0.13366 183 3PZ -0.21524 0.11041 0.05420 0.26974 0.34784 184 4XX 0.00617 -0.00327 0.01259 -0.09615 0.00732 185 4YY -0.00996 -0.00650 -0.01086 -0.07685 -0.00316 186 4ZZ 0.06134 -0.00886 -0.01546 -0.06124 -0.03351 187 4XY 0.02071 -0.00265 0.01088 0.01818 -0.00749 188 4XZ 0.00501 -0.00704 0.00350 -0.03304 0.01016 189 4YZ 0.01315 -0.01408 -0.02009 0.03748 -0.00435 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95057 0.96227 0.97338 0.98558 1 1 C 1S -0.00458 -0.00594 0.00522 -0.00837 0.01181 2 2S 0.31149 -0.30309 0.01764 0.16829 0.14178 3 2PX 0.07840 0.00680 -0.04936 -0.27819 0.21118 4 2PY 0.04562 0.04963 -0.03406 -0.02385 -0.00376 5 2PZ -0.38768 0.27602 0.01881 -0.18981 -0.04388 6 3S -0.66519 0.84244 -0.48348 -1.70620 -0.72507 7 3PX 0.05351 0.19648 0.54669 2.11710 -0.57603 8 3PY -0.17111 -0.21573 0.16199 -0.24320 0.21450 9 3PZ 0.80673 -0.34700 -0.13472 0.27449 0.19040 10 4XX 0.08433 -0.03670 -0.02270 -0.07329 -0.02610 11 4YY -0.00387 -0.03731 0.01879 0.07711 -0.00591 12 4ZZ -0.02878 0.02240 0.00613 -0.01798 0.05906 13 4XY 0.01146 0.02585 -0.02627 0.02439 0.00077 14 4XZ 0.01144 0.00128 -0.01510 -0.02650 -0.02529 15 4YZ 0.01547 -0.00402 -0.05136 -0.04805 -0.02967 16 2 H 1S -0.29946 0.18704 0.04285 -0.08063 0.08765 17 2S 0.93952 -0.59433 -0.14562 0.45997 -0.00364 18 3 C 1S -0.00330 -0.00177 0.00183 0.00022 0.01004 19 2S 0.29429 -0.23079 0.13987 -0.41398 0.47075 20 2PX -0.09023 0.16165 -0.06445 -0.03420 -0.06200 21 2PY -0.03951 -0.13857 -0.05343 0.02767 -0.07739 22 2PZ -0.10527 0.12454 0.19161 0.22534 0.08713 23 3S -0.45371 0.64494 -0.56222 1.29564 -2.00033 24 3PX 0.00017 -0.25031 0.60271 1.16876 0.52113 25 3PY 0.12668 0.22394 -0.10717 -0.43724 -0.07628 26 3PZ -0.06200 -0.26437 -1.00013 -1.98287 -0.69909 27 4XX -0.03565 0.00571 0.02245 0.00814 0.03672 28 4YY 0.02941 -0.00713 0.00575 -0.01882 0.03158 29 4ZZ 0.04956 -0.02601 -0.02118 -0.03617 -0.00082 30 4XY 0.00681 -0.00223 -0.02805 -0.02086 -0.02831 31 4XZ -0.04624 0.02891 0.00581 -0.00981 0.03072 32 4YZ 0.03044 0.01271 -0.01630 -0.00657 -0.02414 33 4 H 1S -0.28604 0.09414 0.12570 0.16352 0.17206 34 2S 0.34979 -0.49381 -0.03131 -0.39388 0.24641 35 5 C 1S -0.00330 -0.00177 -0.00183 -0.00022 -0.01004 36 2S 0.29429 -0.23079 -0.13987 0.41398 -0.47075 37 2PX -0.09023 0.16165 0.06445 0.03420 0.06200 38 2PY -0.03951 -0.13857 0.05343 -0.02767 0.07739 39 2PZ 0.10527 -0.12454 0.19161 0.22534 0.08713 40 3S -0.45371 0.64494 0.56222 -1.29564 2.00033 41 3PX 0.00017 -0.25031 -0.60271 -1.16876 -0.52113 42 3PY 0.12668 0.22394 0.10717 0.43724 0.07628 43 3PZ 0.06200 0.26437 -1.00013 -1.98287 -0.69909 44 4XX -0.03565 0.00571 -0.02245 -0.00814 -0.03672 45 4YY 0.02941 -0.00713 -0.00575 0.01882 -0.03158 46 4ZZ 0.04956 -0.02601 0.02118 0.03617 0.00082 47 4XY 0.00681 -0.00223 0.02805 0.02086 0.02831 48 4XZ 0.04624 -0.02891 0.00581 -0.00981 0.03072 49 4YZ -0.03044 -0.01271 -0.01630 -0.00657 -0.02414 50 6 H 1S -0.28604 0.09414 -0.12570 -0.16352 -0.17206 51 2S 0.34979 -0.49381 0.03131 0.39388 -0.24641 52 7 C 1S -0.00458 -0.00594 -0.00522 0.00837 -0.01181 53 2S 0.31149 -0.30309 -0.01764 -0.16829 -0.14178 54 2PX 0.07840 0.00680 0.04936 0.27819 -0.21118 55 2PY 0.04562 0.04963 0.03406 0.02385 0.00376 56 2PZ 0.38768 -0.27602 0.01881 -0.18981 -0.04388 57 3S -0.66519 0.84244 0.48348 1.70620 0.72507 58 3PX 0.05351 0.19648 -0.54669 -2.11710 0.57603 59 3PY -0.17111 -0.21573 -0.16199 0.24320 -0.21450 60 3PZ -0.80673 0.34700 -0.13472 0.27449 0.19040 61 4XX 0.08433 -0.03670 0.02270 0.07329 0.02610 62 4YY -0.00387 -0.03731 -0.01879 -0.07711 0.00591 63 4ZZ -0.02878 0.02240 -0.00613 0.01798 -0.05906 64 4XY 0.01146 0.02585 0.02627 -0.02439 -0.00077 65 4XZ -0.01144 -0.00128 -0.01510 -0.02650 -0.02529 66 4YZ -0.01547 0.00402 -0.05136 -0.04805 -0.02967 67 8 H 1S -0.29946 0.18704 -0.04285 0.08063 -0.08765 68 2S 0.93952 -0.59433 0.14562 -0.45997 0.00364 69 9 C 1S 0.01139 0.00821 0.02506 -0.00752 -0.00996 70 2S -0.21539 -0.39445 -0.70410 0.17458 0.18488 71 2PX 0.17929 -0.19501 -0.25210 0.08232 0.02700 72 2PY 0.15052 0.30690 0.20005 -0.04001 -0.10962 73 2PZ -0.00980 -0.19613 -0.21209 -0.01802 0.17258 74 3S 0.19461 0.80533 1.64180 0.02171 -0.49512 75 3PX -0.22532 0.31997 0.75633 0.12951 0.16099 76 3PY -0.39643 -0.58478 -0.11401 0.74174 0.05442 77 3PZ 0.03932 0.16875 0.43246 0.55857 -0.90897 78 4XX -0.01777 0.00943 -0.04870 -0.09485 -0.03774 79 4YY 0.03285 0.00020 0.02843 0.10920 0.03224 80 4ZZ -0.04087 -0.07177 -0.04727 0.00713 0.02120 81 4XY 0.02097 0.03067 0.06514 -0.03662 0.00143 82 4XZ 0.03205 0.06577 0.00838 -0.02977 -0.01077 83 4YZ 0.00980 -0.00393 -0.01982 -0.01477 0.00561 84 10 H 1S 0.10623 0.38343 0.32170 -0.45474 -0.25596 85 2S 0.05729 -0.74646 -1.05315 0.37209 0.51844 86 11 H 1S 0.15859 0.21075 0.54822 0.14276 -0.07361 87 2S -0.47295 -0.66913 -0.93335 -0.00496 0.35401 88 12 C 1S 0.01139 0.00821 -0.02506 0.00752 0.00996 89 2S -0.21539 -0.39445 0.70410 -0.17458 -0.18488 90 2PX 0.17929 -0.19501 0.25210 -0.08232 -0.02700 91 2PY 0.15052 0.30690 -0.20005 0.04001 0.10962 92 2PZ 0.00980 0.19613 -0.21209 -0.01802 0.17258 93 3S 0.19461 0.80533 -1.64180 -0.02171 0.49512 94 3PX -0.22532 0.31997 -0.75633 -0.12951 -0.16099 95 3PY -0.39643 -0.58478 0.11401 -0.74174 -0.05442 96 3PZ -0.03932 -0.16875 0.43246 0.55857 -0.90897 97 4XX -0.01777 0.00943 0.04870 0.09485 0.03774 98 4YY 0.03285 0.00020 -0.02843 -0.10920 -0.03224 99 4ZZ -0.04087 -0.07177 0.04727 -0.00713 -0.02120 100 4XY 0.02097 0.03067 -0.06514 0.03662 -0.00143 101 4XZ -0.03205 -0.06577 0.00838 -0.02977 -0.01077 102 4YZ -0.00980 0.00393 -0.01982 -0.01477 0.00561 103 13 H 1S 0.10623 0.38343 -0.32170 0.45474 0.25596 104 2S 0.05729 -0.74646 1.05315 -0.37209 -0.51844 105 14 H 1S 0.15859 0.21075 -0.54822 -0.14276 0.07361 106 2S -0.47295 -0.66913 0.93335 0.00496 -0.35401 107 15 C 1S -0.00176 -0.00922 0.00000 0.00000 0.00000 108 2S -0.63024 -0.22663 0.00000 0.00000 0.00000 109 2PX 0.09701 -0.10644 0.00000 0.00000 0.00000 110 2PY -0.31084 -0.17989 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.05368 0.07030 0.11009 112 3S 1.69360 0.75644 0.00000 0.00000 0.00000 113 3PX -0.02665 0.62213 0.00000 0.00000 0.00000 114 3PY 0.24884 0.10042 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.19208 -0.09757 -0.42805 116 4XX 0.02590 0.02304 0.00000 0.00000 0.00000 117 4YY -0.03715 -0.07264 0.00000 0.00000 0.00000 118 4ZZ -0.04321 0.02758 0.00000 0.00000 0.00000 119 4XY 0.00279 -0.00561 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00084 0.03202 -0.04363 121 4YZ 0.00000 0.00000 -0.02466 -0.05424 -0.03405 122 16 C 1S 0.00373 0.00231 -0.00985 -0.01329 -0.00072 123 2S 0.12468 0.24975 -0.19020 0.04692 -0.64258 124 2PX -0.04480 0.06246 0.08615 0.00459 -0.26754 125 2PY 0.09306 0.15018 0.04024 0.05841 0.02030 126 2PZ 0.03907 0.07767 0.07903 -0.05722 0.05213 127 3S -0.18172 -0.67349 1.06345 -0.19839 2.50738 128 3PX 0.02552 -0.14361 -0.52792 0.19408 0.72053 129 3PY -0.15096 -0.30299 0.07920 -0.63716 0.40969 130 3PZ -0.08832 -0.29827 -0.66520 0.29469 -0.62071 131 4XX 0.00308 0.00927 -0.01370 -0.01910 -0.02248 132 4YY 0.02843 0.00522 0.00124 0.01167 -0.00741 133 4ZZ -0.00140 0.00943 0.00904 -0.00977 0.00058 134 4XY -0.02627 -0.01704 -0.00280 -0.01189 -0.01179 135 4XZ 0.01464 -0.07994 -0.00316 -0.00799 0.01046 136 4YZ 0.02315 -0.01128 0.01149 0.00044 0.00698 137 17 C 1S 0.00373 0.00231 0.00985 0.01329 0.00072 138 2S 0.12468 0.24975 0.19020 -0.04692 0.64258 139 2PX -0.04480 0.06246 -0.08615 -0.00459 0.26754 140 2PY 0.09306 0.15018 -0.04024 -0.05841 -0.02030 141 2PZ -0.03907 -0.07767 0.07903 -0.05722 0.05213 142 3S -0.18172 -0.67349 -1.06345 0.19839 -2.50738 143 3PX 0.02552 -0.14361 0.52792 -0.19408 -0.72053 144 3PY -0.15096 -0.30299 -0.07920 0.63716 -0.40969 145 3PZ 0.08832 0.29827 -0.66520 0.29469 -0.62071 146 4XX 0.00308 0.00927 0.01370 0.01910 0.02248 147 4YY 0.02843 0.00522 -0.00124 -0.01167 0.00741 148 4ZZ -0.00140 0.00943 -0.00904 0.00977 -0.00058 149 4XY -0.02627 -0.01704 0.00280 0.01189 0.01179 150 4XZ -0.01464 0.07994 -0.00316 -0.00799 0.01046 151 4YZ -0.02315 0.01128 0.01149 0.00044 0.00698 152 18 H 1S 0.18747 -0.03799 0.00000 0.00000 0.00000 153 2S -0.64825 -0.37979 0.00000 0.00000 0.00000 154 19 H 1S 0.01100 -0.15512 -0.05317 -0.17766 0.18533 155 2S 0.05183 0.57726 0.43568 -0.10277 -0.86935 156 20 H 1S 0.01100 -0.15512 0.05317 0.17766 -0.18533 157 2S 0.05183 0.57726 -0.43568 0.10277 0.86935 158 21 H 1S 0.30387 0.15604 0.00000 0.00000 0.00000 159 2S -0.72368 0.04737 0.00000 0.00000 0.00000 160 22 O 1S 0.00305 0.00300 -0.00211 0.00136 0.00231 161 2S -0.08003 -0.08950 0.10189 0.19499 0.21939 162 2PX -0.04854 0.02420 -0.11130 0.14177 -0.32059 163 2PY -0.11511 -0.02840 -0.01996 0.04350 -0.05842 164 2PZ 0.15135 0.10400 -0.08892 -0.23631 -0.06532 165 3S 0.01610 0.16758 -0.02027 -0.54834 -0.29821 166 3PX 0.05886 -0.03321 0.16035 -0.23820 0.59709 167 3PY 0.06915 -0.06674 -0.10296 -0.01613 -0.03518 168 3PZ -0.27601 -0.22169 0.18435 0.29836 0.15366 169 4XX -0.02119 -0.03380 0.02375 0.07952 0.03753 170 4YY -0.03935 0.01358 0.04775 0.07281 0.10713 171 4ZZ -0.02903 -0.06263 0.02847 0.02160 0.07285 172 4XY -0.00962 -0.01254 -0.00891 0.01056 -0.01983 173 4XZ 0.01981 0.01956 0.00567 0.00003 0.00770 174 4YZ -0.02840 0.00124 -0.01336 0.00088 -0.01076 175 23 O 1S 0.00305 0.00300 0.00211 -0.00136 -0.00231 176 2S -0.08003 -0.08950 -0.10189 -0.19499 -0.21939 177 2PX -0.04854 0.02420 0.11130 -0.14177 0.32059 178 2PY -0.11511 -0.02840 0.01996 -0.04350 0.05842 179 2PZ -0.15135 -0.10400 -0.08892 -0.23631 -0.06532 180 3S 0.01610 0.16758 0.02027 0.54834 0.29821 181 3PX 0.05886 -0.03321 -0.16035 0.23820 -0.59709 182 3PY 0.06915 -0.06674 0.10296 0.01613 0.03518 183 3PZ 0.27601 0.22169 0.18435 0.29836 0.15366 184 4XX -0.02119 -0.03380 -0.02375 -0.07952 -0.03753 185 4YY -0.03935 0.01358 -0.04775 -0.07281 -0.10713 186 4ZZ -0.02903 -0.06263 -0.02847 -0.02160 -0.07285 187 4XY -0.00962 -0.01254 0.00891 -0.01056 0.01983 188 4XZ -0.01981 -0.01956 0.00567 0.00003 0.00770 189 4YZ 0.02840 -0.00124 -0.01336 0.00088 -0.01076 106 107 108 109 110 V V V V V Eigenvalues -- 1.01132 1.05345 1.07619 1.12038 1.12970 1 1 C 1S -0.00566 -0.00338 -0.01649 0.00759 0.00635 2 2S -0.48267 -0.25521 -0.05871 0.61451 0.39270 3 2PX 0.08653 -0.12290 0.12832 -0.13259 -0.02126 4 2PY -0.10997 -0.03867 0.11543 0.14484 0.00067 5 2PZ 0.04357 0.00361 0.04985 -0.02606 -0.04864 6 3S 1.94316 0.18323 0.89721 -2.09728 -1.58900 7 3PX -1.00204 0.89464 -0.71307 1.01348 0.02035 8 3PY 0.27093 -0.33450 0.10042 -0.46139 0.15586 9 3PZ -0.15712 0.67679 0.28438 -0.41881 -0.55397 10 4XX 0.02779 -0.01443 0.01841 -0.01996 -0.03878 11 4YY 0.01341 -0.09739 -0.04942 0.03102 0.08623 12 4ZZ -0.08142 0.08019 0.01168 0.03442 -0.00399 13 4XY 0.02107 0.03609 -0.00034 -0.03601 -0.01513 14 4XZ 0.00761 0.04069 -0.00560 -0.01067 -0.01083 15 4YZ 0.02212 -0.03289 -0.01681 0.00433 -0.06996 16 2 H 1S -0.12914 0.35148 0.02049 -0.06607 -0.18977 17 2S -0.19410 -0.08069 -0.07445 0.23495 0.12651 18 3 C 1S -0.01226 -0.01782 0.00087 -0.01789 -0.01864 19 2S -0.25370 -0.46984 0.26327 -0.56916 -0.57968 20 2PX 0.16648 -0.01382 0.00178 -0.08425 -0.13582 21 2PY -0.10725 -0.18206 0.03417 0.01040 0.01566 22 2PZ -0.17248 0.19596 0.00222 0.03422 -0.08297 23 3S 0.94888 1.63451 -1.27457 2.12902 1.08585 24 3PX -1.14243 -0.23122 -0.57247 0.76912 0.74566 25 3PY 0.47118 0.43253 0.22206 -0.13326 -0.18720 26 3PZ 1.85686 -1.08531 0.14416 -0.46783 0.22532 27 4XX -0.06837 -0.06251 -0.00053 0.00417 -0.03703 28 4YY 0.01236 0.01704 0.00579 0.01729 0.06979 29 4ZZ 0.01804 -0.01081 0.00343 -0.08716 -0.09320 30 4XY 0.02147 0.00014 -0.01906 0.01588 -0.02443 31 4XZ -0.00005 -0.00549 0.00298 -0.06778 -0.03655 32 4YZ 0.00527 0.08433 -0.00269 -0.00959 -0.08915 33 4 H 1S -0.04817 -0.31571 -0.05809 0.01443 0.12012 34 2S -0.16503 -0.57634 0.00068 -0.07585 0.11638 35 5 C 1S 0.01226 -0.01782 -0.00087 -0.01789 -0.01864 36 2S 0.25370 -0.46984 -0.26327 -0.56916 -0.57968 37 2PX -0.16648 -0.01382 -0.00178 -0.08425 -0.13582 38 2PY 0.10725 -0.18206 -0.03417 0.01040 0.01566 39 2PZ -0.17248 -0.19596 0.00222 -0.03422 0.08297 40 3S -0.94888 1.63451 1.27457 2.12902 1.08585 41 3PX 1.14243 -0.23122 0.57247 0.76912 0.74566 42 3PY -0.47118 0.43253 -0.22206 -0.13326 -0.18720 43 3PZ 1.85686 1.08531 0.14416 0.46783 -0.22532 44 4XX 0.06837 -0.06251 0.00053 0.00417 -0.03703 45 4YY -0.01236 0.01704 -0.00579 0.01729 0.06979 46 4ZZ -0.01804 -0.01081 -0.00343 -0.08716 -0.09320 47 4XY -0.02147 0.00014 0.01906 0.01588 -0.02443 48 4XZ -0.00005 0.00549 0.00298 0.06778 0.03655 49 4YZ 0.00527 -0.08433 -0.00269 0.00959 0.08915 50 6 H 1S 0.04817 -0.31571 0.05809 0.01443 0.12012 51 2S 0.16503 -0.57634 -0.00068 -0.07585 0.11638 52 7 C 1S 0.00566 -0.00338 0.01649 0.00759 0.00635 53 2S 0.48267 -0.25521 0.05871 0.61451 0.39270 54 2PX -0.08653 -0.12290 -0.12832 -0.13259 -0.02126 55 2PY 0.10997 -0.03867 -0.11543 0.14484 0.00067 56 2PZ 0.04357 -0.00361 0.04985 0.02606 0.04864 57 3S -1.94316 0.18323 -0.89721 -2.09728 -1.58900 58 3PX 1.00204 0.89464 0.71307 1.01348 0.02035 59 3PY -0.27093 -0.33450 -0.10042 -0.46139 0.15586 60 3PZ -0.15712 -0.67679 0.28438 0.41881 0.55397 61 4XX -0.02779 -0.01443 -0.01841 -0.01996 -0.03878 62 4YY -0.01341 -0.09739 0.04942 0.03102 0.08623 63 4ZZ 0.08142 0.08019 -0.01168 0.03442 -0.00399 64 4XY -0.02107 0.03609 0.00034 -0.03601 -0.01513 65 4XZ 0.00761 -0.04069 -0.00560 0.01067 0.01083 66 4YZ 0.02212 0.03289 -0.01681 -0.00433 0.06996 67 8 H 1S 0.12914 0.35148 -0.02049 -0.06607 -0.18977 68 2S 0.19410 -0.08069 0.07445 0.23495 0.12651 69 9 C 1S 0.00787 0.00179 -0.00037 0.00449 -0.00756 70 2S 0.10849 0.30131 0.00421 0.02697 -0.13546 71 2PX 0.03565 0.17462 -0.06265 -0.13837 -0.18895 72 2PY -0.05107 -0.13018 -0.00565 -0.11830 -0.08255 73 2PZ -0.00849 0.01764 0.04178 0.05593 0.02278 74 3S -0.60049 -1.23060 0.09696 -0.30944 0.71246 75 3PX -0.25840 -0.08641 0.09197 0.17416 0.23273 76 3PY 0.08928 -0.17927 -0.07239 0.32593 0.46226 77 3PZ 0.06901 -0.11243 -0.38075 -0.27689 0.07538 78 4XX 0.03099 -0.04386 0.01450 0.01682 0.05307 79 4YY -0.01779 0.03252 -0.00946 0.00148 -0.04851 80 4ZZ 0.00183 0.04881 0.00451 -0.00917 -0.02346 81 4XY -0.00643 -0.06071 0.00505 0.01927 -0.02582 82 4XZ 0.01708 0.09327 -0.00051 -0.03588 -0.06472 83 4YZ 0.00476 -0.02495 0.00663 0.01105 -0.03044 84 10 H 1S 0.11756 -0.15194 0.03946 0.04295 -0.02156 85 2S 0.05263 0.45531 -0.05978 -0.12314 -0.38555 86 11 H 1S -0.00982 -0.14390 -0.03355 0.06475 0.01682 87 2S 0.17950 0.22764 0.11814 0.28423 0.22229 88 12 C 1S -0.00787 0.00179 0.00037 0.00449 -0.00756 89 2S -0.10849 0.30131 -0.00421 0.02697 -0.13546 90 2PX -0.03565 0.17462 0.06265 -0.13837 -0.18895 91 2PY 0.05107 -0.13018 0.00565 -0.11830 -0.08255 92 2PZ -0.00849 -0.01764 0.04178 -0.05593 -0.02278 93 3S 0.60049 -1.23060 -0.09696 -0.30944 0.71246 94 3PX 0.25840 -0.08641 -0.09197 0.17416 0.23273 95 3PY -0.08928 -0.17927 0.07239 0.32593 0.46226 96 3PZ 0.06901 0.11243 -0.38075 0.27689 -0.07538 97 4XX -0.03099 -0.04386 -0.01450 0.01682 0.05307 98 4YY 0.01779 0.03252 0.00946 0.00148 -0.04851 99 4ZZ -0.00183 0.04881 -0.00451 -0.00917 -0.02346 100 4XY 0.00643 -0.06071 -0.00505 0.01927 -0.02582 101 4XZ 0.01708 -0.09327 -0.00051 0.03588 0.06472 102 4YZ 0.00476 0.02495 0.00663 -0.01105 0.03044 103 13 H 1S -0.11756 -0.15194 -0.03946 0.04295 -0.02156 104 2S -0.05263 0.45531 0.05978 -0.12314 -0.38555 105 14 H 1S 0.00982 -0.14390 0.03355 0.06475 0.01682 106 2S -0.17950 0.22764 -0.11814 0.28423 0.22229 107 15 C 1S 0.00000 -0.00528 0.00000 0.05238 -0.05096 108 2S 0.00000 -0.08690 0.00000 0.81858 -0.78537 109 2PX 0.00000 0.07483 0.00000 -0.07333 -0.00864 110 2PY 0.00000 -0.22092 0.00000 -0.16815 -0.10895 111 2PZ 0.16904 0.00000 0.12328 0.00000 0.00000 112 3S 0.00000 0.40679 0.00000 -1.40501 1.64927 113 3PX 0.00000 -0.12853 0.00000 0.57979 0.19314 114 3PY 0.00000 0.15075 0.00000 0.15825 0.25131 115 3PZ -0.56912 0.00000 -0.52664 0.00000 0.00000 116 4XX 0.00000 0.02372 0.00000 0.02916 0.03410 117 4YY 0.00000 -0.08745 0.00000 0.02831 -0.20965 118 4ZZ 0.00000 0.02557 0.00000 0.10921 -0.00374 119 4XY 0.00000 0.04275 0.00000 -0.07607 0.09087 120 4XZ -0.02640 0.00000 0.19732 0.00000 0.00000 121 4YZ -0.06235 0.00000 0.05622 0.00000 0.00000 122 16 C 1S 0.01205 0.01974 -0.00241 -0.01326 0.01069 123 2S 0.49484 0.16898 -0.42416 0.10472 0.37546 124 2PX 0.01023 -0.22996 0.07957 -0.09280 -0.07950 125 2PY -0.01281 0.02772 0.16503 -0.02612 -0.09720 126 2PZ 0.02536 -0.15424 0.10218 0.06238 -0.04473 127 3S -0.69540 0.09678 2.26553 -0.03938 -0.17783 128 3PX -0.65471 0.37883 -1.17947 -0.03113 0.13686 129 3PY 0.42191 0.08956 0.12816 0.24013 0.05693 130 3PZ -0.10706 0.35142 -1.61316 -0.25747 0.35244 131 4XX 0.04772 -0.03892 0.05619 0.06804 -0.02822 132 4YY 0.05505 0.03036 -0.06583 -0.09501 0.00079 133 4ZZ 0.01491 0.03873 0.01313 0.00410 0.05309 134 4XY -0.09752 0.00821 -0.02844 -0.02208 -0.02329 135 4XZ 0.02182 0.01029 0.03338 0.02457 -0.07039 136 4YZ 0.00483 0.04593 -0.03780 0.06902 0.03436 137 17 C 1S -0.01205 0.01974 0.00241 -0.01326 0.01069 138 2S -0.49484 0.16898 0.42416 0.10472 0.37546 139 2PX -0.01023 -0.22996 -0.07957 -0.09280 -0.07950 140 2PY 0.01281 0.02772 -0.16503 -0.02612 -0.09720 141 2PZ 0.02536 0.15424 0.10218 -0.06238 0.04473 142 3S 0.69540 0.09678 -2.26553 -0.03938 -0.17783 143 3PX 0.65471 0.37883 1.17947 -0.03113 0.13686 144 3PY -0.42191 0.08956 -0.12816 0.24013 0.05693 145 3PZ -0.10706 -0.35142 -1.61316 0.25747 -0.35244 146 4XX -0.04772 -0.03892 -0.05619 0.06804 -0.02822 147 4YY -0.05505 0.03036 0.06583 -0.09501 0.00079 148 4ZZ -0.01491 0.03873 -0.01313 0.00410 0.05309 149 4XY 0.09752 0.00821 0.02844 -0.02208 -0.02329 150 4XZ 0.02182 -0.01029 0.03338 -0.02457 0.07039 151 4YZ 0.00483 -0.04593 -0.03780 -0.06902 -0.03436 152 18 H 1S 0.00000 0.14548 0.00000 0.09514 -0.08850 153 2S 0.00000 -0.23268 0.00000 0.08176 -0.55415 154 19 H 1S 0.13580 0.12882 0.39395 0.13664 -0.11563 155 2S 0.41784 -0.44690 0.30559 -0.03876 0.04135 156 20 H 1S -0.13580 0.12882 -0.39395 0.13664 -0.11563 157 2S -0.41784 -0.44690 -0.30559 -0.03876 0.04135 158 21 H 1S 0.00000 0.09882 0.00000 0.20899 0.00257 159 2S 0.00000 -0.27743 0.00000 0.53736 -0.37891 160 22 O 1S -0.01098 0.00403 0.00323 0.00409 0.00961 161 2S 0.21393 0.13386 0.26017 -0.02712 0.20280 162 2PX -0.23520 -0.04148 0.32221 0.12927 0.05300 163 2PY 0.08270 -0.13821 0.24190 0.17358 -0.12438 164 2PZ -0.31244 0.04456 -0.12114 0.28193 -0.23594 165 3S -0.27823 -0.21643 -0.26789 0.14221 -0.58541 166 3PX 0.39122 -0.02097 -0.40847 -0.32253 -0.16082 167 3PY -0.35642 0.13207 -0.57771 -0.22588 0.11821 168 3PZ 0.54103 0.01245 0.34082 -0.45902 0.36146 169 4XX 0.09331 0.06533 0.15921 -0.07790 0.11535 170 4YY 0.10158 0.05199 0.01147 0.00708 0.13813 171 4ZZ -0.00620 -0.00954 0.06235 0.02036 -0.06404 172 4XY 0.03512 -0.03606 -0.11680 -0.02194 -0.01774 173 4XZ -0.01414 0.00338 -0.02753 0.00974 -0.00061 174 4YZ 0.02736 0.03288 0.01451 0.04613 0.01558 175 23 O 1S 0.01098 0.00403 -0.00323 0.00409 0.00961 176 2S -0.21393 0.13386 -0.26017 -0.02712 0.20280 177 2PX 0.23520 -0.04148 -0.32221 0.12927 0.05300 178 2PY -0.08270 -0.13821 -0.24190 0.17358 -0.12438 179 2PZ -0.31244 -0.04456 -0.12114 -0.28193 0.23594 180 3S 0.27823 -0.21643 0.26789 0.14221 -0.58541 181 3PX -0.39122 -0.02097 0.40847 -0.32253 -0.16082 182 3PY 0.35642 0.13207 0.57771 -0.22588 0.11821 183 3PZ 0.54103 -0.01245 0.34082 0.45902 -0.36146 184 4XX -0.09331 0.06533 -0.15921 -0.07790 0.11535 185 4YY -0.10158 0.05199 -0.01147 0.00708 0.13813 186 4ZZ 0.00620 -0.00954 -0.06235 0.02036 -0.06404 187 4XY -0.03512 -0.03606 0.11680 -0.02194 -0.01774 188 4XZ -0.01414 -0.00338 -0.02753 -0.00974 0.00061 189 4YZ 0.02736 -0.03288 0.01451 -0.04613 -0.01558 111 112 113 114 115 V V V V V Eigenvalues -- 1.14032 1.14815 1.19961 1.20300 1.25153 1 1 C 1S -0.00035 -0.03051 0.00074 0.01807 -0.02268 2 2S 0.48300 -0.55124 0.17784 0.14784 -0.44883 3 2PX -0.07290 -0.00461 0.05127 0.04336 -0.00612 4 2PY 0.09366 0.03398 0.12373 0.06351 -0.09826 5 2PZ 0.23619 -0.11104 -0.12958 -0.37787 0.02477 6 3S -0.31042 2.12447 -0.58364 -1.70846 0.84815 7 3PX 0.25002 0.07743 -0.14792 -0.07620 -0.55799 8 3PY -0.57881 -0.31649 -0.05676 -0.53613 0.73372 9 3PZ -0.44790 0.55800 0.57144 1.78831 -0.18602 10 4XX 0.04512 -0.00936 0.01621 -0.02795 -0.03849 11 4YY -0.05144 -0.02256 -0.10503 -0.06281 -0.02823 12 4ZZ 0.04499 -0.03284 0.08674 0.13598 -0.00654 13 4XY -0.07619 0.04123 0.01826 0.07261 -0.04163 14 4XZ 0.02987 -0.00383 0.00199 0.06608 -0.02954 15 4YZ 0.04812 0.02067 -0.06522 -0.00076 0.01038 16 2 H 1S -0.02301 -0.10265 0.11486 0.54255 -0.11332 17 2S -0.16268 0.03419 0.27873 0.85267 -0.30925 18 3 C 1S -0.00072 0.01034 -0.00796 -0.01084 0.00995 19 2S -0.11887 0.38160 -0.00483 -0.34144 0.07705 20 2PX 0.00621 -0.00933 0.02505 -0.15374 0.07795 21 2PY -0.04027 0.06512 0.01402 0.12721 -0.09267 22 2PZ 0.04177 -0.05402 0.03248 -0.07560 0.02309 23 3S 0.76816 -1.15581 0.17710 -0.04051 -0.64605 24 3PX -0.72406 -0.39683 -0.20764 0.98653 -0.52295 25 3PY 0.52581 0.06388 0.13953 -0.26795 0.17577 26 3PZ -0.21069 0.16387 -0.30090 -0.73634 0.15645 27 4XX 0.02907 0.01734 -0.03790 -0.06241 0.01589 28 4YY -0.04356 -0.01561 -0.00049 0.03705 -0.03398 29 4ZZ -0.00500 0.04664 0.01635 -0.01103 0.04271 30 4XY 0.05653 -0.00733 -0.07831 -0.00919 -0.02790 31 4XZ -0.04875 0.05238 -0.00952 0.03758 -0.00607 32 4YZ 0.02939 0.05024 0.01018 0.01462 -0.14151 33 4 H 1S -0.36994 -0.07042 -0.13106 0.06583 -0.01872 34 2S -0.32753 0.13697 -0.18623 0.21634 -0.26605 35 5 C 1S 0.00072 0.01034 -0.00796 0.01084 0.00995 36 2S 0.11887 0.38160 -0.00483 0.34144 0.07705 37 2PX -0.00621 -0.00933 0.02505 0.15374 0.07795 38 2PY 0.04027 0.06512 0.01402 -0.12721 -0.09267 39 2PZ 0.04177 0.05402 -0.03248 -0.07560 -0.02309 40 3S -0.76816 -1.15581 0.17710 0.04051 -0.64605 41 3PX 0.72406 -0.39683 -0.20764 -0.98653 -0.52295 42 3PY -0.52581 0.06388 0.13953 0.26795 0.17577 43 3PZ -0.21069 -0.16387 0.30090 -0.73634 -0.15645 44 4XX -0.02907 0.01734 -0.03790 0.06241 0.01589 45 4YY 0.04356 -0.01561 -0.00049 -0.03705 -0.03398 46 4ZZ 0.00500 0.04664 0.01635 0.01103 0.04271 47 4XY -0.05653 -0.00733 -0.07831 0.00919 -0.02790 48 4XZ -0.04875 -0.05238 0.00952 0.03758 0.00607 49 4YZ 0.02939 -0.05024 -0.01018 0.01462 0.14151 50 6 H 1S 0.36994 -0.07042 -0.13106 -0.06583 -0.01872 51 2S 0.32753 0.13697 -0.18623 -0.21634 -0.26605 52 7 C 1S 0.00035 -0.03051 0.00074 -0.01807 -0.02268 53 2S -0.48300 -0.55124 0.17784 -0.14784 -0.44883 54 2PX 0.07290 -0.00461 0.05127 -0.04336 -0.00612 55 2PY -0.09366 0.03398 0.12373 -0.06351 -0.09826 56 2PZ 0.23619 0.11104 0.12958 -0.37787 -0.02477 57 3S 0.31042 2.12447 -0.58364 1.70846 0.84815 58 3PX -0.25002 0.07743 -0.14792 0.07620 -0.55799 59 3PY 0.57881 -0.31649 -0.05676 0.53613 0.73372 60 3PZ -0.44790 -0.55800 -0.57144 1.78831 0.18602 61 4XX -0.04512 -0.00936 0.01621 0.02795 -0.03849 62 4YY 0.05144 -0.02256 -0.10503 0.06281 -0.02823 63 4ZZ -0.04499 -0.03284 0.08674 -0.13598 -0.00654 64 4XY 0.07619 0.04123 0.01826 -0.07261 -0.04163 65 4XZ 0.02987 0.00383 -0.00199 0.06608 0.02954 66 4YZ 0.04812 -0.02067 0.06522 -0.00076 -0.01038 67 8 H 1S 0.02301 -0.10265 0.11486 -0.54255 -0.11332 68 2S 0.16268 0.03419 0.27873 -0.85267 -0.30925 69 9 C 1S -0.03031 0.02182 -0.02573 -0.01283 -0.04971 70 2S -0.35267 0.37150 -0.41331 -0.14947 -1.01105 71 2PX 0.02858 0.01081 0.02784 -0.01984 0.03557 72 2PY 0.15324 -0.12458 -0.10095 0.16853 -0.18915 73 2PZ 0.00299 0.04697 0.01542 -0.05186 0.10147 74 3S 1.22104 -1.52620 0.95555 1.46458 2.07918 75 3PX -0.19186 0.30387 0.09527 -0.40867 -0.15232 76 3PY -0.84562 -0.03174 0.07818 -0.71340 0.42278 77 3PZ 0.28596 -0.37078 0.32094 -1.11006 0.20726 78 4XX 0.04034 0.02232 -0.03355 0.04583 -0.02760 79 4YY -0.08623 0.00651 0.00574 -0.07625 -0.05028 80 4ZZ -0.01134 0.03128 -0.03844 0.01731 -0.08257 81 4XY 0.00159 0.01787 -0.08421 -0.00397 0.03990 82 4XZ 0.01202 0.01881 0.10132 -0.04641 -0.05646 83 4YZ -0.01951 -0.07481 -0.03752 0.05591 0.01039 84 10 H 1S -0.00735 0.05975 -0.11840 0.16929 -0.16700 85 2S -0.29429 0.16097 -0.32623 0.09028 -0.35615 86 11 H 1S -0.29792 0.06891 -0.17853 -0.11456 -0.17682 87 2S -0.48388 0.29184 -0.06908 -0.24720 -0.14686 88 12 C 1S 0.03031 0.02182 -0.02573 0.01283 -0.04971 89 2S 0.35267 0.37150 -0.41331 0.14947 -1.01105 90 2PX -0.02858 0.01081 0.02784 0.01984 0.03557 91 2PY -0.15324 -0.12458 -0.10095 -0.16853 -0.18915 92 2PZ 0.00299 -0.04697 -0.01542 -0.05186 -0.10147 93 3S -1.22104 -1.52620 0.95555 -1.46458 2.07918 94 3PX 0.19186 0.30387 0.09527 0.40867 -0.15232 95 3PY 0.84562 -0.03174 0.07818 0.71340 0.42278 96 3PZ 0.28596 0.37078 -0.32094 -1.11006 -0.20726 97 4XX -0.04034 0.02232 -0.03355 -0.04583 -0.02760 98 4YY 0.08623 0.00651 0.00574 0.07625 -0.05028 99 4ZZ 0.01134 0.03128 -0.03844 -0.01731 -0.08257 100 4XY -0.00159 0.01787 -0.08421 0.00397 0.03990 101 4XZ 0.01202 -0.01881 -0.10132 -0.04641 0.05646 102 4YZ -0.01951 0.07481 0.03752 0.05591 -0.01039 103 13 H 1S 0.00735 0.05975 -0.11840 -0.16929 -0.16700 104 2S 0.29429 0.16097 -0.32623 -0.09028 -0.35615 105 14 H 1S 0.29792 0.06891 -0.17853 0.11456 -0.17682 106 2S 0.48388 0.29184 -0.06908 0.24720 -0.14686 107 15 C 1S 0.00000 0.00532 -0.03740 0.00000 0.03727 108 2S 0.00000 0.07996 -0.59427 0.00000 0.59541 109 2PX 0.00000 0.04813 -0.14557 0.00000 0.07816 110 2PY 0.00000 -0.04558 0.08269 0.00000 0.02457 111 2PZ 0.08546 0.00000 0.00000 0.05384 0.00000 112 3S 0.00000 -0.28193 1.68908 0.00000 -1.71726 113 3PX 0.00000 0.44312 0.52712 0.00000 -0.40293 114 3PY 0.00000 0.17352 0.16456 0.00000 0.00883 115 3PZ -0.01203 0.00000 0.00000 -0.28543 0.00000 116 4XX 0.00000 0.09969 -0.04322 0.00000 0.04171 117 4YY 0.00000 -0.12865 0.07285 0.00000 0.05274 118 4ZZ 0.00000 0.02218 -0.06311 0.00000 -0.03782 119 4XY 0.00000 -0.03815 -0.13916 0.00000 -0.00367 120 4XZ -0.02381 0.00000 0.00000 0.00213 0.00000 121 4YZ -0.06630 0.00000 0.00000 0.01337 0.00000 122 16 C 1S 0.00518 0.01878 0.00866 0.00222 0.01883 123 2S -0.36917 0.18828 0.42694 0.15274 0.48262 124 2PX -0.08626 -0.00374 0.07497 -0.13126 0.01922 125 2PY 0.17543 -0.01018 -0.16594 -0.06029 -0.21597 126 2PZ 0.20093 -0.00331 -0.01952 0.12780 0.09726 127 3S 1.25868 0.01751 -1.11536 0.60646 -0.80821 128 3PX 1.11339 -0.10310 0.26418 0.28569 -0.27161 129 3PY -0.78898 0.43476 -0.21613 0.25430 0.69480 130 3PZ -0.93659 0.09660 -0.00001 -0.78123 -0.39678 131 4XX -0.06037 0.03075 -0.11431 0.01092 -0.03669 132 4YY 0.04992 0.04599 0.02253 0.01356 0.10465 133 4ZZ -0.00070 0.00142 0.08777 0.00886 0.00857 134 4XY 0.03230 -0.00411 -0.05392 -0.05167 0.01890 135 4XZ -0.05444 -0.11580 0.00886 -0.02845 0.08209 136 4YZ 0.00073 -0.06576 -0.11794 -0.02237 0.03205 137 17 C 1S -0.00518 0.01878 0.00866 -0.00222 0.01883 138 2S 0.36917 0.18828 0.42694 -0.15274 0.48262 139 2PX 0.08626 -0.00374 0.07497 0.13126 0.01922 140 2PY -0.17543 -0.01018 -0.16594 0.06029 -0.21597 141 2PZ 0.20093 0.00331 0.01952 0.12780 -0.09726 142 3S -1.25868 0.01751 -1.11536 -0.60646 -0.80821 143 3PX -1.11339 -0.10310 0.26418 -0.28569 -0.27161 144 3PY 0.78898 0.43476 -0.21613 -0.25430 0.69480 145 3PZ -0.93659 -0.09660 0.00001 -0.78123 0.39678 146 4XX 0.06037 0.03075 -0.11431 -0.01092 -0.03669 147 4YY -0.04992 0.04599 0.02253 -0.01356 0.10465 148 4ZZ 0.00070 0.00142 0.08777 -0.00886 0.00857 149 4XY -0.03230 -0.00411 -0.05392 0.05167 0.01890 150 4XZ -0.05444 0.11580 -0.00886 -0.02845 -0.08209 151 4YZ 0.00073 0.06576 0.11794 -0.02237 -0.03205 152 18 H 1S 0.00000 -0.07481 -0.30368 0.00000 0.18734 153 2S 0.00000 0.00402 -0.38836 0.00000 0.39026 154 19 H 1S -0.34214 0.03364 -0.18007 -0.03859 0.08923 155 2S -0.10169 0.12961 0.29906 0.13611 0.52835 156 20 H 1S 0.34214 0.03364 -0.18007 0.03859 0.08923 157 2S 0.10169 0.12961 0.29906 -0.13611 0.52835 158 21 H 1S 0.00000 0.20190 -0.14651 0.00000 0.08947 159 2S 0.00000 -0.00309 -0.04556 0.00000 0.07168 160 22 O 1S 0.00893 0.01453 -0.01742 -0.00155 -0.00468 161 2S 0.11348 0.20119 -0.30329 -0.06006 0.07049 162 2PX -0.02546 0.47674 0.02106 -0.03008 0.05139 163 2PY 0.03304 0.04130 0.33907 0.15480 -0.16413 164 2PZ -0.19442 -0.02537 -0.04982 -0.05755 0.05315 165 3S -0.70671 -0.59237 0.72210 -0.02912 0.08689 166 3PX -0.03607 -0.90220 0.09597 0.13680 -0.15806 167 3PY 0.18264 0.04995 -0.88107 -0.27363 0.39538 168 3PZ 0.34225 -0.01262 0.07910 0.17334 -0.05107 169 4XX 0.02286 0.04201 -0.07894 0.01872 0.02740 170 4YY 0.07119 0.10901 -0.14008 -0.02785 -0.05565 171 4ZZ 0.02407 0.02555 -0.03890 -0.02714 0.05013 172 4XY 0.04922 -0.00478 0.04094 0.03534 -0.03435 173 4XZ -0.01638 0.09892 0.05317 -0.03887 0.03910 174 4YZ -0.01226 0.05386 -0.00803 0.02300 -0.00476 175 23 O 1S -0.00893 0.01453 -0.01742 0.00155 -0.00468 176 2S -0.11348 0.20119 -0.30329 0.06006 0.07049 177 2PX 0.02546 0.47674 0.02106 0.03008 0.05139 178 2PY -0.03304 0.04130 0.33907 -0.15480 -0.16413 179 2PZ -0.19442 0.02537 0.04982 -0.05755 -0.05315 180 3S 0.70671 -0.59237 0.72210 0.02912 0.08689 181 3PX 0.03607 -0.90220 0.09597 -0.13680 -0.15806 182 3PY -0.18264 0.04995 -0.88107 0.27363 0.39538 183 3PZ 0.34225 0.01262 -0.07910 0.17334 0.05107 184 4XX -0.02286 0.04201 -0.07894 -0.01872 0.02740 185 4YY -0.07119 0.10901 -0.14008 0.02785 -0.05565 186 4ZZ -0.02407 0.02555 -0.03890 0.02714 0.05013 187 4XY -0.04922 -0.00478 0.04094 -0.03534 -0.03435 188 4XZ -0.01638 -0.09892 -0.05317 -0.03887 -0.03910 189 4YZ -0.01226 -0.05386 0.00803 0.02300 0.00476 116 117 118 119 120 V V V V V Eigenvalues -- 1.28998 1.31428 1.32936 1.39989 1.41503 1 1 C 1S 0.00270 -0.00524 0.01338 0.00487 -0.00688 2 2S 0.03614 0.26616 0.15254 0.06340 0.12593 3 2PX -0.03052 -0.07829 0.00742 -0.02822 0.19215 4 2PY -0.00664 0.11137 0.03438 0.01705 0.01384 5 2PZ -0.04655 0.05490 0.02067 -0.03416 0.07725 6 3S 0.03550 -0.98374 -0.49644 -0.11550 -2.03371 7 3PX 0.01833 0.94143 -0.21955 0.51215 -0.42051 8 3PY -0.15639 -0.18392 0.03376 -0.40222 0.52294 9 3PZ 0.85846 -0.42667 0.16368 0.50351 -1.92289 10 4XX -0.03151 -0.01549 0.02081 -0.18120 0.09070 11 4YY 0.02101 0.00187 -0.06973 0.17008 -0.03993 12 4ZZ 0.03072 -0.01245 0.03482 0.01997 -0.10292 13 4XY 0.01316 -0.04321 -0.06414 -0.11987 0.06575 14 4XZ 0.02545 -0.02113 -0.02056 -0.05695 0.04072 15 4YZ -0.07042 -0.04568 0.09543 0.10126 -0.21606 16 2 H 1S 0.23820 -0.03785 0.16172 0.15255 -0.25633 17 2S 0.29036 0.01424 0.04443 0.21538 -0.48499 18 3 C 1S -0.03110 -0.02930 0.00908 -0.00353 -0.04953 19 2S -0.67199 -0.56289 0.32325 0.03821 -0.90297 20 2PX 0.04537 -0.00417 0.09301 -0.00732 -0.07044 21 2PY -0.18849 -0.05199 0.03624 -0.05438 0.12233 22 2PZ -0.03646 0.05309 0.07033 0.06912 0.02597 23 3S 1.59325 2.60336 -0.33559 0.50629 5.14156 24 3PX -1.10935 0.28498 -0.31194 -0.09240 2.23177 25 3PY 1.06380 0.21331 0.00236 0.16942 -1.04385 26 3PZ -0.11301 -0.12688 -0.20130 -0.53751 2.77060 27 4XX -0.11217 -0.03880 0.07484 0.10898 -0.15337 28 4YY 0.05959 -0.00885 -0.14623 -0.06644 0.11373 29 4ZZ -0.01018 -0.01269 0.05376 -0.02261 0.01070 30 4XY 0.04925 0.01289 0.05169 0.19404 -0.16027 31 4XZ -0.04920 -0.04463 -0.02239 -0.00905 -0.02012 32 4YZ -0.00794 -0.00974 0.00629 -0.10963 -0.02342 33 4 H 1S -0.44678 -0.19718 -0.05020 -0.14882 0.38542 34 2S -0.73822 -0.31041 -0.06923 -0.15490 0.72769 35 5 C 1S 0.03110 0.02930 0.00908 -0.00353 0.04953 36 2S 0.67199 0.56289 0.32325 0.03821 0.90297 37 2PX -0.04537 0.00417 0.09301 -0.00732 0.07044 38 2PY 0.18849 0.05199 0.03624 -0.05438 -0.12233 39 2PZ -0.03646 0.05309 -0.07033 -0.06912 0.02597 40 3S -1.59325 -2.60336 -0.33559 0.50629 -5.14156 41 3PX 1.10935 -0.28498 -0.31194 -0.09240 -2.23177 42 3PY -1.06380 -0.21331 0.00236 0.16942 1.04385 43 3PZ -0.11301 -0.12688 0.20130 0.53751 2.77060 44 4XX 0.11217 0.03880 0.07484 0.10898 0.15337 45 4YY -0.05959 0.00885 -0.14623 -0.06644 -0.11373 46 4ZZ 0.01018 0.01269 0.05376 -0.02261 -0.01070 47 4XY -0.04925 -0.01289 0.05169 0.19404 0.16027 48 4XZ -0.04920 -0.04463 0.02239 0.00905 -0.02012 49 4YZ -0.00794 -0.00974 -0.00629 0.10963 -0.02342 50 6 H 1S 0.44678 0.19718 -0.05020 -0.14882 -0.38542 51 2S 0.73822 0.31041 -0.06923 -0.15490 -0.72769 52 7 C 1S -0.00270 0.00524 0.01338 0.00487 0.00688 53 2S -0.03614 -0.26616 0.15254 0.06340 -0.12593 54 2PX 0.03052 0.07829 0.00742 -0.02822 -0.19215 55 2PY 0.00664 -0.11137 0.03438 0.01705 -0.01384 56 2PZ -0.04655 0.05490 -0.02067 0.03416 0.07725 57 3S -0.03550 0.98374 -0.49644 -0.11550 2.03371 58 3PX -0.01833 -0.94143 -0.21955 0.51215 0.42051 59 3PY 0.15639 0.18392 0.03376 -0.40222 -0.52294 60 3PZ 0.85846 -0.42667 -0.16368 -0.50351 -1.92289 61 4XX 0.03151 0.01549 0.02081 -0.18120 -0.09070 62 4YY -0.02101 -0.00187 -0.06973 0.17008 0.03993 63 4ZZ -0.03072 0.01245 0.03482 0.01997 0.10292 64 4XY -0.01316 0.04321 -0.06414 -0.11987 -0.06575 65 4XZ 0.02545 -0.02113 0.02056 0.05695 0.04072 66 4YZ -0.07042 -0.04568 -0.09543 -0.10126 -0.21606 67 8 H 1S -0.23820 0.03785 0.16172 0.15255 0.25633 68 2S -0.29036 -0.01424 0.04443 0.21538 0.48499 69 9 C 1S 0.00225 0.01044 -0.02367 0.01801 0.01164 70 2S 0.15586 0.22439 -0.47482 0.19952 0.13361 71 2PX -0.13743 -0.03613 0.06034 0.09414 0.16672 72 2PY -0.01317 -0.05942 -0.04660 0.11351 0.05487 73 2PZ 0.01830 -0.01177 0.04038 -0.04613 -0.00472 74 3S 0.07775 -0.78794 0.98333 -0.80021 -1.66473 75 3PX 0.32085 0.25762 -0.20543 -0.07681 -0.34453 76 3PY 0.33829 0.60585 0.12068 -0.40287 -1.03484 77 3PZ -0.33844 0.55967 0.15473 -0.11251 0.09470 78 4XX -0.04469 -0.04370 -0.05752 0.12907 0.07451 79 4YY 0.05243 0.05332 0.02882 -0.14506 -0.08977 80 4ZZ 0.01896 0.00325 -0.02687 0.03313 0.00988 81 4XY 0.02045 0.01888 0.06607 0.05455 0.08538 82 4XZ -0.01572 -0.00531 -0.02215 -0.16985 -0.04778 83 4YZ 0.03377 -0.02301 0.08173 -0.06334 -0.02820 84 10 H 1S -0.02906 -0.07108 -0.08837 0.10198 0.19930 85 2S -0.03021 0.04824 -0.03604 0.18957 0.32906 86 11 H 1S 0.08375 0.14740 -0.10327 0.09530 -0.10442 87 2S 0.22106 0.20855 -0.16661 -0.15188 -0.24700 88 12 C 1S -0.00225 -0.01044 -0.02367 0.01801 -0.01164 89 2S -0.15586 -0.22439 -0.47482 0.19952 -0.13361 90 2PX 0.13743 0.03613 0.06034 0.09414 -0.16672 91 2PY 0.01317 0.05942 -0.04660 0.11351 -0.05487 92 2PZ 0.01830 -0.01177 -0.04038 0.04613 -0.00472 93 3S -0.07775 0.78794 0.98333 -0.80021 1.66473 94 3PX -0.32085 -0.25762 -0.20543 -0.07681 0.34453 95 3PY -0.33829 -0.60585 0.12068 -0.40287 1.03484 96 3PZ -0.33844 0.55967 -0.15473 0.11251 0.09470 97 4XX 0.04469 0.04370 -0.05752 0.12907 -0.07451 98 4YY -0.05243 -0.05332 0.02882 -0.14506 0.08977 99 4ZZ -0.01896 -0.00325 -0.02687 0.03313 -0.00988 100 4XY -0.02045 -0.01888 0.06607 0.05455 -0.08538 101 4XZ -0.01572 -0.00531 0.02215 0.16985 -0.04778 102 4YZ 0.03377 -0.02301 -0.08173 0.06334 -0.02820 103 13 H 1S 0.02906 0.07108 -0.08837 0.10198 -0.19930 104 2S 0.03021 -0.04824 -0.03604 0.18957 -0.32906 105 14 H 1S -0.08375 -0.14740 -0.10327 0.09530 0.10442 106 2S -0.22106 -0.20855 -0.16661 -0.15188 0.24700 107 15 C 1S 0.00000 0.00000 -0.02264 -0.01887 0.00000 108 2S 0.00000 0.00000 -0.45116 -0.20937 0.00000 109 2PX 0.00000 0.00000 -0.00366 -0.00149 0.00000 110 2PY 0.00000 0.00000 -0.11655 -0.01177 0.00000 111 2PZ 0.06360 -0.20265 0.00000 0.00000 0.01393 112 3S 0.00000 0.00000 1.47836 0.84469 0.00000 113 3PX 0.00000 0.00000 0.37009 0.17767 0.00000 114 3PY 0.00000 0.00000 0.16292 -0.00620 0.00000 115 3PZ 0.55684 -1.21884 0.00000 0.00000 0.18478 116 4XX 0.00000 0.00000 0.03110 0.03376 0.00000 117 4YY 0.00000 0.00000 -0.23579 0.00798 0.00000 118 4ZZ 0.00000 0.00000 0.17140 -0.04024 0.00000 119 4XY 0.00000 0.00000 0.13738 -0.10838 0.00000 120 4XZ 0.13820 -0.15938 0.00000 0.00000 0.02525 121 4YZ -0.03163 0.13712 0.00000 0.00000 -0.02979 122 16 C 1S -0.02563 0.00949 -0.00970 -0.00083 -0.01112 123 2S -0.35197 -0.21887 -0.22774 -0.05530 -0.43054 124 2PX 0.11169 0.13215 0.11008 -0.07885 0.05166 125 2PY -0.03976 0.04210 0.06777 0.08541 0.15582 126 2PZ -0.01682 0.00709 -0.03191 -0.04338 -0.06701 127 3S 1.89528 0.81288 0.30309 0.12143 1.17141 128 3PX -0.67593 -1.35908 -0.26603 0.21977 -0.27972 129 3PY 0.59001 0.81727 0.07472 -0.22849 -0.18356 130 3PZ -1.30825 0.55947 0.00446 0.15256 -0.37577 131 4XX 0.09125 -0.00586 0.08744 -0.24573 -0.08028 132 4YY -0.12572 0.07860 -0.15454 0.20377 0.06912 133 4ZZ 0.01035 -0.00528 0.00760 0.02279 0.01300 134 4XY 0.04614 -0.02107 0.11896 0.01122 0.06151 135 4XZ -0.00475 0.00068 0.02414 0.07458 -0.00718 136 4YZ -0.02493 0.01102 0.24773 0.05588 -0.02237 137 17 C 1S 0.02563 -0.00949 -0.00970 -0.00083 0.01112 138 2S 0.35197 0.21887 -0.22774 -0.05530 0.43054 139 2PX -0.11169 -0.13215 0.11008 -0.07885 -0.05166 140 2PY 0.03976 -0.04210 0.06777 0.08541 -0.15582 141 2PZ -0.01682 0.00709 0.03191 0.04338 -0.06701 142 3S -1.89528 -0.81288 0.30309 0.12143 -1.17141 143 3PX 0.67593 1.35908 -0.26603 0.21977 0.27972 144 3PY -0.59001 -0.81727 0.07472 -0.22849 0.18356 145 3PZ -1.30825 0.55947 -0.00446 -0.15256 -0.37577 146 4XX -0.09125 0.00586 0.08744 -0.24573 0.08028 147 4YY 0.12572 -0.07860 -0.15454 0.20377 -0.06912 148 4ZZ -0.01035 0.00528 0.00760 0.02279 -0.01300 149 4XY -0.04614 0.02107 0.11896 0.01122 -0.06151 150 4XZ -0.00475 0.00068 -0.02414 -0.07458 -0.00718 151 4YZ -0.02493 0.01102 -0.24773 -0.05588 -0.02237 152 18 H 1S 0.00000 0.00000 -0.15804 -0.12191 0.00000 153 2S 0.00000 0.00000 -0.42790 -0.09775 0.00000 154 19 H 1S 0.19089 0.11377 0.10661 -0.01370 0.02711 155 2S 0.28810 0.20286 0.01909 -0.17492 0.02177 156 20 H 1S -0.19089 -0.11377 0.10661 -0.01370 -0.02711 157 2S -0.28810 -0.20286 0.01909 -0.17492 -0.02177 158 21 H 1S 0.00000 0.00000 -0.00081 -0.07499 0.00000 159 2S 0.00000 0.00000 -0.13075 -0.10647 0.00000 160 22 O 1S -0.01589 0.00312 0.02312 0.00413 -0.00570 161 2S -0.08229 0.05056 0.16088 0.03005 -0.03196 162 2PX -0.07412 -0.22286 0.06897 0.01153 0.00967 163 2PY -0.29872 0.40014 0.13404 0.09170 -0.05714 164 2PZ -0.01166 0.20426 -0.03473 -0.00218 -0.00029 165 3S 0.80771 0.25459 -0.83259 -0.12506 0.28183 166 3PX 0.05085 0.70354 -0.10799 -0.09041 -0.02523 167 3PY 0.54410 -1.41872 -0.30890 -0.27686 0.10538 168 3PZ 0.26578 -0.56905 -0.09557 -0.04468 0.07862 169 4XX 0.03112 -0.08092 0.14075 0.16725 -0.06206 170 4YY -0.09919 0.02045 0.20357 -0.15973 0.04819 171 4ZZ -0.03578 0.10538 -0.14814 0.01979 -0.02453 172 4XY -0.09980 -0.01093 0.03854 -0.05979 -0.01877 173 4XZ -0.03437 0.00580 -0.09225 0.11407 -0.03448 174 4YZ -0.07219 0.05384 0.10628 0.07789 -0.06250 175 23 O 1S 0.01589 -0.00312 0.02312 0.00413 0.00570 176 2S 0.08229 -0.05056 0.16088 0.03005 0.03196 177 2PX 0.07412 0.22286 0.06897 0.01153 -0.00967 178 2PY 0.29872 -0.40014 0.13404 0.09170 0.05714 179 2PZ -0.01166 0.20426 0.03473 0.00218 -0.00029 180 3S -0.80771 -0.25459 -0.83259 -0.12506 -0.28183 181 3PX -0.05085 -0.70354 -0.10799 -0.09041 0.02523 182 3PY -0.54410 1.41872 -0.30890 -0.27686 -0.10538 183 3PZ 0.26578 -0.56905 0.09557 0.04468 0.07862 184 4XX -0.03112 0.08092 0.14075 0.16725 0.06206 185 4YY 0.09919 -0.02045 0.20357 -0.15973 -0.04819 186 4ZZ 0.03578 -0.10538 -0.14814 0.01979 0.02453 187 4XY 0.09980 0.01093 0.03854 -0.05979 0.01877 188 4XZ -0.03437 0.00580 0.09225 -0.11407 -0.03448 189 4YZ -0.07219 0.05384 -0.10628 -0.07789 -0.06250 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48671 1.53313 1.56400 1 1 C 1S -0.01081 -0.04231 -0.00030 -0.01461 0.02194 2 2S -0.09086 -0.48605 0.14069 -0.06220 0.41666 3 2PX -0.06343 -0.06739 0.02471 -0.01700 0.04960 4 2PY -0.03344 -0.06889 0.13450 -0.03964 0.07295 5 2PZ -0.08531 0.04517 -0.02379 0.03546 0.06150 6 3S 0.16459 1.73958 0.22104 0.14486 -1.51310 7 3PX 0.42346 0.09757 -0.35641 -0.51669 -0.25067 8 3PY -0.13924 -0.09176 -0.04157 0.67315 0.29109 9 3PZ 0.35125 -0.33639 0.46087 -0.53997 -0.83658 10 4XX -0.14015 0.07059 0.06690 0.01349 -0.00659 11 4YY 0.04856 -0.13952 -0.10990 -0.02552 -0.00805 12 4ZZ 0.08148 0.01963 0.02662 -0.00026 -0.01448 13 4XY -0.10013 -0.10614 0.06122 0.05447 -0.08745 14 4XZ -0.01119 0.16329 -0.02035 -0.03374 -0.07281 15 4YZ 0.13857 0.18336 -0.12820 0.03935 -0.08348 16 2 H 1S -0.02412 -0.24029 0.04451 -0.18984 -0.06562 17 2S 0.15815 -0.32290 0.17336 -0.22275 -0.12634 18 3 C 1S -0.00270 0.00162 0.00073 0.00375 -0.00231 19 2S -0.00595 -0.17449 0.16659 -0.13246 0.11596 20 2PX -0.03111 -0.13652 0.06154 -0.19849 0.01853 21 2PY -0.07807 0.07067 0.03927 -0.04428 0.05909 22 2PZ 0.04393 -0.08793 0.00473 -0.07029 0.02250 23 3S 0.38448 -0.40513 -0.87245 -0.51741 0.51771 24 3PX -0.14996 0.20465 -0.86955 0.27026 0.38958 25 3PY 0.17699 -0.07238 0.38831 -0.20611 -0.36453 26 3PZ -0.41694 0.51516 -0.28338 0.59077 0.27697 27 4XX 0.14461 0.02632 -0.04310 0.18471 0.05830 28 4YY -0.14190 -0.03448 0.01584 -0.09002 -0.08215 29 4ZZ 0.01130 0.00713 0.00376 -0.06488 -0.00015 30 4XY 0.18510 0.06324 -0.10536 0.04759 -0.03157 31 4XZ 0.05616 -0.00902 -0.02364 0.26782 -0.01022 32 4YZ -0.04867 -0.24113 0.02030 0.40931 -0.02203 33 4 H 1S -0.17125 0.07841 -0.16809 0.07804 0.04498 34 2S -0.16453 0.23279 -0.28792 0.28731 0.17425 35 5 C 1S -0.00270 0.00162 -0.00073 0.00375 0.00231 36 2S -0.00595 -0.17449 -0.16659 -0.13246 -0.11596 37 2PX -0.03111 -0.13652 -0.06154 -0.19849 -0.01853 38 2PY -0.07807 0.07067 -0.03927 -0.04428 -0.05909 39 2PZ -0.04393 0.08793 0.00473 0.07029 0.02250 40 3S 0.38448 -0.40513 0.87245 -0.51741 -0.51771 41 3PX -0.14996 0.20465 0.86955 0.27026 -0.38958 42 3PY 0.17699 -0.07238 -0.38831 -0.20611 0.36453 43 3PZ 0.41694 -0.51516 -0.28338 -0.59077 0.27697 44 4XX 0.14461 0.02632 0.04310 0.18471 -0.05830 45 4YY -0.14190 -0.03448 -0.01584 -0.09002 0.08215 46 4ZZ 0.01130 0.00713 -0.00376 -0.06488 0.00015 47 4XY 0.18510 0.06324 0.10536 0.04759 0.03157 48 4XZ -0.05616 0.00902 -0.02364 -0.26782 -0.01022 49 4YZ 0.04867 0.24113 0.02030 -0.40931 -0.02203 50 6 H 1S -0.17125 0.07841 0.16809 0.07804 -0.04498 51 2S -0.16453 0.23279 0.28792 0.28731 -0.17425 52 7 C 1S -0.01081 -0.04231 0.00030 -0.01461 -0.02194 53 2S -0.09086 -0.48605 -0.14069 -0.06220 -0.41666 54 2PX -0.06343 -0.06739 -0.02471 -0.01700 -0.04960 55 2PY -0.03344 -0.06889 -0.13450 -0.03964 -0.07295 56 2PZ 0.08531 -0.04517 -0.02379 -0.03546 0.06150 57 3S 0.16459 1.73958 -0.22104 0.14486 1.51310 58 3PX 0.42346 0.09757 0.35641 -0.51669 0.25067 59 3PY -0.13924 -0.09176 0.04157 0.67315 -0.29109 60 3PZ -0.35125 0.33639 0.46087 0.53997 -0.83658 61 4XX -0.14015 0.07059 -0.06690 0.01349 0.00659 62 4YY 0.04856 -0.13952 0.10990 -0.02552 0.00805 63 4ZZ 0.08148 0.01963 -0.02662 -0.00026 0.01448 64 4XY -0.10013 -0.10614 -0.06122 0.05447 0.08745 65 4XZ 0.01119 -0.16329 -0.02035 0.03374 -0.07281 66 4YZ -0.13857 -0.18336 -0.12820 -0.03935 -0.08348 67 8 H 1S -0.02412 -0.24029 -0.04451 -0.18984 0.06562 68 2S 0.15815 -0.32290 -0.17336 -0.22275 0.12634 69 9 C 1S 0.00352 0.03314 0.01577 -0.01336 0.03623 70 2S -0.11469 0.38845 0.20413 -0.17966 0.45631 71 2PX 0.07001 -0.03217 -0.05648 -0.09618 -0.00776 72 2PY -0.07356 -0.02903 -0.01033 0.04528 -0.07830 73 2PZ 0.04552 -0.03214 0.00603 0.05143 0.04419 74 3S -0.30160 -1.21816 -0.52120 0.88484 -2.30663 75 3PX -0.04686 0.26532 0.23766 -0.04797 0.35546 76 3PY -0.07055 -0.05374 0.12660 0.23105 0.02680 77 3PZ -0.16043 -0.32891 -0.15357 0.14686 0.25808 78 4XX 0.05482 -0.19892 -0.00880 -0.05595 -0.03925 79 4YY -0.05397 0.20155 0.01901 -0.00392 0.06814 80 4ZZ 0.00681 0.03586 0.01411 0.05404 -0.00589 81 4XY 0.03514 -0.03491 0.02774 0.13540 0.05158 82 4XZ -0.06338 0.19534 -0.03712 -0.05821 0.03348 83 4YZ -0.08466 0.17026 0.01873 0.15773 -0.02868 84 10 H 1S 0.02555 0.12219 0.02468 -0.05448 0.07929 85 2S 0.06269 0.09192 -0.00490 -0.14051 0.19872 86 11 H 1S -0.02720 0.16914 0.10068 -0.00142 0.13343 87 2S 0.02034 0.16215 0.18077 -0.01087 0.27918 88 12 C 1S 0.00352 0.03314 -0.01577 -0.01336 -0.03623 89 2S -0.11469 0.38845 -0.20413 -0.17966 -0.45631 90 2PX 0.07001 -0.03217 0.05648 -0.09618 0.00776 91 2PY -0.07356 -0.02903 0.01033 0.04528 0.07830 92 2PZ -0.04552 0.03214 0.00603 -0.05143 0.04419 93 3S -0.30160 -1.21816 0.52120 0.88484 2.30663 94 3PX -0.04686 0.26532 -0.23766 -0.04797 -0.35546 95 3PY -0.07055 -0.05374 -0.12660 0.23105 -0.02680 96 3PZ 0.16043 0.32891 -0.15357 -0.14686 0.25808 97 4XX 0.05482 -0.19892 0.00880 -0.05595 0.03925 98 4YY -0.05397 0.20155 -0.01901 -0.00392 -0.06814 99 4ZZ 0.00681 0.03586 -0.01411 0.05404 0.00589 100 4XY 0.03514 -0.03491 -0.02774 0.13540 -0.05158 101 4XZ 0.06338 -0.19534 -0.03712 0.05821 0.03348 102 4YZ 0.08466 -0.17026 0.01873 -0.15773 -0.02868 103 13 H 1S 0.02555 0.12219 -0.02468 -0.05448 -0.07929 104 2S 0.06269 0.09192 0.00490 -0.14051 -0.19872 105 14 H 1S -0.02720 0.16914 -0.10068 -0.00142 -0.13343 106 2S 0.02034 0.16215 -0.18077 -0.01087 -0.27918 107 15 C 1S -0.01052 -0.02738 0.00000 -0.02247 0.00000 108 2S -0.19060 -0.35430 0.00000 -0.27295 0.00000 109 2PX 0.03037 0.03280 0.00000 0.03926 0.00000 110 2PY 0.00545 -0.03572 0.00000 -0.02009 0.00000 111 2PZ 0.00000 0.00000 0.11155 0.00000 0.10505 112 3S 0.72401 1.57286 0.00000 1.26132 0.00000 113 3PX -0.30829 -0.08602 0.00000 -0.16488 0.00000 114 3PY -0.29732 -0.24151 0.00000 -0.27753 0.00000 115 3PZ 0.00000 0.00000 0.38333 0.00000 0.20264 116 4XX -0.08913 -0.02027 0.00000 -0.01480 0.00000 117 4YY 0.03052 -0.01189 0.00000 0.00900 0.00000 118 4ZZ 0.05465 0.04020 0.00000 0.01872 0.00000 119 4XY 0.06496 -0.01299 0.00000 -0.01880 0.00000 120 4XZ 0.00000 0.00000 -0.45727 0.00000 0.21592 121 4YZ 0.00000 0.00000 -0.23509 0.00000 0.06810 122 16 C 1S 0.00940 0.01923 -0.00280 0.01316 0.01257 123 2S 0.16084 0.27589 -0.12810 0.33376 -0.03088 124 2PX -0.07025 -0.06902 0.05208 -0.06969 -0.04362 125 2PY -0.10339 -0.06926 0.01694 -0.10648 0.04723 126 2PZ -0.01876 -0.00381 -0.04242 0.03989 -0.00232 127 3S -0.41485 -0.81532 1.20976 -0.77921 0.89360 128 3PX 0.12803 0.24055 -0.70328 0.15197 -0.30010 129 3PY 0.04828 -0.02193 0.33487 0.07995 1.05645 130 3PZ -0.07512 -0.27847 -0.99037 -0.31493 0.25636 131 4XX 0.12274 -0.08196 0.08175 -0.09642 0.08961 132 4YY -0.18095 0.01186 -0.06941 0.01372 -0.00223 133 4ZZ 0.04358 0.05875 0.01657 0.05108 -0.00542 134 4XY -0.09082 0.02209 0.01314 -0.01928 -0.01456 135 4XZ -0.20767 0.03234 0.03883 0.04748 -0.03626 136 4YZ -0.25755 -0.01938 0.04610 -0.00806 -0.00906 137 17 C 1S 0.00940 0.01923 0.00280 0.01316 -0.01257 138 2S 0.16084 0.27589 0.12810 0.33376 0.03088 139 2PX -0.07025 -0.06902 -0.05208 -0.06969 0.04362 140 2PY -0.10339 -0.06926 -0.01694 -0.10648 -0.04723 141 2PZ 0.01876 0.00381 -0.04242 -0.03989 -0.00232 142 3S -0.41485 -0.81532 -1.20976 -0.77921 -0.89360 143 3PX 0.12803 0.24055 0.70328 0.15197 0.30010 144 3PY 0.04828 -0.02193 -0.33487 0.07995 -1.05645 145 3PZ 0.07512 0.27847 -0.99037 0.31493 0.25636 146 4XX 0.12274 -0.08196 -0.08175 -0.09642 -0.08961 147 4YY -0.18095 0.01186 0.06941 0.01372 0.00223 148 4ZZ 0.04358 0.05875 -0.01657 0.05108 0.00542 149 4XY -0.09082 0.02209 -0.01314 -0.01928 0.01456 150 4XZ 0.20767 -0.03234 0.03883 -0.04748 -0.03626 151 4YZ 0.25755 0.01938 0.04610 0.00806 -0.00906 152 18 H 1S 0.02376 -0.11264 0.00000 -0.07462 0.00000 153 2S 0.02666 -0.10826 0.00000 -0.02882 0.00000 154 19 H 1S 0.06385 0.13125 0.18105 0.10264 -0.01976 155 2S -0.01689 0.03524 0.29861 0.14024 -0.07202 156 20 H 1S 0.06385 0.13125 -0.18105 0.10264 0.01976 157 2S -0.01689 0.03524 -0.29861 0.14024 0.07202 158 21 H 1S -0.08119 -0.15993 0.00000 -0.15874 0.00000 159 2S -0.17394 -0.25742 0.00000 -0.22700 0.00000 160 22 O 1S -0.00035 0.00209 -0.02347 0.00648 -0.05015 161 2S 0.02719 0.05460 -0.35218 0.12001 -0.92067 162 2PX -0.10088 -0.06325 0.09477 -0.06289 -0.11092 163 2PY -0.00326 0.07254 -0.02432 0.02800 0.09152 164 2PZ 0.02785 0.06624 -0.11382 0.04324 -0.14998 165 3S -0.09078 -0.14602 1.13608 -0.31219 2.50771 166 3PX 0.37407 0.27390 -0.29441 0.23740 0.52218 167 3PY -0.10232 -0.45871 0.01284 -0.28629 -0.39456 168 3PZ -0.13804 -0.28388 0.45161 -0.26365 0.50047 169 4XX -0.18456 0.07026 -0.08327 0.08717 0.02110 170 4YY 0.16964 -0.02409 -0.02115 -0.02795 -0.35081 171 4ZZ 0.02401 -0.00744 -0.17668 0.02932 -0.34547 172 4XY 0.04291 -0.02506 0.15594 -0.04488 0.13233 173 4XZ -0.10330 0.01749 0.29786 0.03488 -0.18484 174 4YZ -0.06183 0.05499 0.10300 0.04256 -0.03625 175 23 O 1S -0.00035 0.00209 0.02347 0.00648 0.05015 176 2S 0.02719 0.05460 0.35218 0.12001 0.92067 177 2PX -0.10088 -0.06325 -0.09477 -0.06289 0.11092 178 2PY -0.00326 0.07254 0.02432 0.02800 -0.09152 179 2PZ -0.02785 -0.06624 -0.11382 -0.04324 -0.14998 180 3S -0.09078 -0.14602 -1.13608 -0.31219 -2.50771 181 3PX 0.37407 0.27390 0.29441 0.23740 -0.52218 182 3PY -0.10232 -0.45871 -0.01284 -0.28629 0.39456 183 3PZ 0.13804 0.28388 0.45161 0.26365 0.50047 184 4XX -0.18456 0.07026 0.08327 0.08717 -0.02110 185 4YY 0.16964 -0.02409 0.02115 -0.02795 0.35081 186 4ZZ 0.02401 -0.00744 0.17668 0.02932 0.34547 187 4XY 0.04291 -0.02506 -0.15594 -0.04488 -0.13233 188 4XZ 0.10330 -0.01749 0.29786 -0.03488 -0.18484 189 4YZ 0.06183 -0.05499 0.10300 -0.04256 -0.03625 126 127 128 129 130 V V V V V Eigenvalues -- 1.58412 1.62898 1.64408 1.67975 1.73246 1 1 C 1S -0.05600 -0.00149 -0.03656 0.02160 -0.01405 2 2S -0.71923 0.05963 -0.54486 0.14624 -0.12232 3 2PX -0.08751 0.10286 -0.06340 -0.00048 0.03760 4 2PY -0.06373 -0.06380 -0.03481 0.07052 -0.00258 5 2PZ 0.01489 0.02048 0.01494 -0.02113 -0.09586 6 3S 2.36924 -1.38504 3.02875 -0.58693 0.45495 7 3PX 0.79602 0.09244 0.02281 -0.20432 0.02629 8 3PY 0.06861 0.14271 0.02352 0.08776 -0.07121 9 3PZ -0.03146 -1.04023 0.96431 0.45621 0.74411 10 4XX -0.07262 -0.14079 0.16994 0.09677 -0.03436 11 4YY 0.09342 0.13616 -0.09541 0.02999 0.01169 12 4ZZ -0.07411 -0.01161 -0.06451 -0.09215 0.01317 13 4XY 0.06437 -0.16384 0.22862 0.04361 0.05371 14 4XZ -0.11109 0.04834 0.01790 0.06228 -0.16048 15 4YZ -0.16168 0.11947 -0.11190 -0.02552 0.08322 16 2 H 1S -0.29104 -0.08852 -0.05406 0.24713 0.06026 17 2S -0.27495 -0.25822 0.03604 0.26000 0.32723 18 3 C 1S -0.00060 -0.02159 0.02048 0.00959 -0.00547 19 2S 0.04579 -0.48675 0.38932 0.08350 -0.06782 20 2PX 0.00600 -0.11270 0.08269 0.04944 -0.11188 21 2PY 0.03392 0.00536 0.01783 0.04106 0.06339 22 2PZ 0.00407 -0.02633 0.00995 0.02515 0.09800 23 3S -0.09938 2.72249 -2.47003 -0.21958 0.02433 24 3PX -0.21765 1.93311 -1.67366 -0.14644 -0.17823 25 3PY -0.00480 -0.85698 0.57648 -0.06389 0.08473 26 3PZ -0.06273 1.27715 -0.54016 -0.09891 -0.34399 27 4XX -0.05568 0.05235 -0.12346 -0.19004 0.04829 28 4YY 0.01880 -0.01237 0.10250 0.12553 0.09063 29 4ZZ 0.03278 -0.00943 0.01716 0.06427 -0.12717 30 4XY -0.10112 0.14824 -0.17420 -0.11081 -0.20233 31 4XZ 0.02187 0.03327 -0.02884 -0.09153 -0.02986 32 4YZ -0.03345 -0.07335 0.08492 -0.01838 -0.08632 33 4 H 1S -0.06985 0.32723 -0.15579 0.06299 -0.20929 34 2S -0.06489 0.66254 -0.41819 -0.04251 -0.09362 35 5 C 1S -0.00060 0.02159 -0.02048 0.00959 -0.00547 36 2S 0.04579 0.48675 -0.38932 0.08350 -0.06782 37 2PX 0.00600 0.11270 -0.08269 0.04944 -0.11188 38 2PY 0.03392 -0.00536 -0.01783 0.04106 0.06339 39 2PZ -0.00407 -0.02633 0.00995 -0.02515 -0.09800 40 3S -0.09938 -2.72249 2.47003 -0.21958 0.02433 41 3PX -0.21765 -1.93311 1.67366 -0.14644 -0.17823 42 3PY -0.00480 0.85698 -0.57648 -0.06389 0.08473 43 3PZ 0.06273 1.27715 -0.54016 0.09891 0.34399 44 4XX -0.05568 -0.05235 0.12346 -0.19004 0.04829 45 4YY 0.01880 0.01237 -0.10250 0.12553 0.09063 46 4ZZ 0.03278 0.00943 -0.01716 0.06427 -0.12717 47 4XY -0.10112 -0.14824 0.17420 -0.11081 -0.20233 48 4XZ -0.02187 0.03327 -0.02884 0.09153 0.02986 49 4YZ 0.03345 -0.07335 0.08492 0.01838 0.08632 50 6 H 1S -0.06985 -0.32723 0.15579 0.06299 -0.20929 51 2S -0.06489 -0.66254 0.41819 -0.04251 -0.09362 52 7 C 1S -0.05600 0.00149 0.03656 0.02160 -0.01405 53 2S -0.71923 -0.05963 0.54486 0.14624 -0.12232 54 2PX -0.08751 -0.10286 0.06340 -0.00048 0.03760 55 2PY -0.06373 0.06380 0.03481 0.07052 -0.00258 56 2PZ -0.01489 0.02048 0.01494 0.02113 0.09586 57 3S 2.36924 1.38504 -3.02875 -0.58693 0.45495 58 3PX 0.79602 -0.09244 -0.02281 -0.20432 0.02629 59 3PY 0.06861 -0.14271 -0.02352 0.08776 -0.07121 60 3PZ 0.03146 -1.04023 0.96431 -0.45621 -0.74411 61 4XX -0.07262 0.14079 -0.16994 0.09677 -0.03436 62 4YY 0.09342 -0.13616 0.09541 0.02999 0.01169 63 4ZZ -0.07411 0.01161 0.06451 -0.09215 0.01317 64 4XY 0.06437 0.16384 -0.22862 0.04361 0.05371 65 4XZ 0.11109 0.04834 0.01790 -0.06228 0.16048 66 4YZ 0.16168 0.11947 -0.11190 0.02552 -0.08322 67 8 H 1S -0.29104 0.08852 0.05406 0.24713 0.06026 68 2S -0.27495 0.25822 -0.03604 0.26000 0.32723 69 9 C 1S 0.02932 -0.01381 -0.03126 -0.01085 0.01264 70 2S 0.34057 -0.17132 -0.39363 -0.13473 0.14425 71 2PX 0.01443 0.08037 -0.02479 -0.02396 -0.07939 72 2PY -0.06271 0.00324 0.01368 0.00122 0.05946 73 2PZ -0.00891 0.01624 -0.02861 -0.06722 0.04611 74 3S -1.52520 -0.04158 2.13386 0.56186 -0.49548 75 3PX 0.20576 -0.32642 -0.07618 -0.02785 0.27862 76 3PY -0.34022 -0.52582 0.51543 0.03124 -0.18386 77 3PZ -0.44501 0.04201 -0.31586 0.34556 -0.00052 78 4XX 0.14080 0.01802 0.00710 0.02353 -0.11004 79 4YY -0.11338 -0.01158 -0.02938 -0.00062 -0.07466 80 4ZZ 0.00911 -0.01785 0.01855 -0.03724 0.19555 81 4XY -0.04410 0.03696 -0.03747 0.11653 0.20822 82 4XZ -0.02309 0.05949 -0.10126 -0.19868 -0.05975 83 4YZ -0.23737 -0.01244 0.01324 0.14294 0.13317 84 10 H 1S 0.14525 0.03887 -0.18399 -0.00303 0.05814 85 2S 0.06355 0.12573 -0.15296 -0.12011 -0.08445 86 11 H 1S 0.06025 -0.18504 -0.02851 -0.06304 0.06074 87 2S 0.16023 -0.21092 -0.02986 -0.07903 0.02387 88 12 C 1S 0.02932 0.01381 0.03126 -0.01085 0.01264 89 2S 0.34057 0.17132 0.39363 -0.13473 0.14425 90 2PX 0.01443 -0.08037 0.02479 -0.02396 -0.07939 91 2PY -0.06271 -0.00324 -0.01368 0.00122 0.05946 92 2PZ 0.00891 0.01624 -0.02861 0.06722 -0.04611 93 3S -1.52520 0.04158 -2.13386 0.56186 -0.49548 94 3PX 0.20576 0.32642 0.07618 -0.02785 0.27862 95 3PY -0.34022 0.52582 -0.51543 0.03124 -0.18386 96 3PZ 0.44501 0.04201 -0.31586 -0.34556 0.00052 97 4XX 0.14080 -0.01802 -0.00710 0.02353 -0.11004 98 4YY -0.11338 0.01158 0.02938 -0.00062 -0.07466 99 4ZZ 0.00911 0.01785 -0.01855 -0.03724 0.19555 100 4XY -0.04410 -0.03696 0.03747 0.11653 0.20822 101 4XZ 0.02309 0.05949 -0.10126 0.19868 0.05975 102 4YZ 0.23737 -0.01244 0.01324 -0.14294 -0.13317 103 13 H 1S 0.14525 -0.03887 0.18399 -0.00303 0.05814 104 2S 0.06355 -0.12573 0.15296 -0.12011 -0.08445 105 14 H 1S 0.06025 0.18504 0.02851 -0.06304 0.06074 106 2S 0.16023 0.21092 0.02986 -0.07903 0.02387 107 15 C 1S -0.04643 0.00000 0.00000 -0.03927 0.02828 108 2S -0.53514 0.00000 0.00000 -0.51800 0.45802 109 2PX 0.04868 0.00000 0.00000 0.08681 -0.00220 110 2PY -0.09180 0.00000 0.00000 -0.11902 0.03052 111 2PZ 0.00000 -0.04583 -0.14155 0.00000 0.00000 112 3S 2.74935 0.00000 0.00000 2.87758 -1.93106 113 3PX -0.07331 0.00000 0.00000 -0.25129 -0.35506 114 3PY -0.45521 0.00000 0.00000 -0.75733 0.55784 115 3PZ 0.00000 -0.22056 -0.48677 0.00000 0.00000 116 4XX -0.05336 0.00000 0.00000 -0.10383 0.13778 117 4YY -0.01607 0.00000 0.00000 -0.07953 -0.06671 118 4ZZ 0.11196 0.00000 0.00000 0.20615 -0.07569 119 4XY 0.07378 0.00000 0.00000 -0.02857 0.16597 120 4XZ 0.00000 -0.10849 0.09370 0.00000 0.00000 121 4YZ 0.00000 0.02173 0.16968 0.00000 0.00000 122 16 C 1S 0.04066 -0.00845 -0.02734 0.00902 0.01833 123 2S 0.52704 -0.22199 -0.21640 -0.04859 0.22449 124 2PX -0.01392 0.10761 -0.02679 0.00430 -0.04734 125 2PY -0.01804 0.09470 0.05089 0.00763 -0.06141 126 2PZ 0.07980 -0.01181 -0.09690 0.05755 -0.08126 127 3S -2.00432 0.73796 0.54087 -0.26940 -0.77367 128 3PX 0.23820 -0.08416 0.66870 -0.34560 0.28509 129 3PY -0.05192 -0.04262 -0.48808 0.07970 -0.16821 130 3PZ -0.96006 -0.15170 0.97661 -0.43105 -0.08364 131 4XX 0.10219 0.25187 0.09965 -0.07163 0.01777 132 4YY -0.07797 -0.23524 -0.16370 0.13946 0.05908 133 4ZZ 0.00154 -0.01018 0.00341 -0.02884 -0.03146 134 4XY 0.07980 -0.00444 -0.10579 0.15821 0.14884 135 4XZ 0.10897 -0.08457 -0.11828 -0.13202 -0.05632 136 4YZ 0.10240 0.03037 0.07163 -0.24320 -0.13858 137 17 C 1S 0.04066 0.00845 0.02734 0.00902 0.01833 138 2S 0.52704 0.22199 0.21640 -0.04859 0.22449 139 2PX -0.01392 -0.10761 0.02679 0.00430 -0.04734 140 2PY -0.01804 -0.09470 -0.05089 0.00763 -0.06141 141 2PZ -0.07980 -0.01181 -0.09690 -0.05755 0.08126 142 3S -2.00432 -0.73796 -0.54087 -0.26940 -0.77367 143 3PX 0.23820 0.08416 -0.66870 -0.34560 0.28509 144 3PY -0.05192 0.04262 0.48808 0.07970 -0.16821 145 3PZ 0.96006 -0.15170 0.97661 0.43105 0.08364 146 4XX 0.10219 -0.25187 -0.09965 -0.07163 0.01777 147 4YY -0.07797 0.23524 0.16370 0.13946 0.05908 148 4ZZ 0.00154 0.01018 -0.00341 -0.02884 -0.03146 149 4XY 0.07980 0.00444 0.10579 0.15821 0.14884 150 4XZ -0.10897 -0.08457 -0.11828 0.13202 0.05632 151 4YZ -0.10240 0.03037 0.07163 0.24320 0.13858 152 18 H 1S -0.23813 0.00000 0.00000 -0.08392 0.08221 153 2S -0.20605 0.00000 0.00000 -0.06583 0.19707 154 19 H 1S 0.27287 -0.11780 -0.34744 0.22639 0.09190 155 2S 0.37667 0.01270 -0.64725 0.30349 0.03786 156 20 H 1S 0.27287 0.11780 0.34744 0.22639 0.09190 157 2S 0.37667 -0.01270 0.64725 0.30349 0.03786 158 21 H 1S -0.25239 0.00000 0.00000 -0.26948 0.06831 159 2S -0.34882 0.00000 0.00000 -0.46006 0.09345 160 22 O 1S 0.00413 0.00372 0.00929 0.04057 -0.04798 161 2S 0.02547 0.00707 0.04951 0.59351 -0.58805 162 2PX -0.16763 -0.06126 -0.08891 -0.04744 -0.02372 163 2PY 0.15428 -0.00058 0.04814 0.00241 -0.00421 164 2PZ 0.13995 -0.03820 -0.00204 0.14682 -0.00916 165 3S -0.08024 -0.02997 -0.34910 -1.93972 2.11602 166 3PX 0.67206 0.07619 0.31512 0.34386 0.17279 167 3PY -0.89333 -0.17050 -0.36399 -0.33542 -0.07039 168 3PZ -0.64918 -0.01060 -0.26593 -0.87775 0.54074 169 4XX 0.04481 0.18973 0.14452 0.09034 0.02482 170 4YY 0.02998 -0.25991 -0.26337 0.16601 -0.14364 171 4ZZ -0.05164 0.08070 0.18169 0.18387 -0.29627 172 4XY 0.02911 -0.04049 0.00409 -0.08157 0.22985 173 4XZ -0.07747 0.23874 0.04670 0.04701 -0.02480 174 4YZ 0.03617 0.10587 0.01059 0.15154 0.00918 175 23 O 1S 0.00413 -0.00372 -0.00929 0.04057 -0.04798 176 2S 0.02547 -0.00707 -0.04951 0.59351 -0.58805 177 2PX -0.16763 0.06126 0.08891 -0.04744 -0.02372 178 2PY 0.15428 0.00058 -0.04814 0.00241 -0.00421 179 2PZ -0.13995 -0.03820 -0.00204 -0.14682 0.00916 180 3S -0.08024 0.02997 0.34910 -1.93972 2.11602 181 3PX 0.67206 -0.07619 -0.31512 0.34386 0.17279 182 3PY -0.89333 0.17050 0.36399 -0.33542 -0.07039 183 3PZ 0.64918 -0.01060 -0.26593 0.87775 -0.54074 184 4XX 0.04481 -0.18973 -0.14452 0.09034 0.02482 185 4YY 0.02998 0.25991 0.26337 0.16601 -0.14364 186 4ZZ -0.05164 -0.08070 -0.18169 0.18387 -0.29627 187 4XY 0.02911 0.04049 -0.00409 -0.08157 0.22985 188 4XZ 0.07747 0.23874 0.04670 -0.04701 0.02480 189 4YZ -0.03617 0.10587 0.01059 -0.15154 -0.00918 131 132 133 134 135 V V V V V Eigenvalues -- 1.74684 1.75979 1.79221 1.85800 1.87086 1 1 C 1S 0.02758 -0.00161 -0.00856 0.00400 0.00633 2 2S 0.50683 -0.31149 -0.28790 -0.12714 0.07774 3 2PX 0.13706 -0.19057 -0.03786 -0.05339 -0.03724 4 2PY -0.02869 0.12855 -0.01927 -0.03716 -0.05604 5 2PZ 0.13566 -0.10984 -0.10710 -0.05723 0.05501 6 3S -0.90722 0.57764 0.84762 -0.51204 -0.12393 7 3PX 0.75391 0.27242 -0.06194 0.55126 -0.11908 8 3PY -0.59697 -0.21075 -0.13607 0.30375 0.29127 9 3PZ -0.60182 0.50045 1.03556 -0.60043 0.09717 10 4XX -0.06475 0.02217 -0.02835 0.18714 0.02751 11 4YY 0.08686 -0.01744 0.03356 -0.31117 0.15380 12 4ZZ 0.02220 0.01360 0.03353 0.12840 -0.11022 13 4XY 0.03299 -0.10308 0.05333 -0.12174 0.16771 14 4XZ 0.05004 0.17128 -0.10769 0.39388 0.14881 15 4YZ -0.10256 -0.19856 -0.01987 0.11428 0.17310 16 2 H 1S -0.07132 0.01556 0.13115 -0.16108 0.12813 17 2S -0.11393 0.14264 0.29864 -0.17101 0.05954 18 3 C 1S -0.01711 -0.00410 0.00507 -0.01770 0.01321 19 2S -0.11566 -0.13925 0.03858 -0.01745 0.13343 20 2PX 0.05632 -0.04239 -0.09034 0.05772 0.08588 21 2PY 0.01690 -0.00710 0.06269 -0.04295 -0.03977 22 2PZ 0.02512 -0.09387 0.10510 0.10323 0.00092 23 3S 1.47929 0.04820 -0.30076 1.31330 -0.41017 24 3PX 0.93719 -0.13480 -0.47331 0.65213 -0.07497 25 3PY -0.20215 0.11744 0.17584 -0.30593 -0.02990 26 3PZ -0.12625 0.01366 -0.40561 0.53377 0.15348 27 4XX -0.05554 -0.03615 0.03453 -0.02412 -0.16865 28 4YY 0.06268 -0.10232 0.04181 -0.07347 0.26280 29 4ZZ 0.01056 0.14249 -0.04184 0.13176 -0.03425 30 4XY -0.01730 -0.00706 -0.18045 0.11432 0.19652 31 4XZ -0.00319 0.15732 0.05021 -0.03161 -0.03473 32 4YZ 0.04595 -0.02462 -0.16090 -0.02947 0.04697 33 4 H 1S 0.04270 -0.12973 -0.27884 0.15679 0.20264 34 2S 0.15349 -0.03028 -0.18362 0.22009 0.02951 35 5 C 1S 0.01711 -0.00410 0.00507 0.01770 0.01321 36 2S 0.11566 -0.13925 0.03858 0.01745 0.13343 37 2PX -0.05632 -0.04239 -0.09034 -0.05772 0.08588 38 2PY -0.01690 -0.00710 0.06269 0.04295 -0.03977 39 2PZ 0.02512 0.09387 -0.10510 0.10323 -0.00092 40 3S -1.47929 0.04820 -0.30076 -1.31330 -0.41017 41 3PX -0.93719 -0.13480 -0.47331 -0.65213 -0.07497 42 3PY 0.20215 0.11744 0.17584 0.30593 -0.02990 43 3PZ -0.12625 -0.01366 0.40561 0.53377 -0.15348 44 4XX 0.05554 -0.03615 0.03453 0.02412 -0.16865 45 4YY -0.06268 -0.10232 0.04181 0.07347 0.26280 46 4ZZ -0.01056 0.14249 -0.04184 -0.13176 -0.03425 47 4XY 0.01730 -0.00706 -0.18045 -0.11432 0.19652 48 4XZ -0.00319 -0.15732 -0.05021 -0.03161 0.03473 49 4YZ 0.04595 0.02462 0.16090 -0.02947 -0.04697 50 6 H 1S -0.04270 -0.12973 -0.27884 -0.15679 0.20264 51 2S -0.15349 -0.03028 -0.18362 -0.22009 0.02951 52 7 C 1S -0.02758 -0.00161 -0.00856 -0.00400 0.00633 53 2S -0.50683 -0.31149 -0.28790 0.12714 0.07774 54 2PX -0.13706 -0.19057 -0.03786 0.05339 -0.03724 55 2PY 0.02869 0.12855 -0.01927 0.03716 -0.05604 56 2PZ 0.13566 0.10984 0.10710 -0.05723 -0.05501 57 3S 0.90722 0.57764 0.84762 0.51204 -0.12393 58 3PX -0.75391 0.27242 -0.06194 -0.55126 -0.11908 59 3PY 0.59697 -0.21075 -0.13607 -0.30375 0.29127 60 3PZ -0.60182 -0.50045 -1.03556 -0.60043 -0.09717 61 4XX 0.06475 0.02217 -0.02835 -0.18714 0.02751 62 4YY -0.08686 -0.01744 0.03356 0.31117 0.15380 63 4ZZ -0.02220 0.01360 0.03353 -0.12840 -0.11022 64 4XY -0.03299 -0.10308 0.05333 0.12174 0.16771 65 4XZ 0.05004 -0.17128 0.10769 0.39388 -0.14881 66 4YZ -0.10256 0.19856 0.01987 0.11428 -0.17310 67 8 H 1S 0.07132 0.01556 0.13115 0.16108 0.12813 68 2S 0.11393 0.14264 0.29864 0.17101 0.05954 69 9 C 1S -0.11687 0.00449 0.00950 -0.01410 -0.01520 70 2S -1.49984 0.23615 0.15286 0.09643 -0.08478 71 2PX 0.03910 0.05326 -0.02550 -0.13113 -0.00296 72 2PY -0.18785 -0.05689 0.02575 -0.01530 -0.03134 73 2PZ -0.04729 -0.24760 -0.02928 -0.01916 -0.01978 74 3S 4.81180 -0.54605 -0.55311 -0.18661 0.43855 75 3PX -0.05083 0.07250 0.26666 1.21688 -0.09505 76 3PY 0.56801 -0.09781 -0.19402 0.70987 -0.01544 77 3PZ -0.93646 0.26721 0.12927 0.18639 0.18104 78 4XX -0.14964 0.17272 -0.09482 0.09053 0.02246 79 4YY 0.06485 0.10230 -0.01107 -0.15450 0.13298 80 4ZZ 0.02959 -0.29912 0.10354 0.04357 -0.12669 81 4XY 0.12834 -0.01807 0.20945 0.25920 0.14042 82 4XZ -0.01825 -0.27398 -0.09716 -0.24773 -0.00535 83 4YZ 0.12607 0.23929 0.20352 -0.07306 -0.09520 84 10 H 1S -0.40397 0.03245 0.01260 -0.32232 -0.07156 85 2S -0.36245 0.01715 -0.01065 -0.39736 -0.00904 86 11 H 1S -0.40031 0.02252 0.03404 0.16973 -0.21877 87 2S -0.15294 0.02425 0.01209 0.34451 -0.01576 88 12 C 1S 0.11687 0.00449 0.00950 0.01410 -0.01520 89 2S 1.49984 0.23615 0.15286 -0.09643 -0.08478 90 2PX -0.03910 0.05326 -0.02550 0.13113 -0.00296 91 2PY 0.18785 -0.05689 0.02575 0.01530 -0.03134 92 2PZ -0.04729 0.24760 0.02928 -0.01916 0.01978 93 3S -4.81180 -0.54605 -0.55311 0.18661 0.43855 94 3PX 0.05083 0.07250 0.26666 -1.21688 -0.09505 95 3PY -0.56801 -0.09781 -0.19402 -0.70987 -0.01544 96 3PZ -0.93646 -0.26721 -0.12927 0.18639 -0.18104 97 4XX 0.14964 0.17272 -0.09482 -0.09053 0.02246 98 4YY -0.06485 0.10230 -0.01107 0.15450 0.13298 99 4ZZ -0.02959 -0.29912 0.10354 -0.04357 -0.12669 100 4XY -0.12834 -0.01807 0.20945 -0.25920 0.14042 101 4XZ -0.01825 0.27398 0.09716 -0.24773 0.00535 102 4YZ 0.12607 -0.23929 -0.20352 -0.07306 0.09520 103 13 H 1S 0.40397 0.03245 0.01260 0.32232 -0.07156 104 2S 0.36245 0.01715 -0.01065 0.39736 -0.00904 105 14 H 1S 0.40031 0.02252 0.03404 -0.16973 -0.21877 106 2S 0.15294 0.02425 0.01209 -0.34451 -0.01576 107 15 C 1S 0.00000 0.01561 -0.03394 0.00000 -0.01128 108 2S 0.00000 0.25345 -0.49561 0.00000 -0.05483 109 2PX 0.00000 -0.03621 -0.02640 0.00000 0.00656 110 2PY 0.00000 0.02390 0.06419 0.00000 0.05200 111 2PZ 0.04439 0.00000 0.00000 0.01421 0.00000 112 3S 0.00000 -1.19707 1.45731 0.00000 0.11963 113 3PX 0.00000 0.03199 0.66795 0.00000 0.36423 114 3PY 0.00000 0.39412 -0.40098 0.00000 0.05745 115 3PZ 0.05368 0.00000 0.00000 0.01814 0.00000 116 4XX 0.00000 0.06946 -0.12668 0.00000 0.06383 117 4YY 0.00000 0.01832 0.27121 0.00000 0.31746 118 4ZZ 0.00000 -0.10127 -0.13618 0.00000 -0.36034 119 4XY 0.00000 0.03445 -0.14751 0.00000 0.01374 120 4XZ 0.01354 0.00000 0.00000 0.03401 0.00000 121 4YZ 0.02583 0.00000 0.00000 0.00472 0.00000 122 16 C 1S 0.03854 0.00796 0.00716 -0.00382 0.01154 123 2S 0.55599 0.11251 0.08804 0.02301 0.31134 124 2PX 0.05750 -0.03556 0.01153 0.02131 -0.14162 125 2PY -0.15485 -0.00020 0.10889 -0.03033 0.05040 126 2PZ 0.04912 -0.05796 -0.01448 0.00059 0.03025 127 3S -1.88104 -0.21844 0.24300 0.10261 -0.43644 128 3PX -0.78109 0.28069 0.07452 -0.45489 0.11343 129 3PY 1.14370 -0.09513 0.03563 0.33224 -0.02888 130 3PZ 0.39741 0.13678 0.36973 0.07284 -0.07422 131 4XX 0.01673 0.04895 0.06603 -0.00306 -0.00814 132 4YY 0.01413 -0.04513 -0.14412 0.00168 -0.14885 133 4ZZ -0.00744 0.00742 0.06349 -0.00631 0.10875 134 4XY -0.01698 -0.00116 -0.15232 -0.01284 0.13636 135 4XZ 0.13591 0.00434 -0.00240 0.03485 -0.18396 136 4YZ 0.03408 0.02092 0.21699 0.02314 0.11782 137 17 C 1S -0.03854 0.00796 0.00716 0.00382 0.01154 138 2S -0.55599 0.11251 0.08804 -0.02301 0.31134 139 2PX -0.05750 -0.03556 0.01153 -0.02131 -0.14162 140 2PY 0.15485 -0.00020 0.10889 0.03033 0.05040 141 2PZ 0.04912 0.05796 0.01448 0.00059 -0.03025 142 3S 1.88104 -0.21844 0.24300 -0.10261 -0.43644 143 3PX 0.78109 0.28069 0.07452 0.45489 0.11343 144 3PY -1.14370 -0.09513 0.03563 -0.33224 -0.02888 145 3PZ 0.39741 -0.13678 -0.36973 0.07284 0.07422 146 4XX -0.01673 0.04895 0.06603 0.00306 -0.00814 147 4YY -0.01413 -0.04513 -0.14412 -0.00168 -0.14885 148 4ZZ 0.00744 0.00742 0.06349 0.00631 0.10875 149 4XY 0.01698 -0.00116 -0.15232 0.01284 0.13636 150 4XZ 0.13591 -0.00434 0.00240 0.03485 0.18396 151 4YZ 0.03408 -0.02092 -0.21699 0.02314 -0.11782 152 18 H 1S 0.00000 0.03140 -0.22511 0.00000 -0.27412 153 2S 0.00000 0.02023 -0.23214 0.00000 -0.06019 154 19 H 1S 0.25694 -0.02463 -0.12266 0.04772 0.19785 155 2S 0.50227 -0.15860 -0.11312 0.14889 -0.00212 156 20 H 1S -0.25694 -0.02463 -0.12266 -0.04772 0.19785 157 2S -0.50227 -0.15860 -0.11312 -0.14889 -0.00212 158 21 H 1S 0.00000 0.08497 0.03392 0.00000 0.02161 159 2S 0.00000 0.15233 0.08426 0.00000 0.12591 160 22 O 1S -0.01116 -0.02493 0.02562 -0.00808 -0.00434 161 2S -0.20878 -0.36521 0.30827 -0.10255 -0.00585 162 2PX -0.01764 0.01433 0.04654 -0.00652 0.04530 163 2PY 0.00672 0.02729 0.04505 -0.00524 0.02904 164 2PZ 0.02174 -0.02695 -0.05005 0.00547 0.03786 165 3S 0.73832 1.22200 -1.17129 0.46652 0.14174 166 3PX 0.10658 -0.05568 -0.26249 0.08073 -0.13655 167 3PY -0.06991 -0.01725 0.01326 -0.09005 -0.00320 168 3PZ 0.01182 0.38181 -0.16782 0.03767 0.01403 169 4XX -0.01855 -0.03023 -0.11710 -0.01197 0.13928 170 4YY -0.02142 -0.07611 0.07616 -0.00468 -0.12426 171 4ZZ -0.09764 -0.13744 0.23735 -0.04832 -0.00369 172 4XY 0.01874 0.11754 -0.15218 0.01493 0.07303 173 4XZ -0.04699 -0.02193 -0.05540 -0.01834 -0.08362 174 4YZ 0.04182 -0.04063 -0.16059 -0.00205 -0.08487 175 23 O 1S 0.01116 -0.02493 0.02562 0.00808 -0.00434 176 2S 0.20878 -0.36521 0.30827 0.10255 -0.00585 177 2PX 0.01764 0.01433 0.04654 0.00652 0.04530 178 2PY -0.00672 0.02729 0.04505 0.00524 0.02904 179 2PZ 0.02174 0.02695 0.05005 0.00547 -0.03786 180 3S -0.73832 1.22200 -1.17129 -0.46652 0.14174 181 3PX -0.10658 -0.05568 -0.26249 -0.08073 -0.13655 182 3PY 0.06991 -0.01725 0.01326 0.09005 -0.00320 183 3PZ 0.01182 -0.38181 0.16782 0.03767 -0.01403 184 4XX 0.01855 -0.03023 -0.11710 0.01197 0.13928 185 4YY 0.02142 -0.07611 0.07616 0.00468 -0.12426 186 4ZZ 0.09764 -0.13744 0.23735 0.04832 -0.00369 187 4XY -0.01874 0.11754 -0.15218 -0.01493 0.07303 188 4XZ -0.04699 0.02193 0.05540 -0.01834 0.08362 189 4YZ 0.04182 0.04063 0.16059 -0.00205 0.08487 136 137 138 139 140 V V V V V Eigenvalues -- 1.89386 1.89863 1.94417 1.96129 1.96314 1 1 C 1S 0.00690 0.00068 -0.00367 -0.03408 -0.00098 2 2S 0.12292 -0.05080 -0.03555 -0.51742 -0.26542 3 2PX -0.01191 0.03468 -0.09708 -0.04057 0.05911 4 2PY -0.02196 0.00848 -0.01685 -0.02767 0.01681 5 2PZ 0.07396 0.02273 0.07934 -0.13161 -0.09196 6 3S -0.37366 -0.19385 0.29506 1.65321 0.42481 7 3PX 0.15714 0.23024 0.29335 0.07681 -0.09667 8 3PY 0.07920 -0.02868 0.11720 0.03668 -0.05229 9 3PZ -0.10648 -0.38735 0.24217 -0.20736 0.16726 10 4XX 0.14440 0.12014 0.10779 -0.26808 0.00752 11 4YY -0.01868 -0.15295 0.04388 -0.08345 0.01386 12 4ZZ -0.14073 -0.01446 -0.08327 0.40745 -0.04824 13 4XY 0.02693 -0.17947 0.06307 0.07102 -0.10246 14 4XZ -0.01874 0.02791 0.23089 -0.09975 -0.08671 15 4YZ 0.05837 -0.00348 0.18599 -0.09323 -0.06546 16 2 H 1S 0.13182 -0.03222 0.14782 -0.55425 0.00203 17 2S -0.04573 -0.15017 0.05675 -0.11564 0.02100 18 3 C 1S 0.00166 -0.00994 0.00565 -0.00069 0.00325 19 2S -0.05086 -0.28364 -0.13723 -0.03655 0.01376 20 2PX -0.03497 -0.03372 0.00281 0.02763 0.00989 21 2PY 0.01320 -0.01650 -0.02069 -0.00791 -0.03705 22 2PZ 0.06278 -0.08971 -0.09769 -0.19498 0.05757 23 3S 0.19914 0.52845 0.04009 0.05998 -0.21600 24 3PX 0.14804 0.28831 -0.10574 -0.43185 -0.00156 25 3PY -0.09105 -0.09352 0.01440 0.20084 0.02477 26 3PZ -0.13272 0.10895 0.09075 0.47236 -0.01614 27 4XX -0.05697 -0.05027 -0.26801 0.16836 0.06747 28 4YY 0.04533 -0.21416 0.06216 -0.09620 0.03105 29 4ZZ -0.00528 0.18714 0.21752 -0.04620 -0.08725 30 4XY -0.04297 -0.11155 0.00055 -0.01518 0.01821 31 4XZ -0.05736 -0.08717 0.07466 0.17602 -0.17975 32 4YZ 0.04519 0.09933 0.00843 -0.04601 0.10060 33 4 H 1S 0.04350 0.07881 0.02844 -0.20792 0.13266 34 2S -0.01308 0.02462 -0.03719 -0.00007 -0.01458 35 5 C 1S -0.00166 -0.00994 0.00565 0.00069 0.00325 36 2S 0.05086 -0.28364 -0.13723 0.03655 0.01376 37 2PX 0.03497 -0.03372 0.00281 -0.02763 0.00989 38 2PY -0.01320 -0.01650 -0.02069 0.00791 -0.03705 39 2PZ 0.06278 0.08971 0.09769 -0.19498 -0.05757 40 3S -0.19914 0.52845 0.04009 -0.05998 -0.21600 41 3PX -0.14804 0.28831 -0.10574 0.43185 -0.00156 42 3PY 0.09105 -0.09352 0.01440 -0.20084 0.02477 43 3PZ -0.13272 -0.10895 -0.09075 0.47236 0.01614 44 4XX 0.05697 -0.05027 -0.26801 -0.16836 0.06747 45 4YY -0.04533 -0.21416 0.06216 0.09620 0.03105 46 4ZZ 0.00528 0.18714 0.21752 0.04620 -0.08725 47 4XY 0.04297 -0.11155 0.00055 0.01518 0.01821 48 4XZ -0.05736 0.08717 -0.07466 0.17602 0.17975 49 4YZ 0.04519 -0.09933 -0.00843 -0.04601 -0.10060 50 6 H 1S -0.04350 0.07881 0.02844 0.20792 0.13266 51 2S 0.01308 0.02462 -0.03719 0.00007 -0.01458 52 7 C 1S -0.00690 0.00068 -0.00367 0.03408 -0.00098 53 2S -0.12292 -0.05080 -0.03555 0.51742 -0.26542 54 2PX 0.01191 0.03468 -0.09708 0.04057 0.05911 55 2PY 0.02196 0.00848 -0.01685 0.02767 0.01681 56 2PZ 0.07396 -0.02273 -0.07934 -0.13161 0.09196 57 3S 0.37366 -0.19385 0.29506 -1.65321 0.42481 58 3PX -0.15714 0.23024 0.29335 -0.07681 -0.09667 59 3PY -0.07920 -0.02868 0.11720 -0.03668 -0.05229 60 3PZ -0.10648 0.38735 -0.24217 -0.20736 -0.16726 61 4XX -0.14440 0.12014 0.10779 0.26808 0.00752 62 4YY 0.01868 -0.15295 0.04388 0.08345 0.01386 63 4ZZ 0.14073 -0.01446 -0.08327 -0.40745 -0.04824 64 4XY -0.02693 -0.17947 0.06307 -0.07102 -0.10246 65 4XZ -0.01874 -0.02791 -0.23089 -0.09975 0.08671 66 4YZ 0.05837 0.00348 -0.18599 -0.09323 0.06546 67 8 H 1S -0.13182 -0.03222 0.14782 0.55425 0.00203 68 2S 0.04573 -0.15017 0.05675 0.11564 0.02100 69 9 C 1S 0.00283 0.02389 0.02058 0.00050 0.00897 70 2S -0.04889 -0.16059 -0.09709 -0.02458 0.04218 71 2PX 0.01593 -0.00917 -0.00755 0.02553 0.02969 72 2PY -0.04456 -0.03746 -0.00142 0.02431 0.00030 73 2PZ 0.02905 0.10551 0.08810 -0.11235 -0.03850 74 3S -0.04180 -0.15578 -0.25091 0.14474 -0.21402 75 3PX 0.16307 -0.12665 -0.10533 -0.25039 0.03827 76 3PY 0.31776 0.04836 -0.27355 -0.24376 0.00480 77 3PZ -0.04641 -0.28966 -0.12862 0.58854 0.00606 78 4XX 0.04932 -0.09705 -0.13189 -0.05052 0.02358 79 4YY -0.01814 -0.18411 -0.13969 0.01132 -0.01551 80 4ZZ -0.02116 0.29148 0.29813 0.02044 -0.00633 81 4XY -0.07614 -0.17973 0.04152 0.11242 -0.11834 82 4XZ 0.00155 -0.14288 -0.21563 -0.17692 -0.00941 83 4YZ -0.13284 -0.06352 -0.10164 0.23521 0.08957 84 10 H 1S -0.06488 0.23223 0.24531 0.08356 0.03533 85 2S -0.02724 0.02896 0.01322 -0.05769 0.00046 86 11 H 1S 0.07071 0.14663 -0.02385 -0.07541 0.11040 87 2S 0.11783 0.00953 -0.08308 -0.23744 -0.00285 88 12 C 1S -0.00283 0.02389 0.02058 -0.00050 0.00897 89 2S 0.04889 -0.16059 -0.09709 0.02458 0.04218 90 2PX -0.01593 -0.00917 -0.00755 -0.02553 0.02969 91 2PY 0.04456 -0.03746 -0.00142 -0.02431 0.00030 92 2PZ 0.02905 -0.10551 -0.08810 -0.11235 0.03850 93 3S 0.04180 -0.15578 -0.25091 -0.14474 -0.21402 94 3PX -0.16307 -0.12665 -0.10533 0.25039 0.03827 95 3PY -0.31776 0.04836 -0.27355 0.24376 0.00480 96 3PZ -0.04641 0.28966 0.12862 0.58854 -0.00606 97 4XX -0.04932 -0.09705 -0.13189 0.05052 0.02358 98 4YY 0.01814 -0.18411 -0.13969 -0.01132 -0.01551 99 4ZZ 0.02116 0.29148 0.29813 -0.02044 -0.00633 100 4XY 0.07614 -0.17973 0.04152 -0.11242 -0.11834 101 4XZ 0.00155 0.14288 0.21563 -0.17692 0.00941 102 4YZ -0.13284 0.06352 0.10164 0.23521 -0.08957 103 13 H 1S 0.06488 0.23223 0.24531 -0.08356 0.03533 104 2S 0.02724 0.02896 0.01322 0.05769 0.00046 105 14 H 1S -0.07071 0.14663 -0.02385 0.07541 0.11040 106 2S -0.11783 0.00953 -0.08308 0.23744 -0.00285 107 15 C 1S 0.00000 -0.00264 0.00998 0.00000 0.01281 108 2S 0.00000 0.03876 0.06282 0.00000 0.03918 109 2PX 0.00000 -0.01382 -0.01105 0.00000 0.09069 110 2PY 0.00000 0.02464 0.01161 0.00000 0.06455 111 2PZ 0.09375 0.00000 0.00000 -0.08846 0.00000 112 3S 0.00000 -0.16762 -0.44682 0.00000 -0.36504 113 3PX 0.00000 0.11143 0.10789 0.00000 0.89918 114 3PY 0.00000 -0.06038 0.28156 0.00000 0.37921 115 3PZ 0.20593 0.00000 0.00000 0.06801 0.00000 116 4XX 0.00000 0.01507 -0.00070 0.00000 -0.29411 117 4YY 0.00000 0.25370 -0.15217 0.00000 0.17879 118 4ZZ 0.00000 -0.26707 0.14202 0.00000 0.08529 119 4XY 0.00000 -0.10343 0.10363 0.00000 0.29831 120 4XZ 0.03535 0.00000 0.00000 0.06403 0.00000 121 4YZ -0.06645 0.00000 0.00000 -0.18827 0.00000 122 16 C 1S -0.00193 0.00904 -0.00041 -0.01891 0.00035 123 2S -0.06778 -0.02349 0.08891 -0.27989 -0.05747 124 2PX 0.00029 -0.11504 0.06963 0.02113 0.00759 125 2PY 0.02193 0.09230 -0.06294 0.10903 0.04396 126 2PZ 0.21513 -0.01382 0.01752 -0.00043 0.14027 127 3S -0.34082 0.08639 -0.25470 0.78385 -0.00313 128 3PX 0.38898 -0.08163 0.28912 -0.08728 0.06557 129 3PY 0.11897 -0.01325 -0.01113 -0.28538 -0.02455 130 3PZ 0.57888 0.03026 0.00652 0.25621 -0.18658 131 4XX 0.08207 -0.03771 -0.01117 0.00542 -0.24232 132 4YY -0.01531 0.02788 -0.10359 0.01004 -0.03518 133 4ZZ -0.05896 0.03362 0.07659 0.02790 0.23800 134 4XY -0.11518 0.08086 -0.17367 0.03555 0.04635 135 4XZ 0.10731 -0.32039 0.29384 -0.03460 0.12029 136 4YZ -0.24170 0.13992 -0.06212 -0.11361 -0.13609 137 17 C 1S 0.00193 0.00904 -0.00041 0.01891 0.00035 138 2S 0.06778 -0.02349 0.08891 0.27989 -0.05747 139 2PX -0.00029 -0.11504 0.06963 -0.02113 0.00759 140 2PY -0.02193 0.09230 -0.06294 -0.10903 0.04396 141 2PZ 0.21513 0.01382 -0.01752 -0.00043 -0.14027 142 3S 0.34082 0.08639 -0.25470 -0.78385 -0.00313 143 3PX -0.38898 -0.08163 0.28912 0.08728 0.06557 144 3PY -0.11897 -0.01325 -0.01113 0.28538 -0.02455 145 3PZ 0.57888 -0.03026 -0.00652 0.25621 0.18658 146 4XX -0.08207 -0.03771 -0.01117 -0.00542 -0.24232 147 4YY 0.01531 0.02788 -0.10359 -0.01004 -0.03518 148 4ZZ 0.05896 0.03362 0.07659 -0.02790 0.23800 149 4XY 0.11518 0.08086 -0.17367 -0.03555 0.04635 150 4XZ 0.10731 0.32039 -0.29384 -0.03460 -0.12029 151 4YZ -0.24170 -0.13992 0.06212 -0.11361 0.13609 152 18 H 1S 0.00000 -0.06187 0.01139 0.00000 -0.37861 153 2S 0.00000 0.03668 -0.07674 0.00000 -0.20255 154 19 H 1S -0.30630 0.28861 -0.29180 -0.17533 -0.05369 155 2S -0.18558 -0.11148 0.03172 -0.08579 0.04368 156 20 H 1S 0.30630 0.28861 -0.29180 0.17533 -0.05369 157 2S 0.18558 -0.11148 0.03172 0.08579 0.04368 158 21 H 1S 0.00000 -0.00810 0.10142 0.00000 0.54684 159 2S 0.00000 0.08931 0.07077 0.00000 0.25214 160 22 O 1S -0.01317 0.00775 -0.01626 -0.01393 -0.01131 161 2S 0.01166 0.00638 -0.19160 0.01397 0.00654 162 2PX -0.06690 -0.03436 0.05026 -0.06746 0.19167 163 2PY -0.03056 0.01864 0.01149 0.07714 -0.05647 164 2PZ 0.18853 -0.00390 -0.01988 0.12014 0.02882 165 3S 0.17756 -0.11997 0.70817 0.23267 0.20618 166 3PX 0.13374 -0.05681 -0.06217 0.13192 -0.42186 167 3PY 0.12990 0.18139 -0.17111 -0.19962 -0.04764 168 3PZ -0.24992 0.00811 0.20179 -0.15542 0.02124 169 4XX 0.21865 0.07875 -0.07614 0.09325 0.04005 170 4YY 0.14427 -0.04585 -0.00549 0.04866 -0.08423 171 4ZZ -0.43044 0.00327 -0.05017 -0.20211 0.01663 172 4XY -0.18689 0.00852 0.01118 -0.04247 -0.07514 173 4XZ -0.00768 0.00867 -0.06324 0.00099 -0.37979 174 4YZ 0.32695 -0.04780 -0.00939 0.02975 -0.05353 175 23 O 1S 0.01317 0.00775 -0.01626 0.01393 -0.01131 176 2S -0.01166 0.00638 -0.19160 -0.01397 0.00654 177 2PX 0.06690 -0.03436 0.05026 0.06746 0.19167 178 2PY 0.03056 0.01864 0.01149 -0.07714 -0.05647 179 2PZ 0.18853 0.00390 0.01988 0.12014 -0.02882 180 3S -0.17756 -0.11997 0.70817 -0.23267 0.20618 181 3PX -0.13374 -0.05681 -0.06217 -0.13192 -0.42186 182 3PY -0.12990 0.18139 -0.17111 0.19962 -0.04764 183 3PZ -0.24992 -0.00811 -0.20179 -0.15542 -0.02124 184 4XX -0.21865 0.07875 -0.07614 -0.09325 0.04005 185 4YY -0.14427 -0.04585 -0.00549 -0.04866 -0.08423 186 4ZZ 0.43044 0.00327 -0.05017 0.20211 0.01663 187 4XY 0.18689 0.00852 0.01118 0.04247 -0.07514 188 4XZ -0.00768 -0.00867 0.06324 0.00099 0.37979 189 4YZ 0.32695 0.04780 0.00939 0.02975 0.05353 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01324 2.01548 2.02323 2.05933 1 1 C 1S -0.00057 0.01473 -0.00634 0.00013 0.00459 2 2S -0.18409 0.46108 0.19319 -0.51264 0.22245 3 2PX -0.07041 -0.05271 0.12466 0.05482 -0.09146 4 2PY 0.04840 0.06377 -0.13143 -0.00081 0.08249 5 2PZ -0.06257 0.08439 0.04441 -0.17120 0.04160 6 3S 0.44495 -1.02355 -0.65487 0.77038 -0.39332 7 3PX -0.04634 -0.00596 -0.13101 -0.17950 0.02583 8 3PY -0.18246 -0.21325 0.51779 -0.00143 -0.05756 9 3PZ 0.10515 -0.39198 -0.61756 0.63469 -0.20473 10 4XX -0.09551 -0.10958 0.00849 0.04550 -0.08275 11 4YY 0.04969 0.01175 -0.16390 0.04156 -0.02328 12 4ZZ 0.07470 0.08669 0.13783 -0.07767 0.10037 13 4XY -0.08115 -0.05844 0.16271 -0.13542 -0.05222 14 4XZ 0.01991 0.03197 -0.12954 -0.06055 0.09199 15 4YZ -0.17735 -0.05904 0.26636 0.04073 0.03965 16 2 H 1S -0.10062 -0.03077 -0.15743 0.11885 -0.04974 17 2S 0.03341 -0.01700 -0.14280 0.11899 -0.03521 18 3 C 1S 0.00522 -0.00917 -0.01019 0.01044 0.00454 19 2S 0.16830 -0.05608 -0.45312 0.05718 0.13696 20 2PX 0.06797 -0.00324 -0.12946 0.01374 0.02539 21 2PY -0.02968 -0.00702 0.03146 -0.05753 -0.02364 22 2PZ -0.01960 -0.05013 -0.08756 0.13739 0.01518 23 3S -0.57558 0.51411 1.61010 -0.49745 0.01959 24 3PX -0.43434 0.10683 0.72350 -0.11106 -0.06536 25 3PY 0.16735 0.06217 -0.23817 0.06002 0.04230 26 3PZ -0.11785 -0.02268 0.72147 -0.12799 -0.02162 27 4XX 0.00092 0.00249 0.12512 0.04449 -0.03694 28 4YY -0.01745 -0.04569 -0.01136 0.14837 0.13772 29 4ZZ 0.03052 0.03479 -0.09953 -0.15858 -0.07036 30 4XY 0.00840 -0.01146 -0.03001 0.10593 -0.00922 31 4XZ 0.00837 0.22246 0.09724 -0.31464 0.15630 32 4YZ -0.07745 -0.07222 0.07088 0.17749 -0.00415 33 4 H 1S -0.04983 -0.17335 -0.03574 0.27046 -0.08777 34 2S -0.11084 -0.01358 0.22741 -0.09442 0.00309 35 5 C 1S -0.00522 -0.00917 0.01019 0.01044 0.00454 36 2S -0.16830 -0.05608 0.45312 0.05718 0.13696 37 2PX -0.06797 -0.00324 0.12946 0.01374 0.02539 38 2PY 0.02968 -0.00702 -0.03146 -0.05753 -0.02364 39 2PZ -0.01960 0.05013 -0.08756 -0.13739 -0.01518 40 3S 0.57558 0.51411 -1.61010 -0.49745 0.01959 41 3PX 0.43434 0.10683 -0.72350 -0.11106 -0.06536 42 3PY -0.16735 0.06217 0.23817 0.06002 0.04230 43 3PZ -0.11785 0.02268 0.72147 0.12799 0.02162 44 4XX -0.00092 0.00249 -0.12512 0.04449 -0.03694 45 4YY 0.01745 -0.04569 0.01136 0.14837 0.13772 46 4ZZ -0.03052 0.03479 0.09953 -0.15858 -0.07036 47 4XY -0.00840 -0.01146 0.03001 0.10593 -0.00922 48 4XZ 0.00837 -0.22246 0.09724 0.31464 -0.15630 49 4YZ -0.07745 0.07222 0.07088 -0.17749 0.00415 50 6 H 1S 0.04983 -0.17335 0.03574 0.27046 -0.08777 51 2S 0.11084 -0.01358 -0.22741 -0.09442 0.00309 52 7 C 1S 0.00057 0.01473 0.00634 0.00013 0.00459 53 2S 0.18409 0.46108 -0.19319 -0.51264 0.22245 54 2PX 0.07041 -0.05271 -0.12466 0.05482 -0.09146 55 2PY -0.04840 0.06377 0.13143 -0.00081 0.08249 56 2PZ -0.06257 -0.08439 0.04441 0.17120 -0.04160 57 3S -0.44495 -1.02355 0.65487 0.77038 -0.39332 58 3PX 0.04634 -0.00596 0.13101 -0.17950 0.02583 59 3PY 0.18246 -0.21325 -0.51779 -0.00143 -0.05756 60 3PZ 0.10515 0.39198 -0.61756 -0.63469 0.20473 61 4XX 0.09551 -0.10958 -0.00849 0.04550 -0.08275 62 4YY -0.04969 0.01175 0.16390 0.04156 -0.02328 63 4ZZ -0.07470 0.08669 -0.13783 -0.07767 0.10037 64 4XY 0.08115 -0.05844 -0.16271 -0.13542 -0.05222 65 4XZ 0.01991 -0.03197 -0.12954 0.06055 -0.09199 66 4YZ -0.17735 0.05904 0.26636 -0.04073 -0.03965 67 8 H 1S 0.10062 -0.03077 0.15743 0.11885 -0.04974 68 2S -0.03341 -0.01700 0.14280 0.11899 -0.03521 69 9 C 1S 0.00110 0.00134 0.01905 0.01319 -0.00750 70 2S 0.28287 -0.11370 -0.29305 -0.03702 -0.18272 71 2PX -0.04218 0.01754 0.10357 0.02978 0.00709 72 2PY 0.10866 0.05612 -0.18726 -0.06073 -0.01920 73 2PZ -0.01488 0.06387 -0.02671 -0.03819 0.05961 74 3S -0.41231 0.30694 -0.33090 -0.27465 0.28708 75 3PX -0.19404 -0.08573 0.35616 0.03619 -0.13930 76 3PY -0.47233 0.10131 0.56316 -0.00240 0.15074 77 3PZ 0.23170 -0.07775 0.01847 0.06331 -0.08684 78 4XX -0.07376 -0.01263 0.14660 -0.06945 -0.07501 79 4YY -0.00105 -0.11634 -0.02642 0.07187 0.02101 80 4ZZ 0.04603 0.12613 -0.08930 0.02672 0.04545 81 4XY 0.13523 -0.10758 -0.22187 -0.12256 -0.09145 82 4XZ 0.04315 0.10100 -0.22041 -0.13370 -0.02451 83 4YZ 0.10753 0.04945 -0.12026 0.09345 0.00931 84 10 H 1S 0.07774 -0.02787 -0.01511 0.12868 0.04170 85 2S 0.10569 -0.02555 -0.16135 -0.00544 0.01919 86 11 H 1S -0.07560 0.12363 0.18218 0.04339 0.00688 87 2S -0.14414 -0.06794 0.17551 0.03217 0.00146 88 12 C 1S -0.00110 0.00134 -0.01905 0.01319 -0.00750 89 2S -0.28287 -0.11370 0.29305 -0.03702 -0.18272 90 2PX 0.04218 0.01754 -0.10357 0.02978 0.00709 91 2PY -0.10866 0.05612 0.18726 -0.06073 -0.01920 92 2PZ -0.01488 -0.06387 -0.02671 0.03819 -0.05961 93 3S 0.41231 0.30694 0.33090 -0.27465 0.28708 94 3PX 0.19404 -0.08573 -0.35616 0.03619 -0.13930 95 3PY 0.47233 0.10131 -0.56316 -0.00240 0.15074 96 3PZ 0.23170 0.07775 0.01847 -0.06331 0.08684 97 4XX 0.07376 -0.01263 -0.14660 -0.06945 -0.07501 98 4YY 0.00105 -0.11634 0.02642 0.07187 0.02101 99 4ZZ -0.04603 0.12613 0.08930 0.02672 0.04545 100 4XY -0.13523 -0.10758 0.22187 -0.12256 -0.09145 101 4XZ 0.04315 -0.10100 -0.22041 0.13370 0.02451 102 4YZ 0.10753 -0.04945 -0.12026 -0.09345 -0.00931 103 13 H 1S -0.07774 -0.02787 0.01511 0.12868 0.04170 104 2S -0.10569 -0.02555 0.16135 -0.00544 0.01919 105 14 H 1S 0.07560 0.12363 -0.18218 0.04339 0.00688 106 2S 0.14414 -0.06794 -0.17551 0.03217 0.00146 107 15 C 1S 0.00000 -0.03830 0.00000 -0.03353 -0.02128 108 2S 0.00000 -0.27215 0.00000 -0.17346 0.06556 109 2PX 0.00000 -0.04169 0.00000 -0.00982 0.13649 110 2PY 0.00000 -0.05823 0.00000 -0.05651 -0.11805 111 2PZ 0.28689 0.00000 0.18122 0.00000 0.00000 112 3S 0.00000 1.26111 0.00000 1.07126 0.80132 113 3PX 0.00000 0.43297 0.00000 -0.27166 0.56974 114 3PY 0.00000 -0.21515 0.00000 -0.16415 0.28745 115 3PZ -0.17163 0.00000 -0.08612 0.00000 0.00000 116 4XX 0.00000 0.10006 0.00000 0.36491 -0.07712 117 4YY 0.00000 0.11824 0.00000 -0.10866 0.06142 118 4ZZ 0.00000 -0.21948 0.00000 -0.20163 0.03713 119 4XY 0.00000 -0.01976 0.00000 0.07365 0.43862 120 4XZ -0.23733 0.00000 -0.14661 0.00000 0.00000 121 4YZ 0.59532 0.00000 0.32261 0.00000 0.00000 122 16 C 1S 0.00015 -0.00264 0.00344 0.00580 0.00037 123 2S -0.11697 0.10821 -0.20799 0.31642 0.13558 124 2PX 0.01363 -0.05422 0.08233 -0.00534 0.01447 125 2PY -0.05788 0.21831 -0.00457 0.01693 -0.01614 126 2PZ 0.07309 0.00722 0.01022 -0.11354 -0.21788 127 3S -0.27221 0.47967 0.85917 -0.16105 0.05228 128 3PX 0.56480 0.14088 -0.93245 0.26914 -0.14244 129 3PY -0.32215 -0.42486 0.55274 -0.05536 0.10802 130 3PZ 0.12737 0.39909 -0.39929 0.36029 0.23016 131 4XX -0.06318 0.13713 0.03940 0.21643 0.13659 132 4YY 0.09351 -0.12217 0.06524 -0.10514 0.35829 133 4ZZ -0.08758 0.03100 -0.03729 -0.12106 -0.43294 134 4XY -0.14713 0.36634 0.15813 -0.07527 -0.04092 135 4XZ 0.03981 0.18720 0.08414 0.15091 -0.06877 136 4YZ -0.06758 -0.09552 0.02846 -0.01477 0.02727 137 17 C 1S -0.00015 -0.00264 -0.00344 0.00580 0.00037 138 2S 0.11697 0.10821 0.20799 0.31642 0.13558 139 2PX -0.01363 -0.05422 -0.08233 -0.00534 0.01447 140 2PY 0.05788 0.21831 0.00457 0.01693 -0.01614 141 2PZ 0.07309 -0.00722 0.01022 0.11354 0.21788 142 3S 0.27221 0.47967 -0.85917 -0.16105 0.05228 143 3PX -0.56480 0.14088 0.93245 0.26914 -0.14244 144 3PY 0.32215 -0.42486 -0.55274 -0.05536 0.10802 145 3PZ 0.12737 -0.39909 -0.39929 -0.36029 -0.23016 146 4XX 0.06318 0.13713 -0.03940 0.21643 0.13659 147 4YY -0.09351 -0.12217 -0.06524 -0.10514 0.35829 148 4ZZ 0.08758 0.03100 0.03729 -0.12106 -0.43294 149 4XY 0.14713 0.36634 -0.15813 -0.07527 -0.04092 150 4XZ 0.03981 -0.18720 0.08414 -0.15091 0.06877 151 4YZ -0.06758 0.09552 0.02846 0.01477 -0.02727 152 18 H 1S 0.00000 -0.22385 0.00000 -0.12473 -0.51846 153 2S 0.00000 -0.19376 0.00000 0.00189 -0.20127 154 19 H 1S -0.15502 -0.25846 0.15201 -0.24739 0.08949 155 2S -0.16051 -0.21183 0.30022 -0.08228 -0.01817 156 20 H 1S 0.15502 -0.25846 -0.15201 -0.24739 0.08949 157 2S 0.16051 -0.21183 -0.30022 -0.08228 -0.01817 158 21 H 1S 0.00000 -0.13876 0.00000 -0.42775 0.21769 159 2S 0.00000 0.04270 0.00000 -0.14241 0.01802 160 22 O 1S 0.02358 -0.00457 -0.00007 -0.00239 0.02092 161 2S -0.04056 0.48912 -0.33183 0.23151 0.15420 162 2PX 0.10037 0.13870 -0.00940 -0.03884 -0.00357 163 2PY -0.22155 -0.13720 -0.07844 0.06023 0.18396 164 2PZ -0.16817 0.09209 -0.17448 0.04783 0.01811 165 3S -0.44321 -0.92043 0.90050 -0.42253 -0.64750 166 3PX -0.17555 -0.18739 0.09268 0.13772 -0.14618 167 3PY 0.39448 0.10019 -0.04925 -0.16813 -0.32923 168 3PZ 0.06737 -0.19160 0.30004 -0.08337 -0.22331 169 4XX -0.07293 -0.00073 -0.09471 -0.03871 0.08648 170 4YY 0.02053 0.00883 -0.06579 0.02130 -0.03516 171 4ZZ 0.08985 0.17694 0.00854 0.08665 0.05408 172 4XY -0.08353 0.17448 -0.03999 0.09947 -0.10868 173 4XZ -0.06846 0.01585 -0.04337 0.16704 -0.14139 174 4YZ 0.25574 -0.04620 0.05306 -0.08022 -0.16866 175 23 O 1S -0.02358 -0.00457 0.00007 -0.00239 0.02092 176 2S 0.04056 0.48912 0.33183 0.23151 0.15420 177 2PX -0.10037 0.13870 0.00940 -0.03884 -0.00357 178 2PY 0.22155 -0.13720 0.07844 0.06023 0.18396 179 2PZ -0.16817 -0.09209 -0.17448 -0.04783 -0.01811 180 3S 0.44321 -0.92043 -0.90050 -0.42253 -0.64750 181 3PX 0.17555 -0.18739 -0.09268 0.13772 -0.14618 182 3PY -0.39448 0.10019 0.04925 -0.16813 -0.32923 183 3PZ 0.06737 0.19160 0.30004 0.08337 0.22331 184 4XX 0.07293 -0.00073 0.09471 -0.03871 0.08648 185 4YY -0.02053 0.00883 0.06579 0.02130 -0.03516 186 4ZZ -0.08985 0.17694 -0.00854 0.08665 0.05408 187 4XY 0.08353 0.17448 0.03999 0.09947 -0.10868 188 4XZ -0.06846 -0.01585 -0.04337 -0.16704 0.14139 189 4YZ 0.25574 0.04620 0.05306 0.08022 0.16866 146 147 148 149 150 V V V V V Eigenvalues -- 2.07783 2.09881 2.11355 2.18113 2.18362 1 1 C 1S -0.01123 -0.02604 -0.00400 -0.00983 -0.00957 2 2S -0.18379 -0.37215 0.02311 -0.02686 -0.20606 3 2PX -0.17733 -0.06329 0.09835 0.07605 0.08103 4 2PY 0.08790 -0.08543 -0.05787 -0.05887 -0.05234 5 2PZ 0.02335 0.05577 0.03385 0.01826 -0.04105 6 3S 0.92276 1.45795 0.02944 0.20786 0.36719 7 3PX -0.11622 0.31014 -0.10717 -0.15535 -0.08808 8 3PY -0.21525 0.33223 -0.21373 0.09870 0.12253 9 3PZ 0.52883 0.37095 0.22137 0.00031 0.18665 10 4XX -0.09843 -0.00958 0.08611 -0.01815 0.09503 11 4YY 0.35912 0.22515 0.07088 -0.01211 -0.09755 12 4ZZ -0.18785 -0.14118 -0.13502 0.02322 0.01648 13 4XY -0.04870 0.24315 0.06870 -0.04775 0.00461 14 4XZ -0.06574 0.28368 -0.07444 -0.05194 0.06138 15 4YZ -0.17906 0.11064 -0.08076 0.05715 0.13033 16 2 H 1S 0.11463 0.05361 0.14763 -0.02689 0.01534 17 2S 0.15986 -0.08829 0.08746 -0.03776 0.01535 18 3 C 1S 0.02663 0.00195 -0.00623 -0.01260 -0.00525 19 2S 0.33943 0.27216 -0.33458 -0.21437 -0.22759 20 2PX 0.04518 0.14356 -0.03904 -0.06376 -0.04017 21 2PY -0.00508 -0.02686 0.01679 0.00061 -0.01293 22 2PZ 0.08334 0.04647 -0.14015 -0.00335 -0.03816 23 3S -0.86982 -0.87613 0.15104 0.61075 -0.04110 24 3PX -0.54203 -0.35443 0.12220 0.18064 0.16644 25 3PY 0.17061 0.03717 0.03073 -0.03752 -0.03198 26 3PZ -0.02467 -0.07545 0.18885 0.36616 0.16371 27 4XX -0.17617 -0.13765 -0.10155 0.02603 -0.01712 28 4YY 0.23683 0.08407 -0.23582 -0.01535 -0.00695 29 4ZZ -0.02862 0.10285 0.29333 -0.02170 0.03608 30 4XY 0.20498 0.23159 0.11728 -0.01931 0.08784 31 4XZ 0.11637 0.04102 -0.09891 -0.01421 -0.15306 32 4YZ 0.00483 0.06095 -0.03393 -0.08891 0.07662 33 4 H 1S 0.05707 0.15347 0.10677 -0.02139 0.17821 34 2S -0.12339 -0.05402 0.00376 0.06331 0.03099 35 5 C 1S 0.02663 -0.00195 -0.00623 0.01260 -0.00525 36 2S 0.33943 -0.27216 -0.33458 0.21437 -0.22759 37 2PX 0.04518 -0.14356 -0.03904 0.06376 -0.04017 38 2PY -0.00508 0.02686 0.01679 -0.00061 -0.01293 39 2PZ -0.08334 0.04647 0.14015 -0.00335 0.03816 40 3S -0.86982 0.87613 0.15104 -0.61075 -0.04110 41 3PX -0.54203 0.35443 0.12220 -0.18064 0.16644 42 3PY 0.17061 -0.03717 0.03073 0.03752 -0.03198 43 3PZ 0.02467 -0.07545 -0.18885 0.36616 -0.16371 44 4XX -0.17617 0.13765 -0.10155 -0.02603 -0.01712 45 4YY 0.23683 -0.08407 -0.23582 0.01535 -0.00695 46 4ZZ -0.02862 -0.10285 0.29333 0.02170 0.03608 47 4XY 0.20498 -0.23159 0.11728 0.01931 0.08784 48 4XZ -0.11637 0.04102 0.09891 -0.01421 0.15306 49 4YZ -0.00483 0.06095 0.03393 -0.08891 -0.07662 50 6 H 1S 0.05707 -0.15347 0.10677 0.02139 0.17821 51 2S -0.12339 0.05402 0.00376 -0.06331 0.03099 52 7 C 1S -0.01123 0.02604 -0.00400 0.00983 -0.00957 53 2S -0.18379 0.37215 0.02311 0.02686 -0.20606 54 2PX -0.17733 0.06329 0.09835 -0.07605 0.08103 55 2PY 0.08790 0.08543 -0.05787 0.05887 -0.05234 56 2PZ -0.02335 0.05577 -0.03385 0.01826 0.04105 57 3S 0.92276 -1.45795 0.02944 -0.20786 0.36719 58 3PX -0.11622 -0.31014 -0.10717 0.15535 -0.08808 59 3PY -0.21525 -0.33223 -0.21373 -0.09870 0.12253 60 3PZ -0.52883 0.37095 -0.22137 0.00031 -0.18665 61 4XX -0.09843 0.00958 0.08611 0.01815 0.09503 62 4YY 0.35912 -0.22515 0.07088 0.01211 -0.09755 63 4ZZ -0.18785 0.14118 -0.13502 -0.02322 0.01648 64 4XY -0.04870 -0.24315 0.06870 0.04775 0.00461 65 4XZ 0.06574 0.28368 0.07444 -0.05194 -0.06138 66 4YZ 0.17906 0.11064 0.08076 0.05715 -0.13033 67 8 H 1S 0.11463 -0.05361 0.14763 0.02689 0.01534 68 2S 0.15986 0.08829 0.08746 0.03776 0.01535 69 9 C 1S 0.02150 -0.01304 0.00923 -0.01409 0.00381 70 2S -0.34237 -0.04301 0.06414 -0.29345 0.12619 71 2PX 0.11461 -0.02509 0.03433 0.01128 -0.00199 72 2PY -0.08348 0.04461 -0.00267 -0.05938 0.01202 73 2PZ 0.08849 -0.04308 -0.01188 0.01024 -0.03254 74 3S -0.23167 0.72794 -0.22034 0.72380 -0.16292 75 3PX 0.14632 -0.12904 0.42354 -0.00493 0.19071 76 3PY 0.28080 0.20109 0.15603 0.30209 -0.01919 77 3PZ -0.19505 -0.09846 0.03550 -0.25799 0.09024 78 4XX -0.09740 -0.12696 0.28097 0.05416 0.25421 79 4YY -0.08170 0.03363 -0.28308 0.01353 -0.23827 80 4ZZ 0.25267 0.07665 0.02926 -0.03496 -0.02212 81 4XY -0.16632 -0.11202 0.19480 -0.05860 0.09817 82 4XZ 0.15367 0.08849 0.29401 -0.08351 0.05556 83 4YZ 0.27459 0.19856 0.16383 -0.08713 0.06608 84 10 H 1S -0.03998 0.01025 -0.38496 -0.04816 -0.18779 85 2S -0.01016 -0.01249 -0.04938 -0.05443 -0.01494 86 11 H 1S 0.31294 0.06339 0.25202 -0.03103 0.12826 87 2S 0.07925 -0.07993 0.08661 0.07607 0.01750 88 12 C 1S 0.02150 0.01304 0.00923 0.01409 0.00381 89 2S -0.34237 0.04301 0.06414 0.29345 0.12619 90 2PX 0.11461 0.02509 0.03433 -0.01128 -0.00199 91 2PY -0.08348 -0.04461 -0.00267 0.05938 0.01202 92 2PZ -0.08849 -0.04308 0.01188 0.01024 0.03254 93 3S -0.23167 -0.72794 -0.22034 -0.72380 -0.16292 94 3PX 0.14632 0.12904 0.42354 0.00493 0.19071 95 3PY 0.28080 -0.20109 0.15603 -0.30209 -0.01919 96 3PZ 0.19505 -0.09846 -0.03550 -0.25799 -0.09024 97 4XX -0.09740 0.12696 0.28097 -0.05416 0.25421 98 4YY -0.08170 -0.03363 -0.28308 -0.01353 -0.23827 99 4ZZ 0.25267 -0.07665 0.02926 0.03496 -0.02212 100 4XY -0.16632 0.11202 0.19480 0.05860 0.09817 101 4XZ -0.15367 0.08849 -0.29401 -0.08351 -0.05556 102 4YZ -0.27459 0.19856 -0.16383 -0.08713 -0.06608 103 13 H 1S -0.03998 -0.01025 -0.38496 0.04816 -0.18779 104 2S -0.01016 0.01249 -0.04938 0.05443 -0.01494 105 14 H 1S 0.31294 -0.06339 0.25202 0.03103 0.12826 106 2S 0.07925 0.07993 0.08661 -0.07607 0.01750 107 15 C 1S 0.01869 0.00000 -0.00406 0.00000 -0.03082 108 2S 0.03168 0.00000 0.22089 0.00000 -0.43002 109 2PX -0.01736 0.00000 0.03869 0.00000 -0.00801 110 2PY 0.05191 0.00000 -0.08213 0.00000 -0.00033 111 2PZ 0.00000 0.03414 0.00000 -0.05469 0.00000 112 3S -0.51562 0.00000 -0.03365 0.00000 1.07780 113 3PX -0.25763 0.00000 0.06372 0.00000 0.43064 114 3PY -0.07713 0.00000 0.42153 0.00000 -0.65760 115 3PZ 0.00000 -0.09451 0.00000 -0.02374 0.00000 116 4XX -0.11522 0.00000 0.30227 0.00000 -0.64647 117 4YY -0.00230 0.00000 -0.11688 0.00000 0.36791 118 4ZZ 0.11661 0.00000 -0.18331 0.00000 0.27631 119 4XY -0.14252 0.00000 0.25576 0.00000 -0.20839 120 4XZ 0.00000 -0.23837 0.00000 -0.44909 0.00000 121 4YZ 0.00000 -0.01998 0.00000 -0.21505 0.00000 122 16 C 1S 0.00577 -0.02895 -0.00779 -0.02872 0.02943 123 2S 0.00902 -0.76573 0.02292 -0.46099 0.64070 124 2PX 0.02813 0.09470 -0.00266 0.19475 -0.08609 125 2PY -0.09162 0.11831 -0.03411 -0.15844 0.04731 126 2PZ 0.00988 -0.02283 -0.03310 -0.03105 -0.21268 127 3S -0.24967 2.89499 0.16476 1.89499 -0.66774 128 3PX -0.13773 -1.03967 -0.05203 -1.16609 0.54481 129 3PY 0.25292 0.02005 0.13980 0.99587 -0.25679 130 3PZ -0.14660 -0.70119 0.10209 -1.06083 0.44731 131 4XX -0.03197 -0.03707 0.02896 -0.09722 0.08448 132 4YY 0.00934 0.16371 -0.00850 0.06225 0.16241 133 4ZZ 0.01800 0.00193 -0.04616 -0.00346 -0.24318 134 4XY -0.01780 0.17481 -0.13933 -0.42001 0.14858 135 4XZ -0.10733 -0.08398 -0.01969 -0.15706 0.10884 136 4YZ 0.06300 -0.14656 -0.05370 -0.18454 0.08422 137 17 C 1S 0.00577 0.02895 -0.00779 0.02872 0.02943 138 2S 0.00902 0.76573 0.02292 0.46099 0.64070 139 2PX 0.02813 -0.09470 -0.00266 -0.19475 -0.08609 140 2PY -0.09162 -0.11831 -0.03411 0.15844 0.04731 141 2PZ -0.00988 -0.02283 0.03310 -0.03105 0.21268 142 3S -0.24967 -2.89499 0.16476 -1.89499 -0.66774 143 3PX -0.13773 1.03967 -0.05203 1.16609 0.54481 144 3PY 0.25292 -0.02005 0.13980 -0.99587 -0.25679 145 3PZ 0.14660 -0.70119 -0.10209 -1.06083 -0.44731 146 4XX -0.03197 0.03707 0.02896 0.09722 0.08448 147 4YY 0.00934 -0.16371 -0.00850 -0.06225 0.16241 148 4ZZ 0.01800 -0.00193 -0.04616 0.00346 -0.24318 149 4XY -0.01780 -0.17481 -0.13933 0.42001 0.14858 150 4XZ 0.10733 -0.08398 0.01969 -0.15706 -0.10884 151 4YZ -0.06300 -0.14656 0.05370 -0.18454 -0.08422 152 18 H 1S 0.22835 0.00000 -0.24623 0.00000 0.05347 153 2S 0.11576 0.00000 -0.09594 0.00000 -0.06379 154 19 H 1S 0.16218 0.01994 -0.03477 0.15617 -0.06302 155 2S 0.11914 0.14101 -0.01691 0.49067 -0.22418 156 20 H 1S 0.16218 -0.01994 -0.03477 -0.15617 -0.06302 157 2S 0.11914 -0.14101 -0.01691 -0.49067 -0.22418 158 21 H 1S 0.04573 0.00000 -0.11348 0.00000 0.31258 159 2S -0.04621 0.00000 0.02934 0.00000 -0.02090 160 22 O 1S 0.00549 -0.00816 -0.00316 -0.02036 0.01571 161 2S -0.23158 -0.33210 0.12544 0.13972 -0.12988 162 2PX -0.01681 0.01084 -0.01535 0.13596 0.04552 163 2PY 0.02405 0.08169 0.09787 -0.11850 -0.04686 164 2PZ -0.04994 -0.03857 0.07328 0.09844 -0.11772 165 3S 0.32703 1.10232 -0.16934 0.59909 0.03534 166 3PX 0.03404 0.04639 -0.07419 -0.14765 -0.00021 167 3PY 0.00426 -0.45912 -0.07990 -0.11411 -0.23718 168 3PZ 0.07829 0.17815 -0.05974 0.03131 0.03125 169 4XX -0.07086 0.02978 0.08827 0.13075 -0.15102 170 4YY 0.09915 -0.04748 -0.09365 -0.18059 0.18963 171 4ZZ -0.07679 -0.12070 0.02471 0.04113 -0.01794 172 4XY 0.01982 0.05383 -0.03844 0.16274 0.15459 173 4XZ 0.03514 -0.11054 -0.03180 -0.27246 0.04333 174 4YZ 0.06354 -0.01713 -0.07973 -0.13595 -0.01765 175 23 O 1S 0.00549 0.00816 -0.00316 0.02036 0.01571 176 2S -0.23158 0.33210 0.12544 -0.13972 -0.12988 177 2PX -0.01681 -0.01084 -0.01535 -0.13596 0.04552 178 2PY 0.02405 -0.08169 0.09787 0.11850 -0.04686 179 2PZ 0.04994 -0.03857 -0.07328 0.09844 0.11772 180 3S 0.32703 -1.10232 -0.16934 -0.59909 0.03534 181 3PX 0.03404 -0.04639 -0.07419 0.14765 -0.00021 182 3PY 0.00426 0.45912 -0.07990 0.11411 -0.23718 183 3PZ -0.07829 0.17815 0.05974 0.03131 -0.03125 184 4XX -0.07086 -0.02978 0.08827 -0.13075 -0.15102 185 4YY 0.09915 0.04748 -0.09365 0.18059 0.18963 186 4ZZ -0.07679 0.12070 0.02471 -0.04113 -0.01794 187 4XY 0.01982 -0.05383 -0.03844 -0.16274 0.15459 188 4XZ -0.03514 -0.11054 0.03180 -0.27246 -0.04333 189 4YZ -0.06354 -0.01713 0.07973 -0.13595 0.01765 151 152 153 154 155 V V V V V Eigenvalues -- 2.23788 2.26191 2.27835 2.27967 2.31631 1 1 C 1S -0.00557 0.00532 0.00965 0.03399 0.00909 2 2S -0.41141 0.13938 -0.07440 0.39041 0.43276 3 2PX -0.01859 0.06480 0.00248 0.10897 0.08116 4 2PY 0.01150 -0.03074 0.00398 0.00371 0.00153 5 2PZ -0.10840 -0.00034 -0.03921 0.01182 0.07798 6 3S 1.18206 -0.46801 -0.08649 -2.70721 -1.25789 7 3PX -0.20254 -0.05049 0.01225 0.05273 -0.20868 8 3PY -0.48298 -0.32930 0.09118 0.41658 -0.13426 9 3PZ 0.98507 0.22433 0.01560 -1.54082 -0.74923 10 4XX 0.10853 0.07281 -0.10165 0.20778 -0.01164 11 4YY 0.17441 0.21905 0.03703 -0.36097 -0.08174 12 4ZZ -0.23229 -0.31202 0.10396 0.07221 0.01482 13 4XY 0.04083 0.05013 -0.06662 0.00033 0.11231 14 4XZ -0.18065 -0.17626 0.04677 0.05640 0.06948 15 4YZ -0.24439 -0.18449 0.12472 0.10219 -0.24233 16 2 H 1S 0.20481 0.25670 -0.03033 -0.10105 -0.07107 17 2S 0.22837 0.13057 0.00986 -0.32801 -0.13286 18 3 C 1S 0.00650 -0.00847 -0.00424 -0.02784 -0.00784 19 2S 0.14730 -0.39033 0.04837 -0.38710 -0.16092 20 2PX -0.03571 -0.09687 0.04358 -0.05677 0.06070 21 2PY 0.02344 0.01855 -0.03634 0.07381 0.01273 22 2PZ 0.03842 -0.09395 0.00158 0.07266 0.00534 23 3S -1.50353 0.43023 0.05798 2.98651 1.41588 24 3PX -0.43848 0.26865 -0.04989 1.62221 0.77780 25 3PY 0.45596 0.09560 -0.01894 -0.60588 0.09623 26 3PZ -0.53617 0.04530 -0.07195 1.03322 0.66555 27 4XX 0.20396 0.09455 -0.04963 0.11180 0.12902 28 4YY -0.25713 -0.27267 0.05540 -0.15029 -0.08138 29 4ZZ -0.02046 0.19199 -0.01826 0.07049 0.03697 30 4XY 0.20488 0.14904 -0.11320 -0.06623 0.35773 31 4XZ 0.02501 -0.02042 -0.03438 0.03788 0.18231 32 4YZ 0.19408 -0.04932 0.06084 0.39504 0.33596 33 4 H 1S 0.02362 -0.00356 -0.00511 0.13785 0.13544 34 2S -0.16886 0.03414 -0.04986 0.46567 0.18517 35 5 C 1S -0.00650 -0.00847 -0.00424 0.02784 0.00784 36 2S -0.14730 -0.39033 0.04837 0.38710 0.16092 37 2PX 0.03571 -0.09687 0.04358 0.05677 -0.06070 38 2PY -0.02344 0.01855 -0.03634 -0.07381 -0.01273 39 2PZ 0.03842 0.09395 -0.00158 0.07266 0.00534 40 3S 1.50353 0.43023 0.05798 -2.98651 -1.41588 41 3PX 0.43848 0.26865 -0.04989 -1.62221 -0.77780 42 3PY -0.45596 0.09560 -0.01894 0.60588 -0.09623 43 3PZ -0.53617 -0.04530 0.07195 1.03322 0.66555 44 4XX -0.20396 0.09455 -0.04963 -0.11180 -0.12902 45 4YY 0.25713 -0.27267 0.05540 0.15029 0.08138 46 4ZZ 0.02046 0.19199 -0.01826 -0.07049 -0.03697 47 4XY -0.20488 0.14904 -0.11320 0.06623 -0.35773 48 4XZ 0.02501 0.02042 0.03438 0.03788 0.18231 49 4YZ 0.19408 0.04932 -0.06084 0.39504 0.33596 50 6 H 1S -0.02362 -0.00356 -0.00511 -0.13785 -0.13544 51 2S 0.16886 0.03414 -0.04986 -0.46567 -0.18517 52 7 C 1S 0.00557 0.00532 0.00965 -0.03399 -0.00909 53 2S 0.41141 0.13938 -0.07440 -0.39041 -0.43276 54 2PX 0.01859 0.06480 0.00248 -0.10897 -0.08116 55 2PY -0.01150 -0.03074 0.00398 -0.00371 -0.00153 56 2PZ -0.10840 0.00034 0.03921 0.01182 0.07798 57 3S -1.18206 -0.46801 -0.08649 2.70721 1.25789 58 3PX 0.20254 -0.05049 0.01225 -0.05273 0.20868 59 3PY 0.48298 -0.32930 0.09118 -0.41658 0.13426 60 3PZ 0.98507 -0.22433 -0.01560 -1.54082 -0.74923 61 4XX -0.10853 0.07281 -0.10165 -0.20778 0.01164 62 4YY -0.17441 0.21905 0.03703 0.36097 0.08174 63 4ZZ 0.23229 -0.31202 0.10396 -0.07221 -0.01482 64 4XY -0.04083 0.05013 -0.06662 -0.00033 -0.11231 65 4XZ -0.18065 0.17626 -0.04677 0.05640 0.06948 66 4YZ -0.24439 0.18449 -0.12472 0.10219 -0.24233 67 8 H 1S -0.20481 0.25670 -0.03033 0.10105 0.07107 68 2S -0.22837 0.13057 0.00986 0.32801 0.13286 69 9 C 1S -0.02877 0.01045 -0.00120 0.03964 -0.00490 70 2S -0.20250 0.03213 -0.03575 0.26128 0.17682 71 2PX -0.05587 -0.02814 0.00764 0.06285 0.00304 72 2PY 0.04033 -0.03763 0.00630 -0.06887 -0.02005 73 2PZ 0.01778 -0.02679 0.00365 0.02155 -0.08025 74 3S 1.56621 -0.13257 0.09466 -2.23600 -0.71198 75 3PX -0.23681 0.12560 -0.01093 0.52974 -0.13422 76 3PY -0.03464 -0.09398 0.07253 -0.37553 -0.17310 77 3PZ -0.42526 0.03963 0.02317 0.42852 -0.10872 78 4XX 0.08175 -0.38871 0.13227 -0.18314 -0.23220 79 4YY -0.11358 0.39949 -0.11250 0.26698 -0.01972 80 4ZZ 0.04743 0.01874 -0.00759 -0.08575 0.17151 81 4XY 0.18552 0.08568 -0.06143 0.08965 -0.19412 82 4XZ -0.20799 -0.03082 0.02799 0.28723 -0.10468 83 4YZ -0.19841 -0.12583 0.07566 0.24091 -0.15663 84 10 H 1S -0.06416 0.21061 -0.07422 0.05449 0.27870 85 2S -0.03948 -0.12928 -0.01760 0.00634 0.07745 86 11 H 1S -0.21147 -0.23793 0.09473 0.07613 0.00342 87 2S -0.02529 0.05149 0.00434 0.05056 0.07174 88 12 C 1S 0.02877 0.01045 -0.00120 -0.03964 0.00490 89 2S 0.20250 0.03213 -0.03575 -0.26128 -0.17682 90 2PX 0.05587 -0.02814 0.00764 -0.06285 -0.00304 91 2PY -0.04033 -0.03763 0.00630 0.06887 0.02005 92 2PZ 0.01778 0.02679 -0.00365 0.02155 -0.08025 93 3S -1.56621 -0.13257 0.09466 2.23600 0.71198 94 3PX 0.23681 0.12560 -0.01093 -0.52974 0.13422 95 3PY 0.03464 -0.09398 0.07253 0.37553 0.17310 96 3PZ -0.42526 -0.03963 -0.02317 0.42852 -0.10872 97 4XX -0.08175 -0.38871 0.13227 0.18314 0.23220 98 4YY 0.11358 0.39949 -0.11250 -0.26698 0.01972 99 4ZZ -0.04743 0.01874 -0.00759 0.08575 -0.17151 100 4XY -0.18552 0.08568 -0.06143 -0.08965 0.19412 101 4XZ -0.20799 0.03082 -0.02799 0.28723 -0.10468 102 4YZ -0.19841 0.12583 -0.07566 0.24091 -0.15663 103 13 H 1S 0.06416 0.21061 -0.07422 -0.05449 -0.27870 104 2S 0.03948 -0.12928 -0.01760 -0.00634 -0.07745 105 14 H 1S 0.21147 -0.23793 0.09473 -0.07613 -0.00342 106 2S 0.02529 0.05149 0.00434 -0.05056 -0.07174 107 15 C 1S 0.00000 -0.02078 0.00179 0.00000 0.00000 108 2S 0.00000 -0.16489 -0.25922 0.00000 0.00000 109 2PX 0.00000 -0.00921 -0.03892 0.00000 0.00000 110 2PY 0.00000 -0.04672 0.09832 0.00000 0.00000 111 2PZ 0.01189 0.00000 0.00000 -0.00292 -0.00325 112 3S 0.00000 0.59090 0.04815 0.00000 0.00000 113 3PX 0.00000 0.51298 0.30045 0.00000 0.00000 114 3PY 0.00000 -0.13807 -0.11387 0.00000 0.00000 115 3PZ -0.02065 0.00000 0.00000 0.01964 0.07508 116 4XX 0.00000 -0.25371 0.02164 0.00000 0.00000 117 4YY 0.00000 0.09952 -0.16147 0.00000 0.00000 118 4ZZ 0.00000 0.13380 0.16216 0.00000 0.00000 119 4XY 0.00000 -0.12154 -0.41592 0.00000 0.00000 120 4XZ -0.30586 0.00000 0.00000 -0.18076 0.26804 121 4YZ -0.06855 0.00000 0.00000 -0.02974 0.01240 122 16 C 1S 0.01491 0.00348 0.01780 0.01600 0.00403 123 2S 0.27103 0.31940 0.13505 0.31311 -0.15421 124 2PX -0.05493 -0.06938 0.01721 -0.03505 0.07483 125 2PY 0.02206 0.03487 -0.07130 0.03330 -0.05162 126 2PZ 0.03735 -0.14653 -0.10777 0.01078 0.00858 127 3S -0.86887 -0.06688 -0.33784 -1.37839 0.27154 128 3PX 0.28335 0.23801 0.05348 0.47098 -0.22035 129 3PY -0.17235 -0.29311 -0.21358 -0.07775 0.39878 130 3PZ 0.17930 0.40624 0.11726 0.43296 -0.34115 131 4XX 0.09139 0.16581 0.43010 0.05179 -0.04888 132 4YY -0.07153 0.00631 -0.28100 -0.07856 0.09078 133 4ZZ -0.03120 -0.19649 -0.10406 -0.01280 -0.01273 134 4XY 0.19328 0.05469 0.02436 -0.02647 -0.22288 135 4XZ -0.09554 0.03716 -0.00790 -0.13044 0.07109 136 4YZ -0.17015 -0.08256 -0.13971 -0.15400 0.14735 137 17 C 1S -0.01491 0.00348 0.01780 -0.01600 -0.00403 138 2S -0.27103 0.31940 0.13505 -0.31311 0.15421 139 2PX 0.05493 -0.06938 0.01721 0.03505 -0.07483 140 2PY -0.02206 0.03487 -0.07130 -0.03330 0.05162 141 2PZ 0.03735 0.14653 0.10777 0.01078 0.00858 142 3S 0.86887 -0.06688 -0.33784 1.37839 -0.27154 143 3PX -0.28335 0.23801 0.05348 -0.47098 0.22035 144 3PY 0.17235 -0.29311 -0.21358 0.07775 -0.39878 145 3PZ 0.17930 -0.40624 -0.11726 0.43296 -0.34115 146 4XX -0.09139 0.16581 0.43010 -0.05179 0.04888 147 4YY 0.07153 0.00631 -0.28100 0.07856 -0.09078 148 4ZZ 0.03120 -0.19649 -0.10406 0.01280 0.01273 149 4XY -0.19328 0.05469 0.02436 0.02647 0.22288 150 4XZ -0.09554 -0.03716 0.00790 -0.13044 0.07109 151 4YZ -0.17015 0.08256 0.13971 -0.15400 0.14735 152 18 H 1S 0.00000 -0.03631 0.21405 0.00000 0.00000 153 2S 0.00000 -0.19325 -0.14108 0.00000 0.00000 154 19 H 1S 0.04525 -0.13365 -0.10028 0.01123 0.03287 155 2S -0.06039 -0.12923 0.02264 -0.07231 0.17647 156 20 H 1S -0.04525 -0.13365 -0.10028 -0.01123 -0.03287 157 2S 0.06039 -0.12923 0.02264 0.07231 -0.17647 158 21 H 1S 0.00000 0.17699 0.00047 0.00000 0.00000 159 2S 0.00000 0.09295 0.15886 0.00000 0.00000 160 22 O 1S 0.01238 0.00448 -0.00621 0.00403 -0.01623 161 2S -0.03729 -0.00439 -0.18352 0.11883 0.13100 162 2PX -0.02210 0.04153 0.02288 -0.01168 0.02143 163 2PY 0.06417 -0.03346 -0.06787 -0.03184 -0.09274 164 2PZ -0.05309 -0.03833 -0.05799 -0.02382 0.06829 165 3S -0.28062 -0.04843 0.43759 -0.47471 0.11624 166 3PX -0.11904 -0.05823 0.08963 -0.06448 0.08305 167 3PY 0.01128 -0.09495 -0.00156 0.18771 0.12786 168 3PZ 0.01959 0.01201 0.15692 -0.03092 -0.01877 169 4XX -0.02277 0.12442 0.36628 -0.01375 0.00325 170 4YY -0.02301 -0.11658 -0.39514 -0.04707 -0.02078 171 4ZZ 0.06194 -0.00224 -0.03046 0.08238 -0.00995 172 4XY -0.15838 -0.00785 -0.30360 -0.16328 0.12837 173 4XZ -0.12144 -0.04201 -0.14735 -0.05264 0.12219 174 4YZ -0.08450 -0.00382 0.07856 -0.07080 0.08448 175 23 O 1S -0.01238 0.00448 -0.00621 -0.00403 0.01623 176 2S 0.03729 -0.00439 -0.18352 -0.11883 -0.13100 177 2PX 0.02210 0.04153 0.02288 0.01168 -0.02143 178 2PY -0.06417 -0.03346 -0.06787 0.03184 0.09274 179 2PZ -0.05309 0.03833 0.05799 -0.02382 0.06829 180 3S 0.28062 -0.04843 0.43759 0.47471 -0.11624 181 3PX 0.11904 -0.05823 0.08963 0.06448 -0.08305 182 3PY -0.01128 -0.09495 -0.00156 -0.18771 -0.12786 183 3PZ 0.01959 -0.01201 -0.15692 -0.03092 -0.01877 184 4XX 0.02277 0.12442 0.36628 0.01375 -0.00325 185 4YY 0.02301 -0.11658 -0.39514 0.04707 0.02078 186 4ZZ -0.06194 -0.00224 -0.03046 -0.08238 0.00995 187 4XY 0.15838 -0.00785 -0.30360 0.16328 -0.12837 188 4XZ -0.12144 0.04201 0.14735 -0.05264 0.12219 189 4YZ -0.08450 0.00382 -0.07856 -0.07080 0.08448 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37242 2.41460 2.44861 2.45990 1 1 C 1S 0.00690 -0.00115 -0.04138 -0.04636 -0.04077 2 2S 0.04014 -0.08573 -0.23464 -0.11361 -0.13581 3 2PX 0.04310 -0.06773 0.20423 0.03156 0.03702 4 2PY 0.00234 0.03658 -0.17540 -0.06179 -0.05379 5 2PZ 0.02370 0.01543 -0.00082 0.06381 0.04915 6 3S -0.34582 0.97712 1.35369 1.45020 1.20205 7 3PX 0.08014 0.16986 0.13638 -0.04462 -0.04115 8 3PY 0.18396 -0.13994 -0.40500 -0.23107 -0.07843 9 3PZ -0.20252 0.25315 0.54573 0.40189 0.31068 10 4XX -0.37496 -0.17797 0.21989 -0.20011 -0.10025 11 4YY 0.38335 -0.01986 -0.22996 -0.20337 -0.10551 12 4ZZ -0.00958 0.27806 -0.03615 0.38135 0.18518 13 4XY -0.27645 -0.12376 -0.06763 -0.26012 -0.20451 14 4XZ -0.11987 0.24559 0.02864 -0.03963 -0.02791 15 4YZ 0.31086 -0.12083 -0.19707 -0.27608 -0.14359 16 2 H 1S 0.03965 -0.18847 -0.01147 -0.30315 -0.18015 17 2S -0.08650 0.06093 0.08239 0.13067 0.07491 18 3 C 1S -0.01387 0.00046 -0.02121 0.02174 0.01320 19 2S -0.19082 0.19480 -0.13247 0.14299 0.00270 20 2PX -0.01734 0.09980 -0.10354 0.01284 -0.03385 21 2PY -0.07006 -0.00136 0.01411 -0.00981 0.00459 22 2PZ -0.14392 -0.04807 0.14072 -0.00513 -0.02418 23 3S 0.38082 -0.42355 0.31393 -0.75954 -0.56998 24 3PX 0.14777 -0.45768 0.21080 -0.39510 -0.18491 25 3PY -0.16633 -0.00418 -0.11282 0.10197 0.02942 26 3PZ 0.07886 0.10484 0.32844 0.11486 0.19346 27 4XX -0.25351 -0.11737 0.06498 -0.27141 -0.18622 28 4YY -0.03197 0.06875 -0.25884 0.15996 0.10643 29 4ZZ 0.23286 0.08410 0.17467 0.11147 0.09010 30 4XY -0.35920 -0.21551 0.13233 0.15082 0.12154 31 4XZ -0.02009 0.24322 -0.27180 -0.06911 -0.05067 32 4YZ 0.19058 0.00271 -0.39755 0.04991 0.07069 33 4 H 1S -0.00747 -0.15596 0.08261 0.16573 0.16401 34 2S 0.03370 0.02832 0.13020 -0.09794 -0.01895 35 5 C 1S -0.01387 -0.00046 0.02121 0.02174 0.01320 36 2S -0.19082 -0.19480 0.13247 0.14299 0.00270 37 2PX -0.01734 -0.09980 0.10354 0.01284 -0.03385 38 2PY -0.07006 0.00136 -0.01411 -0.00981 0.00459 39 2PZ 0.14392 -0.04807 0.14072 0.00513 0.02418 40 3S 0.38082 0.42355 -0.31393 -0.75954 -0.56998 41 3PX 0.14777 0.45768 -0.21080 -0.39510 -0.18491 42 3PY -0.16633 0.00418 0.11282 0.10197 0.02942 43 3PZ -0.07886 0.10484 0.32844 -0.11486 -0.19346 44 4XX -0.25351 0.11737 -0.06498 -0.27141 -0.18622 45 4YY -0.03197 -0.06875 0.25884 0.15996 0.10643 46 4ZZ 0.23286 -0.08410 -0.17467 0.11147 0.09010 47 4XY -0.35920 0.21551 -0.13233 0.15082 0.12154 48 4XZ 0.02009 0.24322 -0.27180 0.06911 0.05067 49 4YZ -0.19058 0.00271 -0.39755 -0.04991 -0.07069 50 6 H 1S -0.00747 0.15596 -0.08261 0.16573 0.16401 51 2S 0.03370 -0.02832 -0.13020 -0.09794 -0.01895 52 7 C 1S 0.00690 0.00115 0.04138 -0.04636 -0.04077 53 2S 0.04014 0.08573 0.23464 -0.11361 -0.13581 54 2PX 0.04310 0.06773 -0.20423 0.03156 0.03702 55 2PY 0.00234 -0.03658 0.17540 -0.06179 -0.05379 56 2PZ -0.02370 0.01543 -0.00082 -0.06381 -0.04915 57 3S -0.34582 -0.97712 -1.35369 1.45020 1.20205 58 3PX 0.08014 -0.16986 -0.13638 -0.04462 -0.04115 59 3PY 0.18396 0.13994 0.40500 -0.23107 -0.07843 60 3PZ 0.20252 0.25315 0.54573 -0.40189 -0.31068 61 4XX -0.37496 0.17797 -0.21989 -0.20011 -0.10025 62 4YY 0.38335 0.01986 0.22996 -0.20337 -0.10551 63 4ZZ -0.00958 -0.27806 0.03615 0.38135 0.18518 64 4XY -0.27645 0.12376 0.06763 -0.26012 -0.20451 65 4XZ 0.11987 0.24559 0.02864 0.03963 0.02791 66 4YZ -0.31086 -0.12083 -0.19707 0.27608 0.14359 67 8 H 1S 0.03965 0.18847 0.01147 -0.30315 -0.18015 68 2S -0.08650 -0.06093 -0.08239 0.13067 0.07491 69 9 C 1S -0.00989 -0.04395 -0.06539 0.02766 0.01964 70 2S 0.11067 -0.18046 -0.40604 0.12463 0.14304 71 2PX -0.01189 -0.04648 -0.02777 0.07778 0.05023 72 2PY 0.00160 0.00912 0.05076 -0.04282 -0.03773 73 2PZ -0.06534 -0.06953 -0.10563 -0.02623 -0.04188 74 3S 0.08863 1.42363 2.42276 -0.74758 -0.58967 75 3PX 0.02808 -0.39692 -0.84808 0.25915 0.22559 76 3PY 0.12453 0.47694 0.45766 -0.37591 -0.28598 77 3PZ 0.04171 -0.52462 -0.55171 -0.08887 -0.04076 78 4XX -0.03979 -0.19232 -0.30055 -0.14127 -0.10784 79 4YY 0.18746 -0.02667 0.01776 0.04479 0.05086 80 4ZZ -0.19291 0.18640 0.25471 0.11339 0.04781 81 4XY -0.02186 -0.23380 -0.40880 0.33671 0.26502 82 4XZ 0.13187 0.15130 -0.11098 0.03615 0.03384 83 4YZ -0.00181 -0.41658 0.17611 -0.07141 -0.07431 84 10 H 1S -0.05985 0.05039 0.15286 0.04290 0.02694 85 2S -0.01990 0.04194 0.03883 0.00954 0.00217 86 11 H 1S -0.03995 -0.10062 -0.04598 -0.08655 -0.07773 87 2S 0.09417 0.14567 -0.05674 -0.04102 -0.01090 88 12 C 1S -0.00989 0.04395 0.06539 0.02766 0.01964 89 2S 0.11067 0.18046 0.40604 0.12463 0.14304 90 2PX -0.01189 0.04648 0.02777 0.07778 0.05023 91 2PY 0.00160 -0.00912 -0.05076 -0.04282 -0.03773 92 2PZ 0.06534 -0.06953 -0.10563 0.02623 0.04188 93 3S 0.08863 -1.42363 -2.42276 -0.74758 -0.58967 94 3PX 0.02808 0.39692 0.84808 0.25915 0.22559 95 3PY 0.12453 -0.47694 -0.45766 -0.37591 -0.28598 96 3PZ -0.04171 -0.52462 -0.55171 0.08887 0.04076 97 4XX -0.03979 0.19232 0.30055 -0.14127 -0.10784 98 4YY 0.18746 0.02667 -0.01776 0.04479 0.05086 99 4ZZ -0.19291 -0.18640 -0.25471 0.11339 0.04781 100 4XY -0.02186 0.23380 0.40880 0.33671 0.26502 101 4XZ -0.13187 0.15130 -0.11098 -0.03615 -0.03384 102 4YZ 0.00181 -0.41658 0.17611 0.07141 0.07431 103 13 H 1S -0.05985 -0.05039 -0.15286 0.04290 0.02694 104 2S -0.01990 -0.04194 -0.03883 0.00954 0.00217 105 14 H 1S -0.03995 0.10062 0.04598 -0.08655 -0.07773 106 2S 0.09417 -0.14567 0.05674 -0.04102 -0.01090 107 15 C 1S -0.00061 0.00000 0.00000 0.01083 -0.00769 108 2S 0.01224 0.00000 0.00000 -0.07474 -0.05405 109 2PX 0.00927 0.00000 0.00000 -0.01253 -0.00979 110 2PY -0.00230 0.00000 0.00000 0.07591 -0.00548 111 2PZ 0.00000 0.00340 0.03744 0.00000 0.00000 112 3S -0.01727 0.00000 0.00000 -0.27351 0.26662 113 3PX -0.09397 0.00000 0.00000 -0.08542 0.16274 114 3PY -0.04714 0.00000 0.00000 -0.04692 0.01702 115 3PZ 0.00000 -0.00972 0.00778 0.00000 0.00000 116 4XX -0.05722 0.00000 0.00000 -0.24175 0.40551 117 4YY 0.06676 0.00000 0.00000 0.29323 -0.46633 118 4ZZ -0.00070 0.00000 0.00000 -0.02657 0.07581 119 4XY 0.08225 0.00000 0.00000 0.31864 -0.50246 120 4XZ 0.00000 -0.23681 -0.05654 0.00000 0.00000 121 4YZ 0.00000 -0.08085 -0.05164 0.00000 0.00000 122 16 C 1S 0.00090 0.00842 -0.00475 0.00022 0.01218 123 2S 0.03907 0.36742 0.19123 -0.20343 0.12987 124 2PX 0.00468 -0.08003 -0.06930 0.02472 -0.00173 125 2PY -0.01665 0.01829 0.02788 0.02983 0.03583 126 2PZ 0.00425 0.02380 0.00943 0.04393 -0.06341 127 3S -0.05869 -1.19233 -0.22134 0.17259 -0.29188 128 3PX 0.04685 0.35995 0.08286 -0.10397 0.26615 129 3PY 0.05284 -0.19460 -0.02655 -0.07221 -0.09021 130 3PZ -0.00568 0.59560 0.14927 -0.01956 0.04004 131 4XX -0.07717 0.06548 0.03469 0.15135 -0.17601 132 4YY 0.03417 -0.12207 -0.08445 -0.14920 0.21457 133 4ZZ 0.02162 -0.01837 0.00080 0.06695 -0.04111 134 4XY 0.00108 0.09725 0.02497 -0.08345 0.13341 135 4XZ 0.02110 0.01513 0.01859 -0.00583 0.03220 136 4YZ 0.03666 -0.06434 -0.01428 -0.02644 0.02741 137 17 C 1S 0.00090 -0.00842 0.00475 0.00022 0.01218 138 2S 0.03907 -0.36742 -0.19123 -0.20343 0.12987 139 2PX 0.00468 0.08003 0.06930 0.02472 -0.00173 140 2PY -0.01665 -0.01829 -0.02788 0.02983 0.03583 141 2PZ -0.00425 0.02380 0.00943 -0.04393 0.06341 142 3S -0.05869 1.19233 0.22134 0.17259 -0.29188 143 3PX 0.04685 -0.35995 -0.08286 -0.10397 0.26615 144 3PY 0.05284 0.19460 0.02655 -0.07221 -0.09021 145 3PZ 0.00568 0.59560 0.14927 0.01956 -0.04004 146 4XX -0.07717 -0.06548 -0.03469 0.15135 -0.17601 147 4YY 0.03417 0.12207 0.08445 -0.14920 0.21457 148 4ZZ 0.02162 0.01837 -0.00080 0.06695 -0.04111 149 4XY 0.00108 -0.09725 -0.02497 -0.08345 0.13341 150 4XZ -0.02110 0.01513 0.01859 0.00583 -0.03220 151 4YZ -0.03666 -0.06434 -0.01428 0.02644 -0.02741 152 18 H 1S -0.02872 0.00000 0.00000 -0.16006 0.26483 153 2S 0.06648 0.00000 0.00000 0.15911 -0.19535 154 19 H 1S 0.00816 -0.04329 -0.02862 -0.08293 0.05797 155 2S -0.01566 -0.13929 -0.05023 0.05004 -0.09759 156 20 H 1S 0.00816 0.04329 0.02862 -0.08293 0.05797 157 2S -0.01566 0.13929 0.05023 0.05004 -0.09759 158 21 H 1S 0.02408 0.00000 0.00000 0.21020 -0.31993 159 2S -0.04660 0.00000 0.00000 -0.07595 0.17242 160 22 O 1S -0.00186 0.00997 0.00039 -0.00026 -0.00142 161 2S 0.00646 -0.05961 -0.09277 -0.04561 -0.07392 162 2PX -0.00470 -0.01784 -0.01647 -0.01276 0.04432 163 2PY -0.00125 0.06187 0.03364 -0.03634 0.04356 164 2PZ -0.00528 -0.02894 -0.01157 -0.01815 0.00052 165 3S 0.00995 -0.20622 0.11765 0.07751 0.24182 166 3PX 0.01453 -0.07311 0.01739 0.08131 -0.13225 167 3PY -0.01074 -0.02365 -0.06055 0.19558 -0.30240 168 3PZ 0.00900 -0.02837 0.04089 0.07112 0.04095 169 4XX -0.08908 0.00543 -0.04701 0.09336 -0.14444 170 4YY 0.08110 -0.01607 0.01833 -0.08838 0.09020 171 4ZZ -0.00839 0.03699 0.02053 -0.00552 0.05432 172 4XY 0.04390 -0.15722 -0.10824 -0.00667 -0.00263 173 4XZ 0.06610 -0.12427 -0.02261 0.22311 -0.34965 174 4YZ -0.02171 -0.07592 -0.02414 0.19256 -0.25672 175 23 O 1S -0.00186 -0.00997 -0.00039 -0.00026 -0.00142 176 2S 0.00646 0.05961 0.09277 -0.04561 -0.07392 177 2PX -0.00470 0.01784 0.01647 -0.01276 0.04432 178 2PY -0.00125 -0.06187 -0.03364 -0.03634 0.04356 179 2PZ 0.00528 -0.02894 -0.01157 0.01815 -0.00052 180 3S 0.00995 0.20622 -0.11765 0.07751 0.24182 181 3PX 0.01453 0.07311 -0.01739 0.08131 -0.13225 182 3PY -0.01074 0.02365 0.06055 0.19558 -0.30240 183 3PZ -0.00900 -0.02837 0.04089 -0.07112 -0.04095 184 4XX -0.08908 -0.00543 0.04701 0.09336 -0.14444 185 4YY 0.08110 0.01607 -0.01833 -0.08838 0.09020 186 4ZZ -0.00839 -0.03699 -0.02053 -0.00552 0.05432 187 4XY 0.04390 0.15722 0.10824 -0.00667 -0.00263 188 4XZ -0.06610 -0.12427 -0.02261 -0.22311 0.34965 189 4YZ 0.02171 -0.07592 -0.02414 -0.19256 0.25672 161 162 163 164 165 V V V V V Eigenvalues -- 2.46404 2.48233 2.51091 2.55033 2.59077 1 1 C 1S -0.02517 0.01472 -0.05077 0.00066 -0.01785 2 2S -0.37442 0.05426 -1.35964 0.30933 -0.07754 3 2PX -0.00637 0.03258 0.05696 0.01844 -0.04296 4 2PY -0.05365 -0.00857 -0.04880 -0.04027 -0.01669 5 2PZ -0.08968 -0.03631 -0.26532 0.08182 0.01837 6 3S 0.92490 -0.29334 3.35995 -0.33512 0.42566 7 3PX 0.38456 0.01399 -0.07885 0.27502 0.01281 8 3PY -0.05918 -0.22941 -0.14475 -0.10545 -0.00024 9 3PZ 0.57310 0.20912 1.97254 -0.28087 0.26060 10 4XX 0.06294 -0.00081 0.22469 -0.06610 0.19164 11 4YY -0.05123 -0.00697 0.02793 -0.05663 -0.01799 12 4ZZ 0.01538 0.01966 0.02876 0.02547 -0.16632 13 4XY -0.03770 -0.03440 -0.07086 -0.01856 -0.11930 14 4XZ -0.02563 -0.00002 0.02006 0.01543 -0.05939 15 4YZ -0.15022 -0.02456 0.04526 -0.11444 0.04493 16 2 H 1S -0.03253 0.07608 0.08007 -0.04842 0.08543 17 2S 0.14738 0.08427 0.41573 -0.09975 0.05676 18 3 C 1S -0.00592 -0.01123 -0.03359 0.00078 0.00612 19 2S -0.26030 -0.07195 -0.50556 -0.00682 -0.26908 20 2PX -0.08626 -0.00330 -0.19657 0.02263 -0.13503 21 2PY 0.02307 -0.02241 0.01188 0.00400 -0.01091 22 2PZ 0.00802 0.02997 0.09939 -0.01656 0.04624 23 3S 0.18462 0.24989 -0.15486 0.34897 -0.00047 24 3PX 0.23423 0.03389 -0.35070 0.25969 -0.00323 25 3PY 0.04585 0.14514 0.34453 -0.04171 0.09639 26 3PZ -0.07743 -0.15942 0.42977 -0.09097 0.02891 27 4XX 0.15098 0.04466 0.15483 0.01754 0.00474 28 4YY -0.09199 -0.09052 -0.25622 0.02143 0.06738 29 4ZZ -0.00080 0.03983 0.15249 -0.02367 0.00974 30 4XY 0.02376 -0.05523 -0.14273 0.05767 0.03973 31 4XZ 0.08439 -0.01297 0.04090 0.05357 0.09430 32 4YZ 0.06424 -0.00807 0.02018 -0.01093 -0.00511 33 4 H 1S -0.04752 -0.08409 -0.14959 -0.00693 -0.03564 34 2S 0.05819 -0.05799 -0.00382 0.04989 -0.00682 35 5 C 1S 0.00592 0.01123 0.03359 -0.00078 0.00612 36 2S 0.26030 0.07195 0.50556 0.00682 -0.26908 37 2PX 0.08626 0.00330 0.19657 -0.02263 -0.13503 38 2PY -0.02307 0.02241 -0.01188 -0.00400 -0.01091 39 2PZ 0.00802 0.02997 0.09939 -0.01656 -0.04624 40 3S -0.18462 -0.24989 0.15486 -0.34897 -0.00047 41 3PX -0.23423 -0.03389 0.35070 -0.25969 -0.00323 42 3PY -0.04585 -0.14514 -0.34453 0.04171 0.09639 43 3PZ -0.07743 -0.15942 0.42977 -0.09097 -0.02891 44 4XX -0.15098 -0.04466 -0.15483 -0.01754 0.00474 45 4YY 0.09199 0.09052 0.25622 -0.02143 0.06738 46 4ZZ 0.00080 -0.03983 -0.15249 0.02367 0.00974 47 4XY -0.02376 0.05523 0.14273 -0.05767 0.03973 48 4XZ 0.08439 -0.01297 0.04090 0.05357 -0.09430 49 4YZ 0.06424 -0.00807 0.02018 -0.01093 0.00511 50 6 H 1S 0.04752 0.08409 0.14959 0.00693 -0.03564 51 2S -0.05819 0.05799 0.00382 -0.04989 -0.00682 52 7 C 1S 0.02517 -0.01472 0.05077 -0.00066 -0.01785 53 2S 0.37442 -0.05426 1.35964 -0.30933 -0.07754 54 2PX 0.00637 -0.03258 -0.05696 -0.01844 -0.04296 55 2PY 0.05365 0.00857 0.04880 0.04027 -0.01669 56 2PZ -0.08968 -0.03631 -0.26532 0.08182 -0.01837 57 3S -0.92490 0.29334 -3.35995 0.33512 0.42566 58 3PX -0.38456 -0.01399 0.07885 -0.27502 0.01281 59 3PY 0.05918 0.22941 0.14475 0.10545 -0.00024 60 3PZ 0.57310 0.20912 1.97254 -0.28087 -0.26060 61 4XX -0.06294 0.00081 -0.22469 0.06610 0.19164 62 4YY 0.05123 0.00697 -0.02793 0.05663 -0.01799 63 4ZZ -0.01538 -0.01966 -0.02876 -0.02547 -0.16632 64 4XY 0.03770 0.03440 0.07086 0.01856 -0.11930 65 4XZ -0.02563 -0.00002 0.02006 0.01543 0.05939 66 4YZ -0.15022 -0.02456 0.04526 -0.11444 -0.04493 67 8 H 1S 0.03253 -0.07608 -0.08007 0.04842 0.08543 68 2S -0.14738 -0.08427 -0.41573 0.09975 0.05676 69 9 C 1S -0.03940 -0.01895 -0.05940 -0.02278 0.01115 70 2S -0.22514 -0.11941 -0.62892 -0.30934 0.06239 71 2PX -0.01623 -0.00556 -0.04557 -0.00683 0.02313 72 2PY 0.03934 -0.02034 0.08230 -0.08464 -0.02797 73 2PZ -0.04873 -0.02427 0.01854 -0.03710 -0.04629 74 3S 1.61633 0.64266 3.58836 0.85108 -0.27476 75 3PX -0.00536 -0.00379 -0.90840 0.27185 0.08394 76 3PY 0.67857 0.25395 0.36217 0.79644 -0.14048 77 3PZ -0.41723 -0.32873 -0.95407 -0.26326 0.01698 78 4XX 0.33138 0.01905 -0.14382 0.26097 0.04188 79 4YY -0.49439 -0.11666 0.24174 -0.31516 -0.01619 80 4ZZ 0.14913 0.08576 0.00057 0.11132 -0.01314 81 4XY -0.11233 -0.01611 0.02115 -0.13504 0.05707 82 4XZ 0.37730 0.05209 0.18170 0.13087 0.01919 83 4YZ 0.18556 -0.02833 -0.21197 0.05989 -0.06262 84 10 H 1S -0.45611 -0.09673 -0.08307 -0.31395 0.00654 85 2S 0.06301 0.04378 0.06271 -0.05507 -0.01005 86 11 H 1S 0.33641 0.05014 -0.39267 0.27392 -0.02143 87 2S -0.01504 0.07690 -0.07865 0.18957 -0.00029 88 12 C 1S 0.03940 0.01895 0.05940 0.02278 0.01115 89 2S 0.22514 0.11941 0.62892 0.30934 0.06239 90 2PX 0.01623 0.00556 0.04557 0.00683 0.02313 91 2PY -0.03934 0.02034 -0.08230 0.08464 -0.02797 92 2PZ -0.04873 -0.02427 0.01854 -0.03710 0.04629 93 3S -1.61633 -0.64266 -3.58836 -0.85108 -0.27476 94 3PX 0.00536 0.00379 0.90840 -0.27185 0.08394 95 3PY -0.67857 -0.25395 -0.36217 -0.79644 -0.14048 96 3PZ -0.41723 -0.32873 -0.95407 -0.26326 -0.01698 97 4XX -0.33138 -0.01905 0.14382 -0.26097 0.04188 98 4YY 0.49439 0.11666 -0.24174 0.31516 -0.01619 99 4ZZ -0.14913 -0.08576 -0.00057 -0.11132 -0.01314 100 4XY 0.11233 0.01611 -0.02115 0.13504 0.05707 101 4XZ 0.37730 0.05209 0.18170 0.13087 -0.01919 102 4YZ 0.18556 -0.02833 -0.21197 0.05989 0.06262 103 13 H 1S 0.45611 0.09673 0.08307 0.31395 0.00654 104 2S -0.06301 -0.04378 -0.06271 0.05507 -0.01005 105 14 H 1S -0.33641 -0.05014 0.39267 -0.27392 -0.02143 106 2S 0.01504 -0.07690 0.07865 -0.18957 -0.00029 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.06993 108 2S 0.00000 0.00000 0.00000 0.00000 -0.52149 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.23152 110 2PY 0.00000 0.00000 0.00000 0.00000 0.55452 111 2PZ -0.03668 -0.03966 -0.07820 -0.03362 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -2.02848 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.12596 114 3PY 0.00000 0.00000 0.00000 0.00000 0.79014 115 3PZ -0.01441 -0.01444 -0.18228 -0.15536 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.36147 117 4YY 0.00000 0.00000 0.00000 0.00000 -0.23382 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.04863 119 4XY 0.00000 0.00000 0.00000 0.00000 0.43904 120 4XZ -0.14736 0.03248 0.17294 0.22887 0.00000 121 4YZ -0.08036 0.03107 0.23900 0.26916 0.00000 122 16 C 1S -0.00211 -0.01722 -0.04822 -0.00493 0.03522 123 2S -0.31530 0.27836 -0.86478 0.23774 0.02502 124 2PX 0.07606 -0.03834 0.18677 0.02761 0.07882 125 2PY -0.08210 0.05419 -0.10800 -0.02429 -0.21282 126 2PZ 0.04987 -0.15661 -0.11624 -0.15364 -0.14399 127 3S 0.49770 0.67064 3.60634 0.15357 -0.72515 128 3PX -0.48428 -0.09031 -1.56892 -0.42235 0.54809 129 3PY -0.00151 0.79664 0.36998 0.77067 -0.38386 130 3PZ 0.06802 -0.67668 -1.45992 -0.33611 0.20858 131 4XX 0.10099 -0.66174 -0.04027 -0.00376 0.04278 132 4YY 0.04175 0.38387 0.05041 -0.24735 -0.08911 133 4ZZ -0.08095 0.23531 0.13792 0.23371 0.08973 134 4XY 0.05381 0.05120 0.13017 -0.07095 0.38285 135 4XZ 0.27287 0.03691 -0.05454 -0.38533 -0.02218 136 4YZ 0.24098 -0.17457 0.00346 -0.43038 0.05005 137 17 C 1S 0.00211 0.01722 0.04822 0.00493 0.03522 138 2S 0.31530 -0.27836 0.86478 -0.23774 0.02502 139 2PX -0.07606 0.03834 -0.18677 -0.02761 0.07882 140 2PY 0.08210 -0.05419 0.10800 0.02429 -0.21282 141 2PZ 0.04987 -0.15661 -0.11624 -0.15364 0.14399 142 3S -0.49770 -0.67064 -3.60634 -0.15357 -0.72515 143 3PX 0.48428 0.09031 1.56892 0.42235 0.54809 144 3PY 0.00151 -0.79664 -0.36998 -0.77067 -0.38386 145 3PZ 0.06802 -0.67668 -1.45992 -0.33611 -0.20858 146 4XX -0.10099 0.66174 0.04027 0.00376 0.04278 147 4YY -0.04175 -0.38387 -0.05041 0.24735 -0.08911 148 4ZZ 0.08095 -0.23531 -0.13792 -0.23371 0.08973 149 4XY -0.05381 -0.05120 -0.13017 0.07095 0.38285 150 4XZ 0.27287 0.03691 -0.05454 -0.38533 0.02218 151 4YZ 0.24098 -0.17457 0.00346 -0.43038 -0.05005 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05137 153 2S 0.00000 0.00000 0.00000 0.00000 0.09246 154 19 H 1S -0.06755 0.22000 0.12548 0.21418 0.04134 155 2S 0.04535 0.13746 0.45833 0.20311 -0.21091 156 20 H 1S 0.06755 -0.22000 -0.12548 -0.21418 0.04134 157 2S -0.04535 -0.13746 -0.45833 -0.20311 -0.21091 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.09876 159 2S 0.00000 0.00000 0.00000 0.00000 0.16899 160 22 O 1S -0.00433 -0.00645 -0.00307 0.00866 -0.05992 161 2S 0.05244 -0.12585 -0.01328 -0.09590 -0.88788 162 2PX 0.00579 -0.07365 0.00263 -0.02449 0.01890 163 2PY -0.00550 -0.01810 -0.02187 0.00399 -0.02165 164 2PZ 0.04875 -0.04544 0.02104 -0.04007 -0.08841 165 3S 0.14266 0.46193 0.69255 0.28285 2.91859 166 3PX -0.02282 0.34441 0.10304 0.12669 0.15650 167 3PY -0.07715 0.06065 -0.31791 -0.14782 -0.12626 168 3PZ -0.11238 0.20581 -0.01299 0.04841 1.22954 169 4XX 0.11180 0.33016 -0.01592 -0.20964 -0.45720 170 4YY -0.08748 -0.43098 0.12599 0.24954 -0.20946 171 4ZZ -0.04317 0.03488 -0.15342 -0.01671 0.38893 172 4XY 0.03059 -0.14823 0.32955 0.17572 -0.29691 173 4XZ -0.16155 0.30299 0.06335 0.16867 0.11735 174 4YZ 0.01623 -0.01562 0.06767 -0.04730 0.07661 175 23 O 1S 0.00433 0.00645 0.00307 -0.00866 -0.05992 176 2S -0.05244 0.12585 0.01328 0.09590 -0.88788 177 2PX -0.00579 0.07365 -0.00263 0.02449 0.01890 178 2PY 0.00550 0.01810 0.02187 -0.00399 -0.02165 179 2PZ 0.04875 -0.04544 0.02104 -0.04007 0.08841 180 3S -0.14266 -0.46193 -0.69255 -0.28285 2.91859 181 3PX 0.02282 -0.34441 -0.10304 -0.12669 0.15650 182 3PY 0.07715 -0.06065 0.31791 0.14782 -0.12626 183 3PZ -0.11238 0.20581 -0.01299 0.04841 -1.22954 184 4XX -0.11180 -0.33016 0.01592 0.20964 -0.45720 185 4YY 0.08748 0.43098 -0.12599 -0.24954 -0.20946 186 4ZZ 0.04317 -0.03488 0.15342 0.01671 0.38893 187 4XY -0.03059 0.14823 -0.32955 -0.17572 -0.29691 188 4XZ -0.16155 0.30299 0.06335 0.16867 -0.11735 189 4YZ 0.01623 -0.01562 0.06767 -0.04730 -0.07661 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64877 2.67413 2.69190 2.70154 1 1 C 1S -0.05413 0.05194 -0.02390 0.00078 -0.03850 2 2S 0.04564 0.62932 -0.08568 -0.04812 -0.13504 3 2PX -0.18914 0.17895 -0.15339 0.29820 0.10039 4 2PY 0.00931 -0.04059 0.03459 -0.13810 -0.04855 5 2PZ 0.15267 0.03799 0.05986 -0.07918 0.04816 6 3S 1.38324 -3.38544 1.14443 -0.30698 0.97435 7 3PX -0.30097 0.49047 -0.16046 0.94186 0.14621 8 3PY -0.05252 0.08668 -0.27448 -0.47245 -0.25861 9 3PZ 0.60160 -1.77741 0.46389 -0.09672 0.30747 10 4XX 0.51748 -0.11919 0.19363 -0.12383 -0.13599 11 4YY -0.18385 0.23225 -0.17980 0.30631 0.17222 12 4ZZ -0.40610 -0.20143 0.06955 -0.24830 -0.04771 13 4XY -0.49749 0.14829 0.13577 -0.23655 -0.36070 14 4XZ -0.21680 0.23654 -0.02118 0.64356 0.00347 15 4YZ 0.06504 0.01227 -0.20370 -0.24686 -0.02788 16 2 H 1S 0.21216 0.07821 -0.05457 0.12658 0.00981 17 2S 0.01095 -0.32956 0.18039 -0.07054 0.05833 18 3 C 1S 0.03415 -0.09825 0.01677 -0.02484 -0.03171 19 2S 0.01161 -0.30065 0.03275 0.09106 0.02902 20 2PX -0.31086 0.14283 -0.04409 0.24030 -0.02443 21 2PY 0.05893 -0.02229 0.02892 -0.07515 -0.00741 22 2PZ 0.28022 0.22329 0.07149 -0.04758 0.26000 23 3S -0.97723 5.02889 -0.68732 1.02051 0.61510 24 3PX -0.54181 1.79957 -0.53132 0.46965 -0.13226 25 3PY 0.11737 -0.58150 0.31138 -0.10568 0.14391 26 3PZ 0.03690 1.51082 0.19725 -0.40682 0.46376 27 4XX -0.17621 0.09104 -0.07270 0.44481 -0.32398 28 4YY 0.27193 -0.60354 0.01130 -0.11510 -0.16626 29 4ZZ -0.12338 0.52914 0.12838 -0.21171 0.48005 30 4XY -0.01302 -0.27537 0.31300 -0.26518 -0.09510 31 4XZ 0.38477 0.21216 0.24041 -0.16970 -0.00809 32 4YZ -0.06318 -0.11783 -0.26701 0.07474 0.30696 33 4 H 1S -0.10218 -0.23670 -0.04221 -0.12053 0.05025 34 2S -0.06380 0.54346 -0.05494 0.11276 -0.04508 35 5 C 1S 0.03415 0.09825 -0.01677 -0.02484 0.03171 36 2S 0.01161 0.30065 -0.03275 0.09106 -0.02902 37 2PX -0.31086 -0.14283 0.04409 0.24030 0.02443 38 2PY 0.05893 0.02229 -0.02892 -0.07515 0.00741 39 2PZ -0.28022 0.22329 0.07149 0.04758 0.26000 40 3S -0.97723 -5.02889 0.68732 1.02051 -0.61510 41 3PX -0.54181 -1.79957 0.53132 0.46965 0.13226 42 3PY 0.11737 0.58150 -0.31138 -0.10568 -0.14391 43 3PZ -0.03690 1.51082 0.19725 0.40682 0.46376 44 4XX -0.17621 -0.09104 0.07270 0.44481 0.32398 45 4YY 0.27193 0.60354 -0.01130 -0.11510 0.16626 46 4ZZ -0.12338 -0.52914 -0.12838 -0.21171 -0.48005 47 4XY -0.01302 0.27537 -0.31300 -0.26518 0.09510 48 4XZ -0.38477 0.21216 0.24041 0.16970 -0.00809 49 4YZ 0.06318 -0.11783 -0.26701 -0.07474 0.30696 50 6 H 1S -0.10218 0.23670 0.04221 -0.12053 -0.05025 51 2S -0.06380 -0.54346 0.05494 0.11276 0.04508 52 7 C 1S -0.05413 -0.05194 0.02390 0.00078 0.03850 53 2S 0.04564 -0.62932 0.08568 -0.04812 0.13504 54 2PX -0.18914 -0.17895 0.15339 0.29820 -0.10039 55 2PY 0.00931 0.04059 -0.03459 -0.13810 0.04855 56 2PZ -0.15267 0.03799 0.05986 0.07918 0.04816 57 3S 1.38324 3.38544 -1.14443 -0.30698 -0.97435 58 3PX -0.30097 -0.49047 0.16046 0.94186 -0.14621 59 3PY -0.05252 -0.08668 0.27448 -0.47245 0.25861 60 3PZ -0.60160 -1.77741 0.46389 0.09672 0.30747 61 4XX 0.51748 0.11919 -0.19363 -0.12383 0.13599 62 4YY -0.18385 -0.23225 0.17980 0.30631 -0.17222 63 4ZZ -0.40610 0.20143 -0.06955 -0.24830 0.04771 64 4XY -0.49749 -0.14829 -0.13577 -0.23655 0.36070 65 4XZ 0.21680 0.23654 -0.02118 -0.64356 0.00347 66 4YZ -0.06504 0.01227 -0.20370 0.24686 -0.02788 67 8 H 1S 0.21216 -0.07821 0.05457 0.12658 -0.00981 68 2S 0.01095 0.32956 -0.18039 -0.07054 -0.05833 69 9 C 1S 0.02390 0.03328 0.04115 0.03997 -0.00899 70 2S -0.03240 0.11075 -0.09439 -0.08824 0.10460 71 2PX 0.10330 0.06904 -0.00118 0.13514 -0.07857 72 2PY -0.09882 -0.07553 0.02225 -0.13931 0.11322 73 2PZ -0.10499 0.03640 0.20039 -0.05918 0.08085 74 3S -0.42211 -1.90252 -0.33721 -0.74429 0.19427 75 3PX 0.14163 0.36545 -0.32596 0.26553 -0.41944 76 3PY -0.21715 -0.22285 0.09240 -0.26655 0.00309 77 3PZ 0.01072 0.55338 0.58781 -0.23394 0.51657 78 4XX 0.14040 0.16698 0.38156 -0.00638 0.12919 79 4YY -0.03600 -0.00306 0.40773 -0.05008 0.02428 80 4ZZ -0.03374 -0.12047 -0.64048 0.13749 -0.21832 81 4XY 0.16104 -0.00155 -0.01977 0.31309 -0.22978 82 4XZ 0.12555 -0.05703 0.16670 0.19244 -0.27277 83 4YZ -0.17691 0.07112 -0.09538 -0.16366 0.20604 84 10 H 1S -0.06009 0.00911 -0.10637 -0.05584 0.09894 85 2S 0.05514 0.06570 0.07642 -0.01117 -0.02806 86 11 H 1S -0.04858 0.11854 -0.13751 -0.01476 0.01258 87 2S -0.02622 0.00976 0.01624 0.00722 -0.16677 88 12 C 1S 0.02390 -0.03328 -0.04115 0.03997 0.00899 89 2S -0.03240 -0.11075 0.09439 -0.08824 -0.10460 90 2PX 0.10330 -0.06904 0.00118 0.13514 0.07857 91 2PY -0.09882 0.07553 -0.02225 -0.13931 -0.11322 92 2PZ 0.10499 0.03640 0.20039 0.05918 0.08085 93 3S -0.42211 1.90252 0.33721 -0.74429 -0.19427 94 3PX 0.14163 -0.36545 0.32596 0.26553 0.41944 95 3PY -0.21715 0.22285 -0.09240 -0.26655 -0.00309 96 3PZ -0.01072 0.55338 0.58781 0.23394 0.51657 97 4XX 0.14040 -0.16698 -0.38156 -0.00638 -0.12919 98 4YY -0.03600 0.00306 -0.40773 -0.05008 -0.02428 99 4ZZ -0.03374 0.12047 0.64048 0.13749 0.21832 100 4XY 0.16104 0.00155 0.01977 0.31309 0.22978 101 4XZ -0.12555 -0.05703 0.16670 -0.19244 -0.27277 102 4YZ 0.17691 0.07112 -0.09538 0.16366 0.20604 103 13 H 1S -0.06009 -0.00911 0.10637 -0.05584 -0.09894 104 2S 0.05514 -0.06570 -0.07642 -0.01117 0.02806 105 14 H 1S -0.04858 -0.11854 0.13751 -0.01476 -0.01258 106 2S -0.02622 -0.00976 -0.01624 0.00722 0.16677 107 15 C 1S -0.01811 0.00000 0.00000 0.00095 0.00000 108 2S 0.09350 0.00000 0.00000 0.00624 0.00000 109 2PX 0.06328 0.00000 0.00000 -0.00809 0.00000 110 2PY -0.13561 0.00000 0.00000 0.00710 0.00000 111 2PZ 0.00000 0.20420 0.03176 0.00000 -0.25216 112 3S 0.55613 0.00000 0.00000 0.01241 0.00000 113 3PX 0.05896 0.00000 0.00000 0.00054 0.00000 114 3PY -0.27096 0.00000 0.00000 0.04985 0.00000 115 3PZ 0.00000 0.27711 -0.03394 0.00000 -0.31141 116 4XX -0.08709 0.00000 0.00000 -0.01000 0.00000 117 4YY 0.13494 0.00000 0.00000 -0.04570 0.00000 118 4ZZ -0.07107 0.00000 0.00000 0.02742 0.00000 119 4XY -0.13215 0.00000 0.00000 0.02864 0.00000 120 4XZ 0.00000 0.18579 -0.04121 0.00000 -0.17853 121 4YZ 0.00000 -0.24080 -0.02576 0.00000 0.30083 122 16 C 1S -0.00055 0.02798 -0.03239 -0.00367 -0.03668 123 2S -0.09768 0.06967 0.02610 0.00386 -0.13787 124 2PX 0.02388 -0.00987 -0.04917 -0.04014 0.03655 125 2PY 0.07296 0.06517 0.05218 0.04977 -0.04108 126 2PZ 0.01529 0.16737 -0.13825 0.02819 -0.24575 127 3S 0.17641 -0.88736 1.13265 0.11544 1.35824 128 3PX -0.14011 -0.01768 -0.06091 -0.04154 -0.13451 129 3PY 0.05843 0.31567 0.02494 0.06630 -0.21485 130 3PZ -0.01169 0.39809 -0.47813 0.00549 -0.74117 131 4XX 0.04352 0.14325 -0.14216 0.01143 -0.14486 132 4YY 0.00109 0.15785 -0.14296 0.01814 -0.28341 133 4ZZ 0.00518 -0.30301 0.26162 -0.00724 0.47772 134 4XY -0.12458 -0.13192 -0.07356 -0.05768 0.03476 135 4XZ 0.03511 -0.07077 0.13428 -0.03431 0.16967 136 4YZ -0.04985 0.00770 0.01434 0.04386 0.04210 137 17 C 1S -0.00055 -0.02798 0.03239 -0.00367 0.03668 138 2S -0.09768 -0.06967 -0.02610 0.00386 0.13787 139 2PX 0.02388 0.00987 0.04917 -0.04014 -0.03655 140 2PY 0.07296 -0.06517 -0.05218 0.04977 0.04108 141 2PZ -0.01529 0.16737 -0.13825 -0.02819 -0.24575 142 3S 0.17641 0.88736 -1.13265 0.11544 -1.35824 143 3PX -0.14011 0.01768 0.06091 -0.04154 0.13451 144 3PY 0.05843 -0.31567 -0.02494 0.06630 0.21485 145 3PZ 0.01169 0.39809 -0.47813 -0.00549 -0.74117 146 4XX 0.04352 -0.14325 0.14216 0.01143 0.14486 147 4YY 0.00109 -0.15785 0.14296 0.01814 0.28341 148 4ZZ 0.00518 0.30301 -0.26162 -0.00724 -0.47772 149 4XY -0.12458 0.13192 0.07356 -0.05768 -0.03476 150 4XZ -0.03511 -0.07077 0.13428 0.03431 0.16967 151 4YZ 0.04985 0.00770 0.01434 -0.04386 0.04210 152 18 H 1S -0.00399 0.00000 0.00000 0.00064 0.00000 153 2S 0.00094 0.00000 0.00000 -0.03058 0.00000 154 19 H 1S -0.07155 0.06429 -0.11098 0.00689 -0.13248 155 2S 0.09420 0.03090 0.02663 -0.02252 0.14496 156 20 H 1S -0.07155 -0.06429 0.11098 0.00689 0.13248 157 2S 0.09420 -0.03090 -0.02663 -0.02252 -0.14496 158 21 H 1S -0.02424 0.00000 0.00000 0.00768 0.00000 159 2S -0.03178 0.00000 0.00000 -0.01818 0.00000 160 22 O 1S 0.01342 -0.02872 0.00077 0.00860 0.01841 161 2S 0.22213 -0.12036 -0.13263 0.02288 0.17833 162 2PX 0.00245 -0.00462 -0.01575 -0.00282 -0.01091 163 2PY 0.00284 -0.04674 0.03851 0.01590 0.03132 164 2PZ 0.02109 0.02671 -0.01906 0.00301 -0.01287 165 3S -0.73376 0.60867 0.29436 -0.16348 -0.55918 166 3PX -0.03285 0.08089 0.06899 -0.06907 -0.02546 167 3PY 0.03767 0.14279 -0.14032 0.05253 -0.18048 168 3PZ -0.31268 0.21024 0.11310 -0.03600 -0.24472 169 4XX 0.14225 -0.17428 -0.00752 -0.00099 0.11912 170 4YY 0.07721 -0.03779 0.00159 -0.03451 0.04858 171 4ZZ -0.15843 0.09898 0.00950 0.07965 -0.15048 172 4XY 0.02777 -0.10525 -0.07224 0.08330 0.09620 173 4XZ -0.02034 0.05613 -0.00448 -0.02036 -0.04151 174 4YZ -0.00327 0.10299 -0.03270 0.04731 -0.12652 175 23 O 1S 0.01342 0.02872 -0.00077 0.00860 -0.01841 176 2S 0.22213 0.12036 0.13263 0.02288 -0.17833 177 2PX 0.00245 0.00462 0.01575 -0.00282 0.01091 178 2PY 0.00284 0.04674 -0.03851 0.01590 -0.03132 179 2PZ -0.02109 0.02671 -0.01906 -0.00301 -0.01287 180 3S -0.73376 -0.60867 -0.29436 -0.16348 0.55918 181 3PX -0.03285 -0.08089 -0.06899 -0.06907 0.02546 182 3PY 0.03767 -0.14279 0.14032 0.05253 0.18048 183 3PZ 0.31268 0.21024 0.11310 0.03600 -0.24472 184 4XX 0.14225 0.17428 0.00752 -0.00099 -0.11912 185 4YY 0.07721 0.03779 -0.00159 -0.03451 -0.04858 186 4ZZ -0.15843 -0.09898 -0.00950 0.07965 0.15048 187 4XY 0.02777 0.10525 0.07224 0.08330 -0.09620 188 4XZ 0.02034 0.05613 -0.00448 0.02036 -0.04151 189 4YZ 0.00327 0.10299 -0.03270 -0.04731 -0.12652 171 172 173 174 175 V V V V V Eigenvalues -- 2.75480 2.76750 2.80348 2.88873 2.89681 1 1 C 1S -0.06137 -0.00199 -0.03634 -0.00858 -0.00697 2 2S -0.71431 -0.02014 -0.69379 -0.23886 -0.03850 3 2PX -0.07778 0.05729 0.03387 -0.06632 0.02089 4 2PY -0.09114 -0.01408 -0.01626 0.00756 -0.00010 5 2PZ 0.00836 -0.02068 -0.09558 -0.01196 -0.01433 6 3S 3.70988 -0.05210 1.82358 0.73368 0.16742 7 3PX -0.04718 0.21191 -0.13374 -0.13962 0.23517 8 3PY -0.30040 -0.05152 0.25770 0.09345 -0.08917 9 3PZ 1.68573 -0.06017 0.93287 0.35494 0.08108 10 4XX 0.07066 -0.06631 0.01642 0.06545 -0.01399 11 4YY -0.04683 0.05632 0.13142 0.00862 0.02633 12 4ZZ 0.18332 -0.01416 0.00460 0.03836 -0.02699 13 4XY -0.37414 0.02762 -0.04936 -0.01287 -0.01006 14 4XZ -0.12629 0.08863 -0.02997 -0.09304 0.06203 15 4YZ -0.15338 -0.04121 0.13470 0.04463 -0.03970 16 2 H 1S -0.12088 -0.01521 0.00916 -0.01746 0.00371 17 2S 0.40298 -0.00156 0.13153 0.08985 0.03049 18 3 C 1S 0.04009 -0.00684 -0.00404 0.00282 -0.00578 19 2S 0.23161 -0.07710 -0.23593 -0.02898 0.00806 20 2PX -0.13167 0.04106 -0.08869 -0.06103 0.01930 21 2PY 0.01060 -0.01547 -0.00218 0.01024 0.00755 22 2PZ 0.10293 -0.04754 -0.00632 0.06864 -0.00454 23 3S -2.98478 0.29199 -0.55118 -0.35889 0.15301 24 3PX -1.49621 0.16264 -0.29024 -0.31014 0.06301 25 3PY 0.51800 -0.01631 0.20640 0.09583 -0.01422 26 3PZ -0.56402 -0.02857 0.05683 0.11456 -0.07294 27 4XX -0.31669 0.07789 0.04148 -0.10148 0.03001 28 4YY 0.19127 -0.03668 0.04945 0.01637 -0.01638 29 4ZZ 0.14177 0.00678 -0.04348 0.10201 -0.02368 30 4XY 0.08874 -0.00783 -0.02208 0.02964 0.00272 31 4XZ -0.04732 -0.05947 -0.03043 0.04501 -0.02824 32 4YZ 0.17744 0.01889 0.14250 0.00259 0.00837 33 4 H 1S 0.10422 0.00498 0.00497 0.00118 -0.00085 34 2S -0.36872 0.02764 -0.07111 -0.05307 0.00963 35 5 C 1S -0.04009 -0.00684 0.00404 -0.00282 -0.00578 36 2S -0.23161 -0.07710 0.23593 0.02898 0.00806 37 2PX 0.13167 0.04106 0.08869 0.06103 0.01930 38 2PY -0.01060 -0.01547 0.00218 -0.01024 0.00755 39 2PZ 0.10293 0.04754 -0.00632 0.06864 0.00454 40 3S 2.98478 0.29199 0.55118 0.35889 0.15301 41 3PX 1.49621 0.16264 0.29024 0.31014 0.06301 42 3PY -0.51800 -0.01631 -0.20640 -0.09583 -0.01422 43 3PZ -0.56402 0.02857 0.05683 0.11456 0.07294 44 4XX 0.31669 0.07789 -0.04148 0.10148 0.03001 45 4YY -0.19127 -0.03668 -0.04945 -0.01637 -0.01638 46 4ZZ -0.14177 0.00678 0.04348 -0.10201 -0.02368 47 4XY -0.08874 -0.00783 0.02208 -0.02964 0.00272 48 4XZ -0.04732 0.05947 -0.03043 0.04501 0.02824 49 4YZ 0.17744 -0.01889 0.14250 0.00259 -0.00837 50 6 H 1S -0.10422 0.00498 -0.00497 -0.00118 -0.00085 51 2S 0.36872 0.02764 0.07111 0.05307 0.00963 52 7 C 1S 0.06137 -0.00199 0.03634 0.00858 -0.00697 53 2S 0.71431 -0.02014 0.69379 0.23886 -0.03850 54 2PX 0.07778 0.05729 -0.03387 0.06632 0.02089 55 2PY 0.09114 -0.01408 0.01626 -0.00756 -0.00010 56 2PZ 0.00836 0.02068 -0.09558 -0.01196 0.01433 57 3S -3.70988 -0.05210 -1.82358 -0.73368 0.16742 58 3PX 0.04718 0.21191 0.13374 0.13962 0.23517 59 3PY 0.30040 -0.05152 -0.25770 -0.09345 -0.08917 60 3PZ 1.68573 0.06017 0.93287 0.35494 -0.08108 61 4XX -0.07066 -0.06631 -0.01642 -0.06545 -0.01399 62 4YY 0.04683 0.05632 -0.13142 -0.00862 0.02633 63 4ZZ -0.18332 -0.01416 -0.00460 -0.03836 -0.02699 64 4XY 0.37414 0.02762 0.04936 0.01287 -0.01006 65 4XZ -0.12629 -0.08863 -0.02997 -0.09304 -0.06203 66 4YZ -0.15338 0.04121 0.13470 0.04463 0.03970 67 8 H 1S 0.12088 -0.01521 -0.00916 0.01746 0.00371 68 2S -0.40298 -0.00156 -0.13153 -0.08985 0.03049 69 9 C 1S -0.04106 0.00380 -0.02655 -0.00788 0.00898 70 2S -0.30564 0.06481 -0.18209 -0.03307 0.08219 71 2PX -0.12902 0.00322 -0.02941 -0.00379 0.01684 72 2PY 0.09174 0.00981 0.04025 0.02268 0.00198 73 2PZ 0.10022 -0.00972 -0.03295 -0.01455 -0.02569 74 3S 2.30858 -0.15628 1.42001 0.41573 -0.29709 75 3PX -0.59009 0.04379 -0.19871 -0.06240 0.06541 76 3PY 0.86207 -0.11203 0.16138 -0.05281 -0.17926 77 3PZ -0.06831 -0.03095 -0.48439 -0.12893 -0.02546 78 4XX 0.18436 -0.03006 -0.05827 -0.04680 -0.00442 79 4YY 0.10759 -0.00544 -0.06035 -0.00161 -0.02325 80 4ZZ -0.28571 0.01132 0.13268 0.03266 0.01678 81 4XY -0.23431 0.03207 0.01057 0.03181 0.03962 82 4XZ -0.06903 0.00254 0.01764 0.01269 0.00450 83 4YZ 0.05976 -0.02090 0.00151 -0.00808 -0.02345 84 10 H 1S -0.15925 0.03402 -0.04627 0.00620 0.03494 85 2S -0.02302 -0.04117 -0.01941 -0.03654 -0.02681 86 11 H 1S -0.04768 -0.00820 -0.04933 -0.04267 -0.00121 87 2S 0.04737 -0.02369 -0.06034 -0.05317 -0.03995 88 12 C 1S 0.04106 0.00380 0.02655 0.00788 0.00898 89 2S 0.30564 0.06481 0.18209 0.03307 0.08219 90 2PX 0.12902 0.00322 0.02941 0.00379 0.01684 91 2PY -0.09174 0.00981 -0.04025 -0.02268 0.00198 92 2PZ 0.10022 0.00972 -0.03295 -0.01455 0.02569 93 3S -2.30858 -0.15628 -1.42001 -0.41573 -0.29709 94 3PX 0.59009 0.04379 0.19871 0.06240 0.06541 95 3PY -0.86207 -0.11203 -0.16138 0.05281 -0.17926 96 3PZ -0.06831 0.03095 -0.48439 -0.12893 0.02546 97 4XX -0.18436 -0.03006 0.05827 0.04680 -0.00442 98 4YY -0.10759 -0.00544 0.06035 0.00161 -0.02325 99 4ZZ 0.28571 0.01132 -0.13268 -0.03266 0.01678 100 4XY 0.23431 0.03207 -0.01057 -0.03181 0.03962 101 4XZ -0.06903 -0.00254 0.01764 0.01269 -0.00450 102 4YZ 0.05976 0.02090 0.00151 -0.00808 0.02345 103 13 H 1S 0.15925 0.03402 0.04627 -0.00620 0.03494 104 2S 0.02302 -0.04117 0.01941 0.03654 -0.02681 105 14 H 1S 0.04768 -0.00820 0.04933 0.04267 -0.00121 106 2S -0.04737 -0.02369 0.06034 0.05317 -0.03995 107 15 C 1S 0.00000 0.02964 0.00000 0.00000 -0.07565 108 2S 0.00000 -0.04889 0.00000 0.00000 0.24767 109 2PX 0.00000 -0.03150 0.00000 0.00000 0.13325 110 2PY 0.00000 0.10831 0.00000 0.00000 -0.41036 111 2PZ 0.32298 0.00000 0.68864 -0.28747 0.00000 112 3S 0.00000 -0.80480 0.00000 0.00000 2.09095 113 3PX 0.00000 0.00428 0.00000 0.00000 0.13841 114 3PY 0.00000 0.01696 0.00000 0.00000 -0.48113 115 3PZ 0.36155 0.00000 0.41836 -0.31152 0.00000 116 4XX 0.00000 0.30939 0.00000 0.00000 -0.45044 117 4YY 0.00000 0.49032 0.00000 0.00000 -0.14606 118 4ZZ 0.00000 -0.73193 0.00000 0.00000 0.57304 119 4XY 0.00000 -0.07874 0.00000 0.00000 -0.03896 120 4XZ 0.21367 0.00000 0.24188 0.02204 0.00000 121 4YZ -0.37850 0.00000 -0.64723 0.27612 0.00000 122 16 C 1S 0.01746 0.02571 -0.10052 -0.00381 0.02891 123 2S -0.00387 -0.06317 -0.63347 -0.20473 -0.20214 124 2PX -0.02601 0.18637 -0.01817 -0.07565 0.23193 125 2PY -0.02903 -0.22942 0.24520 0.13288 -0.32593 126 2PZ 0.27700 -0.17637 -0.24848 0.23379 -0.09477 127 3S -0.63058 -0.64792 5.68925 0.65662 -0.96161 128 3PX -0.16782 0.24510 -1.97515 -0.39496 0.33847 129 3PY 0.14697 -0.23323 0.84058 0.12361 -0.41099 130 3PZ 0.66155 -0.15144 -2.19772 -0.18232 -0.30216 131 4XX 0.10296 0.01656 -0.14849 0.30428 -0.04867 132 4YY 0.38293 0.02203 -0.14721 0.16397 -0.23936 133 4ZZ -0.60809 -0.04201 0.44159 -0.44552 0.21202 134 4XY 0.09825 0.22503 -0.35883 -0.19058 0.38413 135 4XZ -0.21492 0.23321 0.20289 0.54176 0.09549 136 4YZ -0.04847 -0.21653 -0.03091 -0.44352 -0.14566 137 17 C 1S -0.01746 0.02571 0.10052 0.00381 0.02891 138 2S 0.00387 -0.06317 0.63347 0.20473 -0.20214 139 2PX 0.02601 0.18637 0.01817 0.07565 0.23193 140 2PY 0.02903 -0.22942 -0.24520 -0.13288 -0.32593 141 2PZ 0.27700 0.17637 -0.24848 0.23379 0.09477 142 3S 0.63058 -0.64792 -5.68925 -0.65662 -0.96161 143 3PX 0.16782 0.24510 1.97515 0.39496 0.33847 144 3PY -0.14697 -0.23323 -0.84058 -0.12361 -0.41099 145 3PZ 0.66155 0.15144 -2.19772 -0.18232 0.30216 146 4XX -0.10296 0.01656 0.14849 -0.30428 -0.04867 147 4YY -0.38293 0.02203 0.14721 -0.16397 -0.23936 148 4ZZ 0.60809 -0.04201 -0.44159 0.44552 0.21202 149 4XY -0.09825 0.22503 0.35883 0.19058 0.38413 150 4XZ -0.21492 -0.23321 0.20289 0.54176 -0.09549 151 4YZ -0.04847 0.21653 -0.03091 -0.44352 0.14566 152 18 H 1S 0.00000 -0.09589 0.00000 0.00000 -0.05694 153 2S 0.00000 0.19051 0.00000 0.00000 -0.12881 154 19 H 1S 0.19059 -0.04266 -0.15192 -0.32098 0.04703 155 2S -0.17992 0.04733 0.67129 0.26556 0.01370 156 20 H 1S -0.19059 -0.04266 0.15192 0.32098 0.04703 157 2S 0.17992 0.04733 -0.67129 -0.26556 0.01370 158 21 H 1S 0.00000 -0.06413 0.00000 0.00000 0.01032 159 2S 0.00000 0.18127 0.00000 0.00000 -0.17267 160 22 O 1S -0.01464 -0.04984 -0.04009 0.02616 0.00109 161 2S -0.26012 -0.36236 -0.94394 -0.06618 -0.02147 162 2PX 0.01770 0.00746 -0.00700 -0.02098 -0.02911 163 2PY -0.01774 0.00626 0.05327 0.03048 0.04153 164 2PZ 0.02374 0.07154 -0.04089 -0.03663 0.04494 165 3S 0.82171 1.47257 3.20401 -0.03375 0.05328 166 3PX -0.00188 0.21697 0.27040 0.14406 0.74041 167 3PY 0.14499 -0.21211 -0.49471 -0.33406 -1.16838 168 3PZ 0.28217 0.22335 1.09339 0.06682 -0.40324 169 4XX -0.09542 -0.15939 -0.39889 0.01190 0.23178 170 4YY -0.04776 0.43954 0.08281 0.00754 0.12967 171 4ZZ 0.17845 -0.49099 0.28948 0.16286 -0.29262 172 4XY -0.04499 -0.50837 -0.22179 0.15594 -0.27794 173 4XZ 0.02103 -0.04600 -0.02940 0.26814 0.42485 174 4YZ 0.21368 0.17165 0.17641 -0.45707 -0.72875 175 23 O 1S 0.01464 -0.04984 0.04009 -0.02616 0.00109 176 2S 0.26012 -0.36236 0.94394 0.06618 -0.02147 177 2PX -0.01770 0.00746 0.00700 0.02098 -0.02911 178 2PY 0.01774 0.00626 -0.05327 -0.03048 0.04153 179 2PZ 0.02374 -0.07154 -0.04089 -0.03663 -0.04494 180 3S -0.82171 1.47257 -3.20401 0.03375 0.05328 181 3PX 0.00188 0.21697 -0.27040 -0.14406 0.74041 182 3PY -0.14499 -0.21211 0.49471 0.33406 -1.16838 183 3PZ 0.28217 -0.22335 1.09339 0.06682 0.40324 184 4XX 0.09542 -0.15939 0.39889 -0.01190 0.23178 185 4YY 0.04776 0.43954 -0.08281 -0.00754 0.12967 186 4ZZ -0.17845 -0.49099 -0.28948 -0.16286 -0.29262 187 4XY 0.04499 -0.50837 0.22179 -0.15594 -0.27794 188 4XZ 0.02103 0.04600 -0.02940 0.26814 -0.42485 189 4YZ 0.21368 -0.17165 0.17641 -0.45707 0.72875 176 177 178 179 180 V V V V V Eigenvalues -- 2.94340 3.13277 3.13758 4.01179 4.12438 1 1 C 1S -0.00653 -0.05215 0.02007 0.02129 0.00040 2 2S 0.09698 -0.35711 -0.32869 -0.35024 -0.48833 3 2PX -0.31019 -0.10860 0.17195 -0.01106 -0.03411 4 2PY 0.12177 -0.00971 -0.02296 0.00071 -0.00822 5 2PZ 0.12837 0.00596 -0.09203 -0.01528 -0.00351 6 3S 0.71187 2.19459 -0.31254 0.34448 1.33316 7 3PX -1.32169 0.06934 0.12062 0.14606 0.02966 8 3PY 0.58026 -0.09662 0.21527 -0.02611 0.03077 9 3PZ 0.20467 1.00356 -0.07180 0.22762 0.79785 10 4XX 0.21661 0.32922 -0.32803 0.15179 0.17979 11 4YY -0.20198 0.04301 0.10826 0.15658 0.15479 12 4ZZ 0.06413 -0.29916 0.37336 0.12164 0.12526 13 4XY 0.06493 -0.27479 0.27249 -0.01698 -0.08262 14 4XZ -0.56786 0.01055 0.00970 0.02029 -0.01427 15 4YZ 0.24067 0.02023 0.00168 -0.00228 0.00909 16 2 H 1S -0.01989 0.12503 -0.16477 -0.01644 -0.00050 17 2S 0.04836 0.11961 0.09076 0.10149 0.20453 18 3 C 1S 0.00195 0.03546 -0.04249 0.01045 -0.02429 19 2S -0.01618 -0.24349 -0.02641 -0.10435 0.29823 20 2PX -0.24603 -0.10814 0.05048 -0.02220 -0.05308 21 2PY 0.06399 0.00056 -0.00422 0.01511 0.03564 22 2PZ 0.40656 -0.03708 0.05011 -0.00429 -0.02151 23 3S -0.21719 -1.38615 1.17566 -0.05896 -0.98206 24 3PX -0.97334 -0.63042 0.45343 -0.03595 -0.48322 25 3PY 0.16127 0.34383 -0.13374 0.01874 0.10278 26 3PZ 1.38270 -0.31143 0.32652 0.00331 -0.27401 27 4XX -0.62293 0.15393 -0.09398 0.01894 -0.19136 28 4YY -0.00477 0.24468 -0.22833 0.06099 -0.06811 29 4ZZ 0.64544 -0.23498 0.28336 0.04473 -0.22490 30 4XY 0.18795 -0.05259 0.07171 0.02768 0.03250 31 4XZ 0.36671 0.47025 -0.54583 0.00455 0.02982 32 4YZ -0.13856 -0.05699 0.14540 0.01291 -0.00193 33 4 H 1S 0.00508 -0.21482 0.21435 0.00771 0.02692 34 2S -0.02160 -0.06660 -0.00724 -0.00088 -0.14046 35 5 C 1S -0.00195 -0.03546 0.04249 0.01045 0.02429 36 2S 0.01618 0.24349 0.02641 -0.10435 -0.29823 37 2PX 0.24603 0.10814 -0.05048 -0.02220 0.05308 38 2PY -0.06399 -0.00056 0.00422 0.01511 -0.03564 39 2PZ 0.40656 -0.03708 0.05011 0.00429 -0.02151 40 3S 0.21719 1.38615 -1.17566 -0.05896 0.98206 41 3PX 0.97334 0.63042 -0.45343 -0.03595 0.48322 42 3PY -0.16127 -0.34383 0.13374 0.01874 -0.10278 43 3PZ 1.38270 -0.31143 0.32652 -0.00331 -0.27401 44 4XX 0.62293 -0.15393 0.09398 0.01894 0.19136 45 4YY 0.00477 -0.24468 0.22833 0.06099 0.06811 46 4ZZ -0.64544 0.23498 -0.28336 0.04473 0.22490 47 4XY -0.18795 0.05259 -0.07171 0.02768 -0.03250 48 4XZ 0.36671 0.47025 -0.54583 -0.00455 0.02982 49 4YZ -0.13856 -0.05699 0.14540 -0.01291 -0.00193 50 6 H 1S -0.00508 0.21482 -0.21435 0.00771 -0.02692 51 2S 0.02160 0.06660 0.00724 -0.00088 0.14046 52 7 C 1S 0.00653 0.05215 -0.02007 0.02129 -0.00040 53 2S -0.09698 0.35711 0.32869 -0.35024 0.48833 54 2PX 0.31019 0.10860 -0.17195 -0.01106 0.03411 55 2PY -0.12177 0.00971 0.02296 0.00071 0.00822 56 2PZ 0.12837 0.00596 -0.09203 0.01528 -0.00351 57 3S -0.71187 -2.19459 0.31254 0.34448 -1.33316 58 3PX 1.32169 -0.06934 -0.12062 0.14606 -0.02966 59 3PY -0.58026 0.09662 -0.21527 -0.02611 -0.03077 60 3PZ 0.20467 1.00356 -0.07180 -0.22762 0.79785 61 4XX -0.21661 -0.32922 0.32803 0.15179 -0.17979 62 4YY 0.20198 -0.04301 -0.10826 0.15658 -0.15479 63 4ZZ -0.06413 0.29916 -0.37336 0.12164 -0.12526 64 4XY -0.06493 0.27479 -0.27249 -0.01698 0.08262 65 4XZ -0.56786 0.01055 0.00970 -0.02029 -0.01427 66 4YZ 0.24067 0.02023 0.00168 0.00228 0.00909 67 8 H 1S 0.01989 -0.12503 0.16477 -0.01644 0.00050 68 2S -0.04836 -0.11961 -0.09076 0.10149 -0.20453 69 9 C 1S 0.00079 -0.04247 0.01461 -0.00346 0.01404 70 2S -0.02981 -0.23156 -0.15369 0.15347 -0.53042 71 2PX 0.08794 -0.08295 0.04306 0.02070 -0.05048 72 2PY -0.07580 0.06203 -0.06469 -0.01320 -0.00692 73 2PZ -0.12477 0.03602 -0.03852 -0.02596 -0.00336 74 3S -0.15524 1.84713 -0.02665 -0.26572 1.18559 75 3PX 0.25190 -0.29502 0.04184 0.08374 -0.13372 76 3PY -0.49730 0.57180 0.12113 -0.15411 0.62694 77 3PZ -0.75716 -0.29863 -0.13940 -0.01249 -0.38960 78 4XX -0.18381 -0.05650 0.13578 -0.05656 0.18914 79 4YY -0.18935 0.02243 -0.00561 -0.07029 0.17134 80 4ZZ 0.36486 0.03020 -0.00692 -0.03267 0.20831 81 4XY 0.22096 -0.11095 0.06750 0.04179 -0.05872 82 4XZ 0.09471 -0.12344 0.17088 0.00162 -0.00196 83 4YZ -0.07609 0.15438 -0.18494 -0.01805 0.00116 84 10 H 1S 0.02204 -0.07024 -0.10051 0.03221 -0.12409 85 2S 0.02853 -0.04627 0.10960 -0.02977 0.03712 86 11 H 1S -0.01128 -0.01648 -0.00717 0.00452 -0.00955 87 2S -0.03330 0.02631 0.06462 -0.02356 0.18386 88 12 C 1S -0.00079 0.04247 -0.01461 -0.00346 -0.01404 89 2S 0.02981 0.23156 0.15369 0.15347 0.53042 90 2PX -0.08794 0.08295 -0.04306 0.02070 0.05048 91 2PY 0.07580 -0.06203 0.06469 -0.01320 0.00692 92 2PZ -0.12477 0.03602 -0.03852 0.02596 -0.00336 93 3S 0.15524 -1.84713 0.02665 -0.26572 -1.18559 94 3PX -0.25190 0.29502 -0.04184 0.08374 0.13372 95 3PY 0.49730 -0.57180 -0.12113 -0.15411 -0.62694 96 3PZ -0.75716 -0.29863 -0.13940 0.01249 -0.38960 97 4XX 0.18381 0.05650 -0.13578 -0.05656 -0.18914 98 4YY 0.18935 -0.02243 0.00561 -0.07029 -0.17134 99 4ZZ -0.36486 -0.03020 0.00692 -0.03267 -0.20831 100 4XY -0.22096 0.11095 -0.06750 0.04179 0.05872 101 4XZ 0.09471 -0.12344 0.17088 -0.00162 -0.00196 102 4YZ -0.07609 0.15438 -0.18494 0.01805 0.00116 103 13 H 1S -0.02204 0.07024 0.10051 0.03221 0.12409 104 2S -0.02853 0.04627 -0.10960 -0.02977 -0.03712 105 14 H 1S 0.01128 0.01648 0.00717 0.00452 0.00955 106 2S 0.03330 -0.02631 -0.06462 -0.02356 -0.18386 107 15 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00000 108 2S 0.00000 0.00000 0.00000 0.95560 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.08554 0.00000 110 2PY 0.00000 0.00000 0.00000 0.16552 0.00000 111 2PZ 0.05134 -0.24421 -0.21415 0.00000 0.05159 112 3S 0.00000 0.00000 0.00000 -2.06876 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.18675 0.00000 114 3PY 0.00000 0.00000 0.00000 0.78689 0.00000 115 3PZ 0.04746 -0.62897 -0.54786 0.00000 0.38790 116 4XX 0.00000 0.00000 0.00000 -0.54379 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.59084 0.00000 118 4ZZ 0.00000 0.00000 0.00000 -0.37877 0.00000 119 4XY 0.00000 0.00000 0.00000 0.03174 0.00000 120 4XZ -0.00791 -0.13861 -0.12334 0.00000 -0.00771 121 4YZ -0.03205 0.31438 0.27710 0.00000 0.11061 122 16 C 1S -0.00367 -0.05434 -0.03783 0.00123 0.08514 123 2S -0.00768 -0.11745 -0.14671 0.15192 -0.85870 124 2PX 0.00818 -0.16428 -0.12548 -0.02324 -0.05911 125 2PY -0.01491 0.28897 0.27626 -0.06706 0.15703 126 2PZ -0.01927 0.18220 0.14677 -0.04214 -0.10572 127 3S 0.26656 2.62575 2.09090 -0.95608 2.92265 128 3PX -0.15776 -1.38065 -1.23436 0.43869 -1.69757 129 3PY 0.17779 0.84803 0.76536 -0.33895 1.42608 130 3PZ -0.16173 -0.37680 -0.22363 -0.07594 -0.59860 131 4XX -0.02467 -0.01148 0.04016 0.01111 0.39950 132 4YY -0.01334 0.19917 0.17151 0.01421 0.47011 133 4ZZ 0.04303 -0.19523 -0.14084 -0.01788 0.52918 134 4XY 0.00134 -0.36048 -0.34551 0.05411 -0.15228 135 4XZ -0.10928 -0.27006 -0.22169 -0.06953 0.01167 136 4YZ 0.08454 0.33226 0.31367 0.07757 -0.00817 137 17 C 1S 0.00367 0.05434 0.03783 0.00123 -0.08514 138 2S 0.00768 0.11745 0.14671 0.15192 0.85870 139 2PX -0.00818 0.16428 0.12548 -0.02324 0.05911 140 2PY 0.01491 -0.28897 -0.27626 -0.06706 -0.15703 141 2PZ -0.01927 0.18220 0.14677 0.04214 -0.10572 142 3S -0.26656 -2.62575 -2.09090 -0.95608 -2.92265 143 3PX 0.15776 1.38065 1.23436 0.43869 1.69757 144 3PY -0.17779 -0.84803 -0.76536 -0.33895 -1.42608 145 3PZ -0.16173 -0.37680 -0.22363 0.07594 -0.59860 146 4XX 0.02467 0.01148 -0.04016 0.01111 -0.39950 147 4YY 0.01334 -0.19917 -0.17151 0.01421 -0.47011 148 4ZZ -0.04303 0.19523 0.14084 -0.01788 -0.52918 149 4XY -0.00134 0.36048 0.34551 0.05411 0.15228 150 4XZ -0.10928 -0.27006 -0.22169 0.06953 0.01167 151 4YZ 0.08454 0.33226 0.31367 -0.07757 -0.00817 152 18 H 1S 0.00000 0.00000 0.00000 0.21765 0.00000 153 2S 0.00000 0.00000 0.00000 -0.05430 0.00000 154 19 H 1S 0.08596 0.13713 0.10029 0.08418 -0.01876 155 2S 0.01984 0.20360 0.21276 -0.07817 0.50144 156 20 H 1S -0.08596 -0.13713 -0.10029 0.08418 0.01876 157 2S -0.01984 -0.20360 -0.21276 -0.07817 -0.50144 158 21 H 1S 0.00000 0.00000 0.00000 0.24395 0.00000 159 2S 0.00000 0.00000 0.00000 0.04135 0.00000 160 22 O 1S -0.00818 0.00900 0.00162 -0.39386 -0.40273 161 2S -0.02812 -0.37938 -0.31941 -0.40217 -0.63405 162 2PX 0.00996 0.01892 0.01595 -0.04426 -0.03971 163 2PY -0.02230 0.01400 0.00489 0.04675 0.04922 164 2PZ -0.00406 0.02351 0.02236 -0.13944 -0.16610 165 3S 0.22993 1.26453 1.14272 4.81433 5.56259 166 3PX 0.01641 0.65561 0.58366 0.16631 0.61659 167 3PY 0.00841 -1.19518 -1.04495 -0.11544 -0.85409 168 3PZ 0.05880 0.01993 0.00987 0.97373 0.87162 169 4XX -0.00585 0.19262 0.14285 -1.33762 -1.38008 170 4YY 0.00291 0.35178 0.29747 -1.26867 -1.15525 171 4ZZ -0.03992 -0.25956 -0.24336 -1.17535 -1.26424 172 4XY -0.03678 -0.33624 -0.30760 -0.08602 -0.24432 173 4XZ -0.02817 0.19790 0.16591 -0.00689 0.11721 174 4YZ 0.03955 -0.36812 -0.32386 0.09154 -0.14412 175 23 O 1S 0.00818 -0.00900 -0.00162 -0.39386 0.40273 176 2S 0.02812 0.37938 0.31941 -0.40217 0.63405 177 2PX -0.00996 -0.01892 -0.01595 -0.04426 0.03971 178 2PY 0.02230 -0.01400 -0.00489 0.04675 -0.04922 179 2PZ -0.00406 0.02351 0.02236 0.13944 -0.16610 180 3S -0.22993 -1.26453 -1.14272 4.81433 -5.56259 181 3PX -0.01641 -0.65561 -0.58366 0.16631 -0.61659 182 3PY -0.00841 1.19518 1.04495 -0.11544 0.85409 183 3PZ 0.05880 0.01993 0.00987 -0.97373 0.87162 184 4XX 0.00585 -0.19262 -0.14285 -1.33762 1.38008 185 4YY -0.00291 -0.35178 -0.29747 -1.26867 1.15525 186 4ZZ 0.03992 0.25956 0.24336 -1.17535 1.26424 187 4XY 0.03678 0.33624 0.30760 -0.08602 0.24432 188 4XZ -0.02817 0.19790 0.16591 0.00689 0.11721 189 4YZ 0.03955 -0.36812 -0.32386 -0.09154 -0.14412 181 182 183 184 185 V V V V V Eigenvalues -- 4.12774 4.22310 4.28840 4.36077 4.37993 1 1 C 1S -0.10300 -0.11083 0.00692 0.03335 -0.19976 2 2S 0.63253 0.56287 -0.06313 -0.05357 0.75271 3 2PX -0.05373 0.12198 -0.04171 0.05463 -0.08298 4 2PY -0.02044 -0.05660 -0.00891 -0.00105 -0.02358 5 2PZ 0.04705 -0.03488 0.02492 -0.01995 -0.05245 6 3S 0.21517 0.58950 -0.18224 -0.07777 1.41529 7 3PX 0.05896 -0.21449 -0.05947 -0.09831 -0.04536 8 3PY -0.02614 0.18215 0.07254 -0.08905 -0.07498 9 3PZ 0.01260 0.05881 0.00182 -0.01333 0.65982 10 4XX -0.28599 -0.45920 0.10196 0.00868 -0.55289 11 4YY -0.35810 -0.33479 0.04021 0.04434 -0.69446 12 4ZZ -0.40604 -0.44936 0.03334 0.11994 -0.64344 13 4XY -0.07306 -0.01763 -0.01907 -0.00585 -0.10661 14 4XZ -0.00650 0.11337 -0.04782 0.03082 -0.03354 15 4YZ -0.03071 -0.04268 0.02454 -0.02967 -0.02059 16 2 H 1S 0.05964 0.04749 0.00784 -0.02035 0.08245 17 2S -0.08702 -0.12398 0.01697 0.03337 0.05223 18 3 C 1S -0.19034 0.18102 -0.13467 0.18646 -0.20247 19 2S 1.30303 -0.98129 0.76657 -0.99261 1.24487 20 2PX 0.00246 0.11866 -0.06639 0.06853 -0.03157 21 2PY -0.01591 -0.02948 -0.00633 0.02437 -0.02512 22 2PZ 0.05778 -0.05010 0.03795 -0.02337 -0.15014 23 3S 0.42793 -0.86327 0.39962 -0.65977 0.31025 24 3PX -0.06477 -0.23155 0.07166 -0.11528 -0.35728 25 3PY 0.04817 0.03739 0.01641 -0.04636 0.23237 26 3PZ -0.06483 0.04970 0.01277 -0.00370 0.07485 27 4XX -0.76262 0.75258 -0.54275 0.71412 -0.76618 28 4YY -0.74239 0.69622 -0.51563 0.70858 -0.78033 29 4ZZ -0.70203 0.61132 -0.47293 0.63303 -0.97460 30 4XY 0.01011 -0.01209 0.02127 -0.03393 -0.00281 31 4XZ 0.00258 -0.04904 0.01556 0.00420 0.01322 32 4YZ 0.00398 0.02520 0.00236 -0.01241 0.02200 33 4 H 1S 0.07595 -0.05785 0.06027 -0.08991 0.04487 34 2S -0.19383 0.08319 -0.09692 0.16681 -0.26632 35 5 C 1S -0.19034 0.18102 -0.13467 0.18646 0.20247 36 2S 1.30303 -0.98129 0.76657 -0.99261 -1.24487 37 2PX 0.00246 0.11866 -0.06639 0.06853 0.03157 38 2PY -0.01591 -0.02948 -0.00633 0.02437 0.02512 39 2PZ -0.05778 0.05010 -0.03795 0.02337 -0.15014 40 3S 0.42793 -0.86327 0.39962 -0.65977 -0.31025 41 3PX -0.06477 -0.23155 0.07166 -0.11528 0.35728 42 3PY 0.04817 0.03739 0.01641 -0.04636 -0.23237 43 3PZ 0.06483 -0.04970 -0.01277 0.00370 0.07485 44 4XX -0.76262 0.75258 -0.54275 0.71412 0.76618 45 4YY -0.74239 0.69622 -0.51563 0.70858 0.78033 46 4ZZ -0.70203 0.61132 -0.47293 0.63303 0.97460 47 4XY 0.01011 -0.01209 0.02127 -0.03393 0.00281 48 4XZ -0.00258 0.04904 -0.01556 -0.00420 0.01322 49 4YZ -0.00398 -0.02520 -0.00236 0.01241 0.02200 50 6 H 1S 0.07595 -0.05785 0.06027 -0.08991 -0.04487 51 2S -0.19383 0.08319 -0.09692 0.16681 0.26632 52 7 C 1S -0.10300 -0.11083 0.00692 0.03335 0.19976 53 2S 0.63253 0.56287 -0.06313 -0.05357 -0.75271 54 2PX -0.05373 0.12198 -0.04171 0.05463 0.08298 55 2PY -0.02044 -0.05660 -0.00891 -0.00105 0.02358 56 2PZ -0.04705 0.03488 -0.02492 0.01995 -0.05245 57 3S 0.21517 0.58950 -0.18224 -0.07777 -1.41529 58 3PX 0.05896 -0.21449 -0.05947 -0.09831 0.04536 59 3PY -0.02614 0.18215 0.07254 -0.08905 0.07498 60 3PZ -0.01260 -0.05881 -0.00182 0.01333 0.65982 61 4XX -0.28599 -0.45920 0.10196 0.00868 0.55289 62 4YY -0.35810 -0.33479 0.04021 0.04434 0.69446 63 4ZZ -0.40604 -0.44936 0.03334 0.11994 0.64344 64 4XY -0.07306 -0.01763 -0.01907 -0.00585 0.10661 65 4XZ 0.00650 -0.11337 0.04782 -0.03082 -0.03354 66 4YZ 0.03071 0.04268 -0.02454 0.02967 -0.02059 67 8 H 1S 0.05964 0.04749 0.00784 -0.02035 -0.08245 68 2S -0.08702 -0.12398 0.01697 0.03337 -0.05223 69 9 C 1S -0.16664 -0.27398 -0.01251 0.03687 0.14555 70 2S 1.05847 1.43502 0.08023 -0.21208 -0.92164 71 2PX 0.00010 0.01929 -0.01524 0.02700 -0.00130 72 2PY 0.00378 -0.02895 -0.00400 0.03259 0.03211 73 2PZ -0.02773 -0.00367 -0.00604 0.00003 -0.04601 74 3S 0.45177 1.16027 0.14594 -0.11275 -0.17989 75 3PX 0.04836 -0.02891 0.03540 -0.11945 -0.31030 76 3PY -0.08662 0.06488 0.03716 -0.07533 0.10571 77 3PZ 0.03825 0.08212 0.05332 -0.01185 -0.05395 78 4XX -0.66499 -1.02851 -0.05404 0.14433 0.54410 79 4YY -0.67045 -1.04082 -0.04490 0.13875 0.58040 80 4ZZ -0.57875 -0.90596 -0.04654 0.13138 0.66276 81 4XY -0.00027 -0.03209 0.01158 -0.01206 0.02704 82 4XZ -0.00894 -0.00801 -0.00245 0.00569 0.03007 83 4YZ 0.00558 0.02544 0.00111 -0.01231 -0.02346 84 10 H 1S 0.06637 0.07181 -0.00422 0.00008 -0.02480 85 2S -0.15152 -0.27594 -0.06130 0.13374 0.20284 86 11 H 1S 0.06813 0.08770 -0.00118 -0.02109 -0.08581 87 2S -0.19219 -0.25767 0.00884 -0.04887 0.15906 88 12 C 1S -0.16664 -0.27398 -0.01251 0.03687 -0.14555 89 2S 1.05847 1.43502 0.08023 -0.21208 0.92164 90 2PX 0.00010 0.01929 -0.01524 0.02700 0.00130 91 2PY 0.00378 -0.02895 -0.00400 0.03259 -0.03211 92 2PZ 0.02773 0.00367 0.00604 -0.00003 -0.04601 93 3S 0.45177 1.16027 0.14594 -0.11275 0.17989 94 3PX 0.04836 -0.02891 0.03540 -0.11945 0.31030 95 3PY -0.08662 0.06488 0.03716 -0.07533 -0.10571 96 3PZ -0.03825 -0.08212 -0.05332 0.01185 -0.05395 97 4XX -0.66499 -1.02851 -0.05404 0.14433 -0.54410 98 4YY -0.67045 -1.04082 -0.04490 0.13875 -0.58040 99 4ZZ -0.57875 -0.90596 -0.04654 0.13138 -0.66276 100 4XY -0.00027 -0.03209 0.01158 -0.01206 -0.02704 101 4XZ 0.00894 0.00801 0.00245 -0.00569 0.03007 102 4YZ -0.00558 -0.02544 -0.00111 0.01231 -0.02346 103 13 H 1S 0.06637 0.07181 -0.00422 0.00008 0.02480 104 2S -0.15152 -0.27594 -0.06130 0.13374 -0.20284 105 14 H 1S 0.06813 0.08770 -0.00118 -0.02109 0.08581 106 2S -0.19219 -0.25767 0.00884 -0.04887 -0.15906 107 15 C 1S 0.06791 -0.06152 -0.42863 -0.17060 0.00000 108 2S -0.26792 0.31330 2.39263 1.13089 0.00000 109 2PX -0.00846 0.01767 -0.07119 -0.00901 0.00000 110 2PY 0.01367 0.00859 0.14976 0.07002 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00601 112 3S -0.74238 0.52645 2.26403 0.82103 0.00000 113 3PX -0.13632 -0.02840 0.14176 -0.17714 0.00000 114 3PY 0.18642 -0.12129 -0.01999 0.02628 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17733 116 4XX 0.23555 -0.22950 -1.60921 -0.67881 0.00000 117 4YY 0.20220 -0.22669 -1.67885 -0.75715 0.00000 118 4ZZ 0.24040 -0.23834 -1.86097 -0.78470 0.00000 119 4XY 0.03815 -0.01916 0.03396 0.05069 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.01148 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03140 122 16 C 1S -0.18303 0.10055 0.09050 -0.27588 0.12016 123 2S 1.20777 -0.54831 -0.32754 1.45170 -0.95838 124 2PX 0.02625 0.00177 -0.03047 0.09480 -0.02032 125 2PY -0.05569 0.00609 0.00603 -0.02189 0.01395 126 2PZ -0.07557 0.05432 -0.01797 -0.04590 -0.08727 127 3S 0.35428 -0.35497 -0.20544 1.13155 -0.45563 128 3PX 0.07871 -0.15636 0.12810 -0.19995 -0.05373 129 3PY -0.00792 0.20451 -0.06662 -0.03537 -0.26363 130 3PZ 0.02757 -0.09962 0.20193 0.04228 -0.02982 131 4XX -0.73901 0.40166 0.31992 -1.06054 0.53410 132 4YY -0.75742 0.37122 0.27050 -1.08553 0.58644 133 4ZZ -0.66491 0.34393 0.26033 -0.94520 0.65216 134 4XY 0.03289 -0.05191 0.02880 0.05812 -0.01296 135 4XZ -0.00118 -0.01906 0.02276 -0.00516 -0.00503 136 4YZ -0.02147 0.03177 0.01095 -0.03347 0.03560 137 17 C 1S -0.18303 0.10055 0.09050 -0.27588 -0.12016 138 2S 1.20777 -0.54831 -0.32754 1.45170 0.95838 139 2PX 0.02625 0.00177 -0.03047 0.09480 0.02032 140 2PY -0.05569 0.00609 0.00603 -0.02189 -0.01395 141 2PZ 0.07557 -0.05432 0.01797 0.04590 -0.08727 142 3S 0.35428 -0.35497 -0.20544 1.13155 0.45563 143 3PX 0.07871 -0.15636 0.12810 -0.19995 0.05373 144 3PY -0.00792 0.20451 -0.06662 -0.03537 0.26363 145 3PZ -0.02757 0.09962 -0.20193 -0.04228 -0.02982 146 4XX -0.73901 0.40166 0.31992 -1.06054 -0.53410 147 4YY -0.75742 0.37122 0.27050 -1.08553 -0.58644 148 4ZZ -0.66491 0.34393 0.26033 -0.94520 -0.65216 149 4XY 0.03289 -0.05191 0.02880 0.05812 0.01296 150 4XZ 0.00118 0.01906 -0.02276 0.00516 -0.00503 151 4YZ 0.02147 -0.03177 -0.01095 0.03347 0.03560 152 18 H 1S 0.02018 0.01069 0.05887 0.05655 0.00000 153 2S 0.08304 -0.03993 -0.53090 -0.14926 0.00000 154 19 H 1S 0.08548 -0.01535 -0.08030 0.09939 -0.05366 155 2S -0.17885 0.25286 -0.01535 -0.23742 0.12454 156 20 H 1S 0.08548 -0.01535 -0.08030 0.09939 0.05366 157 2S -0.17885 0.25286 -0.01535 -0.23742 -0.12454 158 21 H 1S 0.00282 -0.00850 0.09796 0.01492 0.00000 159 2S 0.05657 -0.11194 -0.43829 -0.26353 0.00000 160 22 O 1S -0.03055 0.02744 0.08781 0.05957 0.09842 161 2S -0.07699 0.07123 -0.03055 0.03470 0.08409 162 2PX 0.01363 -0.00788 -0.01260 0.02926 0.01998 163 2PY -0.04506 0.03057 0.04019 -0.03316 -0.03982 164 2PZ -0.01095 0.00968 0.06799 0.05888 0.05580 165 3S 0.52172 -0.50592 -0.93002 -0.87171 -1.11787 166 3PX 0.07500 -0.05806 -0.05941 0.04055 -0.01725 167 3PY -0.01434 0.04602 0.04698 0.07118 0.00106 168 3PZ 0.16974 -0.13616 0.07203 -0.02212 -0.12730 169 4XX -0.06867 0.06919 0.22736 0.23728 0.36690 170 4YY -0.04538 0.04990 0.32291 0.29607 0.36391 171 4ZZ -0.09474 0.09509 0.51958 0.26042 0.33388 172 4XY -0.08219 0.05302 -0.02570 -0.12285 -0.04388 173 4XZ 0.04641 -0.03490 -0.07179 0.03699 0.02134 174 4YZ -0.04607 0.04983 0.18213 0.03608 -0.02544 175 23 O 1S -0.03055 0.02744 0.08781 0.05957 -0.09842 176 2S -0.07699 0.07123 -0.03055 0.03470 -0.08409 177 2PX 0.01363 -0.00788 -0.01260 0.02926 -0.01998 178 2PY -0.04506 0.03057 0.04019 -0.03316 0.03982 179 2PZ 0.01095 -0.00968 -0.06799 -0.05888 0.05580 180 3S 0.52172 -0.50592 -0.93002 -0.87171 1.11787 181 3PX 0.07500 -0.05806 -0.05941 0.04055 0.01725 182 3PY -0.01434 0.04602 0.04698 0.07118 -0.00106 183 3PZ -0.16974 0.13616 -0.07203 0.02212 -0.12730 184 4XX -0.06867 0.06919 0.22736 0.23728 -0.36690 185 4YY -0.04538 0.04990 0.32291 0.29607 -0.36391 186 4ZZ -0.09474 0.09509 0.51958 0.26042 -0.33388 187 4XY -0.08219 0.05302 -0.02570 -0.12285 0.04388 188 4XZ -0.04641 0.03490 0.07179 -0.03699 0.02134 189 4YZ 0.04607 -0.04983 -0.18213 -0.03608 -0.02544 186 187 188 189 V V V V Eigenvalues -- 4.44863 4.50900 4.60327 4.87098 1 1 C 1S -0.32494 0.08604 0.02301 -0.39277 2 2S 1.72556 -0.30492 -0.55057 0.87365 3 2PX 0.01358 -0.08250 -0.04365 0.00577 4 2PY -0.00028 0.02470 0.00171 -0.04532 5 2PZ -0.10204 0.06426 0.03232 -0.21924 6 3S 2.16777 -0.90215 -0.12154 5.51970 7 3PX 0.10247 0.27109 -0.03781 -0.03705 8 3PY 0.01951 -0.15429 0.31109 0.05248 9 3PZ 0.23907 -0.30454 -0.00223 2.02353 10 4XX -1.34424 0.40307 0.32825 -1.30167 11 4YY -1.23478 0.21701 0.24292 -1.19472 12 4ZZ -1.24399 0.31246 0.19383 -1.21156 13 4XY 0.10947 0.03195 -0.03955 0.05686 14 4XZ 0.01719 -0.10897 -0.02981 0.00120 15 4YZ 0.03541 0.04848 0.05221 0.04597 16 2 H 1S 0.06098 -0.02978 -0.02734 0.05776 17 2S -0.29863 0.01811 0.01172 0.08158 18 3 C 1S 0.01480 -0.22775 -0.18751 0.02366 19 2S -0.07470 1.10186 0.87598 -0.19539 20 2PX 0.11330 -0.12292 -0.10412 0.02170 21 2PY -0.03169 0.02200 0.00767 -0.03081 22 2PZ -0.08350 -0.08458 -0.07765 -0.04055 23 3S -0.55737 2.39794 1.65077 -2.53722 24 3PX -0.18045 0.68154 0.22433 -1.21934 25 3PY 0.04402 -0.12166 -0.00211 0.46816 26 3PZ 0.08339 0.40547 0.52390 -0.14031 27 4XX 0.16977 -0.87014 -0.71317 0.20352 28 4YY 0.06732 -0.82495 -0.66253 0.08848 29 4ZZ 0.09235 -1.03239 -0.86141 0.19244 30 4XY -0.03534 0.02943 0.03319 -0.02864 31 4XZ -0.13440 0.09299 0.08396 -0.13414 32 4YZ 0.02654 -0.03946 0.02522 0.04576 33 4 H 1S 0.02602 0.05784 0.05290 -0.00953 34 2S 0.00584 -0.03006 -0.10346 -0.20096 35 5 C 1S 0.01480 0.22775 0.18751 -0.02366 36 2S -0.07470 -1.10186 -0.87598 0.19539 37 2PX 0.11330 0.12292 0.10412 -0.02170 38 2PY -0.03169 -0.02200 -0.00767 0.03081 39 2PZ 0.08350 -0.08458 -0.07765 -0.04055 40 3S -0.55737 -2.39794 -1.65077 2.53722 41 3PX -0.18045 -0.68154 -0.22433 1.21934 42 3PY 0.04402 0.12166 0.00211 -0.46816 43 3PZ -0.08339 0.40547 0.52390 -0.14031 44 4XX 0.16977 0.87014 0.71317 -0.20352 45 4YY 0.06732 0.82495 0.66253 -0.08848 46 4ZZ 0.09235 1.03239 0.86141 -0.19244 47 4XY -0.03534 -0.02943 -0.03319 0.02864 48 4XZ 0.13440 0.09299 0.08396 -0.13414 49 4YZ -0.02654 -0.03946 0.02522 0.04576 50 6 H 1S 0.02602 -0.05784 -0.05290 0.00953 51 2S 0.00584 0.03006 0.10346 0.20096 52 7 C 1S -0.32494 -0.08604 -0.02301 0.39277 53 2S 1.72556 0.30492 0.55057 -0.87365 54 2PX 0.01358 0.08250 0.04365 -0.00577 55 2PY -0.00028 -0.02470 -0.00171 0.04532 56 2PZ 0.10204 0.06426 0.03232 -0.21924 57 3S 2.16777 0.90215 0.12154 -5.51970 58 3PX 0.10247 -0.27109 0.03781 0.03705 59 3PY 0.01951 0.15429 -0.31109 -0.05248 60 3PZ -0.23907 -0.30454 -0.00223 2.02353 61 4XX -1.34424 -0.40307 -0.32825 1.30167 62 4YY -1.23478 -0.21701 -0.24292 1.19472 63 4ZZ -1.24399 -0.31246 -0.19383 1.21156 64 4XY 0.10947 -0.03195 0.03955 -0.05686 65 4XZ -0.01719 -0.10897 -0.02981 0.00120 66 4YZ -0.03541 0.04848 0.05221 0.04597 67 8 H 1S 0.06098 0.02978 0.02734 -0.05776 68 2S -0.29863 -0.01811 -0.01172 -0.08158 69 9 C 1S 0.15488 -0.29138 0.11662 -0.17100 70 2S -0.79107 1.32775 -0.58139 0.43139 71 2PX -0.05703 0.03211 -0.00606 0.00107 72 2PY 0.05394 -0.05423 0.04243 0.02026 73 2PZ 0.02485 0.05013 -0.01611 -0.00945 74 3S -1.21255 2.29862 -1.01398 3.92827 75 3PX 0.15413 0.00260 -0.05632 -0.74955 76 3PY -0.17615 0.15601 -0.15131 0.65374 77 3PZ -0.10620 -0.32361 0.04780 -0.64194 78 4XX 0.65532 -1.01242 0.42353 -0.54985 79 4YY 0.63456 -1.02464 0.43305 -0.51972 80 4ZZ 0.53342 -1.17937 0.50581 -0.59555 81 4XY -0.08050 -0.02237 -0.03038 0.06908 82 4XZ -0.07656 0.02104 0.00167 0.09882 83 4YZ 0.08113 -0.00041 0.03830 -0.09695 84 10 H 1S -0.01554 -0.01869 0.01554 -0.11008 85 2S 0.16935 -0.32369 0.21108 -0.09262 86 11 H 1S -0.00550 0.02200 -0.00316 -0.13586 87 2S 0.14800 -0.27660 0.04655 -0.15715 88 12 C 1S 0.15488 0.29138 -0.11662 0.17100 89 2S -0.79107 -1.32775 0.58139 -0.43139 90 2PX -0.05703 -0.03211 0.00606 -0.00107 91 2PY 0.05394 0.05423 -0.04243 -0.02026 92 2PZ -0.02485 0.05013 -0.01611 -0.00945 93 3S -1.21255 -2.29862 1.01398 -3.92827 94 3PX 0.15413 -0.00260 0.05632 0.74955 95 3PY -0.17615 -0.15601 0.15131 -0.65374 96 3PZ 0.10620 -0.32361 0.04780 -0.64194 97 4XX 0.65532 1.01242 -0.42353 0.54985 98 4YY 0.63456 1.02464 -0.43305 0.51972 99 4ZZ 0.53342 1.17937 -0.50581 0.59555 100 4XY -0.08050 0.02237 0.03038 -0.06908 101 4XZ 0.07656 0.02104 0.00167 0.09882 102 4YZ -0.08113 -0.00041 0.03830 -0.09695 103 13 H 1S -0.01554 0.01869 -0.01554 0.11008 104 2S 0.16935 0.32369 -0.21108 0.09262 105 14 H 1S -0.00550 -0.02200 0.00316 0.13586 106 2S 0.14800 0.27660 -0.04655 0.15715 107 15 C 1S -0.04512 0.00000 0.00000 0.00000 108 2S 0.21427 0.00000 0.00000 0.00000 109 2PX -0.00665 0.00000 0.00000 0.00000 110 2PY 0.05544 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00106 0.02510 0.05384 112 3S -0.03267 0.00000 0.00000 0.00000 113 3PX -0.10194 0.00000 0.00000 0.00000 114 3PY 0.02971 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.06129 0.10463 0.04676 116 4XX -0.17162 0.00000 0.00000 0.00000 117 4YY -0.18197 0.00000 0.00000 0.00000 118 4ZZ -0.15435 0.00000 0.00000 0.00000 119 4XY -0.00265 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.01137 0.00288 -0.00288 121 4YZ 0.00000 0.00811 0.02064 0.02151 122 16 C 1S 0.03354 0.04657 -0.31064 -0.18582 123 2S 0.05330 -0.23164 1.25873 0.07125 124 2PX -0.00966 0.02966 0.10664 0.04507 125 2PY -0.01411 -0.00471 0.00589 0.07541 126 2PZ -0.01683 -0.02111 0.14752 0.04653 127 3S -0.59239 -0.11339 3.68985 4.80697 128 3PX 0.24080 -0.51660 -0.73578 -1.72994 129 3PY -0.01165 0.53458 0.13454 0.43907 130 3PZ -0.09405 -0.21275 -0.93534 -1.07468 131 4XX 0.07154 0.17558 -1.09346 -0.47057 132 4YY 0.03733 0.17789 -1.10342 -0.39268 133 4ZZ 0.07332 0.23341 -1.31694 -0.58803 134 4XY -0.01269 -0.05353 0.02104 -0.01956 135 4XZ 0.01693 -0.02536 0.05677 0.02250 136 4YZ 0.02967 0.01088 0.00413 0.00300 137 17 C 1S 0.03354 -0.04657 0.31064 0.18582 138 2S 0.05330 0.23164 -1.25873 -0.07125 139 2PX -0.00966 -0.02966 -0.10664 -0.04507 140 2PY -0.01411 0.00471 -0.00589 -0.07541 141 2PZ 0.01683 -0.02111 0.14752 0.04653 142 3S -0.59239 0.11339 -3.68985 -4.80697 143 3PX 0.24080 0.51660 0.73578 1.72994 144 3PY -0.01165 -0.53458 -0.13454 -0.43907 145 3PZ 0.09405 -0.21275 -0.93534 -1.07468 146 4XX 0.07154 -0.17558 1.09346 0.47057 147 4YY 0.03733 -0.17789 1.10342 0.39268 148 4ZZ 0.07332 -0.23341 1.31694 0.58803 149 4XY -0.01269 0.05353 -0.02104 0.01956 150 4XZ -0.01693 -0.02536 0.05677 0.02250 151 4YZ -0.02967 0.01088 0.00413 0.00300 152 18 H 1S 0.04393 0.00000 0.00000 0.00000 153 2S -0.00086 0.00000 0.00000 0.00000 154 19 H 1S 0.02200 0.08371 0.05170 -0.00398 155 2S -0.00232 0.33544 -0.08723 0.23168 156 20 H 1S 0.02200 -0.08371 -0.05170 0.00398 157 2S -0.00232 -0.33544 0.08723 -0.23168 158 21 H 1S 0.01823 0.00000 0.00000 0.00000 159 2S -0.07037 0.00000 0.00000 0.00000 160 22 O 1S -0.05016 0.00622 -0.07060 -0.14315 161 2S -0.11592 -0.04393 -0.10894 -0.38791 162 2PX -0.01893 -0.00464 -0.03700 -0.02494 163 2PY 0.01283 -0.02068 0.03437 0.04986 164 2PZ -0.01935 0.01534 -0.04152 -0.05879 165 3S 0.80779 0.22383 1.35900 2.85365 166 3PX 0.09111 0.11106 0.05971 0.29700 167 3PY -0.10592 -0.10656 -0.14825 -0.66257 168 3PZ 0.15826 0.03376 0.16453 0.41693 169 4XX -0.18365 0.04032 -0.27993 -0.50523 170 4YY -0.14938 0.06144 -0.26261 -0.37548 171 4ZZ -0.12369 0.02465 -0.25062 -0.46339 172 4XY -0.01552 -0.02930 0.11929 -0.01065 173 4XZ -0.00831 0.02745 -0.03853 0.01416 174 4YZ 0.01556 -0.02515 0.05485 -0.03118 175 23 O 1S -0.05016 -0.00622 0.07060 0.14315 176 2S -0.11592 0.04393 0.10894 0.38791 177 2PX -0.01893 0.00464 0.03700 0.02494 178 2PY 0.01283 0.02068 -0.03437 -0.04986 179 2PZ 0.01935 0.01534 -0.04152 -0.05879 180 3S 0.80779 -0.22383 -1.35900 -2.85365 181 3PX 0.09111 -0.11106 -0.05971 -0.29700 182 3PY -0.10592 0.10656 0.14825 0.66257 183 3PZ -0.15826 0.03376 0.16453 0.41693 184 4XX -0.18365 -0.04032 0.27993 0.50523 185 4YY -0.14938 -0.06144 0.26261 0.37548 186 4ZZ -0.12369 -0.02465 0.25062 0.46339 187 4XY -0.01552 0.02930 -0.11929 0.01065 188 4XZ 0.00831 0.02745 -0.03853 0.01416 189 4YZ -0.01556 -0.02515 0.05485 -0.03118 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.06108 0.32600 3 2PX 0.00409 -0.00570 0.39185 4 2PY -0.00137 -0.00135 -0.03323 0.34895 5 2PZ 0.00186 0.00372 -0.01965 -0.01259 0.41139 6 3S -0.19678 0.28869 -0.00461 0.04143 -0.00160 7 3PX -0.00797 0.01693 0.16555 0.04362 0.00315 8 3PY -0.00513 0.00814 0.03981 0.20156 0.02642 9 3PZ -0.00719 -0.00824 -0.01204 0.02145 0.13271 10 4XX -0.01376 -0.00746 -0.00779 -0.00382 0.00996 11 4YY -0.01165 -0.01268 0.00825 0.00008 0.00550 12 4ZZ -0.01845 0.00165 0.00237 0.00442 -0.02175 13 4XY 0.00268 -0.00572 -0.00628 -0.00067 -0.00586 14 4XZ 0.00106 -0.00231 0.01163 -0.00357 -0.00096 15 4YZ 0.00144 -0.00305 -0.00298 0.00713 0.00232 16 2 H 1S -0.05974 0.11313 0.01521 0.03568 -0.26354 17 2S -0.01318 0.02654 -0.00122 0.02583 -0.24292 18 3 C 1S 0.01820 -0.03387 0.06920 -0.01248 -0.03914 19 2S -0.03656 0.06338 -0.14401 0.02889 0.07809 20 2PX -0.07344 0.14774 -0.18244 0.12423 0.15363 21 2PY 0.01017 -0.01982 0.15744 0.18248 0.00826 22 2PZ 0.03660 -0.07636 0.15689 -0.00837 -0.05066 23 3S 0.00947 0.01598 -0.06288 0.01394 0.09103 24 3PX -0.00572 0.03328 -0.01035 0.06023 0.05155 25 3PY -0.00716 0.00750 0.07217 0.12104 0.02349 26 3PZ 0.00664 -0.01372 0.08828 0.00595 0.00956 27 4XX -0.00362 0.00683 0.00331 0.00425 0.00905 28 4YY 0.00197 -0.00391 0.00489 -0.00460 -0.00268 29 4ZZ 0.00121 -0.00333 0.00352 -0.00045 -0.01327 30 4XY 0.00125 -0.00243 0.00244 0.00985 -0.00317 31 4XZ 0.00482 -0.00896 0.00890 -0.00406 0.00230 32 4YZ -0.00128 0.00250 -0.00434 -0.00552 -0.00056 33 4 H 1S 0.01303 -0.02811 0.04387 -0.00993 -0.00382 34 2S 0.01856 -0.03297 0.09600 -0.02491 0.00036 35 5 C 1S -0.00341 0.00799 -0.00945 0.00013 0.01143 36 2S 0.00805 -0.01931 0.03038 0.00050 -0.02691 37 2PX 0.00307 -0.00919 0.01473 -0.00883 -0.00518 38 2PY -0.00518 0.01249 -0.01521 -0.02108 0.00684 39 2PZ -0.01241 0.03302 -0.03576 -0.00143 0.03368 40 3S -0.00219 -0.01801 -0.04252 -0.00516 -0.08499 41 3PX -0.00764 0.00396 -0.04323 -0.01655 0.00308 42 3PY 0.00079 0.00485 0.00316 -0.02906 -0.00005 43 3PZ -0.00504 0.01555 0.01168 0.01319 0.04883 44 4XX -0.00001 -0.00008 -0.00258 -0.00204 -0.00059 45 4YY -0.00014 0.00036 0.00088 0.00090 0.00028 46 4ZZ -0.00100 0.00208 -0.00262 0.00238 0.00429 47 4XY 0.00027 -0.00062 0.00005 -0.00203 -0.00086 48 4XZ 0.00211 -0.00444 0.00605 -0.00466 -0.00633 49 4YZ -0.00018 0.00030 -0.00719 -0.00905 -0.00091 50 6 H 1S -0.00745 0.01733 -0.03355 -0.00072 0.01537 51 2S -0.01207 0.02472 -0.06995 -0.00396 0.03065 52 7 C 1S -0.00459 0.00658 0.00313 0.00371 0.01012 53 2S 0.00658 -0.01954 -0.01041 -0.00845 -0.02795 54 2PX 0.00313 -0.01041 -0.05690 -0.03147 -0.01683 55 2PY 0.00371 -0.00845 -0.03147 -0.10394 -0.02503 56 2PZ -0.01012 0.02795 0.01683 0.02503 0.03608 57 3S 0.02760 -0.02935 0.02656 -0.01388 -0.03316 58 3PX 0.00253 -0.00977 -0.04661 -0.02867 -0.01664 59 3PY 0.00343 -0.00831 -0.04064 -0.09452 -0.02860 60 3PZ -0.01020 0.00626 -0.02201 0.00785 -0.01048 61 4XX -0.00044 -0.00001 -0.00002 0.00073 -0.00036 62 4YY -0.00044 -0.00028 -0.00130 -0.00117 -0.00089 63 4ZZ -0.00079 0.00055 0.00177 0.00141 0.00117 64 4XY -0.00002 -0.00047 0.00096 0.00135 -0.00009 65 4XZ 0.00037 -0.00055 0.00217 -0.00099 -0.00066 66 4YZ 0.00018 -0.00039 -0.00109 -0.00017 -0.00082 67 8 H 1S -0.00248 0.00754 0.00837 0.00732 0.00905 68 2S -0.00361 0.01354 0.02719 0.02064 0.02463 69 9 C 1S -0.00188 0.00452 0.00507 -0.00258 0.00947 70 2S 0.00482 -0.00915 -0.01179 0.01152 -0.01815 71 2PX -0.00332 0.00980 0.01170 -0.00895 0.00623 72 2PY 0.00233 -0.01074 -0.01074 0.01516 -0.00543 73 2PZ -0.01008 0.02605 0.01528 -0.02638 0.03533 74 3S -0.00250 -0.01275 -0.03943 -0.02496 -0.07999 75 3PX 0.00008 0.00678 0.01469 -0.00008 0.00806 76 3PY -0.00056 -0.00525 -0.01384 0.01174 -0.00077 77 3PZ -0.00694 0.02183 0.01823 -0.01114 0.05357 78 4XX -0.00026 0.00065 0.00116 0.00200 0.00081 79 4YY 0.00016 -0.00042 -0.00196 -0.00365 -0.00128 80 4ZZ -0.00049 0.00081 0.00247 0.00065 0.00189 81 4XY -0.00026 0.00086 0.00124 -0.00015 0.00083 82 4XZ -0.00106 0.00215 0.00362 -0.00485 0.00279 83 4YZ 0.00116 -0.00266 -0.00442 0.00330 -0.00360 84 10 H 1S -0.00412 0.01082 0.01587 -0.00465 0.01090 85 2S -0.00541 0.01200 0.02861 -0.00030 0.02098 86 11 H 1S -0.00199 0.00839 0.00381 -0.02437 0.00437 87 2S -0.00264 0.00790 0.00476 -0.03233 0.01229 88 12 C 1S 0.01244 -0.02357 -0.04416 0.03607 -0.02997 89 2S -0.02396 0.03949 0.09016 -0.07420 0.05501 90 2PX 0.04592 -0.09405 -0.13092 0.13906 -0.08290 91 2PY -0.04790 0.10349 0.15609 -0.10582 0.09324 92 2PZ 0.02375 -0.04948 -0.07090 0.08844 -0.03186 93 3S 0.00574 0.02216 0.11981 -0.05715 0.11778 94 3PX 0.00844 -0.03021 -0.05937 0.07259 -0.04276 95 3PY -0.00940 0.03227 0.07740 -0.05670 0.04712 96 3PZ 0.00508 -0.00884 -0.03349 0.04982 0.00331 97 4XX -0.00153 0.00225 -0.00848 -0.00636 0.00273 98 4YY -0.00124 0.00156 0.00508 0.00791 0.00281 99 4ZZ 0.00066 -0.00218 -0.00164 0.00160 -0.00988 100 4XY 0.00455 -0.00898 -0.00419 0.00380 -0.00623 101 4XZ -0.00296 0.00534 0.00393 -0.00633 -0.00254 102 4YZ 0.00307 -0.00570 -0.00650 0.00321 0.00243 103 13 H 1S 0.00836 -0.01923 -0.03479 0.00782 -0.00216 104 2S 0.01324 -0.02578 -0.08285 -0.00586 -0.01065 105 14 H 1S 0.00784 -0.02317 -0.01466 0.02370 -0.00466 106 2S 0.01198 -0.02844 -0.01757 0.06285 -0.00792 107 15 C 1S 0.00027 0.00024 -0.00114 -0.00299 -0.00030 108 2S -0.00037 -0.00033 0.00188 0.00789 0.00138 109 2PX 0.00019 -0.00112 0.00114 0.00274 0.00073 110 2PY 0.00136 -0.00248 -0.00334 -0.01145 -0.00154 111 2PZ 0.00231 -0.00451 -0.00771 -0.02135 -0.00326 112 3S -0.00011 -0.00143 0.00543 0.01461 0.00083 113 3PX -0.00031 0.00114 0.00565 0.01038 0.00087 114 3PY 0.00091 -0.00222 -0.00394 -0.00299 -0.00133 115 3PZ 0.00177 -0.00298 -0.01166 -0.02405 -0.00635 116 4XX -0.00012 0.00031 0.00010 0.00052 0.00016 117 4YY 0.00038 -0.00037 -0.00110 -0.00278 -0.00051 118 4ZZ -0.00008 0.00011 0.00039 0.00156 0.00022 119 4XY 0.00032 -0.00043 -0.00077 -0.00163 -0.00015 120 4XZ 0.00046 -0.00087 -0.00119 -0.00279 -0.00053 121 4YZ 0.00018 -0.00052 -0.00084 -0.00176 -0.00062 122 16 C 1S -0.00087 0.00340 0.00223 0.00345 0.00462 123 2S 0.00284 -0.00361 -0.00600 -0.00871 -0.00685 124 2PX -0.00598 0.01530 0.00835 0.01207 0.00694 125 2PY -0.00614 0.01796 0.00500 0.00240 0.00664 126 2PZ -0.00131 0.00281 0.00875 0.01762 0.01472 127 3S -0.00273 -0.01790 0.00820 -0.00113 -0.04084 128 3PX -0.00230 0.01589 -0.00722 0.00856 0.00736 129 3PY -0.00469 0.01285 0.02081 0.00853 0.00807 130 3PZ 0.00257 0.00144 -0.01393 -0.01041 0.01209 131 4XX -0.00016 0.00093 0.00005 -0.00007 0.00083 132 4YY -0.00010 0.00008 -0.00020 -0.00067 0.00035 133 4ZZ 0.00014 -0.00011 0.00049 0.00040 -0.00009 134 4XY 0.00012 -0.00031 -0.00171 -0.00234 -0.00092 135 4XZ -0.00042 0.00030 0.00311 0.00522 0.00158 136 4YZ -0.00029 0.00009 0.00308 0.00546 0.00217 137 17 C 1S -0.00178 0.00203 -0.00361 -0.01015 -0.00432 138 2S 0.00088 -0.01176 0.00713 0.01513 0.00318 139 2PX 0.00708 -0.00896 -0.05580 -0.08499 -0.02216 140 2PY 0.00337 -0.00217 -0.05345 -0.09619 -0.03274 141 2PZ -0.00036 0.00341 -0.01151 -0.02837 -0.01781 142 3S 0.01627 -0.00058 -0.00096 0.03823 0.03810 143 3PX -0.00155 -0.00702 -0.01994 -0.05985 -0.01612 144 3PY -0.00364 0.00783 -0.04996 -0.05825 -0.02308 145 3PZ 0.00003 0.00570 -0.02708 -0.03775 0.00623 146 4XX -0.00002 -0.00077 -0.00252 -0.00198 -0.00006 147 4YY -0.00145 0.00260 0.00488 0.00450 0.00217 148 4ZZ -0.00025 -0.00060 -0.00099 -0.00146 -0.00225 149 4XY -0.00108 0.00262 0.00294 0.00601 0.00200 150 4XZ -0.00072 0.00176 0.00120 0.00142 -0.00062 151 4YZ -0.00060 0.00158 0.00154 0.00189 -0.00082 152 18 H 1S 0.00153 -0.00249 -0.00486 -0.01279 -0.00197 153 2S 0.00193 -0.00161 -0.00985 -0.02779 -0.00339 154 19 H 1S -0.00232 0.00538 0.01188 0.01953 0.00855 155 2S -0.00405 0.00722 0.03080 0.03566 0.01617 156 20 H 1S 0.00589 -0.01361 -0.02040 -0.02038 -0.00124 157 2S 0.00655 -0.01226 -0.04127 -0.04793 -0.01064 158 21 H 1S -0.00090 0.00132 0.00239 0.00531 0.00104 159 2S -0.00194 0.00386 0.00850 0.01245 0.00333 160 22 O 1S -0.00086 0.00338 0.00238 0.01008 0.00120 161 2S 0.00268 -0.00669 -0.00742 -0.02196 -0.00204 162 2PX -0.00866 0.01317 0.02921 0.06208 0.01558 163 2PY -0.00889 0.01757 0.02472 0.06628 0.01290 164 2PZ -0.00037 -0.00094 -0.00146 -0.00086 -0.00425 165 3S 0.00062 -0.01747 -0.00524 -0.05594 -0.00874 166 3PX -0.00749 0.00983 0.02888 0.05297 0.01507 167 3PY -0.00484 0.01409 0.01698 0.05225 0.01129 168 3PZ 0.00011 -0.00346 -0.00072 -0.00652 -0.00475 169 4XX 0.00030 0.00092 -0.00115 -0.00040 0.00037 170 4YY -0.00003 0.00044 0.00169 0.00443 0.00134 171 4ZZ 0.00025 0.00059 -0.00094 -0.00046 -0.00067 172 4XY -0.00027 0.00084 0.00077 0.00236 0.00032 173 4XZ -0.00036 0.00061 0.00079 0.00133 -0.00013 174 4YZ -0.00038 0.00095 0.00067 0.00295 0.00044 175 23 O 1S 0.00002 -0.00146 -0.00101 -0.00291 -0.00133 176 2S -0.00038 0.00284 0.00527 0.00861 0.00304 177 2PX 0.00102 -0.00619 0.00418 0.00801 0.00389 178 2PY 0.00122 -0.00717 -0.00201 -0.00222 -0.00519 179 2PZ 0.00050 -0.00170 -0.00397 -0.00768 -0.00657 180 3S 0.00101 0.00705 -0.00559 0.01492 0.00946 181 3PX 0.00184 -0.00706 -0.00072 0.00302 0.00182 182 3PY 0.00035 -0.00720 0.00313 0.00159 -0.00442 183 3PZ 0.00003 -0.00141 -0.00125 -0.00584 -0.00675 184 4XX -0.00033 0.00024 0.00124 0.00126 0.00029 185 4YY 0.00036 -0.00081 -0.00032 -0.00128 -0.00060 186 4ZZ -0.00018 -0.00013 0.00104 0.00076 -0.00003 187 4XY 0.00003 -0.00020 -0.00021 -0.00061 -0.00015 188 4XZ -0.00003 0.00005 0.00044 0.00071 0.00019 189 4YZ 0.00006 0.00026 -0.00031 -0.00034 -0.00010 6 7 8 9 10 6 3S 0.29354 7 3PX 0.02128 0.08688 8 3PY 0.03135 0.05105 0.13458 9 3PZ 0.00442 0.00139 0.02086 0.05435 10 4XX -0.00795 -0.00383 -0.00300 0.00273 0.00134 11 4YY -0.01007 0.00293 0.00215 0.00209 0.00022 12 4ZZ 0.00408 0.00124 0.00070 -0.00642 -0.00083 13 4XY -0.00466 -0.00273 -0.00247 -0.00207 0.00007 14 4XZ -0.00247 0.00367 -0.00016 -0.00083 -0.00006 15 4YZ -0.00191 0.00000 0.00336 0.00167 0.00014 16 2 H 1S 0.11156 0.01080 0.00248 -0.08502 -0.01016 17 2S 0.03260 -0.00333 -0.00816 -0.07297 -0.00812 18 3 C 1S -0.01204 0.01450 0.00123 -0.01123 -0.00434 19 2S 0.03990 -0.03845 -0.00105 0.02913 0.00759 20 2PX 0.16228 -0.04941 0.05751 0.06277 -0.00395 21 2PY -0.00231 0.08770 0.13404 0.01794 -0.00511 22 2PZ -0.05279 0.07191 0.00031 -0.00610 -0.00900 23 3S -0.02058 -0.00407 0.00533 0.01666 0.00806 24 3PX 0.03123 0.00713 0.03953 0.01564 -0.00238 25 3PY 0.01950 0.04372 0.08766 0.01808 -0.00416 26 3PZ -0.00712 0.04173 0.01720 0.00191 -0.00397 27 4XX 0.00650 0.00262 0.00442 0.00289 0.00016 28 4YY -0.00338 0.00047 -0.00206 -0.00127 -0.00013 29 4ZZ -0.00245 0.00120 -0.00142 -0.00390 -0.00047 30 4XY 0.00010 0.00237 0.00561 0.00002 -0.00046 31 4XZ -0.01073 0.00332 -0.00132 0.00060 0.00038 32 4YZ 0.00289 -0.00337 -0.00489 0.00013 -0.00017 33 4 H 1S -0.05137 0.01816 0.00537 -0.00706 0.00659 34 2S -0.05570 0.03605 0.00627 -0.00967 0.00408 35 5 C 1S 0.00706 -0.00614 0.00155 0.00344 0.00103 36 2S -0.01922 0.01691 -0.00071 -0.00954 -0.00218 37 2PX -0.04787 0.01867 -0.01350 -0.00176 -0.00131 38 2PY 0.03007 -0.02828 -0.03301 0.01632 -0.00229 39 2PZ 0.02491 -0.02794 0.01268 -0.00508 0.00349 40 3S -0.00699 -0.02045 -0.02003 -0.02323 -0.00234 41 3PX -0.00647 -0.02030 -0.02113 0.00345 0.00003 42 3PY 0.00547 -0.01332 -0.02960 0.00540 -0.00170 43 3PZ 0.01195 0.00760 0.02142 0.00733 0.00134 44 4XX 0.00061 -0.00243 -0.00192 0.00061 0.00009 45 4YY 0.00071 0.00014 0.00118 -0.00002 0.00002 46 4ZZ 0.00177 0.00025 0.00133 0.00120 0.00017 47 4XY -0.00094 0.00025 -0.00233 -0.00008 0.00001 48 4XZ -0.00699 0.00245 -0.00236 -0.00322 0.00012 49 4YZ 0.00034 -0.00475 -0.00702 -0.00063 0.00023 50 6 H 1S 0.03976 -0.02891 -0.00069 0.00619 0.00052 51 2S 0.04600 -0.04555 -0.00681 0.01435 0.00154 52 7 C 1S 0.02760 0.00253 0.00343 0.01020 -0.00044 53 2S -0.02935 -0.00977 -0.00831 -0.00626 -0.00001 54 2PX 0.02656 -0.04661 -0.04064 0.02201 -0.00002 55 2PY -0.01388 -0.02867 -0.09452 -0.00785 0.00073 56 2PZ 0.03316 0.01664 0.02860 -0.01048 0.00036 57 3S -0.04354 0.00803 -0.01187 -0.00696 0.00039 58 3PX 0.00803 -0.03040 -0.03537 0.00961 -0.00006 59 3PY -0.01187 -0.03537 -0.08214 -0.00690 0.00100 60 3PZ 0.00696 -0.00961 0.00690 -0.01224 0.00042 61 4XX 0.00039 -0.00006 0.00100 -0.00042 0.00007 62 4YY 0.00016 -0.00069 -0.00162 0.00008 0.00011 63 4ZZ 0.00058 0.00130 0.00113 -0.00026 -0.00018 64 4XY -0.00045 0.00148 0.00136 -0.00046 0.00011 65 4XZ -0.00199 0.00190 -0.00057 -0.00084 -0.00007 66 4YZ -0.00050 -0.00089 0.00039 -0.00061 0.00000 67 8 H 1S 0.00683 0.00707 0.00885 -0.00887 -0.00035 68 2S 0.01579 0.01989 0.02051 -0.00300 -0.00131 69 9 C 1S 0.00063 0.00497 -0.00005 0.00297 0.00046 70 2S -0.00690 -0.00965 0.00391 -0.00873 -0.00115 71 2PX 0.01129 0.01018 -0.00689 -0.01256 0.00022 72 2PY 0.01494 -0.02705 0.01466 0.02170 -0.00134 73 2PZ 0.02630 0.01784 -0.01499 0.01261 0.00239 74 3S -0.00944 -0.03636 -0.02905 -0.02681 -0.00201 75 3PX 0.00764 0.01047 -0.00018 -0.00304 -0.00032 76 3PY 0.01044 -0.01673 0.00963 0.01197 -0.00031 77 3PZ 0.01954 0.01327 -0.00004 0.01613 0.00155 78 4XX 0.00034 0.00125 0.00215 -0.00033 0.00001 79 4YY -0.00068 -0.00058 -0.00402 0.00000 0.00014 80 4ZZ 0.00049 0.00042 0.00173 0.00037 -0.00005 81 4XY 0.00067 0.00127 -0.00003 -0.00076 0.00004 82 4XZ 0.00239 0.00114 -0.00205 0.00053 -0.00025 83 4YZ -0.00074 -0.00246 0.00167 0.00002 -0.00019 84 10 H 1S 0.01434 0.00934 0.00148 -0.00439 -0.00049 85 2S 0.01287 0.01853 0.01139 -0.00184 -0.00056 86 11 H 1S -0.00714 0.01260 -0.02215 -0.00996 0.00150 87 2S -0.00384 0.01210 -0.02883 -0.00251 0.00252 88 12 C 1S 0.00108 -0.00524 0.00169 -0.00483 -0.00143 89 2S 0.01380 0.01805 -0.01259 0.01502 0.00169 90 2PX -0.09340 -0.04187 0.03897 -0.01734 0.00993 91 2PY 0.06880 0.05917 -0.04389 0.00852 0.00375 92 2PZ -0.03175 -0.02975 0.03958 -0.01131 -0.00316 93 3S -0.00960 0.03146 0.01345 0.02719 0.00263 94 3PX -0.02438 -0.01695 0.02246 -0.00470 0.00367 95 3PY 0.01393 0.02816 -0.02374 0.00357 0.00258 96 3PZ -0.00118 -0.00868 0.02541 -0.00175 -0.00115 97 4XX -0.00028 -0.00431 -0.00567 0.00006 0.00080 98 4YY 0.00363 0.00403 0.00668 0.00209 -0.00050 99 4ZZ -0.00155 -0.00121 -0.00045 -0.00350 -0.00035 100 4XY -0.00794 -0.00202 0.00103 -0.00120 0.00018 101 4XZ 0.00518 0.00106 -0.00285 -0.00178 -0.00051 102 4YZ -0.00384 -0.00329 0.00178 0.00226 0.00003 103 13 H 1S -0.03973 -0.01726 -0.00861 0.00045 0.00875 104 2S -0.04434 -0.03715 -0.02828 -0.00503 0.00871 105 14 H 1S -0.01004 -0.00690 0.02696 0.01210 -0.00292 106 2S -0.00441 0.00203 0.04470 0.01397 -0.00322 107 15 C 1S -0.00368 -0.00180 -0.00194 -0.00126 0.00000 108 2S 0.00582 0.00621 0.00377 0.00123 0.00021 109 2PX -0.00543 0.00116 0.00371 -0.00570 -0.00013 110 2PY -0.01153 -0.01195 -0.00373 -0.00221 -0.00019 111 2PZ -0.01394 -0.01123 -0.01395 0.00028 0.00036 112 3S 0.00443 0.00892 0.00692 0.00086 0.00015 113 3PX 0.00744 0.00588 0.00652 0.00362 -0.00010 114 3PY -0.00018 -0.00282 -0.00163 0.00250 0.00032 115 3PZ -0.00333 -0.01094 -0.01834 -0.00134 0.00034 116 4XX 0.00177 0.00035 0.00018 0.00125 -0.00003 117 4YY -0.00272 -0.00122 -0.00165 -0.00214 -0.00001 118 4ZZ 0.00080 0.00031 0.00111 0.00083 0.00000 119 4XY -0.00332 -0.00154 -0.00067 -0.00188 0.00001 120 4XZ -0.00359 -0.00160 -0.00202 -0.00136 0.00006 121 4YZ 0.00033 -0.00065 -0.00147 -0.00048 0.00002 122 16 C 1S -0.00191 0.00259 0.00291 -0.00120 0.00001 123 2S -0.00263 -0.00498 -0.00729 -0.00026 0.00038 124 2PX 0.00920 -0.00178 0.02574 -0.00904 -0.00185 125 2PY -0.00496 -0.00067 0.01485 -0.01266 -0.00194 126 2PZ 0.00300 0.01855 0.01430 -0.00282 0.00083 127 3S -0.00974 0.00039 -0.00298 -0.00289 0.00004 128 3PX 0.00802 -0.00697 0.01411 -0.00453 -0.00116 129 3PY -0.00119 0.00678 0.01712 -0.00775 -0.00198 130 3PZ 0.00634 -0.00139 -0.01235 0.00361 0.00133 131 4XX -0.00051 0.00011 0.00054 -0.00100 -0.00004 132 4YY 0.00043 0.00015 -0.00098 0.00086 0.00004 133 4ZZ 0.00088 0.00009 0.00024 0.00030 -0.00003 134 4XY 0.00077 -0.00178 -0.00234 0.00078 -0.00003 135 4XZ 0.00202 0.00259 0.00404 0.00121 -0.00005 136 4YZ -0.00001 0.00275 0.00373 0.00080 0.00002 137 17 C 1S 0.00643 -0.00539 0.00004 -0.00140 -0.00041 138 2S -0.00115 0.00890 0.00216 0.00541 0.00005 139 2PX -0.03657 -0.04285 -0.06051 -0.02168 0.00119 140 2PY 0.00328 -0.04567 -0.06340 -0.00958 -0.00061 141 2PZ 0.00310 -0.02345 -0.01665 0.00035 -0.00069 142 3S 0.01385 0.01386 0.01593 0.01742 0.00019 143 3PX -0.01977 -0.02312 -0.03871 -0.01251 0.00039 144 3PY 0.00397 -0.03718 -0.04197 -0.00784 -0.00070 145 3PZ 0.00071 -0.02219 -0.02789 -0.00033 0.00085 146 4XX -0.00389 -0.00186 -0.00145 -0.00224 0.00004 147 4YY 0.00638 0.00391 0.00377 0.00275 -0.00010 148 4ZZ -0.00161 -0.00119 -0.00109 -0.00074 0.00002 149 4XY 0.00235 0.00211 0.00458 0.00115 -0.00016 150 4XZ 0.00168 -0.00021 0.00232 -0.00026 -0.00021 151 4YZ -0.00038 0.00098 0.00156 -0.00189 -0.00014 152 18 H 1S -0.01619 -0.00920 -0.00530 -0.01053 -0.00010 153 2S -0.02884 -0.01837 -0.01287 -0.01948 -0.00040 154 19 H 1S 0.00796 0.01045 0.02138 -0.00249 -0.00034 155 2S 0.00730 0.02163 0.03645 -0.00298 -0.00109 156 20 H 1S -0.02749 -0.00693 -0.02254 -0.01069 0.00145 157 2S -0.03276 -0.02357 -0.04295 -0.01626 0.00205 158 21 H 1S 0.01208 0.00401 0.00158 0.00876 0.00003 159 2S 0.02082 0.00776 0.00649 0.01473 -0.00026 160 22 O 1S 0.00144 0.00641 0.00263 -0.00206 0.00003 161 2S 0.00390 -0.01295 -0.00683 0.00694 -0.00014 162 2PX 0.09211 0.04297 0.03824 0.05303 -0.00078 163 2PY 0.04868 0.03115 0.04551 0.02806 -0.00034 164 2PZ 0.02108 0.01288 -0.01181 -0.00720 0.00011 165 3S -0.02045 -0.02509 -0.02387 0.00110 0.00104 166 3PX 0.06528 0.03638 0.03393 0.03855 -0.00031 167 3PY 0.04105 0.02364 0.03456 0.02404 -0.00043 168 3PZ 0.00959 0.00742 -0.01158 -0.00614 0.00035 169 4XX 0.00201 -0.00014 -0.00059 0.00102 -0.00003 170 4YY 0.00033 0.00159 0.00301 0.00034 -0.00007 171 4ZZ 0.00178 0.00051 -0.00115 -0.00060 -0.00002 172 4XY 0.00053 0.00067 0.00173 0.00002 -0.00005 173 4XZ 0.00375 0.00120 0.00076 0.00165 -0.00006 174 4YZ 0.00204 0.00127 0.00209 0.00096 -0.00001 175 23 O 1S 0.00457 -0.00092 -0.00208 0.00260 -0.00010 176 2S -0.01157 0.00469 0.00614 -0.00614 0.00019 177 2PX 0.00221 0.00887 -0.00040 0.01151 0.00054 178 2PY 0.01281 -0.00523 -0.00674 0.01517 0.00013 179 2PZ 0.00840 -0.00886 -0.00805 -0.00077 -0.00023 180 3S -0.00784 -0.00200 0.01131 -0.00440 0.00037 181 3PX 0.00101 0.00420 -0.00407 0.00955 0.00068 182 3PY 0.00781 0.00045 -0.00336 0.01145 0.00021 183 3PZ 0.00526 -0.00585 -0.00639 -0.00116 -0.00038 184 4XX 0.00069 0.00071 0.00124 0.00035 -0.00008 185 4YY -0.00078 -0.00027 -0.00132 -0.00004 0.00007 186 4ZZ -0.00018 0.00119 0.00066 -0.00002 0.00001 187 4XY -0.00010 -0.00038 -0.00064 0.00005 -0.00001 188 4XZ 0.00019 0.00034 0.00054 -0.00017 0.00000 189 4YZ -0.00056 -0.00023 -0.00016 -0.00050 -0.00002 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00040 0.00185 13 4XY -0.00009 0.00034 0.00090 14 4XZ 0.00033 -0.00008 -0.00012 0.00071 15 4YZ 0.00012 -0.00016 -0.00002 -0.00024 0.00038 16 2 H 1S -0.00811 0.01662 0.00185 -0.00063 -0.00237 17 2S -0.00547 0.01575 0.00344 -0.00082 -0.00162 18 3 C 1S 0.00275 0.00162 0.00133 0.00435 -0.00115 19 2S -0.00570 -0.00337 -0.00236 -0.00871 0.00233 20 2PX -0.00709 -0.00173 -0.00221 -0.00980 0.00387 21 2PY 0.00647 0.00018 -0.01199 0.00393 0.00459 22 2PZ 0.00276 0.01232 0.00174 -0.00305 0.00024 23 3S -0.00163 -0.00546 -0.00125 -0.00542 0.00182 24 3PX -0.00056 -0.00071 -0.00240 -0.00183 0.00168 25 3PY 0.00328 0.00019 -0.00835 0.00080 0.00308 26 3PZ 0.00219 0.00297 -0.00080 0.00012 -0.00027 27 4XX 0.00007 -0.00069 -0.00040 0.00031 0.00002 28 4YY 0.00031 -0.00004 0.00008 0.00041 -0.00014 29 4ZZ -0.00012 0.00096 0.00026 -0.00008 -0.00005 30 4XY 0.00014 0.00045 0.00017 -0.00007 0.00021 31 4XZ 0.00052 -0.00038 -0.00030 0.00039 0.00005 32 4YZ -0.00022 0.00013 -0.00009 -0.00014 0.00001 33 4 H 1S 0.00274 -0.00556 -0.00402 0.00406 -0.00010 34 2S 0.00426 -0.00527 -0.00382 0.00629 -0.00095 35 5 C 1S 0.00018 -0.00185 -0.00043 0.00123 -0.00017 36 2S -0.00032 0.00428 0.00068 -0.00226 0.00048 37 2PX -0.00054 0.00142 -0.00333 -0.00061 0.00153 38 2PY -0.00004 0.00018 -0.00707 0.00037 0.00264 39 2PZ 0.00146 -0.00989 -0.00076 0.00717 -0.00132 40 3S -0.00182 0.00641 0.00340 -0.00410 0.00039 41 3PX -0.00101 0.00003 -0.00191 -0.00173 0.00093 42 3PY -0.00031 0.00066 -0.00530 0.00031 0.00147 43 3PZ 0.00178 -0.00506 -0.00078 0.00249 -0.00021 44 4XX 0.00001 -0.00025 0.00001 0.00028 0.00001 45 4YY 0.00010 -0.00018 -0.00005 0.00020 -0.00005 46 4ZZ -0.00014 -0.00003 -0.00008 -0.00038 0.00007 47 4XY -0.00002 0.00012 0.00007 -0.00005 0.00005 48 4XZ 0.00016 0.00015 0.00009 0.00029 -0.00015 49 4YZ -0.00025 -0.00002 0.00047 -0.00009 -0.00017 50 6 H 1S -0.00008 -0.00253 0.00007 0.00104 -0.00010 51 2S -0.00094 -0.00366 0.00002 0.00036 -0.00001 52 7 C 1S -0.00044 -0.00079 -0.00002 -0.00037 -0.00018 53 2S -0.00028 0.00055 -0.00047 0.00055 0.00039 54 2PX -0.00130 0.00177 0.00096 -0.00217 0.00109 55 2PY -0.00117 0.00141 0.00135 0.00099 0.00017 56 2PZ 0.00089 -0.00117 0.00009 -0.00066 -0.00082 57 3S 0.00016 0.00058 -0.00045 0.00199 0.00050 58 3PX -0.00069 0.00130 0.00148 -0.00190 0.00089 59 3PY -0.00162 0.00113 0.00136 0.00057 -0.00039 60 3PZ -0.00008 0.00026 0.00046 -0.00084 -0.00061 61 4XX 0.00011 -0.00018 0.00011 0.00007 0.00000 62 4YY 0.00004 -0.00005 0.00005 -0.00002 0.00008 63 4ZZ -0.00005 0.00037 0.00001 -0.00011 -0.00010 64 4XY 0.00005 0.00001 0.00039 0.00003 -0.00011 65 4XZ 0.00002 0.00011 -0.00003 -0.00021 0.00008 66 4YZ -0.00008 0.00010 0.00011 0.00008 -0.00018 67 8 H 1S 0.00003 0.00087 0.00011 -0.00036 -0.00061 68 2S 0.00000 0.00156 -0.00002 -0.00046 -0.00078 69 9 C 1S 0.00045 -0.00142 -0.00011 -0.00080 0.00079 70 2S -0.00095 0.00319 0.00021 0.00154 -0.00142 71 2PX 0.00109 -0.00084 0.00078 -0.00059 0.00059 72 2PY -0.00047 0.00069 -0.00108 0.00075 -0.00048 73 2PZ 0.00243 -0.00808 -0.00207 -0.00493 0.00547 74 3S -0.00264 0.00575 0.00035 0.00156 -0.00198 75 3PX 0.00061 -0.00032 0.00025 -0.00007 0.00042 76 3PY 0.00002 -0.00022 -0.00028 0.00036 -0.00015 77 3PZ 0.00159 -0.00556 -0.00257 -0.00195 0.00250 78 4XX 0.00010 -0.00023 -0.00004 -0.00014 0.00012 79 4YY -0.00003 -0.00010 0.00013 -0.00011 0.00020 80 4ZZ 0.00006 0.00009 -0.00024 0.00023 -0.00026 81 4XY 0.00006 -0.00006 0.00006 -0.00001 0.00001 82 4XZ 0.00022 -0.00012 -0.00007 0.00011 -0.00011 83 4YZ 0.00019 0.00016 0.00006 -0.00017 0.00005 84 10 H 1S 0.00148 -0.00152 -0.00039 -0.00062 0.00075 85 2S 0.00239 -0.00248 -0.00038 -0.00067 0.00054 86 11 H 1S -0.00032 -0.00102 0.00039 -0.00054 0.00087 87 2S -0.00043 -0.00202 0.00119 -0.00035 0.00114 88 12 C 1S -0.00217 0.00156 0.00437 -0.00280 0.00238 89 2S 0.00325 -0.00345 -0.00808 0.00538 -0.00462 90 2PX -0.00582 0.00290 0.00345 -0.00441 0.00553 91 2PY -0.00835 -0.00282 -0.00314 0.00632 -0.00337 92 2PZ -0.00373 0.00944 0.00565 0.00256 -0.00344 93 3S 0.00542 -0.00724 -0.01029 0.00641 -0.00422 94 3PX -0.00314 0.00214 0.00117 -0.00221 0.00259 95 3PY -0.00302 -0.00228 -0.00109 0.00361 -0.00160 96 3PZ -0.00205 0.00365 0.00312 0.00078 -0.00156 97 4XX -0.00057 -0.00041 0.00005 -0.00032 0.00011 98 4YY 0.00072 -0.00025 -0.00024 -0.00007 0.00023 99 4ZZ -0.00030 0.00084 0.00032 0.00012 -0.00017 100 4XY 0.00031 0.00014 0.00018 -0.00010 0.00017 101 4XZ 0.00007 0.00018 0.00001 0.00011 -0.00025 102 4YZ 0.00043 -0.00024 0.00001 -0.00019 0.00014 103 13 H 1S -0.00315 -0.00269 -0.00197 -0.00112 0.00196 104 2S -0.00459 -0.00207 0.00141 -0.00287 0.00230 105 14 H 1S 0.00852 -0.00239 -0.00298 -0.00156 0.00078 106 2S 0.00744 -0.00166 -0.00037 -0.00201 0.00206 107 15 C 1S 0.00012 0.00016 -0.00028 -0.00002 -0.00009 108 2S -0.00003 -0.00029 0.00103 0.00011 0.00009 109 2PX 0.00027 -0.00020 0.00035 0.00013 0.00026 110 2PY 0.00057 -0.00007 -0.00039 -0.00014 -0.00001 111 2PZ 0.00046 -0.00011 0.00031 -0.00006 -0.00032 112 3S 0.00036 -0.00018 0.00132 0.00028 0.00023 113 3PX -0.00012 -0.00009 0.00019 0.00027 0.00030 114 3PY 0.00002 -0.00014 0.00112 -0.00004 -0.00004 115 3PZ -0.00026 0.00009 0.00033 -0.00009 -0.00020 116 4XX -0.00006 0.00000 -0.00008 -0.00002 -0.00001 117 4YY 0.00011 0.00000 -0.00008 -0.00004 -0.00007 118 4ZZ -0.00009 0.00002 0.00004 0.00001 0.00007 119 4XY 0.00013 -0.00001 0.00002 -0.00003 0.00000 120 4XZ 0.00013 -0.00004 0.00017 0.00001 0.00000 121 4YZ -0.00003 -0.00001 0.00005 0.00001 0.00002 122 16 C 1S 0.00024 -0.00007 -0.00049 -0.00025 -0.00027 123 2S -0.00030 0.00036 0.00107 0.00040 0.00025 124 2PX -0.00139 0.00063 -0.00555 -0.00105 -0.00073 125 2PY -0.00127 0.00064 -0.00619 -0.00130 -0.00123 126 2PZ 0.00119 -0.00103 0.00141 -0.00016 -0.00074 127 3S 0.00013 0.00170 0.00208 0.00116 0.00048 128 3PX -0.00142 0.00051 -0.00352 -0.00100 -0.00049 129 3PY -0.00033 0.00053 -0.00506 -0.00053 -0.00048 130 3PZ -0.00014 -0.00098 0.00188 -0.00013 -0.00017 131 4XX 0.00000 0.00001 -0.00023 -0.00008 -0.00007 132 4YY -0.00003 -0.00004 0.00011 0.00003 -0.00002 133 4ZZ 0.00002 -0.00001 0.00004 0.00003 0.00003 134 4XY -0.00009 0.00006 -0.00006 -0.00001 0.00008 135 4XZ 0.00017 -0.00007 0.00011 0.00008 0.00009 136 4YZ 0.00022 -0.00012 0.00026 0.00010 0.00009 137 17 C 1S -0.00117 0.00008 -0.00101 -0.00033 -0.00011 138 2S 0.00203 -0.00132 0.00281 0.00076 0.00072 139 2PX -0.00356 0.00090 -0.00182 -0.00168 -0.00182 140 2PY -0.00413 0.00200 -0.00601 -0.00200 -0.00214 141 2PZ -0.00259 0.00199 -0.00293 0.00008 0.00057 142 3S 0.00247 -0.00286 0.00361 0.00034 0.00121 143 3PX -0.00187 0.00072 -0.00210 -0.00043 -0.00128 144 3PY -0.00353 0.00204 -0.00414 -0.00204 -0.00115 145 3PZ -0.00196 -0.00003 -0.00154 -0.00065 -0.00007 146 4XX 0.00014 -0.00003 -0.00001 -0.00010 -0.00003 147 4YY -0.00016 0.00001 -0.00029 0.00009 -0.00002 148 4ZZ -0.00007 0.00015 0.00009 0.00000 -0.00001 149 4XY -0.00007 0.00007 -0.00027 0.00001 0.00011 150 4XZ -0.00008 0.00014 -0.00044 -0.00005 -0.00003 151 4YZ -0.00005 0.00011 -0.00024 -0.00002 -0.00001 152 18 H 1S 0.00061 -0.00012 -0.00018 -0.00016 -0.00014 153 2S 0.00067 0.00015 -0.00174 -0.00049 -0.00043 154 19 H 1S 0.00033 -0.00020 -0.00086 -0.00012 -0.00021 155 2S 0.00129 -0.00042 -0.00196 -0.00006 -0.00013 156 20 H 1S 0.00073 -0.00119 0.00289 -0.00033 -0.00043 157 2S -0.00068 -0.00045 0.00206 -0.00100 -0.00066 158 21 H 1S -0.00031 -0.00002 0.00001 0.00002 -0.00004 159 2S -0.00056 -0.00005 -0.00094 0.00021 0.00022 160 22 O 1S 0.00006 0.00031 -0.00002 0.00011 0.00009 161 2S -0.00007 -0.00072 0.00003 -0.00026 -0.00028 162 2PX -0.00251 -0.00015 -0.00165 0.00033 0.00019 163 2PY -0.00328 0.00077 -0.00068 0.00025 0.00102 164 2PZ -0.00016 0.00000 0.00042 0.00032 0.00006 165 3S -0.00018 -0.00078 0.00046 0.00033 -0.00071 166 3PX -0.00158 -0.00028 -0.00070 0.00054 0.00031 167 3PY -0.00191 0.00033 -0.00008 0.00012 0.00084 168 3PZ 0.00012 -0.00010 0.00087 0.00035 -0.00010 169 4XX -0.00017 0.00001 -0.00015 -0.00008 -0.00003 170 4YY 0.00023 -0.00008 0.00016 0.00002 0.00009 171 4ZZ -0.00007 0.00004 0.00008 -0.00002 -0.00001 172 4XY -0.00003 0.00005 -0.00011 -0.00001 0.00005 173 4XZ -0.00017 0.00004 -0.00017 0.00001 -0.00001 174 4YZ -0.00014 0.00002 0.00003 -0.00001 0.00002 175 23 O 1S -0.00012 -0.00012 0.00001 0.00003 0.00009 176 2S 0.00034 0.00021 0.00001 0.00002 -0.00022 177 2PX 0.00064 -0.00104 0.00291 0.00067 0.00061 178 2PY -0.00028 -0.00017 0.00181 0.00051 0.00113 179 2PZ -0.00028 0.00052 -0.00036 0.00004 0.00053 180 3S -0.00003 0.00004 0.00034 -0.00034 -0.00019 181 3PX 0.00059 -0.00085 0.00291 0.00055 0.00053 182 3PY 0.00008 -0.00017 0.00170 0.00056 0.00088 183 3PZ -0.00023 0.00054 -0.00067 0.00006 0.00043 184 4XX -0.00001 0.00000 -0.00017 -0.00001 0.00001 185 4YY 0.00006 -0.00001 0.00018 0.00003 0.00002 186 4ZZ 0.00002 -0.00001 0.00004 0.00002 -0.00003 187 4XY 0.00001 0.00000 0.00000 0.00000 0.00003 188 4XZ 0.00004 0.00001 -0.00002 -0.00001 0.00000 189 4YZ -0.00001 0.00003 -0.00010 -0.00002 -0.00002 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.17480 0.16312 18 3 C 1S 0.01202 0.01331 2.05282 19 2S -0.02505 -0.02557 -0.06255 0.32755 20 2PX -0.02659 -0.04540 0.00131 0.00543 0.40211 21 2PY -0.00096 -0.00975 0.00140 -0.00251 -0.03125 22 2PZ 0.03529 0.07177 0.00096 0.00036 -0.00023 23 3S -0.05395 -0.05132 -0.15830 0.24228 -0.04226 24 3PX -0.01405 -0.02118 0.00982 -0.03047 0.12272 25 3PY -0.00252 -0.00957 -0.00113 0.00315 0.03527 26 3PZ 0.00018 0.00649 0.00251 -0.01345 0.00083 27 4XX -0.00390 -0.00647 -0.01781 -0.00166 0.00166 28 4YY -0.00033 0.00003 -0.01240 -0.01304 -0.00347 29 4ZZ 0.00812 0.00887 -0.01693 -0.00310 -0.00403 30 4XY 0.00251 0.00294 0.00350 -0.00743 0.00687 31 4XZ -0.00540 -0.00316 -0.00175 0.00281 -0.01435 32 4YZ 0.00110 0.00127 0.00134 -0.00254 0.00728 33 4 H 1S -0.02322 -0.02780 -0.06047 0.11438 -0.20428 34 2S -0.02695 -0.03281 -0.01307 0.02614 -0.18743 35 5 C 1S -0.00834 -0.01169 0.01657 -0.03200 0.00241 36 2S 0.01854 0.02553 -0.03200 0.05429 -0.00889 37 2PX 0.00164 0.01170 0.00241 -0.00889 0.03633 38 2PY -0.00155 0.00347 0.00531 -0.00508 0.06116 39 2PZ -0.03521 -0.06911 0.07761 -0.16009 0.00716 40 3S 0.05321 0.05940 -0.00528 0.03319 0.01566 41 3PX -0.00182 0.00343 -0.00238 0.01064 0.04579 42 3PY 0.00062 0.00550 0.00336 -0.00532 0.03494 43 3PZ -0.03275 -0.04660 0.01369 -0.04243 0.00475 44 4XX -0.00063 -0.00081 0.00297 -0.00672 0.00035 45 4YY -0.00046 -0.00112 0.00227 -0.00499 -0.00063 46 4ZZ -0.00128 -0.00111 -0.00698 0.01226 0.00110 47 4XY 0.00045 0.00118 -0.00043 0.00120 -0.00042 48 4XZ 0.00187 0.00241 -0.00025 -0.00026 -0.01310 49 4YZ 0.00001 0.00060 0.00005 -0.00010 0.00048 50 6 H 1S -0.00954 -0.02017 0.01228 -0.02561 0.02280 51 2S -0.01804 -0.02680 0.01413 -0.02480 0.04848 52 7 C 1S -0.00248 -0.00361 -0.00341 0.00805 0.00307 53 2S 0.00754 0.01354 0.00799 -0.01931 -0.00919 54 2PX 0.00837 0.02719 -0.00945 0.03038 0.01473 55 2PY 0.00732 0.02064 0.00013 0.00050 -0.00883 56 2PZ -0.00905 -0.02463 -0.01143 0.02691 0.00518 57 3S 0.00683 0.01579 0.00706 -0.01922 -0.04787 58 3PX 0.00707 0.01989 -0.00614 0.01691 0.01867 59 3PY 0.00885 0.02051 0.00155 -0.00071 -0.01350 60 3PZ 0.00887 0.00300 -0.00344 0.00954 0.00176 61 4XX -0.00035 -0.00131 0.00103 -0.00218 -0.00131 62 4YY 0.00003 0.00000 0.00018 -0.00032 -0.00054 63 4ZZ 0.00087 0.00156 -0.00185 0.00428 0.00142 64 4XY 0.00011 -0.00002 -0.00043 0.00068 -0.00333 65 4XZ 0.00036 0.00046 -0.00123 0.00226 0.00061 66 4YZ 0.00061 0.00078 0.00017 -0.00048 -0.00153 67 8 H 1S 0.00167 -0.00097 -0.00834 0.01854 0.00164 68 2S -0.00097 -0.00327 -0.01169 0.02553 0.01170 69 9 C 1S -0.00735 -0.00920 -0.00268 0.00518 0.00385 70 2S 0.01455 0.01851 0.00477 -0.00902 -0.00530 71 2PX -0.00280 -0.01379 -0.00545 0.01011 -0.00079 72 2PY 0.00327 0.01493 0.00575 -0.00901 -0.00024 73 2PZ -0.03619 -0.05934 -0.00391 0.00924 0.02808 74 3S 0.04866 0.05328 0.01276 -0.02471 -0.02149 75 3PX -0.00266 -0.00733 -0.00300 0.00543 0.00024 76 3PY -0.00061 0.00390 0.00401 -0.00652 0.00156 77 3PZ -0.03681 -0.04916 -0.00322 0.00783 0.02812 78 4XX -0.00079 -0.00199 -0.00007 -0.00015 0.00056 79 4YY -0.00016 0.00001 -0.00003 0.00016 -0.00004 80 4ZZ -0.00012 0.00026 -0.00013 0.00028 -0.00034 81 4XY -0.00031 -0.00110 -0.00034 0.00061 -0.00051 82 4XZ -0.00123 -0.00178 0.00016 -0.00069 -0.00099 83 4YZ 0.00162 0.00254 -0.00012 0.00054 0.00079 84 10 H 1S -0.00710 -0.01833 -0.00055 0.00024 0.00167 85 2S -0.01348 -0.02634 -0.00112 0.00004 -0.00328 86 11 H 1S -0.00553 -0.01301 -0.00129 0.00194 0.00058 87 2S -0.01238 -0.01781 -0.00201 0.00358 -0.00549 88 12 C 1S 0.01192 0.01495 -0.00306 0.00583 0.01006 89 2S -0.02350 -0.02651 0.00645 -0.01548 -0.02653 90 2PX 0.02255 0.04427 -0.01299 0.03365 0.03950 91 2PY -0.02591 -0.05280 0.00664 -0.01796 -0.04034 92 2PZ 0.03151 0.05872 -0.00144 0.00334 0.00504 93 3S -0.07034 -0.07134 0.00807 -0.01543 -0.03254 94 3PX 0.01991 0.02752 -0.00772 0.01717 0.02931 95 3PY -0.02243 -0.03188 0.00507 -0.01254 -0.03982 96 3PZ 0.00897 0.01736 -0.00350 0.00783 0.01673 97 4XX -0.00226 -0.00258 -0.00193 0.00383 0.00456 98 4YY -0.00107 -0.00228 0.00040 -0.00111 0.00240 99 4ZZ 0.00654 0.00714 0.00066 -0.00161 -0.00373 100 4XY 0.00070 0.00284 0.00028 -0.00057 -0.00335 101 4XZ 0.00328 0.00149 0.00043 -0.00131 -0.00275 102 4YZ -0.00353 -0.00143 -0.00036 0.00095 0.00273 103 13 H 1S -0.01313 -0.00817 -0.00765 0.01861 0.01740 104 2S -0.01111 -0.00323 -0.01117 0.02682 0.02835 105 14 H 1S -0.00866 -0.00363 0.00146 -0.00211 0.01315 106 2S -0.00561 -0.00187 0.00149 -0.00233 0.01424 107 15 C 1S 0.00010 0.00086 -0.00021 0.00037 0.00130 108 2S -0.00067 -0.00313 0.00045 -0.00093 -0.00345 109 2PX -0.00106 -0.00331 -0.00044 -0.00038 -0.00103 110 2PY -0.00114 0.00343 -0.00019 -0.00090 -0.00043 111 2PZ -0.00164 0.00631 -0.00002 -0.00104 -0.00513 112 3S -0.00023 -0.00303 0.00163 -0.00175 -0.00527 113 3PX 0.00048 -0.00068 -0.00020 0.00051 -0.00296 114 3PY -0.00044 0.00209 -0.00074 0.00010 -0.00664 115 3PZ 0.00108 0.00436 0.00013 -0.00005 -0.00358 116 4XX 0.00010 0.00030 -0.00004 0.00045 0.00036 117 4YY -0.00008 -0.00033 -0.00009 -0.00044 0.00041 118 4ZZ 0.00007 0.00029 0.00010 0.00015 0.00017 119 4XY -0.00028 -0.00021 -0.00017 -0.00039 0.00030 120 4XZ -0.00034 0.00030 -0.00001 -0.00058 -0.00072 121 4YZ 0.00008 -0.00018 -0.00002 -0.00011 -0.00047 122 16 C 1S -0.00158 -0.00290 -0.00081 0.00203 0.00592 123 2S 0.00237 0.00462 0.00108 -0.00181 -0.01178 124 2PX 0.00434 -0.00488 -0.00256 0.00486 0.03684 125 2PY 0.00430 -0.00196 -0.00283 0.00628 0.04182 126 2PZ -0.00874 -0.01591 -0.00030 0.00018 -0.00047 127 3S 0.01882 0.02529 0.00323 -0.01718 -0.04043 128 3PX 0.00334 -0.00171 -0.00133 0.00757 0.03447 129 3PY 0.00227 -0.00329 -0.00175 0.00019 0.03054 130 3PZ -0.00882 -0.00984 -0.00071 0.00701 -0.00101 131 4XX -0.00015 -0.00073 -0.00033 0.00043 0.00212 132 4YY -0.00027 0.00021 -0.00011 0.00030 -0.00034 133 4ZZ 0.00011 0.00003 -0.00013 0.00012 -0.00067 134 4XY 0.00042 0.00109 -0.00001 0.00032 0.00078 135 4XZ -0.00054 -0.00106 0.00005 -0.00062 -0.00077 136 4YZ -0.00109 -0.00139 0.00019 -0.00064 -0.00096 137 17 C 1S 0.00351 0.00300 -0.00147 0.00122 0.00342 138 2S -0.00613 -0.00426 0.00106 -0.00455 -0.01439 139 2PX 0.00548 0.01240 -0.00469 0.01528 0.01565 140 2PY 0.01582 0.02177 -0.00434 0.01455 0.02131 141 2PZ 0.01298 0.01747 -0.00049 0.00143 0.00218 142 3S -0.02333 -0.02506 0.00628 0.00377 0.00712 143 3PX 0.00445 0.00895 -0.00700 0.00537 -0.00169 144 3PY 0.01586 0.01980 -0.00386 0.01647 0.03439 145 3PZ -0.00394 -0.00221 -0.00121 0.01053 0.01736 146 4XX -0.00051 -0.00047 -0.00095 0.00042 0.00156 147 4YY 0.00013 -0.00085 -0.00017 0.00025 0.00053 148 4ZZ 0.00115 0.00170 -0.00029 -0.00008 -0.00138 149 4XY 0.00029 -0.00036 -0.00034 0.00041 0.00303 150 4XZ 0.00132 0.00092 0.00007 -0.00025 0.00227 151 4YZ 0.00130 0.00010 -0.00007 -0.00026 0.00182 152 18 H 1S -0.00109 -0.00100 -0.00043 -0.00224 0.00121 153 2S -0.00069 -0.00061 -0.00064 -0.00291 0.01122 154 19 H 1S -0.00200 -0.00900 -0.00026 -0.00090 0.00642 155 2S -0.00474 -0.01453 -0.00046 -0.00318 0.01043 156 20 H 1S -0.00755 -0.00513 -0.00109 0.00302 -0.00499 157 2S -0.00284 0.00157 -0.00149 0.00769 0.00292 158 21 H 1S 0.00047 0.00154 0.00050 0.00107 -0.00111 159 2S 0.00052 0.00166 0.00031 0.00288 0.00046 160 22 O 1S 0.00125 -0.00309 -0.00016 0.00196 0.00258 161 2S -0.00261 0.00678 0.00099 -0.00335 -0.00319 162 2PX 0.00185 -0.00161 0.00063 0.01549 -0.00171 163 2PY 0.00526 0.00002 -0.00076 0.01201 0.00916 164 2PZ 0.00239 -0.01304 0.00049 -0.00001 -0.00456 165 3S -0.00517 0.01142 -0.00251 -0.00868 -0.02601 166 3PX -0.00062 -0.00427 0.00023 0.00919 -0.00549 167 3PY 0.00311 -0.00016 0.00043 0.00850 0.00782 168 3PZ 0.00103 -0.00824 -0.00028 -0.00156 -0.01028 169 4XX 0.00014 0.00015 -0.00011 0.00126 0.00168 170 4YY -0.00048 -0.00078 0.00010 -0.00042 0.00040 171 4ZZ 0.00063 -0.00041 -0.00004 0.00018 0.00016 172 4XY 0.00032 -0.00008 -0.00013 0.00040 0.00094 173 4XZ 0.00055 0.00024 -0.00002 0.00061 0.00007 174 4YZ 0.00034 0.00006 0.00000 0.00055 0.00059 175 23 O 1S 0.00034 0.00124 0.00017 -0.00032 -0.00055 176 2S -0.00088 -0.00302 0.00030 -0.00040 0.00034 177 2PX -0.00569 0.00002 0.00117 -0.00069 -0.01573 178 2PY 0.00065 0.00815 0.00062 0.00051 -0.01189 179 2PZ 0.00349 0.00103 -0.00034 0.00148 -0.00109 180 3S -0.00296 -0.00582 -0.00277 0.00563 0.00662 181 3PX -0.00487 0.00050 0.00122 -0.00050 -0.01600 182 3PY 0.00011 0.00565 0.00096 -0.00146 -0.01388 183 3PZ 0.00390 0.00233 0.00088 -0.00020 0.00115 184 4XX 0.00005 -0.00007 0.00034 -0.00016 0.00098 185 4YY -0.00010 0.00025 0.00038 -0.00036 -0.00143 186 4ZZ 0.00003 -0.00002 0.00014 -0.00032 -0.00065 187 4XY -0.00001 0.00015 0.00003 -0.00005 0.00021 188 4XZ -0.00004 -0.00035 -0.00007 -0.00007 0.00010 189 4YZ 0.00015 0.00003 -0.00004 0.00003 0.00058 21 22 23 24 25 21 2PY 0.35515 22 2PZ 0.00138 0.41443 23 3S -0.00292 0.01317 0.23665 24 3PX 0.04208 0.01216 -0.02201 0.05819 25 3PY 0.21932 0.01073 -0.00653 0.04331 0.14681 26 3PZ 0.02696 0.13648 0.00804 0.01311 0.02135 27 4XX 0.00664 -0.01342 0.00017 0.00117 0.00369 28 4YY -0.00071 -0.00285 -0.00857 -0.00024 -0.00095 29 4ZZ -0.00128 0.01322 -0.00280 -0.00086 -0.00122 30 4XY 0.00287 0.00739 -0.00603 0.00329 0.00244 31 4XZ 0.00873 -0.00073 0.00534 -0.00261 0.00323 32 4YZ -0.00125 0.00159 -0.00508 0.00152 0.00039 33 4 H 1S 0.10770 -0.13133 0.11162 -0.06087 0.03752 34 2S 0.10364 -0.11575 0.05136 -0.04161 0.03642 35 5 C 1S 0.00531 -0.07761 -0.00528 -0.00238 0.00336 36 2S -0.00508 0.16009 0.03319 0.01064 -0.00532 37 2PX 0.06116 -0.00716 0.01566 0.04579 0.03494 38 2PY 0.15913 -0.00477 -0.06256 0.02032 0.10963 39 2PZ 0.00477 -0.31360 -0.12723 0.02058 -0.00899 40 3S -0.06256 0.12723 -0.00850 -0.00084 -0.03448 41 3PX 0.02032 -0.02058 -0.00084 0.01830 0.01982 42 3PY 0.10963 0.00899 -0.03448 0.01982 0.07523 43 3PZ 0.01073 -0.09233 -0.01715 0.01293 0.00229 44 4XX 0.00035 -0.01109 -0.00851 -0.00041 -0.00037 45 4YY 0.00125 -0.00696 -0.00356 -0.00020 0.00082 46 4ZZ 0.00003 0.00598 0.01149 -0.00085 0.00057 47 4XY -0.00055 0.00204 0.00212 -0.00078 -0.00081 48 4XZ 0.00001 -0.00122 0.00433 -0.00298 -0.00212 49 4YZ -0.01330 -0.00062 -0.00173 -0.00254 -0.00840 50 6 H 1S -0.00302 -0.04307 -0.06018 -0.00236 0.00165 51 2S -0.01688 -0.08410 -0.06560 -0.00209 -0.00207 52 7 C 1S -0.00518 0.01241 -0.00219 -0.00764 0.00079 53 2S 0.01249 -0.03302 -0.01801 0.00396 0.00485 54 2PX -0.01521 0.03576 -0.04252 -0.04323 0.00316 55 2PY -0.02108 0.00143 -0.00516 -0.01655 -0.02906 56 2PZ -0.00684 0.03368 0.08499 -0.00308 0.00005 57 3S 0.03007 -0.02491 -0.00699 -0.00647 0.00547 58 3PX -0.02828 0.02794 -0.02045 -0.02030 -0.01332 59 3PY -0.03301 -0.01268 -0.02003 -0.02113 -0.02960 60 3PZ -0.01632 -0.00508 0.02323 -0.00345 -0.00540 61 4XX -0.00229 -0.00349 -0.00234 0.00003 -0.00170 62 4YY -0.00004 -0.00146 -0.00182 -0.00101 -0.00031 63 4ZZ 0.00018 0.00989 0.00641 0.00003 0.00066 64 4XY -0.00707 0.00076 0.00340 -0.00191 -0.00530 65 4XZ -0.00037 0.00717 0.00410 0.00173 -0.00031 66 4YZ -0.00264 -0.00132 -0.00039 -0.00093 -0.00147 67 8 H 1S -0.00155 0.03521 0.05321 -0.00182 0.00062 68 2S 0.00347 0.06911 0.05940 0.00343 0.00550 69 9 C 1S -0.00449 0.00369 0.01311 0.00236 -0.00380 70 2S 0.01318 -0.00692 -0.02268 -0.00299 0.00986 71 2PX -0.01766 0.01848 0.04682 0.00413 -0.01384 72 2PY 0.01475 -0.01711 -0.06530 -0.01822 0.02459 73 2PZ 0.01091 -0.01170 0.01718 0.01600 0.01252 74 3S 0.01193 -0.02743 -0.06191 -0.01168 0.01100 75 3PX 0.00005 0.01411 0.02411 0.00320 -0.00260 76 3PY 0.00232 -0.02113 -0.03593 -0.01062 0.00871 77 3PZ 0.02236 -0.00754 0.01389 0.01567 0.01969 78 4XX -0.00005 -0.00125 0.00166 0.00151 0.00045 79 4YY -0.00104 -0.00096 -0.00046 -0.00065 -0.00163 80 4ZZ 0.00171 0.00189 0.00085 -0.00018 0.00143 81 4XY -0.00073 0.00126 0.00292 0.00014 -0.00088 82 4XZ 0.00022 0.00093 -0.00025 -0.00026 0.00013 83 4YZ 0.00063 0.00033 -0.00174 -0.00093 0.00133 84 10 H 1S 0.00220 0.00239 0.01612 0.00567 0.00419 85 2S -0.00425 0.00404 0.02477 0.00732 -0.00014 86 11 H 1S -0.00672 -0.00025 0.02356 0.00836 -0.01370 87 2S -0.02593 -0.00482 0.02297 -0.00074 -0.02956 88 12 C 1S -0.00800 -0.00176 0.00444 0.00358 -0.00641 89 2S 0.01868 0.00611 -0.01031 -0.00673 0.01376 90 2PX -0.02311 -0.01220 0.02963 0.01133 -0.01983 91 2PY -0.01459 0.00155 0.01306 0.00045 -0.02221 92 2PZ -0.00706 0.00385 -0.01033 -0.00697 -0.00644 93 3S 0.07165 -0.00865 0.01325 0.00728 0.04951 94 3PX -0.00500 -0.00144 0.00547 0.00544 -0.00461 95 3PY -0.00725 -0.01112 0.00855 -0.00516 -0.01467 96 3PZ -0.01742 0.00438 0.00847 -0.00016 -0.01148 97 4XX -0.00968 -0.00408 0.00336 0.00042 -0.00567 98 4YY 0.00869 0.00081 -0.00076 0.00163 0.00586 99 4ZZ 0.00031 0.00172 -0.00258 -0.00133 -0.00026 100 4XY 0.00042 0.00099 -0.00060 -0.00128 -0.00016 101 4XZ -0.00132 0.00070 -0.00064 -0.00106 -0.00078 102 4YZ 0.00075 -0.00158 -0.00144 -0.00007 0.00151 103 13 H 1S -0.02816 -0.01506 0.02092 0.00544 -0.01982 104 2S -0.07206 -0.02254 0.02508 0.00233 -0.04660 105 14 H 1S 0.03905 0.00246 -0.01502 0.00079 0.03447 106 2S 0.03687 -0.00133 -0.01376 0.00004 0.02833 107 15 C 1S 0.00255 0.00074 0.00095 0.00183 0.00300 108 2S -0.01070 -0.00231 0.00127 -0.00465 -0.01040 109 2PX 0.00406 -0.00065 0.00741 0.00213 0.00285 110 2PY 0.00183 0.00183 -0.00187 0.00312 0.00523 111 2PZ -0.01263 -0.00063 -0.00091 -0.00256 -0.00693 112 3S -0.00663 -0.00143 0.00125 -0.00541 -0.00936 113 3PX 0.00432 -0.00234 -0.00190 -0.00404 -0.00054 114 3PY -0.02493 -0.00074 -0.00035 -0.00728 -0.01784 115 3PZ -0.01589 -0.00148 -0.00330 -0.00533 -0.00999 116 4XX 0.00040 0.00004 -0.00114 -0.00054 -0.00004 117 4YY 0.00043 0.00025 0.00161 0.00156 0.00123 118 4ZZ 0.00024 0.00000 -0.00058 -0.00036 -0.00008 119 4XY 0.00042 0.00028 0.00144 0.00147 0.00114 120 4XZ -0.00206 0.00005 0.00193 0.00071 -0.00131 121 4YZ -0.00119 -0.00009 0.00034 -0.00038 -0.00088 122 16 C 1S 0.00961 0.00215 0.00054 0.00510 0.00684 123 2S -0.02495 -0.00412 0.00015 -0.00932 -0.01759 124 2PX 0.07391 0.01329 0.01086 0.03744 0.06698 125 2PY 0.07963 0.01586 0.01600 0.04611 0.06941 126 2PZ -0.00869 -0.00475 0.01387 -0.00076 -0.01266 127 3S -0.02581 -0.00651 -0.01584 -0.02020 -0.02582 128 3PX 0.04356 0.00501 0.00497 0.02568 0.04224 129 3PY 0.07630 0.02020 0.01134 0.03712 0.06200 130 3PZ -0.03392 -0.00774 0.00543 -0.01206 -0.02752 131 4XX 0.00323 0.00056 0.00080 0.00198 0.00298 132 4YY -0.00113 -0.00025 -0.00046 -0.00092 -0.00154 133 4ZZ -0.00060 0.00051 0.00001 -0.00063 -0.00039 134 4XY 0.00079 -0.00004 -0.00195 -0.00062 0.00054 135 4XZ 0.00010 0.00000 0.00064 -0.00050 -0.00051 136 4YZ -0.00062 -0.00022 0.00111 -0.00013 -0.00146 137 17 C 1S 0.00411 0.00076 0.00181 0.00327 0.00602 138 2S -0.01445 -0.00061 -0.00137 -0.01038 -0.01485 139 2PX 0.00156 0.00046 -0.00469 0.01235 0.01379 140 2PY 0.01846 0.00451 -0.02215 0.00666 0.02983 141 2PZ 0.00663 0.00325 -0.01124 0.00130 0.01357 142 3S -0.02070 -0.00930 0.00523 -0.01026 -0.02070 143 3PX 0.00982 0.00210 -0.00405 0.00582 0.01373 144 3PY 0.02051 0.00477 -0.01597 0.01177 0.02878 145 3PZ -0.00788 -0.00273 0.00057 0.00331 0.00180 146 4XX 0.00117 0.00018 0.00264 0.00229 0.00164 147 4YY 0.00359 0.00040 -0.00201 -0.00088 0.00155 148 4ZZ -0.00185 0.00028 -0.00025 -0.00057 -0.00116 149 4XY 0.00639 0.00051 -0.00013 0.00204 0.00435 150 4XZ 0.00503 0.00085 -0.00005 0.00225 0.00456 151 4YZ 0.00515 0.00109 0.00148 0.00286 0.00406 152 18 H 1S 0.00287 0.00129 0.00699 0.00765 0.00700 153 2S 0.02266 0.00476 0.01047 0.02105 0.02740 154 19 H 1S 0.01476 0.00167 0.00977 0.00834 0.01278 155 2S 0.04093 0.01070 0.01500 0.01833 0.03174 156 20 H 1S -0.02316 -0.00384 0.00797 -0.00167 -0.01781 157 2S -0.03343 -0.00294 0.00757 -0.00012 -0.02038 158 21 H 1S -0.00435 -0.00073 -0.00791 -0.00598 -0.00600 159 2S 0.01399 -0.00266 -0.01359 -0.00646 0.00452 160 22 O 1S 0.00628 -0.00032 0.00144 0.00120 0.00170 161 2S -0.01491 0.00050 -0.00728 -0.00429 -0.00502 162 2PX 0.01404 -0.00533 -0.05106 -0.03940 -0.00745 163 2PY 0.02456 -0.00146 -0.02296 -0.01173 0.00607 164 2PZ -0.00757 -0.00366 0.00490 -0.00846 -0.01113 165 3S -0.03777 0.00003 -0.00296 -0.00850 -0.01933 166 3PX 0.00684 -0.00427 -0.03327 -0.02902 -0.00944 167 3PY 0.01225 -0.00192 -0.01867 -0.01153 -0.00007 168 3PZ -0.01627 -0.00301 0.00434 -0.00898 -0.01578 169 4XX 0.00155 -0.00018 -0.00145 -0.00020 0.00106 170 4YY 0.00076 0.00008 0.00091 0.00044 0.00020 171 4ZZ -0.00183 -0.00015 0.00034 -0.00067 -0.00150 172 4XY 0.00269 0.00003 0.00037 0.00077 0.00183 173 4XZ 0.00133 -0.00015 -0.00217 -0.00129 0.00051 174 4YZ 0.00050 -0.00025 -0.00080 -0.00044 -0.00012 175 23 O 1S -0.00064 0.00007 -0.00149 -0.00205 -0.00036 176 2S 0.00314 0.00067 0.00641 0.00568 0.00155 177 2PX -0.02970 -0.00331 0.01133 -0.01215 -0.03541 178 2PY -0.02005 -0.00057 -0.00854 -0.01803 -0.02169 179 2PZ 0.00166 0.00222 -0.00834 -0.00503 0.00125 180 3S -0.00737 -0.00387 0.00587 0.00464 -0.00152 181 3PX -0.03367 -0.00485 0.00619 -0.01449 -0.03489 182 3PY -0.01781 -0.00060 -0.00559 -0.01529 -0.02050 183 3PZ 0.00989 0.00307 -0.00722 -0.00111 0.00685 184 4XX 0.00314 0.00064 -0.00001 0.00107 0.00210 185 4YY -0.00242 -0.00028 -0.00044 -0.00124 -0.00213 186 4ZZ -0.00037 0.00024 0.00061 -0.00001 -0.00047 187 4XY 0.00067 0.00015 -0.00034 0.00001 0.00041 188 4XZ 0.00048 0.00010 -0.00041 -0.00003 0.00051 189 4YZ 0.00089 0.00007 0.00006 0.00071 0.00107 26 27 28 29 30 26 3PZ 0.05806 27 4XX -0.00273 0.00110 28 4YY -0.00047 0.00023 0.00073 29 4ZZ 0.00303 -0.00055 0.00012 0.00115 30 4XY 0.00263 -0.00017 0.00011 0.00029 0.00070 31 4XZ 0.00013 0.00015 0.00002 -0.00006 -0.00039 32 4YZ -0.00047 -0.00021 0.00013 0.00010 0.00002 33 4 H 1S -0.03855 0.00567 -0.00203 -0.00398 -0.00815 34 2S -0.02569 0.00600 0.00088 -0.00348 -0.00608 35 5 C 1S -0.01369 0.00297 0.00227 -0.00698 -0.00043 36 2S 0.04243 -0.00672 -0.00499 0.01226 0.00120 37 2PX -0.00475 0.00035 -0.00063 0.00110 -0.00042 38 2PY -0.01073 0.00035 0.00125 0.00003 -0.00055 39 2PZ -0.09233 0.01109 0.00696 -0.00598 -0.00204 40 3S 0.01715 -0.00851 -0.00356 0.01149 0.00212 41 3PX -0.01293 -0.00041 -0.00020 -0.00085 -0.00078 42 3PY -0.00229 -0.00037 0.00082 0.00057 -0.00081 43 3PZ -0.01732 0.00483 0.00164 -0.00273 -0.00050 44 4XX -0.00483 0.00033 0.00033 -0.00011 -0.00007 45 4YY -0.00164 0.00033 0.00030 -0.00045 0.00002 46 4ZZ 0.00273 -0.00011 -0.00045 -0.00015 -0.00013 47 4XY 0.00050 -0.00007 0.00002 -0.00013 0.00000 48 4XZ 0.00016 -0.00003 0.00010 0.00006 -0.00026 49 4YZ -0.00185 -0.00030 0.00007 0.00013 -0.00017 50 6 H 1S -0.01990 0.00087 0.00081 0.00187 0.00003 51 2S -0.03591 0.00200 0.00147 -0.00152 -0.00047 52 7 C 1S 0.00504 -0.00001 -0.00014 -0.00100 0.00027 53 2S -0.01555 -0.00008 0.00036 0.00208 -0.00062 54 2PX -0.01168 -0.00258 0.00088 -0.00262 0.00005 55 2PY -0.01319 -0.00204 0.00090 0.00238 -0.00203 56 2PZ 0.04883 0.00059 -0.00028 -0.00429 0.00086 57 3S -0.01195 0.00061 0.00071 0.00177 -0.00094 58 3PX -0.00760 -0.00243 0.00014 0.00025 0.00025 59 3PY -0.02142 -0.00192 0.00118 0.00133 -0.00233 60 3PZ 0.00733 -0.00061 0.00002 -0.00120 0.00008 61 4XX -0.00134 0.00009 0.00002 0.00017 0.00001 62 4YY -0.00178 0.00001 0.00010 -0.00014 -0.00002 63 4ZZ 0.00506 -0.00025 -0.00018 -0.00003 0.00012 64 4XY 0.00078 0.00001 -0.00005 -0.00008 0.00007 65 4XZ 0.00249 -0.00028 -0.00020 0.00038 0.00005 66 4YZ -0.00021 -0.00001 0.00005 -0.00007 -0.00005 67 8 H 1S 0.03275 -0.00063 -0.00046 -0.00128 0.00045 68 2S 0.04660 -0.00081 -0.00112 -0.00111 0.00118 69 9 C 1S 0.00348 0.00006 -0.00035 -0.00016 0.00011 70 2S -0.00517 -0.00012 0.00054 0.00029 -0.00015 71 2PX 0.02513 -0.00025 -0.00076 0.00088 0.00048 72 2PY -0.01161 0.00036 0.00036 -0.00029 0.00019 73 2PZ -0.00780 0.00130 0.00008 -0.00184 -0.00036 74 3S -0.02380 -0.00190 0.00171 0.00200 -0.00127 75 3PX 0.01506 0.00022 -0.00046 0.00037 0.00036 76 3PY -0.01073 0.00053 0.00035 -0.00052 0.00016 77 3PZ 0.00107 0.00173 -0.00007 -0.00223 -0.00043 78 4XX 0.00059 0.00008 -0.00007 0.00003 0.00004 79 4YY -0.00205 -0.00005 0.00006 0.00001 -0.00007 80 4ZZ 0.00180 0.00003 0.00000 -0.00009 0.00001 81 4XY 0.00124 0.00002 -0.00001 -0.00004 0.00002 82 4XZ 0.00139 0.00011 0.00005 -0.00002 -0.00013 83 4YZ -0.00012 -0.00016 -0.00001 0.00007 0.00014 84 10 H 1S 0.01296 0.00061 -0.00017 0.00009 0.00007 85 2S 0.01710 0.00099 -0.00038 -0.00011 0.00015 86 11 H 1S -0.00497 0.00005 0.00027 -0.00023 -0.00071 87 2S -0.00938 0.00039 0.00023 -0.00044 -0.00074 88 12 C 1S -0.00522 -0.00123 -0.00080 0.00084 0.00097 89 2S 0.00969 0.00202 0.00130 -0.00166 -0.00212 90 2PX -0.03845 -0.00489 -0.00258 0.00318 0.00494 91 2PY 0.01513 0.00498 0.00055 -0.00297 -0.00441 92 2PZ 0.00586 -0.00142 -0.00089 0.00122 0.00173 93 3S 0.02283 0.00425 0.00150 -0.00463 -0.00276 94 3PX -0.01771 -0.00200 -0.00143 0.00177 0.00265 95 3PY 0.00355 0.00267 0.00067 -0.00173 -0.00257 96 3PZ 0.00722 -0.00012 -0.00085 -0.00016 0.00113 97 4XX -0.00314 -0.00016 -0.00011 -0.00012 -0.00023 98 4YY 0.00178 0.00034 -0.00001 -0.00013 0.00028 99 4ZZ 0.00013 -0.00027 0.00005 0.00035 0.00006 100 4XY -0.00100 -0.00033 0.00005 0.00025 0.00020 101 4XZ 0.00167 0.00005 0.00009 0.00006 -0.00018 102 4YZ -0.00105 -0.00007 -0.00001 -0.00008 0.00010 103 13 H 1S -0.02578 -0.00164 -0.00086 0.00025 0.00061 104 2S -0.03337 -0.00286 -0.00103 0.00042 0.00015 105 14 H 1S 0.00227 -0.00025 0.00050 0.00001 0.00152 106 2S 0.00082 0.00050 0.00001 0.00008 0.00261 107 15 C 1S 0.00022 -0.00012 -0.00009 0.00002 -0.00017 108 2S -0.00173 0.00036 0.00005 -0.00008 0.00037 109 2PX -0.00161 0.00003 -0.00037 -0.00024 0.00002 110 2PY 0.00230 -0.00074 -0.00001 -0.00020 -0.00031 111 2PZ -0.00236 -0.00073 0.00017 -0.00003 -0.00048 112 3S -0.00196 0.00060 0.00004 -0.00007 0.00059 113 3PX -0.00216 0.00071 -0.00023 0.00008 0.00021 114 3PY -0.00139 -0.00013 -0.00007 0.00005 0.00012 115 3PZ -0.00366 -0.00077 0.00030 0.00019 -0.00051 116 4XX -0.00003 0.00007 0.00000 0.00006 0.00000 117 4YY 0.00034 -0.00019 0.00007 -0.00006 -0.00005 118 4ZZ -0.00009 0.00006 -0.00007 0.00001 0.00003 119 4XY 0.00035 -0.00016 0.00000 -0.00009 -0.00003 120 4XZ 0.00034 -0.00013 0.00005 -0.00002 -0.00003 121 4YZ 0.00002 -0.00007 0.00005 0.00001 -0.00002 122 16 C 1S 0.00000 0.00004 -0.00013 -0.00010 -0.00007 123 2S -0.00211 -0.00016 0.00020 0.00011 0.00010 124 2PX 0.02405 -0.00058 -0.00057 0.00016 -0.00087 125 2PY 0.02337 -0.00074 -0.00029 0.00035 -0.00113 126 2PZ -0.00347 0.00118 -0.00023 -0.00051 0.00026 127 3S -0.00756 -0.00033 0.00058 0.00130 0.00070 128 3PX 0.01208 -0.00040 -0.00055 -0.00012 -0.00058 129 3PY 0.02274 -0.00036 -0.00019 0.00030 -0.00039 130 3PZ -0.00859 0.00039 0.00002 -0.00056 -0.00028 131 4XX 0.00042 -0.00006 -0.00004 -0.00003 -0.00005 132 4YY -0.00065 0.00008 0.00000 0.00004 -0.00003 133 4ZZ 0.00041 0.00000 0.00001 0.00000 0.00003 134 4XY -0.00065 -0.00007 0.00002 0.00006 -0.00005 135 4XZ 0.00063 0.00020 -0.00004 -0.00008 0.00021 136 4YZ 0.00024 0.00023 -0.00005 -0.00008 0.00019 137 17 C 1S 0.00355 -0.00079 -0.00073 -0.00019 -0.00042 138 2S -0.00374 0.00054 0.00068 -0.00014 0.00088 139 2PX -0.00870 -0.00331 0.00027 0.00171 -0.00410 140 2PY -0.00268 -0.00379 0.00075 0.00203 -0.00371 141 2PZ 0.00680 -0.00138 -0.00005 0.00055 -0.00057 142 3S -0.00412 0.00223 0.00014 -0.00167 0.00138 143 3PX -0.00167 -0.00202 0.00049 0.00116 -0.00261 144 3PY -0.00352 -0.00275 -0.00002 0.00135 -0.00247 145 3PZ -0.00221 -0.00112 -0.00001 -0.00028 -0.00125 146 4XX 0.00033 -0.00020 0.00003 -0.00005 -0.00007 147 4YY 0.00031 0.00034 -0.00008 0.00002 0.00009 148 4ZZ -0.00011 -0.00010 0.00000 0.00008 -0.00003 149 4XY 0.00108 0.00024 -0.00014 -0.00004 0.00012 150 4XZ 0.00177 -0.00005 -0.00004 -0.00001 0.00003 151 4YZ 0.00142 -0.00001 -0.00001 0.00003 0.00001 152 18 H 1S 0.00194 -0.00097 0.00009 -0.00041 -0.00031 153 2S 0.00600 -0.00197 0.00027 -0.00060 -0.00088 154 19 H 1S 0.00786 0.00053 -0.00030 -0.00033 0.00031 155 2S 0.01640 0.00087 -0.00041 -0.00052 0.00077 156 20 H 1S -0.01074 -0.00076 0.00048 0.00024 -0.00097 157 2S -0.01380 -0.00211 0.00043 0.00047 -0.00166 158 21 H 1S -0.00032 0.00050 0.00017 0.00029 0.00018 159 2S -0.00104 0.00117 0.00001 0.00042 0.00014 160 22 O 1S -0.00117 0.00067 0.00003 0.00028 0.00018 161 2S 0.00105 -0.00127 0.00029 -0.00039 -0.00032 162 2PX -0.01535 0.00451 -0.00110 0.00148 0.00090 163 2PY -0.00431 0.00346 -0.00189 0.00082 0.00084 164 2PZ -0.00433 0.00045 0.00082 0.00040 0.00034 165 3S 0.00177 -0.00241 0.00056 -0.00028 -0.00121 166 3PX -0.01008 0.00364 -0.00086 0.00085 0.00098 167 3PY -0.00418 0.00271 -0.00131 0.00044 0.00093 168 3PZ -0.00375 0.00014 0.00067 0.00032 0.00014 169 4XX -0.00060 0.00005 -0.00004 0.00006 -0.00009 170 4YY 0.00041 0.00012 -0.00003 -0.00010 0.00017 171 4ZZ -0.00035 0.00001 0.00004 0.00003 0.00002 172 4XY 0.00029 0.00007 -0.00007 -0.00002 0.00004 173 4XZ -0.00048 0.00013 -0.00002 0.00009 -0.00001 174 4YZ -0.00034 0.00014 -0.00009 0.00003 0.00003 175 23 O 1S 0.00011 -0.00009 0.00009 0.00005 0.00001 176 2S 0.00105 0.00025 -0.00030 -0.00012 0.00006 177 2PX 0.00042 0.00152 0.00015 0.00070 0.00058 178 2PY -0.00218 0.00045 -0.00010 0.00069 0.00034 179 2PZ 0.00103 -0.00042 0.00007 0.00036 -0.00013 180 3S -0.00014 0.00027 -0.00071 -0.00058 0.00001 181 3PX -0.00287 0.00104 0.00016 0.00043 0.00047 182 3PY -0.00226 0.00055 0.00000 0.00055 0.00044 183 3PZ 0.00142 -0.00036 0.00011 0.00039 -0.00009 184 4XX 0.00084 0.00005 -0.00001 0.00005 0.00001 185 4YY -0.00082 -0.00003 0.00003 0.00000 0.00001 186 4ZZ 0.00010 0.00003 0.00001 0.00000 0.00003 187 4XY -0.00016 -0.00003 0.00000 0.00001 0.00000 188 4XZ -0.00018 -0.00001 -0.00001 -0.00004 0.00002 189 4YZ 0.00008 -0.00004 0.00001 -0.00002 -0.00001 31 32 33 34 35 31 4XZ 0.00134 32 4YZ -0.00032 0.00077 33 4 H 1S 0.01198 -0.00596 0.21724 34 2S 0.01152 -0.00552 0.17508 0.16428 35 5 C 1S 0.00025 -0.00005 0.01228 0.01413 2.05282 36 2S 0.00026 0.00010 -0.02561 -0.02480 -0.06255 37 2PX 0.01310 -0.00048 0.02280 0.04848 0.00131 38 2PY -0.00001 0.01330 -0.00302 -0.01688 0.00140 39 2PZ -0.00122 -0.00062 0.04307 0.08410 -0.00096 40 3S -0.00433 0.00173 -0.06018 -0.06560 -0.15830 41 3PX 0.00298 0.00254 -0.00236 -0.00209 0.00982 42 3PY 0.00212 0.00840 0.00165 -0.00207 -0.00113 43 3PZ 0.00016 -0.00185 0.01990 0.03591 -0.00251 44 4XX 0.00003 0.00030 0.00087 0.00200 -0.01781 45 4YY -0.00010 -0.00007 0.00081 0.00147 -0.01240 46 4ZZ -0.00006 -0.00013 0.00187 -0.00152 -0.01693 47 4XY 0.00026 0.00017 0.00003 -0.00047 0.00350 48 4XZ 0.00091 -0.00044 0.00776 0.00806 0.00175 49 4YZ -0.00044 0.00034 -0.00413 -0.00450 -0.00134 50 6 H 1S -0.00776 0.00413 -0.02200 -0.02493 -0.06047 51 2S -0.00806 0.00450 -0.02493 -0.03127 -0.01307 52 7 C 1S -0.00211 0.00018 -0.00745 -0.01207 0.01820 53 2S 0.00444 -0.00030 0.01733 0.02472 -0.03387 54 2PX -0.00605 0.00719 -0.03355 -0.06995 0.06920 55 2PY 0.00466 0.00905 -0.00072 -0.00396 -0.01248 56 2PZ -0.00633 -0.00091 -0.01537 -0.03065 0.03914 57 3S 0.00699 -0.00034 0.03976 0.04600 -0.01204 58 3PX -0.00245 0.00475 -0.02891 -0.04555 0.01450 59 3PY 0.00236 0.00702 -0.00069 -0.00681 0.00123 60 3PZ -0.00322 -0.00063 -0.00619 -0.01435 0.01123 61 4XX -0.00012 -0.00023 0.00052 0.00154 -0.00434 62 4YY -0.00016 0.00025 -0.00008 -0.00094 0.00275 63 4ZZ -0.00015 0.00002 -0.00253 -0.00366 0.00162 64 4XY -0.00009 -0.00047 0.00007 0.00002 0.00133 65 4XZ 0.00029 -0.00009 -0.00104 -0.00036 -0.00435 66 4YZ -0.00015 -0.00017 0.00010 0.00001 0.00115 67 8 H 1S -0.00187 -0.00001 -0.00954 -0.01804 0.01202 68 2S -0.00241 -0.00060 -0.02017 -0.02680 0.01331 69 9 C 1S 0.00014 -0.00019 -0.00076 -0.00031 -0.00306 70 2S -0.00067 0.00042 0.00121 0.00002 0.00645 71 2PX 0.00095 -0.00074 -0.00145 0.00429 -0.01299 72 2PY -0.00117 -0.00099 0.00236 -0.00181 0.00664 73 2PZ -0.00007 0.00100 -0.00106 -0.00123 0.00144 74 3S -0.00103 0.00316 0.00394 0.00086 0.00807 75 3PX 0.00098 -0.00025 0.00072 0.00433 -0.00772 76 3PY -0.00135 -0.00054 0.00101 -0.00221 0.00507 77 3PZ -0.00022 0.00070 -0.00013 0.00083 0.00350 78 4XX 0.00011 -0.00040 0.00081 0.00187 -0.00193 79 4YY 0.00011 0.00043 -0.00012 -0.00076 0.00040 80 4ZZ -0.00010 -0.00006 -0.00007 -0.00031 0.00066 81 4XY -0.00009 0.00000 -0.00019 -0.00024 0.00028 82 4XZ 0.00019 0.00006 0.00072 0.00174 -0.00043 83 4YZ -0.00020 -0.00004 -0.00086 -0.00188 0.00036 84 10 H 1S 0.00062 -0.00118 0.00337 0.00973 -0.00765 85 2S 0.00105 -0.00307 0.00687 0.01666 -0.01117 86 11 H 1S 0.00073 0.00205 -0.00040 0.00019 0.00146 87 2S 0.00096 0.00214 0.00029 -0.00060 0.00149 88 12 C 1S -0.00088 -0.00009 -0.00724 -0.00969 -0.00268 89 2S 0.00188 0.00010 0.01592 0.02215 0.00477 90 2PX -0.00269 -0.00066 -0.02600 -0.05317 -0.00545 91 2PY 0.00293 0.00083 0.02366 0.04596 0.00575 92 2PZ -0.00217 -0.00141 -0.01142 -0.01668 0.00391 93 3S 0.00347 -0.00151 0.04112 0.05161 0.01276 94 3PX -0.00177 0.00006 -0.01728 -0.03123 -0.00300 95 3PY 0.00249 -0.00010 0.02444 0.03546 0.00401 96 3PZ -0.00223 -0.00119 -0.01411 -0.01672 0.00322 97 4XX -0.00020 0.00026 -0.00217 -0.00316 -0.00007 98 4YY 0.00002 -0.00024 0.00073 0.00122 -0.00003 99 4ZZ -0.00004 0.00006 0.00006 -0.00009 -0.00013 100 4XY 0.00006 -0.00008 0.00043 -0.00063 -0.00034 101 4XZ 0.00002 0.00005 0.00069 0.00166 -0.00016 102 4YZ -0.00004 -0.00006 -0.00056 -0.00134 0.00012 103 13 H 1S -0.00052 0.00075 -0.00920 -0.02129 -0.00055 104 2S -0.00176 0.00152 -0.02202 -0.03594 -0.00112 105 14 H 1S -0.00018 -0.00095 0.00019 -0.00468 -0.00129 106 2S -0.00057 -0.00209 0.00013 -0.00455 -0.00201 107 15 C 1S 0.00003 0.00007 -0.00011 0.00008 -0.00021 108 2S -0.00012 -0.00038 -0.00046 -0.00106 0.00045 109 2PX 0.00005 0.00004 0.00164 -0.00139 -0.00044 110 2PY -0.00002 0.00013 -0.00046 0.00132 -0.00019 111 2PZ 0.00029 0.00085 -0.00125 -0.00019 0.00002 112 3S -0.00008 -0.00040 0.00060 -0.00064 0.00163 113 3PX 0.00012 -0.00007 0.00340 0.00047 -0.00020 114 3PY -0.00037 -0.00075 -0.00267 -0.00264 -0.00074 115 3PZ 0.00010 0.00114 -0.00270 -0.00379 -0.00013 116 4XX 0.00002 0.00001 0.00009 -0.00007 -0.00004 117 4YY -0.00002 0.00006 -0.00036 -0.00001 -0.00009 118 4ZZ 0.00001 -0.00001 0.00005 -0.00008 0.00010 119 4XY -0.00001 0.00003 -0.00029 0.00016 -0.00017 120 4XZ 0.00003 0.00014 -0.00048 0.00036 0.00001 121 4YZ 0.00002 0.00009 -0.00016 -0.00016 0.00002 122 16 C 1S -0.00005 0.00000 0.00002 -0.00006 -0.00147 123 2S -0.00032 -0.00028 -0.00081 -0.00124 0.00106 124 2PX -0.00003 -0.00046 0.00024 0.00694 -0.00469 125 2PY -0.00001 0.00042 -0.00140 0.00782 -0.00434 126 2PZ -0.00007 -0.00071 0.00105 0.00046 0.00049 127 3S 0.00103 -0.00078 0.00819 0.01022 0.00628 128 3PX -0.00087 0.00021 -0.00481 -0.00221 -0.00700 129 3PY 0.00091 0.00031 0.00087 0.00998 -0.00386 130 3PZ -0.00071 0.00069 -0.00425 -0.00992 0.00121 131 4XX 0.00001 0.00002 -0.00010 0.00003 -0.00095 132 4YY 0.00005 0.00016 0.00001 -0.00018 -0.00017 133 4ZZ -0.00004 -0.00008 0.00001 -0.00014 -0.00029 134 4XY 0.00011 0.00031 -0.00019 -0.00060 -0.00034 135 4XZ -0.00004 -0.00030 0.00037 0.00057 -0.00007 136 4YZ -0.00002 -0.00031 0.00040 0.00092 0.00007 137 17 C 1S 0.00008 0.00064 -0.00021 -0.00032 -0.00081 138 2S -0.00014 -0.00110 0.00179 0.00115 0.00108 139 2PX 0.00075 0.00453 -0.00415 -0.00745 -0.00256 140 2PY 0.00084 0.00483 -0.00449 -0.01194 -0.00283 141 2PZ 0.00005 0.00092 -0.00132 -0.00115 0.00030 142 3S -0.00157 -0.00139 -0.00487 -0.00909 0.00323 143 3PX 0.00142 0.00254 0.00468 0.00449 -0.00133 144 3PY -0.00006 0.00429 -0.01026 -0.01681 -0.00175 145 3PZ -0.00037 0.00220 -0.00725 -0.01081 0.00071 146 4XX 0.00003 0.00016 -0.00042 0.00006 -0.00033 147 4YY 0.00004 -0.00016 0.00094 0.00039 -0.00011 148 4ZZ -0.00002 0.00001 -0.00008 -0.00004 -0.00013 149 4XY 0.00001 -0.00009 0.00034 0.00061 -0.00001 150 4XZ -0.00003 -0.00005 -0.00014 0.00044 -0.00005 151 4YZ -0.00002 -0.00002 0.00001 0.00063 -0.00019 152 18 H 1S -0.00007 0.00025 -0.00125 0.00030 -0.00043 153 2S 0.00011 0.00113 -0.00258 0.00182 -0.00064 154 19 H 1S -0.00024 -0.00141 0.00125 0.00342 -0.00109 155 2S 0.00015 -0.00233 0.00406 0.00957 -0.00149 156 20 H 1S 0.00011 0.00114 -0.00203 -0.00328 -0.00026 157 2S -0.00013 0.00285 -0.00887 -0.01223 -0.00046 158 21 H 1S 0.00001 -0.00017 0.00014 0.00040 0.00050 159 2S 0.00039 0.00023 0.00522 0.00336 0.00031 160 22 O 1S -0.00005 -0.00020 0.00130 -0.00057 0.00017 161 2S -0.00006 0.00052 -0.00406 -0.00093 0.00030 162 2PX 0.00001 -0.00238 0.01335 -0.00827 0.00117 163 2PY -0.00022 -0.00192 0.00787 -0.00138 0.00062 164 2PZ 0.00009 0.00018 0.00129 -0.00569 0.00034 165 3S 0.00080 0.00047 0.00047 0.00859 -0.00277 166 3PX 0.00000 -0.00237 0.01085 -0.00333 0.00122 167 3PY -0.00048 -0.00152 0.00364 -0.00378 0.00096 168 3PZ 0.00010 -0.00013 0.00134 -0.00262 -0.00088 169 4XX 0.00001 0.00013 0.00005 -0.00066 0.00034 170 4YY -0.00007 -0.00017 -0.00012 0.00019 0.00038 171 4ZZ -0.00007 0.00003 -0.00052 -0.00103 0.00014 172 4XY 0.00001 -0.00003 0.00039 0.00027 0.00003 173 4XZ 0.00001 -0.00005 0.00060 -0.00033 0.00007 174 4YZ -0.00004 -0.00008 0.00015 -0.00023 0.00004 175 23 O 1S 0.00016 0.00039 -0.00024 -0.00051 -0.00016 176 2S -0.00021 -0.00091 0.00104 0.00232 0.00099 177 2PX 0.00064 0.00076 0.00078 0.00436 0.00063 178 2PY 0.00087 0.00128 0.00036 -0.00181 -0.00076 179 2PZ 0.00017 0.00035 0.00029 -0.00247 -0.00049 180 3S -0.00139 -0.00184 -0.00178 -0.00258 -0.00251 181 3PX 0.00035 0.00052 0.00012 0.00156 0.00023 182 3PY 0.00081 0.00063 0.00173 0.00069 0.00043 183 3PZ 0.00040 0.00066 0.00055 -0.00096 0.00028 184 4XX 0.00007 0.00003 0.00016 0.00056 -0.00011 185 4YY 0.00004 0.00005 0.00000 -0.00020 0.00010 186 4ZZ 0.00002 -0.00008 0.00012 0.00029 -0.00004 187 4XY 0.00004 0.00012 -0.00005 -0.00015 -0.00013 188 4XZ -0.00002 -0.00008 0.00007 -0.00010 0.00002 189 4YZ -0.00004 -0.00002 -0.00010 -0.00003 0.00000 36 37 38 39 40 36 2S 0.32755 37 2PX 0.00543 0.40211 38 2PY -0.00251 -0.03125 0.35515 39 2PZ -0.00036 0.00023 -0.00138 0.41443 40 3S 0.24228 -0.04226 -0.00292 -0.01317 0.23665 41 3PX -0.03047 0.12272 0.04208 -0.01216 -0.02201 42 3PY 0.00315 0.03527 0.21932 -0.01073 -0.00653 43 3PZ 0.01345 -0.00083 -0.02696 0.13648 -0.00804 44 4XX -0.00166 0.00166 0.00664 0.01342 0.00017 45 4YY -0.01304 -0.00347 -0.00071 0.00285 -0.00857 46 4ZZ -0.00310 -0.00403 -0.00128 -0.01322 -0.00280 47 4XY -0.00743 0.00687 0.00287 -0.00739 -0.00603 48 4XZ -0.00281 0.01435 -0.00873 -0.00073 -0.00534 49 4YZ 0.00254 -0.00728 0.00125 0.00159 0.00508 50 6 H 1S 0.11438 -0.20428 0.10770 0.13133 0.11162 51 2S 0.02614 -0.18743 0.10364 0.11575 0.05136 52 7 C 1S -0.03656 -0.07344 0.01017 -0.03660 0.00947 53 2S 0.06338 0.14774 -0.01982 0.07636 0.01598 54 2PX -0.14401 -0.18244 0.15744 -0.15689 -0.06288 55 2PY 0.02889 0.12423 0.18248 0.00837 0.01394 56 2PZ -0.07809 -0.15363 -0.00826 -0.05066 -0.09103 57 3S 0.03990 0.16228 -0.00231 0.05279 -0.02058 58 3PX -0.03845 -0.04941 0.08770 -0.07191 -0.00407 59 3PY -0.00105 0.05751 0.13404 -0.00031 0.00533 60 3PZ -0.02913 -0.06277 -0.01794 -0.00610 -0.01666 61 4XX 0.00759 -0.00395 -0.00511 0.00900 0.00806 62 4YY -0.00570 -0.00709 0.00647 -0.00276 -0.00163 63 4ZZ -0.00337 -0.00173 0.00018 -0.01232 -0.00546 64 4XY -0.00236 -0.00221 -0.01199 -0.00174 -0.00125 65 4XZ 0.00871 0.00980 -0.00393 -0.00305 0.00542 66 4YZ -0.00233 -0.00387 -0.00459 0.00024 -0.00182 67 8 H 1S -0.02505 -0.02659 -0.00096 -0.03529 -0.05395 68 2S -0.02557 -0.04540 -0.00975 -0.07177 -0.05132 69 9 C 1S 0.00583 0.01006 -0.00800 0.00176 0.00444 70 2S -0.01548 -0.02653 0.01868 -0.00611 -0.01031 71 2PX 0.03365 0.03950 -0.02311 0.01220 0.02963 72 2PY -0.01796 -0.04034 -0.01459 -0.00155 0.01306 73 2PZ -0.00334 -0.00504 0.00706 0.00385 0.01033 74 3S -0.01543 -0.03254 0.07165 0.00865 0.01325 75 3PX 0.01717 0.02931 -0.00500 0.00144 0.00547 76 3PY -0.01254 -0.03982 -0.00725 0.01112 0.00855 77 3PZ -0.00783 -0.01673 0.01742 0.00438 -0.00847 78 4XX 0.00383 0.00456 -0.00968 0.00408 0.00336 79 4YY -0.00111 0.00240 0.00869 -0.00081 -0.00076 80 4ZZ -0.00161 -0.00373 0.00031 -0.00172 -0.00258 81 4XY -0.00057 -0.00335 0.00042 -0.00099 -0.00060 82 4XZ 0.00131 0.00275 0.00132 0.00070 0.00064 83 4YZ -0.00095 -0.00273 -0.00075 -0.00158 0.00144 84 10 H 1S 0.01861 0.01740 -0.02816 0.01506 0.02092 85 2S 0.02682 0.02835 -0.07206 0.02254 0.02508 86 11 H 1S -0.00211 0.01315 0.03905 -0.00246 -0.01502 87 2S -0.00233 0.01424 0.03687 0.00133 -0.01376 88 12 C 1S 0.00518 0.00385 -0.00449 -0.00369 0.01311 89 2S -0.00902 -0.00530 0.01318 0.00692 -0.02268 90 2PX 0.01011 -0.00079 -0.01766 -0.01848 0.04682 91 2PY -0.00901 -0.00024 0.01475 0.01711 -0.06530 92 2PZ -0.00924 -0.02808 -0.01091 -0.01170 -0.01718 93 3S -0.02471 -0.02149 0.01193 0.02743 -0.06191 94 3PX 0.00543 0.00024 0.00005 -0.01411 0.02411 95 3PY -0.00652 0.00156 0.00232 0.02113 -0.03593 96 3PZ -0.00783 -0.02812 -0.02236 -0.00754 -0.01389 97 4XX -0.00015 0.00056 -0.00005 0.00125 0.00166 98 4YY 0.00016 -0.00004 -0.00104 0.00096 -0.00046 99 4ZZ 0.00028 -0.00034 0.00171 -0.00189 0.00085 100 4XY 0.00061 -0.00051 -0.00073 -0.00126 0.00292 101 4XZ 0.00069 0.00099 -0.00022 0.00093 0.00025 102 4YZ -0.00054 -0.00079 -0.00063 0.00033 0.00174 103 13 H 1S 0.00024 0.00167 0.00220 -0.00239 0.01612 104 2S 0.00004 -0.00328 -0.00425 -0.00404 0.02477 105 14 H 1S 0.00194 0.00058 -0.00672 0.00025 0.02356 106 2S 0.00358 -0.00549 -0.02593 0.00482 0.02297 107 15 C 1S 0.00037 0.00130 0.00255 -0.00074 0.00095 108 2S -0.00093 -0.00345 -0.01070 0.00231 0.00127 109 2PX -0.00038 -0.00103 0.00406 0.00065 0.00741 110 2PY -0.00090 -0.00043 0.00183 -0.00183 -0.00187 111 2PZ 0.00104 0.00513 0.01263 -0.00063 0.00091 112 3S -0.00175 -0.00527 -0.00663 0.00143 0.00125 113 3PX 0.00051 -0.00296 0.00432 0.00234 -0.00190 114 3PY 0.00010 -0.00664 -0.02493 0.00074 -0.00035 115 3PZ 0.00005 0.00358 0.01589 -0.00148 0.00330 116 4XX 0.00045 0.00036 0.00040 -0.00004 -0.00114 117 4YY -0.00044 0.00041 0.00043 -0.00025 0.00161 118 4ZZ 0.00015 0.00017 0.00024 0.00000 -0.00058 119 4XY -0.00039 0.00030 0.00042 -0.00028 0.00144 120 4XZ 0.00058 0.00072 0.00206 0.00005 -0.00193 121 4YZ 0.00011 0.00047 0.00119 -0.00009 -0.00034 122 16 C 1S 0.00122 0.00342 0.00411 -0.00076 0.00181 123 2S -0.00455 -0.01439 -0.01445 0.00061 -0.00137 124 2PX 0.01528 0.01565 0.00156 -0.00046 -0.00469 125 2PY 0.01455 0.02131 0.01846 -0.00451 -0.02215 126 2PZ -0.00143 -0.00218 -0.00663 0.00325 0.01124 127 3S 0.00377 0.00712 -0.02070 0.00930 0.00523 128 3PX 0.00537 -0.00169 0.00982 -0.00210 -0.00405 129 3PY 0.01647 0.03439 0.02051 -0.00477 -0.01597 130 3PZ -0.01053 -0.01736 0.00788 -0.00273 -0.00057 131 4XX 0.00042 0.00156 0.00117 -0.00018 0.00264 132 4YY 0.00025 0.00053 0.00359 -0.00040 -0.00201 133 4ZZ -0.00008 -0.00138 -0.00185 -0.00028 -0.00025 134 4XY 0.00041 0.00303 0.00639 -0.00051 -0.00013 135 4XZ 0.00025 -0.00227 -0.00503 0.00085 0.00005 136 4YZ 0.00026 -0.00182 -0.00515 0.00109 -0.00148 137 17 C 1S 0.00203 0.00592 0.00961 -0.00215 0.00054 138 2S -0.00181 -0.01178 -0.02495 0.00412 0.00015 139 2PX 0.00486 0.03684 0.07391 -0.01329 0.01086 140 2PY 0.00628 0.04182 0.07963 -0.01586 0.01600 141 2PZ -0.00018 0.00047 0.00869 -0.00475 -0.01387 142 3S -0.01718 -0.04043 -0.02581 0.00651 -0.01584 143 3PX 0.00757 0.03447 0.04356 -0.00501 0.00497 144 3PY 0.00019 0.03054 0.07630 -0.02020 0.01134 145 3PZ -0.00701 0.00101 0.03392 -0.00774 -0.00543 146 4XX 0.00043 0.00212 0.00323 -0.00056 0.00080 147 4YY 0.00030 -0.00034 -0.00113 0.00025 -0.00046 148 4ZZ 0.00012 -0.00067 -0.00060 -0.00051 0.00001 149 4XY 0.00032 0.00078 0.00079 0.00004 -0.00195 150 4XZ 0.00062 0.00077 -0.00010 0.00000 -0.00064 151 4YZ 0.00064 0.00096 0.00062 -0.00022 -0.00111 152 18 H 1S -0.00224 0.00121 0.00287 -0.00129 0.00699 153 2S -0.00291 0.01122 0.02266 -0.00476 0.01047 154 19 H 1S 0.00302 -0.00499 -0.02316 0.00384 0.00797 155 2S 0.00769 0.00292 -0.03343 0.00294 0.00757 156 20 H 1S -0.00090 0.00642 0.01476 -0.00167 0.00977 157 2S -0.00318 0.01043 0.04093 -0.01070 0.01500 158 21 H 1S 0.00107 -0.00111 -0.00435 0.00073 -0.00791 159 2S 0.00288 0.00046 0.01399 0.00266 -0.01359 160 22 O 1S -0.00032 -0.00055 -0.00064 -0.00007 -0.00149 161 2S -0.00040 0.00034 0.00314 -0.00067 0.00641 162 2PX -0.00069 -0.01573 -0.02970 0.00331 0.01133 163 2PY 0.00051 -0.01189 -0.02005 0.00057 -0.00854 164 2PZ -0.00148 0.00109 -0.00166 0.00222 0.00834 165 3S 0.00563 0.00662 -0.00737 0.00387 0.00587 166 3PX -0.00050 -0.01600 -0.03367 0.00485 0.00619 167 3PY -0.00146 -0.01388 -0.01781 0.00060 -0.00559 168 3PZ 0.00020 -0.00115 -0.00989 0.00307 0.00722 169 4XX -0.00016 0.00098 0.00314 -0.00064 -0.00001 170 4YY -0.00036 -0.00143 -0.00242 0.00028 -0.00044 171 4ZZ -0.00032 -0.00065 -0.00037 -0.00024 0.00061 172 4XY -0.00005 0.00021 0.00067 -0.00015 -0.00034 173 4XZ 0.00007 -0.00010 -0.00048 0.00010 0.00041 174 4YZ -0.00003 -0.00058 -0.00089 0.00007 -0.00006 175 23 O 1S 0.00196 0.00258 0.00628 0.00032 0.00144 176 2S -0.00335 -0.00319 -0.01491 -0.00050 -0.00728 177 2PX 0.01549 -0.00171 0.01404 0.00533 -0.05106 178 2PY 0.01201 0.00916 0.02456 0.00146 -0.02296 179 2PZ 0.00001 0.00456 0.00757 -0.00366 -0.00490 180 3S -0.00868 -0.02601 -0.03777 -0.00003 -0.00296 181 3PX 0.00919 -0.00549 0.00684 0.00427 -0.03327 182 3PY 0.00850 0.00782 0.01225 0.00192 -0.01867 183 3PZ 0.00156 0.01028 0.01627 -0.00301 -0.00434 184 4XX 0.00126 0.00168 0.00155 0.00018 -0.00145 185 4YY -0.00042 0.00040 0.00076 -0.00008 0.00091 186 4ZZ 0.00018 0.00016 -0.00183 0.00015 0.00034 187 4XY 0.00040 0.00094 0.00269 -0.00003 0.00037 188 4XZ -0.00061 -0.00007 -0.00133 -0.00015 0.00217 189 4YZ -0.00055 -0.00059 -0.00050 -0.00025 0.00080 41 42 43 44 45 41 3PX 0.05819 42 3PY 0.04331 0.14681 43 3PZ -0.01311 -0.02135 0.05806 44 4XX 0.00117 0.00369 0.00273 0.00110 45 4YY -0.00024 -0.00095 0.00047 0.00023 0.00073 46 4ZZ -0.00086 -0.00122 -0.00303 -0.00055 0.00012 47 4XY 0.00329 0.00244 -0.00263 -0.00017 0.00011 48 4XZ 0.00261 -0.00323 0.00013 -0.00015 -0.00002 49 4YZ -0.00152 -0.00039 -0.00047 0.00021 -0.00013 50 6 H 1S -0.06087 0.03752 0.03855 0.00567 -0.00203 51 2S -0.04161 0.03642 0.02569 0.00600 0.00088 52 7 C 1S -0.00572 -0.00716 -0.00664 -0.00362 0.00197 53 2S 0.03328 0.00750 0.01372 0.00683 -0.00391 54 2PX -0.01035 0.07217 -0.08828 0.00331 0.00489 55 2PY 0.06023 0.12104 -0.00595 0.00425 -0.00460 56 2PZ -0.05155 -0.02349 0.00956 -0.00905 0.00268 57 3S 0.03123 0.01950 0.00712 0.00650 -0.00338 58 3PX 0.00713 0.04372 -0.04173 0.00262 0.00047 59 3PY 0.03953 0.08766 -0.01720 0.00442 -0.00206 60 3PZ -0.01564 -0.01808 0.00191 -0.00289 0.00127 61 4XX -0.00238 -0.00416 0.00397 0.00016 -0.00013 62 4YY -0.00056 0.00328 -0.00219 0.00007 0.00031 63 4ZZ -0.00071 0.00019 -0.00297 -0.00069 -0.00004 64 4XY -0.00240 -0.00835 0.00080 -0.00040 0.00008 65 4XZ 0.00183 -0.00080 0.00012 -0.00031 -0.00041 66 4YZ -0.00168 -0.00308 -0.00027 -0.00002 0.00014 67 8 H 1S -0.01405 -0.00252 -0.00018 -0.00390 -0.00033 68 2S -0.02118 -0.00957 -0.00649 -0.00647 0.00003 69 9 C 1S 0.00358 -0.00641 0.00522 -0.00123 -0.00080 70 2S -0.00673 0.01376 -0.00969 0.00202 0.00130 71 2PX 0.01133 -0.01983 0.03845 -0.00489 -0.00258 72 2PY 0.00045 -0.02221 -0.01513 0.00498 0.00055 73 2PZ 0.00697 0.00644 0.00586 0.00142 0.00089 74 3S 0.00728 0.04951 -0.02283 0.00425 0.00150 75 3PX 0.00544 -0.00461 0.01771 -0.00200 -0.00143 76 3PY -0.00516 -0.01467 -0.00355 0.00267 0.00067 77 3PZ 0.00016 0.01148 0.00722 0.00012 0.00085 78 4XX 0.00042 -0.00567 0.00314 -0.00016 -0.00011 79 4YY 0.00163 0.00586 -0.00178 0.00034 -0.00001 80 4ZZ -0.00133 -0.00026 -0.00013 -0.00027 0.00005 81 4XY -0.00128 -0.00016 0.00100 -0.00033 0.00005 82 4XZ 0.00106 0.00078 0.00167 -0.00005 -0.00009 83 4YZ 0.00007 -0.00151 -0.00105 0.00007 0.00001 84 10 H 1S 0.00544 -0.01982 0.02578 -0.00164 -0.00086 85 2S 0.00233 -0.04660 0.03337 -0.00286 -0.00103 86 11 H 1S 0.00079 0.03447 -0.00227 -0.00025 0.00050 87 2S 0.00004 0.02833 -0.00082 0.00050 0.00001 88 12 C 1S 0.00236 -0.00380 -0.00348 0.00006 -0.00035 89 2S -0.00299 0.00986 0.00517 -0.00012 0.00054 90 2PX 0.00413 -0.01384 -0.02513 -0.00025 -0.00076 91 2PY -0.01822 0.02459 0.01161 0.00036 0.00036 92 2PZ -0.01600 -0.01252 -0.00780 -0.00130 -0.00008 93 3S -0.01168 0.01100 0.02380 -0.00190 0.00171 94 3PX 0.00320 -0.00260 -0.01506 0.00022 -0.00046 95 3PY -0.01062 0.00871 0.01073 0.00053 0.00035 96 3PZ -0.01567 -0.01969 0.00107 -0.00173 0.00007 97 4XX 0.00151 0.00045 -0.00059 0.00008 -0.00007 98 4YY -0.00065 -0.00163 0.00205 -0.00005 0.00006 99 4ZZ -0.00018 0.00143 -0.00180 0.00003 0.00000 100 4XY 0.00014 -0.00088 -0.00124 0.00002 -0.00001 101 4XZ 0.00026 -0.00013 0.00139 -0.00011 -0.00005 102 4YZ 0.00093 -0.00133 -0.00012 0.00016 0.00001 103 13 H 1S 0.00567 0.00419 -0.01296 0.00061 -0.00017 104 2S 0.00732 -0.00014 -0.01710 0.00099 -0.00038 105 14 H 1S 0.00836 -0.01370 0.00497 0.00005 0.00027 106 2S -0.00074 -0.02956 0.00938 0.00039 0.00023 107 15 C 1S 0.00183 0.00300 -0.00022 -0.00012 -0.00009 108 2S -0.00465 -0.01040 0.00173 0.00036 0.00005 109 2PX 0.00213 0.00285 0.00161 0.00003 -0.00037 110 2PY 0.00312 0.00523 -0.00230 -0.00074 -0.00001 111 2PZ 0.00256 0.00693 -0.00236 0.00073 -0.00017 112 3S -0.00541 -0.00936 0.00196 0.00060 0.00004 113 3PX -0.00404 -0.00054 0.00216 0.00071 -0.00023 114 3PY -0.00728 -0.01784 0.00139 -0.00013 -0.00007 115 3PZ 0.00533 0.00999 -0.00366 0.00077 -0.00030 116 4XX -0.00054 -0.00004 0.00003 0.00007 0.00000 117 4YY 0.00156 0.00123 -0.00034 -0.00019 0.00007 118 4ZZ -0.00036 -0.00008 0.00009 0.00006 -0.00007 119 4XY 0.00147 0.00114 -0.00035 -0.00016 0.00000 120 4XZ -0.00071 0.00131 0.00034 0.00013 -0.00005 121 4YZ 0.00038 0.00088 0.00002 0.00007 -0.00005 122 16 C 1S 0.00327 0.00602 -0.00355 -0.00079 -0.00073 123 2S -0.01038 -0.01485 0.00374 0.00054 0.00068 124 2PX 0.01235 0.01379 0.00870 -0.00331 0.00027 125 2PY 0.00666 0.02983 0.00268 -0.00379 0.00075 126 2PZ -0.00130 -0.01357 0.00680 0.00138 0.00005 127 3S -0.01026 -0.02070 0.00412 0.00223 0.00014 128 3PX 0.00582 0.01373 0.00167 -0.00202 0.00049 129 3PY 0.01177 0.02878 0.00352 -0.00275 -0.00002 130 3PZ -0.00331 -0.00180 -0.00221 0.00112 0.00001 131 4XX 0.00229 0.00164 -0.00033 -0.00020 0.00003 132 4YY -0.00088 0.00155 -0.00031 0.00034 -0.00008 133 4ZZ -0.00057 -0.00116 0.00011 -0.00010 0.00000 134 4XY 0.00204 0.00435 -0.00108 0.00024 -0.00014 135 4XZ -0.00225 -0.00456 0.00177 0.00005 0.00004 136 4YZ -0.00286 -0.00406 0.00142 0.00001 0.00001 137 17 C 1S 0.00510 0.00684 0.00000 0.00004 -0.00013 138 2S -0.00932 -0.01759 0.00211 -0.00016 0.00020 139 2PX 0.03744 0.06698 -0.02405 -0.00058 -0.00057 140 2PY 0.04611 0.06941 -0.02337 -0.00074 -0.00029 141 2PZ 0.00076 0.01266 -0.00347 -0.00118 0.00023 142 3S -0.02020 -0.02582 0.00756 -0.00033 0.00058 143 3PX 0.02568 0.04224 -0.01208 -0.00040 -0.00055 144 3PY 0.03712 0.06200 -0.02274 -0.00036 -0.00019 145 3PZ 0.01206 0.02752 -0.00859 -0.00039 -0.00002 146 4XX 0.00198 0.00298 -0.00042 -0.00006 -0.00004 147 4YY -0.00092 -0.00154 0.00065 0.00008 0.00000 148 4ZZ -0.00063 -0.00039 -0.00041 0.00000 0.00001 149 4XY -0.00062 0.00054 0.00065 -0.00007 0.00002 150 4XZ 0.00050 0.00051 0.00063 -0.00020 0.00004 151 4YZ 0.00013 0.00146 0.00024 -0.00023 0.00005 152 18 H 1S 0.00765 0.00700 -0.00194 -0.00097 0.00009 153 2S 0.02105 0.02740 -0.00600 -0.00197 0.00027 154 19 H 1S -0.00167 -0.01781 0.01074 -0.00076 0.00048 155 2S -0.00012 -0.02038 0.01380 -0.00211 0.00043 156 20 H 1S 0.00834 0.01278 -0.00786 0.00053 -0.00030 157 2S 0.01833 0.03174 -0.01640 0.00087 -0.00041 158 21 H 1S -0.00598 -0.00600 0.00032 0.00050 0.00017 159 2S -0.00646 0.00452 0.00104 0.00117 0.00001 160 22 O 1S -0.00205 -0.00036 -0.00011 -0.00009 0.00009 161 2S 0.00568 0.00155 -0.00105 0.00025 -0.00030 162 2PX -0.01215 -0.03541 -0.00042 0.00152 0.00015 163 2PY -0.01803 -0.02169 0.00218 0.00045 -0.00010 164 2PZ 0.00503 -0.00125 0.00103 0.00042 -0.00007 165 3S 0.00464 -0.00152 0.00014 0.00027 -0.00071 166 3PX -0.01449 -0.03489 0.00287 0.00104 0.00016 167 3PY -0.01529 -0.02050 0.00226 0.00055 0.00000 168 3PZ 0.00111 -0.00685 0.00142 0.00036 -0.00011 169 4XX 0.00107 0.00210 -0.00084 0.00005 -0.00001 170 4YY -0.00124 -0.00213 0.00082 -0.00003 0.00003 171 4ZZ -0.00001 -0.00047 -0.00010 0.00003 0.00001 172 4XY 0.00001 0.00041 0.00016 -0.00003 0.00000 173 4XZ 0.00003 -0.00051 -0.00018 0.00001 0.00001 174 4YZ -0.00071 -0.00107 0.00008 0.00004 -0.00001 175 23 O 1S 0.00120 0.00170 0.00117 0.00067 0.00003 176 2S -0.00429 -0.00502 -0.00105 -0.00127 0.00029 177 2PX -0.03940 -0.00745 0.01535 0.00451 -0.00110 178 2PY -0.01173 0.00607 0.00431 0.00346 -0.00189 179 2PZ 0.00846 0.01113 -0.00433 -0.00045 -0.00082 180 3S -0.00850 -0.01933 -0.00177 -0.00241 0.00056 181 3PX -0.02902 -0.00944 0.01008 0.00364 -0.00086 182 3PY -0.01153 -0.00007 0.00418 0.00271 -0.00131 183 3PZ 0.00898 0.01578 -0.00375 -0.00014 -0.00067 184 4XX -0.00020 0.00106 0.00060 0.00005 -0.00004 185 4YY 0.00044 0.00020 -0.00041 0.00012 -0.00003 186 4ZZ -0.00067 -0.00150 0.00035 0.00001 0.00004 187 4XY 0.00077 0.00183 -0.00029 0.00007 -0.00007 188 4XZ 0.00129 -0.00051 -0.00048 -0.00013 0.00002 189 4YZ 0.00044 0.00012 -0.00034 -0.00014 0.00009 46 47 48 49 50 46 4ZZ 0.00115 47 4XY 0.00029 0.00070 48 4XZ 0.00006 0.00039 0.00134 49 4YZ -0.00010 -0.00002 -0.00032 0.00077 50 6 H 1S -0.00398 -0.00815 -0.01198 0.00596 0.21724 51 2S -0.00348 -0.00608 -0.01152 0.00552 0.17508 52 7 C 1S 0.00121 0.00125 -0.00482 0.00128 0.01303 53 2S -0.00333 -0.00243 0.00896 -0.00250 -0.02811 54 2PX 0.00352 0.00244 -0.00890 0.00434 0.04387 55 2PY -0.00045 0.00985 0.00406 0.00552 -0.00993 56 2PZ 0.01327 0.00317 0.00230 -0.00056 0.00382 57 3S -0.00245 0.00010 0.01073 -0.00289 -0.05137 58 3PX 0.00120 0.00237 -0.00332 0.00337 0.01816 59 3PY -0.00142 0.00561 0.00132 0.00489 0.00537 60 3PZ 0.00390 -0.00002 0.00060 0.00013 0.00706 61 4XX -0.00047 -0.00046 -0.00038 0.00017 0.00659 62 4YY -0.00012 0.00014 -0.00052 0.00022 0.00274 63 4ZZ 0.00096 0.00045 0.00038 -0.00013 -0.00556 64 4XY 0.00026 0.00017 0.00030 0.00009 -0.00402 65 4XZ 0.00008 0.00007 0.00039 -0.00014 -0.00406 66 4YZ 0.00005 -0.00021 0.00005 0.00001 0.00010 67 8 H 1S 0.00812 0.00251 0.00540 -0.00110 -0.02322 68 2S 0.00887 0.00294 0.00316 -0.00127 -0.02780 69 9 C 1S 0.00084 0.00097 0.00088 0.00009 -0.00724 70 2S -0.00166 -0.00212 -0.00188 -0.00010 0.01592 71 2PX 0.00318 0.00494 0.00269 0.00066 -0.02600 72 2PY -0.00297 -0.00441 -0.00293 -0.00083 0.02366 73 2PZ -0.00122 -0.00173 -0.00217 -0.00141 0.01142 74 3S -0.00463 -0.00276 -0.00347 0.00151 0.04112 75 3PX 0.00177 0.00265 0.00177 -0.00006 -0.01728 76 3PY -0.00173 -0.00257 -0.00249 0.00010 0.02444 77 3PZ 0.00016 -0.00113 -0.00223 -0.00119 0.01411 78 4XX -0.00012 -0.00023 0.00020 -0.00026 -0.00217 79 4YY -0.00013 0.00028 -0.00002 0.00024 0.00073 80 4ZZ 0.00035 0.00006 0.00004 -0.00006 0.00006 81 4XY 0.00025 0.00020 -0.00006 0.00008 0.00043 82 4XZ -0.00006 0.00018 0.00002 0.00005 -0.00069 83 4YZ 0.00008 -0.00010 -0.00004 -0.00006 0.00056 84 10 H 1S 0.00025 0.00061 0.00052 -0.00075 -0.00920 85 2S 0.00042 0.00015 0.00176 -0.00152 -0.02202 86 11 H 1S 0.00001 0.00152 0.00018 0.00095 0.00019 87 2S 0.00008 0.00261 0.00057 0.00209 0.00013 88 12 C 1S -0.00016 0.00011 -0.00014 0.00019 -0.00076 89 2S 0.00029 -0.00015 0.00067 -0.00042 0.00121 90 2PX 0.00088 0.00048 -0.00095 0.00074 -0.00145 91 2PY -0.00029 0.00019 0.00117 0.00099 0.00236 92 2PZ 0.00184 0.00036 -0.00007 0.00100 0.00106 93 3S 0.00200 -0.00127 0.00103 -0.00316 0.00394 94 3PX 0.00037 0.00036 -0.00098 0.00025 0.00072 95 3PY -0.00052 0.00016 0.00135 0.00054 0.00101 96 3PZ 0.00223 0.00043 -0.00022 0.00070 0.00013 97 4XX 0.00003 0.00004 -0.00011 0.00040 0.00081 98 4YY 0.00001 -0.00007 -0.00011 -0.00043 -0.00012 99 4ZZ -0.00009 0.00001 0.00010 0.00006 -0.00007 100 4XY -0.00004 0.00002 0.00009 0.00000 -0.00019 101 4XZ 0.00002 0.00013 0.00019 0.00006 -0.00072 102 4YZ -0.00007 -0.00014 -0.00020 -0.00004 0.00086 103 13 H 1S 0.00009 0.00007 -0.00062 0.00118 0.00337 104 2S -0.00011 0.00015 -0.00105 0.00307 0.00687 105 14 H 1S -0.00023 -0.00071 -0.00073 -0.00205 -0.00040 106 2S -0.00044 -0.00074 -0.00096 -0.00214 0.00029 107 15 C 1S 0.00002 -0.00017 -0.00003 -0.00007 -0.00011 108 2S -0.00008 0.00037 0.00012 0.00038 -0.00046 109 2PX -0.00024 0.00002 -0.00005 -0.00004 0.00164 110 2PY -0.00020 -0.00031 0.00002 -0.00013 -0.00046 111 2PZ 0.00003 0.00048 0.00029 0.00085 0.00125 112 3S -0.00007 0.00059 0.00008 0.00040 0.00060 113 3PX 0.00008 0.00021 -0.00012 0.00007 0.00340 114 3PY 0.00005 0.00012 0.00037 0.00075 -0.00267 115 3PZ -0.00019 0.00051 0.00010 0.00114 0.00270 116 4XX 0.00006 0.00000 -0.00002 -0.00001 0.00009 117 4YY -0.00006 -0.00005 0.00002 -0.00006 -0.00036 118 4ZZ 0.00001 0.00003 -0.00001 0.00001 0.00005 119 4XY -0.00009 -0.00003 0.00001 -0.00003 -0.00029 120 4XZ 0.00002 0.00003 0.00003 0.00014 0.00048 121 4YZ -0.00001 0.00002 0.00002 0.00009 0.00016 122 16 C 1S -0.00019 -0.00042 -0.00008 -0.00064 -0.00021 123 2S -0.00014 0.00088 0.00014 0.00110 0.00179 124 2PX 0.00171 -0.00410 -0.00075 -0.00453 -0.00415 125 2PY 0.00203 -0.00371 -0.00084 -0.00483 -0.00449 126 2PZ -0.00055 0.00057 0.00005 0.00092 0.00132 127 3S -0.00167 0.00138 0.00157 0.00139 -0.00487 128 3PX 0.00116 -0.00261 -0.00142 -0.00254 0.00468 129 3PY 0.00135 -0.00247 0.00006 -0.00429 -0.01026 130 3PZ 0.00028 0.00125 -0.00037 0.00220 0.00725 131 4XX -0.00005 -0.00007 -0.00003 -0.00016 -0.00042 132 4YY 0.00002 0.00009 -0.00004 0.00016 0.00094 133 4ZZ 0.00008 -0.00003 0.00002 -0.00001 -0.00008 134 4XY -0.00004 0.00012 -0.00001 0.00009 0.00034 135 4XZ 0.00001 -0.00003 -0.00003 -0.00005 0.00014 136 4YZ -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 137 17 C 1S -0.00010 -0.00007 0.00005 0.00000 0.00002 138 2S 0.00011 0.00010 0.00032 0.00028 -0.00081 139 2PX 0.00016 -0.00087 0.00003 0.00046 0.00024 140 2PY 0.00035 -0.00113 0.00001 -0.00042 -0.00140 141 2PZ 0.00051 -0.00026 -0.00007 -0.00071 -0.00105 142 3S 0.00130 0.00070 -0.00103 0.00078 0.00819 143 3PX -0.00012 -0.00058 0.00087 -0.00021 -0.00481 144 3PY 0.00030 -0.00039 -0.00091 -0.00031 0.00087 145 3PZ 0.00056 0.00028 -0.00071 0.00069 0.00425 146 4XX -0.00003 -0.00005 -0.00001 -0.00002 -0.00010 147 4YY 0.00004 -0.00003 -0.00005 -0.00016 0.00001 148 4ZZ 0.00000 0.00003 0.00004 0.00008 0.00001 149 4XY 0.00006 -0.00005 -0.00011 -0.00031 -0.00019 150 4XZ 0.00008 -0.00021 -0.00004 -0.00030 -0.00037 151 4YZ 0.00008 -0.00019 -0.00002 -0.00031 -0.00040 152 18 H 1S -0.00041 -0.00031 0.00007 -0.00025 -0.00125 153 2S -0.00060 -0.00088 -0.00011 -0.00113 -0.00258 154 19 H 1S 0.00024 -0.00097 -0.00011 -0.00114 -0.00203 155 2S 0.00047 -0.00166 0.00013 -0.00285 -0.00887 156 20 H 1S -0.00033 0.00031 0.00024 0.00141 0.00125 157 2S -0.00052 0.00077 -0.00015 0.00233 0.00406 158 21 H 1S 0.00029 0.00018 -0.00001 0.00017 0.00014 159 2S 0.00042 0.00014 -0.00039 -0.00023 0.00522 160 22 O 1S 0.00005 0.00001 -0.00016 -0.00039 -0.00024 161 2S -0.00012 0.00006 0.00021 0.00091 0.00104 162 2PX 0.00070 0.00058 -0.00064 -0.00076 0.00078 163 2PY 0.00069 0.00034 -0.00087 -0.00128 0.00036 164 2PZ -0.00036 0.00013 0.00017 0.00035 -0.00029 165 3S -0.00058 0.00001 0.00139 0.00184 -0.00178 166 3PX 0.00043 0.00047 -0.00035 -0.00052 0.00012 167 3PY 0.00055 0.00044 -0.00081 -0.00063 0.00173 168 3PZ -0.00039 0.00009 0.00040 0.00066 -0.00055 169 4XX 0.00005 0.00001 -0.00007 -0.00003 0.00016 170 4YY 0.00000 0.00001 -0.00004 -0.00005 0.00000 171 4ZZ 0.00000 0.00003 -0.00002 0.00008 0.00012 172 4XY 0.00001 0.00000 -0.00004 -0.00012 -0.00005 173 4XZ 0.00004 -0.00002 -0.00002 -0.00008 -0.00007 174 4YZ 0.00002 0.00001 -0.00004 -0.00002 0.00010 175 23 O 1S 0.00028 0.00018 0.00005 0.00020 0.00130 176 2S -0.00039 -0.00032 0.00006 -0.00052 -0.00406 177 2PX 0.00148 0.00090 -0.00001 0.00238 0.01335 178 2PY 0.00082 0.00084 0.00022 0.00192 0.00787 179 2PZ -0.00040 -0.00034 0.00009 0.00018 -0.00129 180 3S -0.00028 -0.00121 -0.00080 -0.00047 0.00047 181 3PX 0.00085 0.00098 0.00000 0.00237 0.01085 182 3PY 0.00044 0.00093 0.00048 0.00152 0.00364 183 3PZ -0.00032 -0.00014 0.00010 -0.00013 -0.00134 184 4XX 0.00006 -0.00009 -0.00001 -0.00013 0.00005 185 4YY -0.00010 0.00017 0.00007 0.00017 -0.00012 186 4ZZ 0.00003 0.00002 0.00007 -0.00003 -0.00052 187 4XY -0.00002 0.00004 -0.00001 0.00003 0.00039 188 4XZ -0.00009 0.00001 0.00001 -0.00005 -0.00060 189 4YZ -0.00003 -0.00003 -0.00004 -0.00008 -0.00015 51 52 53 54 55 51 2S 0.16428 52 7 C 1S 0.01856 2.05494 53 2S -0.03297 -0.06108 0.32600 54 2PX 0.09600 0.00409 -0.00570 0.39185 55 2PY -0.02491 -0.00137 -0.00135 -0.03323 0.34895 56 2PZ -0.00036 -0.00186 -0.00372 0.01965 0.01259 57 3S -0.05570 -0.19678 0.28869 -0.00461 0.04143 58 3PX 0.03605 -0.00797 0.01693 0.16555 0.04362 59 3PY 0.00627 -0.00513 0.00814 0.03981 0.20156 60 3PZ 0.00967 0.00719 0.00824 0.01204 -0.02145 61 4XX 0.00408 -0.01376 -0.00746 -0.00779 -0.00382 62 4YY 0.00426 -0.01165 -0.01268 0.00825 0.00008 63 4ZZ -0.00527 -0.01845 0.00165 0.00237 0.00442 64 4XY -0.00382 0.00268 -0.00572 -0.00628 -0.00067 65 4XZ -0.00629 -0.00106 0.00231 -0.01163 0.00357 66 4YZ 0.00095 -0.00144 0.00305 0.00298 -0.00713 67 8 H 1S -0.02695 -0.05974 0.11313 0.01521 0.03568 68 2S -0.03281 -0.01318 0.02654 -0.00122 0.02583 69 9 C 1S -0.00969 0.01244 -0.02357 -0.04416 0.03607 70 2S 0.02215 -0.02396 0.03949 0.09016 -0.07420 71 2PX -0.05317 0.04592 -0.09405 -0.13092 0.13906 72 2PY 0.04596 -0.04790 0.10349 0.15609 -0.10582 73 2PZ 0.01668 -0.02375 0.04948 0.07090 -0.08844 74 3S 0.05161 0.00574 0.02216 0.11981 -0.05715 75 3PX -0.03123 0.00844 -0.03021 -0.05937 0.07259 76 3PY 0.03546 -0.00940 0.03227 0.07740 -0.05670 77 3PZ 0.01672 -0.00508 0.00884 0.03349 -0.04982 78 4XX -0.00316 -0.00153 0.00225 -0.00848 -0.00636 79 4YY 0.00122 -0.00124 0.00156 0.00508 0.00791 80 4ZZ -0.00009 0.00066 -0.00218 -0.00164 0.00160 81 4XY -0.00063 0.00455 -0.00898 -0.00419 0.00380 82 4XZ -0.00166 0.00296 -0.00534 -0.00393 0.00633 83 4YZ 0.00134 -0.00307 0.00570 0.00650 -0.00321 84 10 H 1S -0.02129 0.00836 -0.01923 -0.03479 0.00782 85 2S -0.03594 0.01324 -0.02578 -0.08285 -0.00586 86 11 H 1S -0.00468 0.00784 -0.02317 -0.01466 0.02370 87 2S -0.00455 0.01198 -0.02844 -0.01757 0.06285 88 12 C 1S -0.00031 -0.00188 0.00452 0.00507 -0.00258 89 2S 0.00002 0.00482 -0.00915 -0.01179 0.01152 90 2PX 0.00429 -0.00332 0.00980 0.01170 -0.00895 91 2PY -0.00181 0.00233 -0.01074 -0.01074 0.01516 92 2PZ 0.00123 0.01008 -0.02605 -0.01528 0.02638 93 3S 0.00086 -0.00250 -0.01275 -0.03943 -0.02496 94 3PX 0.00433 0.00008 0.00678 0.01469 -0.00008 95 3PY -0.00221 -0.00056 -0.00525 -0.01384 0.01174 96 3PZ -0.00083 0.00694 -0.02183 -0.01823 0.01114 97 4XX 0.00187 -0.00026 0.00065 0.00116 0.00200 98 4YY -0.00076 0.00016 -0.00042 -0.00196 -0.00365 99 4ZZ -0.00031 -0.00049 0.00081 0.00247 0.00065 100 4XY -0.00024 -0.00026 0.00086 0.00124 -0.00015 101 4XZ -0.00174 0.00106 -0.00215 -0.00362 0.00485 102 4YZ 0.00188 -0.00116 0.00266 0.00442 -0.00330 103 13 H 1S 0.00973 -0.00412 0.01082 0.01587 -0.00465 104 2S 0.01666 -0.00541 0.01200 0.02861 -0.00030 105 14 H 1S 0.00019 -0.00199 0.00839 0.00381 -0.02437 106 2S -0.00060 -0.00264 0.00790 0.00476 -0.03233 107 15 C 1S 0.00008 0.00027 0.00024 -0.00114 -0.00299 108 2S -0.00106 -0.00037 -0.00033 0.00188 0.00789 109 2PX -0.00139 0.00019 -0.00112 0.00114 0.00274 110 2PY 0.00132 0.00136 -0.00248 -0.00334 -0.01145 111 2PZ 0.00019 -0.00231 0.00451 0.00771 0.02135 112 3S -0.00064 -0.00011 -0.00143 0.00543 0.01461 113 3PX 0.00047 -0.00031 0.00114 0.00565 0.01038 114 3PY -0.00264 0.00091 -0.00222 -0.00394 -0.00299 115 3PZ 0.00379 -0.00177 0.00298 0.01166 0.02405 116 4XX -0.00007 -0.00012 0.00031 0.00010 0.00052 117 4YY -0.00001 0.00038 -0.00037 -0.00110 -0.00278 118 4ZZ -0.00008 -0.00008 0.00011 0.00039 0.00156 119 4XY 0.00016 0.00032 -0.00043 -0.00077 -0.00163 120 4XZ -0.00036 -0.00046 0.00087 0.00119 0.00279 121 4YZ 0.00016 -0.00018 0.00052 0.00084 0.00176 122 16 C 1S -0.00032 -0.00178 0.00203 -0.00361 -0.01015 123 2S 0.00115 0.00088 -0.01176 0.00713 0.01513 124 2PX -0.00745 0.00708 -0.00896 -0.05580 -0.08499 125 2PY -0.01194 0.00337 -0.00217 -0.05345 -0.09619 126 2PZ 0.00115 0.00036 -0.00341 0.01151 0.02837 127 3S -0.00909 0.01627 -0.00058 -0.00096 0.03823 128 3PX 0.00449 -0.00155 -0.00702 -0.01994 -0.05985 129 3PY -0.01681 -0.00364 0.00783 -0.04996 -0.05825 130 3PZ 0.01081 -0.00003 -0.00570 0.02708 0.03775 131 4XX 0.00006 -0.00002 -0.00077 -0.00252 -0.00198 132 4YY 0.00039 -0.00145 0.00260 0.00488 0.00450 133 4ZZ -0.00004 -0.00025 -0.00060 -0.00099 -0.00146 134 4XY 0.00061 -0.00108 0.00262 0.00294 0.00601 135 4XZ -0.00044 0.00072 -0.00176 -0.00120 -0.00142 136 4YZ -0.00063 0.00060 -0.00158 -0.00154 -0.00189 137 17 C 1S -0.00006 -0.00087 0.00340 0.00223 0.00345 138 2S -0.00124 0.00284 -0.00361 -0.00600 -0.00871 139 2PX 0.00694 -0.00598 0.01530 0.00835 0.01207 140 2PY 0.00782 -0.00614 0.01796 0.00500 0.00240 141 2PZ -0.00046 0.00131 -0.00281 -0.00875 -0.01762 142 3S 0.01022 -0.00273 -0.01790 0.00820 -0.00113 143 3PX -0.00221 -0.00230 0.01589 -0.00722 0.00856 144 3PY 0.00998 -0.00469 0.01285 0.02081 0.00853 145 3PZ 0.00992 -0.00257 -0.00144 0.01393 0.01041 146 4XX 0.00003 -0.00016 0.00093 0.00005 -0.00007 147 4YY -0.00018 -0.00010 0.00008 -0.00020 -0.00067 148 4ZZ -0.00014 0.00014 -0.00011 0.00049 0.00040 149 4XY -0.00060 0.00012 -0.00031 -0.00171 -0.00234 150 4XZ -0.00057 0.00042 -0.00030 -0.00311 -0.00522 151 4YZ -0.00092 0.00029 -0.00009 -0.00308 -0.00546 152 18 H 1S 0.00030 0.00153 -0.00249 -0.00486 -0.01279 153 2S 0.00182 0.00193 -0.00161 -0.00985 -0.02779 154 19 H 1S -0.00328 0.00589 -0.01361 -0.02040 -0.02038 155 2S -0.01223 0.00655 -0.01226 -0.04127 -0.04793 156 20 H 1S 0.00342 -0.00232 0.00538 0.01188 0.01953 157 2S 0.00957 -0.00405 0.00722 0.03080 0.03566 158 21 H 1S 0.00040 -0.00090 0.00132 0.00239 0.00531 159 2S 0.00336 -0.00194 0.00386 0.00850 0.01245 160 22 O 1S -0.00051 0.00002 -0.00146 -0.00101 -0.00291 161 2S 0.00232 -0.00038 0.00284 0.00527 0.00861 162 2PX 0.00436 0.00102 -0.00619 0.00418 0.00801 163 2PY -0.00181 0.00122 -0.00717 -0.00201 -0.00222 164 2PZ 0.00247 -0.00050 0.00170 0.00397 0.00768 165 3S -0.00258 0.00101 0.00705 -0.00559 0.01492 166 3PX 0.00156 0.00184 -0.00706 -0.00072 0.00302 167 3PY 0.00069 0.00035 -0.00720 0.00313 0.00159 168 3PZ 0.00096 -0.00003 0.00141 0.00125 0.00584 169 4XX 0.00056 -0.00033 0.00024 0.00124 0.00126 170 4YY -0.00020 0.00036 -0.00081 -0.00032 -0.00128 171 4ZZ 0.00029 -0.00018 -0.00013 0.00104 0.00076 172 4XY -0.00015 0.00003 -0.00020 -0.00021 -0.00061 173 4XZ 0.00010 0.00003 -0.00005 -0.00044 -0.00071 174 4YZ 0.00003 -0.00006 -0.00026 0.00031 0.00034 175 23 O 1S -0.00057 -0.00086 0.00338 0.00238 0.01008 176 2S -0.00093 0.00268 -0.00669 -0.00742 -0.02196 177 2PX -0.00827 -0.00866 0.01317 0.02921 0.06208 178 2PY -0.00138 -0.00889 0.01757 0.02472 0.06628 179 2PZ 0.00569 0.00037 0.00094 0.00146 0.00086 180 3S 0.00859 0.00062 -0.01747 -0.00524 -0.05594 181 3PX -0.00333 -0.00749 0.00983 0.02888 0.05297 182 3PY -0.00378 -0.00484 0.01409 0.01698 0.05225 183 3PZ 0.00262 -0.00011 0.00346 0.00072 0.00652 184 4XX -0.00066 0.00030 0.00092 -0.00115 -0.00040 185 4YY 0.00019 -0.00003 0.00044 0.00169 0.00443 186 4ZZ -0.00103 0.00025 0.00059 -0.00094 -0.00046 187 4XY 0.00027 -0.00027 0.00084 0.00077 0.00236 188 4XZ 0.00033 0.00036 -0.00061 -0.00079 -0.00133 189 4YZ 0.00023 0.00038 -0.00095 -0.00067 -0.00295 56 57 58 59 60 56 2PZ 0.41139 57 3S 0.00160 0.29354 58 3PX -0.00315 0.02128 0.08688 59 3PY -0.02642 0.03135 0.05105 0.13458 60 3PZ 0.13271 -0.00442 -0.00139 -0.02086 0.05435 61 4XX -0.00996 -0.00795 -0.00383 -0.00300 -0.00273 62 4YY -0.00550 -0.01007 0.00293 0.00215 -0.00209 63 4ZZ 0.02175 0.00408 0.00124 0.00070 0.00642 64 4XY 0.00586 -0.00466 -0.00273 -0.00247 0.00207 65 4XZ -0.00096 0.00247 -0.00367 0.00016 -0.00083 66 4YZ 0.00232 0.00191 0.00000 -0.00336 0.00167 67 8 H 1S 0.26354 0.11156 0.01080 0.00248 0.08502 68 2S 0.24292 0.03260 -0.00333 -0.00816 0.07297 69 9 C 1S 0.02997 0.00108 -0.00524 0.00169 0.00483 70 2S -0.05501 0.01380 0.01805 -0.01259 -0.01502 71 2PX 0.08290 -0.09340 -0.04187 0.03897 0.01734 72 2PY -0.09324 0.06880 0.05917 -0.04389 -0.00852 73 2PZ -0.03186 0.03175 0.02975 -0.03958 -0.01131 74 3S -0.11778 -0.00960 0.03146 0.01345 -0.02719 75 3PX 0.04276 -0.02438 -0.01695 0.02246 0.00470 76 3PY -0.04712 0.01393 0.02816 -0.02374 -0.00357 77 3PZ 0.00331 0.00118 0.00868 -0.02541 -0.00175 78 4XX -0.00273 -0.00028 -0.00431 -0.00567 -0.00006 79 4YY -0.00281 0.00363 0.00403 0.00668 -0.00209 80 4ZZ 0.00988 -0.00155 -0.00121 -0.00045 0.00350 81 4XY 0.00623 -0.00794 -0.00202 0.00103 0.00120 82 4XZ -0.00254 -0.00518 -0.00106 0.00285 -0.00178 83 4YZ 0.00243 0.00384 0.00329 -0.00178 0.00226 84 10 H 1S 0.00216 -0.03973 -0.01726 -0.00861 -0.00045 85 2S 0.01065 -0.04434 -0.03715 -0.02828 0.00503 86 11 H 1S 0.00466 -0.01004 -0.00690 0.02696 -0.01210 87 2S 0.00792 -0.00441 0.00203 0.04470 -0.01397 88 12 C 1S -0.00947 0.00063 0.00497 -0.00005 -0.00297 89 2S 0.01815 -0.00690 -0.00965 0.00391 0.00873 90 2PX -0.00623 0.01129 0.01018 -0.00689 0.01256 91 2PY 0.00543 0.01494 -0.02705 0.01466 -0.02170 92 2PZ 0.03533 -0.02630 -0.01784 0.01499 0.01261 93 3S 0.07999 -0.00944 -0.03636 -0.02905 0.02681 94 3PX -0.00806 0.00764 0.01047 -0.00018 0.00304 95 3PY 0.00077 0.01044 -0.01673 0.00963 -0.01197 96 3PZ 0.05357 -0.01954 -0.01327 0.00004 0.01613 97 4XX -0.00081 0.00034 0.00125 0.00215 0.00033 98 4YY 0.00128 -0.00068 -0.00058 -0.00402 0.00000 99 4ZZ -0.00189 0.00049 0.00042 0.00173 -0.00037 100 4XY -0.00083 0.00067 0.00127 -0.00003 0.00076 101 4XZ 0.00279 -0.00239 -0.00114 0.00205 0.00053 102 4YZ -0.00360 0.00074 0.00246 -0.00167 0.00002 103 13 H 1S -0.01090 0.01434 0.00934 0.00148 0.00439 104 2S -0.02098 0.01287 0.01853 0.01139 0.00184 105 14 H 1S -0.00437 -0.00714 0.01260 -0.02215 0.00996 106 2S -0.01229 -0.00384 0.01210 -0.02883 0.00251 107 15 C 1S 0.00030 -0.00368 -0.00180 -0.00194 0.00126 108 2S -0.00138 0.00582 0.00621 0.00377 -0.00123 109 2PX -0.00073 -0.00543 0.00116 0.00371 0.00570 110 2PY 0.00154 -0.01153 -0.01195 -0.00373 0.00221 111 2PZ -0.00326 0.01394 0.01123 0.01395 0.00028 112 3S -0.00083 0.00443 0.00892 0.00692 -0.00086 113 3PX -0.00087 0.00744 0.00588 0.00652 -0.00362 114 3PY 0.00133 -0.00018 -0.00282 -0.00163 -0.00250 115 3PZ -0.00635 0.00333 0.01094 0.01834 -0.00134 116 4XX -0.00016 0.00177 0.00035 0.00018 -0.00125 117 4YY 0.00051 -0.00272 -0.00122 -0.00165 0.00214 118 4ZZ -0.00022 0.00080 0.00031 0.00111 -0.00083 119 4XY 0.00015 -0.00332 -0.00154 -0.00067 0.00188 120 4XZ -0.00053 0.00359 0.00160 0.00202 -0.00136 121 4YZ -0.00062 -0.00033 0.00065 0.00147 -0.00048 122 16 C 1S 0.00432 0.00643 -0.00539 0.00004 0.00140 123 2S -0.00318 -0.00115 0.00890 0.00216 -0.00541 124 2PX 0.02216 -0.03657 -0.04285 -0.06051 0.02168 125 2PY 0.03274 0.00328 -0.04567 -0.06340 0.00958 126 2PZ -0.01781 -0.00310 0.02345 0.01665 0.00035 127 3S -0.03810 0.01385 0.01386 0.01593 -0.01742 128 3PX 0.01612 -0.01977 -0.02312 -0.03871 0.01251 129 3PY 0.02308 0.00397 -0.03718 -0.04197 0.00784 130 3PZ 0.00623 -0.00071 0.02219 0.02789 -0.00033 131 4XX 0.00006 -0.00389 -0.00186 -0.00145 0.00224 132 4YY -0.00217 0.00638 0.00391 0.00377 -0.00275 133 4ZZ 0.00225 -0.00161 -0.00119 -0.00109 0.00074 134 4XY -0.00200 0.00235 0.00211 0.00458 -0.00115 135 4XZ -0.00062 -0.00168 0.00021 -0.00232 -0.00026 136 4YZ -0.00082 0.00038 -0.00098 -0.00156 -0.00189 137 17 C 1S -0.00462 -0.00191 0.00259 0.00291 0.00120 138 2S 0.00685 -0.00263 -0.00498 -0.00729 0.00026 139 2PX -0.00694 0.00920 -0.00178 0.02574 0.00904 140 2PY -0.00664 -0.00496 -0.00067 0.01485 0.01266 141 2PZ 0.01472 -0.00300 -0.01855 -0.01430 -0.00282 142 3S 0.04084 -0.00974 0.00039 -0.00298 0.00289 143 3PX -0.00736 0.00802 -0.00697 0.01411 0.00453 144 3PY -0.00807 -0.00119 0.00678 0.01712 0.00775 145 3PZ 0.01209 -0.00634 0.00139 0.01235 0.00361 146 4XX -0.00083 -0.00051 0.00011 0.00054 0.00100 147 4YY -0.00035 0.00043 0.00015 -0.00098 -0.00086 148 4ZZ 0.00009 0.00088 0.00009 0.00024 -0.00030 149 4XY 0.00092 0.00077 -0.00178 -0.00234 -0.00078 150 4XZ 0.00158 -0.00202 -0.00259 -0.00404 0.00121 151 4YZ 0.00217 0.00001 -0.00275 -0.00373 0.00080 152 18 H 1S 0.00197 -0.01619 -0.00920 -0.00530 0.01053 153 2S 0.00339 -0.02884 -0.01837 -0.01287 0.01948 154 19 H 1S 0.00124 -0.02749 -0.00693 -0.02254 0.01069 155 2S 0.01064 -0.03276 -0.02357 -0.04295 0.01626 156 20 H 1S -0.00855 0.00796 0.01045 0.02138 0.00249 157 2S -0.01617 0.00730 0.02163 0.03645 0.00298 158 21 H 1S -0.00104 0.01208 0.00401 0.00158 -0.00876 159 2S -0.00333 0.02082 0.00776 0.00649 -0.01473 160 22 O 1S 0.00133 0.00457 -0.00092 -0.00208 -0.00260 161 2S -0.00304 -0.01157 0.00469 0.00614 0.00614 162 2PX -0.00389 0.00221 0.00887 -0.00040 -0.01151 163 2PY 0.00519 0.01281 -0.00523 -0.00674 -0.01517 164 2PZ -0.00657 -0.00840 0.00886 0.00805 -0.00077 165 3S -0.00946 -0.00784 -0.00200 0.01131 0.00440 166 3PX -0.00182 0.00101 0.00420 -0.00407 -0.00955 167 3PY 0.00442 0.00781 0.00045 -0.00336 -0.01145 168 3PZ -0.00675 -0.00526 0.00585 0.00639 -0.00116 169 4XX -0.00029 0.00069 0.00071 0.00124 -0.00035 170 4YY 0.00060 -0.00078 -0.00027 -0.00132 0.00004 171 4ZZ 0.00003 -0.00018 0.00119 0.00066 0.00002 172 4XY 0.00015 -0.00010 -0.00038 -0.00064 -0.00005 173 4XZ 0.00019 -0.00019 -0.00034 -0.00054 -0.00017 174 4YZ -0.00010 0.00056 0.00023 0.00016 -0.00050 175 23 O 1S -0.00120 0.00144 0.00641 0.00263 0.00206 176 2S 0.00204 0.00390 -0.01295 -0.00683 -0.00694 177 2PX -0.01558 0.09211 0.04297 0.03824 -0.05303 178 2PY -0.01290 0.04868 0.03115 0.04551 -0.02806 179 2PZ -0.00425 -0.02108 -0.01288 0.01181 -0.00720 180 3S 0.00874 -0.02045 -0.02509 -0.02387 -0.00110 181 3PX -0.01507 0.06528 0.03638 0.03393 -0.03855 182 3PY -0.01129 0.04105 0.02364 0.03456 -0.02404 183 3PZ -0.00475 -0.00959 -0.00742 0.01158 -0.00614 184 4XX -0.00037 0.00201 -0.00014 -0.00059 -0.00102 185 4YY -0.00134 0.00033 0.00159 0.00301 -0.00034 186 4ZZ 0.00067 0.00178 0.00051 -0.00115 0.00060 187 4XY -0.00032 0.00053 0.00067 0.00173 -0.00002 188 4XZ -0.00013 -0.00375 -0.00120 -0.00076 0.00165 189 4YZ 0.00044 -0.00204 -0.00127 -0.00209 0.00096 61 62 63 64 65 61 4XX 0.00134 62 4YY 0.00022 0.00127 63 4ZZ -0.00083 -0.00040 0.00185 64 4XY 0.00007 -0.00009 0.00034 0.00090 65 4XZ 0.00006 -0.00033 0.00008 0.00012 0.00071 66 4YZ -0.00014 -0.00012 0.00016 0.00002 -0.00024 67 8 H 1S -0.01016 -0.00811 0.01662 0.00185 0.00063 68 2S -0.00812 -0.00547 0.01575 0.00344 0.00082 69 9 C 1S -0.00143 -0.00217 0.00156 0.00437 0.00280 70 2S 0.00169 0.00325 -0.00345 -0.00808 -0.00538 71 2PX 0.00993 -0.00582 0.00290 0.00345 0.00441 72 2PY 0.00375 -0.00835 -0.00282 -0.00314 -0.00632 73 2PZ 0.00316 0.00373 -0.00944 -0.00565 0.00256 74 3S 0.00263 0.00542 -0.00724 -0.01029 -0.00641 75 3PX 0.00367 -0.00314 0.00214 0.00117 0.00221 76 3PY 0.00258 -0.00302 -0.00228 -0.00109 -0.00361 77 3PZ 0.00115 0.00205 -0.00365 -0.00312 0.00078 78 4XX 0.00080 -0.00057 -0.00041 0.00005 0.00032 79 4YY -0.00050 0.00072 -0.00025 -0.00024 0.00007 80 4ZZ -0.00035 -0.00030 0.00084 0.00032 -0.00012 81 4XY 0.00018 0.00031 0.00014 0.00018 0.00010 82 4XZ 0.00051 -0.00007 -0.00018 -0.00001 0.00011 83 4YZ -0.00003 -0.00043 0.00024 -0.00001 -0.00019 84 10 H 1S 0.00875 -0.00315 -0.00269 -0.00197 0.00112 85 2S 0.00871 -0.00459 -0.00207 0.00141 0.00287 86 11 H 1S -0.00292 0.00852 -0.00239 -0.00298 0.00156 87 2S -0.00322 0.00744 -0.00166 -0.00037 0.00201 88 12 C 1S 0.00046 0.00045 -0.00142 -0.00011 0.00080 89 2S -0.00115 -0.00095 0.00319 0.00021 -0.00154 90 2PX 0.00022 0.00109 -0.00084 0.00078 0.00059 91 2PY -0.00134 -0.00047 0.00069 -0.00108 -0.00075 92 2PZ -0.00239 -0.00243 0.00808 0.00207 -0.00493 93 3S -0.00201 -0.00264 0.00575 0.00035 -0.00156 94 3PX -0.00032 0.00061 -0.00032 0.00025 0.00007 95 3PY -0.00031 0.00002 -0.00022 -0.00028 -0.00036 96 3PZ -0.00155 -0.00159 0.00556 0.00257 -0.00195 97 4XX 0.00001 0.00010 -0.00023 -0.00004 0.00014 98 4YY 0.00014 -0.00003 -0.00010 0.00013 0.00011 99 4ZZ -0.00005 0.00006 0.00009 -0.00024 -0.00023 100 4XY 0.00004 0.00006 -0.00006 0.00006 0.00001 101 4XZ 0.00025 -0.00022 0.00012 0.00007 0.00011 102 4YZ 0.00019 -0.00019 -0.00016 -0.00006 -0.00017 103 13 H 1S -0.00049 0.00148 -0.00152 -0.00039 0.00062 104 2S -0.00056 0.00239 -0.00248 -0.00038 0.00067 105 14 H 1S 0.00150 -0.00032 -0.00102 0.00039 0.00054 106 2S 0.00252 -0.00043 -0.00202 0.00119 0.00035 107 15 C 1S 0.00000 0.00012 0.00016 -0.00028 0.00002 108 2S 0.00021 -0.00003 -0.00029 0.00103 -0.00011 109 2PX -0.00013 0.00027 -0.00020 0.00035 -0.00013 110 2PY -0.00019 0.00057 -0.00007 -0.00039 0.00014 111 2PZ -0.00036 -0.00046 0.00011 -0.00031 -0.00006 112 3S 0.00015 0.00036 -0.00018 0.00132 -0.00028 113 3PX -0.00010 -0.00012 -0.00009 0.00019 -0.00027 114 3PY 0.00032 0.00002 -0.00014 0.00112 0.00004 115 3PZ -0.00034 0.00026 -0.00009 -0.00033 -0.00009 116 4XX -0.00003 -0.00006 0.00000 -0.00008 0.00002 117 4YY -0.00001 0.00011 0.00000 -0.00008 0.00004 118 4ZZ 0.00000 -0.00009 0.00002 0.00004 -0.00001 119 4XY 0.00001 0.00013 -0.00001 0.00002 0.00003 120 4XZ -0.00006 -0.00013 0.00004 -0.00017 0.00001 121 4YZ -0.00002 0.00003 0.00001 -0.00005 0.00001 122 16 C 1S -0.00041 -0.00117 0.00008 -0.00101 0.00033 123 2S 0.00005 0.00203 -0.00132 0.00281 -0.00076 124 2PX 0.00119 -0.00356 0.00090 -0.00182 0.00168 125 2PY -0.00061 -0.00413 0.00200 -0.00601 0.00200 126 2PZ 0.00069 0.00259 -0.00199 0.00293 0.00008 127 3S 0.00019 0.00247 -0.00286 0.00361 -0.00034 128 3PX 0.00039 -0.00187 0.00072 -0.00210 0.00043 129 3PY -0.00070 -0.00353 0.00204 -0.00414 0.00204 130 3PZ -0.00085 0.00196 0.00003 0.00154 -0.00065 131 4XX 0.00004 0.00014 -0.00003 -0.00001 0.00010 132 4YY -0.00010 -0.00016 0.00001 -0.00029 -0.00009 133 4ZZ 0.00002 -0.00007 0.00015 0.00009 0.00000 134 4XY -0.00016 -0.00007 0.00007 -0.00027 -0.00001 135 4XZ 0.00021 0.00008 -0.00014 0.00044 -0.00005 136 4YZ 0.00014 0.00005 -0.00011 0.00024 -0.00002 137 17 C 1S 0.00001 0.00024 -0.00007 -0.00049 0.00025 138 2S 0.00038 -0.00030 0.00036 0.00107 -0.00040 139 2PX -0.00185 -0.00139 0.00063 -0.00555 0.00105 140 2PY -0.00194 -0.00127 0.00064 -0.00619 0.00130 141 2PZ -0.00083 -0.00119 0.00103 -0.00141 -0.00016 142 3S 0.00004 0.00013 0.00170 0.00208 -0.00116 143 3PX -0.00116 -0.00142 0.00051 -0.00352 0.00100 144 3PY -0.00198 -0.00033 0.00053 -0.00506 0.00053 145 3PZ -0.00133 0.00014 0.00098 -0.00188 -0.00013 146 4XX -0.00004 0.00000 0.00001 -0.00023 0.00008 147 4YY 0.00004 -0.00003 -0.00004 0.00011 -0.00003 148 4ZZ -0.00003 0.00002 -0.00001 0.00004 -0.00003 149 4XY -0.00003 -0.00009 0.00006 -0.00006 0.00001 150 4XZ 0.00005 -0.00017 0.00007 -0.00011 0.00008 151 4YZ -0.00002 -0.00022 0.00012 -0.00026 0.00010 152 18 H 1S -0.00010 0.00061 -0.00012 -0.00018 0.00016 153 2S -0.00040 0.00067 0.00015 -0.00174 0.00049 154 19 H 1S 0.00145 0.00073 -0.00119 0.00289 0.00033 155 2S 0.00205 -0.00068 -0.00045 0.00206 0.00100 156 20 H 1S -0.00034 0.00033 -0.00020 -0.00086 0.00012 157 2S -0.00109 0.00129 -0.00042 -0.00196 0.00006 158 21 H 1S 0.00003 -0.00031 -0.00002 0.00001 -0.00002 159 2S -0.00026 -0.00056 -0.00005 -0.00094 -0.00021 160 22 O 1S -0.00010 -0.00012 -0.00012 0.00001 -0.00003 161 2S 0.00019 0.00034 0.00021 0.00001 -0.00002 162 2PX 0.00054 0.00064 -0.00104 0.00291 -0.00067 163 2PY 0.00013 -0.00028 -0.00017 0.00181 -0.00051 164 2PZ 0.00023 0.00028 -0.00052 0.00036 0.00004 165 3S 0.00037 -0.00003 0.00004 0.00034 0.00034 166 3PX 0.00068 0.00059 -0.00085 0.00291 -0.00055 167 3PY 0.00021 0.00008 -0.00017 0.00170 -0.00056 168 3PZ 0.00038 0.00023 -0.00054 0.00067 0.00006 169 4XX -0.00008 -0.00001 0.00000 -0.00017 0.00001 170 4YY 0.00007 0.00006 -0.00001 0.00018 -0.00003 171 4ZZ 0.00001 0.00002 -0.00001 0.00004 -0.00002 172 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 173 4XZ 0.00000 -0.00004 -0.00001 0.00002 -0.00001 174 4YZ 0.00002 0.00001 -0.00003 0.00010 -0.00002 175 23 O 1S 0.00003 0.00006 0.00031 -0.00002 -0.00011 176 2S -0.00014 -0.00007 -0.00072 0.00003 0.00026 177 2PX -0.00078 -0.00251 -0.00015 -0.00165 -0.00033 178 2PY -0.00034 -0.00328 0.00077 -0.00068 -0.00025 179 2PZ -0.00011 0.00016 0.00000 -0.00042 0.00032 180 3S 0.00104 -0.00018 -0.00078 0.00046 -0.00033 181 3PX -0.00031 -0.00158 -0.00028 -0.00070 -0.00054 182 3PY -0.00043 -0.00191 0.00033 -0.00008 -0.00012 183 3PZ -0.00035 -0.00012 0.00010 -0.00087 0.00035 184 4XX -0.00003 -0.00017 0.00001 -0.00015 0.00008 185 4YY -0.00007 0.00023 -0.00008 0.00016 -0.00002 186 4ZZ -0.00002 -0.00007 0.00004 0.00008 0.00002 187 4XY -0.00005 -0.00003 0.00005 -0.00011 0.00001 188 4XZ 0.00006 0.00017 -0.00004 0.00017 0.00001 189 4YZ 0.00001 0.00014 -0.00002 -0.00003 -0.00001 66 67 68 69 70 66 4YZ 0.00038 67 8 H 1S 0.00237 0.21689 68 2S 0.00162 0.17480 0.16312 69 9 C 1S -0.00238 0.01192 0.01495 2.05093 70 2S 0.00462 -0.02350 -0.02651 -0.05356 0.30675 71 2PX -0.00553 0.02255 0.04427 -0.00106 0.00015 72 2PY 0.00337 -0.02591 -0.05280 0.00216 -0.00247 73 2PZ -0.00344 -0.03151 -0.05872 -0.00197 0.00049 74 3S 0.00422 -0.07034 -0.07134 -0.18821 0.28344 75 3PX -0.00259 0.01991 0.02752 -0.00065 0.00479 76 3PY 0.00160 -0.02243 -0.03188 -0.00084 -0.00408 77 3PZ -0.00156 -0.00897 -0.01736 0.00045 0.00297 78 4XX -0.00011 -0.00226 -0.00258 -0.01720 -0.00155 79 4YY -0.00023 -0.00107 -0.00228 -0.01716 -0.00165 80 4ZZ 0.00017 0.00654 0.00714 -0.01550 -0.00526 81 4XY -0.00017 0.00070 0.00284 -0.00087 0.00221 82 4XZ -0.00025 -0.00328 -0.00149 -0.00108 0.00202 83 4YZ 0.00014 0.00353 0.00143 0.00095 -0.00184 84 10 H 1S -0.00196 -0.01313 -0.00817 -0.05232 0.10153 85 2S -0.00230 -0.01111 -0.00323 -0.00563 0.02059 86 11 H 1S -0.00078 -0.00866 -0.00363 -0.05287 0.10266 87 2S -0.00206 -0.00561 -0.00187 -0.00681 0.02188 88 12 C 1S -0.00079 -0.00735 -0.00920 0.01005 -0.01959 89 2S 0.00142 0.01455 0.01851 -0.01959 0.03093 90 2PX -0.00059 -0.00280 -0.01379 0.00195 -0.00417 91 2PY 0.00048 0.00327 0.01493 -0.00333 0.00747 92 2PZ 0.00547 0.03619 0.05934 -0.06220 0.12851 93 3S 0.00198 0.04866 0.05328 0.00743 0.01043 94 3PX -0.00042 -0.00266 -0.00733 0.00141 -0.00469 95 3PY 0.00015 -0.00061 0.00390 -0.00123 0.00547 96 3PZ 0.00250 0.03681 0.04916 -0.01339 0.04076 97 4XX -0.00012 -0.00079 -0.00199 0.00191 -0.00471 98 4YY -0.00020 -0.00016 0.00001 0.00213 -0.00499 99 4ZZ 0.00026 -0.00012 0.00026 -0.00691 0.01194 100 4XY -0.00001 -0.00031 -0.00110 0.00003 -0.00021 101 4XZ -0.00011 0.00123 0.00178 -0.00016 0.00014 102 4YZ 0.00005 -0.00162 -0.00254 0.00027 -0.00034 103 13 H 1S -0.00075 -0.00710 -0.01833 0.00750 -0.01927 104 2S -0.00054 -0.01348 -0.02634 0.00827 -0.01896 105 14 H 1S -0.00087 -0.00553 -0.01301 0.00849 -0.02092 106 2S -0.00114 -0.01238 -0.01781 0.01082 -0.02314 107 15 C 1S 0.00009 0.00010 0.00086 -0.00054 0.00085 108 2S -0.00009 -0.00067 -0.00313 0.00146 -0.00316 109 2PX -0.00026 -0.00106 -0.00331 0.00051 -0.00143 110 2PY 0.00001 -0.00114 0.00343 -0.00150 0.00258 111 2PZ -0.00032 0.00164 -0.00631 0.00098 -0.00131 112 3S -0.00023 -0.00023 -0.00303 0.00214 -0.00368 113 3PX -0.00030 0.00048 -0.00068 0.00081 -0.00134 114 3PY 0.00004 -0.00044 0.00209 0.00085 -0.00244 115 3PZ -0.00020 -0.00108 -0.00436 0.00014 -0.00061 116 4XX 0.00001 0.00010 0.00030 -0.00012 0.00020 117 4YY 0.00007 -0.00008 -0.00033 -0.00030 0.00069 118 4ZZ -0.00007 0.00007 0.00029 0.00022 -0.00059 119 4XY 0.00000 -0.00028 -0.00021 -0.00006 0.00001 120 4XZ 0.00000 0.00034 -0.00030 -0.00009 0.00026 121 4YZ 0.00002 -0.00008 0.00018 -0.00013 -0.00007 122 16 C 1S 0.00011 0.00351 0.00300 -0.00252 0.00388 123 2S -0.00072 -0.00613 -0.00426 0.00480 -0.00790 124 2PX 0.00182 0.00548 0.01240 -0.00118 0.00214 125 2PY 0.00214 0.01582 0.02177 -0.00742 0.02077 126 2PZ 0.00057 -0.01298 -0.01747 0.00329 -0.00691 127 3S -0.00121 -0.02333 -0.02506 0.00751 -0.01862 128 3PX 0.00128 0.00445 0.00895 -0.00045 0.00999 129 3PY 0.00115 0.01586 0.01980 -0.00620 0.00786 130 3PZ -0.00007 0.00394 0.00221 0.00413 -0.00703 131 4XX 0.00003 -0.00051 -0.00047 -0.00016 -0.00010 132 4YY 0.00002 0.00013 -0.00085 -0.00102 0.00157 133 4ZZ 0.00001 0.00115 0.00170 0.00005 -0.00062 134 4XY -0.00011 0.00029 -0.00036 0.00002 -0.00007 135 4XZ -0.00003 -0.00132 -0.00092 0.00076 -0.00131 136 4YZ -0.00001 -0.00130 -0.00010 0.00019 -0.00037 137 17 C 1S 0.00027 -0.00158 -0.00290 -0.00111 0.00217 138 2S -0.00025 0.00237 0.00462 0.00181 -0.00414 139 2PX 0.00073 0.00434 -0.00488 -0.00636 0.01399 140 2PY 0.00123 0.00430 -0.00196 -0.00869 0.01777 141 2PZ -0.00074 0.00874 0.01591 -0.00054 0.00136 142 3S -0.00048 0.01882 0.02529 0.00590 -0.00783 143 3PX 0.00049 0.00334 -0.00171 -0.00573 0.00704 144 3PY 0.00048 0.00227 -0.00329 -0.00658 0.01730 145 3PZ -0.00017 0.00882 0.00984 -0.00087 0.00302 146 4XX 0.00007 -0.00015 -0.00073 -0.00043 0.00076 147 4YY 0.00002 -0.00027 0.00021 -0.00012 0.00019 148 4ZZ -0.00003 0.00011 0.00003 0.00005 0.00008 149 4XY -0.00008 0.00042 0.00109 0.00013 -0.00013 150 4XZ 0.00009 0.00054 0.00106 -0.00020 0.00039 151 4YZ 0.00009 0.00109 0.00139 -0.00017 0.00072 152 18 H 1S 0.00014 -0.00109 -0.00100 -0.00114 0.00218 153 2S 0.00043 -0.00069 -0.00061 -0.00344 0.00717 154 19 H 1S 0.00043 -0.00755 -0.00513 0.00421 -0.00921 155 2S 0.00066 -0.00284 0.00157 0.00015 -0.00447 156 20 H 1S 0.00021 -0.00200 -0.00900 -0.00055 0.00176 157 2S 0.00013 -0.00474 -0.01453 -0.00210 0.00548 158 21 H 1S 0.00004 0.00047 0.00154 0.00010 0.00011 159 2S -0.00022 0.00052 0.00166 -0.00052 0.00168 160 22 O 1S -0.00009 0.00034 0.00124 0.00015 0.00042 161 2S 0.00022 -0.00088 -0.00302 -0.00021 -0.00070 162 2PX -0.00061 -0.00569 0.00002 0.00361 -0.00759 163 2PY -0.00113 0.00065 0.00815 0.00393 -0.00729 164 2PZ 0.00053 -0.00349 -0.00103 -0.00083 -0.00074 165 3S 0.00019 -0.00296 -0.00582 -0.00063 -0.00499 166 3PX -0.00053 -0.00487 0.00050 0.00369 -0.00831 167 3PY -0.00088 0.00011 0.00565 0.00366 -0.00588 168 3PZ 0.00043 -0.00390 -0.00233 -0.00033 -0.00159 169 4XX -0.00001 0.00005 -0.00007 -0.00004 0.00041 170 4YY -0.00002 -0.00010 0.00025 0.00027 -0.00037 171 4ZZ 0.00003 0.00003 -0.00002 0.00008 0.00010 172 4XY -0.00003 -0.00001 0.00015 0.00001 0.00003 173 4XZ 0.00000 0.00004 0.00035 0.00000 -0.00006 174 4YZ -0.00002 -0.00015 -0.00003 0.00015 -0.00024 175 23 O 1S -0.00009 0.00125 -0.00309 0.00044 -0.00157 176 2S 0.00028 -0.00261 0.00678 -0.00137 0.00300 177 2PX -0.00019 0.00185 -0.00161 -0.00003 0.00152 178 2PY -0.00102 0.00526 0.00002 0.00296 -0.01008 179 2PZ 0.00006 -0.00239 0.01304 -0.00165 -0.00188 180 3S 0.00071 -0.00517 0.01142 -0.00054 0.01055 181 3PX -0.00031 -0.00062 -0.00427 0.00059 0.00081 182 3PY -0.00084 0.00311 -0.00016 0.00206 -0.00959 183 3PZ -0.00010 -0.00103 0.00824 -0.00172 -0.00105 184 4XX 0.00003 0.00014 0.00015 -0.00034 -0.00011 185 4YY -0.00009 -0.00048 -0.00078 0.00012 -0.00090 186 4ZZ 0.00001 0.00063 -0.00041 -0.00010 -0.00042 187 4XY -0.00005 0.00032 -0.00008 -0.00013 -0.00010 188 4XZ -0.00001 -0.00055 -0.00024 0.00005 -0.00045 189 4YZ 0.00002 -0.00034 -0.00006 -0.00009 0.00065 71 72 73 74 75 71 2PX 0.40015 72 2PY 0.00826 0.39946 73 2PZ 0.00398 -0.00273 0.38112 74 3S -0.02951 0.02739 -0.00449 0.31660 75 3PX 0.17903 -0.00273 0.00166 -0.01441 0.08364 76 3PY -0.00023 0.18488 -0.00135 0.01343 -0.00470 77 3PZ 0.00087 -0.00883 0.17478 -0.00454 0.00054 78 4XX 0.01441 0.00941 0.01006 -0.00144 0.00604 79 4YY -0.01103 -0.01424 0.00838 0.00061 -0.00441 80 4ZZ -0.00028 0.00118 -0.01525 -0.00513 -0.00025 81 4XY 0.00893 -0.01148 0.00052 0.00055 0.00403 82 4XZ 0.01458 0.00121 0.00053 0.00172 0.00671 83 4YZ 0.00100 0.01373 -0.00047 -0.00145 0.00022 84 10 H 1S 0.24609 0.05698 0.09045 0.07881 0.11026 85 2S 0.22660 0.05727 0.07746 -0.00345 0.09887 86 11 H 1S -0.06953 -0.24469 0.08048 0.08698 -0.02495 87 2S -0.06412 -0.21796 0.06587 0.00977 -0.02282 88 12 C 1S 0.00195 -0.00333 0.06220 0.00743 0.00141 89 2S -0.00417 0.00747 -0.12851 0.01043 -0.00469 90 2PX 0.00448 -0.00518 -0.00034 -0.00172 -0.00656 91 2PY -0.00518 0.00232 -0.00260 0.00699 0.00256 92 2PZ 0.00034 0.00260 -0.31517 0.12405 0.00427 93 3S -0.00172 0.00699 -0.12405 -0.02347 -0.00286 94 3PX -0.00656 0.00256 -0.00427 -0.00286 -0.00628 95 3PY 0.00001 -0.00955 0.00030 0.00318 0.00269 96 3PZ 0.00993 -0.01499 -0.14739 0.02728 0.00691 97 4XX 0.00005 -0.00084 0.00779 -0.00345 -0.00062 98 4YY 0.00084 0.00014 0.00739 -0.00733 0.00072 99 4ZZ 0.00006 -0.00050 -0.00832 0.01334 0.00028 100 4XY -0.00033 0.00040 -0.00087 0.00019 -0.00054 101 4XZ 0.01102 0.00058 0.00013 0.00030 0.00516 102 4YZ 0.00061 0.01106 0.00012 -0.00013 -0.00008 103 13 H 1S -0.02138 -0.00768 0.02963 -0.02029 -0.01669 104 2S -0.03578 -0.02007 0.05420 -0.01040 -0.02286 105 14 H 1S 0.00813 0.02233 0.02680 -0.03329 0.00087 106 2S 0.01879 0.03249 0.05106 -0.03855 0.00801 107 15 C 1S -0.00008 0.00145 0.00079 0.00408 -0.00031 108 2S 0.00042 -0.00494 -0.00162 -0.01164 0.00058 109 2PX -0.00197 -0.00241 -0.00040 -0.00015 -0.00483 110 2PY 0.00053 0.00379 0.00213 0.01698 -0.00192 111 2PZ -0.00262 -0.00601 -0.00249 -0.00749 0.00000 112 3S 0.00090 -0.00726 -0.00446 -0.01288 0.00071 113 3PX 0.00105 -0.00148 -0.00002 -0.00580 0.00192 114 3PY 0.00502 -0.00254 0.00088 -0.00460 0.00325 115 3PZ -0.00317 -0.00593 -0.00186 0.00563 -0.00148 116 4XX 0.00029 0.00015 0.00007 -0.00024 0.00077 117 4YY -0.00026 0.00092 -0.00011 0.00219 -0.00111 118 4ZZ 0.00003 -0.00083 0.00006 -0.00108 0.00035 119 4XY -0.00048 0.00004 0.00004 0.00198 -0.00125 120 4XZ 0.00009 -0.00002 -0.00008 -0.00025 0.00107 121 4YZ -0.00022 -0.00021 -0.00007 0.00194 0.00010 122 16 C 1S 0.00374 0.00833 0.00134 0.01272 0.00322 123 2S -0.00642 -0.01838 -0.00289 -0.02731 -0.00394 124 2PX -0.00897 0.00752 -0.00437 0.01480 -0.01192 125 2PY 0.00451 0.02875 0.00193 0.02701 0.00522 126 2PZ -0.00858 -0.01257 -0.00484 -0.02355 -0.00968 127 3S -0.02679 -0.03651 -0.00836 -0.03284 -0.01052 128 3PX -0.00720 0.01893 -0.00286 0.01681 -0.00719 129 3PY 0.00121 0.01116 -0.00189 0.01695 0.00266 130 3PZ -0.01032 -0.02235 -0.00382 -0.01115 -0.00539 131 4XX -0.00031 -0.00063 -0.00044 0.00097 -0.00151 132 4YY 0.00053 0.00369 0.00007 0.00053 0.00164 133 4ZZ 0.00026 -0.00094 -0.00025 0.00010 0.00010 134 4XY -0.00085 0.00012 -0.00013 0.00241 0.00008 135 4XZ -0.00048 -0.00182 0.00009 -0.00406 -0.00020 136 4YZ 0.00053 -0.00065 0.00021 -0.00252 0.00096 137 17 C 1S -0.00247 0.00250 -0.00146 0.00506 -0.00228 138 2S 0.00326 -0.00432 0.00201 -0.00646 0.00320 139 2PX -0.01052 0.01474 -0.00442 0.04806 -0.01129 140 2PY -0.01050 0.02088 -0.00592 0.06640 -0.01256 141 2PZ 0.00034 -0.00079 0.00077 0.01066 0.00324 142 3S 0.01729 -0.01472 0.00700 -0.02350 0.01200 143 3PX -0.00538 0.00955 -0.00872 0.03324 -0.00580 144 3PY -0.01183 0.01932 -0.00217 0.04974 -0.01093 145 3PZ -0.00358 -0.00355 0.00163 0.01821 -0.00281 146 4XX -0.00080 0.00081 -0.00015 0.00260 -0.00076 147 4YY 0.00014 0.00068 -0.00028 -0.00132 0.00021 148 4ZZ -0.00027 -0.00046 -0.00026 -0.00051 0.00002 149 4XY -0.00001 0.00001 0.00030 -0.00190 0.00045 150 4XZ -0.00017 0.00086 -0.00029 0.00113 -0.00033 151 4YZ 0.00008 0.00117 0.00033 0.00093 0.00008 152 18 H 1S -0.00208 0.00313 -0.00017 0.01395 -0.00684 153 2S -0.00672 0.01062 0.00033 0.03204 -0.01308 154 19 H 1S -0.00493 -0.01301 -0.00258 -0.02192 -0.01039 155 2S 0.01332 0.00105 0.00321 -0.01601 -0.00217 156 20 H 1S -0.00333 0.00018 0.00125 0.00835 -0.00378 157 2S -0.01127 0.00031 0.00297 0.02173 -0.00922 158 21 H 1S 0.00255 -0.00003 0.00019 -0.00592 0.00587 159 2S 0.00161 0.00246 0.00261 -0.00469 0.00808 160 22 O 1S 0.00059 0.00037 0.00041 -0.00489 0.00039 161 2S -0.00108 -0.00066 -0.00025 0.01225 -0.00091 162 2PX 0.00525 -0.00807 0.00167 -0.03073 0.00183 163 2PY 0.00520 -0.00858 0.00459 -0.03590 0.00687 164 2PZ -0.00214 0.00008 -0.00242 0.01186 -0.00425 165 3S -0.00339 -0.00698 -0.00506 0.01359 -0.00147 166 3PX 0.00447 -0.00906 0.00125 -0.03047 0.00229 167 3PY 0.00518 -0.00780 0.00547 -0.02873 0.00617 168 3PZ -0.00125 -0.00074 -0.00191 0.00689 -0.00280 169 4XX -0.00005 0.00041 0.00037 0.00074 -0.00006 170 4YY 0.00048 -0.00026 0.00051 -0.00159 0.00035 171 4ZZ 0.00014 0.00004 0.00005 0.00021 -0.00005 172 4XY -0.00009 -0.00002 0.00014 -0.00053 -0.00008 173 4XZ 0.00009 0.00011 -0.00004 -0.00006 -0.00010 174 4YZ 0.00011 -0.00029 0.00001 -0.00152 0.00013 175 23 O 1S -0.00111 -0.00371 -0.00109 -0.00155 0.00071 176 2S 0.00124 0.00679 0.00234 -0.00300 -0.00098 177 2PX 0.00841 -0.00340 0.00211 -0.03275 0.03341 178 2PY -0.00048 -0.01532 -0.00093 -0.01343 0.01572 179 2PZ -0.00205 0.00018 0.00206 0.03549 -0.00288 180 3S 0.01185 0.02855 0.00687 0.01108 0.00007 181 3PX 0.00828 -0.00060 0.00217 -0.02359 0.02472 182 3PY -0.00167 -0.01531 0.00032 -0.01575 0.01213 183 3PZ -0.00237 -0.00127 0.00053 0.02546 -0.00169 184 4XX -0.00070 -0.00008 0.00015 -0.00033 0.00031 185 4YY -0.00081 -0.00191 -0.00015 -0.00072 -0.00058 186 4ZZ -0.00036 -0.00058 -0.00020 -0.00274 0.00001 187 4XY -0.00006 -0.00037 -0.00003 0.00093 0.00010 188 4XZ -0.00042 -0.00045 -0.00006 0.00078 -0.00133 189 4YZ 0.00007 0.00087 0.00031 0.00088 -0.00047 76 77 78 79 80 76 3PY 0.08894 77 3PZ -0.00399 0.08740 78 4XX 0.00411 0.00421 0.00156 79 4YY -0.00655 0.00340 -0.00066 0.00161 80 4ZZ 0.00060 -0.00600 -0.00029 -0.00038 0.00123 81 4XY -0.00512 0.00077 -0.00001 0.00012 -0.00003 82 4XZ 0.00046 0.00034 0.00052 -0.00036 -0.00016 83 4YZ 0.00648 -0.00089 0.00031 -0.00053 0.00020 84 10 H 1S 0.02310 0.04111 0.01314 -0.00783 -0.00511 85 2S 0.02448 0.03435 0.01364 -0.00873 -0.00338 86 11 H 1S -0.11388 0.04155 -0.00705 0.01312 -0.00578 87 2S -0.09997 0.03170 -0.00742 0.01314 -0.00444 88 12 C 1S -0.00123 0.01339 0.00191 0.00213 -0.00691 89 2S 0.00547 -0.04076 -0.00471 -0.00499 0.01194 90 2PX 0.00001 -0.00993 0.00005 0.00084 0.00006 91 2PY -0.00955 0.01499 -0.00084 0.00014 -0.00050 92 2PZ -0.00030 -0.14739 -0.00779 -0.00739 0.00832 93 3S 0.00318 -0.02728 -0.00345 -0.00733 0.01334 94 3PX 0.00269 -0.00691 -0.00062 0.00072 0.00028 95 3PY -0.00936 0.00758 -0.00042 0.00053 -0.00060 96 3PZ -0.00758 -0.06679 -0.00364 -0.00364 0.00464 97 4XX -0.00042 0.00364 0.00014 0.00031 -0.00023 98 4YY 0.00053 0.00364 0.00031 0.00003 -0.00009 99 4ZZ -0.00060 -0.00464 -0.00023 -0.00009 -0.00007 100 4XY 0.00054 -0.00122 -0.00004 0.00002 0.00008 101 4XZ 0.00002 -0.00018 0.00041 -0.00030 -0.00007 102 4YZ 0.00558 -0.00026 0.00029 -0.00041 0.00008 103 13 H 1S -0.00205 0.01691 -0.00097 0.00168 0.00191 104 2S -0.00787 0.02234 -0.00103 0.00396 -0.00144 105 14 H 1S 0.01771 0.01206 0.00160 -0.00159 0.00270 106 2S 0.02212 0.01847 0.00324 -0.00110 -0.00044 107 15 C 1S 0.00122 0.00091 0.00011 -0.00031 0.00000 108 2S -0.00217 -0.00357 -0.00036 0.00073 -0.00023 109 2PX -0.00060 -0.00067 -0.00016 0.00043 -0.00010 110 2PY 0.00153 0.00550 0.00065 -0.00097 0.00021 111 2PZ -0.00584 -0.00294 -0.00087 0.00138 -0.00013 112 3S -0.00265 -0.00542 -0.00076 0.00106 -0.00024 113 3PX 0.00013 -0.00114 -0.00051 0.00064 -0.00019 114 3PY -0.00042 -0.00044 0.00032 -0.00011 -0.00020 115 3PZ -0.00172 -0.00378 -0.00110 0.00129 -0.00032 116 4XX -0.00010 0.00011 -0.00001 -0.00003 0.00001 117 4YY -0.00009 0.00031 0.00017 -0.00020 0.00009 118 4ZZ 0.00010 -0.00016 -0.00011 0.00015 -0.00006 119 4XY 0.00010 0.00035 0.00008 -0.00006 0.00001 120 4XZ -0.00042 -0.00011 -0.00009 0.00010 -0.00003 121 4YZ 0.00061 -0.00048 -0.00009 0.00004 -0.00004 122 16 C 1S 0.00698 0.00303 0.00050 -0.00136 0.00003 123 2S -0.01247 -0.00508 -0.00107 0.00219 -0.00022 124 2PX 0.00749 0.00327 0.00251 -0.00482 0.00169 125 2PY 0.00066 0.01966 0.00457 -0.00744 0.00284 126 2PZ -0.00632 -0.00941 -0.00135 0.00215 -0.00071 127 3S -0.01725 -0.01615 -0.00270 0.00463 -0.00125 128 3PX 0.00773 0.00600 0.00178 -0.00364 0.00131 129 3PY -0.00040 0.01069 0.00276 -0.00475 0.00209 130 3PZ -0.00820 -0.00503 -0.00257 0.00286 -0.00033 131 4XX -0.00054 0.00021 0.00012 -0.00012 0.00008 132 4YY 0.00120 -0.00009 -0.00011 0.00008 -0.00006 133 4ZZ 0.00021 -0.00016 0.00000 -0.00005 0.00005 134 4XY 0.00067 -0.00049 -0.00026 0.00026 -0.00009 135 4XZ -0.00018 -0.00080 -0.00005 0.00012 -0.00007 136 4YZ -0.00016 0.00030 0.00006 -0.00002 -0.00005 137 17 C 1S 0.00016 -0.00059 -0.00016 -0.00015 0.00001 138 2S 0.00019 -0.00054 0.00035 0.00025 -0.00008 139 2PX -0.00111 0.00525 0.00004 -0.00074 0.00048 140 2PY 0.00533 0.00025 0.00044 -0.00239 0.00133 141 2PZ -0.00062 0.00521 0.00031 -0.00105 0.00075 142 3S -0.00234 0.00615 -0.00020 0.00063 -0.00002 143 3PX 0.00066 -0.00081 0.00019 -0.00096 0.00066 144 3PY 0.00345 0.00337 -0.00017 -0.00100 0.00067 145 3PZ -0.00167 0.00512 -0.00081 0.00021 0.00047 146 4XX 0.00021 0.00006 0.00003 -0.00007 0.00001 147 4YY 0.00064 -0.00024 -0.00002 -0.00006 0.00003 148 4ZZ -0.00060 -0.00012 -0.00003 0.00007 -0.00001 149 4XY -0.00029 0.00101 0.00006 -0.00009 0.00005 150 4XZ 0.00053 0.00020 0.00018 -0.00034 0.00013 151 4YZ 0.00002 0.00104 0.00023 -0.00035 0.00013 152 18 H 1S 0.00034 0.00267 0.00070 -0.00083 0.00030 153 2S 0.00214 0.00669 0.00139 -0.00196 0.00080 154 19 H 1S -0.00374 -0.00556 0.00030 -0.00003 0.00008 155 2S 0.00226 0.00098 0.00254 -0.00259 0.00051 156 20 H 1S -0.00247 0.00017 -0.00040 0.00117 -0.00054 157 2S -0.00375 0.00075 -0.00129 0.00199 -0.00065 158 21 H 1S -0.00051 -0.00053 -0.00019 0.00010 -0.00005 159 2S 0.00073 0.00162 -0.00057 0.00038 -0.00008 160 22 O 1S -0.00124 0.00170 0.00011 -0.00013 0.00003 161 2S 0.00373 -0.00436 -0.00034 0.00034 -0.00012 162 2PX 0.00085 -0.00401 -0.00073 0.00118 -0.00025 163 2PY -0.00294 0.00522 -0.00047 0.00105 -0.00047 164 2PZ 0.00707 -0.00814 -0.00049 0.00003 -0.00019 165 3S 0.00142 -0.00753 -0.00058 0.00070 -0.00016 166 3PX -0.00030 -0.00307 -0.00052 0.00099 -0.00025 167 3PY -0.00212 0.00357 -0.00048 0.00108 -0.00051 168 3PZ 0.00480 -0.00664 -0.00030 0.00013 -0.00027 169 4XX -0.00005 0.00043 -0.00004 0.00003 0.00000 170 4YY 0.00004 0.00025 0.00005 0.00000 -0.00003 171 4ZZ 0.00025 -0.00046 -0.00003 0.00003 -0.00003 172 4XY -0.00008 0.00030 0.00001 -0.00001 0.00001 173 4XZ 0.00024 -0.00008 0.00001 -0.00005 0.00003 174 4YZ -0.00009 0.00002 -0.00004 0.00007 -0.00004 175 23 O 1S -0.00042 -0.00367 -0.00048 0.00051 -0.00008 176 2S -0.00191 0.00816 0.00113 -0.00101 0.00029 177 2PX -0.00615 -0.00409 -0.00235 0.00241 -0.00108 178 2PY 0.00447 -0.01166 -0.00363 0.00386 -0.00161 179 2PZ 0.01304 0.00111 -0.00057 -0.00036 -0.00047 180 3S 0.01174 0.01352 0.00269 -0.00312 0.00022 181 3PX -0.00191 -0.00476 -0.00196 0.00227 -0.00116 182 3PY -0.00004 -0.00814 -0.00273 0.00320 -0.00123 183 3PZ 0.00761 0.00040 -0.00060 -0.00004 -0.00027 184 4XX -0.00005 0.00009 -0.00001 -0.00004 0.00002 185 4YY -0.00083 -0.00053 -0.00019 0.00032 -0.00008 186 4ZZ -0.00091 -0.00032 0.00003 0.00003 0.00004 187 4XY 0.00011 -0.00013 -0.00010 0.00010 -0.00002 188 4XZ 0.00027 -0.00010 0.00003 0.00000 -0.00001 189 4YZ -0.00015 0.00069 0.00016 -0.00017 0.00006 81 82 83 84 85 81 4XY 0.00065 82 4XZ 0.00032 0.00095 83 4YZ -0.00040 -0.00001 0.00089 84 10 H 1S 0.00470 0.01047 0.00170 0.21677 85 2S 0.00364 0.00946 0.00232 0.17930 0.17241 86 11 H 1S 0.00626 -0.00220 -0.00990 -0.02461 -0.05553 87 2S 0.00503 -0.00252 -0.00889 -0.05111 -0.06291 88 12 C 1S 0.00003 0.00016 -0.00027 0.00750 0.00827 89 2S -0.00021 -0.00014 0.00034 -0.01927 -0.01896 90 2PX -0.00033 -0.01102 -0.00061 -0.02138 -0.03578 91 2PY 0.00040 -0.00058 -0.01106 -0.00768 -0.02007 92 2PZ 0.00087 0.00013 0.00012 -0.02963 -0.05420 93 3S 0.00019 -0.00030 0.00013 -0.02029 -0.01040 94 3PX -0.00054 -0.00516 0.00008 -0.01669 -0.02286 95 3PY 0.00054 -0.00002 -0.00558 -0.00205 -0.00787 96 3PZ 0.00122 -0.00018 -0.00026 -0.01691 -0.02234 97 4XX -0.00004 -0.00041 -0.00029 -0.00097 -0.00103 98 4YY 0.00002 0.00030 0.00041 0.00168 0.00396 99 4ZZ 0.00008 0.00007 -0.00008 0.00191 -0.00144 100 4XY -0.00005 -0.00025 0.00033 -0.00076 -0.00070 101 4XZ 0.00025 0.00079 0.00011 0.00760 0.00746 102 4YZ -0.00033 0.00011 0.00073 0.00208 0.00259 103 13 H 1S -0.00076 -0.00760 -0.00208 -0.02802 -0.03300 104 2S -0.00070 -0.00746 -0.00259 -0.03300 -0.03951 105 14 H 1S -0.00077 0.00233 0.00756 0.01642 0.03288 106 2S -0.00066 0.00265 0.00705 0.02854 0.04383 107 15 C 1S -0.00012 0.00000 -0.00001 0.00065 0.00001 108 2S 0.00023 0.00009 0.00000 -0.00191 0.00066 109 2PX 0.00011 -0.00009 -0.00004 -0.00138 0.00251 110 2PY -0.00023 -0.00020 0.00000 0.00270 0.00041 111 2PZ 0.00014 -0.00001 -0.00032 -0.00507 -0.00586 112 3S 0.00033 0.00014 0.00002 -0.00318 -0.00051 113 3PX 0.00010 0.00010 0.00001 -0.00103 -0.00150 114 3PY 0.00014 -0.00003 -0.00003 0.00186 0.00212 115 3PZ 0.00001 0.00000 -0.00037 -0.00537 -0.00797 116 4XX -0.00002 0.00002 0.00001 0.00012 -0.00048 117 4YY -0.00003 -0.00004 0.00000 0.00052 0.00096 118 4ZZ 0.00003 0.00001 -0.00001 -0.00043 -0.00048 119 4XY -0.00001 -0.00004 -0.00001 0.00003 0.00060 120 4XZ -0.00001 0.00003 0.00000 -0.00021 -0.00118 121 4YZ -0.00003 0.00001 -0.00002 -0.00038 -0.00090 122 16 C 1S -0.00042 0.00008 0.00038 0.00527 0.00154 123 2S 0.00107 -0.00035 -0.00071 -0.00989 -0.00350 124 2PX 0.00008 -0.00084 0.00003 0.00529 0.01675 125 2PY -0.00081 -0.00036 0.00066 0.02034 0.01467 126 2PZ 0.00036 0.00022 -0.00040 -0.00878 -0.00001 127 3S 0.00062 -0.00098 -0.00136 -0.03048 -0.02129 128 3PX -0.00031 -0.00062 0.00051 0.00562 0.00795 129 3PY -0.00061 -0.00028 0.00007 0.00988 0.00873 130 3PZ 0.00055 -0.00030 -0.00068 -0.01592 -0.01604 131 4XX 0.00001 -0.00002 -0.00004 0.00013 0.00120 132 4YY -0.00013 0.00010 0.00012 0.00064 -0.00125 133 4ZZ 0.00004 -0.00003 -0.00001 -0.00016 0.00008 134 4XY -0.00010 0.00002 0.00001 -0.00112 -0.00224 135 4XZ 0.00011 -0.00001 -0.00007 -0.00061 0.00075 136 4YZ 0.00005 0.00003 -0.00003 0.00028 0.00041 137 17 C 1S -0.00023 -0.00005 0.00002 -0.00089 -0.00225 138 2S 0.00039 0.00009 0.00012 0.00093 0.00354 139 2PX -0.00103 -0.00021 0.00053 -0.00171 -0.00986 140 2PY -0.00156 -0.00041 0.00015 0.00030 -0.01052 141 2PZ 0.00014 -0.00071 -0.00039 -0.00055 -0.00519 142 3S 0.00133 0.00091 0.00068 0.00694 0.00815 143 3PX -0.00086 -0.00004 -0.00011 -0.00150 -0.00609 144 3PY -0.00122 -0.00033 0.00054 -0.00101 -0.01119 145 3PZ -0.00003 -0.00057 -0.00060 -0.00437 -0.01101 146 4XX -0.00007 -0.00001 0.00004 -0.00001 -0.00021 147 4YY -0.00001 0.00002 -0.00007 0.00022 0.00037 148 4ZZ 0.00003 -0.00003 0.00001 -0.00037 -0.00044 149 4XY 0.00002 0.00000 0.00000 0.00021 0.00034 150 4XZ -0.00001 -0.00007 -0.00001 0.00054 0.00087 151 4YZ -0.00002 -0.00005 0.00004 0.00092 0.00096 152 18 H 1S -0.00015 -0.00026 0.00000 0.00165 0.00413 153 2S -0.00051 -0.00047 0.00004 0.00327 0.00566 154 19 H 1S 0.00093 -0.00025 -0.00049 -0.00266 0.01259 155 2S 0.00077 0.00041 0.00004 0.01601 0.03128 156 20 H 1S -0.00018 0.00017 0.00033 -0.00222 -0.00346 157 2S -0.00048 -0.00043 -0.00003 -0.00825 -0.01426 158 21 H 1S 0.00000 0.00018 0.00003 0.00038 -0.00304 159 2S -0.00012 0.00031 0.00004 0.00004 -0.00684 160 22 O 1S 0.00006 0.00003 0.00017 0.00093 0.00142 161 2S -0.00013 0.00002 -0.00034 -0.00183 -0.00309 162 2PX 0.00038 0.00034 -0.00016 -0.00091 0.00475 163 2PY 0.00064 0.00013 0.00025 -0.00018 0.00321 164 2PZ -0.00020 0.00009 -0.00005 -0.00170 -0.00049 165 3S -0.00016 -0.00041 -0.00126 -0.00731 -0.00847 166 3PX 0.00046 0.00017 -0.00030 -0.00141 0.00447 167 3PY 0.00058 0.00025 0.00023 0.00047 0.00269 168 3PZ -0.00013 0.00005 -0.00013 -0.00154 -0.00017 169 4XX -0.00002 0.00004 0.00003 0.00013 -0.00029 170 4YY 0.00004 0.00003 0.00004 0.00042 0.00082 171 4ZZ 0.00001 0.00003 0.00002 0.00010 0.00013 172 4XY 0.00001 -0.00001 0.00001 0.00006 0.00020 173 4XZ -0.00001 -0.00001 -0.00001 0.00006 0.00020 174 4YZ 0.00002 0.00001 0.00002 -0.00007 0.00013 175 23 O 1S 0.00004 0.00009 -0.00014 -0.00258 -0.00236 176 2S 0.00001 -0.00023 0.00024 0.00478 0.00442 177 2PX 0.00013 0.00117 0.00008 -0.00315 -0.02458 178 2PY 0.00019 0.00050 -0.00018 -0.01275 -0.02354 179 2PZ -0.00045 -0.00027 -0.00002 -0.00189 -0.00793 180 3S -0.00008 -0.00005 0.00112 0.01925 0.01853 181 3PX 0.00011 0.00101 0.00018 -0.00138 -0.01707 182 3PY 0.00015 0.00031 -0.00027 -0.01150 -0.01922 183 3PZ -0.00037 -0.00016 -0.00008 -0.00251 -0.00761 184 4XX -0.00003 -0.00001 -0.00001 -0.00038 -0.00064 185 4YY 0.00002 -0.00002 -0.00006 -0.00134 -0.00120 186 4ZZ 0.00002 -0.00002 -0.00001 -0.00040 0.00027 187 4XY -0.00002 0.00002 -0.00001 -0.00033 -0.00069 188 4XZ 0.00000 -0.00003 -0.00002 -0.00017 0.00077 189 4YZ -0.00001 -0.00002 0.00001 0.00065 0.00086 86 87 88 89 90 86 11 H 1S 0.21519 87 2S 0.17214 0.15964 88 12 C 1S 0.00849 0.01082 2.05093 89 2S -0.02092 -0.02314 -0.05356 0.30675 90 2PX 0.00813 0.01879 -0.00106 0.00015 0.40015 91 2PY 0.02233 0.03249 0.00216 -0.00247 0.00826 92 2PZ -0.02680 -0.05106 0.00197 -0.00049 -0.00398 93 3S -0.03329 -0.03855 -0.18821 0.28344 -0.02951 94 3PX 0.00087 0.00801 -0.00065 0.00479 0.17903 95 3PY 0.01771 0.02212 -0.00084 -0.00408 -0.00023 96 3PZ -0.01206 -0.01847 -0.00045 -0.00297 -0.00087 97 4XX 0.00160 0.00324 -0.01720 -0.00155 0.01441 98 4YY -0.00159 -0.00110 -0.01716 -0.00165 -0.01103 99 4ZZ 0.00270 -0.00044 -0.01550 -0.00526 -0.00028 100 4XY -0.00077 -0.00066 -0.00087 0.00221 0.00893 101 4XZ -0.00233 -0.00265 0.00108 -0.00202 -0.01458 102 4YZ -0.00756 -0.00705 -0.00095 0.00184 -0.00100 103 13 H 1S 0.01642 0.02854 -0.05232 0.10153 0.24609 104 2S 0.03288 0.04383 -0.00563 0.02059 0.22660 105 14 H 1S -0.03097 -0.03287 -0.05287 0.10266 -0.06953 106 2S -0.03287 -0.03048 -0.00681 0.02188 -0.06412 107 15 C 1S -0.00085 -0.00217 -0.00054 0.00085 -0.00008 108 2S 0.00272 0.00712 0.00146 -0.00316 0.00042 109 2PX 0.00156 0.00119 0.00051 -0.00143 -0.00197 110 2PY -0.00323 -0.00980 -0.00150 0.00258 0.00053 111 2PZ 0.00622 0.00907 -0.00098 0.00131 0.00262 112 3S 0.00387 0.00947 0.00214 -0.00368 0.00090 113 3PX 0.00187 0.00585 0.00081 -0.00134 0.00105 114 3PY 0.00004 0.00267 0.00085 -0.00244 0.00502 115 3PZ 0.00696 0.01009 -0.00014 0.00061 0.00317 116 4XX -0.00005 0.00007 -0.00012 0.00020 0.00029 117 4YY -0.00081 -0.00244 -0.00030 0.00069 -0.00026 118 4ZZ 0.00063 0.00160 0.00022 -0.00059 0.00003 119 4XY -0.00022 -0.00119 -0.00006 0.00001 -0.00048 120 4XZ 0.00038 0.00057 0.00009 -0.00026 -0.00009 121 4YZ 0.00036 0.00069 0.00013 0.00007 0.00022 122 16 C 1S -0.00569 -0.00774 -0.00111 0.00217 -0.00247 123 2S 0.01142 0.01692 0.00181 -0.00414 0.00326 124 2PX -0.01420 -0.03320 -0.00636 0.01399 -0.01052 125 2PY -0.02670 -0.06151 -0.00869 0.01777 -0.01050 126 2PZ 0.00982 0.01884 0.00054 -0.00136 -0.00034 127 3S 0.02483 0.03965 0.00590 -0.00783 0.01729 128 3PX -0.01523 -0.03098 -0.00573 0.00704 -0.00538 129 3PY -0.01504 -0.03713 -0.00658 0.01730 -0.01183 130 3PZ 0.01742 0.02693 0.00087 -0.00302 0.00358 131 4XX -0.00012 -0.00138 -0.00043 0.00076 -0.00080 132 4YY -0.00108 -0.00019 -0.00012 0.00019 0.00014 133 4ZZ 0.00009 0.00024 0.00005 0.00008 -0.00027 134 4XY 0.00077 0.00156 0.00013 -0.00013 -0.00001 135 4XZ 0.00087 0.00221 0.00020 -0.00039 0.00017 136 4YZ 0.00011 0.00081 0.00017 -0.00072 -0.00008 137 17 C 1S -0.00017 -0.00101 -0.00252 0.00388 0.00374 138 2S -0.00010 0.00165 0.00480 -0.00790 -0.00642 139 2PX -0.00462 -0.02402 -0.00118 0.00214 -0.00897 140 2PY -0.00824 -0.02949 -0.00742 0.02077 0.00451 141 2PZ -0.00090 -0.00627 -0.00329 0.00691 0.00858 142 3S 0.00309 0.00911 0.00751 -0.01862 -0.02679 143 3PX -0.00481 -0.01616 -0.00045 0.00999 -0.00720 144 3PY -0.00533 -0.02228 -0.00620 0.00786 0.00121 145 3PZ 0.00560 0.00152 -0.00413 0.00703 0.01032 146 4XX -0.00032 -0.00144 -0.00016 -0.00010 -0.00031 147 4YY -0.00021 0.00068 -0.00102 0.00157 0.00053 148 4ZZ 0.00033 0.00028 0.00005 -0.00062 0.00026 149 4XY -0.00034 -0.00062 0.00002 -0.00007 -0.00085 150 4XZ -0.00108 -0.00220 -0.00076 0.00131 0.00048 151 4YZ -0.00129 -0.00305 -0.00019 0.00037 -0.00053 152 18 H 1S -0.00321 -0.01108 -0.00114 0.00218 -0.00208 153 2S -0.00781 -0.02543 -0.00344 0.00717 -0.00672 154 19 H 1S 0.00330 0.00435 -0.00055 0.00176 -0.00333 155 2S -0.00996 -0.01571 -0.00210 0.00548 -0.01127 156 20 H 1S 0.00274 0.00043 0.00421 -0.00921 -0.00493 157 2S 0.00830 0.00474 0.00015 -0.00447 0.01332 158 21 H 1S 0.00041 0.00364 0.00010 0.00011 0.00255 159 2S 0.00112 0.00547 -0.00052 0.00168 0.00161 160 22 O 1S -0.00084 -0.00168 0.00044 -0.00157 -0.00111 161 2S 0.00221 0.00459 -0.00137 0.00300 0.00124 162 2PX 0.00468 0.02097 -0.00003 0.00152 0.00841 163 2PY 0.00346 0.01451 0.00296 -0.01008 -0.00048 164 2PZ 0.00090 0.00447 0.00165 0.00188 0.00205 165 3S 0.00627 0.01141 -0.00054 0.01055 0.01185 166 3PX 0.00449 0.01876 0.00059 0.00081 0.00828 167 3PY 0.00397 0.01389 0.00206 -0.00959 -0.00167 168 3PZ 0.00110 0.00491 0.00172 0.00105 0.00237 169 4XX 0.00004 -0.00022 -0.00034 -0.00011 -0.00070 170 4YY -0.00013 0.00012 0.00012 -0.00090 -0.00081 171 4ZZ 0.00009 0.00034 -0.00010 -0.00042 -0.00036 172 4XY -0.00004 -0.00016 -0.00013 -0.00010 -0.00006 173 4XZ -0.00015 0.00001 -0.00005 0.00045 0.00042 174 4YZ 0.00016 0.00071 0.00009 -0.00065 -0.00007 175 23 O 1S 0.00283 0.00487 0.00015 0.00042 0.00059 176 2S -0.00546 -0.01002 -0.00021 -0.00070 -0.00108 177 2PX 0.00972 0.02836 0.00361 -0.00759 0.00525 178 2PY 0.01672 0.04161 0.00393 -0.00729 0.00520 179 2PZ 0.00082 0.00280 0.00083 0.00074 0.00214 180 3S -0.02005 -0.02791 -0.00063 -0.00499 -0.00339 181 3PX 0.00718 0.02416 0.00369 -0.00831 0.00447 182 3PY 0.01460 0.03392 0.00366 -0.00588 0.00518 183 3PZ 0.00186 0.00266 0.00033 0.00159 0.00125 184 4XX 0.00007 -0.00001 -0.00004 0.00041 -0.00005 185 4YY 0.00151 0.00237 0.00027 -0.00037 0.00048 186 4ZZ 0.00015 0.00023 0.00008 0.00010 0.00014 187 4XY 0.00045 0.00068 0.00001 0.00003 -0.00009 188 4XZ 0.00006 -0.00009 0.00000 0.00006 -0.00009 189 4YZ -0.00072 -0.00189 -0.00015 0.00024 -0.00011 91 92 93 94 95 91 2PY 0.39946 92 2PZ 0.00273 0.38112 93 3S 0.02739 0.00449 0.31660 94 3PX -0.00273 -0.00166 -0.01441 0.08364 95 3PY 0.18488 0.00135 0.01343 -0.00470 0.08894 96 3PZ 0.00883 0.17478 0.00454 -0.00054 0.00399 97 4XX 0.00941 -0.01006 -0.00144 0.00604 0.00411 98 4YY -0.01424 -0.00838 0.00061 -0.00441 -0.00655 99 4ZZ 0.00118 0.01525 -0.00513 -0.00025 0.00060 100 4XY -0.01148 -0.00052 0.00055 0.00403 -0.00512 101 4XZ -0.00121 0.00053 -0.00172 -0.00671 -0.00046 102 4YZ -0.01373 -0.00047 0.00145 -0.00022 -0.00648 103 13 H 1S 0.05698 -0.09045 0.07881 0.11026 0.02310 104 2S 0.05727 -0.07746 -0.00345 0.09887 0.02448 105 14 H 1S -0.24469 -0.08048 0.08698 -0.02495 -0.11388 106 2S -0.21796 -0.06587 0.00977 -0.02282 -0.09997 107 15 C 1S 0.00145 -0.00079 0.00408 -0.00031 0.00122 108 2S -0.00494 0.00162 -0.01164 0.00058 -0.00217 109 2PX -0.00241 0.00040 -0.00015 -0.00483 -0.00060 110 2PY 0.00379 -0.00213 0.01698 -0.00192 0.00153 111 2PZ 0.00601 -0.00249 0.00749 0.00000 0.00584 112 3S -0.00726 0.00446 -0.01288 0.00071 -0.00265 113 3PX -0.00148 0.00002 -0.00580 0.00192 0.00013 114 3PY -0.00254 -0.00088 -0.00460 0.00325 -0.00042 115 3PZ 0.00593 -0.00186 -0.00563 0.00148 0.00172 116 4XX 0.00015 -0.00007 -0.00024 0.00077 -0.00010 117 4YY 0.00092 0.00011 0.00219 -0.00111 -0.00009 118 4ZZ -0.00083 -0.00006 -0.00108 0.00035 0.00010 119 4XY 0.00004 -0.00004 0.00198 -0.00125 0.00010 120 4XZ 0.00002 -0.00008 0.00025 -0.00107 0.00042 121 4YZ 0.00021 -0.00007 -0.00194 -0.00010 -0.00061 122 16 C 1S 0.00250 0.00146 0.00506 -0.00228 0.00016 123 2S -0.00432 -0.00201 -0.00646 0.00320 0.00019 124 2PX 0.01474 0.00442 0.04806 -0.01129 -0.00111 125 2PY 0.02088 0.00592 0.06640 -0.01256 0.00533 126 2PZ 0.00079 0.00077 -0.01066 -0.00324 0.00062 127 3S -0.01472 -0.00700 -0.02350 0.01200 -0.00234 128 3PX 0.00955 0.00872 0.03324 -0.00580 0.00066 129 3PY 0.01932 0.00217 0.04974 -0.01093 0.00345 130 3PZ 0.00355 0.00163 -0.01821 0.00281 0.00167 131 4XX 0.00081 0.00015 0.00260 -0.00076 0.00021 132 4YY 0.00068 0.00028 -0.00132 0.00021 0.00064 133 4ZZ -0.00046 0.00026 -0.00051 0.00002 -0.00060 134 4XY 0.00001 -0.00030 -0.00190 0.00045 -0.00029 135 4XZ -0.00086 -0.00029 -0.00113 0.00033 -0.00053 136 4YZ -0.00117 0.00033 -0.00093 -0.00008 -0.00002 137 17 C 1S 0.00833 -0.00134 0.01272 0.00322 0.00698 138 2S -0.01838 0.00289 -0.02731 -0.00394 -0.01247 139 2PX 0.00752 0.00437 0.01480 -0.01192 0.00749 140 2PY 0.02875 -0.00193 0.02701 0.00522 0.00066 141 2PZ 0.01257 -0.00484 0.02355 0.00968 0.00632 142 3S -0.03651 0.00836 -0.03284 -0.01052 -0.01725 143 3PX 0.01893 0.00286 0.01681 -0.00719 0.00773 144 3PY 0.01116 0.00189 0.01695 0.00266 -0.00040 145 3PZ 0.02235 -0.00382 0.01115 0.00539 0.00820 146 4XX -0.00063 0.00044 0.00097 -0.00151 -0.00054 147 4YY 0.00369 -0.00007 0.00053 0.00164 0.00120 148 4ZZ -0.00094 0.00025 0.00010 0.00010 0.00021 149 4XY 0.00012 0.00013 0.00241 0.00008 0.00067 150 4XZ 0.00182 0.00009 0.00406 0.00020 0.00018 151 4YZ 0.00065 0.00021 0.00252 -0.00096 0.00016 152 18 H 1S 0.00313 0.00017 0.01395 -0.00684 0.00034 153 2S 0.01062 -0.00033 0.03204 -0.01308 0.00214 154 19 H 1S 0.00018 -0.00125 0.00835 -0.00378 -0.00247 155 2S 0.00031 -0.00297 0.02173 -0.00922 -0.00375 156 20 H 1S -0.01301 0.00258 -0.02192 -0.01039 -0.00374 157 2S 0.00105 -0.00321 -0.01601 -0.00217 0.00226 158 21 H 1S -0.00003 -0.00019 -0.00592 0.00587 -0.00051 159 2S 0.00246 -0.00261 -0.00469 0.00808 0.00073 160 22 O 1S -0.00371 0.00109 -0.00155 0.00071 -0.00042 161 2S 0.00679 -0.00234 -0.00300 -0.00098 -0.00191 162 2PX -0.00340 -0.00211 -0.03275 0.03341 -0.00615 163 2PY -0.01532 0.00093 -0.01343 0.01572 0.00447 164 2PZ -0.00018 0.00206 -0.03549 0.00288 -0.01304 165 3S 0.02855 -0.00687 0.01108 0.00007 0.01174 166 3PX -0.00060 -0.00217 -0.02359 0.02472 -0.00191 167 3PY -0.01531 -0.00032 -0.01575 0.01213 -0.00004 168 3PZ 0.00127 0.00053 -0.02546 0.00169 -0.00761 169 4XX -0.00008 -0.00015 -0.00033 0.00031 -0.00005 170 4YY -0.00191 0.00015 -0.00072 -0.00058 -0.00083 171 4ZZ -0.00058 0.00020 -0.00274 0.00001 -0.00091 172 4XY -0.00037 0.00003 0.00093 0.00010 0.00011 173 4XZ 0.00045 -0.00006 -0.00078 0.00133 -0.00027 174 4YZ -0.00087 0.00031 -0.00088 0.00047 0.00015 175 23 O 1S 0.00037 -0.00041 -0.00489 0.00039 -0.00124 176 2S -0.00066 0.00025 0.01225 -0.00091 0.00373 177 2PX -0.00807 -0.00167 -0.03073 0.00183 0.00085 178 2PY -0.00858 -0.00459 -0.03590 0.00687 -0.00294 179 2PZ -0.00008 -0.00242 -0.01186 0.00425 -0.00707 180 3S -0.00698 0.00506 0.01359 -0.00147 0.00142 181 3PX -0.00906 -0.00125 -0.03047 0.00229 -0.00030 182 3PY -0.00780 -0.00547 -0.02873 0.00617 -0.00212 183 3PZ 0.00074 -0.00191 -0.00689 0.00280 -0.00480 184 4XX 0.00041 -0.00037 0.00074 -0.00006 -0.00005 185 4YY -0.00026 -0.00051 -0.00159 0.00035 0.00004 186 4ZZ 0.00004 -0.00005 0.00021 -0.00005 0.00025 187 4XY -0.00002 -0.00014 -0.00053 -0.00008 -0.00008 188 4XZ -0.00011 -0.00004 0.00006 0.00010 -0.00024 189 4YZ 0.00029 0.00001 0.00152 -0.00013 0.00009 96 97 98 99 100 96 3PZ 0.08740 97 4XX -0.00421 0.00156 98 4YY -0.00340 -0.00066 0.00161 99 4ZZ 0.00600 -0.00029 -0.00038 0.00123 100 4XY -0.00077 -0.00001 0.00012 -0.00003 0.00065 101 4XZ 0.00034 -0.00052 0.00036 0.00016 -0.00032 102 4YZ -0.00089 -0.00031 0.00053 -0.00020 0.00040 103 13 H 1S -0.04111 0.01314 -0.00783 -0.00511 0.00470 104 2S -0.03435 0.01364 -0.00873 -0.00338 0.00364 105 14 H 1S -0.04155 -0.00705 0.01312 -0.00578 0.00626 106 2S -0.03170 -0.00742 0.01314 -0.00444 0.00503 107 15 C 1S -0.00091 0.00011 -0.00031 0.00000 -0.00012 108 2S 0.00357 -0.00036 0.00073 -0.00023 0.00023 109 2PX 0.00067 -0.00016 0.00043 -0.00010 0.00011 110 2PY -0.00550 0.00065 -0.00097 0.00021 -0.00023 111 2PZ -0.00294 0.00087 -0.00138 0.00013 -0.00014 112 3S 0.00542 -0.00076 0.00106 -0.00024 0.00033 113 3PX 0.00114 -0.00051 0.00064 -0.00019 0.00010 114 3PY 0.00044 0.00032 -0.00011 -0.00020 0.00014 115 3PZ -0.00378 0.00110 -0.00129 0.00032 -0.00001 116 4XX -0.00011 -0.00001 -0.00003 0.00001 -0.00002 117 4YY -0.00031 0.00017 -0.00020 0.00009 -0.00003 118 4ZZ 0.00016 -0.00011 0.00015 -0.00006 0.00003 119 4XY -0.00035 0.00008 -0.00006 0.00001 -0.00001 120 4XZ -0.00011 0.00009 -0.00010 0.00003 0.00001 121 4YZ -0.00048 0.00009 -0.00004 0.00004 0.00003 122 16 C 1S 0.00059 -0.00016 -0.00015 0.00001 -0.00023 123 2S 0.00054 0.00035 0.00025 -0.00008 0.00039 124 2PX -0.00525 0.00004 -0.00074 0.00048 -0.00103 125 2PY -0.00025 0.00044 -0.00239 0.00133 -0.00156 126 2PZ 0.00521 -0.00031 0.00105 -0.00075 -0.00014 127 3S -0.00615 -0.00020 0.00063 -0.00002 0.00133 128 3PX 0.00081 0.00019 -0.00096 0.00066 -0.00086 129 3PY -0.00337 -0.00017 -0.00100 0.00067 -0.00122 130 3PZ 0.00512 0.00081 -0.00021 -0.00047 0.00003 131 4XX -0.00006 0.00003 -0.00007 0.00001 -0.00007 132 4YY 0.00024 -0.00002 -0.00006 0.00003 -0.00001 133 4ZZ 0.00012 -0.00003 0.00007 -0.00001 0.00003 134 4XY -0.00101 0.00006 -0.00009 0.00005 0.00002 135 4XZ 0.00020 -0.00018 0.00034 -0.00013 0.00001 136 4YZ 0.00104 -0.00023 0.00035 -0.00013 0.00002 137 17 C 1S -0.00303 0.00050 -0.00136 0.00003 -0.00042 138 2S 0.00508 -0.00107 0.00219 -0.00022 0.00107 139 2PX -0.00327 0.00251 -0.00482 0.00169 0.00008 140 2PY -0.01966 0.00457 -0.00744 0.00284 -0.00081 141 2PZ -0.00941 0.00135 -0.00215 0.00071 -0.00036 142 3S 0.01615 -0.00270 0.00463 -0.00125 0.00062 143 3PX -0.00600 0.00178 -0.00364 0.00131 -0.00031 144 3PY -0.01069 0.00276 -0.00475 0.00209 -0.00061 145 3PZ -0.00503 0.00257 -0.00286 0.00033 -0.00055 146 4XX -0.00021 0.00012 -0.00012 0.00008 0.00001 147 4YY 0.00009 -0.00011 0.00008 -0.00006 -0.00013 148 4ZZ 0.00016 0.00000 -0.00005 0.00005 0.00004 149 4XY 0.00049 -0.00026 0.00026 -0.00009 -0.00010 150 4XZ -0.00080 0.00005 -0.00012 0.00007 -0.00011 151 4YZ 0.00030 -0.00006 0.00002 0.00005 -0.00005 152 18 H 1S -0.00267 0.00070 -0.00083 0.00030 -0.00015 153 2S -0.00669 0.00139 -0.00196 0.00080 -0.00051 154 19 H 1S -0.00017 -0.00040 0.00117 -0.00054 -0.00018 155 2S -0.00075 -0.00129 0.00199 -0.00065 -0.00048 156 20 H 1S 0.00556 0.00030 -0.00003 0.00008 0.00093 157 2S -0.00098 0.00254 -0.00259 0.00051 0.00077 158 21 H 1S 0.00053 -0.00019 0.00010 -0.00005 0.00000 159 2S -0.00162 -0.00057 0.00038 -0.00008 -0.00012 160 22 O 1S 0.00367 -0.00048 0.00051 -0.00008 0.00004 161 2S -0.00816 0.00113 -0.00101 0.00029 0.00001 162 2PX 0.00409 -0.00235 0.00241 -0.00108 0.00013 163 2PY 0.01166 -0.00363 0.00386 -0.00161 0.00019 164 2PZ 0.00111 0.00057 0.00036 0.00047 0.00045 165 3S -0.01352 0.00269 -0.00312 0.00022 -0.00008 166 3PX 0.00476 -0.00196 0.00227 -0.00116 0.00011 167 3PY 0.00814 -0.00273 0.00320 -0.00123 0.00015 168 3PZ 0.00040 0.00060 0.00004 0.00027 0.00037 169 4XX -0.00009 -0.00001 -0.00004 0.00002 -0.00003 170 4YY 0.00053 -0.00019 0.00032 -0.00008 0.00002 171 4ZZ 0.00032 0.00003 0.00003 0.00004 0.00002 172 4XY 0.00013 -0.00010 0.00010 -0.00002 -0.00002 173 4XZ -0.00010 -0.00003 0.00000 0.00001 0.00000 174 4YZ 0.00069 -0.00016 0.00017 -0.00006 0.00001 175 23 O 1S -0.00170 0.00011 -0.00013 0.00003 0.00006 176 2S 0.00436 -0.00034 0.00034 -0.00012 -0.00013 177 2PX 0.00401 -0.00073 0.00118 -0.00025 0.00038 178 2PY -0.00522 -0.00047 0.00105 -0.00047 0.00064 179 2PZ -0.00814 0.00049 -0.00003 0.00019 0.00020 180 3S 0.00753 -0.00058 0.00070 -0.00016 -0.00016 181 3PX 0.00307 -0.00052 0.00099 -0.00025 0.00046 182 3PY -0.00357 -0.00048 0.00108 -0.00051 0.00058 183 3PZ -0.00664 0.00030 -0.00013 0.00027 0.00013 184 4XX -0.00043 -0.00004 0.00003 0.00000 -0.00002 185 4YY -0.00025 0.00005 0.00000 -0.00003 0.00004 186 4ZZ 0.00046 -0.00003 0.00003 -0.00003 0.00001 187 4XY -0.00030 0.00001 -0.00001 0.00001 0.00001 188 4XZ -0.00008 -0.00001 0.00005 -0.00003 0.00001 189 4YZ 0.00002 0.00004 -0.00007 0.00004 -0.00002 101 102 103 104 105 101 4XZ 0.00095 102 4YZ -0.00001 0.00089 103 13 H 1S -0.01047 -0.00170 0.21677 104 2S -0.00946 -0.00232 0.17930 0.17241 105 14 H 1S 0.00220 0.00990 -0.02461 -0.05553 0.21519 106 2S 0.00252 0.00889 -0.05111 -0.06291 0.17214 107 15 C 1S 0.00000 0.00001 0.00065 0.00001 -0.00085 108 2S -0.00009 0.00000 -0.00191 0.00066 0.00272 109 2PX 0.00009 0.00004 -0.00138 0.00251 0.00156 110 2PY 0.00020 0.00000 0.00270 0.00041 -0.00323 111 2PZ -0.00001 -0.00032 0.00507 0.00586 -0.00622 112 3S -0.00014 -0.00002 -0.00318 -0.00051 0.00387 113 3PX -0.00010 -0.00001 -0.00103 -0.00150 0.00187 114 3PY 0.00003 0.00003 0.00186 0.00212 0.00004 115 3PZ 0.00000 -0.00037 0.00537 0.00797 -0.00696 116 4XX -0.00002 -0.00001 0.00012 -0.00048 -0.00005 117 4YY 0.00004 0.00000 0.00052 0.00096 -0.00081 118 4ZZ -0.00001 0.00001 -0.00043 -0.00048 0.00063 119 4XY 0.00004 0.00001 0.00003 0.00060 -0.00022 120 4XZ 0.00003 0.00000 0.00021 0.00118 -0.00038 121 4YZ 0.00001 -0.00002 0.00038 0.00090 -0.00036 122 16 C 1S 0.00005 -0.00002 -0.00089 -0.00225 -0.00017 123 2S -0.00009 -0.00012 0.00093 0.00354 -0.00010 124 2PX 0.00021 -0.00053 -0.00171 -0.00986 -0.00462 125 2PY 0.00041 -0.00015 0.00030 -0.01052 -0.00824 126 2PZ -0.00071 -0.00039 0.00055 0.00519 0.00090 127 3S -0.00091 -0.00068 0.00694 0.00815 0.00309 128 3PX 0.00004 0.00011 -0.00150 -0.00609 -0.00481 129 3PY 0.00033 -0.00054 -0.00101 -0.01119 -0.00533 130 3PZ -0.00057 -0.00060 0.00437 0.01101 -0.00560 131 4XX 0.00001 -0.00004 -0.00001 -0.00021 -0.00032 132 4YY -0.00002 0.00007 0.00022 0.00037 -0.00021 133 4ZZ 0.00003 -0.00001 -0.00037 -0.00044 0.00033 134 4XY 0.00000 0.00000 0.00021 0.00034 -0.00034 135 4XZ -0.00007 -0.00001 -0.00054 -0.00087 0.00108 136 4YZ -0.00005 0.00004 -0.00092 -0.00096 0.00129 137 17 C 1S -0.00008 -0.00038 0.00527 0.00154 -0.00569 138 2S 0.00035 0.00071 -0.00989 -0.00350 0.01142 139 2PX 0.00084 -0.00003 0.00529 0.01675 -0.01420 140 2PY 0.00036 -0.00066 0.02034 0.01467 -0.02670 141 2PZ 0.00022 -0.00040 0.00878 0.00001 -0.00982 142 3S 0.00098 0.00136 -0.03048 -0.02129 0.02483 143 3PX 0.00062 -0.00051 0.00562 0.00795 -0.01523 144 3PY 0.00028 -0.00007 0.00988 0.00873 -0.01504 145 3PZ -0.00030 -0.00068 0.01592 0.01604 -0.01742 146 4XX 0.00002 0.00004 0.00013 0.00120 -0.00012 147 4YY -0.00010 -0.00012 0.00064 -0.00125 -0.00108 148 4ZZ 0.00003 0.00001 -0.00016 0.00008 0.00009 149 4XY -0.00002 -0.00001 -0.00112 -0.00224 0.00077 150 4XZ -0.00001 -0.00007 0.00061 -0.00075 -0.00087 151 4YZ 0.00003 -0.00003 -0.00028 -0.00041 -0.00011 152 18 H 1S 0.00026 0.00000 0.00165 0.00413 -0.00321 153 2S 0.00047 -0.00004 0.00327 0.00566 -0.00781 154 19 H 1S -0.00017 -0.00033 -0.00222 -0.00346 0.00274 155 2S 0.00043 0.00003 -0.00825 -0.01426 0.00830 156 20 H 1S 0.00025 0.00049 -0.00266 0.01259 0.00330 157 2S -0.00041 -0.00004 0.01601 0.03128 -0.00996 158 21 H 1S -0.00018 -0.00003 0.00038 -0.00304 0.00041 159 2S -0.00031 -0.00004 0.00004 -0.00684 0.00112 160 22 O 1S -0.00009 0.00014 -0.00258 -0.00236 0.00283 161 2S 0.00023 -0.00024 0.00478 0.00442 -0.00546 162 2PX -0.00117 -0.00008 -0.00315 -0.02458 0.00972 163 2PY -0.00050 0.00018 -0.01275 -0.02354 0.01672 164 2PZ -0.00027 -0.00002 0.00189 0.00793 -0.00082 165 3S 0.00005 -0.00112 0.01925 0.01853 -0.02005 166 3PX -0.00101 -0.00018 -0.00138 -0.01707 0.00718 167 3PY -0.00031 0.00027 -0.01150 -0.01922 0.01460 168 3PZ -0.00016 -0.00008 0.00251 0.00761 -0.00186 169 4XX 0.00001 0.00001 -0.00038 -0.00064 0.00007 170 4YY 0.00002 0.00006 -0.00134 -0.00120 0.00151 171 4ZZ 0.00002 0.00001 -0.00040 0.00027 0.00015 172 4XY -0.00002 0.00001 -0.00033 -0.00069 0.00045 173 4XZ -0.00003 -0.00002 0.00017 -0.00077 -0.00006 174 4YZ -0.00002 0.00001 -0.00065 -0.00086 0.00072 175 23 O 1S -0.00003 -0.00017 0.00093 0.00142 -0.00084 176 2S -0.00002 0.00034 -0.00183 -0.00309 0.00221 177 2PX -0.00034 0.00016 -0.00091 0.00475 0.00468 178 2PY -0.00013 -0.00025 -0.00018 0.00321 0.00346 179 2PZ 0.00009 -0.00005 0.00170 0.00049 -0.00090 180 3S 0.00041 0.00126 -0.00731 -0.00847 0.00627 181 3PX -0.00017 0.00030 -0.00141 0.00447 0.00449 182 3PY -0.00025 -0.00023 0.00047 0.00269 0.00397 183 3PZ 0.00005 -0.00013 0.00154 0.00017 -0.00110 184 4XX -0.00004 -0.00003 0.00013 -0.00029 0.00004 185 4YY -0.00003 -0.00004 0.00042 0.00082 -0.00013 186 4ZZ -0.00003 -0.00002 0.00010 0.00013 0.00009 187 4XY 0.00001 -0.00001 0.00006 0.00020 -0.00004 188 4XZ -0.00001 -0.00001 -0.00006 -0.00020 0.00015 189 4YZ 0.00001 0.00002 0.00007 -0.00013 -0.00016 106 107 108 109 110 106 2S 0.15964 107 15 C 1S -0.00217 2.04988 108 2S 0.00712 -0.06565 0.34507 109 2PX 0.00119 0.00689 -0.01461 0.46076 110 2PY -0.00980 -0.01936 0.03141 0.02498 0.38987 111 2PZ -0.00907 0.00000 0.00000 0.00000 0.00000 112 3S 0.00947 -0.14934 0.26011 -0.01013 0.06914 113 3PX 0.00585 0.00160 -0.00461 0.16105 0.00307 114 3PY 0.00267 -0.01725 0.03493 -0.00349 0.12987 115 3PZ -0.01009 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00007 -0.01826 0.00097 -0.02220 0.01469 117 4YY -0.00244 -0.01697 -0.00181 0.01503 0.00426 118 4ZZ 0.00160 -0.01319 -0.01006 0.00790 -0.02121 119 4XY -0.00119 -0.00017 -0.00018 0.01533 0.01748 120 4XZ -0.00057 0.00000 0.00000 0.00000 0.00000 121 4YZ -0.00069 0.00000 0.00000 0.00000 0.00000 122 16 C 1S -0.00101 -0.00314 0.00673 0.00738 -0.01268 123 2S 0.00165 0.00638 -0.01754 -0.01914 0.03068 124 2PX -0.02402 -0.00088 -0.00094 -0.00103 -0.02323 125 2PY -0.02949 0.01153 -0.03152 -0.02700 0.02353 126 2PZ 0.00627 -0.00990 0.03287 0.00819 -0.02100 127 3S 0.00911 0.00659 -0.00918 -0.03497 0.04601 128 3PX -0.01616 0.00110 -0.00907 -0.00484 -0.00787 129 3PY -0.02228 0.00870 -0.01920 -0.02187 0.02154 130 3PZ -0.00152 -0.00707 0.01699 -0.00446 -0.00387 131 4XX -0.00144 -0.00057 0.00111 0.00165 -0.00264 132 4YY 0.00068 -0.00090 0.00265 0.00296 -0.00613 133 4ZZ 0.00028 0.00096 -0.00239 -0.00195 0.00375 134 4XY -0.00062 -0.00004 -0.00068 -0.00166 0.00384 135 4XZ 0.00220 -0.00181 0.00437 0.00160 -0.00547 136 4YZ 0.00305 0.00137 -0.00301 -0.00251 0.00532 137 17 C 1S -0.00774 -0.00314 0.00673 0.00738 -0.01268 138 2S 0.01692 0.00638 -0.01754 -0.01914 0.03068 139 2PX -0.03320 -0.00088 -0.00094 -0.00103 -0.02323 140 2PY -0.06151 0.01153 -0.03152 -0.02700 0.02353 141 2PZ -0.01884 0.00990 -0.03287 -0.00819 0.02100 142 3S 0.03965 0.00659 -0.00918 -0.03497 0.04601 143 3PX -0.03098 0.00110 -0.00907 -0.00484 -0.00787 144 3PY -0.03713 0.00870 -0.01920 -0.02187 0.02154 145 3PZ -0.02693 0.00707 -0.01699 0.00446 0.00387 146 4XX -0.00138 -0.00057 0.00111 0.00165 -0.00264 147 4YY -0.00019 -0.00090 0.00265 0.00296 -0.00613 148 4ZZ 0.00024 0.00096 -0.00239 -0.00195 0.00375 149 4XY 0.00156 -0.00004 -0.00068 -0.00166 0.00384 150 4XZ -0.00221 0.00181 -0.00437 -0.00160 0.00547 151 4YZ -0.00081 -0.00137 0.00301 0.00251 -0.00532 152 18 H 1S -0.01108 -0.05869 0.11884 0.17372 0.21452 153 2S -0.02543 -0.00826 0.02347 0.16461 0.17708 154 19 H 1S 0.00043 -0.00639 0.01741 0.00880 -0.02348 155 2S 0.00474 -0.00664 0.01861 0.02332 -0.03204 156 20 H 1S 0.00435 -0.00639 0.01741 0.00880 -0.02348 157 2S -0.01571 -0.00664 0.01861 0.02332 -0.03204 158 21 H 1S 0.00364 -0.06049 0.12724 -0.27565 0.05016 159 2S 0.00547 -0.01310 0.03867 -0.22747 0.02114 160 22 O 1S 0.00487 0.00368 -0.00203 -0.00806 0.02027 161 2S -0.01002 -0.00672 0.00297 0.01877 -0.04950 162 2PX 0.02836 0.01053 -0.01802 -0.01031 0.03494 163 2PY 0.04161 -0.03471 0.07274 0.03588 -0.09694 164 2PZ -0.00280 -0.05992 0.13211 0.06949 -0.18923 165 3S -0.02791 0.01957 -0.05251 0.01697 -0.03486 166 3PX 0.02416 0.00084 0.00025 -0.02124 0.00517 167 3PY 0.03392 -0.01126 0.02668 0.00574 -0.05642 168 3PZ -0.00266 -0.03577 0.07755 0.03796 -0.11137 169 4XX -0.00001 0.00146 -0.00268 -0.00638 0.00327 170 4YY 0.00237 -0.00075 0.00111 0.00076 0.00913 171 4ZZ 0.00023 -0.00707 0.01324 0.00493 -0.01503 172 4XY 0.00068 0.00071 -0.00063 0.00699 -0.00111 173 4XZ 0.00009 0.00108 -0.00217 0.00679 0.00148 174 4YZ 0.00189 -0.00478 0.00903 0.00326 -0.00118 175 23 O 1S -0.00168 0.00368 -0.00203 -0.00806 0.02027 176 2S 0.00459 -0.00672 0.00297 0.01877 -0.04950 177 2PX 0.02097 0.01053 -0.01802 -0.01031 0.03494 178 2PY 0.01451 -0.03471 0.07274 0.03588 -0.09694 179 2PZ -0.00447 0.05992 -0.13211 -0.06949 0.18923 180 3S 0.01141 0.01957 -0.05251 0.01697 -0.03486 181 3PX 0.01876 0.00084 0.00025 -0.02124 0.00517 182 3PY 0.01389 -0.01126 0.02668 0.00574 -0.05642 183 3PZ -0.00491 0.03577 -0.07755 -0.03796 0.11137 184 4XX -0.00022 0.00146 -0.00268 -0.00638 0.00327 185 4YY 0.00012 -0.00075 0.00111 0.00076 0.00913 186 4ZZ 0.00034 -0.00707 0.01324 0.00493 -0.01503 187 4XY -0.00016 0.00071 -0.00063 0.00699 -0.00111 188 4XZ -0.00001 -0.00108 0.00217 -0.00679 -0.00148 189 4YZ -0.00071 0.00478 -0.00903 -0.00326 0.00118 111 112 113 114 115 111 2PZ 0.29479 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00050 0.06560 114 3PY 0.00000 0.03446 0.00131 0.05548 115 3PZ 0.07133 0.00000 0.00000 0.00000 0.02778 116 4XX 0.00000 0.00474 -0.00600 0.00612 0.00000 117 4YY 0.00000 -0.00001 0.00236 -0.00079 0.00000 118 4ZZ 0.00000 -0.01252 0.00359 -0.00632 0.00000 119 4XY 0.00000 0.00241 0.00256 0.00336 0.00000 120 4XZ 0.01016 0.00000 0.00000 0.00000 0.00225 121 4YZ -0.02765 0.00000 0.00000 0.00000 -0.00411 122 16 C 1S 0.00315 0.01015 0.00561 -0.01057 0.00295 123 2S -0.00786 -0.01295 -0.00942 0.01966 -0.00741 124 2PX 0.03727 0.00080 -0.00635 -0.03447 0.02777 125 2PY -0.03050 -0.04937 -0.01388 -0.00274 -0.03167 126 2PZ -0.02359 0.04939 0.00426 -0.01597 -0.00310 127 3S 0.01697 0.00518 -0.00687 0.02795 0.00489 128 3PX 0.02186 -0.01583 -0.00742 -0.01563 0.00460 129 3PY -0.02817 -0.02304 -0.01224 -0.00702 -0.01050 130 3PZ -0.02954 0.02300 0.00257 0.00175 0.00031 131 4XX 0.00156 0.00098 -0.00177 -0.00328 -0.00015 132 4YY 0.00295 0.00059 0.00345 -0.00036 -0.00021 133 4ZZ -0.00283 -0.00173 -0.00071 0.00157 0.00093 134 4XY 0.00057 0.00112 0.00038 0.00084 0.00257 135 4XZ 0.00723 0.00502 0.00124 -0.00130 0.00314 136 4YZ -0.00802 -0.00263 -0.00021 0.00344 -0.00334 137 17 C 1S -0.00315 0.01015 0.00561 -0.01057 -0.00295 138 2S 0.00786 -0.01295 -0.00942 0.01966 0.00741 139 2PX -0.03727 0.00080 -0.00635 -0.03447 -0.02777 140 2PY 0.03050 -0.04937 -0.01388 -0.00274 0.03167 141 2PZ -0.02359 -0.04939 -0.00426 0.01597 -0.00310 142 3S -0.01697 0.00518 -0.00687 0.02795 -0.00489 143 3PX -0.02186 -0.01583 -0.00742 -0.01563 -0.00460 144 3PY 0.02817 -0.02304 -0.01224 -0.00702 0.01050 145 3PZ -0.02954 -0.02300 -0.00257 -0.00175 0.00031 146 4XX -0.00156 0.00098 -0.00177 -0.00328 0.00015 147 4YY -0.00295 0.00059 0.00345 -0.00036 0.00021 148 4ZZ 0.00283 -0.00173 -0.00071 0.00157 -0.00093 149 4XY -0.00057 0.00112 0.00038 0.00084 -0.00257 150 4XZ 0.00723 -0.00502 -0.00124 0.00130 0.00314 151 4YZ -0.00802 0.00263 0.00021 -0.00344 -0.00334 152 18 H 1S 0.00000 0.11413 0.04686 0.06662 0.00000 153 2S 0.00000 0.03155 0.02968 0.03653 0.00000 154 19 H 1S 0.02366 0.02692 -0.00209 -0.01897 0.01603 155 2S 0.02339 0.02466 -0.00068 -0.02622 0.01283 156 20 H 1S -0.02366 0.02692 -0.00209 -0.01897 -0.01603 157 2S -0.02339 0.02466 -0.00068 -0.02622 -0.01283 158 21 H 1S 0.00000 0.10519 -0.08870 0.03680 0.00000 159 2S 0.00000 0.03137 -0.06330 0.02461 0.00000 160 22 O 1S 0.02801 0.02965 0.00277 -0.00241 0.00259 161 2S -0.06705 -0.07504 -0.00520 0.00617 -0.00241 162 2PX 0.06324 -0.00490 0.04521 0.04480 0.01973 163 2PY -0.17479 0.04359 0.04614 -0.01036 -0.07798 164 2PZ -0.22060 0.09851 0.02570 -0.06252 -0.01593 165 3S -0.03407 -0.13434 -0.01191 0.01247 0.00767 166 3PX 0.02254 0.00684 0.02750 0.02734 0.00580 167 3PY -0.07991 0.01209 0.02740 -0.00014 -0.04107 168 3PZ -0.13354 0.05908 0.01358 -0.03573 -0.00584 169 4XX 0.00276 -0.00062 -0.00089 0.00084 0.00006 170 4YY 0.00066 0.00254 -0.00008 0.00327 -0.00023 171 4ZZ -0.01035 0.00995 0.00198 -0.00460 -0.00088 172 4XY -0.00043 0.00040 0.00266 -0.00116 -0.00091 173 4XZ -0.00047 -0.00166 0.00418 0.00140 0.00067 174 4YZ -0.00633 0.00667 0.00251 0.00074 -0.00320 175 23 O 1S -0.02801 0.02965 0.00277 -0.00241 -0.00259 176 2S 0.06705 -0.07504 -0.00520 0.00617 0.00241 177 2PX -0.06324 -0.00490 0.04521 0.04480 -0.01973 178 2PY 0.17479 0.04359 0.04614 -0.01036 0.07798 179 2PZ -0.22060 -0.09851 -0.02570 0.06252 -0.01593 180 3S 0.03407 -0.13434 -0.01191 0.01247 -0.00767 181 3PX -0.02254 0.00684 0.02750 0.02734 -0.00580 182 3PY 0.07991 0.01209 0.02740 -0.00014 0.04107 183 3PZ -0.13354 -0.05908 -0.01358 0.03573 -0.00584 184 4XX -0.00276 -0.00062 -0.00089 0.00084 -0.00006 185 4YY -0.00066 0.00254 -0.00008 0.00327 0.00023 186 4ZZ 0.01035 0.00995 0.00198 -0.00460 0.00088 187 4XY 0.00043 0.00040 0.00266 -0.00116 0.00091 188 4XZ -0.00047 0.00166 -0.00418 -0.00140 0.00067 189 4YZ -0.00633 -0.00667 -0.00251 -0.00074 -0.00320 116 117 118 119 120 116 4XX 0.00259 117 4YY -0.00063 0.00243 118 4ZZ -0.00161 -0.00114 0.00355 119 4XY -0.00084 0.00114 -0.00048 0.00234 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00183 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00055 122 16 C 1S -0.00173 -0.00080 0.00216 0.00080 -0.00033 123 2S 0.00371 0.00210 -0.00472 -0.00198 0.00056 124 2PX -0.00216 -0.00471 0.00647 0.00268 0.00037 125 2PY 0.00745 0.00733 -0.00926 -0.00589 0.00624 126 2PZ 0.00112 0.00190 -0.00494 0.00055 -0.00076 127 3S 0.00512 -0.00284 -0.00306 -0.00164 0.00114 128 3PX -0.00064 -0.00061 0.00241 0.00070 0.00113 129 3PY 0.00389 0.00316 -0.00456 -0.00126 0.00307 130 3PZ 0.00126 -0.00097 -0.00140 -0.00087 -0.00150 131 4XX -0.00067 0.00078 -0.00013 0.00079 -0.00065 132 4YY 0.00021 -0.00048 0.00034 -0.00104 0.00104 133 4ZZ 0.00013 -0.00031 0.00018 0.00015 -0.00032 134 4XY 0.00018 -0.00076 0.00039 0.00020 -0.00006 135 4XZ -0.00020 -0.00012 0.00003 -0.00020 0.00012 136 4YZ 0.00033 -0.00045 0.00018 -0.00003 0.00033 137 17 C 1S -0.00173 -0.00080 0.00216 0.00080 0.00033 138 2S 0.00371 0.00210 -0.00472 -0.00198 -0.00056 139 2PX -0.00216 -0.00471 0.00647 0.00268 -0.00037 140 2PY 0.00745 0.00733 -0.00926 -0.00589 -0.00624 141 2PZ -0.00112 -0.00190 0.00494 -0.00055 -0.00076 142 3S 0.00512 -0.00284 -0.00306 -0.00164 -0.00114 143 3PX -0.00064 -0.00061 0.00241 0.00070 -0.00113 144 3PY 0.00389 0.00316 -0.00456 -0.00126 -0.00307 145 3PZ -0.00126 0.00097 0.00140 0.00087 -0.00150 146 4XX -0.00067 0.00078 -0.00013 0.00079 0.00065 147 4YY 0.00021 -0.00048 0.00034 -0.00104 -0.00104 148 4ZZ 0.00013 -0.00031 0.00018 0.00015 0.00032 149 4XY 0.00018 -0.00076 0.00039 0.00020 0.00006 150 4XZ 0.00020 0.00012 -0.00003 0.00020 0.00012 151 4YZ -0.00033 0.00045 -0.00018 0.00003 0.00033 152 18 H 1S -0.00195 0.01186 -0.01321 0.01733 0.00000 153 2S -0.00596 0.01579 -0.01025 0.01985 0.00000 154 19 H 1S -0.00167 0.00020 -0.00001 0.00197 -0.00185 155 2S -0.00352 0.00292 -0.00056 0.00320 -0.00225 156 20 H 1S -0.00167 0.00020 -0.00001 0.00197 0.00185 157 2S -0.00352 0.00292 -0.00056 0.00320 0.00225 158 21 H 1S 0.01844 -0.01008 -0.01175 -0.01000 0.00000 159 2S 0.01675 -0.01135 -0.00629 -0.01246 0.00000 160 22 O 1S 0.00364 0.00098 -0.00619 0.00063 0.00161 161 2S -0.00782 -0.00185 0.01488 -0.00192 -0.00408 162 2PX 0.01647 -0.01053 -0.00452 -0.01797 -0.02083 163 2PY -0.00453 -0.02080 0.02164 -0.00782 -0.01288 164 2PZ -0.00734 0.00949 -0.00440 -0.00846 -0.00885 165 3S -0.01118 -0.00485 0.02277 0.00160 -0.00065 166 3PX 0.01068 -0.00905 -0.00145 -0.01305 -0.01493 167 3PY -0.00076 -0.01458 0.01357 -0.00694 -0.00860 168 3PZ -0.00409 0.00614 -0.00340 -0.00505 -0.00509 169 4XX 0.00092 -0.00056 -0.00034 -0.00050 -0.00039 170 4YY 0.00024 0.00018 -0.00055 0.00057 0.00022 171 4ZZ -0.00056 0.00064 -0.00033 -0.00071 -0.00036 172 4XY -0.00049 0.00004 0.00034 0.00035 -0.00001 173 4XZ 0.00038 0.00001 -0.00022 -0.00059 -0.00096 174 4YZ -0.00020 -0.00093 0.00083 -0.00009 -0.00046 175 23 O 1S 0.00364 0.00098 -0.00619 0.00063 -0.00161 176 2S -0.00782 -0.00185 0.01488 -0.00192 0.00408 177 2PX 0.01647 -0.01053 -0.00452 -0.01797 0.02083 178 2PY -0.00453 -0.02080 0.02164 -0.00782 0.01288 179 2PZ 0.00734 -0.00949 0.00440 0.00846 -0.00885 180 3S -0.01118 -0.00485 0.02277 0.00160 0.00065 181 3PX 0.01068 -0.00905 -0.00145 -0.01305 0.01493 182 3PY -0.00076 -0.01458 0.01357 -0.00694 0.00860 183 3PZ 0.00409 -0.00614 0.00340 0.00505 -0.00509 184 4XX 0.00092 -0.00056 -0.00034 -0.00050 0.00039 185 4YY 0.00024 0.00018 -0.00055 0.00057 -0.00022 186 4ZZ -0.00056 0.00064 -0.00033 -0.00071 0.00036 187 4XY -0.00049 0.00004 0.00034 0.00035 0.00001 188 4XZ -0.00038 -0.00001 0.00022 0.00059 -0.00096 189 4YZ 0.00020 0.00093 -0.00083 0.00009 -0.00046 121 122 123 124 125 121 4YZ 0.00351 122 16 C 1S 0.00068 2.05261 123 2S -0.00166 -0.06334 0.33256 124 2PX 0.00226 -0.01404 0.02170 0.37249 125 2PY -0.00086 0.01175 -0.01998 0.01905 0.35372 126 2PZ 0.00201 0.00634 -0.01501 0.02886 -0.03630 127 3S -0.00068 -0.17199 0.27275 0.02660 -0.08758 128 3PX -0.00208 -0.00674 0.02185 0.15200 0.07208 129 3PY 0.00386 0.02120 -0.04291 0.08694 0.18180 130 3PZ 0.00347 0.00658 -0.00325 -0.01996 -0.04956 131 4XX -0.00053 -0.01510 -0.00556 0.00454 -0.00141 132 4YY -0.00027 -0.01239 -0.01159 -0.01099 0.01052 133 4ZZ 0.00068 -0.01714 -0.00125 0.00529 -0.00616 134 4XY 0.00063 0.00382 -0.00899 0.00676 -0.00965 135 4XZ -0.00023 -0.00389 0.00798 0.00865 -0.01323 136 4YZ 0.00051 0.00069 -0.00120 -0.01206 0.00172 137 17 C 1S -0.00068 0.01932 -0.04074 0.00945 0.01094 138 2S 0.00166 -0.04074 0.07597 -0.01923 -0.02249 139 2PX -0.00226 0.00945 -0.01923 0.12970 0.10688 140 2PY 0.00086 0.01094 -0.02249 0.10688 0.16292 141 2PZ 0.00201 -0.08149 0.16744 0.03102 0.01403 142 3S 0.00068 0.00368 0.02478 -0.06412 -0.04729 143 3PX 0.00208 0.00504 -0.01675 0.08651 0.06605 144 3PY -0.00386 0.00176 -0.00270 0.06753 0.10793 145 3PZ 0.00347 -0.00213 0.01918 0.01934 0.01646 146 4XX 0.00053 0.00376 -0.00872 0.00492 0.00354 147 4YY 0.00027 0.00306 -0.00698 -0.00060 -0.00153 148 4ZZ -0.00068 -0.00652 0.01196 -0.00132 0.00050 149 4XY -0.00063 -0.00126 0.00299 0.00098 0.00134 150 4XZ -0.00023 -0.00093 0.00176 0.01358 0.00411 151 4YZ 0.00051 0.00011 -0.00072 0.00442 0.01306 152 18 H 1S 0.00000 -0.00127 0.00250 -0.00590 0.00523 153 2S 0.00000 0.00095 -0.00190 0.02530 0.03556 154 19 H 1S -0.00039 -0.06712 0.13219 0.18397 -0.07496 155 2S -0.00063 -0.01673 0.03913 0.16122 -0.03834 156 20 H 1S 0.00039 0.01685 -0.03779 0.00218 0.01256 157 2S 0.00063 0.02111 -0.04292 -0.00607 0.02474 158 21 H 1S 0.00000 -0.00640 0.01541 -0.01456 0.02379 159 2S 0.00000 -0.00610 0.01495 -0.01428 0.04148 160 22 O 1S -0.00596 -0.00167 0.00506 -0.00720 0.00606 161 2S 0.01407 0.00707 -0.01595 0.01528 -0.01454 162 2PX -0.01231 -0.00043 0.00377 -0.05472 -0.05069 163 2PY 0.00418 -0.00948 0.02371 -0.03136 -0.05405 164 2PZ 0.02791 0.02372 -0.05641 0.01760 -0.02193 165 3S 0.01301 -0.00448 -0.00281 0.04174 -0.04409 166 3PX -0.00717 -0.00260 0.00728 -0.04921 -0.05535 167 3PY -0.00046 -0.00713 0.01771 -0.03640 -0.04781 168 3PZ 0.01783 0.01440 -0.03755 0.00843 -0.02403 169 4XX -0.00065 0.00100 -0.00105 0.00165 0.00402 170 4YY -0.00004 0.00035 -0.00011 -0.00422 -0.00296 171 4ZZ 0.00123 0.00145 -0.00240 -0.00110 -0.00041 172 4XY -0.00026 0.00014 -0.00039 0.00038 -0.00122 173 4XZ -0.00008 -0.00075 0.00153 0.00014 0.00079 174 4YZ 0.00007 0.00095 -0.00216 -0.00029 -0.00302 175 23 O 1S 0.00596 0.00575 -0.00817 0.02436 -0.02659 176 2S -0.01407 -0.01014 0.01261 -0.05495 0.06255 177 2PX 0.01231 -0.03855 0.07487 -0.08640 0.18839 178 2PY -0.00418 0.05525 -0.11973 0.18093 -0.16217 179 2PZ 0.02791 0.02649 -0.05513 0.07955 -0.08196 180 3S -0.01301 0.00859 -0.01458 -0.05865 0.03688 181 3PX 0.00717 -0.01945 0.03658 -0.06406 0.09282 182 3PY 0.00046 0.02442 -0.05737 0.08461 -0.09465 183 3PZ 0.01783 0.02158 -0.04411 0.06485 -0.05061 184 4XX 0.00065 -0.00134 0.00154 0.00850 0.00647 185 4YY 0.00004 -0.00264 0.00396 -0.00497 -0.00732 186 4ZZ -0.00123 -0.00114 0.00121 -0.00434 0.00361 187 4XY 0.00026 0.00528 -0.00877 0.00104 -0.00426 188 4XZ -0.00008 0.00346 -0.00613 0.00308 -0.01220 189 4YZ 0.00007 -0.00424 0.00848 -0.00941 0.00830 126 127 128 129 130 126 2PZ 0.42804 127 3S 0.01081 0.29976 128 3PX -0.00935 -0.00051 0.08172 129 3PY -0.03493 -0.06707 0.06146 0.12476 130 3PZ 0.11867 -0.00401 -0.02262 -0.03310 0.05431 131 4XX 0.01278 -0.00500 0.00234 -0.00044 0.00161 132 4YY 0.00767 -0.00903 -0.00351 0.00247 0.00219 133 4ZZ -0.01253 -0.00021 0.00049 0.00008 -0.00157 134 4XY -0.01029 -0.00357 -0.00012 -0.00042 -0.00122 135 4XZ 0.00743 0.01236 0.00033 -0.00582 0.00152 136 4YZ 0.00375 -0.00208 -0.00470 -0.00129 0.00261 137 17 C 1S 0.08149 0.00368 0.00504 0.00176 0.00213 138 2S -0.16744 0.02478 -0.01675 -0.00270 -0.01918 139 2PX -0.03102 -0.06412 0.08651 0.06753 -0.01934 140 2PY -0.01403 -0.04729 0.06605 0.10793 -0.01646 141 2PZ -0.32253 0.13774 0.03741 0.01351 -0.09538 142 3S -0.13774 -0.03680 -0.03435 -0.02455 0.00690 143 3PX -0.03741 -0.03435 0.04909 0.05315 -0.01742 144 3PY -0.01351 -0.02455 0.05315 0.06259 -0.01792 145 3PZ -0.09538 -0.00690 0.01742 0.01792 -0.01861 146 4XX 0.01074 -0.00908 0.00196 0.00425 0.00188 147 4YY 0.01249 -0.00353 -0.00175 -0.00135 0.00402 148 4ZZ -0.00768 0.01095 0.00132 -0.00199 -0.00317 149 4XY -0.00510 0.00359 0.00229 -0.00003 -0.00294 150 4XZ 0.00039 0.00473 0.00620 0.00509 -0.00302 151 4YZ -0.00508 -0.00647 0.00436 0.00819 -0.00235 152 18 H 1S 0.00494 -0.00403 -0.00178 0.00737 -0.00321 153 2S -0.00677 -0.02483 0.02143 0.03243 -0.01793 154 19 H 1S 0.16957 0.13428 0.06120 -0.02268 0.03640 155 2S 0.14225 0.04263 0.05495 0.00485 0.02192 156 20 H 1S 0.04264 -0.07012 0.00021 0.00642 0.02494 157 2S 0.07154 -0.06766 0.00149 0.00799 0.02647 158 21 H 1S 0.00702 0.03114 -0.00640 0.01291 0.01181 159 2S -0.00542 0.02964 -0.00349 0.01988 0.00733 160 22 O 1S -0.00188 -0.02204 0.00190 -0.00010 0.00840 161 2S 0.01745 0.04462 -0.00723 0.00143 -0.01356 162 2PX 0.04292 0.01854 -0.03841 -0.06053 0.04181 163 2PY -0.04110 0.03901 -0.00346 -0.06130 -0.00426 164 2PZ 0.05732 -0.12851 -0.02404 0.02258 0.07208 165 3S -0.02608 0.08733 0.00345 -0.00886 -0.03795 166 3PX 0.03220 0.02234 -0.03402 -0.05507 0.03131 167 3PY -0.02587 0.03136 -0.01115 -0.05162 0.00043 168 3PZ 0.04145 -0.08187 -0.01958 0.00997 0.05022 169 4XX 0.00273 -0.00196 0.00161 0.00144 0.00125 170 4YY 0.00359 0.00069 -0.00260 -0.00177 0.00133 171 4ZZ 0.00269 -0.00732 -0.00171 0.00045 0.00374 172 4XY 0.00119 -0.00026 0.00069 -0.00114 -0.00043 173 4XZ -0.00423 -0.00025 -0.00022 0.00006 0.00031 174 4YZ 0.00611 0.00006 -0.00009 -0.00314 0.00169 175 23 O 1S -0.00953 0.03492 -0.00953 0.00476 -0.01020 176 2S 0.03255 -0.08913 0.02438 -0.01373 0.02120 177 2PX 0.07735 0.08965 -0.03093 0.07252 0.03329 178 2PY -0.10593 -0.03541 0.03241 -0.03146 -0.01151 179 2PZ -0.03446 -0.06760 0.00630 0.02146 0.04809 180 3S -0.02898 -0.13469 0.02986 -0.02487 0.01207 181 3PX 0.04359 0.05651 -0.02964 0.03127 0.02424 182 3PY -0.05561 -0.00258 0.00691 -0.02167 0.00068 183 3PZ -0.03049 -0.05257 0.00931 0.01954 0.02863 184 4XX 0.00547 0.00370 0.00309 0.00569 0.00102 185 4YY 0.00643 0.00520 -0.00340 -0.00493 0.00303 186 4ZZ 0.00068 0.00233 -0.00113 -0.00108 -0.00265 187 4XY -0.00366 -0.00578 -0.00111 -0.00025 -0.00086 188 4XZ 0.00314 -0.00522 -0.00029 -0.00470 0.00169 189 4YZ -0.00376 0.00425 -0.00152 0.00179 -0.00214 131 132 133 134 135 131 4XX 0.00177 132 4YY -0.00051 0.00257 133 4ZZ -0.00036 -0.00066 0.00122 134 4XY -0.00049 -0.00029 0.00086 0.00159 135 4XZ 0.00000 -0.00050 0.00004 0.00008 0.00181 136 4YZ -0.00055 0.00076 -0.00008 -0.00038 -0.00056 137 17 C 1S 0.00376 0.00306 -0.00652 -0.00126 0.00093 138 2S -0.00872 -0.00698 0.01196 0.00299 -0.00176 139 2PX 0.00492 -0.00060 -0.00132 0.00098 -0.01358 140 2PY 0.00354 -0.00153 0.00050 0.00134 -0.00411 141 2PZ -0.01074 -0.01249 0.00768 0.00510 0.00039 142 3S -0.00908 -0.00353 0.01095 0.00359 -0.00473 143 3PX 0.00196 -0.00175 0.00132 0.00229 -0.00620 144 3PY 0.00425 -0.00135 -0.00199 -0.00003 -0.00509 145 3PZ -0.00188 -0.00402 0.00317 0.00294 -0.00302 146 4XX 0.00079 0.00019 -0.00031 -0.00011 -0.00019 147 4YY 0.00019 0.00068 -0.00030 -0.00006 0.00048 148 4ZZ -0.00031 -0.00030 -0.00012 -0.00025 -0.00008 149 4XY -0.00011 -0.00006 -0.00025 0.00001 -0.00019 150 4XZ 0.00019 -0.00048 0.00008 0.00019 0.00061 151 4YZ 0.00000 0.00013 -0.00009 -0.00031 -0.00058 152 18 H 1S 0.00291 -0.00398 -0.00002 -0.00022 -0.00136 153 2S 0.00705 -0.00782 0.00013 -0.00116 -0.00381 154 19 H 1S 0.00676 -0.00934 -0.00167 -0.00355 0.01346 155 2S 0.00845 -0.00724 -0.00147 -0.00266 0.01024 156 20 H 1S 0.00228 0.00263 0.00051 -0.00114 -0.00701 157 2S 0.00487 0.00349 -0.00296 -0.00216 -0.00665 158 21 H 1S -0.00334 0.00094 0.00056 0.00116 0.00005 159 2S -0.00572 0.00365 0.00073 0.00167 -0.00088 160 22 O 1S -0.00027 0.00001 -0.00112 -0.00024 -0.00031 161 2S 0.00067 0.00037 0.00166 0.00049 0.00054 162 2PX -0.00310 0.00257 0.00238 0.00090 0.00347 163 2PY -0.00288 0.00316 -0.00309 -0.00024 -0.00542 164 2PZ -0.00049 -0.00010 0.00537 0.00140 0.00364 165 3S -0.00036 -0.00164 0.00285 0.00291 0.00097 166 3PX -0.00229 0.00153 0.00135 0.00035 0.00313 167 3PY -0.00278 0.00260 -0.00146 -0.00006 -0.00252 168 3PZ -0.00066 -0.00019 0.00403 0.00124 0.00270 169 4XX 0.00005 0.00020 -0.00008 0.00004 -0.00041 170 4YY -0.00004 -0.00003 0.00007 -0.00008 0.00008 171 4ZZ -0.00002 0.00023 0.00005 -0.00014 0.00034 172 4XY 0.00022 0.00002 -0.00029 -0.00009 0.00008 173 4XZ -0.00031 -0.00011 0.00036 0.00015 0.00004 174 4YZ 0.00015 0.00042 -0.00039 -0.00011 -0.00019 175 23 O 1S -0.00090 -0.00322 0.00182 0.00505 0.00413 176 2S 0.00235 0.00839 -0.00409 -0.01161 -0.00922 177 2PX -0.02477 0.02940 -0.00565 -0.00341 -0.00085 178 2PY -0.01399 0.00944 0.00918 0.02005 0.01220 179 2PZ -0.00639 -0.01046 0.01653 0.01476 -0.00927 180 3S 0.00268 0.00467 -0.00025 -0.00972 -0.01448 181 3PX -0.01746 0.02040 -0.00316 -0.00065 0.00083 182 3PY -0.01125 0.00783 0.00558 0.01186 0.00699 183 3PZ -0.00437 -0.00632 0.01096 0.01042 -0.00564 184 4XX -0.00048 0.00039 0.00003 0.00023 0.00017 185 4YY 0.00019 -0.00032 -0.00004 -0.00006 0.00013 186 4ZZ 0.00032 0.00061 -0.00085 -0.00074 0.00074 187 4XY -0.00002 0.00006 0.00022 0.00065 0.00001 188 4XZ 0.00107 -0.00114 0.00030 0.00029 0.00010 189 4YZ 0.00030 -0.00057 -0.00024 -0.00079 -0.00053 136 137 138 139 140 136 4YZ 0.00157 137 17 C 1S -0.00011 2.05261 138 2S 0.00072 -0.06334 0.33256 139 2PX -0.00442 -0.01404 0.02170 0.37249 140 2PY -0.01306 0.01175 -0.01998 0.01905 0.35372 141 2PZ -0.00508 -0.00634 0.01501 -0.02886 0.03630 142 3S 0.00647 -0.17199 0.27275 0.02660 -0.08758 143 3PX -0.00436 -0.00674 0.02185 0.15200 0.07208 144 3PY -0.00819 0.02120 -0.04291 0.08694 0.18180 145 3PZ -0.00235 -0.00658 0.00325 0.01996 0.04956 146 4XX 0.00000 -0.01510 -0.00556 0.00454 -0.00141 147 4YY -0.00013 -0.01239 -0.01159 -0.01099 0.01052 148 4ZZ 0.00009 -0.01714 -0.00125 0.00529 -0.00616 149 4XY 0.00031 0.00382 -0.00899 0.00676 -0.00965 150 4XZ -0.00058 0.00389 -0.00798 -0.00865 0.01323 151 4YZ 0.00003 -0.00069 0.00120 0.01206 -0.00172 152 18 H 1S -0.00086 -0.00127 0.00250 -0.00590 0.00523 153 2S -0.00259 0.00095 -0.00190 0.02530 0.03556 154 19 H 1S -0.00634 0.01685 -0.03779 0.00218 0.01256 155 2S -0.00604 0.02111 -0.04292 -0.00607 0.02474 156 20 H 1S 0.00243 -0.06712 0.13219 0.18397 -0.07496 157 2S 0.00041 -0.01673 0.03913 0.16122 -0.03834 158 21 H 1S 0.00174 -0.00640 0.01541 -0.01456 0.02379 159 2S 0.00256 -0.00610 0.01495 -0.01428 0.04148 160 22 O 1S 0.00006 0.00575 -0.00817 0.02436 -0.02659 161 2S 0.00010 -0.01014 0.01261 -0.05495 0.06255 162 2PX -0.00420 -0.03855 0.07487 -0.08640 0.18839 163 2PY 0.00582 0.05525 -0.11973 0.18093 -0.16217 164 2PZ -0.00299 -0.02649 0.05513 -0.07955 0.08196 165 3S 0.00068 0.00859 -0.01458 -0.05865 0.03688 166 3PX -0.00166 -0.01945 0.03658 -0.06406 0.09282 167 3PY 0.00413 0.02442 -0.05737 0.08461 -0.09465 168 3PZ -0.00134 -0.02158 0.04411 -0.06485 0.05061 169 4XX -0.00011 -0.00134 0.00154 0.00850 0.00647 170 4YY 0.00054 -0.00264 0.00396 -0.00497 -0.00732 171 4ZZ -0.00036 -0.00114 0.00121 -0.00434 0.00361 172 4XY 0.00000 0.00528 -0.00877 0.00104 -0.00426 173 4XZ -0.00040 -0.00346 0.00613 -0.00308 0.01220 174 4YZ 0.00033 0.00424 -0.00848 0.00941 -0.00830 175 23 O 1S -0.00469 -0.00167 0.00506 -0.00720 0.00606 176 2S 0.01079 0.00707 -0.01595 0.01528 -0.01454 177 2PX 0.01651 -0.00043 0.00377 -0.05472 -0.05069 178 2PY -0.00448 -0.00948 0.02371 -0.03136 -0.05405 179 2PZ 0.01261 -0.02372 0.05641 -0.01760 0.02193 180 3S 0.01469 -0.00448 -0.00281 0.04174 -0.04409 181 3PX 0.01091 -0.00260 0.00728 -0.04921 -0.05535 182 3PY 0.00028 -0.00713 0.01771 -0.03640 -0.04781 183 3PZ 0.00711 -0.01440 0.03755 -0.00843 0.02403 184 4XX 0.00014 0.00100 -0.00105 0.00165 0.00402 185 4YY 0.00022 0.00035 -0.00011 -0.00422 -0.00296 186 4ZZ -0.00094 0.00145 -0.00240 -0.00110 -0.00041 187 4XY -0.00024 0.00014 -0.00039 0.00038 -0.00122 188 4XZ -0.00033 0.00075 -0.00153 -0.00014 -0.00079 189 4YZ 0.00006 -0.00095 0.00216 0.00029 0.00302 141 142 143 144 145 141 2PZ 0.42804 142 3S -0.01081 0.29976 143 3PX 0.00935 -0.00051 0.08172 144 3PY 0.03493 -0.06707 0.06146 0.12476 145 3PZ 0.11867 0.00401 0.02262 0.03310 0.05431 146 4XX -0.01278 -0.00500 0.00234 -0.00044 -0.00161 147 4YY -0.00767 -0.00903 -0.00351 0.00247 -0.00219 148 4ZZ 0.01253 -0.00021 0.00049 0.00008 0.00157 149 4XY 0.01029 -0.00357 -0.00012 -0.00042 0.00122 150 4XZ 0.00743 -0.01236 -0.00033 0.00582 0.00152 151 4YZ 0.00375 0.00208 0.00470 0.00129 0.00261 152 18 H 1S -0.00494 -0.00403 -0.00178 0.00737 0.00321 153 2S 0.00677 -0.02483 0.02143 0.03243 0.01793 154 19 H 1S -0.04264 -0.07012 0.00021 0.00642 -0.02494 155 2S -0.07154 -0.06766 0.00149 0.00799 -0.02647 156 20 H 1S -0.16957 0.13428 0.06120 -0.02268 -0.03640 157 2S -0.14225 0.04263 0.05495 0.00485 -0.02192 158 21 H 1S -0.00702 0.03114 -0.00640 0.01291 -0.01181 159 2S 0.00542 0.02964 -0.00349 0.01988 -0.00733 160 22 O 1S 0.00953 0.03492 -0.00953 0.00476 0.01020 161 2S -0.03255 -0.08913 0.02438 -0.01373 -0.02120 162 2PX -0.07735 0.08965 -0.03093 0.07252 -0.03329 163 2PY 0.10593 -0.03541 0.03241 -0.03146 0.01151 164 2PZ -0.03446 0.06760 -0.00630 -0.02146 0.04809 165 3S 0.02898 -0.13469 0.02986 -0.02487 -0.01207 166 3PX -0.04359 0.05651 -0.02964 0.03127 -0.02424 167 3PY 0.05561 -0.00258 0.00691 -0.02167 -0.00068 168 3PZ -0.03049 0.05257 -0.00931 -0.01954 0.02863 169 4XX -0.00547 0.00370 0.00309 0.00569 -0.00102 170 4YY -0.00643 0.00520 -0.00340 -0.00493 -0.00303 171 4ZZ -0.00068 0.00233 -0.00113 -0.00108 0.00265 172 4XY 0.00366 -0.00578 -0.00111 -0.00025 0.00086 173 4XZ 0.00314 0.00522 0.00029 0.00470 0.00169 174 4YZ -0.00376 -0.00425 0.00152 -0.00179 -0.00214 175 23 O 1S 0.00188 -0.02204 0.00190 -0.00010 -0.00840 176 2S -0.01745 0.04462 -0.00723 0.00143 0.01356 177 2PX -0.04292 0.01854 -0.03841 -0.06053 -0.04181 178 2PY 0.04110 0.03901 -0.00346 -0.06130 0.00426 179 2PZ 0.05732 0.12851 0.02404 -0.02258 0.07208 180 3S 0.02608 0.08733 0.00345 -0.00886 0.03795 181 3PX -0.03220 0.02234 -0.03402 -0.05507 -0.03131 182 3PY 0.02587 0.03136 -0.01115 -0.05162 -0.00043 183 3PZ 0.04145 0.08187 0.01958 -0.00997 0.05022 184 4XX -0.00273 -0.00196 0.00161 0.00144 -0.00125 185 4YY -0.00359 0.00069 -0.00260 -0.00177 -0.00133 186 4ZZ -0.00269 -0.00732 -0.00171 0.00045 -0.00374 187 4XY -0.00119 -0.00026 0.00069 -0.00114 0.00043 188 4XZ -0.00423 0.00025 0.00022 -0.00006 0.00031 189 4YZ 0.00611 -0.00006 0.00009 0.00314 0.00169 146 147 148 149 150 146 4XX 0.00177 147 4YY -0.00051 0.00257 148 4ZZ -0.00036 -0.00066 0.00122 149 4XY -0.00049 -0.00029 0.00086 0.00159 150 4XZ 0.00000 0.00050 -0.00004 -0.00008 0.00181 151 4YZ 0.00055 -0.00076 0.00008 0.00038 -0.00056 152 18 H 1S 0.00291 -0.00398 -0.00002 -0.00022 0.00136 153 2S 0.00705 -0.00782 0.00013 -0.00116 0.00381 154 19 H 1S 0.00228 0.00263 0.00051 -0.00114 0.00701 155 2S 0.00487 0.00349 -0.00296 -0.00216 0.00665 156 20 H 1S 0.00676 -0.00934 -0.00167 -0.00355 -0.01346 157 2S 0.00845 -0.00724 -0.00147 -0.00266 -0.01024 158 21 H 1S -0.00334 0.00094 0.00056 0.00116 -0.00005 159 2S -0.00572 0.00365 0.00073 0.00167 0.00088 160 22 O 1S -0.00090 -0.00322 0.00182 0.00505 -0.00413 161 2S 0.00235 0.00839 -0.00409 -0.01161 0.00922 162 2PX -0.02477 0.02940 -0.00565 -0.00341 0.00085 163 2PY -0.01399 0.00944 0.00918 0.02005 -0.01220 164 2PZ 0.00639 0.01046 -0.01653 -0.01476 -0.00927 165 3S 0.00268 0.00467 -0.00025 -0.00972 0.01448 166 3PX -0.01746 0.02040 -0.00316 -0.00065 -0.00083 167 3PY -0.01125 0.00783 0.00558 0.01186 -0.00699 168 3PZ 0.00437 0.00632 -0.01096 -0.01042 -0.00564 169 4XX -0.00048 0.00039 0.00003 0.00023 -0.00017 170 4YY 0.00019 -0.00032 -0.00004 -0.00006 -0.00013 171 4ZZ 0.00032 0.00061 -0.00085 -0.00074 -0.00074 172 4XY -0.00002 0.00006 0.00022 0.00065 -0.00001 173 4XZ -0.00107 0.00114 -0.00030 -0.00029 0.00010 174 4YZ -0.00030 0.00057 0.00024 0.00079 -0.00053 175 23 O 1S -0.00027 0.00001 -0.00112 -0.00024 0.00031 176 2S 0.00067 0.00037 0.00166 0.00049 -0.00054 177 2PX -0.00310 0.00257 0.00238 0.00090 -0.00347 178 2PY -0.00288 0.00316 -0.00309 -0.00024 0.00542 179 2PZ 0.00049 0.00010 -0.00537 -0.00140 0.00364 180 3S -0.00036 -0.00164 0.00285 0.00291 -0.00097 181 3PX -0.00229 0.00153 0.00135 0.00035 -0.00313 182 3PY -0.00278 0.00260 -0.00146 -0.00006 0.00252 183 3PZ 0.00066 0.00019 -0.00403 -0.00124 0.00270 184 4XX 0.00005 0.00020 -0.00008 0.00004 0.00041 185 4YY -0.00004 -0.00003 0.00007 -0.00008 -0.00008 186 4ZZ -0.00002 0.00023 0.00005 -0.00014 -0.00034 187 4XY 0.00022 0.00002 -0.00029 -0.00009 -0.00008 188 4XZ 0.00031 0.00011 -0.00036 -0.00015 0.00004 189 4YZ -0.00015 -0.00042 0.00039 0.00011 -0.00019 151 152 153 154 155 151 4YZ 0.00157 152 18 H 1S 0.00086 0.22402 153 2S 0.00259 0.19018 0.21160 154 19 H 1S -0.00243 0.00316 0.00886 0.21512 155 2S -0.00041 0.01187 0.02654 0.15898 0.14254 156 20 H 1S 0.00634 0.00316 0.00886 -0.00991 -0.00501 157 2S 0.00604 0.01187 0.02654 -0.00501 -0.00013 158 21 H 1S -0.00174 -0.04283 -0.08778 -0.00859 -0.02133 159 2S -0.00256 -0.07923 -0.11039 -0.01971 -0.03375 160 22 O 1S 0.00469 0.00800 0.00099 -0.00279 -0.00197 161 2S -0.01079 -0.02060 -0.00589 0.00879 0.00719 162 2PX -0.01651 -0.05218 -0.13130 0.00864 -0.00699 163 2PY 0.00448 -0.06403 -0.12383 -0.02792 -0.05716 164 2PZ 0.01261 -0.01287 -0.03427 0.02038 0.04583 165 3S -0.01469 -0.03249 0.00358 0.01002 -0.00121 166 3PX -0.01091 -0.04857 -0.10797 0.00677 -0.00660 167 3PY -0.00028 -0.05656 -0.09830 -0.02086 -0.04128 168 3PZ 0.00711 -0.00786 -0.02122 0.01408 0.02973 169 4XX -0.00014 -0.00300 -0.00390 -0.00004 -0.00076 170 4YY -0.00022 0.00535 0.00405 -0.00019 0.00011 171 4ZZ 0.00094 -0.00056 -0.00324 0.00068 0.00223 172 4XY 0.00024 0.00171 0.00188 0.00087 0.00097 173 4XZ -0.00033 0.00049 -0.00198 -0.00058 -0.00074 174 4YZ 0.00006 0.00115 -0.00318 0.00091 -0.00028 175 23 O 1S -0.00006 0.00800 0.00099 0.01282 0.01379 176 2S -0.00010 -0.02060 -0.00589 -0.02690 -0.02820 177 2PX 0.00420 -0.05218 -0.13130 -0.05199 -0.09373 178 2PY -0.00582 -0.06403 -0.12383 0.01029 0.00387 179 2PZ -0.00299 0.01287 0.03427 -0.02051 -0.02785 180 3S -0.00068 -0.03249 0.00358 -0.06286 -0.05494 181 3PX 0.00166 -0.04857 -0.10797 -0.04015 -0.06768 182 3PY -0.00413 -0.05656 -0.09830 -0.00200 -0.01336 183 3PZ -0.00134 0.00786 0.02122 -0.01346 -0.01588 184 4XX 0.00011 -0.00300 -0.00390 0.00410 0.00236 185 4YY -0.00054 0.00535 0.00405 0.00262 0.00065 186 4ZZ 0.00036 -0.00056 -0.00324 0.00078 0.00208 187 4XY 0.00000 0.00171 0.00188 -0.00342 -0.00108 188 4XZ -0.00040 -0.00049 0.00198 0.00327 0.00477 189 4YZ 0.00033 -0.00115 0.00318 -0.00297 -0.00282 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.15898 0.14254 158 21 H 1S -0.00859 -0.02133 0.22383 159 2S -0.01971 -0.03375 0.16993 0.15543 160 22 O 1S 0.01282 0.01379 0.01124 0.00726 2.07561 161 2S -0.02690 -0.02820 -0.02518 -0.01492 -0.17780 162 2PX -0.05199 -0.09373 0.06394 0.11719 0.01475 163 2PY 0.01029 0.00387 0.00181 0.02321 -0.00635 164 2PZ 0.02051 0.02785 -0.01430 -0.03434 0.03934 165 3S -0.06286 -0.05494 -0.05215 -0.03218 -0.24635 166 3PX -0.04015 -0.06768 0.05251 0.08468 0.01068 167 3PY -0.00200 -0.01336 0.01059 0.03133 -0.00454 168 3PZ 0.01346 0.01588 -0.00658 -0.02008 0.02576 169 4XX 0.00410 0.00236 0.00490 0.00625 -0.01277 170 4YY 0.00262 0.00065 0.00088 -0.00048 -0.01619 171 4ZZ 0.00078 0.00208 0.00015 -0.00212 -0.01262 172 4XY -0.00342 -0.00108 -0.00491 -0.00411 0.00340 173 4XZ -0.00327 -0.00477 -0.00201 0.00132 0.00109 174 4YZ 0.00297 0.00282 0.00129 0.00065 -0.00166 175 23 O 1S -0.00279 -0.00197 0.01124 0.00726 0.00077 176 2S 0.00879 0.00719 -0.02518 -0.01492 -0.00160 177 2PX 0.00864 -0.00699 0.06394 0.11719 0.00309 178 2PY -0.02792 -0.05716 0.00181 0.02321 -0.00910 179 2PZ -0.02038 -0.04583 0.01430 0.03434 -0.01112 180 3S 0.01002 -0.00121 -0.05215 -0.03218 -0.01101 181 3PX 0.00677 -0.00660 0.05251 0.08468 0.00396 182 3PY -0.02086 -0.04128 0.01059 0.03133 -0.01177 183 3PZ -0.01408 -0.02973 0.00658 0.02008 -0.00498 184 4XX -0.00004 -0.00076 0.00490 0.00625 -0.00004 185 4YY -0.00019 0.00011 0.00088 -0.00048 0.00000 186 4ZZ 0.00068 0.00223 0.00015 -0.00212 0.00031 187 4XY 0.00087 0.00097 -0.00491 -0.00411 -0.00039 188 4XZ 0.00058 0.00074 0.00201 -0.00132 -0.00056 189 4YZ -0.00091 0.00028 -0.00129 -0.00065 0.00099 161 162 163 164 165 161 2S 0.50274 162 2PX -0.02198 0.74389 163 2PY 0.01601 0.12919 0.61889 164 2PZ -0.07419 0.00015 -0.05188 0.66752 165 3S 0.59441 -0.11223 0.01663 -0.21222 0.76073 166 3PX -0.01636 0.49385 0.13506 0.00834 -0.07661 167 3PY 0.01073 0.14984 0.37207 -0.06152 0.01065 168 3PZ -0.04950 0.00045 -0.05988 0.42596 -0.13516 169 4XX -0.00781 0.01862 0.00492 -0.00627 -0.01081 170 4YY -0.00080 -0.00255 -0.00623 -0.00495 -0.00067 171 4ZZ -0.00841 -0.00096 -0.00036 0.04101 -0.01783 172 4XY -0.00727 -0.00374 0.00844 -0.00122 -0.00700 173 4XZ -0.00217 0.02953 0.00342 0.00833 -0.00677 174 4YZ 0.00377 0.00501 0.02715 -0.00460 0.00352 175 23 O 1S -0.00160 0.00309 -0.00910 0.01112 -0.01101 176 2S 0.00452 -0.00327 0.01813 -0.02883 0.02307 177 2PX -0.00327 -0.01315 0.01636 0.00429 -0.01882 178 2PY 0.01813 0.01636 0.00974 0.00656 0.07521 179 2PZ 0.02883 -0.00429 -0.00656 0.13503 0.06165 180 3S 0.02307 -0.01882 0.07521 -0.06165 0.06979 181 3PX -0.00690 -0.01054 0.01001 0.00411 -0.01400 182 3PY 0.02563 0.01559 0.02103 0.00494 0.06315 183 3PZ 0.01321 -0.00628 -0.01230 0.10395 0.03228 184 4XX 0.00051 0.00134 -0.00203 -0.00079 0.00033 185 4YY 0.00009 0.00262 -0.00255 -0.00359 0.00030 186 4ZZ -0.00108 0.00063 0.00115 0.00255 -0.00505 187 4XY 0.00093 -0.00269 -0.00036 0.00260 0.00163 188 4XZ 0.00137 0.00084 -0.00055 0.00314 0.00165 189 4YZ -0.00234 -0.00156 -0.00159 -0.00245 -0.00364 166 167 168 169 170 166 3PX 0.33563 167 3PY 0.12924 0.23553 168 3PZ 0.00428 -0.05356 0.27451 169 4XX 0.01189 0.00471 -0.00415 0.00115 170 4YY -0.00185 -0.00334 -0.00251 0.00002 0.00074 171 4ZZ 0.00021 -0.00225 0.02579 -0.00029 -0.00028 172 4XY -0.00178 0.00439 -0.00133 -0.00011 -0.00011 173 4XZ 0.01899 0.00422 0.00517 0.00061 -0.00027 174 4YZ 0.00536 0.01606 -0.00407 0.00025 -0.00009 175 23 O 1S 0.00396 -0.01177 0.00498 -0.00004 0.00000 176 2S -0.00690 0.02563 -0.01321 0.00051 0.00009 177 2PX -0.01054 0.01559 0.00628 0.00134 0.00262 178 2PY 0.01001 0.02103 0.01230 -0.00203 -0.00255 179 2PZ -0.00411 -0.00494 0.10395 0.00079 0.00359 180 3S -0.01400 0.06315 -0.03228 0.00033 0.00030 181 3PX -0.00576 0.01263 0.00650 0.00048 0.00182 182 3PY 0.01263 0.02454 0.00922 -0.00127 -0.00108 183 3PZ -0.00650 -0.00922 0.07744 0.00037 0.00177 184 4XX 0.00048 -0.00127 -0.00037 0.00030 0.00001 185 4YY 0.00182 -0.00108 -0.00177 0.00001 0.00036 186 4ZZ 0.00090 0.00019 0.00042 -0.00023 -0.00033 187 4XY -0.00200 -0.00074 0.00161 -0.00017 -0.00003 188 4XZ 0.00130 -0.00027 0.00232 -0.00001 0.00004 189 4YZ -0.00105 -0.00128 -0.00200 0.00004 -0.00004 171 172 173 174 175 171 4ZZ 0.00293 172 4XY 0.00005 0.00055 173 4XZ 0.00043 -0.00011 0.00156 174 4YZ -0.00013 0.00035 -0.00006 0.00154 175 23 O 1S 0.00031 -0.00039 0.00056 -0.00099 2.07561 176 2S -0.00108 0.00093 -0.00137 0.00234 -0.17780 177 2PX 0.00063 -0.00269 -0.00084 0.00156 0.01475 178 2PY 0.00115 -0.00036 0.00055 0.00159 -0.00635 179 2PZ -0.00255 -0.00260 0.00314 -0.00245 -0.03934 180 3S -0.00505 0.00163 -0.00165 0.00364 -0.24635 181 3PX 0.00090 -0.00200 -0.00130 0.00105 0.01068 182 3PY 0.00019 -0.00074 0.00027 0.00128 -0.00454 183 3PZ -0.00042 -0.00161 0.00232 -0.00200 -0.02576 184 4XX -0.00023 -0.00017 0.00001 -0.00004 -0.01277 185 4YY -0.00033 -0.00003 -0.00004 0.00004 -0.01619 186 4ZZ 0.00088 0.00012 -0.00005 0.00016 -0.01262 187 4XY 0.00012 0.00010 0.00001 -0.00001 0.00340 188 4XZ 0.00005 -0.00001 -0.00017 0.00006 -0.00109 189 4YZ -0.00016 0.00001 0.00006 -0.00043 0.00166 176 177 178 179 180 176 2S 0.50274 177 2PX -0.02198 0.74389 178 2PY 0.01601 0.12919 0.61889 179 2PZ 0.07419 -0.00015 0.05188 0.66752 180 3S 0.59441 -0.11223 0.01663 0.21222 0.76073 181 3PX -0.01636 0.49385 0.13506 -0.00834 -0.07661 182 3PY 0.01073 0.14984 0.37207 0.06152 0.01065 183 3PZ 0.04950 -0.00045 0.05988 0.42596 0.13516 184 4XX -0.00781 0.01862 0.00492 0.00627 -0.01081 185 4YY -0.00080 -0.00255 -0.00623 0.00495 -0.00067 186 4ZZ -0.00841 -0.00096 -0.00036 -0.04101 -0.01783 187 4XY -0.00727 -0.00374 0.00844 0.00122 -0.00700 188 4XZ 0.00217 -0.02953 -0.00342 0.00833 0.00677 189 4YZ -0.00377 -0.00501 -0.02715 -0.00460 -0.00352 181 182 183 184 185 181 3PX 0.33563 182 3PY 0.12924 0.23553 183 3PZ -0.00428 0.05356 0.27451 184 4XX 0.01189 0.00471 0.00415 0.00115 185 4YY -0.00185 -0.00334 0.00251 0.00002 0.00074 186 4ZZ 0.00021 -0.00225 -0.02579 -0.00029 -0.00028 187 4XY -0.00178 0.00439 0.00133 -0.00011 -0.00011 188 4XZ -0.01899 -0.00422 0.00517 -0.00061 0.00027 189 4YZ -0.00536 -0.01606 -0.00407 -0.00025 0.00009 186 187 188 189 186 4ZZ 0.00293 187 4XY 0.00005 0.00055 188 4XZ -0.00043 0.00011 0.00156 189 4YZ 0.00013 -0.00035 -0.00006 0.00154 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.01338 0.32600 3 2PX 0.00000 0.00000 0.39185 4 2PY 0.00000 0.00000 0.00000 0.34895 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41139 6 3S -0.03626 0.23449 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09432 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11484 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07561 10 4XX -0.00109 -0.00530 0.00000 0.00000 0.00000 11 4YY -0.00092 -0.00901 0.00000 0.00000 0.00000 12 4ZZ -0.00146 0.00117 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00197 0.03104 0.00025 0.00168 0.09662 17 2S -0.00122 0.01265 -0.00001 0.00088 0.06397 18 3 C 1S 0.00000 -0.00055 -0.00217 -0.00010 -0.00069 19 2S -0.00060 0.01175 0.03226 0.00159 0.00980 20 2PX -0.00230 0.03309 0.03731 0.00939 0.02653 21 2PY -0.00008 0.00109 0.01190 0.01558 -0.00035 22 2PZ -0.00064 0.00958 0.02710 0.00035 -0.00036 23 3S 0.00057 0.00549 0.01333 0.00072 0.01080 24 3PX -0.00061 0.01568 0.00074 0.00447 0.00875 25 3PY 0.00019 -0.00087 0.00536 0.02581 -0.00098 26 3PZ -0.00040 0.00362 0.01498 -0.00025 0.00130 27 4XX -0.00012 0.00170 -0.00077 0.00041 0.00200 28 4YY 0.00001 -0.00036 -0.00062 0.00004 -0.00019 29 4ZZ 0.00001 -0.00045 -0.00070 -0.00002 -0.00027 30 4XY -0.00002 0.00017 0.00021 0.00110 0.00021 31 4XZ -0.00014 0.00145 0.00176 0.00028 -0.00003 32 4YZ -0.00001 0.00010 0.00029 0.00035 0.00000 33 4 H 1S 0.00000 -0.00021 -0.00066 -0.00005 0.00000 34 2S 0.00026 -0.00353 -0.01002 -0.00095 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00009 -0.00016 0.00000 -0.00024 37 2PX 0.00000 -0.00005 -0.00005 -0.00001 -0.00005 38 2PY 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 39 2PZ 0.00000 -0.00030 -0.00036 0.00000 -0.00052 40 3S -0.00001 -0.00108 0.00148 -0.00004 -0.00519 41 3PX -0.00009 0.00033 0.00049 -0.00020 0.00027 42 3PY 0.00000 -0.00010 0.00004 -0.00102 0.00000 43 3PZ 0.00010 -0.00226 0.00101 -0.00028 -0.00558 44 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00002 0.00003 0.00001 0.00006 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00003 0.00003 0.00001 0.00008 49 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00013 0.00034 -0.00001 0.00019 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00002 0.00000 0.00000 -0.00006 54 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 56 2PZ 0.00000 -0.00006 0.00000 0.00000 -0.00019 57 3S 0.00007 -0.00081 0.00000 0.00000 -0.00121 58 3PX 0.00000 0.00000 -0.00080 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 -0.00162 0.00000 60 3PZ 0.00010 -0.00055 0.00000 0.00000 0.00107 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00000 0.00006 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00002 -0.00002 -0.00008 71 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 72 2PY 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 73 2PZ 0.00000 -0.00011 -0.00006 -0.00011 -0.00027 74 3S -0.00001 -0.00053 -0.00080 0.00050 -0.00351 75 3PX 0.00000 -0.00033 0.00003 0.00000 -0.00042 76 3PY 0.00000 -0.00025 -0.00033 0.00003 -0.00004 77 3PZ 0.00009 -0.00230 -0.00096 -0.00058 -0.00465 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 83 4YZ 0.00000 0.00001 0.00001 0.00000 0.00002 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00008 0.00016 0.00000 0.00015 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00006 0.00001 0.00021 0.00010 88 12 C 1S 0.00000 -0.00020 -0.00060 -0.00048 -0.00024 89 2S -0.00020 0.00515 0.01170 0.00949 0.00422 90 2PX -0.00062 0.01221 0.00976 0.01972 0.00705 91 2PY -0.00064 0.01324 0.02214 0.00745 0.00781 92 2PZ -0.00019 0.00380 0.00603 0.00741 -0.00061 93 3S 0.00028 0.00640 0.01788 0.00841 0.01039 94 3PX -0.00061 0.01010 -0.00081 0.01285 0.00454 95 3PY -0.00067 0.01063 0.01371 -0.00107 0.00493 96 3PZ -0.00022 0.00175 0.00356 0.00521 0.00043 97 4XX -0.00001 0.00030 -0.00066 0.00102 0.00026 98 4YY -0.00001 0.00020 0.00081 -0.00058 0.00027 99 4ZZ 0.00000 -0.00018 -0.00016 -0.00015 -0.00006 100 4XY -0.00007 0.00120 0.00044 0.00038 0.00065 101 4XZ -0.00003 0.00043 0.00025 0.00066 0.00003 102 4YZ -0.00003 0.00045 0.00068 0.00019 0.00003 103 13 H 1S 0.00000 -0.00014 -0.00050 -0.00004 0.00000 104 2S 0.00018 -0.00271 -0.00843 0.00023 -0.00011 105 14 H 1S 0.00000 -0.00018 -0.00009 -0.00038 -0.00001 106 2S 0.00017 -0.00314 -0.00069 -0.00668 -0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00002 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 127 3S 0.00000 -0.00024 0.00006 -0.00001 -0.00053 128 3PX 0.00000 -0.00029 0.00002 -0.00014 -0.00013 129 3PY 0.00001 -0.00037 -0.00034 -0.00015 -0.00023 130 3PZ -0.00001 -0.00005 0.00026 0.00030 -0.00029 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00009 0.00006 0.00020 0.00001 139 2PX 0.00000 0.00007 0.00032 0.00122 0.00012 140 2PY 0.00000 0.00003 0.00077 0.00187 0.00027 141 2PZ 0.00000 -0.00002 0.00006 0.00023 -0.00001 142 3S 0.00014 -0.00004 -0.00004 0.00261 0.00094 143 3PX 0.00002 0.00072 0.00028 0.00580 0.00057 144 3PY 0.00009 -0.00126 0.00484 0.00616 0.00128 145 3PZ 0.00000 -0.00033 0.00095 0.00210 0.00017 146 4XX 0.00000 0.00000 -0.00001 -0.00002 0.00000 147 4YY 0.00000 0.00003 0.00007 0.00008 0.00002 148 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00003 0.00003 0.00011 0.00001 150 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 151 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00005 0.00005 0.00004 156 20 H 1S 0.00000 -0.00002 -0.00005 -0.00004 0.00000 157 2S 0.00003 -0.00061 -0.00194 -0.00176 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 -0.00007 0.00000 -0.00041 0.00000 166 3PX 0.00000 -0.00002 0.00006 -0.00019 0.00000 167 3PY 0.00000 -0.00022 -0.00006 -0.00135 -0.00002 168 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29354 7 3PX 0.00000 0.08688 8 3PY 0.00000 0.00000 0.13458 9 3PZ 0.00000 0.00000 0.00000 0.05435 10 4XX -0.00501 0.00000 0.00000 0.00000 0.00134 11 4YY -0.00634 0.00000 0.00000 0.00000 0.00007 12 4ZZ 0.00257 0.00000 0.00000 0.00000 -0.00028 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04211 0.00025 0.00016 0.04339 -0.00121 17 2S 0.02299 -0.00009 -0.00061 0.04211 -0.00286 18 3 C 1S -0.00073 -0.00155 0.00003 -0.00067 -0.00014 19 2S 0.01369 0.01812 -0.00012 0.00769 0.00189 20 2PX 0.03439 0.00354 0.00427 0.01065 -0.00092 21 2PY 0.00012 0.00651 0.02858 -0.00075 0.00050 22 2PZ 0.00626 0.01220 -0.00001 -0.00083 0.00199 23 3S -0.01157 0.00210 0.00067 0.00480 0.00253 24 3PX 0.01608 0.00065 0.00457 0.00413 -0.00076 25 3PY -0.00246 0.00505 0.04680 -0.00117 0.00049 26 3PZ 0.00205 0.01102 -0.00111 0.00079 0.00106 27 4XX 0.00204 -0.00084 0.00052 0.00077 0.00004 28 4YY -0.00084 -0.00018 -0.00011 -0.00027 -0.00002 29 4ZZ -0.00065 -0.00048 -0.00014 -0.00054 -0.00012 30 4XY 0.00000 0.00003 0.00069 0.00000 0.00005 31 4XZ 0.00074 0.00010 0.00003 0.00005 -0.00009 32 4YZ 0.00005 0.00009 0.00034 0.00000 -0.00002 33 4 H 1S -0.00370 -0.00328 0.00035 -0.00008 0.00009 34 2S -0.01436 -0.01419 0.00090 -0.00023 0.00050 35 5 C 1S 0.00005 0.00007 0.00000 0.00007 0.00000 36 2S -0.00115 -0.00140 -0.00001 -0.00138 -0.00001 37 2PX -0.00166 -0.00021 -0.00016 -0.00015 0.00000 38 2PY -0.00026 -0.00034 -0.00115 -0.00035 0.00000 39 2PZ -0.00152 -0.00242 -0.00027 0.00058 -0.00002 40 3S -0.00123 0.00329 -0.00079 -0.00657 -0.00011 41 3PX -0.00104 -0.00058 -0.00076 0.00089 0.00000 42 3PY -0.00022 -0.00048 -0.00494 -0.00034 0.00003 43 3PZ -0.00338 0.00197 -0.00136 -0.00205 -0.00016 44 4XX 0.00003 0.00011 -0.00003 0.00007 0.00000 45 4YY 0.00003 -0.00001 0.00001 0.00000 0.00000 46 4ZZ 0.00012 -0.00003 0.00003 0.00017 0.00000 47 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 48 4XZ 0.00022 0.00003 0.00003 0.00021 0.00000 49 4YZ 0.00000 0.00006 0.00022 -0.00001 0.00000 50 6 H 1S 0.00011 0.00019 0.00000 0.00005 0.00000 51 2S 0.00160 0.00242 -0.00013 0.00099 0.00001 52 7 C 1S 0.00007 0.00000 0.00000 0.00010 0.00000 53 2S -0.00081 0.00000 0.00000 -0.00055 0.00000 54 2PX 0.00000 -0.00080 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 -0.00162 0.00000 0.00000 56 2PZ -0.00121 0.00000 0.00000 0.00107 0.00000 57 3S -0.00459 0.00000 0.00000 -0.00156 0.00001 58 3PX 0.00000 -0.00320 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 -0.00866 0.00000 0.00000 60 3PZ -0.00156 0.00000 0.00000 0.00452 -0.00002 61 4XX 0.00001 0.00000 0.00000 -0.00002 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00002 0.00000 0.00000 -0.00003 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 68 2S 0.00022 0.00001 0.00003 -0.00012 0.00000 69 9 C 1S 0.00000 0.00003 0.00000 0.00004 0.00000 70 2S -0.00029 -0.00047 -0.00019 -0.00092 0.00000 71 2PX -0.00023 0.00002 -0.00017 0.00066 0.00000 72 2PY 0.00030 -0.00065 0.00004 0.00112 0.00000 73 2PZ -0.00115 -0.00094 -0.00077 -0.00110 -0.00001 74 3S -0.00131 -0.00390 0.00307 -0.00620 -0.00006 75 3PX -0.00082 0.00059 -0.00001 0.00054 0.00001 76 3PY 0.00110 -0.00137 0.00056 0.00211 -0.00001 77 3PZ -0.00452 -0.00237 -0.00001 -0.00397 -0.00012 78 4XX 0.00001 0.00003 -0.00008 -0.00003 0.00000 79 4YY -0.00002 -0.00002 0.00010 0.00000 0.00000 80 4ZZ 0.00002 0.00003 -0.00010 0.00004 0.00000 81 4XY -0.00001 0.00000 0.00000 0.00002 0.00000 82 4XZ 0.00004 0.00000 0.00005 0.00002 0.00000 83 4YZ 0.00001 0.00006 0.00000 0.00000 0.00000 84 10 H 1S 0.00005 0.00007 0.00000 -0.00004 0.00000 85 2S 0.00050 0.00109 -0.00026 -0.00014 0.00000 86 11 H 1S -0.00003 0.00004 0.00020 -0.00011 0.00000 87 2S -0.00016 0.00028 0.00182 -0.00020 0.00001 88 12 C 1S 0.00005 -0.00038 -0.00012 -0.00021 -0.00001 89 2S 0.00399 0.00604 0.00415 0.00297 0.00022 90 2PX 0.01394 -0.00057 0.00690 0.00184 -0.00077 91 2PY 0.01012 0.01048 -0.00083 0.00089 0.00060 92 2PZ 0.00280 0.00316 0.00414 -0.00148 0.00030 93 3S -0.00481 0.01216 -0.00513 0.00621 0.00064 94 3PX 0.00943 -0.00343 0.00661 0.00083 -0.00074 95 3PY 0.00531 0.00828 -0.00501 0.00062 0.00079 96 3PZ 0.00027 0.00153 0.00442 -0.00069 0.00021 97 4XX -0.00007 -0.00087 0.00173 0.00001 0.00005 98 4YY 0.00088 0.00124 -0.00132 0.00038 -0.00009 99 4ZZ -0.00033 -0.00033 0.00012 -0.00035 -0.00003 100 4XY 0.00057 0.00000 0.00000 0.00006 -0.00002 101 4XZ 0.00022 0.00000 0.00015 0.00011 -0.00003 102 4YZ 0.00016 0.00018 0.00000 0.00014 0.00000 103 13 H 1S -0.00280 -0.00303 0.00059 0.00001 0.00011 104 2S -0.01128 -0.01434 0.00426 -0.00019 0.00103 105 14 H 1S -0.00075 -0.00047 -0.00497 0.00025 -0.00001 106 2S -0.00116 0.00030 -0.01771 0.00063 -0.00025 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 111 2PZ 0.00001 0.00000 0.00003 0.00000 0.00000 112 3S 0.00004 0.00001 0.00019 0.00001 0.00000 113 3PX 0.00000 0.00006 -0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00011 -0.00007 0.00000 115 3PZ 0.00003 0.00001 0.00052 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S -0.00003 -0.00009 -0.00021 -0.00001 0.00000 124 2PX -0.00007 0.00000 -0.00043 0.00017 0.00000 125 2PY 0.00006 0.00001 -0.00027 0.00037 0.00000 126 2PZ -0.00004 -0.00034 -0.00041 0.00007 0.00000 127 3S -0.00063 0.00002 -0.00028 -0.00030 0.00000 128 3PX -0.00048 -0.00008 -0.00121 0.00043 0.00001 129 3PY 0.00011 -0.00058 -0.00120 0.00116 0.00004 130 3PZ -0.00066 0.00013 0.00185 -0.00036 -0.00003 131 4XX 0.00000 0.00000 0.00001 -0.00002 0.00000 132 4YY 0.00001 0.00000 -0.00002 0.00003 0.00000 133 4ZZ 0.00001 0.00000 0.00001 0.00001 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00001 0.00000 135 4XZ 0.00001 0.00001 0.00006 0.00001 0.00000 136 4YZ 0.00000 0.00004 0.00006 0.00002 0.00000 137 17 C 1S 0.00005 -0.00008 0.00000 -0.00001 0.00000 138 2S -0.00009 0.00091 0.00035 0.00032 0.00000 139 2PX 0.00158 0.00060 0.00586 0.00076 0.00000 140 2PY -0.00022 0.00443 0.00670 0.00053 0.00001 141 2PZ -0.00008 0.00082 0.00092 0.00001 0.00000 142 3S 0.00281 0.00257 0.00466 0.00185 0.00001 143 3PX 0.00367 -0.00078 0.01035 0.00121 -0.00002 144 3PY -0.00116 0.00994 0.00921 0.00120 0.00010 145 3PZ -0.00008 0.00215 0.00428 -0.00005 -0.00004 146 4XX -0.00023 -0.00011 -0.00020 -0.00011 0.00000 147 4YY 0.00050 0.00046 0.00053 0.00019 0.00000 148 4ZZ -0.00008 -0.00009 -0.00013 -0.00002 0.00000 149 4XY 0.00008 0.00003 0.00028 0.00004 0.00000 150 4XZ 0.00002 0.00000 0.00007 0.00000 0.00000 151 4YZ -0.00001 0.00003 0.00005 0.00004 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00003 -0.00001 -0.00004 -0.00002 0.00000 154 19 H 1S 0.00001 0.00002 0.00004 -0.00001 0.00000 155 2S 0.00013 0.00058 0.00076 -0.00011 0.00000 156 20 H 1S -0.00085 -0.00053 -0.00135 -0.00001 0.00000 157 2S -0.00506 -0.00547 -0.00782 -0.00004 0.00011 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00009 -0.00002 0.00008 0.00007 0.00000 160 22 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 161 2S 0.00003 -0.00005 -0.00020 0.00002 0.00000 162 2PX -0.00010 0.00014 -0.00016 -0.00002 0.00000 163 2PY -0.00041 -0.00013 -0.00134 -0.00007 0.00000 164 2PZ -0.00001 0.00000 0.00003 -0.00003 0.00000 165 3S -0.00081 -0.00035 -0.00262 0.00001 0.00000 166 3PX -0.00072 0.00126 -0.00104 -0.00009 0.00000 167 3PY -0.00356 -0.00072 -0.00698 -0.00044 0.00000 168 3PZ -0.00006 -0.00002 0.00021 -0.00023 0.00000 169 4XX 0.00002 0.00000 -0.00002 0.00000 0.00000 170 4YY 0.00001 0.00002 0.00023 0.00000 0.00000 171 4ZZ 0.00002 0.00000 -0.00004 0.00000 0.00000 172 4XY 0.00000 -0.00001 0.00002 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 -0.00002 0.00000 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S -0.00003 0.00000 0.00012 -0.00004 0.00000 181 3PX 0.00000 0.00001 0.00001 -0.00002 0.00000 182 3PY -0.00007 0.00000 0.00007 -0.00023 0.00000 183 3PZ -0.00004 0.00002 0.00013 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00127 12 4ZZ -0.00013 0.00185 13 4XY 0.00000 0.00000 0.00090 14 4XZ 0.00000 0.00000 0.00000 0.00071 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 16 2 H 1S -0.00100 0.00749 0.00001 0.00002 0.00018 17 2S -0.00193 0.00678 0.00000 0.00001 0.00003 18 3 C 1S 0.00001 0.00002 -0.00002 -0.00013 -0.00001 19 2S -0.00053 -0.00045 0.00017 0.00141 0.00009 20 2PX -0.00091 -0.00035 0.00019 0.00193 0.00026 21 2PY 0.00006 -0.00001 0.00134 0.00027 0.00029 22 2PZ -0.00020 -0.00025 0.00012 -0.00004 0.00000 23 3S -0.00040 -0.00145 0.00004 0.00037 0.00003 24 3PX -0.00021 -0.00028 0.00003 0.00005 0.00004 25 3PY -0.00018 -0.00002 0.00103 0.00002 0.00021 26 3PZ -0.00046 -0.00041 -0.00002 -0.00001 -0.00001 27 4XX 0.00001 -0.00017 0.00004 -0.00008 0.00000 28 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 29 4ZZ -0.00001 0.00004 -0.00002 0.00000 0.00000 30 4XY 0.00000 -0.00004 -0.00003 -0.00001 0.00002 31 4XZ -0.00005 0.00001 -0.00003 0.00002 0.00000 32 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 33 4 H 1S 0.00001 -0.00001 0.00003 -0.00001 0.00000 34 2S 0.00032 -0.00036 0.00013 -0.00004 0.00000 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00003 0.00000 0.00001 0.00000 37 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 39 2PZ 0.00000 0.00014 0.00000 0.00009 0.00000 40 3S -0.00007 0.00044 -0.00002 0.00013 0.00000 41 3PX -0.00006 0.00000 0.00000 0.00002 0.00001 42 3PY 0.00000 -0.00002 0.00010 0.00000 0.00005 43 3PZ -0.00017 0.00071 -0.00001 0.00016 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 57 3S 0.00000 0.00002 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 60 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ -0.00001 0.00005 -0.00001 0.00002 0.00003 74 3S -0.00008 0.00027 0.00000 0.00003 0.00004 75 3PX -0.00002 0.00002 0.00000 0.00000 0.00001 76 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 77 3PZ -0.00013 0.00057 -0.00006 0.00008 0.00010 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00002 0.00000 0.00000 -0.00001 88 12 C 1S -0.00002 0.00001 -0.00007 -0.00003 -0.00002 89 2S 0.00042 -0.00028 0.00108 0.00043 0.00037 90 2PX 0.00093 -0.00028 0.00036 0.00028 0.00058 91 2PY -0.00061 -0.00027 0.00032 0.00066 0.00020 92 2PZ 0.00035 -0.00006 0.00059 0.00003 0.00004 93 3S 0.00131 -0.00156 0.00073 0.00027 0.00018 94 3PX 0.00097 -0.00059 0.00000 0.00000 0.00014 95 3PY -0.00060 -0.00062 0.00000 0.00019 0.00000 96 3PZ 0.00037 -0.00036 0.00017 0.00005 0.00009 97 4XX -0.00010 -0.00004 -0.00001 -0.00002 -0.00002 98 4YY 0.00005 -0.00002 0.00003 -0.00001 -0.00001 99 4ZZ -0.00003 0.00002 -0.00004 0.00000 0.00000 100 4XY -0.00003 -0.00002 0.00002 0.00001 0.00002 101 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 0.00002 0.00000 0.00000 104 2S -0.00034 -0.00014 -0.00005 -0.00003 -0.00001 105 14 H 1S 0.00013 0.00000 0.00003 0.00000 0.00000 106 2S 0.00093 -0.00012 0.00001 -0.00001 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00002 0.00001 0.00001 0.00000 128 3PX 0.00003 -0.00001 0.00001 0.00000 0.00001 129 3PY 0.00001 -0.00002 0.00005 0.00001 0.00001 130 3PZ 0.00000 0.00003 -0.00003 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00003 0.00000 0.00000 139 2PX 0.00005 0.00000 0.00002 0.00001 0.00001 140 2PY 0.00007 -0.00001 0.00011 0.00001 0.00002 141 2PZ 0.00002 0.00000 0.00002 0.00000 0.00000 142 3S 0.00019 -0.00014 0.00013 0.00000 0.00002 143 3PX 0.00022 -0.00005 0.00003 0.00000 0.00004 144 3PY 0.00050 -0.00024 0.00025 0.00006 0.00004 145 3PZ 0.00013 0.00000 0.00005 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 157 2S -0.00003 -0.00001 0.00006 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.11507 0.16312 18 3 C 1S 0.00000 0.00019 2.05282 19 2S -0.00019 -0.00279 -0.01370 0.32755 20 2PX -0.00026 -0.00295 0.00000 0.00000 0.40211 21 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 22 2PZ -0.00048 -0.00661 0.00000 0.00000 0.00000 23 3S -0.00397 -0.01341 -0.02917 0.19680 0.00000 24 3PX -0.00158 -0.00516 0.00000 0.00000 0.06992 25 3PY 0.00003 0.00029 0.00000 0.00000 0.00000 26 3PZ -0.00003 -0.00224 0.00000 0.00000 0.00000 27 4XX -0.00003 -0.00058 -0.00141 -0.00118 0.00000 28 4YY 0.00000 0.00000 -0.00098 -0.00926 0.00000 29 4ZZ 0.00009 0.00098 -0.00134 -0.00220 0.00000 30 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00006 0.00016 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 33 4 H 1S -0.00002 -0.00108 -0.00201 0.03151 0.05811 34 2S -0.00105 -0.00576 -0.00121 0.01248 0.03818 35 5 C 1S 0.00000 0.00000 0.00000 -0.00046 0.00000 36 2S 0.00000 0.00013 -0.00046 0.00935 0.00000 37 2PX 0.00000 0.00003 0.00000 0.00000 0.00347 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00052 -0.00253 0.03966 0.00000 40 3S 0.00014 0.00203 -0.00031 0.01099 0.00000 41 3PX -0.00001 0.00011 0.00000 0.00000 0.01020 42 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 43 3PZ 0.00034 0.00381 -0.00167 0.02306 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00051 0.00000 45 4YY 0.00000 0.00000 0.00000 -0.00038 0.00000 46 4ZZ 0.00000 -0.00001 -0.00026 0.00361 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00201 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00013 51 2S 0.00000 -0.00014 0.00019 -0.00255 -0.00201 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00002 0.00000 -0.00009 -0.00005 54 2PX 0.00000 0.00000 0.00000 -0.00016 -0.00005 55 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 2PZ 0.00000 0.00006 0.00000 -0.00024 -0.00005 57 3S 0.00000 0.00022 0.00005 -0.00115 -0.00166 58 3PX 0.00000 0.00001 0.00007 -0.00140 -0.00021 59 3PY 0.00000 0.00003 0.00000 -0.00001 -0.00016 60 3PZ -0.00002 -0.00012 0.00007 -0.00138 -0.00015 61 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00013 0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00006 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00002 0.00000 -0.00001 0.00000 72 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00028 0.00000 0.00000 -0.00002 74 3S 0.00008 0.00133 0.00002 -0.00042 -0.00038 75 3PX 0.00000 0.00013 0.00001 -0.00023 -0.00001 76 3PY 0.00000 0.00008 0.00001 -0.00016 0.00004 77 3PZ 0.00023 0.00299 0.00001 -0.00023 -0.00088 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00016 0.00000 0.00000 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00010 0.00000 0.00001 -0.00002 88 12 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 89 2S -0.00012 -0.00246 0.00000 -0.00004 -0.00014 90 2PX -0.00011 -0.00188 0.00000 -0.00018 -0.00039 91 2PY -0.00015 -0.00265 0.00000 -0.00006 -0.00026 92 2PZ -0.00028 -0.00439 0.00000 0.00000 0.00000 93 3S -0.00433 -0.01673 0.00004 -0.00071 -0.00159 94 3PX -0.00145 -0.00463 0.00012 -0.00201 -0.00290 95 3PY -0.00193 -0.00635 0.00004 -0.00086 -0.00298 96 3PZ -0.00115 -0.00515 0.00000 0.00003 0.00007 97 4XX -0.00001 -0.00018 0.00000 0.00002 0.00004 98 4YY 0.00000 -0.00017 0.00000 0.00000 0.00001 99 4ZZ 0.00004 0.00064 0.00000 0.00000 0.00000 100 4XY 0.00000 -0.00006 0.00000 0.00000 0.00003 101 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 102 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 104 2S -0.00039 -0.00053 0.00000 0.00014 0.00021 105 14 H 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 106 2S -0.00016 -0.00027 0.00000 -0.00004 0.00019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00003 115 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 126 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 127 3S 0.00001 0.00040 0.00000 -0.00015 -0.00040 128 3PX 0.00000 0.00002 0.00000 -0.00019 -0.00077 129 3PY 0.00000 0.00007 0.00000 0.00000 -0.00056 130 3PZ 0.00003 0.00037 0.00000 -0.00010 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00014 0.00000 0.00000 -0.00002 139 2PX 0.00000 -0.00021 0.00000 -0.00002 -0.00004 140 2PY -0.00001 -0.00057 0.00000 -0.00001 -0.00004 141 2PZ -0.00001 -0.00047 0.00000 0.00000 0.00000 142 3S -0.00045 -0.00291 0.00001 0.00008 0.00017 143 3PX -0.00012 -0.00089 0.00004 -0.00032 0.00009 144 3PY -0.00066 -0.00300 0.00002 -0.00065 -0.00158 145 3PZ 0.00017 0.00034 0.00000 0.00000 -0.00001 146 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00004 0.00000 0.00000 0.00001 156 20 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 157 2S -0.00007 0.00021 0.00000 0.00003 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00004 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 165 3S -0.00001 0.00036 0.00000 -0.00002 -0.00006 166 3PX 0.00000 0.00003 0.00000 -0.00004 0.00002 167 3PY -0.00001 0.00001 0.00000 -0.00007 -0.00006 168 3PZ 0.00000 0.00025 0.00000 0.00000 -0.00001 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 182 3PY 0.00000 -0.00001 0.00000 0.00000 0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2PY 0.35515 22 2PZ 0.00000 0.41443 23 3S 0.00000 0.00000 0.23665 24 3PX 0.00000 0.00000 0.00000 0.05819 25 3PY 0.12496 0.00000 0.00000 0.00000 0.14681 26 3PZ 0.00000 0.07776 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 0.00011 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00540 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00177 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.01630 0.02420 0.04222 0.02403 0.00788 34 2S 0.01123 0.01527 0.03625 0.01857 0.00865 35 5 C 1S 0.00000 -0.00253 -0.00031 0.00000 0.00000 36 2S 0.00000 0.03966 0.01099 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.01020 0.00000 38 2PY 0.01518 0.00000 0.00000 0.00000 0.02443 39 2PZ 0.00000 0.09673 0.03106 0.00000 0.00000 40 3S 0.00000 0.03106 -0.00467 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.01004 0.00000 42 3PY 0.02443 0.00000 0.00000 0.00000 0.04128 43 3PZ 0.00000 0.01798 0.01031 0.00000 0.00000 44 4XX 0.00000 -0.00133 -0.00199 0.00000 0.00000 45 4YY 0.00000 -0.00084 -0.00083 0.00000 0.00000 46 4ZZ 0.00000 0.00229 0.00381 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00046 0.00000 49 4YZ 0.00204 0.00000 0.00000 0.00000 0.00130 50 6 H 1S -0.00001 -0.00057 -0.00414 0.00017 0.00006 51 2S -0.00037 -0.00816 -0.01645 0.00033 -0.00017 52 7 C 1S 0.00000 0.00000 -0.00001 -0.00009 0.00000 53 2S -0.00002 -0.00030 -0.00108 0.00033 -0.00010 54 2PX -0.00002 -0.00036 0.00148 0.00049 0.00004 55 2PY -0.00004 0.00000 -0.00004 -0.00020 -0.00102 56 2PZ -0.00002 -0.00052 -0.00519 0.00027 0.00000 57 3S -0.00026 -0.00152 -0.00123 -0.00104 -0.00022 58 3PX -0.00034 -0.00242 0.00329 -0.00058 -0.00048 59 3PY -0.00115 -0.00027 -0.00079 -0.00076 -0.00494 60 3PZ -0.00035 0.00058 -0.00657 0.00089 -0.00034 61 4XX 0.00000 -0.00002 -0.00011 0.00000 0.00003 62 4YY 0.00000 0.00000 -0.00007 -0.00006 0.00000 63 4ZZ 0.00000 0.00014 0.00044 0.00000 -0.00002 64 4XY 0.00001 0.00000 -0.00002 0.00000 0.00010 65 4XZ 0.00000 0.00009 0.00013 0.00002 0.00000 66 4YZ 0.00001 0.00000 0.00000 0.00001 0.00005 67 8 H 1S 0.00000 0.00000 0.00014 -0.00001 0.00000 68 2S 0.00000 0.00052 0.00203 0.00011 -0.00002 69 9 C 1S 0.00000 0.00000 0.00002 0.00001 0.00001 70 2S 0.00000 0.00000 -0.00038 -0.00013 -0.00025 71 2PX -0.00001 -0.00002 -0.00082 -0.00015 -0.00037 72 2PY 0.00000 -0.00001 -0.00067 -0.00049 -0.00013 73 2PZ 0.00001 0.00001 -0.00021 -0.00050 0.00023 74 3S -0.00012 -0.00033 -0.00472 -0.00150 -0.00083 75 3PX 0.00000 -0.00044 -0.00311 -0.00045 -0.00033 76 3PY -0.00001 -0.00039 -0.00270 -0.00135 0.00002 77 3PZ 0.00041 0.00008 -0.00122 -0.00233 0.00171 78 4XX 0.00000 0.00000 0.00003 0.00006 -0.00001 79 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00002 80 4ZZ 0.00000 0.00000 0.00001 -0.00001 -0.00003 81 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 84 10 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 85 2S 0.00000 0.00000 0.00032 0.00023 0.00000 86 11 H 1S 0.00000 0.00000 0.00004 0.00004 0.00007 87 2S 0.00010 -0.00001 0.00062 -0.00003 0.00138 88 12 C 1S 0.00000 0.00000 0.00002 0.00005 0.00006 89 2S -0.00006 0.00000 -0.00047 -0.00079 -0.00094 90 2PX -0.00015 0.00000 -0.00145 -0.00112 -0.00148 91 2PY 0.00004 0.00000 0.00037 0.00003 0.00033 92 2PZ 0.00000 0.00000 -0.00002 -0.00003 0.00002 93 3S -0.00205 0.00001 0.00196 0.00182 -0.00722 94 3PX -0.00037 -0.00001 -0.00137 -0.00149 -0.00113 95 3PY 0.00011 0.00003 0.00125 -0.00127 -0.00006 96 3PZ 0.00004 0.00013 0.00007 0.00000 0.00009 97 4XX 0.00006 0.00000 0.00018 0.00005 0.00049 98 4YY -0.00001 0.00000 -0.00003 0.00016 -0.00023 99 4ZZ 0.00000 0.00000 -0.00007 -0.00010 0.00001 100 4XY 0.00000 0.00000 0.00002 0.00008 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00005 0.00006 0.00007 104 2S 0.00018 0.00002 0.00085 0.00019 0.00129 105 14 H 1S -0.00001 0.00000 -0.00013 0.00002 -0.00083 106 2S -0.00059 0.00000 -0.00096 0.00000 -0.00342 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00001 -0.00007 109 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00005 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 3S -0.00002 0.00000 0.00002 -0.00009 -0.00040 113 3PX -0.00002 0.00000 0.00003 0.00000 0.00002 114 3PY 0.00023 0.00000 0.00002 0.00031 0.00174 115 3PZ 0.00003 0.00000 0.00003 0.00005 0.00024 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00001 0.00001 123 2S 0.00000 0.00000 0.00000 -0.00023 -0.00029 124 2PX -0.00002 0.00000 -0.00011 -0.00083 -0.00123 125 2PY -0.00001 0.00000 -0.00010 -0.00085 -0.00048 126 2PZ 0.00000 0.00000 -0.00008 0.00001 0.00014 127 3S -0.00017 -0.00004 -0.00079 -0.00183 -0.00156 128 3PX -0.00080 -0.00008 -0.00045 -0.00299 -0.00467 129 3PY -0.00053 -0.00022 -0.00069 -0.00411 -0.00149 130 3PZ 0.00037 0.00003 -0.00029 0.00119 0.00180 131 4XX 0.00000 0.00000 0.00001 0.00005 0.00006 132 4YY 0.00000 0.00000 0.00000 -0.00002 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00002 0.00002 138 2S -0.00001 0.00000 -0.00003 -0.00062 -0.00059 139 2PX 0.00000 0.00000 0.00011 -0.00069 -0.00063 140 2PY -0.00002 0.00000 0.00036 -0.00031 -0.00051 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00034 0.00000 0.00047 -0.00168 -0.00225 143 3PX -0.00045 0.00000 0.00066 -0.00122 -0.00274 144 3PY -0.00035 0.00000 0.00174 -0.00234 -0.00125 145 3PZ 0.00000 -0.00004 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00007 0.00014 0.00008 147 4YY 0.00000 0.00000 -0.00004 -0.00005 0.00004 148 4ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 149 4XY 0.00001 0.00000 0.00000 0.00008 0.00008 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00001 0.00004 0.00011 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 155 2S 0.00002 0.00001 0.00014 0.00042 0.00029 156 20 H 1S 0.00000 0.00000 0.00002 -0.00001 -0.00006 157 2S -0.00008 0.00000 0.00022 -0.00001 -0.00057 158 21 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00002 159 2S 0.00004 0.00000 -0.00022 -0.00002 0.00020 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 -0.00004 -0.00004 -0.00009 162 2PX 0.00000 0.00000 0.00015 0.00015 0.00008 163 2PY 0.00000 0.00000 0.00012 0.00012 -0.00009 164 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 165 3S -0.00015 0.00000 -0.00009 -0.00037 -0.00141 166 3PX -0.00005 -0.00001 0.00114 0.00065 0.00081 167 3PY -0.00015 0.00000 0.00108 0.00099 0.00001 168 3PZ -0.00004 0.00000 0.00004 -0.00013 -0.00038 169 4XX 0.00000 0.00000 -0.00001 0.00000 0.00003 170 4YY 0.00000 0.00000 0.00001 0.00001 0.00001 171 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 172 4XY 0.00000 0.00000 0.00000 0.00001 0.00004 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00001 0.00001 0.00001 177 2PX 0.00000 0.00000 -0.00001 0.00001 0.00007 178 2PY 0.00000 0.00000 0.00001 0.00004 0.00006 179 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 180 3S 0.00000 0.00000 0.00005 0.00006 -0.00003 181 3PX 0.00003 0.00000 -0.00006 0.00010 0.00090 182 3PY 0.00003 0.00000 0.00010 0.00039 0.00072 183 3PZ -0.00001 0.00000 0.00009 0.00002 -0.00021 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00002 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 27 28 29 30 26 3PZ 0.05806 27 4XX 0.00000 0.00110 28 4YY 0.00000 0.00008 0.00073 29 4ZZ 0.00000 -0.00018 0.00004 0.00115 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00070 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00986 0.00181 -0.00036 -0.00081 0.00150 34 2S 0.00743 0.00240 0.00032 -0.00130 0.00026 35 5 C 1S -0.00167 0.00000 0.00000 -0.00026 0.00000 36 2S 0.02306 -0.00051 -0.00038 0.00361 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.01798 -0.00133 -0.00084 0.00229 0.00000 40 3S 0.01031 -0.00199 -0.00083 0.00381 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00190 -0.00204 -0.00069 0.00115 0.00000 44 4XX -0.00204 0.00002 0.00001 -0.00001 0.00000 45 4YY -0.00069 0.00001 0.00002 -0.00006 0.00000 46 4ZZ 0.00115 -0.00001 -0.00006 -0.00007 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00333 0.00000 0.00000 0.00002 0.00000 51 2S -0.01333 0.00015 0.00010 -0.00017 0.00000 52 7 C 1S 0.00010 0.00000 0.00000 0.00000 0.00000 53 2S -0.00226 0.00000 0.00000 0.00002 0.00000 54 2PX 0.00101 0.00001 0.00000 0.00003 0.00000 55 2PY -0.00028 0.00000 0.00000 0.00001 0.00000 56 2PZ -0.00558 0.00000 0.00000 0.00006 0.00000 57 3S -0.00338 0.00003 0.00003 0.00012 0.00000 58 3PX 0.00197 0.00011 -0.00001 -0.00003 0.00000 59 3PY -0.00136 -0.00003 0.00001 0.00003 -0.00004 60 3PZ -0.00205 0.00007 0.00000 0.00017 0.00000 61 4XX -0.00016 0.00000 0.00000 0.00000 0.00000 62 4YY -0.00017 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00071 0.00000 0.00000 0.00000 0.00000 64 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00016 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00034 0.00000 0.00000 0.00000 0.00000 68 2S 0.00381 0.00000 0.00000 -0.00001 0.00000 69 9 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 70 2S -0.00015 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00079 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00021 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 74 3S -0.00209 -0.00003 0.00002 0.00003 0.00001 75 3PX -0.00223 -0.00001 0.00002 -0.00001 0.00001 76 3PY -0.00093 0.00002 0.00000 -0.00001 0.00000 77 3PZ -0.00003 -0.00006 0.00000 0.00004 -0.00001 78 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 79 4YY -0.00005 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 81 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 85 2S 0.00031 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 87 2S -0.00036 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00004 0.00001 0.00000 0.00000 0.00001 90 2PX -0.00017 0.00004 0.00001 0.00000 0.00004 91 2PY -0.00004 0.00003 0.00000 0.00000 0.00002 92 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 93 3S -0.00019 0.00023 0.00005 -0.00012 0.00007 94 3PX -0.00025 0.00024 0.00014 -0.00013 0.00016 95 3PY -0.00003 0.00023 0.00003 -0.00008 0.00004 96 3PZ 0.00106 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 98 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ -0.00005 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 104 2S 0.00040 -0.00002 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00001 0.00000 0.00000 -0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00003 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00039 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00026 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 127 3S -0.00041 0.00000 0.00000 0.00001 0.00000 128 3PX -0.00119 0.00001 0.00001 0.00000 0.00001 129 3PY -0.00149 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00008 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 132 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00000 0.00001 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00006 0.00000 -0.00002 0.00002 143 3PX 0.00000 0.00012 -0.00003 -0.00004 0.00010 144 3PY 0.00000 0.00014 0.00000 -0.00003 0.00005 145 3PZ -0.00020 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 155 2S 0.00024 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 157 2S 0.00020 -0.00001 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 163 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 164 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 165 3S -0.00002 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00014 -0.00001 0.00001 0.00000 0.00000 167 3PY -0.00010 -0.00002 0.00001 0.00000 -0.00001 168 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00007 0.00000 0.00000 0.00000 0.00000 183 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00134 32 4YZ 0.00000 0.00077 33 4 H 1S 0.00268 0.00071 0.21724 34 2S 0.00061 0.00016 0.11525 0.16428 35 5 C 1S 0.00000 0.00000 0.00000 0.00019 2.05282 36 2S 0.00000 0.00000 -0.00017 -0.00255 -0.01370 37 2PX 0.00201 0.00000 -0.00013 -0.00201 0.00000 38 2PY 0.00000 0.00204 -0.00001 -0.00037 0.00000 39 2PZ 0.00000 0.00000 -0.00057 -0.00816 0.00000 40 3S 0.00000 0.00000 -0.00414 -0.01645 -0.02917 41 3PX 0.00046 0.00000 0.00017 0.00033 0.00000 42 3PY 0.00000 0.00130 0.00006 -0.00017 0.00000 43 3PZ 0.00000 0.00000 -0.00333 -0.01333 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00015 -0.00141 45 4YY 0.00000 0.00000 0.00000 0.00010 -0.00098 46 4ZZ 0.00000 0.00000 0.00002 -0.00017 -0.00134 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ -0.00025 0.00000 0.00006 0.00029 0.00000 49 4YZ 0.00000 -0.00009 0.00002 0.00009 0.00000 50 6 H 1S 0.00006 0.00002 -0.00001 -0.00090 -0.00201 51 2S 0.00029 0.00009 -0.00090 -0.00524 -0.00121 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00003 0.00000 0.00000 0.00013 -0.00055 54 2PX 0.00003 0.00001 0.00000 0.00034 -0.00217 55 2PY 0.00001 0.00002 0.00000 -0.00001 -0.00010 56 2PZ 0.00008 0.00000 0.00000 0.00019 -0.00069 57 3S 0.00022 0.00000 0.00011 0.00160 -0.00073 58 3PX 0.00003 0.00006 0.00019 0.00242 -0.00155 59 3PY 0.00003 0.00022 0.00000 -0.00013 0.00003 60 3PZ 0.00021 -0.00001 0.00005 0.00099 -0.00067 61 4XX 0.00000 0.00000 0.00000 0.00001 -0.00014 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 63 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00002 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 65 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 -0.00014 0.00019 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00001 -0.00002 0.00000 0.00001 0.00004 75 3PX -0.00002 0.00000 0.00000 -0.00009 0.00012 76 3PY -0.00002 0.00000 0.00000 -0.00003 0.00004 77 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00008 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00027 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00013 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 93 3S -0.00001 0.00000 0.00008 0.00142 0.00002 94 3PX -0.00001 0.00000 0.00012 0.00196 0.00001 95 3PY -0.00001 0.00000 0.00010 0.00127 0.00001 96 3PZ -0.00006 0.00002 0.00002 0.00016 0.00001 97 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00018 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 -0.00006 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00008 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00000 0.00012 0.00001 128 3PX 0.00001 0.00000 0.00001 0.00006 0.00004 129 3PY -0.00001 0.00000 0.00000 -0.00010 0.00002 130 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00005 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00003 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00001 -0.00029 0.00000 143 3PX 0.00000 0.00000 -0.00004 -0.00034 0.00000 144 3PY 0.00000 0.00000 0.00003 0.00045 0.00000 145 3PZ 0.00000 0.00002 0.00001 0.00014 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00010 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00001 0.00008 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00019 0.00000 166 3PX 0.00000 0.00000 -0.00002 0.00013 0.00000 167 3PY 0.00000 0.00000 -0.00001 0.00014 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.32755 37 2PX 0.00000 0.40211 38 2PY 0.00000 0.00000 0.35515 39 2PZ 0.00000 0.00000 0.00000 0.41443 40 3S 0.19680 0.00000 0.00000 0.00000 0.23665 41 3PX 0.00000 0.06992 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.12496 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.07776 0.00000 44 4XX -0.00118 0.00000 0.00000 0.00000 0.00011 45 4YY -0.00926 0.00000 0.00000 0.00000 -0.00540 46 4ZZ -0.00220 0.00000 0.00000 0.00000 -0.00177 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.03151 0.05811 0.01630 0.02420 0.04222 51 2S 0.01248 0.03818 0.01123 0.01527 0.03625 52 7 C 1S -0.00060 -0.00230 -0.00008 -0.00064 0.00057 53 2S 0.01175 0.03309 0.00109 0.00958 0.00549 54 2PX 0.03226 0.03731 0.01190 0.02710 0.01333 55 2PY 0.00159 0.00939 0.01558 0.00035 0.00072 56 2PZ 0.00980 0.02653 -0.00035 -0.00036 0.01080 57 3S 0.01369 0.03439 0.00012 0.00626 -0.01157 58 3PX 0.01812 0.00354 0.00651 0.01220 0.00210 59 3PY -0.00012 0.00427 0.02858 -0.00001 0.00067 60 3PZ 0.00769 0.01065 -0.00075 -0.00083 0.00480 61 4XX 0.00189 -0.00092 0.00050 0.00199 0.00253 62 4YY -0.00053 -0.00091 0.00006 -0.00020 -0.00040 63 4ZZ -0.00045 -0.00035 -0.00001 -0.00025 -0.00145 64 4XY 0.00017 0.00019 0.00134 0.00012 0.00004 65 4XZ 0.00141 0.00193 0.00027 -0.00004 0.00037 66 4YZ 0.00009 0.00026 0.00029 0.00000 0.00003 67 8 H 1S -0.00019 -0.00026 0.00000 -0.00048 -0.00397 68 2S -0.00279 -0.00295 0.00008 -0.00661 -0.01341 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 70 2S -0.00004 -0.00014 -0.00006 0.00000 -0.00047 71 2PX -0.00018 -0.00039 -0.00015 0.00000 -0.00145 72 2PY -0.00006 -0.00026 0.00004 0.00000 0.00037 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 74 3S -0.00071 -0.00159 -0.00205 0.00001 0.00196 75 3PX -0.00201 -0.00290 -0.00037 -0.00001 -0.00137 76 3PY -0.00086 -0.00298 0.00011 0.00003 0.00125 77 3PZ 0.00003 0.00007 0.00004 0.00013 0.00007 78 4XX 0.00002 0.00004 0.00006 0.00000 0.00018 79 4YY 0.00000 0.00001 -0.00001 0.00000 -0.00003 80 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00007 81 4XY 0.00000 0.00003 0.00000 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 85 2S 0.00014 0.00021 0.00018 0.00002 0.00085 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00013 87 2S -0.00004 0.00019 -0.00059 0.00000 -0.00096 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 89 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 90 2PX -0.00001 0.00000 -0.00001 -0.00002 -0.00082 91 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00067 92 2PZ 0.00000 -0.00002 0.00001 0.00001 -0.00021 93 3S -0.00042 -0.00038 -0.00012 -0.00033 -0.00472 94 3PX -0.00023 -0.00001 0.00000 -0.00044 -0.00311 95 3PY -0.00016 0.00004 -0.00001 -0.00039 -0.00270 96 3PZ -0.00023 -0.00088 0.00041 0.00008 -0.00122 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 98 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 100 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 -0.00001 0.00000 0.00000 0.00032 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 106 2S 0.00001 -0.00002 0.00010 -0.00001 0.00062 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00002 0.00000 0.00002 113 3PX 0.00000 0.00000 -0.00002 0.00000 0.00003 114 3PY 0.00000 0.00003 0.00023 0.00000 0.00002 115 3PZ 0.00000 0.00000 0.00003 0.00000 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00003 124 2PX -0.00002 -0.00004 0.00000 0.00000 0.00011 125 2PY -0.00001 -0.00004 -0.00002 0.00000 0.00036 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00008 0.00017 -0.00034 0.00000 0.00047 128 3PX -0.00032 0.00009 -0.00045 0.00000 0.00066 129 3PY -0.00065 -0.00158 -0.00035 0.00000 0.00174 130 3PZ 0.00000 -0.00001 0.00000 -0.00004 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00007 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00011 140 2PY 0.00000 -0.00001 -0.00001 0.00000 -0.00010 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 142 3S -0.00015 -0.00040 -0.00017 -0.00004 -0.00079 143 3PX -0.00019 -0.00077 -0.00080 -0.00008 -0.00045 144 3PY 0.00000 -0.00056 -0.00053 -0.00022 -0.00069 145 3PZ -0.00010 0.00002 0.00037 0.00003 -0.00029 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 155 2S 0.00003 0.00002 -0.00008 0.00000 0.00022 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00002 0.00001 0.00014 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2S 0.00000 0.00000 0.00004 0.00000 -0.00022 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00001 162 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 165 3S 0.00000 0.00000 0.00000 0.00000 0.00005 166 3PX 0.00000 0.00001 0.00003 0.00000 -0.00006 167 3PY 0.00000 0.00001 0.00003 0.00000 0.00010 168 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00009 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00012 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00002 -0.00006 -0.00015 0.00000 -0.00009 181 3PX -0.00004 0.00002 -0.00005 -0.00001 0.00114 182 3PY -0.00007 -0.00006 -0.00015 0.00000 0.00108 183 3PZ 0.00000 -0.00001 -0.00004 0.00000 0.00004 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.05819 42 3PY 0.00000 0.14681 43 3PZ 0.00000 0.00000 0.05806 44 4XX 0.00000 0.00000 0.00000 0.00110 45 4YY 0.00000 0.00000 0.00000 0.00008 0.00073 46 4ZZ 0.00000 0.00000 0.00000 -0.00018 0.00004 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.02403 0.00788 0.00986 0.00181 -0.00036 51 2S 0.01857 0.00865 0.00743 0.00240 0.00032 52 7 C 1S -0.00061 0.00019 -0.00040 -0.00012 0.00001 53 2S 0.01568 -0.00087 0.00362 0.00170 -0.00036 54 2PX 0.00074 0.00536 0.01498 -0.00077 -0.00062 55 2PY 0.00447 0.02581 -0.00025 0.00041 0.00004 56 2PZ 0.00875 -0.00098 0.00130 0.00200 -0.00019 57 3S 0.01608 -0.00246 0.00205 0.00204 -0.00084 58 3PX 0.00065 0.00505 0.01102 -0.00084 -0.00018 59 3PY 0.00457 0.04680 -0.00111 0.00052 -0.00011 60 3PZ 0.00413 -0.00117 0.00079 0.00077 -0.00027 61 4XX -0.00076 0.00049 0.00106 0.00004 -0.00002 62 4YY -0.00021 -0.00018 -0.00046 0.00001 0.00002 63 4ZZ -0.00028 -0.00002 -0.00041 -0.00017 0.00000 64 4XY 0.00003 0.00103 -0.00002 0.00004 0.00000 65 4XZ 0.00005 0.00002 -0.00001 -0.00008 -0.00004 66 4YZ 0.00004 0.00021 -0.00001 0.00000 0.00000 67 8 H 1S -0.00158 0.00003 -0.00003 -0.00003 0.00000 68 2S -0.00516 0.00029 -0.00224 -0.00058 0.00000 69 9 C 1S 0.00005 0.00006 0.00000 0.00000 0.00000 70 2S -0.00079 -0.00094 -0.00004 0.00001 0.00000 71 2PX -0.00112 -0.00148 -0.00017 0.00004 0.00001 72 2PY 0.00003 0.00033 -0.00004 0.00003 0.00000 73 2PZ -0.00003 0.00002 0.00017 0.00000 0.00000 74 3S 0.00182 -0.00722 -0.00019 0.00023 0.00005 75 3PX -0.00149 -0.00113 -0.00025 0.00024 0.00014 76 3PY -0.00127 -0.00006 -0.00003 0.00023 0.00003 77 3PZ 0.00000 0.00009 0.00106 0.00000 0.00000 78 4XX 0.00005 0.00049 0.00002 0.00000 0.00000 79 4YY 0.00016 -0.00023 -0.00001 0.00000 0.00000 80 4ZZ -0.00010 0.00001 0.00000 0.00000 0.00000 81 4XY 0.00008 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 84 10 H 1S 0.00006 0.00007 0.00004 0.00000 0.00000 85 2S 0.00019 0.00129 0.00040 -0.00002 0.00000 86 11 H 1S 0.00002 -0.00083 -0.00001 0.00000 0.00000 87 2S 0.00000 -0.00342 -0.00002 0.00001 0.00000 88 12 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 89 2S -0.00013 -0.00025 -0.00015 0.00000 0.00000 90 2PX -0.00015 -0.00037 -0.00079 0.00000 0.00000 91 2PY -0.00049 -0.00013 -0.00021 0.00000 0.00000 92 2PZ -0.00050 0.00023 0.00009 0.00000 0.00000 93 3S -0.00150 -0.00083 -0.00209 -0.00003 0.00002 94 3PX -0.00045 -0.00033 -0.00223 -0.00001 0.00002 95 3PY -0.00135 0.00002 -0.00093 0.00002 0.00000 96 3PZ -0.00233 0.00171 -0.00003 -0.00006 0.00000 97 4XX 0.00006 -0.00001 0.00002 0.00000 0.00000 98 4YY -0.00002 0.00002 -0.00005 0.00000 0.00000 99 4ZZ -0.00001 -0.00003 0.00003 0.00000 0.00000 100 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 101 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 102 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 104 2S 0.00023 0.00000 0.00031 0.00000 0.00000 105 14 H 1S 0.00004 0.00007 -0.00002 0.00000 0.00000 106 2S -0.00003 0.00138 -0.00036 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 110 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 112 3S -0.00009 -0.00040 -0.00002 0.00000 0.00000 113 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 114 3PY 0.00031 0.00174 0.00003 0.00000 0.00000 115 3PZ 0.00005 0.00024 -0.00004 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00002 0.00002 0.00000 0.00000 0.00000 123 2S -0.00062 -0.00059 0.00000 0.00000 0.00000 124 2PX -0.00069 -0.00063 0.00000 0.00001 0.00000 125 2PY -0.00031 -0.00051 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00009 0.00000 0.00000 127 3S -0.00168 -0.00225 0.00000 0.00006 0.00000 128 3PX -0.00122 -0.00274 0.00000 0.00012 -0.00003 129 3PY -0.00234 -0.00125 0.00000 0.00014 0.00000 130 3PZ -0.00001 0.00000 -0.00020 0.00000 0.00000 131 4XX 0.00014 0.00008 0.00000 0.00000 0.00000 132 4YY -0.00005 0.00004 0.00000 0.00000 0.00000 133 4ZZ -0.00002 -0.00003 0.00000 0.00000 0.00000 134 4XY 0.00008 0.00008 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 138 2S -0.00023 -0.00029 -0.00003 0.00000 0.00000 139 2PX -0.00083 -0.00123 -0.00039 0.00000 0.00000 140 2PY -0.00085 -0.00048 -0.00026 0.00000 0.00000 141 2PZ 0.00001 0.00014 0.00002 0.00000 0.00000 142 3S -0.00183 -0.00156 -0.00041 0.00000 0.00000 143 3PX -0.00299 -0.00467 -0.00119 0.00001 0.00001 144 3PY -0.00411 -0.00149 -0.00149 0.00001 0.00000 145 3PZ 0.00119 0.00180 0.00008 -0.00001 0.00000 146 4XX 0.00005 0.00006 0.00001 0.00000 0.00000 147 4YY -0.00002 -0.00001 -0.00001 0.00000 0.00000 148 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 150 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 0.00011 0.00000 0.00000 0.00000 154 19 H 1S -0.00001 -0.00006 0.00002 0.00000 0.00000 155 2S -0.00001 -0.00057 0.00020 -0.00001 0.00000 156 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 157 2S 0.00042 0.00029 0.00024 0.00000 0.00000 158 21 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 159 2S -0.00002 0.00020 -0.00001 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00001 0.00001 0.00000 0.00000 0.00000 162 2PX 0.00001 0.00007 0.00000 0.00000 0.00000 163 2PY 0.00004 0.00006 0.00001 0.00000 0.00000 164 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 165 3S 0.00006 -0.00003 0.00000 0.00000 0.00000 166 3PX 0.00010 0.00090 0.00005 0.00000 0.00000 167 3PY 0.00039 0.00072 0.00007 0.00000 0.00000 168 3PZ 0.00002 -0.00021 -0.00002 0.00000 0.00000 169 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 170 4YY -0.00001 -0.00002 -0.00001 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00004 -0.00009 0.00000 0.00000 0.00000 177 2PX 0.00015 0.00008 -0.00003 0.00000 0.00000 178 2PY 0.00012 -0.00009 -0.00001 0.00000 0.00000 179 2PZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 180 3S -0.00037 -0.00141 -0.00002 0.00000 0.00000 181 3PX 0.00065 0.00081 -0.00014 -0.00001 0.00001 182 3PY 0.00099 0.00001 -0.00010 -0.00002 0.00001 183 3PZ -0.00013 -0.00038 -0.00009 0.00000 0.00000 184 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 185 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 186 4ZZ -0.00001 -0.00003 0.00000 0.00000 0.00000 187 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00115 47 4XY 0.00000 0.00070 48 4XZ 0.00000 0.00000 0.00134 49 4YZ 0.00000 0.00000 0.00000 0.00077 50 6 H 1S -0.00081 0.00150 0.00268 0.00071 0.21724 51 2S -0.00130 0.00026 0.00061 0.00016 0.11525 52 7 C 1S 0.00001 -0.00002 -0.00014 -0.00001 0.00000 53 2S -0.00045 0.00017 0.00145 0.00010 -0.00021 54 2PX -0.00070 0.00021 0.00176 0.00029 -0.00066 55 2PY -0.00002 0.00110 0.00028 0.00035 -0.00005 56 2PZ -0.00027 0.00021 -0.00003 0.00000 0.00000 57 3S -0.00065 0.00000 0.00074 0.00005 -0.00370 58 3PX -0.00048 0.00003 0.00010 0.00009 -0.00328 59 3PY -0.00014 0.00069 0.00003 0.00034 0.00035 60 3PZ -0.00054 0.00000 0.00005 0.00000 -0.00008 61 4XX -0.00012 0.00005 -0.00009 -0.00002 0.00009 62 4YY -0.00001 0.00000 -0.00005 0.00000 0.00001 63 4ZZ 0.00004 -0.00004 0.00001 0.00000 -0.00001 64 4XY -0.00002 -0.00003 -0.00003 -0.00001 0.00003 65 4XZ 0.00000 -0.00001 0.00002 0.00000 -0.00001 66 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 67 8 H 1S 0.00009 0.00000 0.00006 0.00000 -0.00002 68 2S 0.00098 -0.00001 0.00016 0.00001 -0.00108 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00012 0.00007 -0.00001 0.00000 0.00008 75 3PX -0.00013 0.00016 -0.00001 0.00000 0.00012 76 3PY -0.00008 0.00004 -0.00001 0.00000 0.00010 77 3PZ 0.00000 0.00000 -0.00006 0.00002 0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 0.00000 -0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00003 0.00001 -0.00001 -0.00002 0.00000 94 3PX -0.00001 0.00001 -0.00002 0.00000 0.00000 95 3PY -0.00001 0.00000 -0.00002 0.00000 0.00000 96 3PZ 0.00004 -0.00001 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00002 0.00000 0.00000 -0.00001 128 3PX -0.00004 0.00010 0.00000 0.00000 -0.00004 129 3PY -0.00003 0.00005 0.00000 0.00000 0.00003 130 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00001 0.00000 0.00001 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00001 0.00000 0.00001 144 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00001 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 182 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.16428 52 7 C 1S 0.00026 2.05494 53 2S -0.00353 -0.01338 0.32600 54 2PX -0.01002 0.00000 0.00000 0.39185 55 2PY -0.00095 0.00000 0.00000 0.00000 0.34895 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S -0.01436 -0.03626 0.23449 0.00000 0.00000 58 3PX -0.01419 0.00000 0.00000 0.09432 0.00000 59 3PY 0.00090 0.00000 0.00000 0.00000 0.11484 60 3PZ -0.00023 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00050 -0.00109 -0.00530 0.00000 0.00000 62 4YY 0.00032 -0.00092 -0.00901 0.00000 0.00000 63 4ZZ -0.00036 -0.00146 0.00117 0.00000 0.00000 64 4XY 0.00013 0.00000 0.00000 0.00000 0.00000 65 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00105 -0.00197 0.03104 0.00025 0.00168 68 2S -0.00576 -0.00122 0.01265 -0.00001 0.00088 69 9 C 1S 0.00000 0.00000 -0.00020 -0.00060 -0.00048 70 2S 0.00008 -0.00020 0.00515 0.01170 0.00949 71 2PX 0.00027 -0.00062 0.01221 0.00976 0.01972 72 2PY 0.00013 -0.00064 0.01324 0.02214 0.00745 73 2PZ 0.00001 -0.00019 0.00380 0.00603 0.00741 74 3S 0.00142 0.00028 0.00640 0.01788 0.00841 75 3PX 0.00196 -0.00061 0.01010 -0.00081 0.01285 76 3PY 0.00127 -0.00067 0.01063 0.01371 -0.00107 77 3PZ 0.00016 -0.00022 0.00175 0.00356 0.00521 78 4XX -0.00002 -0.00001 0.00030 -0.00066 0.00102 79 4YY 0.00000 -0.00001 0.00020 0.00081 -0.00058 80 4ZZ 0.00000 0.00000 -0.00018 -0.00016 -0.00015 81 4XY 0.00000 -0.00007 0.00120 0.00044 0.00038 82 4XZ 0.00000 -0.00003 0.00043 0.00025 0.00066 83 4YZ 0.00000 -0.00003 0.00045 0.00068 0.00019 84 10 H 1S 0.00000 0.00000 -0.00014 -0.00050 -0.00004 85 2S -0.00018 0.00018 -0.00271 -0.00843 0.00023 86 11 H 1S 0.00000 0.00000 -0.00018 -0.00009 -0.00038 87 2S -0.00006 0.00017 -0.00314 -0.00069 -0.00668 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 90 2PX 0.00000 0.00000 -0.00002 -0.00001 -0.00002 91 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 92 2PZ 0.00000 0.00000 -0.00011 -0.00006 -0.00011 93 3S 0.00001 -0.00001 -0.00053 -0.00080 0.00050 94 3PX -0.00009 0.00000 -0.00033 0.00003 0.00000 95 3PY -0.00003 0.00000 -0.00025 -0.00033 0.00003 96 3PZ -0.00001 0.00009 -0.00230 -0.00096 -0.00058 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 102 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00000 0.00008 0.00016 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00006 0.00001 0.00021 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00000 0.00002 113 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00008 0.00000 0.00001 0.00000 0.00001 115 3PZ 0.00005 0.00000 0.00000 0.00000 0.00005 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 -0.00009 0.00006 0.00020 124 2PX 0.00005 0.00000 0.00007 0.00032 0.00122 125 2PY 0.00003 0.00000 0.00003 0.00077 0.00187 126 2PZ 0.00000 0.00000 -0.00002 0.00006 0.00023 127 3S -0.00029 0.00014 -0.00004 -0.00004 0.00261 128 3PX -0.00034 0.00002 0.00072 0.00028 0.00580 129 3PY 0.00045 0.00009 -0.00126 0.00484 0.00616 130 3PZ 0.00014 0.00000 -0.00033 0.00095 0.00210 131 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00002 132 4YY 0.00000 0.00000 0.00003 0.00007 0.00008 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00003 0.00003 0.00011 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00002 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 3S 0.00012 0.00000 -0.00024 0.00006 -0.00001 143 3PX 0.00006 0.00000 -0.00029 0.00002 -0.00014 144 3PY -0.00010 0.00001 -0.00037 -0.00034 -0.00015 145 3PZ 0.00017 -0.00001 -0.00005 0.00026 0.00030 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00004 155 2S -0.00010 0.00003 -0.00061 -0.00194 -0.00176 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00001 0.00005 0.00005 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00008 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S -0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00019 0.00000 -0.00007 0.00000 -0.00041 181 3PX 0.00013 0.00000 -0.00002 0.00006 -0.00019 182 3PY 0.00014 0.00000 -0.00022 -0.00006 -0.00135 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.41139 57 3S 0.00000 0.29354 58 3PX 0.00000 0.00000 0.08688 59 3PY 0.00000 0.00000 0.00000 0.13458 60 3PZ 0.07561 0.00000 0.00000 0.00000 0.05435 61 4XX 0.00000 -0.00501 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00634 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00257 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.09662 0.04211 0.00025 0.00016 0.04339 68 2S 0.06397 0.02299 -0.00009 -0.00061 0.04211 69 9 C 1S -0.00024 0.00005 -0.00038 -0.00012 -0.00021 70 2S 0.00422 0.00399 0.00604 0.00415 0.00297 71 2PX 0.00705 0.01394 -0.00057 0.00690 0.00184 72 2PY 0.00781 0.01012 0.01048 -0.00083 0.00089 73 2PZ -0.00061 0.00280 0.00316 0.00414 -0.00148 74 3S 0.01039 -0.00481 0.01216 -0.00513 0.00621 75 3PX 0.00454 0.00943 -0.00343 0.00661 0.00083 76 3PY 0.00493 0.00531 0.00828 -0.00501 0.00062 77 3PZ 0.00043 0.00027 0.00153 0.00442 -0.00069 78 4XX 0.00026 -0.00007 -0.00087 0.00173 0.00001 79 4YY 0.00027 0.00088 0.00124 -0.00132 0.00038 80 4ZZ -0.00006 -0.00033 -0.00033 0.00012 -0.00035 81 4XY 0.00065 0.00057 0.00000 0.00000 0.00006 82 4XZ 0.00003 0.00022 0.00000 0.00015 0.00011 83 4YZ 0.00003 0.00016 0.00018 0.00000 0.00014 84 10 H 1S 0.00000 -0.00280 -0.00303 0.00059 0.00001 85 2S -0.00011 -0.01128 -0.01434 0.00426 -0.00019 86 11 H 1S -0.00001 -0.00075 -0.00047 -0.00497 0.00025 87 2S -0.00010 -0.00116 0.00030 -0.01771 0.00063 88 12 C 1S 0.00000 0.00000 0.00003 0.00000 0.00004 89 2S -0.00008 -0.00029 -0.00047 -0.00019 -0.00092 90 2PX -0.00003 -0.00023 0.00002 -0.00017 0.00066 91 2PY -0.00002 0.00030 -0.00065 0.00004 0.00112 92 2PZ -0.00027 -0.00115 -0.00094 -0.00077 -0.00110 93 3S -0.00351 -0.00131 -0.00390 0.00307 -0.00620 94 3PX -0.00042 -0.00082 0.00059 -0.00001 0.00054 95 3PY -0.00004 0.00110 -0.00137 0.00056 0.00211 96 3PZ -0.00465 -0.00452 -0.00237 -0.00001 -0.00397 97 4XX 0.00000 0.00001 0.00003 -0.00008 -0.00003 98 4YY 0.00000 -0.00002 -0.00002 0.00010 0.00000 99 4ZZ 0.00001 0.00002 0.00003 -0.00010 0.00004 100 4XY 0.00000 -0.00001 0.00000 0.00000 0.00002 101 4XZ 0.00001 0.00004 0.00000 0.00005 0.00002 102 4YZ 0.00002 0.00001 0.00006 0.00000 0.00000 103 13 H 1S 0.00000 0.00005 0.00007 0.00000 -0.00004 104 2S 0.00015 0.00050 0.00109 -0.00026 -0.00014 105 14 H 1S 0.00000 -0.00003 0.00004 0.00020 -0.00011 106 2S 0.00010 -0.00016 0.00028 0.00182 -0.00020 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 111 2PZ 0.00000 0.00001 0.00000 0.00003 0.00000 112 3S 0.00000 0.00004 0.00001 0.00019 0.00001 113 3PX 0.00000 0.00000 0.00006 -0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00011 -0.00007 115 3PZ 0.00000 0.00003 0.00001 0.00052 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00005 -0.00008 0.00000 -0.00001 123 2S 0.00001 -0.00009 0.00091 0.00035 0.00032 124 2PX 0.00012 0.00158 0.00060 0.00586 0.00076 125 2PY 0.00027 -0.00022 0.00443 0.00670 0.00053 126 2PZ -0.00001 -0.00008 0.00082 0.00092 0.00001 127 3S 0.00094 0.00281 0.00257 0.00466 0.00185 128 3PX 0.00057 0.00367 -0.00078 0.01035 0.00121 129 3PY 0.00128 -0.00116 0.00994 0.00921 0.00120 130 3PZ 0.00017 -0.00008 0.00215 0.00428 -0.00005 131 4XX 0.00000 -0.00023 -0.00011 -0.00020 -0.00011 132 4YY 0.00002 0.00050 0.00046 0.00053 0.00019 133 4ZZ 0.00000 -0.00008 -0.00009 -0.00013 -0.00002 134 4XY 0.00001 0.00008 0.00003 0.00028 0.00004 135 4XZ 0.00000 0.00002 0.00000 0.00007 0.00000 136 4YZ 0.00000 -0.00001 0.00003 0.00005 0.00004 137 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00000 -0.00003 -0.00009 -0.00021 -0.00001 139 2PX 0.00000 -0.00007 0.00000 -0.00043 0.00017 140 2PY 0.00000 0.00006 0.00001 -0.00027 0.00037 141 2PZ -0.00001 -0.00004 -0.00034 -0.00041 0.00007 142 3S -0.00053 -0.00063 0.00002 -0.00028 -0.00030 143 3PX -0.00013 -0.00048 -0.00008 -0.00121 0.00043 144 3PY -0.00023 0.00011 -0.00058 -0.00120 0.00116 145 3PZ -0.00029 -0.00066 0.00013 0.00185 -0.00036 146 4XX 0.00000 0.00000 0.00000 0.00001 -0.00002 147 4YY 0.00000 0.00001 0.00000 -0.00002 0.00003 148 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00001 149 4XY 0.00000 0.00000 0.00000 -0.00002 0.00001 150 4XZ 0.00000 0.00001 0.00001 0.00006 0.00001 151 4YZ 0.00000 0.00000 0.00004 0.00006 0.00002 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 154 19 H 1S 0.00000 -0.00085 -0.00053 -0.00135 -0.00001 155 2S -0.00001 -0.00506 -0.00547 -0.00782 -0.00004 156 20 H 1S 0.00000 0.00001 0.00002 0.00004 -0.00001 157 2S 0.00004 0.00013 0.00058 0.00076 -0.00011 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00009 -0.00002 0.00008 0.00007 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 164 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 3S 0.00000 -0.00003 0.00000 0.00012 -0.00004 166 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 167 3PY 0.00000 -0.00007 0.00000 0.00007 -0.00023 168 3PZ 0.00000 -0.00004 0.00002 0.00013 0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S 0.00000 0.00003 -0.00005 -0.00020 0.00002 177 2PX 0.00000 -0.00010 0.00014 -0.00016 -0.00002 178 2PY 0.00000 -0.00041 -0.00013 -0.00134 -0.00007 179 2PZ 0.00000 -0.00001 0.00000 0.00003 -0.00003 180 3S 0.00000 -0.00081 -0.00035 -0.00262 0.00001 181 3PX 0.00000 -0.00072 0.00126 -0.00104 -0.00009 182 3PY -0.00002 -0.00356 -0.00072 -0.00698 -0.00044 183 3PZ -0.00001 -0.00006 -0.00002 0.00021 -0.00023 184 4XX 0.00000 0.00002 0.00000 -0.00002 0.00000 185 4YY 0.00000 0.00001 0.00002 0.00023 0.00000 186 4ZZ 0.00000 0.00002 0.00000 -0.00004 0.00000 187 4XY 0.00000 0.00000 -0.00001 0.00002 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 61 62 63 64 65 61 4XX 0.00134 62 4YY 0.00007 0.00127 63 4ZZ -0.00028 -0.00013 0.00185 64 4XY 0.00000 0.00000 0.00000 0.00090 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00071 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00121 -0.00100 0.00749 0.00001 0.00002 68 2S -0.00286 -0.00193 0.00678 0.00000 0.00001 69 9 C 1S -0.00001 -0.00002 0.00001 -0.00007 -0.00003 70 2S 0.00022 0.00042 -0.00028 0.00108 0.00043 71 2PX -0.00077 0.00093 -0.00028 0.00036 0.00028 72 2PY 0.00060 -0.00061 -0.00027 0.00032 0.00066 73 2PZ 0.00030 0.00035 -0.00006 0.00059 0.00003 74 3S 0.00064 0.00131 -0.00156 0.00073 0.00027 75 3PX -0.00074 0.00097 -0.00059 0.00000 0.00000 76 3PY 0.00079 -0.00060 -0.00062 0.00000 0.00019 77 3PZ 0.00021 0.00037 -0.00036 0.00017 0.00005 78 4XX 0.00005 -0.00010 -0.00004 -0.00001 -0.00002 79 4YY -0.00009 0.00005 -0.00002 0.00003 -0.00001 80 4ZZ -0.00003 -0.00003 0.00002 -0.00004 0.00000 81 4XY -0.00002 -0.00003 -0.00002 0.00002 0.00001 82 4XZ -0.00003 0.00001 0.00000 0.00000 0.00000 83 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 84 10 H 1S 0.00011 -0.00001 0.00000 0.00002 0.00000 85 2S 0.00103 -0.00034 -0.00014 -0.00005 -0.00003 86 11 H 1S -0.00001 0.00013 0.00000 0.00003 0.00000 87 2S -0.00025 0.00093 -0.00012 0.00001 -0.00001 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00001 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00001 -0.00001 0.00005 -0.00001 0.00002 93 3S -0.00006 -0.00008 0.00027 0.00000 0.00003 94 3PX 0.00001 -0.00002 0.00002 0.00000 0.00000 95 3PY -0.00001 0.00000 -0.00001 0.00000 0.00001 96 3PZ -0.00012 -0.00013 0.00057 -0.00006 0.00008 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00002 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 -0.00002 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00003 0.00000 124 2PX 0.00000 0.00005 0.00000 0.00002 0.00001 125 2PY 0.00001 0.00007 -0.00001 0.00011 0.00001 126 2PZ 0.00000 0.00002 0.00000 0.00002 0.00000 127 3S 0.00001 0.00019 -0.00014 0.00013 0.00000 128 3PX -0.00002 0.00022 -0.00005 0.00003 0.00000 129 3PY 0.00010 0.00050 -0.00024 0.00025 0.00006 130 3PZ -0.00004 0.00013 0.00000 0.00005 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00002 0.00001 0.00001 143 3PX 0.00001 0.00003 -0.00001 0.00001 0.00000 144 3PY 0.00004 0.00001 -0.00002 0.00005 0.00001 145 3PZ -0.00003 0.00000 0.00003 -0.00003 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 155 2S 0.00011 -0.00003 -0.00001 0.00006 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00005 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00038 67 8 H 1S 0.00018 0.21689 68 2S 0.00003 0.11507 0.16312 69 9 C 1S -0.00002 0.00000 0.00017 2.05093 70 2S 0.00037 -0.00012 -0.00246 -0.01173 0.30675 71 2PX 0.00058 -0.00011 -0.00188 0.00000 0.00000 72 2PY 0.00020 -0.00015 -0.00265 0.00000 0.00000 73 2PZ 0.00004 -0.00028 -0.00439 0.00000 0.00000 74 3S 0.00018 -0.00433 -0.01673 -0.03468 0.23023 75 3PX 0.00014 -0.00145 -0.00463 0.00000 0.00000 76 3PY 0.00000 -0.00193 -0.00635 0.00000 0.00000 77 3PZ 0.00009 -0.00115 -0.00515 0.00000 0.00000 78 4XX -0.00002 -0.00001 -0.00018 -0.00136 -0.00110 79 4YY -0.00001 0.00000 -0.00017 -0.00136 -0.00117 80 4ZZ 0.00000 0.00004 0.00064 -0.00123 -0.00373 81 4XY 0.00002 0.00000 -0.00006 0.00000 0.00000 82 4XZ 0.00000 0.00002 0.00005 0.00000 0.00000 83 4YZ 0.00000 0.00002 0.00005 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 -0.00029 -0.00165 0.02726 85 2S -0.00001 -0.00039 -0.00053 -0.00051 0.00973 86 11 H 1S 0.00000 0.00000 -0.00010 -0.00167 0.02754 87 2S -0.00002 -0.00016 -0.00027 -0.00062 0.01033 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 89 2S 0.00000 0.00000 0.00006 -0.00013 0.00357 90 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 92 2PZ 0.00003 0.00000 0.00028 -0.00105 0.02296 93 3S 0.00004 0.00008 0.00133 0.00033 0.00284 94 3PX 0.00001 0.00000 0.00013 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 96 3PZ 0.00010 0.00023 0.00299 -0.00140 0.02012 97 4XX 0.00000 0.00000 0.00000 0.00000 -0.00022 98 4YY 0.00000 0.00000 0.00000 0.00000 -0.00023 99 4ZZ 0.00000 0.00000 0.00000 -0.00011 0.00253 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 104 2S 0.00000 0.00000 -0.00016 0.00010 -0.00182 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 106 2S -0.00001 0.00000 -0.00010 0.00014 -0.00231 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00014 0.00000 0.00000 124 2PX 0.00001 0.00000 -0.00021 0.00000 0.00000 125 2PY 0.00002 -0.00001 -0.00057 0.00000 -0.00003 126 2PZ 0.00000 -0.00001 -0.00047 0.00000 0.00000 127 3S 0.00002 -0.00045 -0.00291 0.00001 -0.00039 128 3PX 0.00004 -0.00012 -0.00089 0.00000 -0.00004 129 3PY 0.00004 -0.00066 -0.00300 0.00004 -0.00054 130 3PZ 0.00000 0.00017 0.00034 0.00000 -0.00001 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00003 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 142 3S 0.00000 0.00001 0.00040 0.00000 -0.00006 143 3PX 0.00001 0.00000 0.00002 0.00000 -0.00001 144 3PY 0.00001 0.00000 0.00007 0.00001 -0.00045 145 3PZ 0.00000 0.00003 0.00037 0.00000 0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 155 2S 0.00000 -0.00007 0.00021 0.00000 -0.00012 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00004 0.00000 0.00002 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00004 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00004 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00036 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 182 3PY 0.00000 -0.00001 0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00025 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.40015 72 2PY 0.00000 0.39946 73 2PZ 0.00000 0.00000 0.38112 74 3S 0.00000 0.00000 0.00000 0.31660 75 3PX 0.10200 0.00000 0.00000 0.00000 0.08364 76 3PY 0.00000 0.10533 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.09958 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00091 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00038 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00323 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.08206 0.00378 0.01178 0.02945 0.05194 85 2S 0.05512 0.00277 0.00736 -0.00242 0.05288 86 11 H 1S 0.00595 0.08143 0.00962 0.03249 0.00302 87 2S 0.00400 0.05295 0.00575 0.00684 0.00313 88 12 C 1S 0.00000 0.00000 -0.00105 0.00033 0.00000 89 2S 0.00000 0.00000 0.02296 0.00284 0.00000 90 2PX 0.00027 0.00000 0.00000 0.00000 -0.00119 91 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.07743 0.02725 0.00000 93 3S 0.00000 0.00000 0.02725 -0.01130 0.00000 94 3PX -0.00119 0.00000 0.00000 0.00000 -0.00302 95 3PY 0.00000 -0.00174 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.03429 0.01588 0.00000 97 4XX 0.00000 0.00000 -0.00062 -0.00065 0.00000 98 4YY 0.00000 0.00000 -0.00059 -0.00138 0.00000 99 4ZZ 0.00000 0.00000 0.00253 0.00379 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00109 0.00000 0.00000 0.00000 0.00071 102 4YZ 0.00000 0.00109 0.00000 0.00000 0.00000 103 13 H 1S -0.00012 -0.00001 -0.00033 -0.00129 -0.00133 104 2S -0.00166 -0.00019 -0.00489 -0.00249 -0.00417 105 14 H 1S -0.00001 -0.00014 -0.00033 -0.00222 -0.00002 106 2S -0.00023 -0.00158 -0.00474 -0.00949 -0.00039 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00002 0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 123 2S 0.00000 -0.00002 0.00000 -0.00057 -0.00002 124 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00015 125 2PY 0.00000 -0.00009 0.00000 -0.00076 -0.00003 126 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 3S -0.00005 -0.00103 0.00001 -0.00286 -0.00013 128 3PX -0.00009 -0.00012 0.00000 -0.00021 -0.00061 129 3PY -0.00001 -0.00093 -0.00001 -0.00326 -0.00007 130 3PZ 0.00000 -0.00007 -0.00005 -0.00007 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00002 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00005 0.00001 139 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00005 140 2PY 0.00000 -0.00001 0.00000 -0.00069 0.00003 141 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 142 3S 0.00001 -0.00015 -0.00004 -0.00107 0.00008 143 3PX -0.00002 -0.00002 -0.00001 -0.00021 -0.00026 144 3PY 0.00003 -0.00059 -0.00004 -0.00499 0.00016 145 3PZ 0.00000 -0.00006 -0.00001 0.00095 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 -0.00001 0.00000 -0.00035 -0.00020 155 2S 0.00017 0.00003 0.00002 -0.00165 -0.00017 156 20 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 157 2S -0.00002 0.00000 -0.00001 0.00065 -0.00021 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00001 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00007 0.00001 168 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00003 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00003 0.00005 182 3PY 0.00000 0.00001 0.00000 0.00014 0.00006 183 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.08894 77 3PZ 0.00000 0.08740 78 4XX 0.00000 0.00000 0.00156 79 4YY 0.00000 0.00000 -0.00022 0.00161 80 4ZZ 0.00000 0.00000 -0.00010 -0.00013 0.00123 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00216 0.00757 0.00520 -0.00099 -0.00081 85 2S 0.00260 0.00718 0.00568 -0.00306 -0.00121 86 11 H 1S 0.05357 0.00702 -0.00094 0.00518 -0.00087 87 2S 0.05341 0.00608 -0.00261 0.00547 -0.00158 88 12 C 1S 0.00000 -0.00140 0.00000 0.00000 -0.00011 89 2S 0.00000 0.02012 -0.00022 -0.00023 0.00253 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY -0.00174 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.03429 -0.00062 -0.00059 0.00253 93 3S 0.00000 0.01588 -0.00065 -0.00138 0.00379 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY -0.00450 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.01485 -0.00137 -0.00137 0.00190 97 4XX 0.00000 -0.00137 0.00000 0.00000 -0.00002 98 4YY 0.00000 -0.00137 0.00000 0.00000 -0.00001 99 4ZZ 0.00000 0.00190 -0.00002 -0.00001 -0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00077 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00003 -0.00262 0.00000 0.00000 0.00002 104 2S -0.00029 -0.00791 -0.00007 0.00024 -0.00015 105 14 H 1S -0.00148 -0.00193 0.00000 -0.00001 0.00003 106 2S -0.00415 -0.00662 0.00021 -0.00008 -0.00005 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 123 2S -0.00086 0.00001 0.00000 0.00000 0.00000 124 2PX -0.00005 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00006 0.00006 0.00000 0.00002 0.00000 126 2PZ -0.00002 -0.00012 0.00000 0.00000 0.00000 127 3S -0.00331 0.00010 -0.00003 0.00014 -0.00001 128 3PX -0.00021 0.00001 0.00000 0.00003 0.00000 129 3PY 0.00013 0.00014 -0.00011 0.00044 -0.00009 130 3PZ -0.00011 -0.00044 0.00000 0.00001 0.00000 131 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00011 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 140 2PY -0.00016 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 142 3S -0.00024 -0.00032 0.00000 0.00001 0.00000 143 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 144 3PY -0.00061 0.00039 0.00000 0.00003 -0.00001 145 3PZ -0.00019 -0.00007 -0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 148 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00019 -0.00006 0.00000 0.00000 0.00000 155 2S 0.00045 0.00004 0.00005 -0.00009 0.00001 156 20 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 157 2S -0.00022 -0.00004 0.00000 0.00001 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00001 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00002 0.00002 0.00000 0.00000 0.00000 168 3PZ 0.00002 0.00001 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00013 0.00001 0.00000 0.00000 0.00000 181 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 183 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00065 82 4XZ 0.00000 0.00095 83 4YZ 0.00000 0.00000 0.00089 84 10 H 1S 0.00045 0.00199 0.00006 0.21677 85 2S 0.00009 0.00044 0.00002 0.11803 0.17241 86 11 H 1S 0.00078 0.00010 0.00172 -0.00052 -0.00875 87 2S 0.00015 0.00003 0.00038 -0.00805 -0.02613 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00010 89 2S 0.00000 0.00000 0.00000 -0.00011 -0.00182 90 2PX 0.00000 0.00109 0.00000 -0.00012 -0.00166 91 2PY 0.00000 0.00000 0.00109 -0.00001 -0.00019 92 2PZ 0.00000 0.00000 0.00000 -0.00033 -0.00489 93 3S 0.00000 0.00000 0.00000 -0.00129 -0.00249 94 3PX 0.00000 0.00071 0.00000 -0.00133 -0.00417 95 3PY 0.00000 0.00000 0.00077 -0.00003 -0.00029 96 3PZ 0.00000 0.00000 0.00000 -0.00262 -0.00791 97 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00024 99 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00015 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00015 0.00000 0.00006 0.00030 102 4YZ 0.00000 0.00000 -0.00014 0.00000 0.00002 103 13 H 1S 0.00000 0.00006 0.00000 -0.00004 -0.00166 104 2S 0.00000 0.00030 0.00002 -0.00166 -0.00812 105 14 H 1S 0.00000 0.00001 0.00006 0.00000 0.00043 106 2S 0.00000 0.00003 0.00029 0.00037 0.00391 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00016 125 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00046 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 -0.00045 -0.00210 128 3PX 0.00000 0.00000 0.00000 0.00009 0.00049 129 3PY 0.00000 0.00000 0.00000 -0.00048 -0.00172 130 3PZ 0.00000 0.00000 -0.00001 -0.00014 -0.00058 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00002 139 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00008 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 142 3S 0.00000 0.00000 0.00000 0.00002 0.00031 143 3PX 0.00000 0.00000 0.00000 0.00000 -0.00014 144 3PY 0.00000 0.00000 0.00001 0.00001 0.00085 145 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00059 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 155 2S 0.00001 0.00000 0.00000 0.00081 0.00646 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00000 0.00000 -0.00002 -0.00048 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00005 181 3PX 0.00000 0.00000 0.00000 0.00000 -0.00006 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00014 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21519 87 2S 0.11332 0.15964 88 12 C 1S 0.00000 0.00014 2.05093 89 2S -0.00013 -0.00231 -0.01173 0.30675 90 2PX -0.00001 -0.00023 0.00000 0.00000 0.40015 91 2PY -0.00014 -0.00158 0.00000 0.00000 0.00000 92 2PZ -0.00033 -0.00474 0.00000 0.00000 0.00000 93 3S -0.00222 -0.00949 -0.03468 0.23023 0.00000 94 3PX -0.00002 -0.00039 0.00000 0.00000 0.10200 95 3PY -0.00148 -0.00415 0.00000 0.00000 0.00000 96 3PZ -0.00193 -0.00662 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00021 -0.00136 -0.00110 0.00000 98 4YY -0.00001 -0.00008 -0.00136 -0.00117 0.00000 99 4ZZ 0.00003 -0.00005 -0.00123 -0.00373 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 102 4YZ 0.00006 0.00029 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00037 -0.00165 0.02726 0.08206 104 2S 0.00043 0.00391 -0.00051 0.00973 0.05512 105 14 H 1S -0.00005 -0.00190 -0.00167 0.02754 0.00595 106 2S -0.00190 -0.00682 -0.00062 0.01033 0.00400 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00046 0.00000 -0.00006 0.00001 128 3PX 0.00000 0.00012 0.00000 -0.00001 -0.00002 129 3PY 0.00003 0.00124 0.00001 -0.00045 0.00003 130 3PZ 0.00000 0.00011 0.00000 0.00004 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00001 0.00000 -0.00003 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00004 0.00001 -0.00039 -0.00005 143 3PX 0.00000 0.00002 0.00000 -0.00004 -0.00009 144 3PY 0.00000 0.00029 0.00004 -0.00054 -0.00001 145 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00001 -0.00027 0.00000 0.00002 -0.00002 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 -0.00012 0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.39946 92 2PZ 0.00000 0.38112 93 3S 0.00000 0.00000 0.31660 94 3PX 0.00000 0.00000 0.00000 0.08364 95 3PY 0.10533 0.00000 0.00000 0.00000 0.08894 96 3PZ 0.00000 0.09958 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00091 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00038 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00323 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00378 0.01178 0.02945 0.05194 0.00216 104 2S 0.00277 0.00736 -0.00242 0.05288 0.00260 105 14 H 1S 0.08143 0.00962 0.03249 0.00302 0.05357 106 2S 0.05295 0.00575 0.00684 0.00313 0.05341 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00002 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00005 0.00001 0.00000 124 2PX 0.00000 0.00000 -0.00003 -0.00005 0.00000 125 2PY -0.00001 0.00000 -0.00069 0.00003 -0.00016 126 2PZ 0.00000 0.00000 0.00006 0.00000 -0.00001 127 3S -0.00015 -0.00004 -0.00107 0.00008 -0.00024 128 3PX -0.00002 -0.00001 -0.00021 -0.00026 -0.00001 129 3PY -0.00059 -0.00004 -0.00499 0.00016 -0.00061 130 3PZ -0.00006 -0.00001 0.00095 -0.00002 -0.00019 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00002 0.00000 0.00005 138 2S -0.00002 0.00000 -0.00057 -0.00002 -0.00086 139 2PX 0.00000 0.00000 -0.00003 -0.00015 -0.00005 140 2PY -0.00009 0.00000 -0.00076 -0.00003 -0.00006 141 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00002 142 3S -0.00103 0.00001 -0.00286 -0.00013 -0.00331 143 3PX -0.00012 0.00000 -0.00021 -0.00061 -0.00021 144 3PY -0.00093 -0.00001 -0.00326 -0.00007 0.00013 145 3PZ -0.00007 -0.00005 -0.00007 0.00000 -0.00011 146 4XX 0.00000 0.00000 0.00001 0.00000 -0.00002 147 4YY 0.00001 0.00000 0.00002 0.00001 0.00011 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00002 -0.00001 -0.00002 155 2S 0.00000 -0.00001 0.00065 -0.00021 -0.00022 156 20 H 1S -0.00001 0.00000 -0.00035 -0.00020 -0.00019 157 2S 0.00003 0.00002 -0.00165 -0.00017 0.00045 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00003 0.00000 0.00013 166 3PX 0.00000 0.00000 -0.00003 0.00005 -0.00001 167 3PY 0.00001 0.00000 0.00014 0.00006 0.00000 168 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00002 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00007 0.00001 0.00002 183 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.08740 97 4XX 0.00000 0.00156 98 4YY 0.00000 -0.00022 0.00161 99 4ZZ 0.00000 -0.00010 -0.00013 0.00123 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00065 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00757 0.00520 -0.00099 -0.00081 0.00045 104 2S 0.00718 0.00568 -0.00306 -0.00121 0.00009 105 14 H 1S 0.00702 -0.00094 0.00518 -0.00087 0.00078 106 2S 0.00608 -0.00261 0.00547 -0.00158 0.00015 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 127 3S -0.00032 0.00000 0.00001 0.00000 0.00000 128 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00039 0.00000 0.00003 -0.00001 0.00000 130 3PZ -0.00007 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00006 0.00000 0.00002 0.00000 0.00000 141 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 142 3S 0.00010 -0.00003 0.00014 -0.00001 0.00000 143 3PX 0.00001 0.00000 0.00003 0.00000 0.00000 144 3PY 0.00014 -0.00011 0.00044 -0.00009 0.00000 145 3PZ -0.00044 0.00000 0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00004 0.00000 0.00001 0.00000 0.00000 156 20 H 1S -0.00006 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 0.00005 -0.00009 0.00001 0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00001 0.00000 0.00000 0.00000 0.00000 166 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00095 102 4YZ 0.00000 0.00089 103 13 H 1S 0.00199 0.00006 0.21677 104 2S 0.00044 0.00002 0.11803 0.17241 105 14 H 1S 0.00010 0.00172 -0.00052 -0.00875 0.21519 106 2S 0.00003 0.00038 -0.00805 -0.02613 0.11332 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00008 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 127 3S 0.00000 0.00000 0.00002 0.00031 0.00000 128 3PX 0.00000 0.00000 0.00000 -0.00014 0.00000 129 3PY 0.00000 0.00001 0.00001 0.00085 0.00000 130 3PZ 0.00000 0.00000 -0.00003 -0.00059 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 -0.00009 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00016 0.00000 140 2PY 0.00000 0.00000 -0.00001 -0.00046 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00045 -0.00210 0.00001 143 3PX 0.00000 0.00000 0.00009 0.00049 0.00000 144 3PY 0.00000 0.00000 -0.00048 -0.00172 0.00003 145 3PZ 0.00000 -0.00001 -0.00014 -0.00058 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 147 4YY 0.00000 0.00000 0.00000 -0.00004 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 155 2S 0.00000 0.00000 -0.00002 -0.00048 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00064 0.00000 157 2S 0.00000 0.00000 0.00081 0.00646 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 164 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 3S 0.00000 0.00000 0.00000 0.00005 0.00000 166 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 167 3PY 0.00000 0.00000 0.00000 0.00014 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15964 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.46076 110 2PY 0.00000 0.00000 0.00000 0.00000 0.38987 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.02752 0.21128 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.09176 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.07399 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00144 0.00069 0.00000 0.00000 117 4YY 0.00000 -0.00134 -0.00129 0.00000 0.00000 118 4ZZ 0.00000 -0.00104 -0.00714 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00017 -0.00019 -0.00050 124 2PX 0.00000 0.00000 0.00001 0.00001 -0.00040 125 2PY 0.00001 0.00000 -0.00052 -0.00046 -0.00057 126 2PZ 0.00000 0.00000 -0.00020 -0.00005 -0.00023 127 3S 0.00004 0.00007 -0.00077 -0.00159 -0.00349 128 3PX 0.00002 -0.00002 0.00097 0.00003 -0.00079 129 3PY 0.00029 0.00024 -0.00343 -0.00220 -0.00246 130 3PZ 0.00001 0.00007 -0.00115 0.00017 -0.00025 131 4XX 0.00000 0.00000 0.00001 0.00001 0.00003 132 4YY 0.00000 0.00000 0.00004 0.00005 0.00014 133 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00003 134 4XY 0.00000 0.00000 0.00001 0.00002 0.00008 135 4XZ 0.00000 0.00000 0.00002 0.00001 0.00005 136 4YZ 0.00000 0.00000 0.00002 0.00002 0.00007 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00017 -0.00019 -0.00050 139 2PX 0.00001 0.00000 0.00001 0.00001 -0.00040 140 2PY 0.00011 0.00000 -0.00052 -0.00046 -0.00057 141 2PZ 0.00000 0.00000 -0.00020 -0.00005 -0.00023 142 3S 0.00046 0.00007 -0.00077 -0.00159 -0.00349 143 3PX 0.00012 -0.00002 0.00097 0.00003 -0.00079 144 3PY 0.00124 0.00024 -0.00343 -0.00220 -0.00246 145 3PZ 0.00011 0.00007 -0.00115 0.00017 -0.00025 146 4XX 0.00000 0.00000 0.00001 0.00001 0.00003 147 4YY 0.00000 0.00000 0.00004 0.00005 0.00014 148 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00003 149 4XY 0.00000 0.00000 0.00001 0.00002 0.00008 150 4XZ 0.00000 0.00000 0.00002 0.00001 0.00005 151 4YZ 0.00000 0.00000 0.00002 0.00002 0.00007 152 18 H 1S 0.00000 -0.00180 0.03145 0.03573 0.06342 153 2S 0.00000 -0.00075 0.01102 0.02495 0.03858 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00019 0.00020 0.00031 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00027 0.00000 0.00019 0.00020 0.00031 158 21 H 1S 0.00000 -0.00195 0.03454 0.09808 0.00453 159 2S 0.00000 -0.00120 0.01835 0.05858 0.00138 160 22 O 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00021 161 2S 0.00000 -0.00001 0.00026 0.00060 0.00431 162 2PX 0.00000 -0.00001 0.00044 -0.00034 0.00092 163 2PY 0.00000 -0.00009 0.00486 0.00094 0.00281 164 2PZ 0.00000 -0.00022 0.01278 0.00264 0.01956 165 3S 0.00000 0.00079 -0.01391 0.00095 0.00530 166 3PX 0.00000 -0.00002 -0.00002 -0.00369 0.00031 167 3PY -0.00002 -0.00067 0.00715 0.00034 -0.00184 168 3PZ 0.00000 -0.00307 0.03007 0.00329 0.02630 169 4XX 0.00000 0.00000 -0.00022 0.00005 -0.00025 170 4YY 0.00000 -0.00001 0.00015 0.00004 -0.00040 171 4ZZ 0.00000 -0.00016 0.00282 0.00040 0.00333 172 4XY 0.00000 0.00000 0.00003 0.00046 -0.00002 173 4XZ 0.00000 -0.00001 0.00013 0.00065 0.00010 174 4YZ 0.00000 -0.00013 0.00151 0.00022 0.00008 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00021 176 2S 0.00000 -0.00001 0.00026 0.00060 0.00431 177 2PX 0.00000 -0.00001 0.00044 -0.00034 0.00092 178 2PY 0.00000 -0.00009 0.00486 0.00094 0.00281 179 2PZ 0.00000 -0.00022 0.01278 0.00264 0.01956 180 3S 0.00000 0.00079 -0.01391 0.00095 0.00530 181 3PX 0.00000 -0.00002 -0.00002 -0.00369 0.00031 182 3PY 0.00000 -0.00067 0.00715 0.00034 -0.00184 183 3PZ 0.00000 -0.00307 0.03007 0.00329 0.02630 184 4XX 0.00000 0.00000 -0.00022 0.00005 -0.00025 185 4YY 0.00000 -0.00001 0.00015 0.00004 -0.00040 186 4ZZ 0.00000 -0.00016 0.00282 0.00040 0.00333 187 4XY 0.00000 0.00000 0.00003 0.00046 -0.00002 188 4XZ 0.00000 -0.00001 0.00013 0.00065 0.00010 189 4YZ 0.00000 -0.00013 0.00151 0.00022 0.00008 111 112 113 114 115 111 2PZ 0.29479 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00000 0.06560 114 3PY 0.00000 0.00000 0.00000 0.05548 115 3PZ 0.04064 0.00000 0.00000 0.00000 0.02778 116 4XX 0.00000 0.00298 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00789 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00010 0.00009 0.00029 0.00003 123 2S -0.00005 -0.00108 -0.00101 -0.00351 -0.00050 124 2PX -0.00024 -0.00004 0.00004 -0.00346 -0.00105 125 2PY -0.00033 -0.00375 -0.00139 0.00031 -0.00201 126 2PZ -0.00001 -0.00142 -0.00016 -0.00101 -0.00009 127 3S 0.00049 0.00114 -0.00128 -0.00871 0.00058 128 3PX -0.00083 0.00295 -0.00045 -0.00415 -0.00046 129 3PY -0.00178 -0.00718 -0.00325 0.00157 -0.00176 130 3PZ -0.00087 -0.00271 -0.00026 0.00029 0.00005 131 4XX 0.00001 0.00006 -0.00011 0.00050 -0.00001 132 4YY 0.00003 0.00005 0.00043 0.00006 -0.00002 133 4ZZ 0.00000 -0.00010 -0.00006 -0.00021 0.00003 134 4XY -0.00001 -0.00004 0.00000 0.00005 -0.00009 135 4XZ 0.00000 0.00007 0.00000 0.00004 -0.00004 136 4YZ 0.00000 0.00006 0.00001 0.00013 -0.00008 137 17 C 1S 0.00000 0.00010 0.00009 0.00029 0.00003 138 2S -0.00005 -0.00108 -0.00101 -0.00351 -0.00050 139 2PX -0.00024 -0.00004 0.00004 -0.00346 -0.00105 140 2PY -0.00033 -0.00375 -0.00139 0.00031 -0.00201 141 2PZ -0.00001 -0.00142 -0.00016 -0.00101 -0.00009 142 3S 0.00049 0.00114 -0.00128 -0.00871 0.00058 143 3PX -0.00083 0.00295 -0.00045 -0.00415 -0.00046 144 3PY -0.00178 -0.00718 -0.00325 0.00157 -0.00176 145 3PZ -0.00087 -0.00271 -0.00026 0.00029 0.00005 146 4XX 0.00001 0.00006 -0.00011 0.00050 -0.00001 147 4YY 0.00003 0.00005 0.00043 0.00006 -0.00002 148 4ZZ 0.00000 -0.00010 -0.00006 -0.00021 0.00003 149 4XY -0.00001 -0.00004 0.00000 0.00005 -0.00009 150 4XZ 0.00000 0.00007 0.00000 0.00004 -0.00004 151 4YZ 0.00000 0.00006 0.00001 0.00013 -0.00008 152 18 H 1S 0.00000 0.04237 0.01375 0.02810 0.00000 153 2S 0.00000 0.02202 0.00991 0.01754 0.00000 154 19 H 1S 0.00000 0.00014 -0.00003 0.00027 0.00014 155 2S 0.00014 0.00130 -0.00005 0.00224 0.00069 156 20 H 1S 0.00000 0.00014 -0.00003 0.00027 0.00014 157 2S 0.00014 0.00130 -0.00005 0.00224 0.00069 158 21 H 1S 0.00000 0.03951 0.04426 0.00466 0.00000 159 2S 0.00000 0.02205 0.03578 0.00353 0.00000 160 22 O 1S -0.00042 0.00108 0.00004 0.00011 -0.00016 161 2S 0.00845 -0.01635 -0.00043 -0.00140 0.00079 162 2PX 0.00240 0.00013 0.00483 0.00126 0.00080 163 2PY 0.01807 0.00313 0.00129 -0.00042 0.00863 164 2PZ 0.02363 0.01024 0.00104 0.00692 0.00069 165 3S 0.00750 -0.06101 -0.00150 -0.00428 -0.00381 166 3PX 0.00195 -0.00068 0.01140 0.00205 0.00063 167 3PY 0.01887 0.00328 0.00206 -0.00003 0.01217 168 3PZ 0.01948 0.02318 0.00148 0.01059 -0.00008 169 4XX -0.00030 -0.00014 -0.00005 -0.00020 -0.00002 170 4YY -0.00013 0.00066 -0.00001 -0.00054 0.00009 171 4ZZ 0.00188 0.00293 0.00022 0.00137 0.00025 172 4XY -0.00003 -0.00001 0.00021 0.00001 -0.00003 173 4XZ -0.00003 0.00005 0.00047 0.00004 0.00001 174 4YZ 0.00119 0.00051 0.00007 0.00003 0.00008 175 23 O 1S -0.00042 0.00108 0.00004 0.00011 -0.00016 176 2S 0.00845 -0.01635 -0.00043 -0.00140 0.00079 177 2PX 0.00240 0.00013 0.00483 0.00126 0.00080 178 2PY 0.01807 0.00313 0.00129 -0.00042 0.00863 179 2PZ 0.02363 0.01024 0.00104 0.00692 0.00069 180 3S 0.00750 -0.06101 -0.00150 -0.00428 -0.00381 181 3PX 0.00195 -0.00068 0.01140 0.00205 0.00063 182 3PY 0.01887 0.00328 0.00206 -0.00003 0.01217 183 3PZ 0.01948 0.02318 0.00148 0.01059 -0.00008 184 4XX -0.00030 -0.00014 -0.00005 -0.00020 -0.00002 185 4YY -0.00013 0.00066 -0.00001 -0.00054 0.00009 186 4ZZ 0.00188 0.00293 0.00022 0.00137 0.00025 187 4XY -0.00003 -0.00001 0.00021 0.00001 -0.00003 188 4XZ -0.00003 0.00005 0.00047 0.00004 0.00001 189 4YZ 0.00119 0.00051 0.00007 0.00003 0.00008 116 117 118 119 120 116 4XX 0.00259 117 4YY -0.00021 0.00243 118 4ZZ -0.00054 -0.00038 0.00355 119 4XY 0.00000 0.00000 0.00000 0.00234 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00183 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00002 0.00003 -0.00002 0.00002 0.00000 124 2PX 0.00001 0.00008 -0.00003 0.00003 0.00000 125 2PY 0.00010 0.00016 -0.00007 0.00013 0.00006 126 2PZ -0.00001 -0.00002 0.00000 0.00001 0.00000 127 3S 0.00033 -0.00025 -0.00017 0.00006 0.00002 128 3PX 0.00004 0.00008 -0.00019 0.00001 0.00000 129 3PY 0.00059 0.00049 -0.00061 0.00008 0.00010 130 3PZ -0.00007 0.00008 0.00004 -0.00003 -0.00002 131 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00002 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00003 -0.00002 0.00002 0.00000 139 2PX 0.00001 0.00008 -0.00003 0.00003 0.00000 140 2PY 0.00010 0.00016 -0.00007 0.00013 0.00006 141 2PZ -0.00001 -0.00002 0.00000 0.00001 0.00000 142 3S 0.00033 -0.00025 -0.00017 0.00006 0.00002 143 3PX 0.00004 0.00008 -0.00019 0.00001 0.00000 144 3PY 0.00059 0.00049 -0.00061 0.00008 0.00010 145 3PZ -0.00007 0.00008 0.00004 -0.00003 -0.00002 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00001 0.00000 0.00002 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S -0.00043 0.00399 -0.00149 0.00467 0.00000 153 2S -0.00222 0.00633 -0.00355 0.00131 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00003 0.00003 0.00000 -0.00002 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00003 0.00000 -0.00002 -0.00001 158 21 H 1S 0.00798 -0.00138 -0.00137 0.00139 0.00000 159 2S 0.00714 -0.00403 -0.00220 0.00042 0.00000 160 22 O 1S 0.00000 0.00001 -0.00008 0.00000 -0.00001 161 2S -0.00023 -0.00014 0.00203 0.00007 0.00020 162 2PX 0.00016 0.00029 0.00022 0.00060 0.00100 163 2PY -0.00012 -0.00045 0.00293 0.00014 0.00065 164 2PZ -0.00029 0.00103 -0.00052 0.00043 0.00050 165 3S -0.00190 -0.00103 0.00608 -0.00005 0.00003 166 3PX -0.00027 0.00082 0.00016 0.00127 0.00210 167 3PY -0.00015 -0.00174 0.00421 -0.00003 0.00046 168 3PZ -0.00117 0.00219 -0.00090 0.00027 0.00018 169 4XX 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 170 4YY 0.00002 0.00001 -0.00014 -0.00001 -0.00002 171 4ZZ -0.00006 0.00016 -0.00006 0.00007 0.00003 172 4XY -0.00001 0.00000 -0.00003 -0.00001 0.00000 173 4XZ 0.00001 0.00000 0.00002 0.00007 0.00011 174 4YZ -0.00002 -0.00006 0.00019 0.00000 0.00005 175 23 O 1S 0.00000 0.00001 -0.00008 0.00000 -0.00001 176 2S -0.00023 -0.00014 0.00203 0.00007 0.00020 177 2PX 0.00016 0.00029 0.00022 0.00060 0.00100 178 2PY -0.00012 -0.00045 0.00293 0.00014 0.00065 179 2PZ -0.00029 0.00103 -0.00052 0.00043 0.00050 180 3S -0.00190 -0.00103 0.00608 -0.00005 0.00003 181 3PX -0.00027 0.00082 0.00016 0.00127 0.00210 182 3PY -0.00015 -0.00174 0.00421 -0.00003 0.00046 183 3PZ -0.00117 0.00219 -0.00090 0.00027 0.00018 184 4XX 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 185 4YY 0.00002 0.00001 -0.00014 -0.00001 -0.00002 186 4ZZ -0.00006 0.00016 -0.00006 0.00007 0.00003 187 4XY -0.00001 0.00000 -0.00003 -0.00001 0.00000 188 4XZ 0.00001 0.00000 0.00002 0.00007 0.00011 189 4YZ -0.00002 -0.00006 0.00019 0.00000 0.00005 121 122 123 124 125 121 4YZ 0.00351 122 16 C 1S 0.00000 2.05261 123 2S 0.00001 -0.01388 0.33256 124 2PX 0.00002 0.00000 0.00000 0.37249 125 2PY 0.00001 0.00000 0.00000 0.00000 0.35372 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00002 -0.03169 0.22154 0.00000 0.00000 128 3PX -0.00007 0.00000 0.00000 0.08660 0.00000 129 3PY -0.00015 0.00000 0.00000 0.00000 0.10358 130 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00119 -0.00395 0.00000 0.00000 132 4YY 0.00000 -0.00098 -0.00823 0.00000 0.00000 133 4ZZ 0.00000 -0.00136 -0.00089 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00066 0.00000 0.00000 138 2S 0.00001 -0.00066 0.01406 0.00000 0.00000 139 2PX 0.00002 0.00000 0.00000 0.01345 0.00000 140 2PY 0.00001 0.00000 0.00000 0.00000 0.01689 141 2PZ 0.00000 -0.00298 0.04390 0.00000 0.00000 142 3S 0.00002 0.00022 0.00850 0.00000 0.00000 143 3PX -0.00007 0.00000 0.00000 0.02000 0.00000 144 3PY -0.00015 0.00000 0.00000 0.00000 0.02495 145 3PZ -0.00008 -0.00027 0.01059 0.00000 0.00000 146 4XX 0.00000 0.00000 -0.00072 0.00000 0.00000 147 4YY 0.00000 0.00000 -0.00058 0.00000 0.00000 148 4ZZ 0.00000 -0.00028 0.00372 0.00000 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00225 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00004 -0.00012 0.00100 154 19 H 1S 0.00000 -0.00228 0.03690 0.05132 0.00793 155 2S 0.00000 -0.00156 0.01878 0.03191 0.00288 156 20 H 1S 0.00000 0.00000 -0.00021 0.00001 -0.00002 157 2S 0.00000 0.00025 -0.00404 -0.00022 -0.00034 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 -0.00001 0.00018 0.00017 0.00049 160 22 O 1S -0.00009 0.00000 0.00000 0.00000 0.00000 161 2S 0.00192 0.00000 -0.00003 -0.00003 -0.00003 162 2PX 0.00062 0.00000 0.00001 0.00003 -0.00008 163 2PY 0.00030 0.00000 -0.00004 -0.00005 0.00007 164 2PZ 0.00429 0.00000 -0.00017 -0.00005 -0.00008 165 3S 0.00162 -0.00001 -0.00011 -0.00084 -0.00115 166 3PX 0.00038 -0.00001 0.00029 -0.00018 -0.00155 167 3PY 0.00001 0.00003 -0.00090 -0.00102 0.00052 168 3PZ 0.00175 0.00012 -0.00335 -0.00042 -0.00153 169 4XX -0.00007 0.00000 0.00000 0.00000 0.00002 170 4YY 0.00000 0.00000 0.00000 0.00002 -0.00001 171 4ZZ 0.00028 0.00000 -0.00003 0.00001 -0.00001 172 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00001 0.00000 0.00001 0.00000 0.00001 174 4YZ 0.00001 0.00000 0.00002 0.00000 0.00002 175 23 O 1S -0.00009 0.00000 -0.00007 -0.00030 -0.00042 176 2S 0.00192 -0.00002 0.00123 0.00540 0.00793 177 2PX 0.00062 -0.00013 0.00564 0.00309 0.02017 178 2PY 0.00030 -0.00023 0.01163 0.01937 0.01475 179 2PZ 0.00429 -0.00005 0.00233 0.00370 0.00492 180 3S 0.00162 0.00037 -0.00405 0.00959 0.00778 181 3PX 0.00038 -0.00126 0.01050 -0.00174 0.02146 182 3PY 0.00001 -0.00205 0.02126 0.01956 0.00871 183 3PZ 0.00175 -0.00079 0.00710 0.00651 0.00656 184 4XX -0.00007 -0.00002 0.00024 -0.00045 0.00135 185 4YY 0.00000 -0.00006 0.00082 0.00109 -0.00105 186 4ZZ 0.00028 -0.00001 0.00013 0.00044 0.00047 187 4XY 0.00001 -0.00016 0.00148 0.00008 0.00068 188 4XZ 0.00001 -0.00005 0.00045 0.00010 0.00134 189 4YZ 0.00001 -0.00007 0.00081 0.00104 0.00074 126 127 128 129 130 126 2PZ 0.42804 127 3S 0.00000 0.29976 128 3PX 0.00000 0.00000 0.08172 129 3PY 0.00000 0.00000 0.00000 0.12476 130 3PZ 0.06761 0.00000 0.00000 0.00000 0.05431 131 4XX 0.00000 -0.00315 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00569 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00013 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00298 0.00022 0.00000 0.00000 -0.00027 138 2S 0.04390 0.00850 0.00000 0.00000 0.01059 139 2PX 0.00000 0.00000 0.02000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.02495 0.00000 141 2PZ 0.10306 0.03420 0.00000 0.00000 0.01765 142 3S 0.03420 -0.02068 0.00000 0.00000 -0.00417 143 3PX 0.00000 0.00000 0.02758 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.03517 0.00000 145 3PZ 0.01765 -0.00417 0.00000 0.00000 0.00160 146 4XX -0.00139 -0.00221 0.00000 0.00000 -0.00081 147 4YY -0.00161 -0.00086 0.00000 0.00000 -0.00173 148 4ZZ 0.00305 0.00373 0.00000 0.00000 0.00134 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00098 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00129 0.00000 152 18 H 1S 0.00000 -0.00005 0.00001 0.00032 0.00004 153 2S 0.00005 -0.00222 -0.00068 0.00603 0.00084 154 19 H 1S 0.03847 0.05109 0.02349 0.00330 0.01136 155 2S 0.02289 0.03020 0.02377 -0.00080 0.00771 156 20 H 1S -0.00048 -0.00438 0.00001 -0.00015 -0.00396 157 2S -0.00663 -0.01601 0.00022 -0.00044 -0.00968 158 21 H 1S 0.00000 0.00021 0.00011 0.00022 -0.00007 159 2S 0.00002 0.00178 0.00034 0.00191 -0.00023 160 22 O 1S 0.00000 -0.00013 -0.00001 0.00000 -0.00014 161 2S -0.00007 0.00200 0.00035 0.00009 0.00147 162 2PX -0.00013 0.00027 -0.00029 -0.00124 -0.00151 163 2PY -0.00016 -0.00074 -0.00007 0.00019 -0.00020 164 2PZ -0.00034 -0.00427 0.00087 0.00105 -0.00423 165 3S 0.00120 0.01262 -0.00038 -0.00127 0.00962 166 3PX -0.00159 0.00197 -0.00247 -0.00483 -0.00484 167 3PY -0.00165 -0.00357 -0.00098 -0.00142 0.00009 168 3PZ -0.00361 -0.01641 0.00303 0.00199 -0.01059 169 4XX -0.00002 -0.00011 -0.00006 0.00011 -0.00017 170 4YY -0.00004 0.00004 0.00016 -0.00009 -0.00019 171 4ZZ -0.00006 -0.00062 0.00015 0.00005 -0.00056 172 4XY 0.00001 0.00000 -0.00001 0.00000 -0.00002 173 4XZ 0.00006 -0.00001 0.00000 0.00000 -0.00001 174 4YZ 0.00012 0.00000 0.00000 0.00001 0.00010 175 23 O 1S -0.00007 0.00133 0.00045 0.00029 -0.00027 176 2S 0.00179 -0.02021 -0.00588 -0.00428 0.00287 177 2PX 0.00360 0.00685 -0.00120 0.00777 0.00155 178 2PY 0.00636 0.00349 0.00347 0.00051 0.00069 179 2PZ -0.00073 0.00289 0.00029 -0.00129 0.00461 180 3S -0.00266 -0.06296 -0.01076 -0.01156 0.00244 181 3PX 0.00438 0.01610 -0.00697 0.00886 0.00298 182 3PY 0.00721 0.00095 0.00196 -0.00193 -0.00011 183 3PZ -0.00457 0.00839 0.00115 -0.00310 0.01105 184 4XX 0.00049 0.00101 -0.00055 0.00207 0.00016 185 4YY 0.00079 0.00153 0.00103 -0.00127 0.00052 186 4ZZ 0.00000 0.00058 0.00029 -0.00036 -0.00023 187 4XY 0.00040 0.00042 0.00005 0.00000 0.00004 188 4XZ 0.00014 0.00017 0.00001 0.00020 0.00012 189 4YZ 0.00022 0.00017 0.00006 0.00001 0.00020 131 132 133 134 135 131 4XX 0.00177 132 4YY -0.00017 0.00257 133 4ZZ -0.00012 -0.00022 0.00122 134 4XY 0.00000 0.00000 0.00000 0.00159 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00181 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 138 2S -0.00072 -0.00058 0.00372 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00225 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00139 -0.00161 0.00305 0.00000 0.00000 142 3S -0.00221 -0.00086 0.00373 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00098 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ -0.00081 -0.00173 0.00134 0.00000 0.00000 146 4XX 0.00005 0.00000 -0.00004 0.00000 0.00000 147 4YY 0.00000 0.00004 -0.00004 0.00000 0.00000 148 4ZZ -0.00004 -0.00004 -0.00006 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00018 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 -0.00023 0.00000 0.00001 -0.00001 154 19 H 1S 0.00210 -0.00138 -0.00041 0.00044 0.00359 155 2S 0.00337 -0.00261 -0.00056 0.00008 0.00064 156 20 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 157 2S 0.00033 0.00021 -0.00032 0.00001 0.00022 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00007 0.00004 0.00001 -0.00002 0.00000 160 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 163 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 164 2PZ 0.00000 0.00000 0.00002 0.00000 0.00001 165 3S -0.00001 -0.00004 0.00013 -0.00004 0.00002 166 3PX -0.00003 0.00005 0.00007 0.00000 -0.00001 167 3PY 0.00010 -0.00006 0.00010 0.00000 0.00008 168 3PZ -0.00004 -0.00001 0.00038 -0.00004 0.00013 169 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 175 23 O 1S -0.00001 -0.00004 0.00000 -0.00009 -0.00003 176 2S 0.00021 0.00111 -0.00019 0.00166 0.00057 177 2PX -0.00069 0.00394 -0.00025 0.00027 0.00003 178 2PY 0.00162 -0.00088 -0.00052 0.00279 0.00102 179 2PZ 0.00032 0.00079 0.00017 0.00123 0.00016 180 3S 0.00061 0.00123 -0.00005 0.00119 0.00077 181 3PX -0.00229 0.00637 -0.00071 -0.00001 0.00000 182 3PY 0.00391 -0.00176 -0.00162 0.00080 0.00057 183 3PZ 0.00066 0.00111 -0.00053 0.00085 0.00048 184 4XX -0.00003 0.00009 0.00000 -0.00002 -0.00001 185 4YY 0.00005 -0.00004 -0.00001 0.00001 -0.00002 186 4ZZ 0.00003 0.00008 -0.00004 0.00010 0.00001 187 4XY 0.00000 -0.00001 -0.00003 0.00007 0.00000 188 4XZ -0.00003 0.00018 0.00000 0.00002 0.00000 189 4YZ 0.00004 -0.00006 0.00000 0.00011 -0.00003 136 137 138 139 140 136 4YZ 0.00157 137 17 C 1S 0.00000 2.05261 138 2S 0.00000 -0.01388 0.33256 139 2PX 0.00000 0.00000 0.00000 0.37249 140 2PY 0.00216 0.00000 0.00000 0.00000 0.35372 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.03169 0.22154 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.08660 0.00000 144 3PY 0.00129 0.00000 0.00000 0.00000 0.10358 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00119 -0.00395 0.00000 0.00000 147 4YY 0.00000 -0.00098 -0.00823 0.00000 0.00000 148 4ZZ 0.00000 -0.00136 -0.00089 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00002 0.00000 -0.00004 -0.00012 0.00100 154 19 H 1S 0.00064 0.00000 -0.00021 0.00001 -0.00002 155 2S 0.00014 0.00025 -0.00404 -0.00022 -0.00034 156 20 H 1S 0.00001 -0.00228 0.03690 0.05132 0.00793 157 2S 0.00001 -0.00156 0.01878 0.03191 0.00288 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 -0.00001 0.00018 0.00017 0.00049 160 22 O 1S 0.00000 0.00000 -0.00007 -0.00030 -0.00042 161 2S 0.00000 -0.00002 0.00123 0.00540 0.00793 162 2PX 0.00001 -0.00013 0.00564 0.00309 0.02017 163 2PY 0.00001 -0.00023 0.01163 0.01937 0.01475 164 2PZ 0.00001 -0.00005 0.00233 0.00370 0.00492 165 3S -0.00002 0.00037 -0.00405 0.00959 0.00778 166 3PX 0.00006 -0.00126 0.01050 -0.00174 0.02146 167 3PY 0.00006 -0.00205 0.02126 0.01956 0.00871 168 3PZ 0.00008 -0.00079 0.00710 0.00651 0.00656 169 4XX 0.00000 -0.00002 0.00024 -0.00045 0.00135 170 4YY 0.00000 -0.00006 0.00082 0.00109 -0.00105 171 4ZZ 0.00001 -0.00001 0.00013 0.00044 0.00047 172 4XY 0.00000 -0.00016 0.00148 0.00008 0.00068 173 4XZ 0.00001 -0.00005 0.00045 0.00010 0.00134 174 4YZ 0.00000 -0.00007 0.00081 0.00104 0.00074 175 23 O 1S -0.00005 0.00000 0.00000 0.00000 0.00000 176 2S 0.00087 0.00000 -0.00003 -0.00003 -0.00003 177 2PX 0.00138 0.00000 0.00001 0.00003 -0.00008 178 2PY 0.00035 0.00000 -0.00004 -0.00005 0.00007 179 2PZ 0.00028 0.00000 -0.00017 -0.00005 -0.00008 180 3S 0.00101 -0.00001 -0.00011 -0.00084 -0.00115 181 3PX 0.00089 -0.00001 0.00029 -0.00018 -0.00155 182 3PY -0.00001 0.00003 -0.00090 -0.00102 0.00052 183 3PZ 0.00077 0.00012 -0.00335 -0.00042 -0.00153 184 4XX 0.00002 0.00000 0.00000 0.00000 0.00002 185 4YY 0.00002 0.00000 0.00000 0.00002 -0.00001 186 4ZZ 0.00002 0.00000 -0.00003 0.00001 -0.00001 187 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ -0.00002 0.00000 0.00001 0.00000 0.00001 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00002 141 142 143 144 145 141 2PZ 0.42804 142 3S 0.00000 0.29976 143 3PX 0.00000 0.00000 0.08172 144 3PY 0.00000 0.00000 0.00000 0.12476 145 3PZ 0.06761 0.00000 0.00000 0.00000 0.05431 146 4XX 0.00000 -0.00315 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00569 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00013 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 -0.00005 0.00001 0.00032 0.00004 153 2S 0.00005 -0.00222 -0.00068 0.00603 0.00084 154 19 H 1S -0.00048 -0.00438 0.00001 -0.00015 -0.00396 155 2S -0.00663 -0.01601 0.00022 -0.00044 -0.00968 156 20 H 1S 0.03847 0.05109 0.02349 0.00330 0.01136 157 2S 0.02289 0.03020 0.02377 -0.00080 0.00771 158 21 H 1S 0.00000 0.00021 0.00011 0.00022 -0.00007 159 2S 0.00002 0.00178 0.00034 0.00191 -0.00023 160 22 O 1S -0.00007 0.00133 0.00045 0.00029 -0.00027 161 2S 0.00179 -0.02021 -0.00588 -0.00428 0.00287 162 2PX 0.00360 0.00685 -0.00120 0.00777 0.00155 163 2PY 0.00636 0.00349 0.00347 0.00051 0.00069 164 2PZ -0.00073 0.00289 0.00029 -0.00129 0.00461 165 3S -0.00266 -0.06296 -0.01076 -0.01156 0.00244 166 3PX 0.00438 0.01610 -0.00697 0.00886 0.00298 167 3PY 0.00721 0.00095 0.00196 -0.00193 -0.00011 168 3PZ -0.00457 0.00839 0.00115 -0.00310 0.01105 169 4XX 0.00049 0.00101 -0.00055 0.00207 0.00016 170 4YY 0.00079 0.00153 0.00103 -0.00127 0.00052 171 4ZZ 0.00000 0.00058 0.00029 -0.00036 -0.00023 172 4XY 0.00040 0.00042 0.00005 0.00000 0.00004 173 4XZ 0.00014 0.00017 0.00001 0.00020 0.00012 174 4YZ 0.00022 0.00017 0.00006 0.00001 0.00020 175 23 O 1S 0.00000 -0.00013 -0.00001 0.00000 -0.00014 176 2S -0.00007 0.00200 0.00035 0.00009 0.00147 177 2PX -0.00013 0.00027 -0.00029 -0.00124 -0.00151 178 2PY -0.00016 -0.00074 -0.00007 0.00019 -0.00020 179 2PZ -0.00034 -0.00427 0.00087 0.00105 -0.00423 180 3S 0.00120 0.01262 -0.00038 -0.00127 0.00962 181 3PX -0.00159 0.00197 -0.00247 -0.00483 -0.00484 182 3PY -0.00165 -0.00357 -0.00098 -0.00142 0.00009 183 3PZ -0.00361 -0.01641 0.00303 0.00199 -0.01059 184 4XX -0.00002 -0.00011 -0.00006 0.00011 -0.00017 185 4YY -0.00004 0.00004 0.00016 -0.00009 -0.00019 186 4ZZ -0.00006 -0.00062 0.00015 0.00005 -0.00056 187 4XY 0.00001 0.00000 -0.00001 0.00000 -0.00002 188 4XZ 0.00006 -0.00001 0.00000 0.00000 -0.00001 189 4YZ 0.00012 0.00000 0.00000 0.00001 0.00010 146 147 148 149 150 146 4XX 0.00177 147 4YY -0.00017 0.00257 148 4ZZ -0.00012 -0.00022 0.00122 149 4XY 0.00000 0.00000 0.00000 0.00159 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00181 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00009 -0.00023 0.00000 0.00001 -0.00001 154 19 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 155 2S 0.00033 0.00021 -0.00032 0.00001 0.00022 156 20 H 1S 0.00210 -0.00138 -0.00041 0.00044 0.00359 157 2S 0.00337 -0.00261 -0.00056 0.00008 0.00064 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00007 0.00004 0.00001 -0.00002 0.00000 160 22 O 1S -0.00001 -0.00004 0.00000 -0.00009 -0.00003 161 2S 0.00021 0.00111 -0.00019 0.00166 0.00057 162 2PX -0.00069 0.00394 -0.00025 0.00027 0.00003 163 2PY 0.00162 -0.00088 -0.00052 0.00279 0.00102 164 2PZ 0.00032 0.00079 0.00017 0.00123 0.00016 165 3S 0.00061 0.00123 -0.00005 0.00119 0.00077 166 3PX -0.00229 0.00637 -0.00071 -0.00001 0.00000 167 3PY 0.00391 -0.00176 -0.00162 0.00080 0.00057 168 3PZ 0.00066 0.00111 -0.00053 0.00085 0.00048 169 4XX -0.00003 0.00009 0.00000 -0.00002 -0.00001 170 4YY 0.00005 -0.00004 -0.00001 0.00001 -0.00002 171 4ZZ 0.00003 0.00008 -0.00004 0.00010 0.00001 172 4XY 0.00000 -0.00001 -0.00003 0.00007 0.00000 173 4XZ -0.00003 0.00018 0.00000 0.00002 0.00000 174 4YZ 0.00004 -0.00006 0.00000 0.00011 -0.00003 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00001 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00002 0.00000 0.00001 180 3S -0.00001 -0.00004 0.00013 -0.00004 0.00002 181 3PX -0.00003 0.00005 0.00007 0.00000 -0.00001 182 3PY 0.00010 -0.00006 0.00010 0.00000 0.00008 183 3PZ -0.00004 -0.00001 0.00038 -0.00004 0.00013 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 151 152 153 154 155 151 4YZ 0.00157 152 18 H 1S 0.00000 0.22402 153 2S 0.00002 0.12519 0.21160 154 19 H 1S 0.00001 0.00000 0.00002 0.21512 155 2S 0.00001 0.00002 0.00069 0.10465 0.14254 156 20 H 1S 0.00064 0.00000 0.00002 0.00000 -0.00011 157 2S 0.00014 0.00002 0.00069 -0.00011 -0.00002 158 21 H 1S 0.00000 -0.00070 -0.01251 0.00000 -0.00001 159 2S -0.00001 -0.01129 -0.04311 -0.00001 -0.00030 160 22 O 1S -0.00005 0.00000 0.00001 0.00000 0.00000 161 2S 0.00087 -0.00004 -0.00042 0.00000 0.00002 162 2PX 0.00138 -0.00004 -0.00126 0.00000 -0.00001 163 2PY 0.00035 -0.00022 -0.00591 0.00000 0.00009 164 2PZ 0.00028 -0.00003 -0.00110 0.00000 0.00014 165 3S 0.00101 -0.00132 0.00072 0.00001 -0.00003 166 3PX 0.00089 -0.00094 -0.00545 0.00001 -0.00016 167 3PY -0.00001 -0.00548 -0.02470 0.00002 0.00085 168 3PZ 0.00077 -0.00051 -0.00359 0.00003 0.00113 169 4XX 0.00002 -0.00001 -0.00031 0.00000 0.00000 170 4YY 0.00002 0.00008 0.00050 0.00000 0.00000 171 4ZZ 0.00002 0.00000 -0.00032 0.00000 0.00002 172 4XY 0.00003 0.00001 0.00003 0.00000 0.00000 173 4XZ -0.00002 0.00000 -0.00002 0.00000 0.00000 174 4YZ 0.00000 0.00002 -0.00016 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00001 0.00000 0.00013 176 2S 0.00000 -0.00004 -0.00042 -0.00005 -0.00188 177 2PX 0.00001 -0.00004 -0.00126 -0.00014 -0.00395 178 2PY 0.00001 -0.00022 -0.00591 -0.00002 -0.00014 179 2PZ 0.00001 -0.00003 -0.00110 -0.00001 -0.00015 180 3S -0.00002 -0.00132 0.00072 -0.00231 -0.01050 181 3PX 0.00006 -0.00094 -0.00545 -0.00334 -0.01532 182 3PY 0.00006 -0.00548 -0.02470 0.00014 0.00253 183 3PZ 0.00008 -0.00051 -0.00359 -0.00014 -0.00045 184 4XX 0.00000 -0.00001 -0.00031 0.00005 0.00026 185 4YY 0.00000 0.00008 0.00050 0.00002 0.00006 186 4ZZ 0.00001 0.00000 -0.00032 0.00000 0.00015 187 4XY 0.00000 0.00001 0.00003 0.00005 0.00006 188 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00004 189 4YZ 0.00000 0.00002 -0.00016 0.00001 0.00002 156 157 158 159 160 156 20 H 1S 0.21512 157 2S 0.10465 0.14254 158 21 H 1S 0.00000 -0.00001 0.22383 159 2S -0.00001 -0.00030 0.11186 0.15543 160 22 O 1S 0.00000 0.00013 0.00000 0.00008 2.07561 161 2S -0.00005 -0.00188 -0.00006 -0.00110 -0.04155 162 2PX -0.00014 -0.00395 -0.00019 -0.00457 0.00000 163 2PY -0.00002 -0.00014 0.00000 0.00071 0.00000 164 2PZ -0.00001 -0.00015 -0.00004 -0.00113 0.00000 165 3S -0.00231 -0.01050 -0.00220 -0.00661 -0.04121 166 3PX -0.00334 -0.01532 -0.00420 -0.01724 0.00000 167 3PY 0.00014 0.00253 0.00066 0.00501 0.00000 168 3PZ -0.00014 -0.00045 -0.00045 -0.00346 0.00000 169 4XX 0.00005 0.00026 0.00005 0.00068 -0.00043 170 4YY 0.00002 0.00006 0.00001 -0.00005 -0.00054 171 4ZZ 0.00000 0.00015 0.00000 -0.00021 -0.00042 172 4XY 0.00005 0.00006 0.00006 0.00016 0.00000 173 4XZ 0.00001 0.00004 0.00003 -0.00005 0.00000 174 4YZ 0.00001 0.00002 0.00001 0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00008 0.00000 176 2S 0.00000 0.00002 -0.00006 -0.00110 0.00000 177 2PX 0.00000 -0.00001 -0.00019 -0.00457 0.00000 178 2PY 0.00000 0.00009 0.00000 0.00071 0.00000 179 2PZ 0.00000 0.00014 -0.00004 -0.00113 0.00000 180 3S 0.00001 -0.00003 -0.00220 -0.00661 -0.00001 181 3PX 0.00001 -0.00016 -0.00420 -0.01724 0.00000 182 3PY 0.00002 0.00085 0.00066 0.00501 0.00000 183 3PZ 0.00003 0.00113 -0.00045 -0.00346 0.00003 184 4XX 0.00000 0.00000 0.00005 0.00068 0.00000 185 4YY 0.00000 0.00000 0.00001 -0.00005 0.00000 186 4ZZ 0.00000 0.00002 0.00000 -0.00021 0.00000 187 4XY 0.00000 0.00000 0.00006 0.00016 0.00000 188 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 161 162 163 164 165 161 2S 0.50274 162 2PX 0.00000 0.74389 163 2PY 0.00000 0.00000 0.61889 164 2PZ 0.00000 0.00000 0.00000 0.66752 165 3S 0.45392 0.00000 0.00000 0.00000 0.76073 166 3PX 0.00000 0.24768 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.18660 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.21363 0.00000 169 4XX -0.00427 0.00000 0.00000 0.00000 -0.00755 170 4YY -0.00044 0.00000 0.00000 0.00000 -0.00047 171 4ZZ -0.00460 0.00000 0.00000 0.00000 -0.01246 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2S 0.00000 0.00000 0.00000 -0.00001 0.00034 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00001 0.00000 0.00000 -0.00010 -0.00120 180 3S 0.00034 0.00000 0.00000 -0.00120 0.00559 181 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 183 3PZ -0.00069 0.00000 0.00000 -0.00639 -0.00581 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00029 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.33563 167 3PY 0.00000 0.23553 168 3PZ 0.00000 0.00000 0.27451 169 4XX 0.00000 0.00000 0.00000 0.00115 170 4YY 0.00000 0.00000 0.00000 0.00001 0.00074 171 4ZZ 0.00000 0.00000 0.00000 -0.00010 -0.00009 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00003 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00069 0.00000 0.00000 177 2PX -0.00009 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00018 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00639 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00581 0.00001 0.00000 181 3PX -0.00046 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00197 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.02512 -0.00002 -0.00010 184 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00010 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00006 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00004 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00293 172 4XY 0.00000 0.00055 173 4XZ 0.00000 0.00000 0.00156 174 4YZ 0.00000 0.00000 0.00000 0.00154 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 180 3S -0.00029 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 183 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00043 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00054 186 4ZZ 0.00003 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.74389 178 2PY 0.00000 0.00000 0.61889 179 2PZ 0.00000 0.00000 0.00000 0.66752 180 3S 0.45392 0.00000 0.00000 0.00000 0.76073 181 3PX 0.00000 0.24768 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.18660 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.21363 0.00000 184 4XX -0.00427 0.00000 0.00000 0.00000 -0.00755 185 4YY -0.00044 0.00000 0.00000 0.00000 -0.00047 186 4ZZ -0.00460 0.00000 0.00000 0.00000 -0.01246 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.33563 182 3PY 0.00000 0.23553 183 3PZ 0.00000 0.00000 0.27451 184 4XX 0.00000 0.00000 0.00000 0.00115 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00074 186 4ZZ 0.00000 0.00000 0.00000 -0.00010 -0.00009 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00293 187 4XY 0.00000 0.00055 188 4XZ 0.00000 0.00000 0.00156 189 4YZ 0.00000 0.00000 0.00000 0.00154 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.69718 4 2PY 0.60226 5 2PZ 0.72574 6 3S 0.58678 7 3PX 0.24617 8 3PY 0.33971 9 3PZ 0.24543 10 4XX -0.00554 11 4YY -0.01606 12 4ZZ 0.01166 13 4XY 0.00783 14 4XZ 0.00693 15 4YZ 0.00345 16 2 H 1S 0.53316 17 2S 0.34211 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.72129 21 2PY 0.60696 22 2PZ 0.74878 23 3S 0.49775 24 3PX 0.21532 25 3PY 0.40280 26 3PZ 0.20002 27 4XX 0.00313 28 4YY -0.01975 29 4ZZ 0.00166 30 4XY 0.00532 31 4XZ 0.01200 32 4YZ 0.00646 33 4 H 1S 0.53326 34 2S 0.34344 35 5 C 1S 1.99196 36 2S 0.70788 37 2PX 0.72129 38 2PY 0.60696 39 2PZ 0.74878 40 3S 0.49775 41 3PX 0.21532 42 3PY 0.40280 43 3PZ 0.20002 44 4XX 0.00313 45 4YY -0.01975 46 4ZZ 0.00166 47 4XY 0.00532 48 4XZ 0.01200 49 4YZ 0.00646 50 6 H 1S 0.53326 51 2S 0.34344 52 7 C 1S 1.99262 53 2S 0.70375 54 2PX 0.69718 55 2PY 0.60226 56 2PZ 0.72574 57 3S 0.58678 58 3PX 0.24617 59 3PY 0.33971 60 3PZ 0.24543 61 4XX -0.00554 62 4YY -0.01606 63 4ZZ 0.01166 64 4XY 0.00783 65 4XZ 0.00693 66 4YZ 0.00345 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.71024 72 2PY 0.70886 73 2PZ 0.68425 74 3S 0.58576 75 3PX 0.30475 76 3PY 0.31162 77 3PZ 0.27242 78 4XX 0.00462 79 4YY 0.00442 80 4ZZ -0.00230 81 4XY 0.00536 82 4XZ 0.00752 83 4YZ 0.00713 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.71024 91 2PY 0.70886 92 2PZ 0.68425 93 3S 0.58576 94 3PX 0.30475 95 3PY 0.31162 96 3PZ 0.27242 97 4XX 0.00462 98 4YY 0.00442 99 4ZZ -0.00230 100 4XY 0.00536 101 4XZ 0.00752 102 4YZ 0.00713 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.77487 110 2PY 0.67626 111 2PZ 0.53365 112 3S 0.44897 113 3PX 0.28851 114 3PY 0.18874 115 3PZ 0.10123 116 4XX 0.01050 117 4YY 0.00760 118 4ZZ 0.00403 119 4XY 0.01635 120 4XZ 0.01270 121 4YZ 0.02514 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.64390 125 2PY 0.60645 126 2PZ 0.75457 127 3S 0.48908 128 3PX 0.24775 129 3PY 0.27378 130 3PZ 0.17607 131 4XX -0.00146 132 4YY -0.00674 133 4ZZ 0.00492 134 4XY 0.01183 135 4XZ 0.01347 136 4YZ 0.01211 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.64390 140 2PY 0.60645 141 2PZ 0.75457 142 3S 0.48908 143 3PX 0.24775 144 3PY 0.27378 145 3PZ 0.17607 146 4XX -0.00146 147 4YY -0.00674 148 4ZZ 0.00492 149 4XY 0.01183 150 4XZ 0.01347 151 4YZ 0.01211 152 18 H 1S 0.54065 153 2S 0.33336 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.52886 157 2S 0.31108 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 1.04403 163 2PY 0.90458 164 2PZ 0.96627 165 3S 1.01132 166 3PX 0.60067 167 3PY 0.48629 168 3PZ 0.56110 169 4XX -0.00756 170 4YY 0.00299 171 4ZZ -0.00142 172 4XY 0.00463 173 4XZ 0.00583 174 4YZ 0.00877 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 1.04403 178 2PY 0.90458 179 2PZ 0.96627 180 3S 1.01132 181 3PX 0.60067 182 3PY 0.48629 183 3PZ 0.56110 184 4XX -0.00756 185 4YY 0.00299 186 4ZZ -0.00142 187 4XY 0.00463 188 4XZ 0.00583 189 4YZ 0.00877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996749 0.361729 0.567559 -0.049074 -0.040452 0.005863 2 H 0.361729 0.610152 -0.038390 -0.007911 0.007059 -0.000146 3 C 0.567559 -0.038390 4.863714 0.366954 0.513846 -0.050068 4 H -0.049074 -0.007911 0.366954 0.612023 -0.050068 -0.007056 5 C -0.040452 0.007059 0.513846 -0.050068 4.863714 0.366954 6 H 0.005863 -0.000146 -0.050068 -0.007056 0.366954 0.612023 7 C -0.023077 0.000197 -0.040452 0.005863 0.567559 -0.049074 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038390 -0.007911 9 C -0.035090 0.005215 -0.030116 -0.000116 -0.024795 0.005622 10 H 0.001629 -0.000165 0.000899 0.000016 0.003490 -0.000185 11 H 0.002205 -0.000109 0.001827 -0.000002 -0.005806 -0.000064 12 C 0.371242 -0.053191 -0.024795 0.005622 -0.030116 -0.000116 13 H -0.037708 -0.001211 0.003490 -0.000185 0.000899 0.000016 14 H -0.034290 -0.000542 -0.005806 -0.000064 0.001827 -0.000002 15 C 0.001062 -0.000074 0.002094 0.000109 0.002094 0.000109 16 C -0.005097 0.000944 -0.027138 0.000247 -0.014282 0.000046 17 C 0.108679 -0.008926 -0.014282 0.000046 -0.027138 0.000247 18 H -0.000105 0.000000 0.000173 0.000002 0.000173 0.000002 19 H 0.001567 -0.000045 0.001155 0.000012 -0.000241 -0.000105 20 H -0.025388 0.000007 -0.000241 -0.000105 0.001155 0.000012 21 H 0.000222 0.000003 -0.000026 0.000087 -0.000026 0.000087 22 O -0.020447 0.000694 0.001623 0.000455 0.002495 -0.000013 23 O -0.000063 -0.000014 0.002495 -0.000013 0.001623 0.000455 7 8 9 10 11 12 1 C -0.023077 0.000197 -0.035090 0.001629 0.002205 0.371242 2 H 0.000197 -0.000003 0.005215 -0.000165 -0.000109 -0.053191 3 C -0.040452 0.007059 -0.030116 0.000899 0.001827 -0.024795 4 H 0.005863 -0.000146 -0.000116 0.000016 -0.000002 0.005622 5 C 0.567559 -0.038390 -0.024795 0.003490 -0.005806 -0.030116 6 H -0.049074 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 7 C 4.996749 0.361729 0.371242 -0.037708 -0.034290 -0.035090 8 H 0.361729 0.610152 -0.053191 -0.001211 -0.000542 0.005215 9 C 0.371242 -0.053191 5.075071 0.356911 0.368644 0.329149 10 H -0.037708 -0.001211 0.356911 0.625244 -0.043449 -0.028744 11 H -0.034290 -0.000542 0.368644 -0.043449 0.601471 -0.035153 12 C -0.035090 0.005215 0.329149 -0.028744 -0.035153 5.075071 13 H 0.001629 -0.000165 -0.028744 -0.011487 0.004711 0.356911 14 H 0.002205 -0.000109 -0.035153 0.004711 -0.010679 0.368644 15 C 0.001062 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.108679 -0.008926 -0.016332 -0.005288 0.002106 -0.008676 17 C -0.005097 0.000944 -0.008676 0.000464 0.000388 -0.016332 18 H -0.000105 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.025388 0.000007 -0.002066 0.007912 -0.000275 0.000177 20 H 0.001567 -0.000045 0.000177 -0.000511 0.000014 -0.002066 21 H 0.000222 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000063 -0.000014 0.000172 -0.000004 -0.000001 0.000367 23 O -0.020447 0.000694 0.000367 0.000142 -0.000024 0.000172 13 14 15 16 17 18 1 C -0.037708 -0.034290 0.001062 -0.005097 0.108679 -0.000105 2 H -0.001211 -0.000542 -0.000074 0.000944 -0.008926 0.000000 3 C 0.003490 -0.005806 0.002094 -0.027138 -0.014282 0.000173 4 H -0.000185 -0.000064 0.000109 0.000247 0.000046 0.000002 5 C 0.000899 0.001827 0.002094 -0.014282 -0.027138 0.000173 6 H 0.000016 -0.000002 0.000109 0.000046 0.000247 0.000002 7 C 0.001629 0.002205 0.001062 0.108679 -0.005097 -0.000105 8 H -0.000165 -0.000109 -0.000074 -0.008926 0.000944 0.000000 9 C -0.028744 -0.035153 0.000003 -0.016332 -0.008676 0.000003 10 H -0.011487 0.004711 -0.000011 -0.005288 0.000464 0.000001 11 H 0.004711 -0.010679 0.000000 0.002106 0.000388 0.000000 12 C 0.356911 0.368644 0.000003 -0.008676 -0.016332 0.000003 13 H 0.625244 -0.043449 -0.000011 0.000464 -0.005288 0.000001 14 H -0.043449 0.601471 0.000000 0.000388 0.002106 0.000000 15 C -0.000011 0.000000 4.653441 -0.062523 -0.062523 0.344909 16 C 0.000464 0.000388 -0.062523 4.925902 0.511364 0.005053 17 C -0.005288 0.002106 -0.062523 0.511364 4.925902 0.005053 18 H 0.000001 0.000000 0.344909 0.005053 0.005053 0.686002 19 H -0.000511 0.000014 0.005511 0.363407 -0.045556 0.000723 20 H 0.007912 -0.000275 0.005511 -0.045556 0.363407 0.000723 21 H -0.000001 0.000000 0.370053 0.005089 0.005089 -0.067622 22 O 0.000142 -0.000024 0.265675 -0.040904 0.232635 -0.050489 23 O -0.000004 -0.000001 0.265675 0.232635 -0.040904 -0.050489 19 20 21 22 23 1 C 0.001567 -0.025388 0.000222 -0.020447 -0.000063 2 H -0.000045 0.000007 0.000003 0.000694 -0.000014 3 C 0.001155 -0.000241 -0.000026 0.001623 0.002495 4 H 0.000012 -0.000105 0.000087 0.000455 -0.000013 5 C -0.000241 0.001155 -0.000026 0.002495 0.001623 6 H -0.000105 0.000012 0.000087 -0.000013 0.000455 7 C -0.025388 0.001567 0.000222 -0.000063 -0.020447 8 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 9 C -0.002066 0.000177 -0.000003 0.000172 0.000367 10 H 0.007912 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 12 C 0.000177 -0.002066 -0.000003 0.000367 0.000172 13 H -0.000511 0.007912 -0.000001 0.000142 -0.000004 14 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005511 0.370053 0.265675 0.265675 16 C 0.363407 -0.045556 0.005089 -0.040904 0.232635 17 C -0.045556 0.363407 0.005089 0.232635 -0.040904 18 H 0.000723 0.000723 -0.067622 -0.050489 -0.050489 19 H 0.566971 -0.000241 -0.000316 0.002095 -0.034867 20 H -0.000241 0.566971 -0.000316 -0.034867 0.002095 21 H -0.000316 -0.000316 0.602992 -0.034064 -0.034064 22 O 0.002095 -0.034867 -0.034064 8.198894 -0.046036 23 O -0.034867 0.002095 -0.034064 -0.046036 8.198894 Mulliken charges: 1 1 C -0.147912 2 H 0.124727 3 C -0.101574 4 H 0.123305 5 C -0.101574 6 H 0.123305 7 C -0.147912 8 H 0.124727 9 C -0.278293 10 H 0.127346 11 H 0.149027 12 C -0.278293 13 H 0.127346 14 H 0.149027 15 C 0.207900 16 C 0.078396 17 C 0.078396 18 H 0.125990 19 H 0.160060 20 H 0.160060 21 H 0.152591 22 O -0.478323 23 O -0.478323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023185 3 C 0.021731 5 C 0.021731 7 C -0.023185 9 C -0.001920 12 C -0.001920 15 C 0.486481 16 C 0.238456 17 C 0.238456 22 O -0.478323 23 O -0.478323 APT charges: 1 1 C 0.096342 2 H -0.023343 3 C -0.068033 4 H 0.007993 5 C -0.068033 6 H 0.007993 7 C 0.096342 8 H -0.023343 9 C 0.094289 10 H -0.045910 11 H -0.051912 12 C 0.094289 13 H -0.045910 14 H -0.051912 15 C 0.812963 16 C 0.311491 17 C 0.311491 18 H -0.128412 19 H 0.010259 20 H 0.010259 21 H -0.052693 22 O -0.647105 23 O -0.647105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072999 3 C -0.060040 5 C -0.060040 7 C 0.072999 9 C -0.003533 12 C -0.003533 15 C 0.631859 16 C 0.321749 17 C 0.321749 22 O -0.647105 23 O -0.647105 Electronic spatial extent (au): = 1485.1484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0846 Y= -0.1275 Z= 0.0000 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1440 YY= -63.5555 ZZ= -66.3027 XY= -2.8223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8567 YY= 0.4452 ZZ= -2.3019 XY= -2.8223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8997 YYY= 28.7749 ZZZ= 0.0000 XYY= -0.4485 XXY= 11.0200 XXZ= 0.0000 XZZ= 2.8060 YZZ= -4.0792 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.8020 YYYY= -1039.8900 ZZZZ= -453.5135 XXXY= -10.3983 XXXZ= 0.0000 YYYX= -18.8634 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.2209 XXZZ= -134.4974 YYZZ= -281.2197 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1848 N-N= 6.491503624429D+02 E-N=-2.463408683759D+03 KE= 4.958693346352D+02 Symmetry A' KE= 2.703462188424D+02 Symmetry A" KE= 2.255231157928D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168142 29.026201 2 O -19.168137 29.026419 3 O -10.286014 15.888299 4 O -10.237375 15.880867 5 O -10.236767 15.892191 6 O -10.185785 15.881675 7 O -10.185615 15.887768 8 O -10.185000 15.891305 9 O -10.184985 15.885115 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102113 2.290438 13 O -1.006398 2.783777 14 O -0.830585 1.393776 15 O -0.761088 1.732926 16 O -0.735994 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871412 19 O -0.607836 1.694736 20 O -0.606733 1.507126 21 O -0.585296 1.405903 22 O -0.528804 1.344229 23 O -0.500677 1.235776 24 O -0.494694 0.988470 25 O -0.470842 1.372483 26 O -0.453085 1.129513 27 O -0.451446 1.558114 28 O -0.439893 1.455837 29 O -0.408474 1.373779 30 O -0.397520 1.222907 31 O -0.388480 1.334790 32 O -0.379516 1.738634 33 O -0.362695 1.578484 34 O -0.351216 2.028506 35 O -0.345819 1.372065 36 O -0.328465 2.079759 37 O -0.322518 1.475687 38 O -0.317248 1.376129 39 O -0.274640 1.485894 40 O -0.196485 1.364466 41 O -0.190537 1.731086 42 V -0.004621 1.485912 43 V 0.015425 1.609467 44 V 0.081004 0.915259 45 V 0.109312 1.687684 46 V 0.112679 1.183758 47 V 0.119665 0.934120 48 V 0.130576 1.027805 49 V 0.133830 1.168305 50 V 0.145688 1.769689 51 V 0.154505 1.476369 52 V 0.169650 1.340694 53 V 0.171640 1.166449 54 V 0.175199 1.480252 55 V 0.180012 1.673570 56 V 0.197232 1.280109 57 V 0.203002 1.210245 58 V 0.212532 2.247579 59 V 0.242897 1.377413 60 V 0.243183 1.426357 61 V 0.247891 1.298409 62 V 0.305767 1.659875 63 V 0.317431 1.461589 64 V 0.328652 1.784668 65 V 0.375850 2.420418 66 V 0.435526 1.974877 67 V 0.470786 1.836138 68 V 0.482677 1.849401 69 V 0.487322 1.723446 70 V 0.505748 1.944002 71 V 0.530414 2.086880 72 V 0.534122 2.110839 73 V 0.546830 2.682807 74 V 0.570169 2.010550 75 V 0.573646 2.105197 76 V 0.582494 1.893075 77 V 0.582918 2.332999 78 V 0.605965 2.037559 79 V 0.626456 1.941503 80 V 0.646684 2.544746 81 V 0.651715 2.585722 82 V 0.680285 2.396449 83 V 0.691755 2.207283 84 V 0.725481 2.420009 85 V 0.738151 2.502923 86 V 0.747048 2.102113 87 V 0.763059 2.595587 88 V 0.804858 2.689959 89 V 0.812997 2.493181 90 V 0.824756 2.636548 91 V 0.835674 2.550333 92 V 0.847839 2.544124 93 V 0.849114 2.717481 94 V 0.859154 2.467335 95 V 0.866606 2.758933 96 V 0.882337 2.477305 97 V 0.888055 2.763382 98 V 0.891082 2.716577 99 V 0.897261 2.421029 100 V 0.904022 2.640227 101 V 0.919490 2.645991 102 V 0.950574 2.581707 103 V 0.962270 2.723210 104 V 0.973379 2.502363 105 V 0.985582 2.702637 106 V 1.011321 2.626260 107 V 1.053449 2.443982 108 V 1.076189 2.863231 109 V 1.120376 2.670619 110 V 1.129705 2.448435 111 V 1.140320 2.491301 112 V 1.148150 2.912166 113 V 1.199607 2.731486 114 V 1.202995 2.409978 115 V 1.251534 2.443023 116 V 1.289977 2.616530 117 V 1.314279 3.086837 118 V 1.329361 2.513843 119 V 1.399889 2.550911 120 V 1.415029 2.593748 121 V 1.441386 2.613922 122 V 1.462969 2.614747 123 V 1.486715 2.665873 124 V 1.533128 2.751266 125 V 1.563996 2.815369 126 V 1.584118 2.784682 127 V 1.628979 2.826423 128 V 1.644080 2.794749 129 V 1.679754 2.874856 130 V 1.732458 2.884041 131 V 1.746835 2.873338 132 V 1.759786 3.108753 133 V 1.792212 3.008106 134 V 1.857996 3.081145 135 V 1.870857 3.167703 136 V 1.893861 3.375112 137 V 1.898625 3.265852 138 V 1.944172 3.272783 139 V 1.961290 3.454010 140 V 1.963140 3.440386 141 V 1.988870 3.730954 142 V 2.013235 3.677278 143 V 2.015475 3.676749 144 V 2.023234 3.500555 145 V 2.059333 3.569058 146 V 2.077832 3.498481 147 V 2.098807 3.469634 148 V 2.113549 3.535526 149 V 2.181133 3.674634 150 V 2.183619 3.631320 151 V 2.237881 3.551312 152 V 2.261909 3.625770 153 V 2.278351 3.581324 154 V 2.279669 3.534041 155 V 2.316309 3.724615 156 V 2.318618 3.591495 157 V 2.372420 3.754146 158 V 2.414601 3.847208 159 V 2.448610 3.809488 160 V 2.459905 3.794849 161 V 2.464043 3.874300 162 V 2.482327 3.840109 163 V 2.510910 4.035234 164 V 2.550333 3.953543 165 V 2.590770 4.382709 166 V 2.633647 4.414847 167 V 2.648773 4.252943 168 V 2.674128 4.230541 169 V 2.691904 4.389523 170 V 2.701536 4.314727 171 V 2.754804 4.306990 172 V 2.767502 4.287396 173 V 2.803484 4.638664 174 V 2.888725 4.501863 175 V 2.896812 4.660205 176 V 2.943395 4.756897 177 V 3.132767 4.935404 178 V 3.137581 4.878399 179 V 4.011789 10.923707 180 V 4.124385 10.774119 181 V 4.127736 10.127309 182 V 4.223099 10.317786 183 V 4.288397 10.231923 184 V 4.360772 10.435707 185 V 4.379929 10.329983 186 V 4.448626 10.394598 187 V 4.509001 10.502690 188 V 4.603266 10.567489 189 V 4.870983 11.529786 Total kinetic energy from orbitals= 4.958693346352D+02 Exact polarizability: 95.221 1.772 113.356 0.000 0.000 96.186 Approx polarizability: 166.124 16.890 162.473 0.000 0.000 175.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9386 -6.4592 -4.7211 -4.6567 0.0005 0.0005 Low frequencies --- 0.0008 65.8961 111.4129 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.4303518 12.1805888 6.7648436 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 -- -520.9386 65.8857 111.4122 Red. masses -- 7.0569 3.4204 2.2890 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5105 0.3417 1.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.28 0.09 -0.03 0.12 0.04 -0.01 -0.03 0.00 2 1 0.10 0.13 0.06 -0.05 0.21 0.05 -0.02 -0.03 0.00 3 6 -0.03 0.01 0.06 -0.01 0.08 0.09 -0.02 -0.08 0.00 4 1 -0.10 -0.20 0.00 -0.02 0.16 0.15 -0.04 -0.11 0.00 5 6 -0.03 0.01 -0.06 0.01 -0.08 0.09 -0.02 -0.08 0.00 6 1 -0.10 -0.20 0.00 0.02 -0.16 0.15 -0.04 -0.11 0.00 7 6 0.21 0.28 -0.09 0.03 -0.12 0.04 -0.01 -0.03 0.00 8 1 0.10 0.13 -0.06 0.05 -0.21 0.05 -0.02 -0.03 0.00 9 6 0.01 0.00 0.00 0.11 0.02 -0.07 0.04 0.02 0.00 10 1 0.03 -0.11 -0.01 0.13 0.20 -0.21 0.03 0.06 0.00 11 1 -0.15 0.06 0.02 0.33 -0.01 -0.01 0.08 0.01 0.00 12 6 0.01 0.00 0.00 -0.11 -0.02 -0.07 0.04 0.02 0.00 13 1 0.03 -0.11 0.01 -0.13 -0.20 -0.21 0.03 0.06 0.00 14 1 -0.15 0.06 -0.02 -0.33 0.01 -0.01 0.08 0.01 0.00 15 6 0.02 -0.02 0.00 0.00 0.00 -0.11 0.24 0.13 0.00 16 6 -0.23 -0.28 0.10 -0.07 0.03 0.08 -0.06 0.00 0.00 17 6 -0.23 -0.28 -0.10 0.07 -0.03 0.08 -0.06 0.00 0.00 18 1 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.62 -0.13 0.00 19 1 0.19 0.21 -0.16 -0.14 0.08 0.19 -0.06 0.00 0.00 20 1 0.19 0.21 0.16 0.14 -0.08 0.19 -0.06 0.00 0.00 21 1 0.01 -0.03 0.00 0.00 0.00 -0.26 0.35 0.55 0.00 22 8 0.02 -0.01 0.00 0.17 -0.01 -0.06 -0.08 0.00 0.01 23 8 0.02 -0.01 0.00 -0.17 0.01 -0.06 -0.08 0.00 -0.01 4 5 6 A" A" A' Frequencies -- 131.8435 162.6187 167.8086 Red. masses -- 4.4024 2.6034 4.6491 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0369 1.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.24 0.10 -0.06 -0.03 0.02 0.08 0.03 0.00 2 1 0.16 0.32 0.11 -0.13 -0.05 0.02 0.10 0.03 0.00 3 6 0.04 0.08 0.04 -0.03 -0.03 0.09 0.13 0.22 0.00 4 1 0.07 0.13 0.04 -0.07 -0.09 0.10 0.21 0.37 0.00 5 6 -0.04 -0.08 0.04 0.03 0.03 0.09 0.13 0.22 0.00 6 1 -0.07 -0.13 0.04 0.07 0.09 0.10 0.21 0.37 0.00 7 6 -0.12 -0.24 0.10 0.06 0.03 0.02 0.08 0.03 0.00 8 1 -0.16 -0.32 0.11 0.13 0.05 0.02 0.10 0.03 0.00 9 6 -0.08 -0.14 0.02 -0.09 -0.11 -0.01 -0.03 -0.08 0.00 10 1 -0.11 -0.22 0.16 -0.09 -0.40 0.13 -0.01 -0.18 0.00 11 1 -0.12 -0.20 -0.18 -0.39 -0.09 -0.18 -0.14 -0.05 0.00 12 6 0.08 0.14 0.02 0.09 0.11 -0.01 -0.03 -0.08 0.00 13 1 0.11 0.22 0.16 0.09 0.40 0.13 -0.01 -0.18 0.00 14 1 0.12 0.20 -0.18 0.39 0.09 -0.18 -0.14 -0.05 0.00 15 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.01 -0.06 0.00 16 6 0.07 0.07 -0.05 -0.03 -0.04 -0.04 0.05 0.03 0.00 17 6 -0.07 -0.07 -0.05 0.03 0.04 -0.04 0.05 0.03 0.00 18 1 0.00 0.00 -0.17 0.00 0.00 0.11 0.26 -0.23 0.00 19 1 0.03 0.00 -0.04 -0.01 0.01 -0.04 0.07 0.13 0.02 20 1 -0.03 0.00 -0.04 0.01 -0.01 -0.04 0.07 0.13 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 -0.09 0.08 0.21 0.00 22 8 -0.10 -0.06 -0.05 0.12 0.09 -0.05 -0.20 -0.14 0.02 23 8 0.10 0.06 -0.05 -0.12 -0.09 -0.05 -0.20 -0.14 -0.02 7 8 9 A" A' A' Frequencies -- 232.5525 264.5780 391.1675 Red. masses -- 4.1720 4.1078 3.2722 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0748 0.7799 3.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.06 -0.09 0.05 -0.01 -0.04 -0.14 -0.01 2 1 0.13 0.01 0.05 -0.11 0.06 -0.01 -0.08 -0.25 -0.03 3 6 0.03 0.05 -0.01 -0.08 0.05 -0.01 0.05 0.16 0.01 4 1 0.06 0.08 -0.02 -0.10 0.01 -0.01 0.16 0.33 -0.02 5 6 -0.03 -0.05 -0.01 -0.08 0.05 0.01 0.05 0.16 -0.01 6 1 -0.06 -0.08 -0.02 -0.10 0.01 0.01 0.16 0.33 0.02 7 6 -0.07 -0.07 0.06 -0.09 0.05 0.01 -0.04 -0.14 0.01 8 1 -0.13 -0.01 0.05 -0.11 0.06 0.01 -0.08 -0.25 0.03 9 6 0.06 0.05 0.12 0.07 0.24 0.00 0.10 -0.01 -0.01 10 1 0.04 0.28 0.05 0.03 0.43 0.00 0.06 0.19 -0.01 11 1 0.29 0.02 0.21 0.29 0.18 -0.01 0.30 -0.05 0.02 12 6 -0.06 -0.05 0.12 0.07 0.24 0.00 0.10 -0.01 0.01 13 1 -0.04 -0.28 0.05 0.03 0.43 0.00 0.06 0.19 0.01 14 1 -0.29 -0.02 0.21 0.29 0.18 0.01 0.30 -0.05 -0.02 15 6 0.00 0.00 0.10 0.03 -0.15 0.00 -0.01 0.03 0.00 16 6 0.03 -0.08 -0.18 0.07 -0.08 -0.01 -0.17 -0.11 0.00 17 6 -0.03 0.08 -0.18 0.07 -0.08 0.01 -0.17 -0.11 0.00 18 1 0.00 0.00 0.27 0.08 -0.18 0.00 -0.07 0.08 0.00 19 1 0.05 -0.15 -0.25 0.02 -0.13 0.03 -0.17 -0.16 -0.03 20 1 -0.05 0.15 -0.25 0.02 -0.13 -0.03 -0.17 -0.16 0.03 21 1 0.00 0.00 0.13 0.05 -0.10 0.00 -0.03 -0.02 0.00 22 8 0.04 0.20 -0.05 0.00 -0.16 0.00 0.04 0.05 -0.01 23 8 -0.04 -0.20 -0.05 0.00 -0.16 0.00 0.04 0.05 0.01 10 11 12 A" A" A" Frequencies -- 527.5437 549.2861 582.5890 Red. masses -- 3.2819 5.4808 3.8360 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0243 0.0082 1.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.02 0.16 -0.08 0.06 -0.04 -0.07 -0.03 2 1 0.02 0.04 0.00 -0.09 0.09 0.07 0.02 -0.04 -0.03 3 6 0.08 0.23 0.03 0.20 -0.07 0.18 0.02 0.12 -0.03 4 1 0.21 0.52 0.08 0.31 -0.04 0.02 0.09 0.28 0.00 5 6 -0.08 -0.23 0.03 -0.20 0.07 0.18 -0.02 -0.12 -0.03 6 1 -0.21 -0.52 0.08 -0.31 0.04 0.02 -0.09 -0.28 0.00 7 6 0.05 0.09 -0.02 -0.16 0.08 0.06 0.04 0.07 -0.03 8 1 -0.02 -0.04 0.00 0.09 -0.09 0.07 -0.02 0.04 -0.03 9 6 -0.01 0.01 0.02 -0.14 0.16 -0.21 0.00 0.03 0.01 10 1 0.01 -0.13 0.05 -0.18 0.25 -0.16 0.01 -0.10 0.03 11 1 -0.20 0.07 0.03 -0.06 0.17 -0.13 -0.16 0.06 0.02 12 6 0.01 -0.01 0.02 0.14 -0.16 -0.21 0.00 -0.03 0.01 13 1 -0.01 0.13 0.05 0.18 -0.25 -0.16 -0.01 0.10 0.03 14 1 0.20 -0.07 0.03 0.06 -0.17 -0.13 0.16 -0.06 0.02 15 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 16 6 -0.10 -0.12 -0.01 0.02 0.01 -0.02 0.22 0.20 0.01 17 6 0.10 0.12 -0.01 -0.02 -0.01 -0.02 -0.22 -0.20 0.01 18 1 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 19 1 -0.03 -0.05 -0.05 0.03 0.01 -0.04 0.34 0.36 -0.05 20 1 0.03 0.05 -0.05 -0.03 -0.01 -0.04 -0.34 -0.36 -0.05 21 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 22 8 -0.05 -0.03 -0.01 0.01 0.02 -0.01 0.09 0.04 0.01 23 8 0.05 0.03 -0.01 -0.01 -0.02 -0.01 -0.09 -0.04 0.01 13 14 15 A' A' A' Frequencies -- 597.3803 700.9947 744.6074 Red. masses -- 5.4915 1.1697 6.5755 Frc consts -- 1.1546 0.3387 2.1480 IR Inten -- 2.4039 19.8506 1.5350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.32 0.01 0.01 0.04 0.00 0.00 -0.01 2 1 0.01 -0.08 0.31 0.21 0.40 0.10 0.07 0.17 0.02 3 6 -0.22 0.08 0.03 -0.01 -0.05 -0.01 -0.01 -0.03 0.00 4 1 -0.08 0.04 -0.22 0.18 0.37 0.04 0.09 0.20 0.05 5 6 -0.22 0.08 -0.03 -0.01 -0.05 0.01 -0.01 -0.03 0.00 6 1 -0.08 0.04 0.22 0.18 0.37 -0.04 0.09 0.20 -0.05 7 6 -0.01 -0.02 -0.32 0.01 0.01 -0.04 0.00 0.00 0.01 8 1 0.01 -0.08 -0.31 0.21 0.40 -0.10 0.07 0.17 -0.02 9 6 0.14 -0.13 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 0.05 0.08 0.04 0.00 0.00 0.02 -0.01 0.06 -0.02 11 1 0.21 -0.09 0.10 0.00 0.00 0.00 0.06 -0.01 0.03 12 6 0.14 -0.13 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.05 0.08 -0.04 0.00 0.00 -0.02 -0.01 0.06 0.02 14 1 0.21 -0.09 -0.10 0.00 0.00 0.00 0.06 -0.01 -0.03 15 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.07 0.20 0.00 16 6 0.08 0.06 0.02 -0.02 0.01 -0.02 0.07 -0.11 -0.03 17 6 0.08 0.06 -0.02 -0.02 0.01 0.02 0.07 -0.11 0.03 18 1 0.01 0.00 0.00 0.02 -0.03 0.00 -0.27 0.38 0.00 19 1 0.15 0.20 0.01 -0.20 -0.25 0.06 -0.12 0.01 0.27 20 1 0.15 0.20 -0.01 -0.20 -0.25 -0.06 -0.12 0.01 -0.27 21 1 0.00 0.02 0.00 0.01 -0.01 0.00 -0.12 0.08 0.00 22 8 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.39 23 8 -0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.39 16 17 18 A' A" A" Frequencies -- 781.1984 817.5884 818.3970 Red. masses -- 1.1467 1.6052 1.5518 Frc consts -- 0.4123 0.6322 0.6124 IR Inten -- 15.4293 0.8469 26.6858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.02 -0.03 0.06 0.01 0.01 0.00 2 1 -0.03 -0.12 0.02 0.29 0.49 0.14 0.01 0.02 0.00 3 6 0.02 0.04 0.00 -0.08 -0.07 -0.04 0.03 -0.01 0.00 4 1 -0.09 -0.27 -0.08 0.07 0.27 0.01 0.00 -0.14 -0.05 5 6 0.02 0.04 0.00 0.08 0.07 -0.04 -0.03 0.01 0.00 6 1 -0.09 -0.27 0.08 -0.07 -0.27 0.01 0.00 0.14 -0.05 7 6 0.01 0.01 -0.04 0.02 0.03 0.06 -0.01 -0.01 0.00 8 1 -0.03 -0.12 -0.02 -0.29 -0.49 0.14 -0.01 -0.02 0.00 9 6 0.03 0.02 -0.02 0.00 0.06 -0.02 0.01 -0.04 0.00 10 1 0.02 -0.19 0.10 0.04 -0.10 -0.02 0.00 0.06 -0.02 11 1 -0.20 0.05 -0.10 -0.15 0.10 -0.01 0.11 -0.07 -0.02 12 6 0.03 0.02 0.02 0.00 -0.06 -0.02 -0.01 0.04 0.00 13 1 0.02 -0.19 -0.10 -0.04 0.10 -0.02 0.00 -0.06 -0.02 14 1 -0.20 0.05 0.10 0.15 -0.10 -0.01 -0.11 0.07 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 6 0.00 0.01 -0.02 0.01 -0.02 0.04 0.03 -0.12 0.07 17 6 0.00 0.01 0.02 -0.01 0.02 0.04 -0.03 0.12 0.07 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 19 1 -0.33 -0.38 0.18 0.05 0.01 0.02 0.47 0.40 -0.20 20 1 -0.33 -0.38 -0.18 -0.05 -0.01 0.02 -0.47 -0.40 -0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 22 8 0.00 0.00 0.01 -0.02 0.03 -0.04 0.01 -0.01 -0.03 23 8 0.00 0.00 -0.01 0.02 -0.03 -0.04 -0.01 0.01 -0.03 19 20 21 A' A' A" Frequencies -- 837.5993 849.3894 866.7994 Red. masses -- 1.9909 1.6201 3.8458 Frc consts -- 0.8230 0.6886 1.7024 IR Inten -- 0.6360 1.7940 11.9667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.07 0.01 -0.06 0.06 0.00 -0.01 -0.03 2 1 -0.12 0.17 -0.06 0.00 -0.23 0.04 -0.11 -0.21 -0.06 3 6 -0.06 0.02 -0.01 0.01 -0.04 0.01 0.03 0.04 0.01 4 1 -0.05 0.09 0.02 0.19 0.26 -0.01 -0.05 -0.14 -0.01 5 6 -0.06 0.02 0.01 0.01 -0.04 -0.01 -0.03 -0.04 0.01 6 1 -0.05 0.09 -0.02 0.19 0.26 0.01 0.05 0.14 -0.01 7 6 -0.05 0.01 0.07 0.01 -0.06 -0.06 0.00 0.01 -0.03 8 1 -0.12 0.17 0.06 0.00 -0.23 -0.04 0.11 0.21 -0.06 9 6 0.13 -0.02 0.12 -0.02 0.11 -0.08 -0.01 -0.01 0.00 10 1 0.08 -0.34 0.41 -0.06 -0.18 0.16 -0.01 0.02 0.00 11 1 -0.22 -0.04 -0.18 -0.29 0.09 -0.31 0.04 -0.02 0.01 12 6 0.13 -0.02 -0.12 -0.02 0.11 0.08 0.01 0.01 0.00 13 1 0.08 -0.34 -0.41 -0.06 -0.18 -0.16 0.01 -0.02 0.00 14 1 -0.22 -0.04 0.18 -0.29 0.09 0.31 -0.04 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 16 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.09 -0.01 0.20 17 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.09 0.01 0.20 18 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.03 19 1 0.09 0.10 -0.06 0.15 0.17 -0.10 -0.16 -0.31 0.38 20 1 0.09 0.10 0.06 0.15 0.17 0.10 0.16 0.31 0.38 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.15 -0.13 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.15 -0.13 22 23 24 A" A' A" Frequencies -- 925.8635 961.4668 961.7349 Red. masses -- 2.1420 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6572 0.1778 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.13 -0.01 -0.08 0.00 0.00 -0.02 0.10 2 1 0.08 -0.26 0.11 0.35 0.40 0.08 0.11 0.05 0.11 3 6 0.05 -0.02 -0.04 0.01 0.05 -0.02 -0.03 0.12 -0.04 4 1 0.24 0.10 -0.23 -0.14 -0.31 -0.09 -0.32 -0.53 -0.12 5 6 -0.05 0.02 -0.04 0.01 0.05 0.02 0.03 -0.12 -0.04 6 1 -0.24 -0.10 -0.23 -0.14 -0.31 0.09 0.32 0.53 -0.12 7 6 -0.03 0.08 0.13 -0.01 -0.08 0.00 0.00 0.02 0.10 8 1 -0.08 0.26 0.11 0.35 0.40 -0.08 -0.11 -0.05 0.11 9 6 0.11 -0.10 -0.04 -0.01 0.02 -0.04 -0.01 0.07 -0.04 10 1 0.21 -0.21 -0.25 -0.03 -0.01 0.03 0.03 -0.09 -0.06 11 1 0.12 -0.16 -0.21 -0.01 -0.02 -0.15 -0.11 0.08 -0.07 12 6 -0.11 0.10 -0.04 -0.01 0.02 0.04 0.01 -0.07 -0.04 13 1 -0.21 0.21 -0.25 -0.03 -0.01 -0.03 -0.03 0.09 -0.06 14 1 -0.12 0.16 -0.21 -0.01 -0.02 0.15 0.11 -0.08 -0.07 15 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 16 6 0.00 0.02 -0.01 -0.03 0.00 -0.03 -0.02 0.00 -0.01 17 6 0.00 -0.02 -0.01 -0.03 0.00 0.03 0.02 0.00 -0.01 18 1 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 19 1 -0.06 -0.05 0.03 0.12 0.09 -0.16 -0.01 0.03 0.00 20 1 0.06 0.05 0.03 0.12 0.09 0.16 0.01 -0.03 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 25 26 27 A" A" A' Frequencies -- 972.1406 1008.1388 1016.9108 Red. masses -- 3.5435 1.7772 5.8214 Frc consts -- 1.9730 1.0642 3.5468 IR Inten -- 62.0421 6.3552 2.2926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.02 0.06 0.08 -0.02 -0.03 0.02 2 1 0.00 0.07 -0.03 -0.25 -0.51 -0.01 -0.04 0.12 0.05 3 6 0.02 -0.02 0.02 -0.10 0.00 -0.06 0.03 0.01 0.04 4 1 0.02 -0.01 0.02 0.01 0.33 0.04 -0.02 -0.08 0.05 5 6 -0.02 0.02 0.02 0.10 0.00 -0.06 0.03 0.01 -0.04 6 1 -0.02 0.01 0.02 -0.01 -0.33 0.04 -0.02 -0.08 -0.05 7 6 0.01 0.00 -0.04 -0.02 -0.06 0.08 -0.02 -0.03 -0.02 8 1 0.00 -0.07 -0.03 0.25 0.51 -0.01 -0.04 0.12 -0.05 9 6 0.01 -0.03 0.02 -0.06 0.06 -0.03 -0.01 0.02 0.03 10 1 0.00 0.02 0.03 -0.07 0.04 0.00 -0.05 0.05 0.09 11 1 0.02 -0.02 0.03 -0.05 0.05 -0.05 0.02 -0.01 -0.04 12 6 -0.01 0.03 0.02 0.06 -0.06 -0.03 -0.01 0.02 -0.03 13 1 0.00 -0.02 0.03 0.07 -0.04 0.00 -0.05 0.05 -0.09 14 1 -0.02 0.02 0.03 0.05 -0.05 -0.05 0.02 -0.01 0.04 15 6 0.00 0.00 0.35 0.00 0.00 0.03 -0.14 0.39 0.00 16 6 -0.08 0.05 0.00 -0.02 -0.02 0.02 0.18 -0.21 0.04 17 6 0.08 -0.05 0.00 0.02 0.02 0.02 0.18 -0.21 -0.04 18 1 0.00 0.00 0.23 0.00 0.00 0.01 -0.20 0.42 0.00 19 1 -0.15 0.38 0.25 0.07 0.12 -0.01 0.13 -0.22 0.12 20 1 0.15 -0.38 0.25 -0.07 -0.12 -0.01 0.13 -0.22 -0.12 21 1 0.00 0.00 0.50 0.00 0.00 0.05 -0.16 0.32 0.00 22 8 -0.02 -0.06 -0.17 0.00 -0.01 -0.02 -0.07 0.00 -0.18 23 8 0.02 0.06 -0.17 0.00 0.01 -0.02 -0.07 0.00 0.18 28 29 30 A' A" A' Frequencies -- 1024.9508 1051.8555 1072.3260 Red. masses -- 2.8540 2.0157 1.8905 Frc consts -- 1.7665 1.3140 1.2808 IR Inten -- 4.6097 5.3932 82.6395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.14 0.04 0.08 -0.04 -0.01 -0.04 -0.01 2 1 -0.33 0.19 0.16 -0.08 -0.12 -0.07 0.06 0.13 0.02 3 6 0.13 -0.01 0.12 0.05 -0.04 0.02 0.01 0.01 0.03 4 1 0.07 -0.17 0.11 0.04 -0.06 0.02 -0.05 -0.03 0.10 5 6 0.13 -0.01 -0.12 -0.05 0.04 0.02 0.01 0.01 -0.03 6 1 0.07 -0.17 -0.11 -0.04 0.06 0.02 -0.05 -0.03 -0.10 7 6 -0.04 -0.04 -0.14 -0.04 -0.08 -0.04 -0.01 -0.04 0.01 8 1 -0.33 0.19 -0.16 0.08 0.12 -0.07 0.06 0.13 -0.02 9 6 -0.05 0.03 0.15 0.14 0.10 0.01 -0.01 0.01 -0.01 10 1 -0.14 0.18 0.30 0.19 -0.40 0.13 -0.04 0.02 0.05 11 1 -0.05 0.04 0.18 -0.40 0.21 -0.05 0.04 -0.05 -0.14 12 6 -0.05 0.03 -0.15 -0.14 -0.10 0.01 -0.01 0.01 0.01 13 1 -0.14 0.18 -0.30 -0.19 0.40 0.13 -0.04 0.02 -0.05 14 1 -0.05 0.04 -0.18 0.40 -0.21 -0.05 0.04 -0.05 0.14 15 6 0.02 -0.03 0.00 0.00 0.00 0.01 0.01 -0.13 0.00 16 6 -0.03 0.02 -0.02 0.01 -0.03 0.01 0.05 -0.06 0.10 17 6 -0.03 0.02 0.02 -0.01 0.03 0.01 0.05 -0.06 -0.10 18 1 0.01 -0.03 0.00 0.00 0.00 -0.04 0.11 -0.20 0.00 19 1 0.04 0.05 -0.10 0.03 -0.01 -0.01 -0.16 0.27 0.52 20 1 0.04 0.05 0.10 -0.03 0.01 -0.01 -0.16 0.27 -0.52 21 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.05 0.05 0.00 22 8 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.03 0.09 0.00 23 8 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.03 0.09 0.00 31 32 33 A" A' A' Frequencies -- 1080.1783 1111.3767 1163.9853 Red. masses -- 3.0186 1.7462 1.5060 Frc consts -- 2.0751 1.2707 1.2021 IR Inten -- 1.4133 4.7879 9.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.06 0.04 0.00 0.00 -0.01 0.00 2 1 0.02 -0.02 0.01 -0.24 0.19 0.02 0.05 -0.01 0.00 3 6 -0.01 0.01 0.00 0.04 -0.01 0.10 0.00 0.00 0.00 4 1 -0.03 0.02 0.02 -0.16 0.04 0.46 -0.02 0.00 0.03 5 6 0.01 -0.01 0.00 0.04 -0.01 -0.10 0.00 0.00 0.00 6 1 0.03 -0.02 0.02 -0.16 0.04 -0.46 -0.02 0.00 -0.03 7 6 0.00 0.01 0.01 -0.06 0.04 0.00 0.00 -0.01 0.00 8 1 -0.02 0.02 0.01 -0.24 0.19 -0.02 0.05 -0.01 0.00 9 6 -0.02 0.00 0.00 0.04 -0.03 -0.11 0.00 0.00 0.00 10 1 -0.01 0.03 -0.03 0.08 -0.11 -0.18 -0.02 0.02 0.04 11 1 0.05 -0.01 0.03 0.07 -0.08 -0.24 0.01 -0.01 -0.02 12 6 0.02 0.00 0.00 0.04 -0.03 0.11 0.00 0.00 0.00 13 1 0.01 -0.03 -0.03 0.08 -0.11 0.18 -0.02 0.02 -0.04 14 1 -0.05 0.01 0.03 0.07 -0.08 0.24 0.01 -0.01 0.02 15 6 0.00 0.00 0.14 0.00 0.01 0.00 0.18 0.04 0.00 16 6 0.18 -0.13 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.03 17 6 -0.18 0.13 0.00 -0.01 0.02 0.01 -0.01 0.02 -0.03 18 1 0.00 0.00 -0.28 -0.02 0.03 0.00 -0.42 0.46 0.00 19 1 -0.07 -0.60 0.07 0.02 -0.05 -0.08 -0.07 0.08 0.13 20 1 0.07 0.60 0.07 0.02 -0.05 0.08 -0.07 0.08 -0.13 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 -0.71 0.00 22 8 0.09 -0.12 -0.05 0.00 -0.01 0.00 -0.04 -0.03 -0.02 23 8 -0.09 0.12 -0.05 0.00 -0.01 0.00 -0.04 -0.03 0.02 34 35 36 A' A" A' Frequencies -- 1187.6578 1191.3301 1198.8182 Red. masses -- 1.1798 1.1627 1.9755 Frc consts -- 0.9805 0.9723 1.6727 IR Inten -- 65.5541 0.0072 235.2522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.06 -0.02 -0.04 0.00 0.01 0.00 2 1 -0.34 0.22 0.02 0.49 -0.24 -0.05 0.19 -0.13 -0.01 3 6 0.01 -0.01 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.00 4 1 0.22 -0.06 -0.37 -0.21 0.06 0.36 -0.13 0.03 0.21 5 6 0.01 -0.01 0.02 0.02 0.00 0.03 -0.01 0.00 0.00 6 1 0.22 -0.06 0.37 0.21 -0.06 0.36 -0.13 0.03 -0.21 7 6 -0.02 0.00 0.00 -0.06 0.02 -0.04 0.00 0.01 0.00 8 1 -0.34 0.22 -0.02 -0.49 0.24 -0.05 0.19 -0.13 0.01 9 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.14 -0.14 -0.28 0.03 -0.02 -0.07 -0.05 0.05 0.12 11 1 -0.04 0.03 0.01 0.02 -0.04 -0.09 -0.02 0.04 0.10 12 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.14 -0.14 0.28 -0.03 0.02 -0.07 -0.05 0.05 -0.12 14 1 -0.04 0.03 -0.01 -0.02 0.04 -0.09 -0.02 0.04 -0.10 15 6 0.04 -0.04 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 16 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.06 -0.04 17 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.06 -0.06 0.04 18 1 -0.05 0.03 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 19 1 0.07 -0.03 -0.06 0.01 0.03 0.00 0.20 -0.36 -0.35 20 1 0.07 -0.03 0.06 -0.01 -0.03 0.00 0.20 -0.36 0.35 21 1 0.02 -0.12 0.00 0.00 0.00 -0.01 0.04 -0.17 0.00 22 8 -0.03 0.04 0.00 0.00 0.00 0.00 -0.08 0.11 0.03 23 8 -0.03 0.04 0.00 0.00 0.00 0.00 -0.08 0.11 -0.03 37 38 39 A" A' A" Frequencies -- 1212.6395 1233.9268 1290.5962 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9332 0.9895 1.0718 IR Inten -- 0.3223 4.8196 3.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.01 -0.01 -0.02 0.00 2 1 0.00 0.00 0.00 0.13 0.00 0.02 -0.01 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 4 1 0.00 0.00 0.01 -0.09 0.02 0.17 0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 6 1 0.00 0.00 0.01 -0.09 0.02 -0.17 -0.01 -0.01 -0.02 7 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.01 0.02 0.00 8 1 0.00 0.00 0.00 0.13 0.00 -0.02 0.01 -0.02 0.01 9 6 0.00 0.00 0.00 0.03 0.02 0.00 0.03 0.04 0.00 10 1 0.00 0.00 0.00 0.15 -0.15 -0.22 -0.14 0.09 0.42 11 1 0.00 0.00 0.00 -0.28 0.25 0.43 0.15 -0.16 -0.48 12 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.03 -0.04 0.00 13 1 0.00 0.00 0.00 0.15 -0.15 0.22 0.14 -0.09 0.42 14 1 0.00 0.00 0.00 -0.28 0.25 -0.43 -0.15 0.16 -0.48 15 6 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 17 6 0.03 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 18 1 0.00 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 19 1 0.02 -0.03 -0.08 -0.01 0.11 0.06 -0.04 0.03 0.06 20 1 -0.02 0.03 -0.08 -0.01 0.11 -0.06 0.04 -0.03 0.06 21 1 0.00 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 22 8 0.03 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A" A' A" Frequencies -- 1305.0063 1324.0236 1370.2931 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5257 9.8494 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.06 0.02 0.03 -0.01 -0.01 2 1 0.01 0.00 0.00 0.03 -0.06 0.02 -0.28 0.16 -0.01 3 6 0.00 0.00 0.00 -0.06 0.02 0.05 0.02 -0.01 -0.03 4 1 0.01 0.00 -0.01 -0.12 0.04 0.14 -0.13 0.03 0.23 5 6 0.00 0.00 0.00 -0.06 0.02 -0.05 -0.02 0.01 -0.03 6 1 -0.01 0.00 -0.01 -0.12 0.04 -0.14 0.13 -0.03 0.23 7 6 0.00 0.00 0.00 0.08 -0.06 -0.02 -0.03 0.01 -0.01 8 1 -0.01 0.00 0.00 0.03 -0.06 -0.02 0.28 -0.16 -0.01 9 6 -0.01 0.00 0.00 -0.05 0.06 0.13 -0.05 0.05 0.08 10 1 0.02 0.00 -0.07 0.23 -0.23 -0.42 0.17 -0.18 -0.35 11 1 -0.03 0.02 0.06 0.14 -0.13 -0.27 0.13 -0.13 -0.29 12 6 0.01 0.00 0.00 -0.05 0.06 -0.13 0.05 -0.05 0.08 13 1 -0.02 0.00 -0.07 0.23 -0.23 0.42 -0.17 0.18 -0.35 14 1 0.03 -0.02 0.06 0.14 -0.13 0.27 -0.13 0.13 -0.29 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 -0.06 -0.06 0.00 0.02 0.03 0.00 0.00 0.00 17 6 -0.05 0.06 -0.06 0.00 0.02 -0.03 0.00 0.00 0.00 18 1 0.00 0.00 -0.40 0.01 -0.01 0.00 0.00 0.00 0.00 19 1 -0.22 0.36 0.46 0.02 -0.14 -0.07 0.00 0.01 0.00 20 1 0.22 -0.36 0.46 0.02 -0.14 0.07 0.00 -0.01 0.00 21 1 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 22 8 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 43 44 45 A" A" A' Frequencies -- 1405.1444 1459.6098 1461.2354 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5774 IR Inten -- 2.7882 5.4382 58.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 0.00 0.00 0.00 0.05 -0.06 -0.06 2 1 -0.32 0.15 0.05 -0.01 0.01 0.00 -0.10 0.18 -0.04 3 6 0.02 0.00 -0.06 0.00 0.00 0.00 -0.05 0.01 0.09 4 1 -0.25 0.06 0.40 -0.01 0.00 0.01 0.08 0.01 -0.12 5 6 -0.02 0.00 -0.06 0.00 0.00 0.00 -0.05 0.01 -0.09 6 1 0.25 -0.06 0.40 0.01 0.00 0.01 0.08 0.01 0.12 7 6 -0.08 0.06 0.04 0.00 0.00 0.00 0.05 -0.06 0.06 8 1 0.32 -0.15 0.05 0.01 -0.01 0.00 -0.10 0.18 0.04 9 6 0.06 -0.06 -0.05 0.00 0.00 0.00 0.00 0.01 -0.07 10 1 -0.08 0.11 0.23 0.00 0.01 0.00 -0.10 0.02 0.20 11 1 -0.09 0.06 0.18 -0.01 0.01 0.01 -0.05 0.12 0.24 12 6 -0.06 0.06 -0.05 0.00 0.00 0.00 0.00 0.01 0.07 13 1 0.08 -0.11 0.23 0.00 -0.01 0.00 -0.10 0.02 -0.20 14 1 0.09 -0.06 0.18 0.01 -0.01 0.01 -0.05 0.12 -0.24 15 6 0.00 0.00 0.00 0.00 0.00 -0.12 -0.03 0.02 0.00 16 6 0.00 0.00 0.00 0.04 -0.05 -0.03 -0.01 0.07 0.23 17 6 0.00 0.00 0.00 -0.04 0.05 -0.03 -0.01 0.07 -0.23 18 1 0.00 0.00 -0.03 0.00 0.00 0.69 0.07 -0.05 0.00 19 1 0.00 0.00 0.00 -0.05 0.10 0.15 0.17 -0.41 -0.16 20 1 0.00 0.00 0.00 0.05 -0.10 0.15 0.17 -0.41 0.16 21 1 0.00 0.00 -0.04 0.00 0.00 0.65 -0.03 -0.01 0.00 22 8 0.00 0.00 0.00 0.02 -0.04 0.02 0.01 -0.02 0.03 23 8 0.00 0.00 0.00 -0.02 0.04 0.02 0.01 -0.02 -0.03 46 47 48 A' A" A' Frequencies -- 1483.5683 1518.1582 1539.0021 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6913 0.8050 9.8790 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 2 1 -0.48 0.22 0.01 0.02 -0.01 0.01 0.01 -0.02 0.01 3 6 -0.04 0.02 -0.12 0.02 -0.01 -0.01 0.02 0.00 -0.04 4 1 -0.26 0.07 0.25 -0.02 0.00 0.06 -0.02 0.00 0.03 5 6 -0.04 0.02 0.12 -0.02 0.01 -0.01 0.02 0.00 0.04 6 1 -0.26 0.07 -0.25 0.02 0.00 0.06 -0.02 0.00 -0.03 7 6 0.13 -0.06 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 8 1 -0.48 0.22 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.01 9 6 -0.01 0.01 -0.03 -0.03 0.03 -0.04 0.04 -0.04 0.04 10 1 -0.09 0.11 0.10 -0.01 -0.45 0.21 0.02 0.44 -0.23 11 1 -0.08 0.06 0.07 0.43 -0.01 0.24 -0.42 0.00 -0.25 12 6 -0.01 0.01 0.03 0.03 -0.03 -0.04 0.04 -0.04 -0.04 13 1 -0.09 0.11 -0.10 0.01 0.45 0.21 0.02 0.44 0.23 14 1 -0.08 0.06 -0.07 -0.43 0.01 0.24 -0.42 0.00 0.25 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 6 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 17 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 18 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 19 1 -0.04 0.04 0.02 0.00 0.02 0.01 0.05 -0.07 -0.03 20 1 -0.04 0.04 -0.02 0.00 -0.02 0.01 0.05 -0.07 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 50 51 A' A' A" Frequencies -- 1568.9642 1573.4287 1613.1506 Red. masses -- 2.6795 1.2377 3.8025 Frc consts -- 3.8863 1.8053 5.8301 IR Inten -- 18.6560 1.1528 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.08 0.02 -0.01 -0.02 0.21 -0.08 -0.09 2 1 0.00 -0.03 0.08 0.00 0.01 -0.02 -0.24 0.15 -0.10 3 6 0.09 -0.02 -0.18 -0.02 0.00 0.05 -0.21 0.07 0.12 4 1 -0.13 0.01 0.17 0.03 0.00 -0.04 0.09 0.00 -0.44 5 6 0.09 -0.02 0.18 -0.02 0.00 -0.05 0.21 -0.07 0.12 6 1 -0.13 0.01 -0.17 0.03 0.00 0.04 -0.09 0.00 -0.44 7 6 -0.09 0.03 -0.08 0.02 -0.01 0.02 -0.21 0.08 -0.09 8 1 0.00 -0.03 -0.08 0.00 0.01 0.02 0.24 -0.15 -0.10 9 6 -0.01 0.02 0.02 0.00 0.00 -0.01 0.03 -0.02 0.01 10 1 0.06 -0.31 0.01 -0.02 0.07 0.00 0.07 -0.21 0.00 11 1 0.26 -0.06 0.04 -0.06 0.01 0.00 0.13 -0.03 0.05 12 6 -0.01 0.02 -0.02 0.00 0.00 0.01 -0.03 0.02 0.01 13 1 0.06 -0.31 -0.01 -0.02 0.07 0.00 -0.07 0.21 0.00 14 1 0.26 -0.06 -0.04 -0.06 0.01 0.00 -0.13 0.03 0.05 15 6 -0.03 0.06 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.13 0.01 -0.01 -0.05 0.00 -0.01 0.00 17 6 -0.01 0.00 -0.13 0.01 -0.01 0.05 0.00 0.01 0.00 18 1 0.36 -0.24 0.00 0.57 -0.38 0.00 0.00 0.00 0.00 19 1 0.13 -0.08 -0.05 -0.04 0.04 0.02 0.02 0.02 -0.01 20 1 0.13 -0.08 0.05 -0.04 0.04 -0.02 -0.02 -0.02 -0.01 21 1 -0.13 -0.39 0.00 -0.19 -0.66 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A' A" A' Frequencies -- 2966.6348 3016.5024 3032.3296 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5605 5.6902 5.7450 IR Inten -- 203.6894 36.2156 76.5041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 9 6 0.00 0.00 0.00 -0.02 0.04 -0.03 0.02 -0.03 0.03 10 1 -0.01 0.00 0.00 0.36 0.09 0.13 -0.42 -0.10 -0.15 11 1 0.00 0.01 0.00 -0.15 -0.53 0.18 0.14 0.49 -0.16 12 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.02 -0.03 -0.03 13 1 -0.01 0.00 0.00 -0.36 -0.09 0.13 -0.42 -0.10 0.15 14 1 0.00 0.01 0.00 0.15 0.53 0.18 0.14 0.49 0.16 15 6 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.58 0.79 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A" A' A' Frequencies -- 3033.4198 3058.2856 3111.6130 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2509 IR Inten -- 3.7184 54.7704 40.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 10 1 0.54 0.11 0.21 0.49 0.10 0.19 0.00 0.00 0.00 11 1 0.08 0.36 -0.13 0.10 0.42 -0.15 0.00 0.00 0.00 12 6 0.05 0.04 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 13 1 -0.54 -0.11 0.21 0.49 0.10 -0.19 0.00 0.00 0.00 14 1 -0.08 -0.36 -0.13 0.10 0.42 0.15 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.11 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 -0.22 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3160.3554 3163.3314 3182.8156 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0171 2.4041 29.6702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 2 1 -0.03 -0.08 0.62 -0.03 -0.09 0.67 0.02 0.04 -0.31 3 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.04 -0.02 0.02 4 1 -0.24 0.13 -0.16 -0.16 0.08 -0.11 -0.49 0.26 -0.31 5 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.02 0.02 6 1 0.24 -0.13 -0.16 -0.16 0.08 0.11 0.49 -0.26 -0.31 7 6 0.00 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 8 1 0.03 0.08 0.62 -0.03 -0.09 -0.67 -0.02 -0.04 -0.31 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3198.6484 3240.2043 3259.5875 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9026 IR Inten -- 25.2825 0.3596 8.2342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.03 0.20 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.52 -0.27 0.34 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.52 -0.27 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.03 -0.20 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.02 -0.04 -0.04 0.02 -0.04 17 6 0.00 0.00 0.00 0.04 -0.02 -0.04 -0.04 0.02 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 1 0.00 0.00 0.00 0.52 -0.21 0.43 0.51 -0.20 0.44 20 1 0.00 0.00 0.00 -0.52 0.21 0.43 0.51 -0.20 -0.44 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.854431806.418781945.94444 X 0.02682 0.00000 0.99964 Y 0.99964 0.00000 -0.02682 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95349 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507889.2 (Joules/Mol) 121.38844 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.30 189.69 233.97 241.44 (Kelvin) 334.59 380.67 562.80 759.02 790.30 838.21 859.50 1008.57 1071.32 1123.97 1176.33 1177.49 1205.12 1222.08 1247.13 1332.11 1383.33 1383.72 1398.69 1450.49 1463.11 1474.67 1513.38 1542.84 1554.13 1599.02 1674.71 1708.77 1714.06 1724.83 1744.72 1775.34 1856.88 1877.61 1904.97 1971.54 2021.69 2100.05 2102.39 2134.52 2184.29 2214.28 2257.39 2263.81 2320.96 4268.32 4340.07 4362.84 4364.41 4400.19 4476.91 4547.04 4551.32 4579.36 4602.14 4661.93 4689.81 Zero-point correction= 0.193445 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158441 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.708 25.094 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.244 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.625 1.882 2.460 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 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 0.132533D-72 -72.877675 -167.807049 Total V=0 0.126056D+17 16.100563 37.072916 Vib (Bot) 0.278691D-86 -86.554877 -199.299970 Vib (Bot) 1 0.313201D+01 0.495823 1.141675 Vib (Bot) 2 0.183777D+01 0.264291 0.608552 Vib (Bot) 3 0.154555D+01 0.189083 0.435379 Vib (Bot) 4 0.124218D+01 0.094184 0.216867 Vib (Bot) 5 0.120178D+01 0.079826 0.183805 Vib (Bot) 6 0.845991D+00 -0.072634 -0.167246 Vib (Bot) 7 0.732454D+00 -0.135219 -0.311354 Vib (Bot) 8 0.458578D+00 -0.338586 -0.779624 Vib (Bot) 9 0.303851D+00 -0.517340 -1.191218 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252118 Vib (Bot) 11 0.260882D+00 -0.583556 -1.343688 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383774 Vib (V=0) 0.265070D+03 2.423361 5.579994 Vib (V=0) 1 0.367167D+01 0.564864 1.300647 Vib (V=0) 2 0.240457D+01 0.381038 0.877372 Vib (V=0) 3 0.212441D+01 0.327239 0.753496 Vib (V=0) 4 0.183903D+01 0.264590 0.609240 Vib (V=0) 5 0.180164D+01 0.255669 0.588700 Vib (V=0) 6 0.148270D+01 0.171054 0.393865 Vib (V=0) 7 0.138684D+01 0.142027 0.327029 Vib (V=0) 8 0.117845D+01 0.071311 0.164200 Vib (V=0) 9 0.108509D+01 0.035464 0.081659 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026928 0.062005 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645093D+06 5.809623 13.377150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000049 -0.000000004 -0.000000675 2 1 0.000000289 0.000000011 -0.000000567 3 6 0.000001368 -0.000000007 0.000000313 4 1 0.000001289 0.000000038 -0.000000107 5 6 0.000001368 0.000000007 0.000000313 6 1 0.000001289 -0.000000038 -0.000000107 7 6 -0.000000049 0.000000004 -0.000000675 8 1 0.000000289 -0.000000011 -0.000000567 9 6 -0.000000422 -0.000000428 -0.000001303 10 1 -0.000000835 -0.000000068 -0.000000840 11 1 -0.000000200 -0.000000013 -0.000001541 12 6 -0.000000422 0.000000428 -0.000001303 13 1 -0.000000835 0.000000068 -0.000000840 14 1 -0.000000200 0.000000014 -0.000001541 15 6 0.000001992 0.000000000 0.000008722 16 6 0.000003652 0.000001610 0.000001433 17 6 0.000003652 -0.000001610 0.000001433 18 1 0.000001988 0.000000000 0.000002430 19 1 -0.000001136 0.000000236 0.000000459 20 1 -0.000001136 -0.000000236 0.000000459 21 1 0.000000940 0.000000000 0.000003037 22 8 -0.000006416 -0.000001965 -0.000004267 23 8 -0.000006416 0.000001965 -0.000004267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008722 RMS 0.000002037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003096 RMS 0.000000741 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 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02913 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11629 0.11816 Eigenvalues --- 0.11895 0.13272 0.14273 0.18201 0.19477 Eigenvalues --- 0.24540 0.25586 0.26776 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34741 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D79 1 -0.56943 -0.56943 0.17308 -0.17308 -0.15256 D82 D4 D30 D37 D10 1 0.15256 0.12040 -0.12040 0.11464 -0.11464 Angle between quadratic step and forces= 55.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022703 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.32D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R18 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R19 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R20 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R21 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63212 A1 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A2 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A3 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A4 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A5 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A6 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A12 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A13 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A14 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A15 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A16 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A18 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A27 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.93008 0.00000 0.00000 -0.00003 -0.00003 1.93005 A32 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A33 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A34 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A35 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A36 1.87255 0.00000 0.00000 0.00005 0.00005 1.87260 A37 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A38 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A39 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A40 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A42 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A43 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A44 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A45 1.78476 0.00000 0.00000 0.00007 0.00007 1.78483 A46 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A47 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A48 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A49 1.84711 0.00000 0.00000 0.00011 0.00011 1.84721 A50 1.84711 0.00000 0.00000 0.00011 0.00011 1.84721 D1 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D2 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98724 D3 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D4 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D5 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D6 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D7 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D8 0.83040 0.00000 0.00000 -0.00001 -0.00001 0.83039 D9 -1.16927 0.00000 0.00000 -0.00001 -0.00001 -1.16928 D10 -0.55046 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D11 -2.72541 0.00000 0.00000 -0.00002 -0.00002 -2.72543 D12 1.55811 0.00000 0.00000 -0.00002 -0.00002 1.55809 D13 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D14 -0.96153 0.00000 0.00000 0.00001 0.00001 -0.96153 D15 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D16 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D17 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D18 1.11276 0.00000 0.00000 -0.00006 -0.00006 1.11270 D19 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D20 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D21 -1.00138 0.00000 0.00000 -0.00007 -0.00007 -1.00145 D22 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D23 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D24 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D25 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D29 2.98725 0.00000 0.00000 0.00000 0.00000 2.98724 D30 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D31 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D32 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D33 2.81020 0.00000 0.00000 -0.00002 -0.00002 2.81018 D34 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D35 2.72541 0.00000 0.00000 0.00002 0.00002 2.72543 D36 -1.55811 0.00000 0.00000 0.00002 0.00002 -1.55809 D37 0.55046 0.00000 0.00000 0.00001 0.00001 0.55048 D38 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D39 1.16927 0.00000 0.00000 0.00001 0.00001 1.16928 D40 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D41 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D42 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D43 -1.21341 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D44 -0.99652 0.00000 0.00000 0.00001 0.00001 -0.99651 D45 3.03984 0.00000 0.00000 0.00002 0.00002 3.03987 D46 1.00138 0.00000 0.00000 0.00007 0.00007 1.00145 D47 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D48 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D49 -1.11276 0.00000 0.00000 0.00006 0.00006 -1.11270 D50 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D51 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D52 3.12495 0.00000 0.00000 0.00007 0.00007 3.12502 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D55 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D56 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D59 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D60 -2.01855 0.00000 0.00000 0.00000 0.00000 -2.01855 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.78237 0.00000 0.00000 0.00087 0.00087 1.78325 D63 -2.37687 0.00000 0.00000 0.00083 0.00083 -2.37604 D64 -0.30231 0.00000 0.00000 0.00087 0.00087 -0.30144 D65 -1.78237 0.00000 0.00000 -0.00087 -0.00087 -1.78325 D66 2.37687 0.00000 0.00000 -0.00083 -0.00083 2.37604 D67 0.30231 0.00000 0.00000 -0.00087 -0.00087 0.30144 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.77286 0.00000 0.00000 0.00002 0.00002 -1.77285 D70 1.91785 0.00000 0.00000 0.00009 0.00009 1.91794 D71 1.77286 0.00000 0.00000 -0.00002 -0.00002 1.77285 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.59247 0.00000 0.00000 0.00008 0.00008 -2.59240 D74 -1.91785 0.00000 0.00000 -0.00009 -0.00009 -1.91794 D75 2.59247 0.00000 0.00000 -0.00008 -0.00008 2.59240 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.16115 0.00000 0.00000 0.00049 0.00049 -2.16065 D78 -0.18770 0.00000 0.00000 0.00053 0.00053 -0.18717 D79 2.47126 0.00000 0.00000 0.00048 0.00048 2.47174 D80 2.16115 0.00000 0.00000 -0.00049 -0.00049 2.16065 D81 0.18770 0.00000 0.00000 -0.00053 -0.00053 0.18717 D82 -2.47126 0.00000 0.00000 -0.00048 -0.00048 -2.47174 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-6.502589D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,16) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0003 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.9486 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.4808 -DE/DX = 0.0 ! ! A4 A(3,1,12) 120.6692 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3148 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.1914 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1309 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5413 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.762 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.762 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5413 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1309 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.0003 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.6692 -DE/DX = 0.0 ! ! A15 A(5,7,16) 97.3148 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.9486 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.4808 -DE/DX = 0.0 ! ! A18 A(9,7,16) 94.1914 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.1646 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0582 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8254 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3238 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9627 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1843 -DE/DX = 0.0 ! ! A25 A(1,12,9) 112.8254 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.1646 -DE/DX = 0.0 ! ! A27 A(1,12,14) 108.0582 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9627 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1843 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3238 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5853 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8913 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8913 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5607 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5607 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2894 -DE/DX = 0.0 ! ! A37 A(7,16,17) 107.0505 -DE/DX = 0.0 ! ! A38 A(7,16,19) 88.5826 -DE/DX = 0.0 ! ! A39 A(7,16,23) 102.2593 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2479 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9496 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4647 -DE/DX = 0.0 ! ! A43 A(1,17,16) 107.0505 -DE/DX = 0.0 ! ! A44 A(1,17,20) 88.5826 -DE/DX = 0.0 ! ! A45 A(1,17,22) 102.2593 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2479 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9496 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4647 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8314 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8314 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.4551 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -171.1565 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -161.0127 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 33.2858 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 99.6762 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -66.0253 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 172.1936 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 47.5784 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -66.9944 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -31.5392 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -156.1544 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 89.2729 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 69.5234 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -55.0917 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -169.6645 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 178.2275 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -53.0391 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 63.7565 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 57.0964 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -174.1703 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -57.3747 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -64.5754 -DE/DX = 0.0 ! ! D23 D(12,1,17,20) 64.1579 -DE/DX = 0.0 ! ! D24 D(12,1,17,22) -179.0464 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 165.7556 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -165.7556 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 171.1565 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -33.2858 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 66.0253 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.4551 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 161.0127 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -99.6762 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 156.1544 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -89.2729 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 31.5392 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -47.5784 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 66.9944 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.1936 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) 55.0917 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 169.6645 -DE/DX = 0.0 ! ! D43 D(16,7,9,12) -69.5234 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -57.0964 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) 174.1703 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 57.3747 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.2275 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 53.0391 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -63.7565 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 64.5754 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -64.1579 -DE/DX = 0.0 ! ! D52 D(9,7,16,23) 179.0464 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 124.1778 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.1677 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -124.1778 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 115.6545 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.1677 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -115.6545 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.1225 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -136.1843 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -17.3211 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.1225 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 136.1843 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 17.3211 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) 0.0 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -101.5777 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 109.8846 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 101.5777 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -148.5378 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -109.8846 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 148.5378 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -123.8246 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -10.7546 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 141.5929 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 123.8246 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 10.7546 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -141.5929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C9H12O2|SB6014|03- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||EX2_TSB3_ENDO||0,1|C,-3.2252190859,1.9884589517,0.06700124 06|H,-3.3626248294,0.9095127626,0.0144953043|C,-3.5477132758,2.6491258 137,1.2381423602|H,-4.0144128285,2.1094959027,2.0583414424|C,-3.547718 7429,4.0605591078,1.2381521777|H,-4.014422476,4.6001739931,2.058358766 9|C,-3.2252296712,4.7212447603,0.0670202491|H,-3.3626437732,5.80019061 53,0.0145293226|C,-2.2175779065,4.133693245,-0.8991702916|H,-2.3889533 108,4.5266357319,-1.9103752244|H,-1.2202487743,4.494743621,-0.61251469 23|C,-2.217571873,2.5760317143,-0.8991811262|H,-2.3889442332,2.1831019 672,-1.9103915254|H,-1.2202399438,2.2149850768,-0.6125305498|C,-6.9119 62155,3.3548388571,-0.1172235644|C,-5.0498156849,4.0465555806,-1.16193 79592|C,-5.0498103263,2.6631510931,-1.1619475818|H,-7.8004372891,3.354 8399801,-0.7734342007|H,-4.7219973365,4.7010990848,-1.9578934707|H,-4. 7219869073,2.0086212015,-1.9579121988|H,-7.210884112,3.3548303824,0.93 46892197|O,-6.1135213902,2.2108264766,-0.3847653056|O,-6.1135302528,4. 4988611448,-0.3847493906||Version=EM64W-G09RevD.01|State=1-A'|HF=-500. 4905865|RMSD=9.387e-009|RMSF=2.037e-006|ZeroPoint=0.1934448|Thermal=0. 2029317|Dipole=0.0622478,0.0000032,-0.4251076|DipoleDeriv=0.1646273,-0 .1541043,-0.0429485,-0.0079187,0.116073,0.0164569,0.0362339,-0.0081945 ,0.0083265,0.0276331,0.0108844,0.0273113,-0.015482,-0.137748,0.0017167 ,0.0340511,0.016784,0.040086,-0.149828,0.2064724,-0.1192526,-0.0337462 ,-0.0098792,-0.0164661,-0.1841935,-0.0268912,-0.0443932,0.0593492,-0.0 515724,0.1214286,-0.0195364,0.0108317,0.0631416,0.0559912,0.0594016,-0 .0462014,-0.1498266,-0.2064718,-0.1192556,0.0337477,-0.0098812,0.01646 57,-0.1841932,0.0268902,-0.0443926,0.0593486,0.051571,0.1214299,0.0195 36,0.010834,-0.0631399,0.055992,-0.0594003,-0.0462032,0.1646261,0.1541 052,-0.0429462,0.0079186,0.1160743,-0.0164558,0.036234,0.0081962,0.008 3263,0.0276331,-0.0108835,0.0273111,0.0154828,-0.1377477,-0.001719,0.0 340515,-0.0167862,0.0400858,0.0994194,0.0056877,0.0604679,0.0074185,-0 .002657,-0.0128617,-0.0213258,-0.1018987,0.1861039,0.0311607,0.0380769 ,-0.0638169,0.0060849,-0.0196205,0.06015,0.0401084,0.1070389,-0.149270 3,-0.2007921,-0.1147286,-0.005194,-0.0146143,0.0250384,-0.0148638,-0.0 048352,0.0056083,0.0200175,0.0994195,-0.0056877,0.0604677,-0.0074174,- 0.0026587,0.0128595,-0.0213267,0.101896,0.1861055,0.0311611,-0.0380756 ,-0.0638169,-0.006085,-0.0196185,-0.0601487,0.0401092,-0.1070368,-0.14 92727,-0.2007931,0.114727,-0.0051925,0.0146126,0.0250393,0.0148638,-0. 004835,-0.0056082,0.0200176,1.3271293,0.0000028,-0.002732,0.0000043,0. 617083,0.0000008,-0.2255958,0.,0.4946767,0.7228753,-0.2548755,-0.01516 26,-0.5371874,0.1342583,-0.0451893,-0.4149348,0.0984126,0.077339,0.722 8691,0.2548802,-0.0151594,0.5371977,0.1342652,0.04519,-0.4149266,-0.09 8415,0.0773383,-0.3088736,-0.0000007,-0.07937,0.0000001,0.0166034,0.00 00005,-0.1986999,0.,-0.0929649,0.003596,0.0387915,0.0188796,-0.0000313 ,0.0616849,0.0384876,0.0292821,0.0956532,-0.0345052,0.0035963,-0.03879 22,0.0188794,0.0000305,0.0616865,-0.0384861,0.0292828,-0.0956516,-0.03 4507,-0.0552858,-0.0000004,0.0046541,-0.0000011,0.0306368,0.0000012,0. 114112,0.0000016,-0.1334286,-1.2395222,-0.0272025,0.0570089,-0.0319244 ,-0.5101496,-0.0644361,0.5847086,0.1052916,-0.1916417,-1.2395227,0.027 1961,0.0570088,0.0319106,-0.5101485,0.0644321,0.5847099,-0.1052915,-0. 1916423|Polar=113.2411415,0.0000502,96.1860593,2.2826725,0.0000148,95. 3356089|PG=CS [SG(C1H2),X(C8H10O2)]|NImag=1||0.25081388,0.05478818,0.6 6700239,-0.21522827,0.13435356,0.48529848,-0.04267617,-0.03656916,0.00 848730,0.04103656,-0.04053458,-0.32769025,-0.01778881,0.04309559,0.346 43484,0.00862346,-0.01099112,-0.05134175,-0.01062234,0.01800434,0.0514 5318,-0.08472231,0.02678784,0.08217362,0.00291170,-0.00222158,-0.00289 041,0.23426982,0.04136794,-0.17309305,-0.07634862,0.00559338,-0.011533 74,-0.03096620,0.04380536,0.65086568,0.10291024,-0.13323338,-0.2863641 0,0.00021147,0.00225828,0.00325711,-0.21278657,-0.00521539,0.64386835, 0.00067654,-0.00392436,0.00769713,-0.00358843,0.00113567,-0.00245329,- 0.08904962,-0.06772322,0.10063196,0.08520821,0.00940721,0.01075545,-0. 01278413,0.00073535,0.00085889,0.00072191,-0.06309523,-0.12677608,0.10 227628,0.06683629,0.13229068,0.01498086,0.01495192,-0.01427457,-0.0019 1617,0.00014061,0.00013746,0.09722125,0.10052882,-0.21305355,-0.109983 43,-0.11100202,0.22284475,0.00223638,0.00795702,-0.01273518,0.00664776 ,-0.00063233,0.00470855,-0.07119995,0.02161439,0.03179478,0.00136755,- 0.01419077,-0.00105879,0.23427050,-0.01193986,-0.03520005,-0.06918517, 0.00190961,0.00061412,-0.00073700,-0.02161303,-0.30418429,0.02860228,0 .00455282,-0.01138000,-0.00021922,-0.04380563,0.65086485,0.00324380,-0 .02560978,0.02378913,0.00172683,-0.00325571,-0.00440920,0.03179470,-0. 02860476,-0.10800298,0.00000797,0.02626305,0.00356847,-0.21278722,0.00 521384,0.64386850,0.00564678,0.00051121,0.00261773,0.00032338,-0.00014 482,0.00012002,0.00136747,-0.00455272,0.00000811,-0.00222807,0.0003525 2,-0.00180085,-0.08905063,0.06772211,0.10063369,0.08520925,-0.00065155 ,-0.00562857,0.00225872,0.00002867,-0.00064508,-0.00175414,0.01419089, -0.01137956,-0.02626326,-0.00035253,0.00126504,0.00028692,0.06309417,- 0.12677224,-0.10227430,-0.06683512,0.13228656,0.00293437,0.00074938,0. 00305884,0.00014799,0.00010436,0.00017631,-0.00105860,0.00021900,0.003 56811,-0.00180085,-0.00028692,-0.00017322,0.09722291,-0.10052687,-0.21 305638,-0.10998522,0.11099991,0.22284784,-0.00926639,0.00183356,-0.014 44173,-0.00002128,-0.00021443,0.00069185,0.00223635,0.01194011,0.00324 377,0.00564678,0.00065160,0.00293438,-0.08472178,-0.04136869,0.1029086 3,0.00067658,-0.00940750,0.01498084,0.25081473,-0.00183339,-0.00522264 ,0.00705715,0.00192230,0.00045438,0.00072040,-0.00795655,-0.03520134,0 .02560899,-0.00051116,-0.00562852,-0.00074948,-0.02678830,-0.17309649, 0.13323576,0.00392417,0.01075544,-0.01495146,-0.05478841,0.66700528,-0 .01444170,-0.00705672,-0.04411582,0.00101842,0.00011668,-0.00074433,-0 .01273583,0.06918425,0.02379045,0.00261774,-0.00225882,0.00305880,0.08 217266,0.07635083,-0.28636118,0.00769708,0.01278454,-0.01427460,-0.215 22800,-0.13435270,0.48529474,-0.00002126,-0.00192232,0.00101840,-0.000 30422,0.00020459,-0.00031936,0.00664777,-0.00190959,0.00172678,0.00032 337,-0.00002867,0.00014799,0.00291173,-0.00559327,0.00021141,-0.003588 41,-0.00073536,-0.00191618,-0.04267677,0.03657125,0.00848767,0.0410372 3,0.00021441,0.00045437,-0.00011665,-0.00020459,0.00000571,-0.00012444 ,0.00063231,0.00061406,0.00325580,0.00014483,-0.00064510,-0.00010437,0 .00222173,-0.01153417,-0.00225849,-0.00113567,0.00085889,-0.00014061,0 .04053667,-0.32769006,0.01778503,-0.04309781,0.34643468,0.00069185,-0. 00072037,-0.00074435,-0.00031937,0.00012444,0.00004883,0.00470855,0.00 073710,-0.00440915,0.00012001,0.00175413,0.00017634,-0.00289062,0.0309 6597,0.00325751,-0.00245330,-0.00072192,0.00013745,0.00862394,0.010987 34,-0.05134135,-0.01062280,-0.01800032,0.05145267,0.00273930,-0.021741 73,0.00094745,-0.00312743,-0.00108784,0.00282792,-0.00023850,-0.001206 14,-0.00373778,-0.00083064,0.00021589,-0.00065902,-0.00339204,0.004695 08,0.00405806,0.00478985,0.00084745,-0.00008119,-0.11745631,0.03419504 ,0.06877524,-0.00075961,-0.00082212,0.00066999,0.52307928,-0.01094493, -0.01671241,0.01072968,0.00208272,0.00068703,0.00161216,-0.00058751,-0 .00458182,-0.00483577,0.00072100,-0.00027112,-0.00036671,-0.00953563,0 .01843096,0.00196478,0.00103690,-0.00088502,0.00376196,0.03136732,-0.1 0804760,-0.01823236,0.02259487,-0.00828495,-0.01942457,0.02504142,0.45 861823,-0.00359525,0.02060411,0.00708421,0.00391198,0.00115036,-0.0014 2724,-0.00258612,-0.00699380,-0.00383558,-0.00035420,-0.00036141,0.000 04983,0.02245079,-0.00357312,-0.02590325,0.00480803,0.00327886,-0.0011 9343,0.05889447,-0.02643870,-0.12069048,-0.00039573,0.00179153,0.00255 423,0.03003413,-0.03416495,0.55334958,-0.00020163,-0.00074690,-0.00002 343,-0.00015048,-0.00010430,0.00001987,0.00015086,0.00022799,-0.000188 54,0.00001388,-0.00003961,-0.00004075,-0.00140433,0.00302625,0.0028268 8,-0.00074720,-0.00064661,0.00091823,0.00130873,-0.01013654,0.02362997 ,0.00048216,-0.00000492,-0.00103389,-0.05607861,0.01479401,-0.04200818 ,0.06210708,0.00178949,-0.00324388,-0.00051452,-0.00061350,-0.00056876 ,0.00089208,-0.00008103,-0.00101721,-0.00065009,-0.00011534,0.00012104 ,0.00001428,0.00233326,0.00076277,-0.00184348,0.00048186,0.00029910,-0 .00030792,-0.00431425,0.00626255,-0.01044724,-0.00055220,0.00040260,0. 00035075,0.01523069,-0.08101179,0.08091353,-0.01740659,0.08834549,0.00 066580,0.00009767,0.00066241,-0.00028500,0.00003283,-0.00021748,-0.000 27969,-0.00109317,0.00049702,-0.00011298,0.00012107,-0.00005641,0.0018 2325,-0.00374216,-0.00235433,0.00119008,0.00080369,-0.00050647,-0.0015 9060,0.00793301,-0.01976064,0.00032885,-0.00041506,0.00061253,-0.04011 125,0.08224328,-0.26221460,0.04204170,-0.08638898,0.28663718,0.0005881 0,0.00048127,0.00131523,-0.00013709,0.00007472,-0.00011127,0.00032753, -0.00226624,-0.00103898,-0.00012952,-0.00000408,-0.00004180,0.00087676 ,0.00359941,-0.00232842,0.00058840,0.00012214,0.00032141,-0.02242898,- 0.00499078,0.00135480,0.00034710,0.00047874,0.00015721,-0.25517437,-0. 07681347,-0.06620805,-0.00548884,-0.00129553,-0.00323201,0.27866892,0. 00112156,-0.00324326,-0.00274346,-0.00150186,-0.00017608,0.00045164,0. 00032146,0.00097638,0.00100170,-0.00001109,0.00005762,0.00010490,0.000 53160,-0.00148259,0.00095861,-0.00049957,-0.00008394,-0.00011718,0.011 21028,0.00527849,0.00166050,-0.00062591,0.00011153,0.00026157,-0.07202 502,-0.07002623,-0.02083651,0.01063235,0.00373852,0.00305656,0.0767507 2,0.08329565,0.00007351,0.00041936,-0.00116133,0.00011912,0.00001418,0 .00012837,-0.00014581,0.00054655,0.00100586,0.00009559,0.00002032,0.00 004419,0.00075620,-0.00231325,0.00115892,-0.00097360,-0.00018693,-0.00 033259,0.02263296,0.00715326,0.00178204,-0.00066099,-0.00003078,0.0005 7213,-0.06279840,-0.02119117,-0.06747707,-0.03002696,-0.00929925,-0.00 971892,0.06804730,0.02425029,0.07135859,-0.11745581,-0.03419607,0.0687 7462,-0.00075944,0.00082217,0.00066985,-0.00339208,-0.00469530,0.00405 801,0.00478987,-0.00084740,-0.00008118,-0.00023852,0.00120623,-0.00373 780,-0.00083064,-0.00021589,-0.00065903,0.00273904,0.02174186,0.000947 84,-0.00312742,0.00108777,0.00282795,-0.07261701,0.00426548,0.00170109 ,-0.00086137,0.00525821,-0.00040144,0.00158510,-0.02679022,0.00041773, 0.52307966,-0.03136822,-0.10804873,0.01823307,-0.02259481,-0.00828536, 0.01942443,0.00953515,0.01843098,-0.00196413,-0.00103692,-0.00088493,- 0.00376196,0.00058758,-0.00458197,0.00483573,-0.00072100,-0.00027113,0 .00036670,0.01094513,-0.01671172,-0.01073001,-0.00208280,0.00068706,-0 .00161211,-0.00426482,-0.16116957,0.00286341,-0.00043720,-0.01170494,- 0.00238501,0.00192133,-0.01572251,0.00181852,-0.02504133,0.45861690,0. 05889383,0.02643933,-0.12068986,-0.00039603,-0.00179168,0.00255448,0.0 2245090,0.00357391,-0.02590323,0.00480804,-0.00327882,-0.00119353,-0.0 0258616,0.00699377,-0.00383542,-0.00035421,0.00036140,0.00004984,-0.00 359494,-0.02060447,0.00708378,0.00391196,-0.00115030,-0.00142728,0.001 70105,-0.00286451,-0.08131669,0.00180932,0.02667638,0.00277159,-0.0000 8432,-0.00793968,-0.00011856,0.03003351,0.03416386,0.55335053,0.001308 62,0.01013617,0.02363003,0.00048216,0.00000494,-0.00103389,-0.00140429 ,-0.00302630,0.00282682,-0.00074720,0.00064659,0.00091824,0.00015086,- 0.00022798,-0.00018854,0.00001388,0.00003961,-0.00004075,-0.00020162,0 .00074692,-0.00002342,-0.00015049,0.00010430,0.00001988,-0.00086133,0. 00043726,0.00180953,0.00139095,-0.00028884,0.00027437,0.00026997,-0.00 062556,0.00033135,-0.05607837,-0.01479323,-0.04200776,0.06210681,0.004 31423,0.00626263,0.01044779,0.00055220,0.00040261,-0.00035076,-0.00233 330,0.00076265,0.00184354,-0.00048188,0.00029911,0.00030794,0.00008104 ,-0.00101724,0.00065007,0.00011534,0.00012104,-0.00001428,-0.00178948, -0.00324390,0.00051446,0.00061351,-0.00056874,-0.00089209,-0.00525812, -0.01170464,-0.02667656,0.00028884,0.00146269,-0.00020795,0.00017445,- 0.00399705,-0.00060153,-0.01522994,-0.08100976,-0.08091134,0.01740581, 0.08834336,-0.00159048,-0.00793266,-0.01976061,0.00032886,0.00041506,0 .00061253,0.00182319,0.00374222,-0.00235425,0.00119008,-0.00080367,-0. 00050647,-0.00027970,0.00109315,0.00049705,-0.00011297,-0.00012106,-0. 00005641,0.00066578,-0.00009772,0.00066241,-0.00028499,-0.00003284,-0. 00021749,-0.00040153,0.00238481,0.00277126,0.00027437,0.00020794,0.002 34361,0.00069250,0.00003123,0.00046483,-0.04011083,-0.08224107,-0.2622 1687,0.04204127,0.08638655,0.28663958,-0.02242893,0.00499054,0.0013548 8,0.00034709,-0.00047874,0.00015720,0.00087679,-0.00359936,-0.00232846 ,0.00058840,-0.00012213,0.00032141,0.00032752,0.00226625,-0.00103894,- 0.00012952,0.00000408,-0.00004180,0.00058811,-0.00048126,0.00131520,-0 .00013710,-0.00007472,-0.00011126,0.00158491,-0.00192119,-0.00008441,0 .00026997,-0.00017442,0.00069250,0.00274537,-0.00084719,0.00039844,-0. 25517553,0.07681296,-0.06620714,-0.00548876,0.00129550,-0.00323197,0.2 7867011,-0.01121081,0.00527856,-0.00166044,0.00062593,0.00011153,-0.00 026158,-0.00053160,-0.00148264,-0.00095866,0.00049959,-0.00008395,0.00 011719,-0.00032146,0.00097641,-0.00100171,0.00001108,0.00005762,-0.000 10490,-0.00112153,-0.00324330,0.00274344,0.00150186,-0.00017606,-0.000 45164,0.02679035,-0.01572240,0.00793946,0.00062559,-0.00399705,-0.0000 3129,0.00084720,0.00125324,-0.00012497,0.07202446,-0.07002566,0.020835 96,-0.01063201,0.00373836,-0.00305640,-0.07675016,0.08329513,0.0226328 5,-0.00715304,0.00178192,-0.00066098,0.00003077,0.00057213,0.00075617, 0.00231322,0.00115894,-0.00097359,0.00018693,-0.00033258,-0.00014581,- 0.00054655,0.00100584,0.00009559,-0.00002032,0.00004419,0.00007350,-0. 00041939,-0.00116129,0.00011914,-0.00001419,0.00012836,0.00041811,-0.0 0181873,-0.00011848,0.00033135,0.00060147,0.00046484,0.00039845,0.0001 2497,0.00187579,-0.06279756,0.02119065,-0.06747648,-0.03002718,0.00929 920,-0.00971884,0.06804642,-0.02424960,0.07135791,-0.00251123,0.000325 49,-0.00131577,0.00028488,0.00000071,0.00005544,0.00015019,0.00219285, 0.00120607,-0.00008094,-0.00009701,-0.00004987,0.00015021,-0.00219287, 0.00120607,-0.00008094,0.00009701,-0.00004987,-0.00251125,-0.00032548, -0.00131578,0.00028488,-0.00000070,0.00005544,-0.00039818,-0.00014232, 0.00063942,-0.00025941,0.00005617,-0.00031277,0.00034786,0.00001361,-0 .00016261,-0.00039818,0.00014230,0.00063943,-0.00025941,-0.00005617,-0 .00031277,0.00034786,-0.00001360,-0.00016262,0.59697261,-0.00317044,-0 .00045316,-0.00026632,0.00042985,-0.00035909,0.00011605,0.00019169,0.0 0000326,0.00363279,0.00027517,-0.00021716,0.00034886,-0.00019168,0.000 00330,-0.00363278,-0.00027516,-0.00021715,-0.00034886,0.00317044,-0.00 045314,0.00026630,-0.00042985,-0.00035909,-0.00011605,0.00033574,0.000 44507,0.00072922,0.00002681,-0.00013877,-0.00009370,0.00053328,-0.0003 0210,-0.00038250,-0.00033575,0.00044508,-0.00072920,-0.00002681,-0.000 13877,0.00009369,-0.00053327,-0.00030211,0.00038250,0.00000112,0.36735 597,-0.00106064,-0.00025861,-0.00003665,0.00014506,-0.00006217,0.00009 811,-0.00050219,0.00016525,-0.00002039,-0.00013979,0.00040102,-0.00029 354,-0.00050219,-0.00016525,-0.00002044,-0.00013979,-0.00040102,-0.000 29355,-0.00106059,0.00025860,-0.00003664,0.00014506,0.00006216,0.00009 811,-0.00014145,-0.00007187,-0.00060686,-0.00009661,-0.00012748,0.0002 8102,-0.00037033,0.00013080,0.00025418,-0.00014146,0.00007188,-0.00060 686,-0.00009662,0.00012747,0.00028103,-0.00037034,-0.00013081,0.000254 19,-0.03247549,-0.00000219,0.66397636,0.00870346,0.00450193,0.02202819 ,-0.00122031,-0.00036813,-0.00064009,0.00403081,-0.02851994,-0.0094980 9,-0.00090197,-0.00059310,-0.00050940,0.00076603,0.03105078,-0.0309706 9,-0.00167095,0.00054885,0.00013674,0.02874283,0.00620828,0.04698876,- 0.00129889,0.00065100,-0.00071447,-0.01771931,-0.00206430,-0.00311953, -0.00014377,-0.00005265,-0.00209525,-0.00106310,0.00116101,0.00034007, -0.00291511,-0.00012243,-0.00141108,-0.00009793,-0.00010232,-0.0006256 9,-0.00044574,-0.00058287,0.00026875,-0.03579805,-0.04483090,0.0294847 1,0.29992912,0.03082672,-0.00439623,0.05296635,-0.00211666,0.00017807, -0.00074678,0.00902661,-0.04485108,-0.02471326,-0.00236286,-0.00014598 ,-0.00174558,0.00514538,0.04103896,-0.03303001,-0.00262487,0.00023143, -0.00163000,0.03748797,-0.00984629,0.05548698,-0.00803898,-0.00175463, -0.00439914,-0.00553581,0.00067961,-0.00330761,0.00011131,-0.00011960, 0.00027605,-0.00141563,0.00078203,0.00098089,-0.00587039,0.00050686,-0 .00325956,0.00040462,0.00007925,-0.00070641,-0.00243158,-0.00094744,0. 00082644,-0.01753785,0.00779301,0.01409751,0.00124672,0.69122310,0.009 44705,0.00087859,0.01556979,-0.00119730,0.00025405,-0.00040115,-0.0018 3010,-0.01822937,-0.01696319,-0.00088226,-0.00033063,-0.00052063,-0.00 292749,0.02917835,-0.02883162,-0.00165521,-0.00031467,-0.00140349,0.02 555865,0.00465872,0.02420506,-0.00181329,-0.00016816,-0.00057178,-0.00 212960,0.00075929,-0.00105403,0.00287477,-0.00042624,-0.00025085,0.000 75941,-0.00032837,-0.00030739,-0.00177776,0.00075014,-0.00135214,-0.00 037953,-0.00039920,-0.00009110,-0.00084319,-0.00043748,0.00012472,0.02 527520,0.03320879,-0.01961544,-0.24429717,-0.18436155,0.40866114,0.028 74317,-0.00620863,0.04698910,-0.00129894,-0.00065099,-0.00071451,0.000 76631,-0.03105066,-0.03097138,-0.00167096,-0.00054887,0.00013672,0.004 03065,0.02852045,-0.00949789,-0.00090200,0.00059310,-0.00050940,0.0087 0374,-0.00450213,0.02202854,-0.00122033,0.00036813,-0.00064009,-0.0029 1516,0.00012243,-0.00141111,-0.00009792,0.00010232,-0.00062569,-0.0004 4576,0.00058287,0.00026877,-0.01771937,0.00206420,-0.00311953,-0.00014 377,0.00005268,-0.00209524,-0.00106310,-0.00116102,0.00034006,-0.03579 853,0.04483015,0.02948545,-0.05811905,-0.05258971,-0.00308849,0.299929 14,-0.03748802,-0.00984579,-0.05548709,0.00803900,-0.00175464,0.004399 12,-0.00514566,0.04103863,0.03303075,0.00262488,0.00023142,0.00163002, -0.00902620,-0.04485152,0.02471280,0.00236286,-0.00014599,0.00174558,- 0.03082675,-0.00439576,-0.05296646,0.00211666,0.00017808,0.00074678,0. 00587038,0.00050687,0.00325958,-0.00040461,0.00007923,0.00070641,0.002 43160,-0.00094741,-0.00082646,0.00553569,0.00067963,0.00330761,-0.0001 1135,-0.00011961,-0.00027606,0.00141560,0.00078205,-0.00098087,0.01753 716,0.00779415,-0.01409690,0.05259198,-0.34536498,0.02215027,-0.001246 35,0.69121795,0.02555816,-0.00465899,0.02420423,-0.00181318,0.00016813 ,-0.00057171,-0.00292734,-0.02917740,-0.02883156,-0.00165518,0.0003146 8,-0.00140346,-0.00183037,0.01822897,-0.01696259,-0.00088223,0.0003306 3,-0.00052060,0.00944662,-0.00087880,0.01556904,-0.00119727,-0.0002540 5,-0.00040115,-0.00177768,-0.00075013,-0.00135211,-0.00037953,0.000399 20,-0.00009108,-0.00084316,0.00043746,0.00012471,-0.00212952,-0.000759 29,-0.00105399,0.00287477,0.00042626,-0.00025085,0.00075943,0.00032839 ,-0.00030740,0.02527570,-0.03320821,-0.01961610,-0.00308759,-0.0221539 8,-0.07975989,-0.24429862,0.18436359,0.40866627,0.00020247,-0.00032332 ,0.00091450,0.00002592,0.00001353,0.00000936,0.00022242,-0.00022964,-0 .00018198,-0.00001853,0.00003565,-0.00003193,0.00022241,0.00022964,-0. 00018198,-0.00001853,-0.00003564,-0.00003193,0.00020248,0.00032331,0.0 0091451,0.00002592,-0.00001353,0.00000936,-0.00020178,-0.00006159,-0.0 0028260,0.00001817,-0.00000982,0.00004237,-0.00022559,0.00007643,0.000 07425,-0.00020178,0.00006159,-0.00028260,0.00001817,0.00000982,0.00004 237,-0.00022559,-0.00007643,0.00007425,-0.19028180,0.00000018,-0.10749 174,0.00114355,-0.00090706,-0.00133184,0.00114358,0.00090711,-0.001331 89,0.21926594,0.00092421,0.00011700,-0.00008316,-0.00011173,0.00005244 ,-0.00004621,-0.00012922,0.00011134,-0.00081716,-0.00004202,0.00002470 ,-0.00000646,0.00012923,0.00011132,0.00081717,0.00004202,0.00002469,0. 00000646,-0.00092422,0.00011699,0.00008316,0.00011173,0.00005244,0.000 04622,-0.00017386,-0.00012093,-0.00019685,-0.00002167,0.00002390,0.000 01863,-0.00015096,0.00007987,0.00009347,0.00017386,-0.00012093,0.00019 685,0.00002167,0.00002390,-0.00001863,0.00015096,0.00007988,-0.0000934 7,0.00000022,-0.04502088,0.00000039,0.00482540,-0.00239551,-0.00713987 ,-0.00482534,-0.00239563,0.00713983,-0.00000024,0.06205553,0.00054850, -0.00015403,0.00061550,-0.00004767,0.00003956,-0.00000862,-0.00008309, -0.00055693,-0.00045009,0.00002491,-0.00005985,0.00002009,-0.00008309, 0.00055694,-0.00045007,0.00002491,0.00005985,0.00002009,0.00054849,0.0 0015403,0.00061550,-0.00004767,-0.00003956,-0.00000862,-0.00004571,-0. 00001981,-0.00009296,0.00002131,-0.00000664,0.00004306,-0.00004877,0.0 0001601,0.00002769,-0.00004571,0.00001981,-0.00009295,0.00002131,0.000 00664,0.00004306,-0.00004877,-0.00001601,0.00002768,-0.11280860,0.0000 0037,-0.16120455,-0.00230513,0.00092400,-0.00027313,-0.00230519,-0.000 92405,-0.00027304,0.12225479,-0.00000015,0.15207717,-0.00257527,-0.000 31875,-0.00626852,0.00017759,-0.00003709,0.00022343,-0.00185619,0.0058 1858,0.00133833,0.00026036,0.00001126,0.00021144,-0.00091124,-0.004081 93,0.00389369,0.00021121,-0.00017310,0.00005649,-0.00649391,0.00159355 ,-0.01184311,0.00040395,-0.00028955,0.00014014,0.00073564,0.00069832,- 0.00276659,-0.00042093,-0.00036275,0.00148943,0.00054705,-0.00035572,0 .00055109,0.00076853,0.00028393,0.00035929,-0.00019442,0.00001814,0.00 003132,0.00011940,-0.00012637,-0.00008191,-0.00082261,0.00605854,0.004 92677,-0.05165190,-0.03697267,0.07336534,0.00321359,-0.00880327,0.0011 8412,-0.00036669,-0.00086965,0.00004662,0.07274305,-0.00107129,-0.0005 5291,-0.00164807,0.00026611,-0.00005872,0.00015366,-0.00033213,0.00168 238,-0.00003195,0.00011032,-0.00000998,0.00007684,-0.00061002,-0.00153 816,0.00144357,0.00006190,-0.00001376,-0.00001908,-0.00310966,0.001730 76,-0.00423130,0.00027674,0.00008523,-0.00004667,0.00023560,-0.0000861 2,-0.00015659,0.00040356,0.00011202,0.00008599,0.00011634,-0.00006379, -0.00013800,0.00030696,-0.00010727,0.00021060,0.00005823,-0.00009188,- 0.00005225,0.00010110,0.00005770,-0.00013063,0.00186550,-0.00212148,-0 .00202257,-0.04905715,-0.17054601,0.14425993,-0.00999636,-0.00642345,0 .02100106,-0.00009805,-0.00018495,0.00008001,0.05507811,0.17008500,-0. 00180139,-0.00038325,-0.00517845,0.00006522,-0.00001527,0.00011600,-0. 00158787,0.00507759,0.00128285,0.00020013,-0.00002457,0.00018722,-0.00 084892,-0.00458238,0.00416209,0.00034423,-0.00006677,0.00014235,-0.006 97718,0.00118445,-0.01237746,0.00029547,-0.00059466,0.00001362,0.00169 434,0.00035438,0.00029408,-0.00056836,-0.00005770,0.00091707,0.0003155 4,-0.00026823,0.00038456,0.00052669,0.00041197,0.00030335,-0.00002142, 0.00000797,0.00023136,0.00016760,-0.00002189,0.00003511,-0.00163447,-0 .00115468,-0.00236356,0.08983780,0.15386370,-0.19545515,-0.00292709,-0 .01001261,0.00787659,-0.00008424,-0.00059846,0.00030639,-0.08488513,-0 .14755659,0.20652238,-0.00649393,-0.00159345,-0.01184316,0.00040395,0. 00028955,0.00014014,-0.00091128,0.00408188,0.00389376,0.00021120,0.000 17311,0.00005649,-0.00185615,-0.00581863,0.00133825,0.00026036,-0.0000 1126,0.00021144,-0.00257528,0.00031882,-0.00626852,0.00017760,0.000037 09,0.00022343,0.00076854,-0.00028393,0.00035928,-0.00019442,-0.0000181 4,0.00003132,0.00011940,0.00012637,-0.00008191,0.00073565,-0.00069828, -0.00276660,-0.00042093,0.00036273,0.00148944,0.00054705,0.00035571,0. 00055109,-0.00082255,-0.00605860,0.00492667,0.00321344,0.00880332,0.00 118441,-0.05165256,0.03697257,0.07336697,-0.00036670,0.00086965,0.0000 4663,-0.00130285,-0.00027976,-0.00098799,0.07274390,0.00310969,0.00173 073,0.00423140,-0.00027675,0.00008522,0.00004667,0.00061004,-0.0015381 6,-0.00144362,-0.00006190,-0.00001376,0.00001908,0.00033212,0.00168240 ,0.00003197,-0.00011032,-0.00000998,-0.00007684,0.00107130,-0.00055292 ,0.00164808,-0.00026611,-0.00005872,-0.00015366,-0.00030696,-0.0001072 7,-0.00021060,-0.00005823,-0.00009188,0.00005224,-0.00010110,0.0000576 9,0.00013063,-0.00023561,-0.00008613,0.00015657,-0.00040356,0.00011202 ,-0.00008599,-0.00011634,-0.00006379,0.00013800,-0.00186547,-0.0021215 8,0.00202261,0.00999647,-0.00642315,-0.02100125,0.04905682,-0.17054119 ,-0.14425902,0.00009805,-0.00018495,-0.00008001,0.00027976,-0.00014695 ,0.00082575,-0.05507768,0.17008004,-0.00697713,-0.00118431,-0.01237742 ,0.00029547,0.00059467,0.00001363,-0.00084895,0.00458229,0.00416213,0. 00034423,0.00006677,0.00014235,-0.00158782,-0.00507760,0.00128278,0.00 020013,0.00002457,0.00018722,-0.00180138,0.00038330,-0.00517843,0.0000 6522,0.00001527,0.00011600,0.00052669,-0.00041197,0.00030334,-0.000021 42,-0.00000797,0.00023136,0.00016760,0.00002189,0.00003511,0.00169434, -0.00035437,0.00029407,-0.00056837,0.00005769,0.00091707,0.00031554,0. 00026823,0.00038457,-0.00163451,0.00115467,-0.00236351,-0.00292703,0.0 1001239,0.00787643,0.08983967,-0.15386265,-0.19545930,-0.00008424,0.00 059845,0.00030639,-0.00098798,-0.00082575,-0.00074128,-0.08488704,0.14 755543,0.20652649,0.00014663,0.00002549,0.00018919,-0.00000234,-0.0000 1410,0.00000321,0.00009112,-0.00001824,-0.00005410,-0.00004841,0.00012 906,-0.00012957,0.00009112,0.00001824,-0.00005411,-0.00004841,-0.00012 906,-0.00012957,0.00014663,-0.00002549,0.00018919,-0.00000234,0.000014 10,0.00000321,-0.00003834,0.00000231,-0.00000898,0.00003196,0.00001599 ,-0.00003656,-0.00004353,0.00001400,-0.00001272,-0.00003834,-0.0000023 1,-0.00000898,0.00003196,-0.00001599,-0.00003656,-0.00004353,-0.000014 00,-0.00001272,-0.06775644,-0.00000040,0.04698008,0.00024561,-0.003048 57,0.00178017,0.00024561,0.00304860,0.00178023,0.00872838,0.00000018,- 0.02450611,-0.00094014,0.00037243,0.00069136,-0.00094014,-0.00037246,0 .00069136,0.07965692,0.00009009,-0.00003675,0.00012460,-0.00002050,0.0 0003123,-0.00002891,0.00003831,0.00004488,-0.00034473,-0.00000122,-0.0 0000905,0.00003447,-0.00003831,0.00004488,0.00034472,0.00000122,-0.000 00905,-0.00003447,-0.00009009,-0.00003675,-0.00012460,0.00002050,0.000 03123,0.00002891,0.00000731,-0.00004435,0.00003837,0.00000625,0.000021 57,-0.00005292,-0.00000725,0.00002702,-0.00001767,-0.00000731,-0.00004 435,-0.00003837,-0.00000625,0.00002157,0.00005292,0.00000725,0.0000270 2,0.00001767,-0.00000047,-0.04937027,0.00000199,0.00345409,-0.00557850 ,0.00222281,-0.00345401,-0.00557845,-0.00222288,-0.00000002,0.00647539 ,0.00000008,-0.00144866,0.00076219,0.00085168,0.00144864,0.00076221,-0 .00085166,0.00000057,0.05902196,-0.00004621,0.00008640,-0.00009154,0.0 0001909,-0.00000266,-0.00000058,-0.00006968,-0.00001688,0.00007874,0.0 0002744,-0.00005211,0.00003917,-0.00006969,0.00001688,0.00007874,0.000 02744,0.00005211,0.00003917,-0.00004622,-0.00008640,-0.00009154,0.0000 1909,0.00000266,-0.00000057,-0.00000058,0.00000795,0.00007801,-0.00002 690,-0.00000324,-0.00000930,0.00005793,-0.00001194,-0.00001455,-0.0000 0058,-0.00000795,0.00007801,-0.00002690,0.00000324,-0.00000929,0.00005 793,0.00001194,-0.00001455,0.05796325,0.00000203,-0.30886439,-0.002708 99,0.00147587,0.00051329,-0.00270902,-0.00147598,0.00051324,0.00344328 ,0.00000019,-0.01834182,0.00028122,-0.00004219,-0.00007573,0.00028124, 0.00004220,-0.00007575,-0.07002016,-0.00000210,0.32242857,-0.01335699, -0.00411854,-0.00338834,0.00068221,0.00051853,0.00052752,-0.00237475,0 .00709312,0.00803988,0.00020533,-0.00007935,-0.00043549,0.00109984,-0. 00506176,-0.00110415,0.00000282,-0.00045171,-0.00019054,-0.00009544,0. 00067551,-0.00289300,-0.00003708,-0.00032893,0.00000733,0.00054014,0.0 0080823,0.00024463,0.00017784,-0.00019211,0.00008326,-0.00002495,-0.00 020159,-0.00028246,-0.00242903,0.00161740,-0.00203258,0.00009730,-0.00 020918,0.00042029,-0.00184984,-0.00094151,0.00103908,-0.13037983,0.052 54955,0.01424807,-0.03144401,-0.02200872,0.03147229,-0.14228398,-0.070 41025,0.09243484,-0.01965642,0.03573883,0.00941925,0.00469406,-0.00066 751,0.00099792,-0.01633837,-0.00596931,0.00718771,-0.00975709,0.020323 61,0.00677367,0.33986677,0.00433144,0.00165903,0.00282337,-0.00141690, 0.00084463,-0.00060226,0.00090139,-0.00240247,-0.00253315,-0.00046725, 0.00011766,-0.00066387,0.00201418,0.00351122,-0.00149422,-0.00019118,0 .00004402,-0.00005779,0.00207213,0.00010749,0.00459929,-0.00014574,0.0 0031101,-0.00006694,-0.00054496,-0.00021687,-0.00038654,0.00004654,0.0 0000965,-0.00011640,-0.00038545,0.00019233,0.00014460,0.00049756,-0.00 037468,-0.00073485,0.00018231,0.00025274,0.00090076,0.00010068,0.00019 456,0.00045957,0.03529192,-0.14113219,0.00246502,-0.02257631,-0.042340 40,0.01398069,-0.03263494,-0.10780414,0.01916543,0.01779178,-0.0094626 6,0.00138113,0.00007405,-0.00395771,-0.00266987,0.01607428,0.01138785, -0.00542912,0.00702327,-0.00328148,-0.00504468,-0.01836194,0.35301037, -0.00277380,-0.00065428,-0.00265895,0.00055691,-0.00057770,-0.00000131 ,-0.00220387,0.00520539,0.00092326,0.00023565,-0.00069613,0.00125171,0 .00160776,-0.00132698,0.00659521,0.00035470,0.00018708,0.00028759,-0.0 0368937,-0.00141022,-0.00326907,0.00022431,-0.00004568,-0.00004475,0.0 0050582,0.00037224,0.00015675,-0.00005184,0.00003853,0.00001326,0.0003 5738,-0.00013200,0.00007678,-0.00027461,0.00003798,0.00064149,-0.00028 136,0.00001340,-0.00029485,0.00036235,0.00013078,-0.00016334,0.0199598 1,-0.00285111,-0.07465025,0.03783444,0.02947255,-0.01163299,0.07798995 ,0.04032931,-0.09846565,-0.00823093,0.00557623,0.01354666,0.00028487,0 .00047386,0.00148755,0.01844977,0.01088428,-0.00807084,0.02135122,-0.0 2753100,0.00187110,-0.15418319,-0.04180784,0.16606643,-0.00009542,-0.0 0067547,-0.00289297,-0.00003709,0.00032893,0.00000734,0.00109982,0.005 06175,-0.00110409,0.00000281,0.00045171,-0.00019053,-0.00237469,-0.007 09323,0.00803976,0.00020532,0.00007936,-0.00043549,-0.01335699,0.00411 847,-0.00338826,0.00068221,-0.00051854,0.00052750,-0.00242902,-0.00161 738,-0.00203260,0.00009730,0.00020918,0.00042030,-0.00184984,0.0009414 8,0.00103910,0.00054014,-0.00080822,0.00024461,0.00017783,0.00019211,0 .00008326,-0.00002495,0.00020159,-0.00028245,-0.13037915,-0.05254966,0 .01424735,-0.14228478,0.07040870,0.09243597,-0.03144436,0.02200837,0.0 3147270,-0.01965601,-0.03573904,0.00941876,-0.01633829,0.00596900,0.00 718775,0.00469405,0.00066756,0.00099790,-0.00975688,-0.02032375,0.0067 7335,0.02266149,-0.00967688,-0.00838599,0.33986648,-0.00207208,0.00010 751,-0.00459926,0.00014573,0.00031101,0.00006695,-0.00201422,0.0035112 0,0.00149416,0.00019118,0.00004402,0.00005779,-0.00090136,-0.00240250, 0.00253316,0.00046724,0.00011765,0.00066385,-0.00433152,0.00165906,-0. 00282333,0.00141689,0.00084463,0.00060227,-0.00049757,-0.00037470,0.00 073482,-0.00018231,0.00025275,-0.00090075,-0.00010071,0.00019458,-0.00 045955,0.00054496,-0.00021687,0.00038654,-0.00004654,0.00000965,0.0001 1640,0.00038544,0.00019233,-0.00014460,-0.03529212,-0.14113288,-0.0024 6584,0.03263359,-0.10780252,-0.01916484,0.02257586,-0.04233945,-0.0139 8087,-0.01779175,-0.00946297,-0.00138138,-0.01607475,0.01138785,0.0054 2945,-0.00007399,-0.00395774,0.00266980,-0.00702361,-0.00328214,0.0050 4466,0.00967764,-0.06066996,-0.01568867,0.01836398,0.35300949,-0.00368 941,0.00141024,-0.00326912,0.00022431,0.00004569,-0.00004475,0.0016077 3,0.00132695,0.00659525,0.00035471,-0.00018708,0.00028759,-0.00220384, -0.00520545,0.00092322,0.00023565,0.00069611,0.00125173,-0.00277387,0. 00065432,-0.00265898,0.00055692,0.00057772,-0.00000129,-0.00027461,-0. 00003800,0.00064150,-0.00028136,-0.00001340,-0.00029487,0.00036235,-0. 00013077,-0.00016335,0.00050583,-0.00037225,0.00015675,-0.00005184,-0. 00003853,0.00001326,0.00035739,0.00013201,0.00007678,0.01995930,0.0028 5034,-0.07465025,0.07799072,-0.04032883,-0.09846647,0.03783498,-0.0294 7268,-0.01163360,-0.00823113,-0.00557661,0.01354656,0.01844963,-0.0108 8386,-0.00807092,0.00028488,-0.00047393,0.00148758,0.02135091,0.027531 10,0.00187156,-0.00838598,0.01568768,0.00633422,-0.15418326,0.04180925 ,0.16606759||0.00000005,0.,0.00000067,-0.00000029,-0.00000001,0.000000 57,-0.00000137,0.,-0.00000031,-0.00000129,-0.00000004,0.00000011,-0.00 000137,0.,-0.00000031,-0.00000129,0.00000004,0.00000011,0.00000005,0., 0.00000067,-0.00000029,0.00000001,0.00000057,0.00000042,0.00000043,0.0 0000130,0.00000084,0.00000007,0.00000084,0.00000020,0.00000001,0.00000 154,0.00000042,-0.00000043,0.00000130,0.00000084,-0.00000007,0.0000008 4,0.00000020,-0.00000001,0.00000154,-0.00000199,0.,-0.00000872,-0.0000 0365,-0.00000161,-0.00000143,-0.00000365,0.00000161,-0.00000143,-0.000 00199,0.,-0.00000243,0.00000114,-0.00000024,-0.00000046,0.00000114,0.0 0000024,-0.00000046,-0.00000094,0.,-0.00000304,0.00000642,0.00000196,0 .00000427,0.00000642,-0.00000196,0.00000427|||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 6 minutes 41.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:29:15 2017.