Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3492. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exer cise 2\endo\endo TS opt freq TS B.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40392 0.00002 0.32817 C 0.6225 -0.69968 -0.95586 C 0.62248 0.69967 -0.95587 H 3.4495 0. -0.00424 H 2.23749 0.00004 1.41334 O 1.74921 1.16426 -0.24393 O 1.74919 -1.16425 -0.24387 C -2.08099 -0.77122 -0.57432 C -0.99061 -1.3567 0.29094 C -0.60034 -0.70404 1.4525 C -0.60027 0.70391 1.45256 C -0.99051 1.35668 0.29105 C -2.08102 0.77135 -0.57416 H -3.05459 -1.1369 -0.18273 H -0.83632 -2.4301 0.18886 H -0.83613 2.43007 0.18904 H -2.01854 1.15717 -1.60847 H -0.13849 1.24927 2.27033 H -0.13862 -1.24951 2.27025 H 0.29519 1.41434 -1.6866 H 0.29522 -1.41439 -1.68656 H -3.05456 1.13691 -0.1823 H -2.0183 -1.15681 -1.6087 Add virtual bond connecting atoms C9 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0979 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4115 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.142 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.0732 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.4115 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.142 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.0732 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(8,13) 1.5426 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(8,23) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3883 calculate D2E/DX2 analytically ! ! R17 R(9,15) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4079 calculate D2E/DX2 analytically ! ! R19 R(10,19) 1.086 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.3883 calculate D2E/DX2 analytically ! ! R21 R(11,18) 1.086 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.0892 calculate D2E/DX2 analytically ! ! R24 R(13,17) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(13,22) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.3556 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 108.0664 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 108.0664 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.7141 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 108.7137 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.4971 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 109.2171 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 107.8616 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 131.7541 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 101.9214 calculate D2E/DX2 analytically ! ! A11 A(7,2,21) 111.5724 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 87.8442 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 109.2169 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 107.8624 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 131.7515 calculate D2E/DX2 analytically ! ! A16 A(6,3,12) 101.9195 calculate D2E/DX2 analytically ! ! A17 A(6,3,20) 111.5732 calculate D2E/DX2 analytically ! ! A18 A(12,3,20) 87.8482 calculate D2E/DX2 analytically ! ! A19 A(1,6,3) 107.13 calculate D2E/DX2 analytically ! ! A20 A(1,7,2) 107.1301 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 112.8092 calculate D2E/DX2 analytically ! ! A22 A(9,8,14) 107.6441 calculate D2E/DX2 analytically ! ! A23 A(9,8,23) 111.0929 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 109.2087 calculate D2E/DX2 analytically ! ! A25 A(13,8,23) 110.4163 calculate D2E/DX2 analytically ! ! A26 A(14,8,23) 105.3411 calculate D2E/DX2 analytically ! ! A27 A(2,9,8) 95.2399 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 97.5332 calculate D2E/DX2 analytically ! ! A29 A(2,9,15) 98.1079 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.0066 calculate D2E/DX2 analytically ! ! A31 A(8,9,15) 115.5094 calculate D2E/DX2 analytically ! ! A32 A(10,9,15) 120.1234 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 118.0437 calculate D2E/DX2 analytically ! ! A34 A(9,10,19) 120.8888 calculate D2E/DX2 analytically ! ! A35 A(11,10,19) 120.147 calculate D2E/DX2 analytically ! ! A36 A(10,11,12) 118.0433 calculate D2E/DX2 analytically ! ! A37 A(10,11,18) 120.1472 calculate D2E/DX2 analytically ! ! A38 A(12,11,18) 120.8891 calculate D2E/DX2 analytically ! ! A39 A(3,12,11) 97.5349 calculate D2E/DX2 analytically ! ! A40 A(3,12,13) 95.2426 calculate D2E/DX2 analytically ! ! A41 A(3,12,16) 98.1067 calculate D2E/DX2 analytically ! ! A42 A(11,12,13) 120.0045 calculate D2E/DX2 analytically ! ! A43 A(11,12,16) 120.1233 calculate D2E/DX2 analytically ! ! A44 A(13,12,16) 115.5103 calculate D2E/DX2 analytically ! ! A45 A(8,13,12) 112.8091 calculate D2E/DX2 analytically ! ! A46 A(8,13,17) 110.4167 calculate D2E/DX2 analytically ! ! A47 A(8,13,22) 109.2083 calculate D2E/DX2 analytically ! ! A48 A(12,13,17) 111.0937 calculate D2E/DX2 analytically ! ! A49 A(12,13,22) 107.6431 calculate D2E/DX2 analytically ! ! A50 A(17,13,22) 105.3415 calculate D2E/DX2 analytically ! ! D1 D(4,1,6,3) 124.6524 calculate D2E/DX2 analytically ! ! D2 D(5,1,6,3) -108.2244 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,3) 8.7517 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,2) -124.6508 calculate D2E/DX2 analytically ! ! D5 D(5,1,7,2) 108.2263 calculate D2E/DX2 analytically ! ! D6 D(6,1,7,2) -8.75 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,6) 0.0028 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,12) -110.0042 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,20) 146.4175 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 110.0116 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,12) 0.0046 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,20) -103.5737 calculate D2E/DX2 analytically ! ! D13 D(21,2,3,6) -146.4154 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,12) 103.5776 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,20) -0.0007 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,1) 5.5298 calculate D2E/DX2 analytically ! ! D17 D(9,2,7,1) -108.397 calculate D2E/DX2 analytically ! ! D18 D(21,2,7,1) 159.1884 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,8) 63.9843 calculate D2E/DX2 analytically ! ! D20 D(3,2,9,10) -57.2608 calculate D2E/DX2 analytically ! ! D21 D(3,2,9,15) -179.2786 calculate D2E/DX2 analytically ! ! D22 D(7,2,9,8) 178.912 calculate D2E/DX2 analytically ! ! D23 D(7,2,9,10) 57.6669 calculate D2E/DX2 analytically ! ! D24 D(7,2,9,15) -64.3509 calculate D2E/DX2 analytically ! ! D25 D(21,2,9,8) -69.4896 calculate D2E/DX2 analytically ! ! D26 D(21,2,9,10) 169.2654 calculate D2E/DX2 analytically ! ! D27 D(21,2,9,15) 47.2475 calculate D2E/DX2 analytically ! ! D28 D(2,3,6,1) -5.5343 calculate D2E/DX2 analytically ! ! D29 D(12,3,6,1) 108.3926 calculate D2E/DX2 analytically ! ! D30 D(20,3,6,1) -159.189 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) 57.253 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) -63.9907 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,16) 179.2709 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) -57.674 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -178.9176 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,16) 64.3439 calculate D2E/DX2 analytically ! ! D37 D(20,3,12,11) -169.274 calculate D2E/DX2 analytically ! ! D38 D(20,3,12,13) 69.4823 calculate D2E/DX2 analytically ! ! D39 D(20,3,12,16) -47.2562 calculate D2E/DX2 analytically ! ! D40 D(13,8,9,2) -68.122 calculate D2E/DX2 analytically ! ! D41 D(13,8,9,10) 33.7069 calculate D2E/DX2 analytically ! ! D42 D(13,8,9,15) -169.6993 calculate D2E/DX2 analytically ! ! D43 D(14,8,9,2) 171.327 calculate D2E/DX2 analytically ! ! D44 D(14,8,9,10) -86.844 calculate D2E/DX2 analytically ! ! D45 D(14,8,9,15) 69.7497 calculate D2E/DX2 analytically ! ! D46 D(23,8,9,2) 56.4767 calculate D2E/DX2 analytically ! ! D47 D(23,8,9,10) 158.3056 calculate D2E/DX2 analytically ! ! D48 D(23,8,9,15) -45.1006 calculate D2E/DX2 analytically ! ! D49 D(9,8,13,12) 0.0093 calculate D2E/DX2 analytically ! ! D50 D(9,8,13,17) 124.9785 calculate D2E/DX2 analytically ! ! D51 D(9,8,13,22) -119.6406 calculate D2E/DX2 analytically ! ! D52 D(14,8,13,12) 119.661 calculate D2E/DX2 analytically ! ! D53 D(14,8,13,17) -115.3698 calculate D2E/DX2 analytically ! ! D54 D(14,8,13,22) 0.0111 calculate D2E/DX2 analytically ! ! D55 D(23,8,13,12) -124.9586 calculate D2E/DX2 analytically ! ! D56 D(23,8,13,17) 0.0106 calculate D2E/DX2 analytically ! ! D57 D(23,8,13,22) 115.3915 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,11) 65.1015 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,19) -103.9338 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,11) -35.4285 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,19) 155.5362 calculate D2E/DX2 analytically ! ! D62 D(15,9,10,11) 169.0595 calculate D2E/DX2 analytically ! ! D63 D(15,9,10,19) 0.0242 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,12) 0.0012 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,18) -169.1187 calculate D2E/DX2 analytically ! ! D66 D(19,10,11,12) 169.1209 calculate D2E/DX2 analytically ! ! D67 D(19,10,11,18) 0.0009 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,3) -65.1022 calculate D2E/DX2 analytically ! ! D69 D(10,11,12,13) 35.4315 calculate D2E/DX2 analytically ! ! D70 D(10,11,12,16) -169.0597 calculate D2E/DX2 analytically ! ! D71 D(18,11,12,3) 103.9333 calculate D2E/DX2 analytically ! ! D72 D(18,11,12,13) -155.5329 calculate D2E/DX2 analytically ! ! D73 D(18,11,12,16) -0.0242 calculate D2E/DX2 analytically ! ! D74 D(3,12,13,8) 68.1108 calculate D2E/DX2 analytically ! ! D75 D(3,12,13,17) -56.489 calculate D2E/DX2 analytically ! ! D76 D(3,12,13,22) -171.3396 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,8) -33.7213 calculate D2E/DX2 analytically ! ! D78 D(11,12,13,17) -158.3211 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,22) 86.8283 calculate D2E/DX2 analytically ! ! D80 D(16,12,13,8) 169.6883 calculate D2E/DX2 analytically ! ! D81 D(16,12,13,17) 45.0884 calculate D2E/DX2 analytically ! ! D82 D(16,12,13,22) -69.7622 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 2.403919 0.000015 0.328170 2 6 0 0.622497 -0.699684 -0.955862 3 6 0 0.622484 0.699669 -0.955865 4 1 0 3.449504 0.000000 -0.004240 5 1 0 2.237493 0.000038 1.413339 6 8 0 1.749210 1.164256 -0.243925 7 8 0 1.749193 -1.164249 -0.243868 8 6 0 -2.080992 -0.771215 -0.574321 9 6 0 -0.990612 -1.356700 0.290944 10 6 0 -0.600339 -0.704040 1.452504 11 6 0 -0.600274 0.703905 1.452558 12 6 0 -0.990514 1.356682 0.291050 13 6 0 -2.081017 0.771346 -0.574160 14 1 0 -3.054589 -1.136897 -0.182726 15 1 0 -0.836319 -2.430097 0.188857 16 1 0 -0.836130 2.430073 0.189038 17 1 0 -2.018535 1.157170 -1.608465 18 1 0 -0.138488 1.249274 2.270331 19 1 0 -0.138615 -1.249512 2.270246 20 1 0 0.295187 1.414335 -1.686596 21 1 0 0.295218 -1.414394 -1.686556 22 1 0 -3.054555 1.136907 -0.182299 23 1 0 -2.018305 -1.156814 -1.608700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304730 0.000000 3 C 2.304728 1.399353 0.000000 4 H 1.097153 3.063839 3.063849 0.000000 5 H 1.097857 2.951430 2.951417 1.865074 0.000000 6 O 1.453064 2.291421 1.411457 2.074594 2.083350 7 O 1.453067 1.411453 2.291419 2.074598 2.083347 8 C 4.639366 2.731216 3.101267 5.613034 4.816112 9 C 3.655804 2.142035 2.895732 4.652139 3.677114 10 C 3.284111 2.701032 3.044000 4.361078 2.924132 11 C 3.284035 3.043964 2.701047 4.361014 2.924019 12 C 3.655694 2.895727 2.142014 4.652047 3.676961 13 C 4.639375 3.101389 2.731255 5.613060 4.816077 14 H 5.599008 3.782837 4.182294 6.605121 5.643242 15 H 4.052653 2.536307 3.637847 4.930612 4.105269 16 H 4.052463 3.637825 2.536268 4.930443 4.105014 17 H 4.964641 3.293759 2.758655 5.814811 5.346403 18 H 3.434599 3.845238 3.359983 4.428097 2.817856 19 H 3.434743 3.359967 3.845305 4.428224 2.818076 20 H 3.241348 2.260571 1.073237 3.844526 3.922038 21 H 3.241341 1.073236 2.260592 3.844505 3.922040 22 H 5.598932 4.182365 3.782882 6.605077 5.643076 23 H 4.964452 2.758442 3.293401 5.814589 5.346292 6 7 8 9 10 6 O 0.000000 7 O 2.328505 0.000000 8 C 4.304144 3.864452 0.000000 9 C 3.761373 2.798141 1.510101 0.000000 10 C 3.448011 2.934241 2.510949 1.388344 0.000000 11 C 2.934289 3.447877 2.911485 2.397458 1.407945 12 C 2.798091 3.761280 2.542824 2.713382 2.397454 13 C 3.864463 4.304199 1.542561 2.542827 2.911449 14 H 5.326869 4.804249 1.111288 2.129009 2.980719 15 H 4.448779 2.911098 2.209874 1.089224 2.152153 16 H 2.910968 4.448646 3.518614 3.791293 3.387419 17 H 4.007234 4.631078 2.189069 3.314200 3.852910 18 H 3.145173 3.963537 3.993462 3.381596 2.167391 19 H 3.963738 3.145132 3.477522 2.157551 1.086016 20 H 2.063498 3.293128 3.414676 3.639035 3.891456 21 H 3.293131 2.063484 2.701318 2.359490 3.340707 22 H 4.804238 5.326829 2.177713 3.271375 3.476326 23 H 4.630782 4.007102 1.105693 2.169045 3.403910 11 12 13 14 15 11 C 0.000000 12 C 1.388346 0.000000 13 C 2.510923 1.510100 0.000000 14 H 3.476545 3.271514 2.177718 0.000000 15 H 3.387422 3.791295 3.518623 2.594448 0.000000 16 H 2.152154 1.089224 2.209885 4.216995 4.860170 17 H 3.403935 2.169053 1.105690 2.892902 4.182880 18 H 1.086014 2.157554 3.477494 4.496103 4.284539 19 H 2.167390 3.381597 3.993424 3.812172 2.492539 20 H 3.340786 2.359541 2.701350 4.471175 4.424623 21 H 3.891418 3.639079 3.414876 3.682352 2.414374 22 H 2.980561 2.128996 1.111290 2.273804 4.216853 23 H 3.852842 3.314071 2.189065 1.762862 2.499910 16 17 18 19 20 16 H 0.000000 17 H 2.499876 0.000000 18 H 2.492543 4.311394 0.000000 19 H 4.284542 4.936660 2.498786 0.000000 20 H 2.414457 2.329281 3.984042 4.789662 0.000000 21 H 4.424673 3.460129 4.789591 3.983928 2.828729 22 H 2.594529 1.762866 3.812016 4.495851 3.682478 23 H 4.182721 2.313984 4.936583 4.311386 3.459642 21 22 23 21 H 0.000000 22 H 4.471343 0.000000 23 H 2.329120 2.893024 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403919 -0.000015 0.328170 2 6 0 -0.622497 0.699684 -0.955862 3 6 0 -0.622484 -0.699669 -0.955865 4 1 0 -3.449504 0.000000 -0.004240 5 1 0 -2.237493 -0.000038 1.413339 6 8 0 -1.749210 -1.164256 -0.243925 7 8 0 -1.749193 1.164249 -0.243868 8 6 0 2.080992 0.771215 -0.574321 9 6 0 0.990612 1.356700 0.290944 10 6 0 0.600339 0.704040 1.452504 11 6 0 0.600274 -0.703905 1.452558 12 6 0 0.990514 -1.356682 0.291050 13 6 0 2.081017 -0.771346 -0.574160 14 1 0 3.054589 1.136897 -0.182726 15 1 0 0.836319 2.430097 0.188857 16 1 0 0.836130 -2.430073 0.189038 17 1 0 2.018535 -1.157170 -1.608465 18 1 0 0.138488 -1.249274 2.270331 19 1 0 0.138615 1.249512 2.270246 20 1 0 -0.295187 -1.414335 -1.686596 21 1 0 -0.295218 1.414394 -1.686556 22 1 0 3.054555 -1.136907 -0.182299 23 1 0 2.018305 1.156814 -1.608700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533274 1.0814556 0.9943134 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.542748509548 -0.000028405979 0.620151586347 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 -4.542748509548 -0.000028405979 0.620151586347 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 -4.542748509548 -0.000028405979 0.620151586347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.542748509548 -0.000028405979 0.620151586347 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.176348866894 1.322211243547 -1.806317239514 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.176348866894 1.322211243547 -1.806317239514 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.176348866894 1.322211243547 -1.806317239514 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.176348866894 1.322211243547 -1.806317239514 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176324171572 -1.322182689684 -1.806322908693 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.176324171572 -1.322182689684 -1.806322908693 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.176324171572 -1.322182689684 -1.806322908693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176324171572 -1.322182689684 -1.806322908693 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.518617808203 -0.000000156388 -0.008012277485 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.518617808203 -0.000000156388 -0.008012277485 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -4.228248948154 -0.000071854352 2.670823804245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -4.228248948154 -0.000071854352 2.670823804245 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -3.305527695584 -2.200124988356 -0.460951285646 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 O6 Shell 18 SP 3 bf 51 - 54 -3.305527695584 -2.200124988356 -0.460951285646 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 O6 Shell 19 SP 1 bf 55 - 58 -3.305527695584 -2.200124988356 -0.460951285646 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -3.305527695584 -2.200124988356 -0.460951285646 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 -3.305495784699 2.200111760700 -0.460843571256 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 O7 Shell 22 SP 3 bf 66 - 69 -3.305495784699 2.200111760700 -0.460843571256 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 O7 Shell 23 SP 1 bf 70 - 73 -3.305495784699 2.200111760700 -0.460843571256 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 -3.305495784699 2.200111760700 -0.460843571256 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 3.932504939787 1.457385492555 -1.085309241047 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 C8 Shell 26 SP 3 bf 81 - 84 3.932504939787 1.457385492555 -1.085309241047 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 C8 Shell 27 SP 1 bf 85 - 88 3.932504939787 1.457385492555 -1.085309241047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 3.932504939787 1.457385492555 -1.085309241047 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 1.871985305086 2.563791697041 0.549804641324 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 30 SP 3 bf 96 - 99 1.871985305086 2.563791697041 0.549804641324 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 31 SP 1 bf 100 - 103 1.871985305086 2.563791697041 0.549804641324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 1.871985305086 2.563791697041 0.549804641324 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 1.134476278138 1.330443003207 2.744834928239 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 1.134476278138 1.330443003207 2.744834928239 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 1.134476278138 1.330443003207 2.744834928239 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 1.134476278138 1.330443003207 2.744834928239 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 1.134353575614 -1.330187456964 2.744936973450 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 C11 Shell 38 SP 3 bf 126 - 129 1.134353575614 -1.330187456964 2.744936973450 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 C11 Shell 39 SP 1 bf 130 - 133 1.134353575614 -1.330187456964 2.744936973450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 1.134353575614 -1.330187456964 2.744936973450 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 140 - 140 1.871800361833 -2.563757176869 0.550004952294 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 42 SP 3 bf 141 - 144 1.871800361833 -2.563757176869 0.550004952294 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 43 SP 1 bf 145 - 148 1.871800361833 -2.563757176869 0.550004952294 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 149 - 154 1.871800361833 -2.563757176869 0.550004952294 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 155 - 155 3.932552325013 -1.457632340713 -1.085004995140 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 46 SP 3 bf 156 - 159 3.932552325013 -1.457632340713 -1.085004995140 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 47 SP 1 bf 160 - 163 3.932552325013 -1.457632340713 -1.085004995140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 164 - 169 3.932552325013 -1.457632340713 -1.085004995140 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 170 - 170 5.772336599906 2.148424413951 -0.345301936040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 171 - 171 5.772336599906 2.148424413951 -0.345301936040 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 1.580413692003 4.592218044692 0.356888169596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 1.580413692003 4.592218044692 0.356888169596 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.580056981395 -4.592172214593 0.357230210027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.580056981395 -4.592172214593 0.357230210027 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 3.814478492313 -2.186734041962 -3.039558183014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 3.814478492313 -2.186734041962 -3.039558183014 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.261704553842 -2.360785550861 4.290303982318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.261704553842 -2.360785550861 4.290303982318 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.261944318918 2.361235653839 4.290143355597 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.261944318918 2.361235653839 4.290143355597 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.557822411634 -2.672705676024 -3.187204375502 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.557822411634 -2.672705676024 -3.187204375502 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -0.557881253676 2.672817438125 -3.187128786457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -0.557881253676 2.672817438125 -3.187128786457 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.772272558639 -2.148442425912 -0.344495022981 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.772272558639 -2.148442425912 -0.344495022981 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.814043642180 2.186061993896 -3.040002268655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.814043642180 2.186061993896 -3.040002268655 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6058977213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.485115656 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-01 2.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.53D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.49D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.46D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.08D-15 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16390 -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 -0.83719 -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 -0.44311 -0.42537 -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 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 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 -- 0.58340 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06450 1.08626 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22466 1.23178 1.24549 1.29741 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43126 1.44012 1.46360 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58076 1.63309 Alpha virt. eigenvalues -- 1.65283 1.65741 1.71051 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85416 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97111 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01701 2.02782 2.02907 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12024 2.15210 2.17239 2.19874 2.24161 Alpha virt. eigenvalues -- 2.24889 2.28816 2.29747 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51505 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 2.85337 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01600 4.11849 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39000 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00000 0.00002 0.99308 0.00003 0.00000 2 2S 0.00005 0.00027 0.04856 -0.00063 0.00000 3 2PX 0.00003 0.00018 0.00075 0.00005 0.00000 4 2PY 0.00039 -0.00007 0.00000 0.00000 -0.00012 5 2PZ -0.00003 -0.00018 -0.00055 -0.00008 0.00000 6 3S -0.00050 -0.00269 -0.01419 0.00283 0.00000 7 3PX -0.00011 -0.00057 -0.00099 0.00136 0.00000 8 3PY -0.00106 0.00020 0.00000 0.00000 -0.00018 9 3PZ 0.00011 0.00058 0.00022 -0.00067 0.00000 10 4XX 0.00003 0.00013 -0.00869 0.00008 0.00000 11 4YY 0.00008 0.00042 -0.00878 -0.00001 0.00000 12 4ZZ 0.00002 0.00012 -0.00871 -0.00005 0.00000 13 4XY 0.00017 -0.00003 0.00000 0.00000 0.00000 14 4XZ -0.00002 -0.00011 0.00003 -0.00022 0.00000 15 4YZ -0.00017 0.00003 0.00000 0.00000 -0.00002 16 2 C 1S 0.00001 0.00000 -0.00015 0.70206 0.70247 17 2S 0.00016 0.00020 -0.00042 0.03470 0.03582 18 2PX -0.00025 -0.00012 -0.00001 -0.00032 -0.00027 19 2PY 0.00011 0.00011 0.00014 0.00022 -0.00013 20 2PZ 0.00016 0.00007 0.00000 0.00053 0.00063 21 3S -0.00181 -0.00106 0.00097 -0.00806 -0.02101 22 3PX 0.00118 0.00026 -0.00072 -0.00015 0.00040 23 3PY -0.00059 -0.00044 -0.00052 -0.00078 0.00507 24 3PZ -0.00082 -0.00010 0.00075 -0.00103 -0.00366 25 4XX 0.00013 0.00005 0.00007 -0.00633 -0.00605 26 4YY 0.00014 -0.00003 -0.00004 -0.00637 -0.00572 27 4ZZ 0.00006 0.00000 -0.00006 -0.00633 -0.00600 28 4XY -0.00007 -0.00007 0.00004 -0.00007 0.00005 29 4XZ -0.00007 -0.00003 -0.00015 -0.00017 -0.00015 30 4YZ 0.00004 0.00006 0.00001 -0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00015 0.70211 -0.70242 32 2S -0.00008 0.00024 -0.00042 0.03470 -0.03582 33 2PX 0.00019 -0.00020 -0.00001 -0.00032 0.00027 34 2PY 0.00007 -0.00014 -0.00014 -0.00022 -0.00013 35 2PZ -0.00012 0.00013 0.00000 0.00053 -0.00063 36 3S 0.00130 -0.00165 0.00097 -0.00806 0.02101 37 3PX -0.00101 0.00067 -0.00072 -0.00015 -0.00040 38 3PY -0.00039 0.00062 0.00052 0.00078 0.00507 39 3PZ 0.00073 -0.00039 0.00075 -0.00104 0.00366 40 4XX -0.00011 0.00009 0.00007 -0.00634 0.00605 41 4YY -0.00014 0.00002 -0.00004 -0.00637 0.00572 42 4ZZ -0.00006 0.00003 -0.00006 -0.00633 0.00600 43 4XY -0.00004 0.00009 -0.00004 0.00007 0.00005 44 4XZ 0.00006 -0.00005 -0.00015 -0.00017 0.00015 45 4YZ 0.00002 -0.00007 -0.00001 0.00011 -0.00003 46 4 H 1S 0.00003 0.00016 -0.00019 -0.00008 0.00000 47 2S 0.00002 0.00008 0.00242 0.00011 0.00000 48 5 H 1S 0.00003 0.00015 -0.00007 -0.00013 0.00000 49 2S 0.00000 0.00003 0.00284 -0.00028 0.00000 50 6 O 1S -0.56017 0.81957 -0.00008 -0.00004 0.00015 51 2S -0.01447 0.02127 -0.00008 0.00002 0.00046 52 2PX -0.00014 0.00020 0.00008 -0.00008 0.00005 53 2PY -0.00050 0.00070 0.00000 0.00003 0.00004 54 2PZ 0.00006 -0.00007 -0.00006 0.00007 -0.00001 55 3S -0.00747 0.01066 0.00171 0.00047 -0.00429 56 3PX -0.00030 0.00025 -0.00059 0.00046 -0.00080 57 3PY -0.00013 0.00037 -0.00011 -0.00060 -0.00050 58 3PZ 0.00009 -0.00011 0.00043 -0.00024 0.00001 59 4XX 0.00464 -0.00675 -0.00019 -0.00020 0.00042 60 4YY 0.00464 -0.00684 -0.00051 -0.00005 0.00042 61 4ZZ 0.00464 -0.00675 -0.00007 -0.00008 0.00036 62 4XY -0.00001 0.00000 0.00017 -0.00008 0.00015 63 4XZ 0.00000 0.00004 0.00017 0.00028 -0.00034 64 4YZ 0.00001 -0.00001 -0.00018 0.00005 -0.00012 65 7 O 1S 0.81957 0.56018 -0.00008 -0.00004 -0.00015 66 2S 0.02121 0.01457 -0.00008 0.00002 -0.00046 67 2PX 0.00020 0.00013 0.00008 -0.00008 -0.00005 68 2PY -0.00072 -0.00047 0.00000 -0.00003 0.00004 69 2PZ -0.00008 -0.00004 -0.00006 0.00007 0.00001 70 3S 0.01083 0.00722 0.00171 0.00046 0.00429 71 3PX 0.00037 0.00013 -0.00059 0.00046 0.00080 72 3PY -0.00026 -0.00030 0.00011 0.00060 -0.00050 73 3PZ -0.00013 -0.00007 0.00043 -0.00024 -0.00001 74 4XX -0.00677 -0.00461 -0.00019 -0.00020 -0.00042 75 4YY -0.00680 -0.00469 -0.00051 -0.00005 -0.00042 76 4ZZ -0.00677 -0.00460 -0.00007 -0.00008 -0.00036 77 4XY -0.00001 0.00000 -0.00017 0.00008 0.00015 78 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 79 4YZ 0.00001 0.00001 0.00018 -0.00005 -0.00012 80 8 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00004 81 2S 0.00013 0.00005 -0.00005 -0.00012 -0.00011 82 2PX -0.00001 0.00000 0.00001 0.00014 0.00013 83 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 84 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 85 3S -0.00095 -0.00032 0.00014 0.00028 -0.00031 86 3PX 0.00050 0.00014 -0.00023 -0.00037 -0.00039 87 3PY 0.00011 -0.00010 -0.00017 0.00004 0.00019 88 3PZ -0.00011 -0.00006 0.00008 -0.00035 -0.00053 89 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 90 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 91 4ZZ 0.00002 0.00002 -0.00001 -0.00003 -0.00003 92 4XY 0.00000 0.00001 0.00001 -0.00003 0.00001 93 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 94 4YZ -0.00001 0.00000 -0.00001 0.00002 0.00006 95 9 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 96 2S -0.00010 -0.00004 0.00017 -0.00048 -0.00101 97 2PX -0.00005 -0.00004 -0.00002 0.00004 -0.00003 98 2PY -0.00001 0.00000 -0.00004 0.00005 0.00009 99 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 100 3S 0.00091 0.00025 -0.00123 0.00201 0.00438 101 3PX 0.00016 0.00021 0.00029 -0.00110 -0.00154 102 3PY -0.00036 -0.00005 0.00060 -0.00031 -0.00116 103 3PZ -0.00022 -0.00025 -0.00042 -0.00013 0.00011 104 4XX 0.00004 0.00001 0.00004 -0.00004 -0.00007 105 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 106 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 107 4XY -0.00001 -0.00002 -0.00004 0.00010 0.00017 108 4XZ -0.00001 0.00000 0.00003 0.00010 0.00014 109 4YZ 0.00002 0.00002 0.00001 0.00001 0.00004 110 10 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 111 2S 0.00008 -0.00002 -0.00013 -0.00024 -0.00048 112 2PX -0.00006 -0.00002 0.00009 0.00004 0.00000 113 2PY 0.00002 0.00002 0.00002 0.00005 -0.00004 114 2PZ -0.00003 -0.00002 -0.00001 0.00016 0.00016 115 3S -0.00090 0.00021 0.00131 -0.00004 0.00142 116 3PX 0.00006 -0.00001 -0.00006 -0.00006 -0.00032 117 3PY 0.00028 -0.00004 0.00025 -0.00031 -0.00161 118 3PZ 0.00030 -0.00004 -0.00036 -0.00015 0.00004 119 4XX 0.00008 0.00001 -0.00011 -0.00013 -0.00018 120 4YY 0.00006 0.00002 -0.00006 -0.00013 -0.00015 121 4ZZ 0.00004 0.00001 -0.00004 -0.00011 -0.00011 122 4XY -0.00002 0.00001 -0.00002 0.00006 0.00008 123 4XZ 0.00002 0.00001 -0.00002 0.00006 0.00005 124 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 125 11 C 1S -0.00003 0.00001 -0.00006 -0.00014 0.00016 126 2S -0.00008 0.00001 -0.00013 -0.00024 0.00048 127 2PX 0.00005 -0.00004 0.00009 0.00004 0.00000 128 2PY 0.00001 -0.00002 -0.00002 -0.00005 -0.00004 129 2PZ 0.00002 -0.00003 -0.00001 0.00016 -0.00016 130 3S 0.00091 -0.00013 0.00131 -0.00004 -0.00142 131 3PX -0.00006 0.00001 -0.00006 -0.00006 0.00032 132 3PY 0.00028 -0.00006 -0.00025 0.00031 -0.00161 133 3PZ -0.00029 0.00008 -0.00036 -0.00015 -0.00004 134 4XX -0.00007 0.00004 -0.00011 -0.00013 0.00018 135 4YY -0.00005 0.00004 -0.00006 -0.00013 0.00015 136 4ZZ -0.00004 0.00002 -0.00004 -0.00011 0.00011 137 4XY -0.00002 0.00000 0.00002 -0.00006 0.00008 138 4XZ -0.00001 0.00002 -0.00002 0.00006 -0.00005 139 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 140 12 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 141 2S 0.00007 -0.00007 0.00017 -0.00048 0.00101 142 2PX 0.00003 -0.00006 -0.00002 0.00004 0.00003 143 2PY -0.00001 0.00000 0.00004 -0.00005 0.00009 144 2PZ -0.00001 0.00002 0.00000 -0.00004 0.00014 145 3S -0.00076 0.00057 -0.00123 0.00201 -0.00438 146 3PX -0.00008 0.00025 0.00029 -0.00110 0.00154 147 3PY -0.00032 0.00018 -0.00060 0.00031 -0.00116 148 3PZ 0.00012 -0.00032 -0.00042 -0.00013 -0.00011 149 4XX -0.00004 0.00003 0.00004 -0.00004 0.00007 150 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 151 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 152 4XY -0.00001 0.00002 0.00004 -0.00010 0.00017 153 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 154 4YZ 0.00001 -0.00002 -0.00001 -0.00001 0.00004 155 13 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 156 2S -0.00010 0.00010 -0.00005 -0.00012 0.00011 157 2PX 0.00001 0.00000 0.00001 0.00014 -0.00013 158 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 159 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 160 3S 0.00077 -0.00064 0.00014 0.00028 0.00031 161 3PX -0.00041 0.00031 -0.00023 -0.00036 0.00039 162 3PY 0.00014 0.00006 0.00017 -0.00004 0.00019 163 3PZ 0.00008 -0.00010 0.00008 -0.00035 0.00053 164 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 165 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 166 4ZZ -0.00002 0.00002 -0.00001 -0.00003 0.00003 167 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00001 168 4XZ -0.00002 0.00002 -0.00002 0.00002 -0.00001 169 4YZ 0.00000 0.00001 0.00001 -0.00002 0.00006 170 14 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 171 2S -0.00010 -0.00002 0.00008 0.00039 0.00043 172 15 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 173 2S 0.00005 -0.00001 -0.00016 -0.00016 -0.00019 174 16 H 1S -0.00001 0.00001 0.00001 -0.00010 0.00014 175 2S -0.00005 0.00001 -0.00016 -0.00016 0.00019 176 17 H 1S -0.00005 0.00005 -0.00002 -0.00005 0.00005 177 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 178 18 H 1S -0.00003 0.00002 -0.00003 0.00008 0.00000 179 2S 0.00003 -0.00001 -0.00023 -0.00002 -0.00006 180 19 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 181 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 182 20 H 1S -0.00001 0.00012 0.00006 -0.00022 0.00011 183 2S 0.00005 0.00014 0.00034 0.00161 -0.00052 184 21 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 185 2S 0.00001 0.00015 0.00034 0.00161 0.00052 186 22 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 187 2S 0.00009 -0.00005 0.00008 0.00039 -0.00043 188 23 H 1S 0.00007 0.00002 -0.00002 -0.00005 -0.00005 189 2S -0.00003 -0.00001 0.00006 -0.00037 -0.00027 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 0.00002 0.00000 -0.00002 0.00000 -0.00002 2 2S 0.00015 0.00000 -0.00014 0.00000 -0.00020 3 2PX 0.00009 0.00000 -0.00006 0.00000 -0.00021 4 2PY 0.00000 0.00009 0.00000 0.00006 0.00000 5 2PZ 0.00007 0.00000 0.00000 0.00000 -0.00015 6 3S -0.00078 -0.00002 0.00054 0.00000 0.00133 7 3PX -0.00066 -0.00001 0.00033 0.00000 0.00158 8 3PY 0.00000 -0.00022 0.00000 -0.00017 0.00000 9 3PZ -0.00036 -0.00001 0.00009 0.00000 0.00006 10 4XX 0.00005 0.00000 -0.00004 0.00000 -0.00015 11 4YY 0.00004 0.00000 -0.00002 0.00000 0.00001 12 4ZZ 0.00006 0.00000 -0.00006 0.00000 -0.00003 13 4XY 0.00000 0.00004 0.00000 0.00001 0.00000 14 4XZ 0.00002 0.00000 -0.00001 0.00000 -0.00009 15 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 16 2 C 1S -0.00013 -0.00026 0.00009 -0.00009 0.00000 17 2S -0.00057 -0.00139 0.00026 -0.00049 -0.00025 18 2PX -0.00005 -0.00007 -0.00009 0.00006 -0.00007 19 2PY 0.00005 -0.00010 -0.00007 0.00002 0.00015 20 2PZ 0.00000 -0.00001 0.00002 -0.00007 -0.00017 21 3S 0.00244 0.00951 -0.00128 0.00424 0.00072 22 3PX 0.00067 0.00113 0.00041 -0.00163 -0.00027 23 3PY 0.00065 -0.00138 -0.00026 -0.00126 -0.00037 24 3PZ 0.00053 0.00326 -0.00087 0.00290 0.00082 25 4XX -0.00005 0.00001 -0.00007 0.00009 -0.00014 26 4YY -0.00015 -0.00025 0.00002 0.00001 -0.00014 27 4ZZ -0.00017 -0.00020 -0.00004 0.00001 -0.00011 28 4XY 0.00006 -0.00002 0.00001 0.00002 -0.00004 29 4XZ 0.00010 0.00010 -0.00001 -0.00003 -0.00002 30 4YZ 0.00004 -0.00003 -0.00008 0.00004 0.00005 31 3 C 1S -0.00014 0.00025 0.00009 0.00009 0.00000 32 2S -0.00063 0.00137 0.00026 0.00049 -0.00025 33 2PX -0.00005 0.00007 -0.00009 -0.00006 -0.00007 34 2PY -0.00004 -0.00010 0.00007 0.00002 -0.00015 35 2PZ 0.00000 0.00001 0.00002 0.00007 -0.00017 36 3S 0.00286 -0.00939 -0.00125 -0.00425 0.00070 37 3PX 0.00072 -0.00110 0.00040 0.00163 -0.00027 38 3PY -0.00059 -0.00141 0.00027 -0.00126 0.00036 39 3PZ 0.00068 -0.00323 -0.00085 -0.00290 0.00081 40 4XX -0.00005 -0.00001 -0.00007 -0.00009 -0.00014 41 4YY -0.00016 0.00024 0.00002 -0.00001 -0.00014 42 4ZZ -0.00018 0.00019 -0.00004 -0.00001 -0.00011 43 4XY -0.00006 -0.00002 -0.00001 0.00002 0.00004 44 4XZ 0.00011 -0.00009 0.00000 0.00003 -0.00002 45 4YZ -0.00004 -0.00003 0.00008 0.00004 -0.00005 46 4 H 1S -0.00004 0.00000 0.00001 0.00000 0.00008 47 2S -0.00028 -0.00001 0.00011 0.00000 0.00064 48 5 H 1S 0.00011 0.00000 -0.00005 0.00000 -0.00033 49 2S 0.00036 0.00001 -0.00015 0.00000 0.00006 50 6 O 1S 0.00001 -0.00007 -0.00005 -0.00009 0.00006 51 2S 0.00003 -0.00036 -0.00023 -0.00044 0.00033 52 2PX 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 53 2PY 0.00001 -0.00001 -0.00001 -0.00001 0.00004 54 2PZ -0.00003 0.00000 0.00003 0.00002 -0.00003 55 3S -0.00033 0.00250 0.00125 0.00287 -0.00198 56 3PX -0.00028 0.00111 0.00046 0.00097 -0.00018 57 3PY 0.00008 0.00040 0.00014 0.00039 -0.00073 58 3PZ 0.00023 -0.00019 -0.00030 -0.00038 -0.00007 59 4XX -0.00001 -0.00004 -0.00009 -0.00014 0.00019 60 4YY 0.00000 -0.00018 -0.00012 -0.00026 0.00003 61 4ZZ 0.00005 -0.00023 -0.00016 -0.00026 0.00019 62 4XY 0.00000 0.00005 0.00004 0.00007 -0.00004 63 4XZ 0.00002 -0.00002 -0.00004 -0.00003 0.00003 64 4YZ -0.00002 0.00002 -0.00001 -0.00002 -0.00004 65 7 O 1S 0.00000 0.00007 -0.00005 0.00009 0.00006 66 2S 0.00002 0.00036 -0.00023 0.00044 0.00033 67 2PX 0.00000 0.00002 -0.00002 0.00003 -0.00002 68 2PY -0.00001 -0.00001 0.00001 -0.00001 -0.00004 69 2PZ -0.00003 0.00000 0.00003 -0.00002 -0.00003 70 3S -0.00022 -0.00251 0.00126 -0.00287 -0.00198 71 3PX -0.00023 -0.00112 0.00047 -0.00096 -0.00018 72 3PY -0.00009 0.00040 -0.00014 0.00039 0.00074 73 3PZ 0.00022 0.00020 -0.00031 0.00038 -0.00007 74 4XX -0.00002 0.00004 -0.00009 0.00014 0.00019 75 4YY -0.00001 0.00018 -0.00013 0.00026 0.00003 76 4ZZ 0.00004 0.00023 -0.00016 0.00026 0.00019 77 4XY 0.00000 0.00005 -0.00004 0.00007 0.00004 78 4XZ 0.00002 0.00002 -0.00004 0.00003 0.00003 79 4YZ 0.00002 0.00002 0.00001 -0.00002 0.00004 80 8 C 1S 0.32249 0.20426 0.62297 -0.67265 0.00021 81 2S 0.01598 0.00988 0.03139 -0.03471 -0.00019 82 2PX -0.00002 -0.00024 -0.00013 0.00007 -0.00001 83 2PY 0.00001 -0.00011 0.00001 0.00004 0.00004 84 2PZ -0.00005 0.00003 0.00004 0.00000 -0.00012 85 3S -0.00206 0.00379 -0.01070 0.02246 0.00061 86 3PX -0.00062 -0.00220 0.00121 -0.00248 -0.00008 87 3PY -0.00013 -0.00028 -0.00113 -0.00323 0.00008 88 3PZ 0.00050 0.00255 -0.00072 0.00168 0.00048 89 4XX -0.00307 -0.00187 -0.00558 0.00581 -0.00004 90 4YY -0.00318 -0.00189 -0.00584 0.00567 -0.00006 91 4ZZ -0.00307 -0.00192 -0.00553 0.00576 -0.00005 92 4XY 0.00015 0.00013 -0.00003 0.00009 -0.00001 93 4XZ 0.00009 0.00008 0.00002 -0.00006 -0.00006 94 4YZ -0.00010 -0.00011 0.00004 -0.00006 0.00001 95 9 C 1S 0.60658 0.68736 -0.32754 0.19663 -0.01149 96 2S 0.03044 0.03610 -0.01663 0.01059 -0.00077 97 2PX -0.00011 -0.00010 -0.00005 -0.00009 0.00002 98 2PY -0.00009 -0.00056 0.00015 -0.00021 0.00007 99 2PZ -0.00004 -0.00023 0.00011 -0.00002 -0.00022 100 3S -0.01023 -0.02257 0.00851 -0.01136 0.00264 101 3PX 0.00094 0.00063 0.00099 -0.00132 -0.00056 102 3PY 0.00075 0.00675 -0.00107 0.00373 -0.00059 103 3PZ -0.00037 -0.00076 -0.00118 0.00097 0.00140 104 4XX -0.00567 -0.00595 0.00281 -0.00146 0.00003 105 4YY -0.00536 -0.00571 0.00282 -0.00147 0.00010 106 4ZZ -0.00550 -0.00578 0.00275 -0.00149 -0.00009 107 4XY -0.00002 -0.00005 0.00005 -0.00005 -0.00001 108 4XZ -0.00010 0.00001 0.00014 -0.00009 0.00004 109 4YZ -0.00011 -0.00006 0.00000 0.00005 0.00003 110 10 C 1S 0.00958 0.01074 -0.00550 0.00333 0.70332 111 2S 0.00006 0.00019 -0.00029 0.00030 0.03509 112 2PX -0.00010 -0.00009 -0.00003 0.00001 -0.00016 113 2PY -0.00003 -0.00014 0.00010 0.00001 0.00011 114 2PZ 0.00016 0.00000 0.00002 -0.00013 -0.00030 115 3S 0.00319 0.00999 -0.00105 0.00290 -0.00832 116 3PX 0.00048 0.00239 -0.00010 0.00078 0.00012 117 3PY 0.00053 -0.00015 -0.00019 -0.00032 -0.00067 118 3PZ -0.00144 -0.00542 0.00030 -0.00118 0.00129 119 4XX -0.00023 -0.00016 0.00003 0.00002 -0.00663 120 4YY -0.00017 -0.00024 0.00006 0.00000 -0.00671 121 4ZZ -0.00022 -0.00019 0.00006 -0.00001 -0.00655 122 4XY -0.00006 -0.00008 0.00001 0.00003 -0.00001 123 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 124 4YZ 0.00011 0.00010 -0.00013 0.00004 0.00001 125 11 C 1S 0.01004 -0.01032 -0.00547 -0.00334 0.70039 126 2S 0.00007 -0.00019 -0.00029 -0.00030 0.03494 127 2PX -0.00011 0.00009 -0.00003 -0.00001 -0.00016 128 2PY 0.00004 -0.00013 -0.00010 0.00001 -0.00011 129 2PZ 0.00016 0.00001 0.00002 0.00013 -0.00029 130 3S 0.00362 -0.00984 -0.00103 -0.00291 -0.00824 131 3PX 0.00058 -0.00236 -0.00009 -0.00077 0.00012 132 3PY -0.00053 -0.00017 0.00019 -0.00032 0.00068 133 3PZ -0.00168 0.00535 0.00028 0.00118 0.00127 134 4XX -0.00024 0.00015 0.00003 -0.00002 -0.00661 135 4YY -0.00018 0.00024 0.00006 0.00000 -0.00668 136 4ZZ -0.00023 0.00018 0.00006 0.00001 -0.00653 137 4XY 0.00006 -0.00008 -0.00001 0.00003 0.00001 138 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 139 4YZ -0.00012 0.00010 0.00013 0.00004 -0.00001 140 12 C 1S 0.63612 -0.66081 -0.32568 -0.19740 -0.01144 141 2S 0.03200 -0.03476 -0.01653 -0.01063 -0.00076 142 2PX -0.00011 0.00009 -0.00005 0.00009 0.00002 143 2PY 0.00011 -0.00055 -0.00014 -0.00022 -0.00007 144 2PZ -0.00005 0.00023 0.00011 0.00002 -0.00022 145 3S -0.01122 0.02211 0.00843 0.01139 0.00263 146 3PX 0.00096 -0.00059 0.00099 0.00133 -0.00056 147 3PY -0.00104 0.00671 0.00104 0.00373 0.00058 148 3PZ -0.00041 0.00074 -0.00118 -0.00097 0.00140 149 4XX -0.00593 0.00570 0.00279 0.00147 0.00003 150 4YY -0.00561 0.00548 0.00281 0.00148 0.00010 151 4ZZ -0.00575 0.00554 0.00274 0.00150 -0.00009 152 4XY 0.00002 -0.00005 -0.00005 -0.00005 0.00000 153 4XZ -0.00010 -0.00001 0.00014 0.00009 0.00004 154 4YZ 0.00011 -0.00006 0.00000 0.00005 -0.00003 155 13 C 1S 0.33028 -0.18917 0.62020 0.67584 0.00021 156 2S 0.01636 -0.00913 0.03125 0.03487 -0.00019 157 2PX -0.00003 0.00024 -0.00013 -0.00007 -0.00001 158 2PY 0.00000 -0.00011 -0.00001 0.00004 -0.00004 159 2PZ -0.00004 -0.00004 0.00004 0.00000 -0.00012 160 3S -0.00187 -0.00389 -0.01059 -0.02251 0.00061 161 3PX -0.00072 0.00217 0.00119 0.00249 -0.00008 162 3PY 0.00014 -0.00027 0.00114 -0.00323 -0.00008 163 3PZ 0.00061 -0.00253 -0.00071 -0.00168 0.00048 164 4XX -0.00314 0.00173 -0.00555 -0.00584 -0.00004 165 4YY -0.00325 0.00175 -0.00581 -0.00570 -0.00006 166 4ZZ -0.00315 0.00178 -0.00550 -0.00579 -0.00005 167 4XY -0.00015 0.00013 0.00003 0.00009 0.00001 168 4XZ 0.00009 -0.00008 0.00002 0.00006 -0.00006 169 4YZ 0.00010 -0.00010 -0.00004 -0.00006 -0.00001 170 14 H 1S -0.00014 -0.00031 -0.00002 -0.00034 -0.00006 171 2S 0.00088 0.00053 0.00152 -0.00173 -0.00018 172 15 H 1S -0.00011 -0.00014 -0.00006 0.00001 -0.00004 173 2S 0.00161 0.00026 -0.00067 -0.00013 0.00004 174 16 H 1S -0.00012 0.00014 -0.00006 -0.00001 -0.00004 175 2S 0.00162 -0.00019 -0.00067 0.00013 0.00003 176 17 H 1S -0.00011 0.00012 -0.00002 0.00036 0.00000 177 2S 0.00088 -0.00081 0.00171 0.00188 0.00027 178 18 H 1S -0.00009 -0.00005 0.00005 -0.00002 -0.00027 179 2S 0.00035 -0.00107 0.00009 -0.00016 0.00134 180 19 H 1S -0.00009 0.00005 0.00005 0.00002 -0.00027 181 2S 0.00030 0.00108 0.00009 0.00016 0.00134 182 20 H 1S -0.00014 0.00027 0.00003 -0.00014 0.00006 183 2S -0.00050 -0.00009 -0.00030 -0.00101 0.00039 184 21 H 1S -0.00013 -0.00027 0.00003 0.00014 0.00006 185 2S -0.00050 0.00007 -0.00031 0.00101 0.00039 186 22 H 1S -0.00015 0.00031 -0.00003 0.00034 -0.00006 187 2S 0.00090 -0.00049 0.00151 0.00174 -0.00018 188 23 H 1S -0.00010 -0.00012 -0.00002 -0.00036 0.00000 189 2S 0.00085 0.00085 0.00171 -0.00187 0.00027 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 1 1 C 1S 0.00000 -0.07988 0.00000 0.02196 0.11112 2 2S 0.00000 0.15525 0.00000 -0.04501 -0.23246 3 2PX 0.00000 0.06176 0.00000 -0.00341 0.00632 4 2PY 0.00006 0.00000 -0.11870 0.00000 0.00000 5 2PZ 0.00000 -0.05192 0.00000 0.00897 -0.00002 6 3S 0.00000 0.02989 0.00000 -0.02630 -0.16735 7 3PX 0.00000 -0.01000 0.00000 0.00120 0.00993 8 3PY -0.00001 0.00000 -0.00758 0.00000 0.00000 9 3PZ 0.00000 0.01081 0.00000 0.00016 -0.00722 10 4XX 0.00000 0.00037 0.00000 0.00139 0.00445 11 4YY 0.00000 0.00682 0.00000 -0.00146 -0.00267 12 4ZZ 0.00000 -0.00282 0.00000 0.00069 0.00304 13 4XY 0.00001 0.00000 -0.01747 0.00000 0.00000 14 4XZ 0.00000 -0.00829 0.00000 0.00053 -0.00389 15 4YZ 0.00004 0.00000 0.01517 0.00000 0.00000 16 2 C 1S 0.00006 -0.05743 0.04431 -0.03169 -0.12314 17 2S 0.00052 0.10755 -0.08896 0.06283 0.24774 18 2PX -0.00001 -0.06129 0.06200 0.02212 -0.01256 19 2PY 0.00003 -0.00920 -0.04486 -0.01630 -0.06826 20 2PZ 0.00023 0.03820 -0.03871 0.00384 -0.01610 21 3S -0.00406 0.03822 0.01246 0.04074 0.18013 22 3PX 0.00115 0.00439 -0.02156 0.00502 0.00711 23 3PY 0.00209 0.00009 -0.02016 -0.00294 -0.00918 24 3PZ -0.00227 -0.00358 0.02659 0.00092 -0.00680 25 4XX 0.00012 0.00486 -0.00752 -0.00209 -0.00923 26 4YY 0.00011 -0.00086 0.00789 0.00163 0.00708 27 4ZZ 0.00015 -0.00250 -0.00020 -0.00119 -0.00869 28 4XY 0.00004 -0.00222 0.00624 0.00032 0.00028 29 4XZ 0.00006 -0.01023 0.01045 0.00113 -0.00429 30 4YZ 0.00004 0.00061 -0.00294 -0.00116 -0.00268 31 3 C 1S -0.00006 -0.05743 -0.04431 -0.03170 -0.12314 32 2S -0.00052 0.10755 0.08896 0.06283 0.24773 33 2PX 0.00001 -0.06129 -0.06200 0.02212 -0.01256 34 2PY 0.00003 0.00920 -0.04486 0.01630 0.06826 35 2PZ -0.00023 0.03820 0.03871 0.00384 -0.01610 36 3S 0.00406 0.03822 -0.01246 0.04074 0.18013 37 3PX -0.00116 0.00438 0.02156 0.00502 0.00711 38 3PY 0.00210 -0.00009 -0.02015 0.00294 0.00918 39 3PZ 0.00227 -0.00357 -0.02659 0.00092 -0.00680 40 4XX -0.00012 0.00486 0.00752 -0.00209 -0.00923 41 4YY -0.00011 -0.00086 -0.00789 0.00163 0.00708 42 4ZZ -0.00015 -0.00250 0.00020 -0.00119 -0.00869 43 4XY 0.00004 0.00222 0.00624 -0.00032 -0.00028 44 4XZ -0.00006 -0.01023 -0.01045 0.00113 -0.00429 45 4YZ 0.00004 -0.00061 -0.00294 0.00116 0.00268 46 4 H 1S 0.00000 0.02561 0.00000 -0.01233 -0.07354 47 2S 0.00000 0.00167 0.00000 -0.00222 -0.01577 48 5 H 1S 0.00000 0.02596 0.00000 -0.00898 -0.07149 49 2S 0.00000 -0.00139 0.00000 -0.00066 -0.01503 50 6 O 1S -0.00001 -0.13133 -0.15220 0.01324 0.01693 51 2S 0.00002 0.28361 0.33343 -0.02971 -0.03935 52 2PX -0.00008 0.02314 0.03144 0.02311 0.11900 53 2PY -0.00004 0.08285 0.05774 -0.01071 -0.03230 54 2PZ -0.00006 -0.00800 -0.01350 -0.01013 -0.09005 55 3S -0.00096 0.29344 0.36296 -0.03456 -0.04634 56 3PX -0.00027 0.00977 0.02497 0.01004 0.05463 57 3PY -0.00018 0.05276 0.03708 -0.00573 -0.01502 58 3PZ 0.00034 -0.00259 -0.01085 -0.00491 -0.04232 59 4XX -0.00012 -0.00076 0.00101 0.00171 0.00425 60 4YY -0.00008 0.00683 -0.00058 -0.00120 -0.00545 61 4ZZ -0.00006 -0.00564 -0.00501 0.00069 0.00081 62 4XY -0.00002 0.00024 0.00190 0.00235 0.01130 63 4XZ 0.00001 -0.00739 -0.00790 -0.00013 -0.00348 64 4YZ 0.00004 0.00179 0.00030 -0.00131 -0.00886 65 7 O 1S 0.00001 -0.13134 0.15220 0.01324 0.01694 66 2S -0.00002 0.28361 -0.33343 -0.02971 -0.03935 67 2PX 0.00008 0.02314 -0.03144 0.02311 0.11900 68 2PY -0.00004 -0.08285 0.05774 0.01071 0.03230 69 2PZ 0.00006 -0.00800 0.01350 -0.01013 -0.09005 70 3S 0.00095 0.29344 -0.36296 -0.03456 -0.04634 71 3PX 0.00027 0.00977 -0.02497 0.01004 0.05463 72 3PY -0.00017 -0.05276 0.03708 0.00573 0.01502 73 3PZ -0.00034 -0.00259 0.01085 -0.00491 -0.04232 74 4XX 0.00012 -0.00076 -0.00101 0.00171 0.00425 75 4YY 0.00008 0.00683 0.00058 -0.00120 -0.00545 76 4ZZ 0.00006 -0.00564 0.00501 0.00069 0.00081 77 4XY -0.00002 -0.00024 0.00190 -0.00235 -0.01130 78 4XZ -0.00001 -0.00739 0.00790 -0.00013 -0.00348 79 4YZ 0.00004 -0.00179 0.00030 0.00131 0.00886 80 8 C 1S -0.00016 -0.00085 0.00031 -0.08456 0.01851 81 2S 0.00020 0.00333 -0.00361 0.15921 -0.03371 82 2PX -0.00003 -0.00156 0.00103 -0.02865 -0.00379 83 2PY 0.00003 -0.00054 -0.00066 -0.02142 0.00553 84 2PZ 0.00010 0.00008 0.00029 0.02454 -0.01102 85 3S -0.00046 -0.00491 0.01868 0.11170 -0.03624 86 3PX -0.00002 0.00449 -0.01015 -0.00109 0.00070 87 3PY 0.00024 -0.00009 -0.00685 -0.00453 -0.00009 88 3PZ -0.00046 -0.00050 0.00078 0.00214 -0.00311 89 4XX 0.00004 0.00015 -0.00007 -0.00066 0.00097 90 4YY 0.00005 0.00036 -0.00005 0.00163 -0.00026 91 4ZZ 0.00005 0.00028 -0.00026 -0.00070 0.00011 92 4XY 0.00000 0.00014 0.00025 -0.00002 0.00013 93 4XZ 0.00004 0.00009 -0.00021 -0.00268 0.00093 94 4YZ 0.00006 0.00006 -0.00010 0.00012 0.00003 95 9 C 1S 0.01121 -0.00369 0.00443 -0.09083 0.01578 96 2S 0.00049 0.00495 -0.00215 0.16809 -0.03168 97 2PX 0.00004 -0.00353 0.00374 0.01251 -0.01488 98 2PY -0.00006 -0.00138 -0.00038 -0.04686 0.01144 99 2PZ 0.00007 -0.00064 0.00088 0.01571 -0.02442 100 3S -0.00380 0.00913 -0.03131 0.13294 -0.01749 101 3PX 0.00006 0.00097 0.00442 0.00266 -0.00133 102 3PY 0.00125 -0.00377 0.01507 -0.01501 0.00021 103 3PZ -0.00118 -0.00259 -0.00052 -0.00456 -0.00949 104 4XX -0.00010 0.00059 -0.00059 -0.00464 0.00179 105 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 106 4ZZ 0.00015 -0.00018 0.00066 -0.00111 -0.00034 107 4XY 0.00007 0.00016 -0.00034 -0.00211 0.00114 108 4XZ -0.00007 0.00017 -0.00015 -0.00561 0.00295 109 4YZ -0.00006 0.00008 0.00008 -0.00242 0.00232 110 10 C 1S -0.70067 -0.00294 0.00165 -0.08871 0.03708 111 2S -0.03567 0.00415 -0.00296 0.16906 -0.07045 112 2PX 0.00003 -0.00144 0.00133 0.01605 -0.00613 113 2PY 0.00023 -0.00029 -0.00161 -0.02717 0.01551 114 2PZ 0.00036 -0.00254 0.00170 -0.04992 0.00425 115 3S 0.01758 0.00361 0.01367 0.10397 -0.05012 116 3PX 0.00065 -0.00197 0.00431 -0.00108 0.00091 117 3PY -0.00372 -0.00016 -0.00224 -0.00088 0.00415 118 3PZ -0.00320 -0.00006 -0.00852 -0.00060 0.00029 119 4XX 0.00640 0.00005 -0.00048 -0.00768 0.00306 120 4YY 0.00608 -0.00007 0.00037 0.00260 -0.00120 121 4ZZ 0.00630 -0.00005 -0.00004 0.00071 0.00150 122 4XY 0.00003 0.00002 0.00006 -0.00028 0.00039 123 4XZ 0.00014 0.00041 -0.00044 -0.00506 0.00238 124 4YZ 0.00012 -0.00004 0.00021 -0.00003 -0.00040 125 11 C 1S 0.70359 -0.00294 -0.00165 -0.08871 0.03708 126 2S 0.03581 0.00415 0.00296 0.16906 -0.07045 127 2PX -0.00003 -0.00144 -0.00133 0.01605 -0.00613 128 2PY 0.00023 0.00029 -0.00161 0.02716 -0.01551 129 2PZ -0.00036 -0.00254 -0.00170 -0.04992 0.00425 130 3S -0.01761 0.00362 -0.01367 0.10397 -0.05012 131 3PX -0.00065 -0.00197 -0.00431 -0.00108 0.00091 132 3PY -0.00371 0.00017 -0.00224 0.00088 -0.00415 133 3PZ 0.00321 -0.00007 0.00852 -0.00060 0.00029 134 4XX -0.00643 0.00005 0.00048 -0.00768 0.00306 135 4YY -0.00610 -0.00007 -0.00037 0.00260 -0.00120 136 4ZZ -0.00632 -0.00005 0.00004 0.00071 0.00150 137 4XY 0.00003 -0.00002 0.00006 0.00028 -0.00039 138 4XZ -0.00014 0.00041 0.00044 -0.00506 0.00238 139 4YZ 0.00012 0.00004 0.00021 0.00003 0.00040 140 12 C 1S -0.01125 -0.00369 -0.00443 -0.09083 0.01578 141 2S -0.00050 0.00495 0.00215 0.16809 -0.03169 142 2PX -0.00004 -0.00353 -0.00374 0.01251 -0.01488 143 2PY -0.00006 0.00138 -0.00038 0.04686 -0.01144 144 2PZ -0.00007 -0.00065 -0.00088 0.01570 -0.02442 145 3S 0.00381 0.00912 0.03132 0.13294 -0.01750 146 3PX -0.00006 0.00097 -0.00442 0.00266 -0.00133 147 3PY 0.00125 0.00377 0.01507 0.01501 -0.00021 148 3PZ 0.00118 -0.00259 0.00051 -0.00456 -0.00949 149 4XX 0.00010 0.00059 0.00059 -0.00464 0.00179 150 4YY -0.00001 -0.00029 -0.00085 0.00072 -0.00043 151 4ZZ -0.00015 -0.00018 -0.00066 -0.00111 -0.00033 152 4XY 0.00007 -0.00016 -0.00034 0.00211 -0.00114 153 4XZ 0.00007 0.00017 0.00016 -0.00561 0.00295 154 4YZ -0.00006 -0.00008 0.00008 0.00242 -0.00232 155 13 C 1S 0.00016 -0.00085 -0.00031 -0.08456 0.01852 156 2S -0.00020 0.00333 0.00361 0.15921 -0.03372 157 2PX 0.00003 -0.00156 -0.00103 -0.02865 -0.00378 158 2PY 0.00003 0.00054 -0.00066 0.02143 -0.00553 159 2PZ -0.00010 0.00008 -0.00029 0.02454 -0.01102 160 3S 0.00046 -0.00490 -0.01868 0.11171 -0.03625 161 3PX 0.00002 0.00448 0.01015 -0.00109 0.00070 162 3PY 0.00024 0.00010 -0.00685 0.00453 0.00009 163 3PZ 0.00046 -0.00050 -0.00077 0.00214 -0.00312 164 4XX -0.00004 0.00015 0.00007 -0.00066 0.00097 165 4YY -0.00005 0.00036 0.00005 0.00163 -0.00026 166 4ZZ -0.00005 0.00028 0.00026 -0.00070 0.00011 167 4XY 0.00000 -0.00014 0.00025 0.00002 -0.00013 168 4XZ -0.00004 0.00009 0.00021 -0.00268 0.00093 169 4YZ 0.00006 -0.00006 -0.00010 -0.00012 -0.00003 170 14 H 1S 0.00008 0.00019 -0.00012 0.03911 -0.01254 171 2S 0.00012 -0.00148 0.00271 0.00370 -0.00262 172 15 H 1S -0.00002 0.00121 -0.00189 0.03653 -0.00415 173 2S -0.00007 0.00234 -0.00498 0.00554 -0.00043 174 16 H 1S 0.00002 0.00121 0.00189 0.03653 -0.00415 175 2S 0.00007 0.00234 0.00498 0.00554 -0.00043 176 17 H 1S 0.00001 0.00104 0.00151 0.03860 -0.00540 177 2S 0.00028 -0.00005 -0.00018 0.00533 0.00195 178 18 H 1S -0.00026 0.00064 0.00046 0.03299 -0.01901 179 2S 0.00062 0.00020 -0.00139 0.00062 -0.00501 180 19 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01901 181 2S -0.00061 0.00020 0.00139 0.00062 -0.00501 182 20 H 1S 0.00012 0.01414 0.01661 0.01902 0.07070 183 2S 0.00109 -0.00285 -0.00872 0.00448 0.01233 184 21 H 1S -0.00012 0.01414 -0.01661 0.01902 0.07070 185 2S -0.00109 -0.00285 0.00872 0.00448 0.01233 186 22 H 1S -0.00008 0.00019 0.00012 0.03911 -0.01255 187 2S -0.00012 -0.00148 -0.00271 0.00370 -0.00262 188 23 H 1S -0.00001 0.00104 -0.00151 0.03861 -0.00540 189 2S -0.00028 -0.00006 0.00018 0.00533 0.00195 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 -0.01311 0.00000 -0.12950 0.00000 0.00001 2 2S 0.02704 0.00001 0.27383 0.00000 -0.00001 3 2PX -0.00469 0.00000 -0.06927 0.00000 0.00001 4 2PY 0.00000 -0.02459 0.00000 -0.17895 0.08472 5 2PZ -0.00582 0.00000 0.05820 0.00000 0.00000 6 3S 0.02161 0.00001 0.25665 0.00000 -0.00001 7 3PX -0.00237 0.00000 -0.02511 0.00000 0.00000 8 3PY 0.00000 -0.00366 0.00000 -0.04774 0.02285 9 3PZ -0.00029 0.00000 0.02433 0.00000 0.00000 10 4XX -0.00119 0.00000 0.00101 0.00000 0.00000 11 4YY 0.00044 0.00000 -0.01351 0.00000 0.00000 12 4ZZ -0.00045 0.00000 0.00235 0.00000 0.00000 13 4XY 0.00000 -0.00195 0.00000 -0.01222 0.00529 14 4XZ -0.00005 0.00000 0.00742 0.00000 0.00000 15 4YZ 0.00000 0.00245 0.00000 0.01122 -0.00582 16 2 C 1S 0.00788 -0.01808 -0.06630 -0.09269 0.03790 17 2S -0.01550 0.03201 0.13478 0.19116 -0.07556 18 2PX 0.00463 0.01891 0.09372 -0.01224 0.00844 19 2PY 0.00594 0.02244 -0.14822 0.12998 -0.05226 20 2PZ -0.00979 0.00173 -0.06802 -0.03335 0.00091 21 3S -0.01420 0.05258 0.12274 0.18538 -0.09429 22 3PX 0.00315 0.00483 0.02770 0.01285 0.00878 23 3PY 0.00036 -0.00636 -0.02745 0.02763 -0.00639 24 3PZ -0.00365 0.01075 -0.01667 -0.01606 -0.00816 25 4XX 0.00174 -0.00071 -0.01365 -0.00237 0.00167 26 4YY -0.00035 -0.00132 0.00686 -0.00489 0.00206 27 4ZZ -0.00055 -0.00018 -0.00460 -0.00201 -0.00029 28 4XY 0.00026 0.00183 0.00814 -0.00165 0.00135 29 4XZ -0.00015 0.00090 0.00554 -0.00671 0.00252 30 4YZ 0.00008 -0.00053 -0.00645 -0.00632 0.00121 31 3 C 1S 0.00788 0.01808 -0.06630 0.09269 -0.03789 32 2S -0.01551 -0.03202 0.13479 -0.19116 0.07554 33 2PX 0.00462 -0.01891 0.09372 0.01224 -0.00844 34 2PY -0.00594 0.02243 0.14822 0.12997 -0.05228 35 2PZ -0.00979 -0.00173 -0.06802 0.03335 -0.00090 36 3S -0.01421 -0.05258 0.12275 -0.18538 0.09427 37 3PX 0.00315 -0.00483 0.02770 -0.01285 -0.00878 38 3PY -0.00036 -0.00636 0.02745 0.02763 -0.00639 39 3PZ -0.00365 -0.01075 -0.01666 0.01606 0.00816 40 4XX 0.00174 0.00071 -0.01365 0.00237 -0.00167 41 4YY -0.00035 0.00132 0.00686 0.00489 -0.00206 42 4ZZ -0.00055 0.00018 -0.00460 0.00201 0.00029 43 4XY -0.00026 0.00183 -0.00814 -0.00165 0.00135 44 4XZ -0.00015 -0.00090 0.00554 0.00671 -0.00252 45 4YZ -0.00008 -0.00053 0.00645 -0.00632 0.00120 46 4 H 1S 0.01048 0.00000 0.12088 0.00000 -0.00001 47 2S 0.00246 0.00000 0.03935 0.00000 0.00000 48 5 H 1S 0.00416 0.00000 0.11929 0.00000 0.00000 49 2S -0.00162 0.00000 0.03569 0.00000 0.00000 50 6 O 1S -0.00350 -0.01161 0.07012 -0.02669 0.01414 51 2S 0.00731 0.02484 -0.16308 0.06195 -0.03046 52 2PX -0.01769 -0.02078 -0.08185 -0.16450 0.08255 53 2PY 0.00470 0.00889 0.08443 0.04591 -0.02258 54 2PZ 0.00461 0.00724 0.06412 0.13010 -0.05187 55 3S 0.01259 0.03961 -0.21686 0.08256 -0.05540 56 3PX -0.00719 -0.00634 -0.03376 -0.07826 0.03594 57 3PY 0.00314 0.00633 0.04633 0.02004 -0.01264 58 3PZ 0.00075 0.00308 0.02671 0.06358 -0.02143 59 4XX -0.00090 -0.00178 -0.00005 -0.00573 0.00337 60 4YY 0.00045 -0.00016 0.00991 0.00312 -0.00074 61 4ZZ -0.00048 -0.00122 0.00072 -0.00228 0.00165 62 4XY -0.00150 -0.00063 -0.00257 -0.00660 0.00300 63 4XZ -0.00034 0.00008 -0.00063 0.00469 -0.00111 64 4YZ 0.00049 0.00044 0.00298 0.00546 -0.00214 65 7 O 1S -0.00350 0.01161 0.07012 0.02669 -0.01414 66 2S 0.00731 -0.02484 -0.16308 -0.06196 0.03048 67 2PX -0.01769 0.02077 -0.08186 0.16450 -0.08254 68 2PY -0.00470 0.00889 -0.08444 0.04591 -0.02257 69 2PZ 0.00461 -0.00723 0.06412 -0.13010 0.05187 70 3S 0.01259 -0.03961 -0.21685 -0.08256 0.05542 71 3PX -0.00718 0.00634 -0.03377 0.07826 -0.03594 72 3PY -0.00314 0.00633 -0.04633 0.02005 -0.01263 73 3PZ 0.00075 -0.00308 0.02671 -0.06358 0.02143 74 4XX -0.00090 0.00178 -0.00005 0.00573 -0.00337 75 4YY 0.00045 0.00016 0.00991 -0.00312 0.00074 76 4ZZ -0.00048 0.00122 0.00072 0.00228 -0.00165 77 4XY 0.00150 -0.00063 0.00257 -0.00660 0.00300 78 4XZ -0.00034 -0.00008 -0.00063 -0.00469 0.00111 79 4YZ -0.00049 0.00044 -0.00298 0.00546 -0.00214 80 8 C 1S -0.11108 -0.06732 0.01410 -0.02058 -0.09669 81 2S 0.21367 0.13044 -0.02734 0.04302 0.19509 82 2PX 0.01410 -0.03465 -0.02025 -0.00101 0.01591 83 2PY -0.04116 0.06601 0.00623 0.02145 0.09907 84 2PZ -0.01702 0.02929 -0.00556 -0.01892 -0.01437 85 3S 0.18815 0.10650 -0.03259 0.03216 0.19522 86 3PX 0.00266 -0.00148 -0.00843 0.00198 0.00846 87 3PY -0.00643 0.01460 -0.00034 0.00739 0.04105 88 3PZ -0.00655 0.00422 -0.00397 -0.00843 -0.01203 89 4XX -0.00342 0.00307 0.00112 0.00028 0.00158 90 4YY 0.00371 -0.00773 -0.00072 -0.00242 -0.01101 91 4ZZ -0.00247 0.00273 -0.00004 0.00013 0.00307 92 4XY 0.00109 -0.00285 -0.00008 0.00008 0.00197 93 4XZ 0.00290 -0.00353 -0.00016 0.00192 0.00318 94 4YZ -0.00099 0.00234 0.00004 -0.00167 -0.00179 95 9 C 1S 0.01104 -0.12389 -0.00154 0.02188 0.01566 96 2S -0.02084 0.23965 0.00198 -0.04640 -0.03170 97 2PX 0.06236 0.01538 -0.01293 0.01088 0.10249 98 2PY 0.01193 -0.00631 -0.00307 0.00902 0.00171 99 2PZ -0.08717 0.01703 -0.01468 -0.08076 -0.11926 100 3S -0.02214 0.20591 0.00964 -0.03970 -0.03917 101 3PX 0.00925 0.00467 0.00046 0.00244 0.02570 102 3PY 0.00872 -0.00102 -0.00441 -0.00063 0.00182 103 3PZ -0.01460 -0.00514 -0.00539 -0.03028 -0.02562 104 4XX 0.00529 -0.00572 -0.00118 0.00420 0.00584 105 4YY -0.00060 -0.00087 0.00025 -0.00047 -0.00066 106 4ZZ -0.00216 -0.00183 0.00006 -0.00126 -0.00270 107 4XY -0.00503 -0.00279 0.00153 -0.00078 -0.00342 108 4XZ -0.00190 -0.00629 0.00127 0.00258 -0.00356 109 4YZ 0.00747 -0.00263 0.00131 0.00315 0.00504 110 10 C 1S 0.10553 -0.06170 0.01035 0.04827 0.06793 111 2S -0.20461 0.12332 -0.01948 -0.09716 -0.13916 112 2PX 0.01064 0.01774 -0.00486 -0.00428 0.01024 113 2PY 0.04991 0.07448 0.00355 -0.06160 -0.08809 114 2PZ 0.00654 -0.05552 -0.00774 0.01196 0.01801 115 3S -0.15030 0.07043 -0.02024 -0.07895 -0.10256 116 3PX 0.00682 -0.00372 -0.00245 0.00674 0.01058 117 3PY 0.00508 0.02470 -0.00036 -0.01362 -0.03382 118 3PZ -0.00492 0.00771 -0.00078 -0.00897 -0.01494 119 4XX 0.00941 -0.00361 0.00080 0.00266 0.00419 120 4YY -0.00471 -0.00601 -0.00045 0.00454 0.00608 121 4ZZ 0.00314 0.00503 0.00098 -0.00131 -0.00267 122 4XY 0.00103 0.00111 0.00051 0.00034 0.00195 123 4XZ 0.00326 -0.00521 0.00098 0.00349 0.00319 124 4YZ -0.00165 -0.00482 0.00013 -0.00011 0.00027 125 11 C 1S 0.10553 0.06168 0.01034 -0.04827 -0.06794 126 2S -0.20462 -0.12329 -0.01946 0.09716 0.13916 127 2PX 0.01064 -0.01773 -0.00486 0.00427 -0.01025 128 2PY -0.04990 0.07449 -0.00356 -0.06161 -0.08808 129 2PZ 0.00655 0.05551 -0.00774 -0.01196 -0.01800 130 3S -0.15031 -0.07041 -0.02023 0.07895 0.10256 131 3PX 0.00682 0.00372 -0.00245 -0.00674 -0.01059 132 3PY -0.00508 0.02470 0.00036 -0.01362 -0.03382 133 3PZ -0.00492 -0.00771 -0.00078 0.00897 0.01495 134 4XX 0.00941 0.00361 0.00080 -0.00266 -0.00419 135 4YY -0.00471 0.00601 -0.00045 -0.00454 -0.00608 136 4ZZ 0.00314 -0.00503 0.00098 0.00131 0.00267 137 4XY -0.00103 0.00111 -0.00051 0.00034 0.00195 138 4XZ 0.00326 0.00521 0.00098 -0.00349 -0.00319 139 4YZ 0.00165 -0.00482 -0.00013 -0.00011 0.00027 140 12 C 1S 0.01106 0.12389 -0.00154 -0.02188 -0.01566 141 2S -0.02087 -0.23964 0.00199 0.04641 0.03170 142 2PX 0.06235 -0.01539 -0.01294 -0.01088 -0.10250 143 2PY -0.01194 -0.00631 0.00307 0.00902 0.00173 144 2PZ -0.08717 -0.01702 -0.01467 0.08075 0.11926 145 3S -0.02216 -0.20591 0.00965 0.03970 0.03917 146 3PX 0.00925 -0.00468 0.00046 -0.00245 -0.02571 147 3PY -0.00872 -0.00102 0.00441 -0.00063 0.00182 148 3PZ -0.01459 0.00514 -0.00538 0.03028 0.02561 149 4XX 0.00530 0.00572 -0.00118 -0.00420 -0.00584 150 4YY -0.00060 0.00087 0.00025 0.00047 0.00066 151 4ZZ -0.00216 0.00183 0.00006 0.00126 0.00270 152 4XY 0.00503 -0.00279 -0.00153 -0.00078 -0.00342 153 4XZ -0.00190 0.00629 0.00127 -0.00258 0.00356 154 4YZ -0.00747 -0.00263 -0.00131 0.00315 0.00504 155 13 C 1S -0.11107 0.06733 0.01411 0.02058 0.09669 156 2S 0.21365 -0.13047 -0.02736 -0.04302 -0.19509 157 2PX 0.01411 0.03465 -0.02025 0.00100 -0.01592 158 2PY 0.04117 0.06600 -0.00623 0.02145 0.09907 159 2PZ -0.01703 -0.02929 -0.00556 0.01892 0.01435 160 3S 0.18813 -0.10653 -0.03261 -0.03217 -0.19522 161 3PX 0.00266 0.00148 -0.00843 -0.00198 -0.00846 162 3PY 0.00643 0.01460 0.00034 0.00739 0.04105 163 3PZ -0.00656 -0.00422 -0.00397 0.00843 0.01202 164 4XX -0.00342 -0.00307 0.00112 -0.00028 -0.00158 165 4YY 0.00371 0.00773 -0.00071 0.00242 0.01101 166 4ZZ -0.00247 -0.00273 -0.00004 -0.00013 -0.00307 167 4XY -0.00109 -0.00285 0.00008 0.00008 0.00197 168 4XZ 0.00290 0.00353 -0.00016 -0.00192 -0.00318 169 4YZ 0.00099 0.00234 -0.00004 -0.00167 -0.00179 170 14 H 1S 0.06642 0.04251 -0.01692 0.01531 0.09012 171 2S 0.01590 0.00793 -0.00462 0.00610 0.03391 172 15 H 1S -0.00342 0.07740 0.00100 -0.00900 -0.01359 173 2S -0.00311 0.01773 -0.00198 -0.00003 -0.00605 174 16 H 1S -0.00343 -0.07740 0.00101 0.00900 0.01359 175 2S -0.00311 -0.01772 -0.00198 0.00003 0.00605 176 17 H 1S 0.07051 -0.04261 -0.00509 -0.02935 -0.09345 177 2S 0.01619 -0.01033 0.00162 -0.01500 -0.03361 178 18 H 1S -0.05941 -0.03577 -0.00811 0.04633 0.06832 179 2S -0.01145 -0.00166 -0.00218 0.01677 0.02104 180 19 H 1S -0.05941 0.03578 -0.00812 -0.04633 -0.06832 181 2S -0.01144 0.00167 -0.00219 -0.01677 -0.02104 182 20 H 1S 0.00054 -0.02208 0.04587 -0.12540 0.04339 183 2S 0.00315 -0.01247 0.01229 -0.05472 0.01745 184 21 H 1S 0.00054 0.02208 0.04586 0.12541 -0.04339 185 2S 0.00315 0.01247 0.01229 0.05473 -0.01745 186 22 H 1S 0.06641 -0.04252 -0.01692 -0.01531 -0.09011 187 2S 0.01590 -0.00793 -0.00463 -0.00610 -0.03391 188 23 H 1S 0.07052 0.04260 -0.00508 0.02935 0.09345 189 2S 0.01619 0.01032 0.00163 0.01500 0.03361 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 -0.00274 -0.01372 -0.00418 -0.00269 0.00000 2 2S 0.00689 0.03056 0.00819 0.00535 -0.00001 3 2PX -0.01751 -0.17233 0.18737 0.05808 0.00000 4 2PY 0.00000 0.00000 -0.00001 -0.00001 -0.09388 5 2PZ 0.00908 0.06480 0.23447 0.22771 -0.00005 6 3S 0.00802 0.04200 0.00934 0.01713 -0.00001 7 3PX -0.00771 -0.06176 0.07729 0.02622 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.03690 9 3PZ 0.00498 0.01473 0.09334 0.09503 -0.00002 10 4XX -0.00102 -0.00252 -0.00391 -0.00495 0.00000 11 4YY 0.00124 -0.00232 -0.00261 -0.00088 0.00000 12 4ZZ -0.00087 0.00140 0.00632 0.00483 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00378 14 4XZ 0.00201 0.01309 -0.00081 0.00637 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 16 2 C 1S 0.01424 -0.00752 -0.00058 0.00062 0.00021 17 2S -0.03227 0.01494 0.00056 -0.00256 0.00238 18 2PX 0.03176 0.06644 0.01488 0.06688 -0.07014 19 2PY 0.06713 0.21352 -0.00508 0.09025 -0.00502 20 2PZ 0.01057 -0.13988 0.08133 0.02597 0.03215 21 3S -0.01596 0.03244 0.00186 0.00829 -0.00582 22 3PX 0.00835 0.01847 0.01652 0.02942 -0.02367 23 3PY 0.02032 0.06540 0.00048 0.02695 -0.00679 24 3PZ 0.00770 -0.04778 0.03632 0.01621 0.00014 25 4XX 0.00221 -0.00162 -0.00422 -0.00330 0.00270 26 4YY -0.00129 0.00173 -0.00025 -0.00057 -0.00206 27 4ZZ 0.00221 0.00367 0.00424 0.00578 -0.00114 28 4XY -0.00077 -0.00427 0.00020 -0.00602 -0.00764 29 4XZ 0.00176 0.00082 -0.00353 -0.00041 -0.00402 30 4YZ 0.00105 -0.00032 0.00054 -0.00056 0.00346 31 3 C 1S 0.01424 -0.00752 -0.00058 0.00062 -0.00020 32 2S -0.03227 0.01495 0.00056 -0.00256 -0.00240 33 2PX 0.03176 0.06645 0.01488 0.06688 0.07016 34 2PY -0.06713 -0.21352 0.00508 -0.09025 -0.00499 35 2PZ 0.01057 -0.13988 0.08134 0.02596 -0.03213 36 3S -0.01595 0.03244 0.00186 0.00830 0.00580 37 3PX 0.00835 0.01847 0.01652 0.02942 0.02369 38 3PY -0.02032 -0.06541 -0.00048 -0.02695 -0.00678 39 3PZ 0.00770 -0.04779 0.03632 0.01621 -0.00013 40 4XX 0.00221 -0.00162 -0.00422 -0.00330 -0.00270 41 4YY -0.00129 0.00173 -0.00025 -0.00057 0.00206 42 4ZZ 0.00221 0.00367 0.00424 0.00578 0.00114 43 4XY 0.00077 0.00427 -0.00020 0.00602 -0.00764 44 4XZ 0.00176 0.00082 -0.00353 -0.00041 0.00402 45 4YZ -0.00105 0.00032 -0.00054 0.00056 0.00346 46 4 H 1S 0.00834 0.08404 -0.12206 -0.06047 0.00001 47 2S 0.00400 0.05242 -0.07693 -0.03502 0.00000 48 5 H 1S 0.00218 0.03450 0.13882 0.12172 -0.00003 49 2S -0.00302 0.03206 0.08836 0.07174 -0.00002 50 6 O 1S -0.00909 -0.02370 0.00788 -0.01537 0.00295 51 2S 0.02234 0.05359 -0.01824 0.03494 -0.00589 52 2PX -0.00498 -0.03447 0.12101 0.07573 -0.08970 53 2PY -0.03239 -0.16774 0.00886 -0.10480 0.01374 54 2PZ 0.01347 -0.03769 0.12118 0.08965 0.07405 55 3S 0.02507 0.08001 -0.02702 0.05575 -0.01805 56 3PX -0.00597 -0.02331 0.06985 0.04060 -0.04836 57 3PY -0.01912 -0.09918 0.00621 -0.06274 0.00506 58 3PZ 0.00840 -0.01773 0.07187 0.05364 0.03807 59 4XX 0.00178 0.00587 0.00008 0.00377 -0.00003 60 4YY -0.00224 -0.01439 0.00050 -0.00898 0.00144 61 4ZZ 0.00080 0.00654 0.00041 0.00320 0.00046 62 4XY -0.00266 -0.01005 0.00846 0.00177 -0.00392 63 4XZ 0.00017 -0.00429 0.00159 -0.00085 0.00043 64 4YZ 0.00191 0.00204 0.00855 0.00892 0.00299 65 7 O 1S -0.00910 -0.02370 0.00788 -0.01537 -0.00295 66 2S 0.02234 0.05359 -0.01824 0.03494 0.00590 67 2PX -0.00499 -0.03448 0.12101 0.07574 0.08966 68 2PY 0.03239 0.16774 -0.00887 0.10480 0.01372 69 2PZ 0.01347 -0.03768 0.12118 0.08965 -0.07405 70 3S 0.02507 0.08001 -0.02701 0.05576 0.01806 71 3PX -0.00598 -0.02332 0.06986 0.04061 0.04834 72 3PY 0.01912 0.09918 -0.00621 0.06274 0.00505 73 3PZ 0.00840 -0.01773 0.07187 0.05364 -0.03807 74 4XX 0.00178 0.00587 0.00008 0.00377 0.00002 75 4YY -0.00224 -0.01439 0.00050 -0.00898 -0.00144 76 4ZZ 0.00080 0.00654 0.00041 0.00320 -0.00047 77 4XY 0.00266 0.01005 -0.00846 -0.00177 -0.00392 78 4XZ 0.00017 -0.00429 0.00159 -0.00085 -0.00042 79 4YZ -0.00191 -0.00204 -0.00855 -0.00892 0.00299 80 8 C 1S 0.04078 -0.00132 -0.00371 0.00094 -0.04752 81 2S -0.08216 0.00165 0.00771 -0.00124 0.09588 82 2PX -0.08679 0.01022 0.03342 -0.07376 0.09892 83 2PY 0.08148 0.01674 0.04448 -0.08224 0.03685 84 2PZ 0.06085 -0.06234 -0.08605 0.03155 -0.04210 85 3S -0.08331 0.00638 0.01512 -0.00530 0.13169 86 3PX -0.02813 -0.00113 0.01188 -0.02915 0.04121 87 3PY 0.02396 0.00561 0.01903 -0.03288 0.01688 88 3PZ 0.02051 -0.01965 -0.03447 0.01357 -0.01843 89 4XX 0.00420 -0.00095 -0.00010 -0.00091 0.00007 90 4YY -0.00233 0.00000 0.00068 -0.00016 -0.00788 91 4ZZ 0.00096 0.00153 0.00224 -0.00221 0.00398 92 4XY -0.00386 -0.00090 -0.00169 0.00253 0.00888 93 4XZ -0.00644 0.00252 0.00335 -0.00360 0.00539 94 4YZ 0.00308 -0.00006 0.00063 -0.00210 -0.00431 95 9 C 1S -0.10084 0.01478 0.00149 0.01449 0.05958 96 2S 0.20307 -0.03034 0.00005 -0.03196 -0.12316 97 2PX -0.00695 -0.01880 -0.04346 -0.00765 0.01703 98 2PY 0.07469 0.05317 0.11728 -0.15964 -0.11549 99 2PZ -0.01075 -0.02553 -0.03139 -0.01355 0.08141 100 3S 0.19215 -0.03255 -0.01025 -0.03562 -0.13627 101 3PX -0.00494 -0.01289 -0.01390 -0.00789 0.00493 102 3PY 0.03144 0.02554 0.05356 -0.06695 -0.04920 103 3PZ -0.01442 -0.01072 -0.00864 -0.00704 0.04451 104 4XX -0.00773 0.00093 0.00263 0.00157 0.00705 105 4YY 0.00375 -0.00044 0.00159 -0.00182 -0.01073 106 4ZZ -0.00788 0.00349 0.00126 -0.00034 0.01049 107 4XY -0.00199 -0.00023 0.00135 0.00079 0.00222 108 4XZ 0.00064 0.00133 -0.00071 0.00196 -0.00448 109 4YZ -0.00011 0.00026 0.00222 -0.00023 -0.00051 110 10 C 1S 0.05797 -0.01554 0.00274 0.00827 -0.06580 111 2S -0.11657 0.03214 -0.00938 -0.01912 0.13530 112 2PX 0.04263 -0.03774 -0.08452 0.03662 -0.03243 113 2PY 0.12820 -0.00390 0.06796 -0.10163 0.07794 114 2PZ -0.11156 0.08341 0.09292 -0.11880 0.07787 115 3S -0.10279 0.03802 0.01265 -0.02412 0.13956 116 3PX 0.01500 -0.00979 -0.03362 0.00618 -0.01810 117 3PY 0.02924 0.00216 0.01820 -0.03163 0.02317 118 3PZ -0.03503 0.02528 0.02071 -0.04227 0.04096 119 4XX 0.00365 -0.00094 0.00181 -0.00033 -0.00194 120 4YY -0.00373 0.00210 0.00036 -0.00249 -0.00851 121 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 122 4XY 0.00237 -0.00095 0.00052 0.00023 -0.00446 123 4XZ 0.00101 -0.00124 0.00110 0.00297 -0.00543 124 4YZ -0.00628 0.00032 -0.00072 0.00208 0.01038 125 11 C 1S 0.05798 -0.01554 0.00275 0.00828 0.06580 126 2S -0.11657 0.03214 -0.00939 -0.01913 -0.13529 127 2PX 0.04263 -0.03774 -0.08453 0.03663 0.03242 128 2PY -0.12821 0.00391 -0.06794 0.10162 0.07794 129 2PZ -0.11155 0.08341 0.09292 -0.11881 -0.07787 130 3S -0.10280 0.03801 0.01265 -0.02414 -0.13955 131 3PX 0.01500 -0.00979 -0.03362 0.00619 0.01810 132 3PY -0.02925 -0.00215 -0.01819 0.03163 0.02317 133 3PZ -0.03502 0.02528 0.02071 -0.04228 -0.04096 134 4XX 0.00365 -0.00094 0.00181 -0.00033 0.00194 135 4YY -0.00373 0.00210 0.00036 -0.00249 0.00851 136 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00107 137 4XY -0.00238 0.00095 -0.00052 -0.00023 -0.00445 138 4XZ 0.00101 -0.00124 0.00110 0.00297 0.00543 139 4YZ 0.00628 -0.00032 0.00072 -0.00208 0.01038 140 12 C 1S -0.10084 0.01477 0.00148 0.01448 -0.05958 141 2S 0.20307 -0.03033 0.00005 -0.03195 0.12316 142 2PX -0.00695 -0.01880 -0.04347 -0.00764 -0.01706 143 2PY -0.07470 -0.05318 -0.11728 0.15963 -0.11549 144 2PZ -0.01075 -0.02554 -0.03140 -0.01357 -0.08143 145 3S 0.19215 -0.03254 -0.01026 -0.03562 0.13628 146 3PX -0.00494 -0.01289 -0.01391 -0.00788 -0.00494 147 3PY -0.03144 -0.02554 -0.05356 0.06695 -0.04920 148 3PZ -0.01441 -0.01072 -0.00864 -0.00705 -0.04452 149 4XX -0.00773 0.00093 0.00263 0.00157 -0.00706 150 4YY 0.00375 -0.00044 0.00159 -0.00182 0.01073 151 4ZZ -0.00788 0.00349 0.00126 -0.00034 -0.01048 152 4XY 0.00199 0.00023 -0.00135 -0.00079 0.00222 153 4XZ 0.00064 0.00133 -0.00071 0.00196 0.00448 154 4YZ 0.00010 -0.00026 -0.00222 0.00023 -0.00052 155 13 C 1S 0.04078 -0.00132 -0.00371 0.00095 0.04752 156 2S -0.08216 0.00166 0.00771 -0.00125 -0.09588 157 2PX -0.08679 0.01022 0.03342 -0.07376 -0.09900 158 2PY -0.08147 -0.01675 -0.04449 0.08225 0.03687 159 2PZ 0.06085 -0.06233 -0.08605 0.03154 0.04199 160 3S -0.08331 0.00638 0.01513 -0.00531 -0.13169 161 3PX -0.02813 -0.00113 0.01187 -0.02915 -0.04125 162 3PY -0.02396 -0.00561 -0.01903 0.03288 0.01689 163 3PZ 0.02051 -0.01965 -0.03447 0.01357 0.01838 164 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00007 165 4YY -0.00234 0.00000 0.00068 -0.00016 0.00788 166 4ZZ 0.00096 0.00153 0.00224 -0.00221 -0.00398 167 4XY 0.00386 0.00091 0.00169 -0.00254 0.00888 168 4XZ -0.00644 0.00252 0.00335 -0.00360 -0.00539 169 4YZ -0.00308 0.00006 -0.00063 0.00210 -0.00431 170 14 H 1S -0.04408 -0.00259 0.01111 -0.04433 0.08902 171 2S -0.02028 0.00024 0.00756 -0.03148 0.05324 172 15 H 1S 0.11535 0.01766 0.06365 -0.09378 -0.12919 173 2S 0.04954 0.01344 0.03824 -0.05356 -0.07944 174 16 H 1S 0.11535 0.01766 0.06365 -0.09376 0.12919 175 2S 0.04954 0.01344 0.03825 -0.05356 0.07944 176 17 H 1S -0.04237 0.03728 0.05309 -0.02913 -0.06872 177 2S -0.01979 0.03029 0.03422 -0.01948 -0.03779 178 18 H 1S -0.06371 0.05187 0.06973 -0.08866 -0.12723 179 2S -0.02603 0.03154 0.05310 -0.05636 -0.07666 180 19 H 1S -0.06371 0.05188 0.06974 -0.08865 0.12723 181 2S -0.02603 0.03154 0.05310 -0.05636 0.07665 182 20 H 1S 0.01068 0.13664 -0.02289 0.02963 0.03260 183 2S 0.00680 0.08715 -0.01007 0.01981 0.02622 184 21 H 1S 0.01068 0.13664 -0.02288 0.02963 -0.03262 185 2S 0.00680 0.08715 -0.01007 0.01981 -0.02623 186 22 H 1S -0.04408 -0.00259 0.01110 -0.04433 -0.08907 187 2S -0.02028 0.00024 0.00756 -0.03148 -0.05328 188 23 H 1S -0.04237 0.03728 0.05308 -0.02911 0.06876 189 2S -0.01979 0.03029 0.03422 -0.01947 0.03782 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 1 1 C 1S -0.01966 0.00000 0.01811 0.01217 0.00000 2 2S 0.04225 0.00001 -0.03669 -0.02627 0.00000 3 2PX -0.07533 0.00000 0.28437 0.05816 -0.00001 4 2PY -0.00004 0.19996 -0.00001 0.00001 -0.03948 5 2PZ 0.16649 0.00002 -0.04897 -0.06073 0.00000 6 3S 0.05165 0.00001 -0.04848 -0.02784 0.00000 7 3PX -0.03059 0.00000 0.10743 0.02134 -0.00001 8 3PY -0.00002 0.09470 0.00000 0.00000 -0.01171 9 3PZ 0.06492 0.00001 -0.02258 -0.01975 0.00000 10 4XX 0.00340 0.00000 -0.01997 -0.00619 0.00000 11 4YY -0.01564 0.00000 0.02649 0.01445 0.00000 12 4ZZ 0.01033 0.00000 -0.00576 -0.00731 0.00000 13 4XY 0.00000 0.00634 0.00000 0.00000 -0.00102 14 4XZ 0.00552 0.00000 -0.00844 -0.00037 0.00000 15 4YZ 0.00000 -0.00862 0.00000 0.00000 0.00335 16 2 C 1S -0.01789 -0.03384 0.00131 -0.00311 0.01514 17 2S 0.04098 0.06694 -0.00458 0.00222 -0.02381 18 2PX -0.08189 0.14995 0.11136 0.08814 -0.02017 19 2PY 0.03006 0.06199 -0.00849 -0.03312 -0.01386 20 2PZ -0.00875 -0.16950 -0.16966 -0.05357 0.03263 21 3S 0.04765 0.11259 -0.00819 0.01795 -0.10324 22 3PX -0.03791 0.05295 0.03818 0.03158 -0.00157 23 3PY 0.01776 -0.00313 -0.00487 -0.00918 0.03329 24 3PZ -0.00607 -0.05072 -0.06993 -0.01702 0.00054 25 4XX -0.00349 -0.01110 -0.00550 -0.00705 0.00069 26 4YY 0.00131 0.00355 0.00269 0.00222 0.00191 27 4ZZ -0.00073 0.00321 0.00417 0.00339 -0.00015 28 4XY -0.00173 0.01582 0.00604 0.00047 -0.00145 29 4XZ -0.00274 0.00481 0.00129 0.00341 -0.00086 30 4YZ 0.00163 -0.01902 -0.00419 -0.00103 0.00519 31 3 C 1S -0.01789 0.03384 0.00131 -0.00311 -0.01514 32 2S 0.04099 -0.06694 -0.00458 0.00222 0.02381 33 2PX -0.08183 -0.14999 0.11137 0.08813 0.02017 34 2PY -0.03007 0.06198 0.00849 0.03312 -0.01385 35 2PZ -0.00880 0.16950 -0.16967 -0.05356 -0.03261 36 3S 0.04768 -0.11259 -0.00818 0.01793 0.10324 37 3PX -0.03788 -0.05297 0.03818 0.03158 0.00157 38 3PY -0.01776 -0.00313 0.00487 0.00918 0.03329 39 3PZ -0.00609 0.05072 -0.06993 -0.01702 -0.00053 40 4XX -0.00350 0.01110 -0.00550 -0.00705 -0.00069 41 4YY 0.00131 -0.00355 0.00269 0.00222 -0.00191 42 4ZZ -0.00073 -0.00321 0.00417 0.00339 0.00015 43 4XY 0.00172 0.01582 -0.00605 -0.00047 -0.00145 44 4XZ -0.00274 -0.00481 0.00129 0.00341 0.00086 45 4YZ -0.00163 -0.01902 0.00419 0.00103 0.00519 46 4 H 1S 0.03727 0.00000 -0.18263 -0.04074 0.00001 47 2S 0.02365 0.00000 -0.14252 -0.02902 0.00001 48 5 H 1S 0.10875 0.00001 -0.03087 -0.05038 0.00000 49 2S 0.07372 0.00001 -0.01848 -0.04298 0.00000 50 6 O 1S 0.01284 -0.01396 -0.01825 -0.01359 0.00467 51 2S -0.02808 0.03184 0.04015 0.02822 -0.00708 52 2PX 0.10178 0.21109 -0.17360 -0.09718 -0.03997 53 2PY -0.04059 -0.03148 0.04008 -0.03059 0.03184 54 2PZ -0.05615 -0.12282 0.13500 0.08741 -0.00544 55 3S -0.05904 0.06576 0.08277 0.06085 -0.03294 56 3PX 0.05326 0.11034 -0.09396 -0.05455 -0.02864 57 3PY -0.02216 -0.00999 0.02090 -0.02381 0.01621 58 3PZ -0.02692 -0.05925 0.07567 0.05389 -0.00575 59 4XX 0.00335 0.00029 -0.00907 -0.00183 0.00038 60 4YY -0.00299 -0.00177 0.00358 -0.00247 0.00235 61 4ZZ 0.00417 -0.00364 0.00038 -0.00113 0.00172 62 4XY 0.00359 0.00866 -0.00565 -0.00419 -0.00130 63 4XZ -0.00331 0.00153 0.00194 0.00206 -0.00115 64 4YZ -0.00106 -0.00500 0.00651 0.00349 0.00008 65 7 O 1S 0.01284 0.01396 -0.01825 -0.01359 -0.00468 66 2S -0.02807 -0.03185 0.04015 0.02822 0.00708 67 2PX 0.10186 -0.21106 -0.17359 -0.09719 0.03999 68 2PY 0.04060 -0.03148 -0.04007 0.03059 0.03186 69 2PZ -0.05621 0.12280 0.13499 0.08741 0.00544 70 3S -0.05902 -0.06579 0.08278 0.06084 0.03295 71 3PX 0.05330 -0.11032 -0.09395 -0.05456 0.02865 72 3PY 0.02217 -0.01000 -0.02090 0.02381 0.01622 73 3PZ -0.02695 0.05924 0.07567 0.05390 0.00575 74 4XX 0.00335 -0.00029 -0.00907 -0.00183 -0.00038 75 4YY -0.00300 0.00177 0.00358 -0.00246 -0.00235 76 4ZZ 0.00416 0.00364 0.00038 -0.00113 -0.00172 77 4XY -0.00359 0.00866 0.00565 0.00419 -0.00130 78 4XZ -0.00331 -0.00153 0.00194 0.00206 0.00115 79 4YZ 0.00106 -0.00500 -0.00651 -0.00349 0.00008 80 8 C 1S -0.00117 -0.00484 0.00272 0.00614 0.00813 81 2S 0.00231 0.00758 -0.00644 -0.01437 -0.01329 82 2PX 0.18485 0.00354 0.00977 0.15768 0.05160 83 2PY 0.00416 0.00034 0.04544 -0.11218 0.01613 84 2PZ 0.18251 -0.06269 0.13107 -0.11238 -0.13097 85 3S 0.00631 0.02262 -0.00298 -0.02463 -0.06432 86 3PX 0.08236 -0.00964 -0.00135 0.06596 0.02052 87 3PY 0.00240 -0.01058 0.01847 -0.05666 0.04175 88 3PZ 0.08248 -0.02304 0.06197 -0.04763 -0.06390 89 4XX 0.00767 -0.00112 0.00465 -0.00090 -0.00383 90 4YY 0.00007 -0.00164 -0.00130 0.00105 0.00522 91 4ZZ -0.00637 0.00150 -0.00426 0.00262 0.00082 92 4XY 0.00095 0.00079 -0.00036 0.00199 -0.00014 93 4XZ 0.00410 0.00214 0.00052 0.00431 0.00579 94 4YZ 0.00199 -0.00485 0.00138 -0.00083 -0.00635 95 9 C 1S 0.00146 0.02772 0.00134 0.00250 0.02560 96 2S -0.00075 -0.05674 -0.00184 -0.00400 -0.06154 97 2PX 0.03663 -0.03203 0.08590 -0.15852 -0.06342 98 2PY 0.01717 -0.02661 0.00836 -0.01859 0.27224 99 2PZ 0.08432 -0.00721 -0.04124 0.20379 -0.07387 100 3S -0.01222 -0.08793 -0.00875 -0.01959 -0.08028 101 3PX 0.01717 -0.01041 0.03184 -0.05693 -0.02257 102 3PY 0.01481 0.00014 0.01121 0.00159 0.07581 103 3PZ 0.03528 -0.01836 -0.01019 0.06741 -0.03260 104 4XX 0.00484 0.00072 0.00147 -0.00309 -0.00229 105 4YY -0.00155 -0.00362 -0.00053 -0.00209 0.01246 106 4ZZ -0.00330 0.00675 -0.00119 0.00467 -0.00253 107 4XY -0.00220 0.00125 -0.00282 0.00436 -0.00026 108 4XZ 0.00178 0.00084 0.00120 0.00173 0.00052 109 4YZ -0.00279 0.00099 0.00068 -0.00338 0.00213 110 10 C 1S 0.00350 -0.02462 0.00015 -0.00462 0.00841 111 2S -0.00904 0.05099 -0.00164 0.00876 -0.02267 112 2PX 0.03961 -0.03564 0.02037 0.01751 -0.09654 113 2PY 0.05635 0.03079 -0.03462 0.17675 0.01490 114 2PZ -0.01224 0.05808 0.07103 -0.16062 0.17358 115 3S -0.00570 0.07288 0.00356 0.01650 -0.03054 116 3PX 0.01875 -0.00451 0.01335 0.00174 -0.02876 117 3PY 0.01492 0.01739 -0.01335 0.06447 0.03419 118 3PZ -0.00468 0.00740 0.02523 -0.06296 0.02987 119 4XX 0.00234 -0.00114 0.00161 -0.00236 -0.00042 120 4YY -0.00099 -0.00237 0.00054 -0.00271 0.00840 121 4ZZ -0.00089 0.00139 -0.00171 0.00324 -0.00302 122 4XY -0.00019 -0.00362 -0.00085 0.00053 -0.00672 123 4XZ -0.00186 -0.00210 -0.00280 0.00192 0.00159 124 4YZ -0.00151 0.00592 0.00015 -0.00164 0.01002 125 11 C 1S 0.00352 0.02462 0.00016 -0.00462 -0.00841 126 2S -0.00909 -0.05099 -0.00165 0.00876 0.02267 127 2PX 0.03961 0.03566 0.02039 0.01748 0.09655 128 2PY -0.05633 0.03078 0.03463 -0.17677 0.01486 129 2PZ -0.01227 -0.05809 0.07100 -0.16058 -0.17362 130 3S -0.00574 -0.07288 0.00353 0.01650 0.03054 131 3PX 0.01875 0.00452 0.01335 0.00173 0.02876 132 3PY -0.01492 0.01739 0.01335 -0.06448 0.03418 133 3PZ -0.00470 -0.00740 0.02522 -0.06295 -0.02988 134 4XX 0.00235 0.00114 0.00161 -0.00236 0.00042 135 4YY -0.00099 0.00238 0.00054 -0.00271 -0.00839 136 4ZZ -0.00089 -0.00139 -0.00171 0.00324 0.00302 137 4XY 0.00019 -0.00362 0.00085 -0.00053 -0.00672 138 4XZ -0.00186 0.00210 -0.00280 0.00192 -0.00159 139 4YZ 0.00151 0.00592 -0.00015 0.00164 0.01003 140 12 C 1S 0.00145 -0.02772 0.00133 0.00250 -0.02560 141 2S -0.00071 0.05674 -0.00182 -0.00401 0.06154 142 2PX 0.03659 0.03204 0.08591 -0.15854 0.06341 143 2PY -0.01721 -0.02661 -0.00836 0.01859 0.27224 144 2PZ 0.08430 0.00723 -0.04122 0.20377 0.07389 145 3S -0.01218 0.08793 -0.00872 -0.01960 0.08027 146 3PX 0.01716 0.01041 0.03184 -0.05694 0.02257 147 3PY -0.01483 0.00014 -0.01121 -0.00159 0.07581 148 3PZ 0.03526 0.01837 -0.01019 0.06741 0.03261 149 4XX 0.00484 -0.00072 0.00147 -0.00309 0.00229 150 4YY -0.00154 0.00362 -0.00053 -0.00209 -0.01246 151 4ZZ -0.00330 -0.00675 -0.00119 0.00467 0.00253 152 4XY 0.00220 0.00125 0.00282 -0.00436 -0.00026 153 4XZ 0.00178 -0.00084 0.00120 0.00173 -0.00052 154 4YZ 0.00279 0.00099 -0.00068 0.00338 0.00213 155 13 C 1S -0.00115 0.00484 0.00272 0.00614 -0.00813 156 2S 0.00227 -0.00758 -0.00645 -0.01437 0.01328 157 2PX 0.18479 -0.00351 0.00975 0.15770 -0.05159 158 2PY -0.00410 0.00033 -0.04541 0.11215 0.01614 159 2PZ 0.18252 0.06273 0.13111 -0.11240 0.13092 160 3S 0.00625 -0.02262 -0.00298 -0.02463 0.06431 161 3PX 0.08233 0.00966 -0.00135 0.06597 -0.02052 162 3PY -0.00237 -0.01058 -0.01846 0.05664 0.04176 163 3PZ 0.08249 0.02306 0.06198 -0.04764 0.06386 164 4XX 0.00767 0.00112 0.00465 -0.00090 0.00383 165 4YY 0.00008 0.00163 -0.00130 0.00105 -0.00522 166 4ZZ -0.00637 -0.00150 -0.00426 0.00263 -0.00081 167 4XY -0.00094 0.00079 0.00037 -0.00199 -0.00014 168 4XZ 0.00411 -0.00213 0.00052 0.00431 -0.00578 169 4YZ -0.00199 -0.00485 -0.00138 0.00083 -0.00635 170 14 H 1S 0.13218 -0.00646 0.03999 0.03329 -0.00448 171 2S 0.09708 -0.00148 0.03498 0.03327 -0.00058 172 15 H 1S 0.00084 -0.03958 -0.00070 -0.01338 0.15345 173 2S 0.00025 -0.02767 -0.00352 -0.01280 0.15452 174 16 H 1S 0.00089 0.03958 -0.00070 -0.01336 -0.15345 175 2S 0.00028 0.02766 -0.00352 -0.01279 -0.15452 176 17 H 1S -0.10438 -0.04537 -0.06523 0.03267 -0.07131 177 2S -0.08006 -0.04339 -0.04532 0.03586 -0.05869 178 18 H 1S -0.00173 -0.07065 0.01671 -0.02075 -0.10562 179 2S 0.00278 -0.05493 0.01634 -0.01924 -0.10276 180 19 H 1S -0.00169 0.07064 0.01674 -0.02076 0.10561 181 2S 0.00281 0.05493 0.01637 -0.01925 0.10275 182 20 H 1S 0.01176 -0.16943 0.08626 0.02650 0.03443 183 2S -0.00540 -0.13586 0.06733 0.01688 0.02578 184 21 H 1S 0.01172 0.16943 0.08625 0.02651 -0.03444 185 2S -0.00544 0.13586 0.06732 0.01689 -0.02579 186 22 H 1S 0.13214 0.00649 0.03999 0.03329 0.00449 187 2S 0.09705 0.00150 0.03498 0.03326 0.00059 188 23 H 1S -0.10437 0.04536 -0.06521 0.03265 0.07133 189 2S -0.08006 0.04338 -0.04530 0.03585 0.05870 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 0.02244 -0.02757 0.00000 0.01611 0.00000 2 2S -0.05425 0.06618 0.00001 -0.04071 0.00000 3 2PX -0.11346 0.13266 -0.00001 0.01657 -0.00001 4 2PY 0.00000 0.00000 -0.04817 -0.00002 -0.18309 5 2PZ 0.00607 0.00954 -0.00008 0.22080 -0.00001 6 3S -0.06529 0.07421 0.00001 -0.05053 0.00000 7 3PX -0.04387 0.05035 0.00001 -0.02435 0.00000 8 3PY 0.00000 0.00000 -0.00490 0.00000 -0.02567 9 3PZ 0.00568 -0.01113 -0.00003 0.07627 0.00000 10 4XX 0.00113 -0.00204 0.00000 -0.01537 0.00000 11 4YY 0.00605 -0.01033 0.00000 -0.00067 0.00000 12 4ZZ -0.00617 0.01057 -0.00001 0.01661 0.00000 13 4XY 0.00000 0.00000 -0.01386 0.00000 -0.02049 14 4XZ 0.00655 -0.00837 0.00000 0.00147 0.00000 15 4YZ 0.00000 0.00000 -0.00631 0.00000 0.00893 16 2 C 1S -0.00882 0.01298 0.00689 -0.00101 0.03571 17 2S 0.02057 -0.02769 -0.01617 0.00832 -0.07865 18 2PX 0.06651 -0.10567 -0.02498 -0.11268 0.04129 19 2PY -0.14417 0.18397 0.01372 -0.18250 -0.01274 20 2PZ 0.05469 -0.07357 -0.12447 -0.10660 -0.03558 21 3S 0.04045 -0.05509 -0.02505 -0.00668 -0.13202 22 3PX 0.03762 -0.04916 -0.05824 -0.06362 -0.02072 23 3PY -0.02969 0.04149 0.02546 -0.06059 0.03828 24 3PZ 0.01636 -0.03881 -0.04741 -0.07602 0.00093 25 4XX -0.00469 0.01002 0.00040 -0.00009 -0.00042 26 4YY 0.00539 -0.00736 0.00515 0.00508 0.00929 27 4ZZ -0.00424 0.00350 -0.00591 -0.00895 -0.00418 28 4XY -0.00566 0.00593 -0.00367 -0.00151 -0.00532 29 4XZ 0.00535 -0.00646 0.00271 0.00418 0.00841 30 4YZ 0.00315 -0.00336 -0.00848 0.00735 0.00320 31 3 C 1S -0.00882 0.01298 -0.00689 -0.00101 -0.03571 32 2S 0.02056 -0.02769 0.01617 0.00833 0.07865 33 2PX 0.06649 -0.10565 0.02507 -0.11266 -0.04129 34 2PY 0.14417 -0.18397 0.01362 0.18251 -0.01275 35 2PZ 0.05470 -0.07357 0.12454 -0.10651 0.03559 36 3S 0.04045 -0.05508 0.02507 -0.00668 0.13202 37 3PX 0.03762 -0.04915 0.05828 -0.06357 0.02072 38 3PY 0.02969 -0.04149 0.02542 0.06061 0.03828 39 3PZ 0.01636 -0.03880 0.04746 -0.07599 -0.00093 40 4XX -0.00469 0.01002 -0.00041 -0.00009 0.00042 41 4YY 0.00539 -0.00736 -0.00516 0.00508 -0.00929 42 4ZZ -0.00424 0.00350 0.00592 -0.00895 0.00418 43 4XY 0.00566 -0.00593 -0.00367 0.00150 -0.00532 44 4XZ 0.00535 -0.00646 -0.00271 0.00418 -0.00841 45 4YZ -0.00315 0.00336 -0.00847 -0.00735 0.00320 46 4 H 1S 0.04111 -0.05092 0.00002 -0.08176 0.00001 47 2S 0.04798 -0.06290 0.00003 -0.07924 0.00001 48 5 H 1S -0.03117 0.05563 -0.00005 0.13034 0.00000 49 2S -0.00813 0.04282 -0.00005 0.13193 0.00000 50 6 O 1S -0.02619 0.03221 0.01216 -0.02281 0.03658 51 2S 0.05161 -0.06571 -0.02835 0.04296 -0.07397 52 2PX -0.03851 0.05688 0.16255 -0.07952 0.09719 53 2PY -0.14459 0.18258 0.10956 -0.12255 0.35710 54 2PZ 0.05135 -0.10025 0.17352 -0.09453 0.07136 55 3S 0.12399 -0.14454 -0.02821 0.11624 -0.14553 56 3PX -0.02592 0.03996 0.11858 -0.05464 0.07258 57 3PY -0.08915 0.11653 0.07477 -0.07322 0.23898 58 3PZ 0.03470 -0.06720 0.11473 -0.06045 0.04913 59 4XX 0.00164 -0.00342 0.00368 -0.00873 0.00238 60 4YY -0.01116 0.01301 0.00376 -0.00916 0.01765 61 4ZZ -0.00289 0.00362 -0.00474 0.00466 -0.00107 62 4XY -0.00093 0.00145 0.00838 0.00003 0.00808 63 4XZ 0.00088 -0.00186 0.00244 -0.00386 -0.00110 64 4YZ 0.00058 -0.00253 0.00595 -0.00516 0.00133 65 7 O 1S -0.02619 0.03221 -0.01215 -0.02282 -0.03658 66 2S 0.05161 -0.06571 0.02832 0.04298 0.07397 67 2PX -0.03851 0.05686 -0.16252 -0.07963 -0.09717 68 2PY 0.14459 -0.18257 0.10952 0.12263 0.35710 69 2PZ 0.05137 -0.10029 -0.17343 -0.09464 -0.07134 70 3S 0.12399 -0.14454 0.02815 0.11625 0.14552 71 3PX -0.02592 0.03995 -0.11856 -0.05473 -0.07256 72 3PY 0.08915 -0.11652 0.07474 0.07327 0.23898 73 3PZ 0.03471 -0.06722 -0.11467 -0.06053 -0.04912 74 4XX 0.00164 -0.00342 -0.00367 -0.00874 -0.00238 75 4YY -0.01116 0.01301 -0.00376 -0.00917 -0.01765 76 4ZZ -0.00289 0.00362 0.00473 0.00467 0.00107 77 4XY 0.00093 -0.00145 0.00838 -0.00003 0.00808 78 4XZ 0.00088 -0.00186 -0.00243 -0.00386 0.00110 79 4YZ -0.00058 0.00253 0.00595 0.00516 0.00132 80 8 C 1S -0.01617 -0.01282 0.00660 0.00104 -0.00459 81 2S 0.03489 0.02970 -0.01210 -0.00556 0.00416 82 2PX -0.08271 -0.09701 0.13198 -0.07315 -0.12340 83 2PY -0.16946 -0.17688 0.00390 0.08671 -0.00088 84 2PZ 0.10834 0.00329 0.15897 -0.07865 -0.09118 85 3S 0.07105 0.03657 -0.04645 0.00542 0.04718 86 3PX -0.05019 -0.04741 0.05930 -0.03979 -0.07241 87 3PY -0.06560 -0.08130 0.01877 0.04067 -0.01405 88 3PZ 0.04378 0.00600 0.06337 -0.03349 -0.03993 89 4XX -0.00112 -0.00762 0.00483 -0.00715 -0.00552 90 4YY 0.00555 0.00533 0.00250 -0.00313 -0.00141 91 4ZZ -0.00949 -0.00152 -0.00687 0.01036 0.00484 92 4XY 0.00032 0.00028 0.00732 -0.00002 -0.00715 93 4XZ -0.00233 -0.00412 0.00382 -0.00403 -0.00455 94 4YZ 0.00075 -0.00037 0.01189 0.00013 -0.00668 95 9 C 1S 0.00051 -0.00563 0.00326 -0.00939 -0.00806 96 2S -0.00093 0.01325 -0.00924 0.02422 0.02117 97 2PX 0.01553 0.00798 0.08300 0.09713 -0.00018 98 2PY -0.02212 -0.04070 0.10195 -0.02354 -0.06579 99 2PZ -0.03908 0.05680 0.04979 0.08941 -0.02115 100 3S 0.00249 0.01696 0.01428 0.01032 -0.00226 101 3PX -0.01573 0.00027 0.05606 0.05021 -0.01370 102 3PY -0.01383 0.00064 0.01506 -0.00439 -0.02027 103 3PZ 0.01613 0.02459 0.04581 0.05746 -0.01570 104 4XX 0.00157 -0.00432 0.00000 -0.00682 -0.00364 105 4YY -0.00227 -0.00308 0.00454 -0.00449 -0.00271 106 4ZZ -0.00011 0.00398 -0.00509 0.00561 0.00426 107 4XY -0.00422 -0.00582 -0.00277 -0.00142 -0.00001 108 4XZ -0.00079 -0.00079 0.00168 -0.00341 -0.00235 109 4YZ 0.00990 0.00391 -0.00156 -0.00227 0.00048 110 10 C 1S 0.01825 0.00530 0.00573 -0.00734 -0.00685 111 2S -0.04229 -0.01019 -0.00559 0.01774 0.01481 112 2PX -0.07324 0.01526 0.02618 0.12077 0.00685 113 2PY 0.17584 0.16769 0.00665 0.07625 0.00252 114 2PZ 0.12206 0.02295 0.04810 -0.00957 -0.02062 115 3S -0.06736 -0.02136 -0.07667 0.00523 0.02643 116 3PX -0.02899 0.01626 0.01295 0.06315 0.00682 117 3PY 0.04765 0.05174 0.02087 0.02557 0.00107 118 3PZ 0.04611 0.01155 0.04593 0.00421 -0.01404 119 4XX 0.00340 0.00225 0.00141 0.00071 -0.00108 120 4YY -0.00504 -0.00318 0.00416 -0.00071 -0.00254 121 4ZZ 0.00741 0.00514 -0.00321 -0.00141 0.00146 122 4XY -0.00152 -0.00147 0.00231 -0.00173 0.00009 123 4XZ -0.00463 -0.00523 -0.00230 -0.00495 -0.00117 124 4YZ 0.00210 0.00033 0.00177 -0.00137 -0.00042 125 11 C 1S 0.01825 0.00530 -0.00572 -0.00735 0.00685 126 2S -0.04229 -0.01019 0.00558 0.01774 -0.01481 127 2PX -0.07325 0.01524 -0.02626 0.12074 -0.00684 128 2PY -0.17582 -0.16769 0.00674 -0.07625 0.00249 129 2PZ 0.12207 0.02296 -0.04808 -0.00958 0.02062 130 3S -0.06739 -0.02134 0.07666 0.00530 -0.02642 131 3PX -0.02899 0.01625 -0.01299 0.06314 -0.00681 132 3PY -0.04765 -0.05173 0.02090 -0.02556 0.00107 133 3PZ 0.04612 0.01155 -0.04593 0.00418 0.01403 134 4XX 0.00340 0.00225 -0.00141 0.00071 0.00108 135 4YY -0.00505 -0.00318 -0.00416 -0.00071 0.00254 136 4ZZ 0.00741 0.00514 0.00321 -0.00141 -0.00146 137 4XY 0.00152 0.00147 0.00231 0.00173 0.00009 138 4XZ -0.00463 -0.00523 0.00231 -0.00495 0.00117 139 4YZ -0.00210 -0.00033 0.00177 0.00137 -0.00043 140 12 C 1S 0.00051 -0.00563 -0.00325 -0.00939 0.00807 141 2S -0.00093 0.01326 0.00922 0.02423 -0.02118 142 2PX 0.01554 0.00798 -0.08306 0.09709 0.00018 143 2PY 0.02211 0.04073 0.10192 0.02361 -0.06576 144 2PZ -0.03908 0.05679 -0.04989 0.08935 0.02117 145 3S 0.00252 0.01695 -0.01427 0.01029 0.00225 146 3PX -0.01572 0.00027 -0.05609 0.05017 0.01370 147 3PY 0.01385 -0.00064 0.01506 0.00439 -0.02028 148 3PZ 0.01613 0.02458 -0.04587 0.05742 0.01571 149 4XX 0.00157 -0.00432 0.00001 -0.00682 0.00364 150 4YY -0.00228 -0.00308 -0.00454 -0.00449 0.00270 151 4ZZ -0.00011 0.00398 0.00508 0.00561 -0.00426 152 4XY 0.00422 0.00582 -0.00277 0.00141 -0.00001 153 4XZ -0.00079 -0.00080 -0.00168 -0.00341 0.00235 154 4YZ -0.00990 -0.00391 -0.00156 0.00227 0.00048 155 13 C 1S -0.01617 -0.01282 -0.00660 0.00103 0.00459 156 2S 0.03489 0.02970 0.01211 -0.00556 -0.00416 157 2PX -0.08269 -0.09702 -0.13192 -0.07327 0.12339 158 2PY 0.16948 0.17688 0.00398 -0.08673 -0.00093 159 2PZ 0.10833 0.00327 -0.15892 -0.07875 0.09118 160 3S 0.07103 0.03658 0.04644 0.00545 -0.04718 161 3PX -0.05017 -0.04742 -0.05927 -0.03985 0.07241 162 3PY 0.06560 0.08131 0.01882 -0.04067 -0.01408 163 3PZ 0.04376 0.00599 -0.06336 -0.03352 0.03994 164 4XX -0.00111 -0.00761 -0.00483 -0.00715 0.00552 165 4YY 0.00555 0.00533 -0.00249 -0.00313 0.00140 166 4ZZ -0.00950 -0.00152 0.00686 0.01037 -0.00483 167 4XY -0.00032 -0.00028 0.00731 0.00003 -0.00715 168 4XZ -0.00233 -0.00412 -0.00382 -0.00404 0.00455 169 4YZ -0.00076 0.00037 0.01189 -0.00011 -0.00669 170 14 H 1S -0.04068 -0.08073 0.11241 -0.04863 -0.09759 171 2S -0.03429 -0.07642 0.10894 -0.04716 -0.09217 172 15 H 1S -0.01749 -0.02450 0.05545 -0.02406 -0.03341 173 2S -0.01236 -0.03500 0.06519 -0.02430 -0.02830 174 16 H 1S -0.01749 -0.02452 -0.05542 -0.02410 0.03339 175 2S -0.01236 -0.03502 -0.06516 -0.02435 0.02827 176 17 H 1S -0.08869 -0.02238 0.11568 0.07497 -0.07136 177 2S -0.09365 -0.01842 0.11083 0.07461 -0.06850 178 18 H 1S 0.11617 0.05926 -0.01320 -0.00102 0.00281 179 2S 0.11387 0.05879 -0.00419 0.00464 0.00153 180 19 H 1S 0.11617 0.05925 0.01320 -0.00102 -0.00281 181 2S 0.11388 0.05878 0.00418 0.00462 -0.00152 182 20 H 1S -0.06851 0.07624 -0.04609 -0.05897 0.02362 183 2S -0.07624 0.07344 -0.04500 -0.05798 -0.00037 184 21 H 1S -0.06850 0.07624 0.04613 -0.05894 -0.02362 185 2S -0.07623 0.07344 0.04503 -0.05795 0.00037 186 22 H 1S -0.04064 -0.08073 -0.11240 -0.04874 0.09761 187 2S -0.03427 -0.07642 -0.10893 -0.04725 0.09219 188 23 H 1S -0.08867 -0.02236 -0.11575 0.07489 0.07139 189 2S -0.09363 -0.01840 -0.11090 0.07453 0.06853 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 0.00000 0.00000 -0.00443 -0.00593 0.00000 2 2S 0.00000 0.00000 0.01311 0.01653 0.00000 3 2PX 0.00000 -0.00001 -0.02838 -0.06389 -0.00001 4 2PY -0.04408 0.03008 0.00001 0.00000 0.00290 5 2PZ -0.00001 -0.00001 -0.07568 -0.07327 -0.00001 6 3S 0.00000 0.00000 0.00838 0.02357 0.00000 7 3PX 0.00000 0.00000 -0.00188 -0.01900 0.00000 8 3PY 0.01935 -0.00908 0.00000 0.00000 0.00957 9 3PZ 0.00000 0.00000 -0.01615 0.03451 0.00001 10 4XX 0.00000 0.00000 0.00877 0.01600 0.00000 11 4YY 0.00000 0.00000 -0.00047 0.00109 0.00000 12 4ZZ 0.00000 0.00000 -0.00854 -0.01900 0.00000 13 4XY 0.00144 -0.00357 0.00000 0.00000 -0.00820 14 4XZ 0.00000 0.00000 0.00091 0.00232 0.00000 15 4YZ 0.01813 -0.01264 0.00000 0.00000 -0.00981 16 2 C 1S 0.00083 0.00098 -0.00264 -0.01245 -0.00509 17 2S -0.00319 -0.00440 0.00359 0.03466 0.00526 18 2PX 0.09822 -0.05478 0.04948 0.03305 0.07613 19 2PY 0.02707 -0.01299 0.07415 0.00593 -0.01088 20 2PZ 0.01444 -0.03113 0.04918 0.03109 0.10461 21 3S -0.02143 0.02197 0.00554 0.02152 0.04112 22 3PX 0.03563 -0.05123 0.04021 0.04414 0.04942 23 3PY 0.04882 -0.03748 0.02002 0.00677 0.03333 24 3PZ 0.03307 -0.00541 0.03429 0.01947 0.06228 25 4XX -0.01401 0.00579 -0.00098 -0.01061 0.00934 26 4YY 0.00594 -0.00206 -0.00285 0.00280 -0.00301 27 4ZZ 0.00715 -0.00354 0.00431 0.00511 -0.00315 28 4XY 0.00348 -0.00204 -0.00136 0.00031 0.00528 29 4XZ 0.00106 0.00050 -0.00320 -0.00978 0.01069 30 4YZ 0.00314 -0.00315 -0.00357 -0.00002 0.00713 31 3 C 1S -0.00083 -0.00098 -0.00263 -0.01245 0.00509 32 2S 0.00319 0.00441 0.00359 0.03465 -0.00526 33 2PX -0.09822 0.05480 0.04948 0.03304 -0.07618 34 2PY 0.02706 -0.01299 -0.07415 -0.00592 -0.01085 35 2PZ -0.01444 0.03116 0.04918 0.03109 -0.10468 36 3S 0.02143 -0.02196 0.00552 0.02153 -0.04115 37 3PX -0.03563 0.05125 0.04021 0.04412 -0.04946 38 3PY 0.04881 -0.03748 -0.02002 -0.00676 0.03335 39 3PZ -0.03307 0.00542 0.03429 0.01948 -0.06232 40 4XX 0.01401 -0.00579 -0.00097 -0.01061 -0.00934 41 4YY -0.00594 0.00206 -0.00285 0.00280 0.00301 42 4ZZ -0.00715 0.00354 0.00431 0.00511 0.00315 43 4XY 0.00348 -0.00204 0.00136 -0.00031 0.00528 44 4XZ -0.00106 -0.00050 -0.00320 -0.00978 -0.01069 45 4YZ 0.00314 -0.00315 0.00357 0.00002 0.00712 46 4 H 1S 0.00000 0.00001 0.04746 0.08732 0.00001 47 2S 0.00000 0.00001 0.05018 0.10109 0.00002 48 5 H 1S 0.00000 -0.00001 -0.05415 -0.09023 -0.00002 49 2S 0.00000 -0.00001 -0.06180 -0.16563 -0.00003 50 6 O 1S 0.00890 -0.00569 0.00448 -0.00156 -0.00467 51 2S -0.01554 0.00895 -0.00865 0.00131 0.01291 52 2PX -0.09127 0.09885 0.06592 0.15497 0.12935 53 2PY 0.19983 -0.09879 0.03133 0.00105 -0.00651 54 2PZ -0.24435 0.16781 0.06283 0.20720 0.14220 55 3S -0.02649 0.03402 -0.01695 0.02662 0.02437 56 3PX -0.06941 0.07675 0.04572 0.11384 0.10466 57 3PY 0.13705 -0.06460 0.02354 0.01267 -0.00473 58 3PZ -0.17022 0.11501 0.04139 0.14562 0.11238 59 4XX -0.00450 0.00291 0.00414 0.00529 -0.00148 60 4YY 0.01001 -0.00550 0.00142 0.00041 0.00039 61 4ZZ 0.00129 -0.00161 -0.00268 -0.00702 0.00223 62 4XY -0.00093 0.00323 0.00143 0.00507 0.00427 63 4XZ -0.00293 0.00165 0.00087 -0.00014 -0.00226 64 4YZ -0.01015 0.00659 0.00332 0.00748 0.00550 65 7 O 1S -0.00889 0.00569 0.00448 -0.00156 0.00467 66 2S 0.01554 -0.00895 -0.00866 0.00131 -0.01291 67 2PX 0.09128 -0.09883 0.06593 0.15499 -0.12929 68 2PY 0.19981 -0.09878 -0.03136 -0.00106 -0.00650 69 2PZ 0.24436 -0.16779 0.06285 0.20722 -0.14211 70 3S 0.02648 -0.03401 -0.01696 0.02663 -0.02437 71 3PX 0.06942 -0.07674 0.04573 0.11386 -0.10461 72 3PY 0.13704 -0.06459 -0.02356 -0.01268 -0.00472 73 3PZ 0.17023 -0.11500 0.04140 0.14563 -0.11232 74 4XX 0.00450 -0.00291 0.00414 0.00529 0.00148 75 4YY -0.01001 0.00550 0.00142 0.00041 -0.00039 76 4ZZ -0.00129 0.00161 -0.00268 -0.00702 -0.00223 77 4XY -0.00093 0.00323 -0.00143 -0.00507 0.00427 78 4XZ 0.00293 -0.00165 0.00087 -0.00014 0.00226 79 4YZ -0.01015 0.00659 -0.00332 -0.00748 0.00550 80 8 C 1S 0.00285 0.00736 0.00612 0.00357 -0.00728 81 2S -0.01011 -0.01766 -0.01713 -0.00923 0.01157 82 2PX 0.18997 0.10584 -0.03113 -0.00761 0.06172 83 2PY -0.01001 -0.01414 0.26546 -0.06590 -0.01244 84 2PZ 0.00266 -0.19472 0.01935 -0.04404 0.05402 85 3S -0.00559 -0.05677 -0.00442 -0.00822 0.06485 86 3PX 0.09395 0.06530 -0.02602 -0.00938 0.04003 87 3PY 0.00200 -0.00324 0.13070 -0.04385 -0.02229 88 3PZ 0.01025 -0.10448 0.01740 0.00290 0.01205 89 4XX 0.00516 -0.00491 0.00671 -0.00770 0.01393 90 4YY -0.00083 -0.00029 -0.01192 0.00217 -0.00384 91 4ZZ -0.00198 0.00873 0.00828 0.00532 -0.01128 92 4XY 0.01180 0.00619 0.00351 -0.00114 0.00449 93 4XZ 0.00643 0.00378 -0.00174 -0.00082 0.00361 94 4YZ 0.00052 -0.01228 -0.00188 0.00164 0.00131 95 9 C 1S 0.01038 -0.00365 0.00052 0.01360 -0.01252 96 2S -0.02620 0.00432 0.00520 -0.02316 0.02010 97 2PX -0.10998 -0.14498 0.06348 0.09011 -0.23834 98 2PY 0.02159 0.03613 -0.18644 0.06734 -0.08152 99 2PZ 0.10677 0.18813 0.02141 0.07797 -0.17261 100 3S -0.02005 0.05892 -0.02343 -0.08340 0.08109 101 3PX -0.05736 -0.04701 0.02082 0.05459 -0.18789 102 3PY -0.00858 -0.02074 -0.05337 0.06723 -0.04919 103 3PZ 0.05898 0.07573 0.01155 0.05313 -0.13468 104 4XX 0.00383 -0.00831 0.00788 -0.00385 0.00748 105 4YY 0.00084 0.00354 -0.02058 0.00279 -0.00191 106 4ZZ -0.00238 0.00243 0.00985 0.00602 -0.00590 107 4XY 0.00280 0.00402 0.00408 -0.00553 0.00302 108 4XZ 0.00407 0.00049 -0.00398 0.01024 -0.00276 109 4YZ -0.00423 -0.00703 0.00247 -0.00196 0.00244 110 10 C 1S 0.00545 -0.00343 0.00471 -0.00857 0.00389 111 2S -0.01196 0.02224 -0.01555 0.00879 -0.00851 112 2PX 0.01555 0.06255 -0.00364 0.26240 -0.17260 113 2PY -0.00275 0.01954 0.21236 -0.01438 -0.02465 114 2PZ -0.10123 -0.17181 -0.00473 0.10510 -0.03388 115 3S -0.04008 -0.07960 -0.00311 0.06235 0.01519 116 3PX -0.02044 0.00939 0.00182 0.17192 -0.11435 117 3PY 0.00515 0.04779 0.07729 -0.00008 -0.05002 118 3PZ -0.02526 -0.01162 -0.01291 0.05524 -0.03920 119 4XX -0.00049 -0.00257 0.00262 0.00038 -0.00365 120 4YY -0.00001 0.00131 -0.00904 0.00166 -0.00310 121 4ZZ -0.00228 -0.00254 0.00913 -0.00664 0.00881 122 4XY 0.00156 0.00523 -0.00116 -0.00734 -0.01251 123 4XZ 0.00516 0.00479 -0.00537 -0.00113 0.00525 124 4YZ -0.00861 -0.01432 0.00442 -0.00566 -0.00047 125 11 C 1S -0.00545 0.00343 0.00470 -0.00857 -0.00389 126 2S 0.01195 -0.02225 -0.01554 0.00879 0.00852 127 2PX -0.01557 -0.06255 -0.00365 0.26240 0.17255 128 2PY -0.00273 0.01955 -0.21236 0.01436 -0.02465 129 2PZ 0.10123 0.17181 -0.00473 0.10511 0.03386 130 3S 0.04007 0.07960 -0.00310 0.06236 -0.01520 131 3PX 0.02042 -0.00939 0.00182 0.17193 0.11430 132 3PY 0.00515 0.04779 -0.07730 0.00007 -0.05002 133 3PZ 0.02526 0.01162 -0.01291 0.05524 0.03918 134 4XX 0.00049 0.00257 0.00262 0.00038 0.00365 135 4YY 0.00001 -0.00131 -0.00904 0.00166 0.00310 136 4ZZ 0.00228 0.00254 0.00913 -0.00664 -0.00881 137 4XY 0.00156 0.00523 0.00116 0.00734 -0.01251 138 4XZ -0.00516 -0.00480 -0.00537 -0.00113 -0.00525 139 4YZ -0.00861 -0.01432 -0.00442 0.00566 -0.00047 140 12 C 1S -0.01038 0.00365 0.00052 0.01361 0.01252 141 2S 0.02621 -0.00432 0.00520 -0.02316 -0.02010 142 2PX 0.10999 0.14500 0.06347 0.09009 0.23835 143 2PY 0.02157 0.03611 0.18645 -0.06734 -0.08153 144 2PZ -0.10678 -0.18813 0.02141 0.07797 0.17263 145 3S 0.02006 -0.05894 -0.02344 -0.08343 -0.08109 146 3PX 0.05737 0.04701 0.02082 0.05457 0.18788 147 3PY -0.00858 -0.02075 0.05337 -0.06724 -0.04920 148 3PZ -0.05899 -0.07573 0.01154 0.05314 0.13470 149 4XX -0.00383 0.00831 0.00788 -0.00385 -0.00748 150 4YY -0.00084 -0.00354 -0.02058 0.00279 0.00191 151 4ZZ 0.00238 -0.00243 0.00986 0.00602 0.00590 152 4XY 0.00280 0.00401 -0.00408 0.00553 0.00302 153 4XZ -0.00407 -0.00048 -0.00398 0.01024 0.00276 154 4YZ -0.00423 -0.00703 -0.00247 0.00196 0.00244 155 13 C 1S -0.00285 -0.00736 0.00612 0.00357 0.00727 156 2S 0.01012 0.01765 -0.01713 -0.00924 -0.01155 157 2PX -0.18996 -0.10585 -0.03117 -0.00761 -0.06174 158 2PY -0.00998 -0.01416 -0.26545 0.06589 -0.01243 159 2PZ -0.00266 0.19472 0.01932 -0.04406 -0.05401 160 3S 0.00559 0.05677 -0.00442 -0.00820 -0.06480 161 3PX -0.09395 -0.06531 -0.02604 -0.00940 -0.04003 162 3PY 0.00201 -0.00324 -0.13069 0.04386 -0.02229 163 3PZ -0.01025 0.10448 0.01739 0.00290 -0.01205 164 4XX -0.00516 0.00491 0.00671 -0.00770 -0.01393 165 4YY 0.00084 0.00028 -0.01192 0.00217 0.00384 166 4ZZ 0.00197 -0.00873 0.00828 0.00532 0.01127 167 4XY 0.01180 0.00619 -0.00351 0.00114 0.00450 168 4XZ -0.00644 -0.00377 -0.00174 -0.00082 -0.00362 169 4YZ 0.00052 -0.01228 0.00189 -0.00164 0.00131 170 14 H 1S 0.11715 0.00568 0.04354 -0.04225 0.08570 171 2S 0.11431 0.00539 0.04731 -0.04361 0.10727 172 15 H 1S 0.00971 0.03344 -0.15606 0.02662 -0.01806 173 2S 0.03113 0.03849 -0.17136 0.03254 -0.04974 174 16 H 1S -0.00971 -0.03345 -0.15606 0.02662 0.01806 175 2S -0.03112 -0.03850 -0.17137 0.03254 0.04976 176 17 H 1S 0.01550 -0.12295 0.05418 0.01783 0.06349 177 2S 0.00985 -0.12901 0.06152 0.04649 0.10812 178 18 H 1S 0.07404 0.11247 0.07620 -0.02598 -0.03210 179 2S 0.07397 0.14741 0.08567 -0.02537 -0.04364 180 19 H 1S -0.07404 -0.11246 0.07621 -0.02598 0.03210 181 2S -0.07397 -0.14740 0.08568 -0.02537 0.04363 182 20 H 1S -0.02530 0.00158 0.02692 0.02181 0.06179 183 2S -0.02059 -0.01845 0.02845 0.02314 0.10915 184 21 H 1S 0.02531 -0.00159 0.02693 0.02181 -0.06179 185 2S 0.02059 0.01844 0.02844 0.02314 -0.10914 186 22 H 1S -0.11715 -0.00565 0.04349 -0.04226 -0.08572 187 2S -0.11431 -0.00535 0.04726 -0.04360 -0.10732 188 23 H 1S -0.01553 0.12294 0.05412 0.01783 -0.06351 189 2S -0.00988 0.12901 0.06146 0.04649 -0.10816 41 42 43 44 45 O V V V V Eigenvalues -- -0.18687 0.00592 0.01910 0.07806 0.10110 1 1 C 1S 0.01018 0.00524 0.00000 0.02922 0.00268 2 2S -0.02662 -0.00927 0.00000 -0.05145 0.00157 3 2PX -0.06810 0.00755 0.00000 0.00686 -0.00231 4 2PY 0.00000 0.00001 0.02402 0.00000 0.00015 5 2PZ -0.06137 -0.03506 0.00000 -0.03678 0.01005 6 3S -0.05440 -0.06883 0.00000 -0.36676 -0.04081 7 3PX 0.02086 0.05500 -0.00001 0.01930 0.02558 8 3PY 0.00000 0.00002 0.00631 0.00001 0.00035 9 3PZ 0.01881 -0.06211 0.00000 -0.12748 0.00924 10 4XX 0.01765 0.00236 0.00000 0.00515 0.00548 11 4YY 0.00309 -0.00353 0.00000 0.00199 -0.01006 12 4ZZ -0.01926 0.00339 0.00000 0.00305 0.00351 13 4XY 0.00000 0.00000 -0.00928 0.00000 -0.00001 14 4XZ 0.00491 0.00246 0.00000 -0.00124 -0.00208 15 4YZ 0.00000 0.00000 -0.00601 0.00000 0.00001 16 2 C 1S 0.01223 -0.01431 -0.04004 0.03109 0.02102 17 2S -0.02004 0.03438 0.08224 -0.05398 -0.06586 18 2PX -0.18853 0.16470 0.21572 -0.05758 0.10916 19 2PY -0.06412 0.02684 0.04938 -0.08741 0.01178 20 2PZ -0.20161 0.13154 0.22193 0.06937 -0.13925 21 3S -0.08788 0.04091 0.23642 -0.47672 -0.06685 22 3PX -0.13267 0.19770 0.33381 -0.10233 0.33047 23 3PY -0.05814 0.01553 0.16177 -0.22392 -0.04338 24 3PZ -0.14416 0.16107 0.19308 0.13845 -0.28263 25 4XX -0.01176 -0.00662 0.00020 0.00381 0.01403 26 4YY 0.00092 0.00155 -0.00367 0.00043 -0.01369 27 4ZZ 0.01267 -0.00287 -0.00831 0.00126 -0.00266 28 4XY 0.00940 -0.01380 0.01061 0.00465 -0.01552 29 4XZ -0.00347 -0.01242 0.00151 0.00043 -0.01172 30 4YZ 0.01075 -0.01614 0.00978 -0.00223 0.01754 31 3 C 1S 0.01223 -0.01429 0.04005 0.03110 0.02109 32 2S -0.02004 0.03433 -0.08227 -0.05399 -0.06599 33 2PX -0.18850 0.16459 -0.21579 -0.05759 0.10920 34 2PY 0.06412 -0.02681 0.04939 0.08742 -0.01167 35 2PZ -0.20157 0.13142 -0.22200 0.06937 -0.13928 36 3S -0.08788 0.04081 -0.23647 -0.47678 -0.06735 37 3PX -0.13266 0.19754 -0.33389 -0.10234 0.33045 38 3PY 0.05814 -0.01543 0.16178 0.22395 0.04377 39 3PZ -0.14413 0.16099 -0.19318 0.13848 -0.28246 40 4XX -0.01176 -0.00662 -0.00020 0.00381 0.01404 41 4YY 0.00092 0.00156 0.00367 0.00043 -0.01369 42 4ZZ 0.01267 -0.00286 0.00831 0.00126 -0.00265 43 4XY -0.00940 0.01381 0.01060 -0.00465 0.01551 44 4XZ -0.00347 -0.01243 -0.00150 0.00043 -0.01172 45 4YZ -0.01075 0.01615 0.00977 0.00223 -0.01754 46 4 H 1S 0.08804 0.00330 0.00000 0.01500 0.03175 47 2S 0.15900 0.04559 0.00000 0.16781 0.08866 48 5 H 1S -0.09325 0.01462 0.00000 0.01066 0.01911 49 2S -0.11518 0.11892 -0.00001 0.33505 0.02316 50 6 O 1S -0.00138 -0.00279 -0.00234 -0.00267 -0.03529 51 2S -0.00280 0.00538 0.00574 -0.01226 0.06053 52 2PX 0.14424 -0.02804 0.07248 -0.00316 0.14891 53 2PY -0.03024 0.00369 0.01214 -0.00217 0.05971 54 2PZ 0.22286 -0.09533 0.05657 0.00236 -0.07716 55 3S 0.02304 0.02560 -0.00068 0.06644 0.39644 56 3PX 0.12328 -0.02381 0.08239 0.01573 0.22194 57 3PY -0.02545 0.00557 -0.01120 -0.03117 0.11619 58 3PZ 0.18681 -0.10120 0.07907 0.00378 -0.12358 59 4XX -0.00184 0.00327 -0.01079 -0.00811 -0.01130 60 4YY -0.00393 -0.00054 -0.00071 -0.00584 -0.00623 61 4ZZ 0.00010 -0.00418 0.00840 -0.00723 -0.00873 62 4XY 0.00531 0.00101 0.00168 0.00283 0.00081 63 4XZ 0.00122 0.00172 0.00164 0.00303 -0.00098 64 4YZ 0.00384 0.00190 0.00109 -0.00212 -0.00161 65 7 O 1S -0.00139 -0.00278 0.00234 -0.00267 -0.03523 66 2S -0.00280 0.00536 -0.00574 -0.01227 0.06044 67 2PX 0.14428 -0.02809 -0.07246 -0.00316 0.14892 68 2PY 0.03023 -0.00367 0.01215 0.00217 -0.05961 69 2PZ 0.22290 -0.09537 -0.05653 0.00235 -0.07722 70 3S 0.02307 0.02556 0.00068 0.06642 0.39584 71 3PX 0.12332 -0.02386 -0.08236 0.01572 0.22198 72 3PY 0.02543 -0.00557 -0.01120 0.03117 -0.11602 73 3PZ 0.18684 -0.10124 -0.07903 0.00379 -0.12366 74 4XX -0.00185 0.00327 0.01079 -0.00811 -0.01127 75 4YY -0.00393 -0.00054 0.00071 -0.00584 -0.00622 76 4ZZ 0.00010 -0.00419 -0.00840 -0.00723 -0.00871 77 4XY -0.00532 -0.00101 0.00168 -0.00283 -0.00081 78 4XZ 0.00122 0.00172 -0.00164 0.00303 -0.00099 79 4YZ -0.00385 -0.00190 0.00109 0.00212 0.00161 80 8 C 1S -0.01523 -0.00542 0.01860 0.05072 0.04031 81 2S 0.03411 0.01319 -0.03524 -0.06973 -0.05993 82 2PX -0.05718 -0.00434 0.04608 -0.03313 -0.15241 83 2PY 0.00312 -0.03287 -0.03365 -0.06025 -0.03637 84 2PZ 0.02529 0.03876 -0.04706 0.11942 -0.04798 85 3S 0.10899 0.02063 -0.17730 -0.71585 -0.59348 86 3PX -0.02210 -0.02594 0.02193 -0.08717 -0.44671 87 3PY 0.02797 -0.02364 -0.08183 -0.17707 -0.19607 88 3PZ 0.02883 0.06346 -0.06257 0.30543 -0.14414 89 4XX -0.00556 -0.01795 0.00210 0.00478 0.01317 90 4YY 0.00340 0.00589 -0.00052 -0.00146 -0.00288 91 4ZZ 0.00203 0.01139 0.00177 0.00822 -0.00116 92 4XY -0.00050 -0.00024 0.00225 0.00299 0.00991 93 4XZ -0.00338 0.00072 0.00244 0.00174 0.00968 94 4YZ 0.00107 0.00632 -0.00214 -0.01041 0.00651 95 9 C 1S -0.00348 0.03167 0.00832 0.02719 0.00343 96 2S 0.01741 -0.05158 -0.03448 -0.04909 -0.00935 97 2PX 0.06640 0.26800 0.00869 -0.03294 -0.01437 98 2PY 0.01030 0.10101 0.01609 -0.09798 0.02455 99 2PZ 0.02825 0.20408 -0.00736 -0.02052 0.02527 100 3S -0.04125 -0.26069 0.04361 -0.34766 -0.01698 101 3PX 0.02526 0.36642 0.05946 -0.03411 0.05825 102 3PY 0.03285 0.12825 0.01289 -0.18364 0.12774 103 3PZ 0.04939 0.25650 -0.03240 -0.05663 0.09966 104 4XX 0.00087 0.00903 -0.00213 -0.00056 -0.00670 105 4YY 0.00182 0.00179 -0.00282 0.01020 0.00341 106 4ZZ -0.00544 -0.00059 0.00975 -0.00432 0.00327 107 4XY -0.00104 0.00656 0.00028 -0.00489 0.00363 108 4XZ -0.01262 0.00174 0.02336 0.00573 0.00030 109 4YZ -0.00233 0.00341 0.00161 -0.00386 0.00826 110 10 C 1S -0.00441 -0.00397 -0.00288 0.02690 -0.00904 111 2S 0.00592 0.00444 0.00412 -0.05883 0.01100 112 2PX -0.17730 -0.13633 0.26963 0.03455 -0.04047 113 2PY -0.02495 -0.02816 -0.00023 -0.02257 -0.00658 114 2PZ -0.09843 -0.05717 0.14789 -0.05396 0.00360 115 3S 0.01077 0.05949 0.01164 -0.26623 0.09283 116 3PX -0.15463 -0.19103 0.36273 0.09816 -0.05705 117 3PY -0.01990 -0.01191 0.05723 -0.06463 0.00549 118 3PZ -0.09116 -0.09030 0.19671 -0.12530 -0.00109 119 4XX 0.00124 0.00930 -0.00020 0.00465 -0.00370 120 4YY 0.00054 0.00411 -0.00145 -0.00571 0.00208 121 4ZZ -0.00457 -0.01461 0.00053 0.00459 -0.00361 122 4XY 0.00736 0.01638 0.01474 -0.00572 0.00323 123 4XZ -0.00225 -0.00658 0.00122 -0.00281 -0.00102 124 4YZ 0.00243 0.00149 0.00737 0.00876 -0.00223 125 11 C 1S -0.00441 -0.00397 0.00288 0.02690 -0.00906 126 2S 0.00592 0.00444 -0.00412 -0.05883 0.01104 127 2PX -0.17736 -0.13645 -0.26955 0.03458 -0.04038 128 2PY 0.02496 0.02817 -0.00023 0.02256 0.00658 129 2PZ -0.09845 -0.05725 -0.14786 -0.05395 0.00362 130 3S 0.01077 0.05949 -0.01168 -0.26621 0.09295 131 3PX -0.15467 -0.19120 -0.36261 0.09822 -0.05692 132 3PY 0.01993 0.01196 0.05724 0.06460 -0.00557 133 3PZ -0.09118 -0.09039 -0.19667 -0.12531 -0.00095 134 4XX 0.00124 0.00930 0.00020 0.00465 -0.00370 135 4YY 0.00054 0.00411 0.00144 -0.00571 0.00207 136 4ZZ -0.00457 -0.01461 -0.00052 0.00459 -0.00361 137 4XY -0.00736 -0.01638 0.01475 0.00572 -0.00324 138 4XZ -0.00225 -0.00658 -0.00121 -0.00281 -0.00102 139 4YZ -0.00243 -0.00149 0.00737 -0.00876 0.00222 140 12 C 1S -0.00348 0.03167 -0.00834 0.02719 0.00343 141 2S 0.01742 -0.05157 0.03450 -0.04908 -0.00935 142 2PX 0.06632 0.26798 -0.00883 -0.03293 -0.01446 143 2PY -0.01027 -0.10102 0.01615 0.09799 -0.02449 144 2PZ 0.02820 0.20410 0.00725 -0.02054 0.02520 145 3S -0.04123 -0.26073 -0.04348 -0.34771 -0.01697 146 3PX 0.02517 0.36636 -0.05966 -0.03410 0.05817 147 3PY -0.03283 -0.12825 0.01296 0.18361 -0.12756 148 3PZ 0.04935 0.25657 0.03225 -0.05668 0.09950 149 4XX 0.00088 0.00903 0.00213 -0.00056 -0.00671 150 4YY 0.00182 0.00179 0.00282 0.01021 0.00341 151 4ZZ -0.00544 -0.00059 -0.00975 -0.00432 0.00328 152 4XY 0.00103 -0.00656 0.00028 0.00489 -0.00362 153 4XZ -0.01263 0.00173 -0.02336 0.00573 0.00030 154 4YZ 0.00233 -0.00340 0.00162 0.00386 -0.00825 155 13 C 1S -0.01524 -0.00543 -0.01859 0.05072 0.04033 156 2S 0.03411 0.01320 0.03524 -0.06973 -0.05994 157 2PX -0.05716 -0.00438 -0.04608 -0.03315 -0.15240 158 2PY -0.00312 0.03283 -0.03366 0.06028 0.03638 159 2PZ 0.02531 0.03877 0.04704 0.11941 -0.04799 160 3S 0.10904 0.02069 0.17730 -0.71579 -0.59388 161 3PX -0.02211 -0.02600 -0.02192 -0.08726 -0.44667 162 3PY -0.02796 0.02356 -0.08183 0.17719 0.19599 163 3PZ 0.02885 0.06347 0.06255 0.30540 -0.14428 164 4XX -0.00556 -0.01795 -0.00209 0.00478 0.01318 165 4YY 0.00340 0.00589 0.00052 -0.00145 -0.00288 166 4ZZ 0.00203 0.01139 -0.00177 0.00822 -0.00116 167 4XY 0.00050 0.00025 0.00225 -0.00299 -0.00991 168 4XZ -0.00337 0.00072 -0.00244 0.00174 0.00969 169 4YZ -0.00107 -0.00632 -0.00214 0.01041 -0.00650 170 14 H 1S -0.02806 -0.05351 0.01305 0.01043 0.07426 171 2S -0.08192 -0.16292 0.11707 0.30532 0.93742 172 15 H 1S 0.00888 0.00664 -0.01177 0.03538 0.01042 173 2S 0.01179 0.06046 -0.03628 0.48632 -0.06026 174 16 H 1S 0.00888 0.00665 0.01177 0.03538 0.01043 175 2S 0.01178 0.06048 0.03626 0.48632 -0.06010 176 17 H 1S 0.00581 0.02349 -0.00955 0.04242 -0.03099 177 2S -0.00162 0.14464 -0.04681 0.76304 0.02112 178 18 H 1S -0.00821 -0.02304 0.00739 0.03406 -0.01412 179 2S -0.00955 -0.07803 0.03742 0.43275 -0.12316 180 19 H 1S -0.00822 -0.02304 -0.00737 0.03406 -0.01412 181 2S -0.00956 -0.07804 -0.03736 0.43273 -0.12302 182 20 H 1S 0.01948 0.04356 0.05319 0.01143 -0.05489 183 2S 0.04739 0.11619 0.26504 0.58137 -0.36557 184 21 H 1S 0.01949 0.04354 -0.05321 0.01143 -0.05493 185 2S 0.04741 0.11604 -0.26511 0.58128 -0.36626 186 22 H 1S -0.02803 -0.05352 -0.01302 0.01043 0.07430 187 2S -0.08189 -0.16297 -0.11698 0.30530 0.93760 188 23 H 1S 0.00584 0.02351 0.00954 0.04242 -0.03097 189 2S -0.00157 0.14471 0.04672 0.76301 0.02100 46 47 48 49 50 V V V V V Eigenvalues -- 0.10698 0.11331 0.12969 0.13653 0.14143 1 1 C 1S -0.00002 0.06117 0.00000 0.08782 -0.00002 2 2S 0.00002 -0.08462 0.00000 -0.15531 0.00003 3 2PX -0.00002 0.11771 0.00001 0.24995 0.00003 4 2PY 0.35024 0.00009 0.27907 0.00001 0.02838 5 2PZ 0.00004 -0.20051 0.00002 -0.00570 0.00002 6 3S 0.00025 -1.04903 0.00002 -1.29785 0.00029 7 3PX -0.00006 0.28556 0.00002 0.64966 0.00009 8 3PY 0.83197 0.00021 0.61840 0.00000 0.00762 9 3PZ 0.00011 -0.52528 0.00007 -0.02549 0.00008 10 4XX 0.00000 0.00595 0.00000 0.00980 0.00000 11 4YY 0.00000 -0.00074 0.00000 -0.00007 0.00000 12 4ZZ 0.00000 0.00885 0.00000 0.00869 0.00000 13 4XY -0.02334 -0.00001 -0.01177 0.00000 0.00272 14 4XZ 0.00000 0.00706 0.00000 0.00658 0.00000 15 4YZ 0.01649 0.00000 0.01110 0.00000 0.00884 16 2 C 1S -0.05965 -0.01142 0.04209 0.02098 0.01257 17 2S 0.12837 0.00045 -0.05987 -0.05259 -0.02381 18 2PX -0.05221 0.07390 -0.15016 -0.00319 -0.18662 19 2PY 0.11648 0.05196 0.01515 -0.04360 -0.02111 20 2PZ 0.03872 -0.07502 0.07340 0.03079 -0.21287 21 3S 0.46431 0.32871 -0.66909 -0.28879 -0.07946 22 3PX 0.02593 0.09395 -0.40796 -0.06387 -0.25695 23 3PY 0.38575 0.17943 0.06679 -0.14763 0.11445 24 3PZ -0.16999 -0.14847 0.35588 0.05625 -0.41645 25 4XX -0.01064 0.00212 0.00751 0.00121 0.00292 26 4YY 0.00109 -0.00313 0.01281 -0.00334 -0.00095 27 4ZZ -0.00366 0.00080 -0.00282 0.00442 0.00449 28 4XY -0.00506 -0.00655 -0.00794 0.00421 -0.00665 29 4XZ 0.00751 -0.00231 0.00182 -0.00048 0.00677 30 4YZ -0.00083 0.00420 0.00696 -0.00181 -0.00658 31 3 C 1S 0.05963 -0.01140 -0.04208 0.02098 -0.01259 32 2S -0.12831 0.00041 0.05986 -0.05257 0.02384 33 2PX 0.05206 0.07399 0.15013 -0.00312 0.18648 34 2PY 0.11650 -0.05192 0.01519 0.04360 -0.02111 35 2PZ -0.03857 -0.07500 -0.07336 0.03086 0.21302 36 3S -0.46428 0.32860 0.66890 -0.28874 0.07970 37 3PX -0.02629 0.09404 0.40789 -0.06377 0.25660 38 3PY 0.38573 -0.17926 0.06689 0.14766 0.11431 39 3PZ 0.17031 -0.14837 -0.35579 0.05638 0.41684 40 4XX 0.01063 0.00212 -0.00751 0.00121 -0.00293 41 4YY -0.00108 -0.00313 -0.01281 -0.00334 0.00096 42 4ZZ 0.00366 0.00080 0.00283 0.00442 -0.00449 43 4XY -0.00508 0.00654 -0.00794 -0.00421 -0.00665 44 4XZ -0.00750 -0.00231 -0.00182 -0.00048 -0.00676 45 4YZ -0.00081 -0.00420 0.00697 0.00181 -0.00656 46 4 H 1S -0.00002 0.04422 0.00000 0.06468 -0.00001 47 2S -0.00017 0.61482 0.00004 1.44846 -0.00003 48 5 H 1S -0.00002 0.04785 0.00000 0.05233 -0.00002 49 2S -0.00023 1.08697 -0.00009 0.50256 -0.00028 50 6 O 1S -0.06463 0.00057 -0.04406 -0.00372 -0.00137 51 2S 0.10597 -0.00359 0.05085 -0.01054 -0.00172 52 2PX -0.02695 0.03807 -0.08537 -0.02031 -0.05939 53 2PY 0.11843 0.00677 0.04326 -0.00945 0.01524 54 2PZ 0.06125 0.01074 0.06022 -0.00687 -0.07919 55 3S 0.67863 -0.01982 0.59340 0.06541 0.01826 56 3PX -0.08058 0.01241 -0.08343 -0.06223 -0.06556 57 3PY 0.19578 -0.00145 0.16034 -0.02375 0.00243 58 3PZ 0.09347 0.05961 0.08932 -0.02049 -0.10283 59 4XX -0.03114 -0.00434 -0.01704 -0.00916 0.00574 60 4YY -0.00537 -0.00137 -0.01318 -0.00745 -0.00236 61 4ZZ -0.02318 -0.00059 -0.02015 -0.00535 -0.00951 62 4XY -0.00152 -0.00284 0.00349 0.00568 -0.00112 63 4XZ 0.01006 0.00781 0.00479 0.01006 0.00480 64 4YZ 0.00260 -0.00067 -0.00059 0.00049 -0.00112 65 7 O 1S 0.06467 0.00060 0.04406 -0.00372 0.00142 66 2S -0.10603 -0.00364 -0.05085 -0.01054 0.00165 67 2PX 0.02680 0.03811 0.08536 -0.02029 0.05927 68 2PY 0.11850 -0.00672 0.04327 0.00945 0.01533 69 2PZ -0.06117 0.01072 -0.06022 -0.00685 0.07924 70 3S -0.67904 -0.02016 -0.59342 0.06539 -0.01889 71 3PX 0.08036 0.01247 0.08342 -0.06221 0.06532 72 3PY 0.19590 0.00155 0.16037 0.02375 0.00264 73 3PZ -0.09335 0.05958 -0.08932 -0.02046 0.10291 74 4XX 0.03115 -0.00433 0.01703 -0.00917 -0.00572 75 4YY 0.00538 -0.00136 0.01318 -0.00745 0.00238 76 4ZZ 0.02319 -0.00058 0.02015 -0.00535 0.00953 77 4XY -0.00152 0.00284 0.00349 -0.00568 -0.00112 78 4XZ -0.01006 0.00780 -0.00479 0.01006 -0.00480 79 4YZ 0.00259 0.00067 -0.00059 -0.00049 -0.00113 80 8 C 1S -0.02923 -0.01233 0.01928 0.00454 -0.04707 81 2S 0.02905 -0.00143 -0.00083 0.00189 0.04158 82 2PX 0.00074 0.05181 -0.01853 0.00735 0.01712 83 2PY 0.04789 0.03258 -0.06461 -0.01578 -0.03759 84 2PZ -0.04354 -0.09435 0.05342 0.03689 -0.10318 85 3S 0.51542 0.33850 -0.53741 -0.15969 0.85681 86 3PX 0.06275 0.08192 -0.01399 0.01709 0.07137 87 3PY 0.05677 0.11561 0.00364 -0.11401 -0.26740 88 3PZ -0.11922 -0.24231 0.10718 0.12993 -0.33019 89 4XX -0.01050 -0.00091 0.00648 0.00238 0.00924 90 4YY 0.00013 -0.00333 -0.00411 0.00025 -0.01042 91 4ZZ 0.00395 -0.00043 0.00086 -0.00205 -0.00916 92 4XY -0.00025 0.00034 0.00054 -0.00614 -0.00035 93 4XZ -0.00293 -0.00663 -0.00062 0.00325 0.00023 94 4YZ 0.00075 0.00269 -0.00180 0.00231 -0.00642 95 9 C 1S -0.00149 -0.00360 0.01947 -0.03273 -0.03054 96 2S -0.00522 0.00103 -0.02573 0.04551 0.04947 97 2PX 0.08019 0.04435 -0.04855 -0.04472 -0.18814 98 2PY 0.07230 -0.03206 -0.17733 0.08183 -0.00099 99 2PZ 0.06626 0.00234 -0.05235 -0.02463 -0.14917 100 3S 0.10521 0.08327 -0.39276 0.47578 0.46979 101 3PX 0.04423 0.03014 -0.01521 -0.09577 -0.33427 102 3PY 0.14936 -0.07664 -0.54780 0.28660 0.04078 103 3PZ 0.19689 0.15066 -0.14195 -0.13683 -0.15760 104 4XX 0.00648 -0.00455 -0.00044 -0.00023 -0.01774 105 4YY -0.00221 0.00606 0.00274 -0.01080 0.00434 106 4ZZ -0.00395 -0.00187 0.00126 0.00310 0.00487 107 4XY 0.00282 0.00203 -0.00750 -0.00203 -0.01153 108 4XZ -0.00318 0.00377 0.00419 -0.00013 -0.00116 109 4YZ 0.00503 -0.00345 -0.00726 0.00068 -0.00366 110 10 C 1S 0.01617 0.03674 -0.00224 -0.01908 -0.01377 111 2S -0.03349 -0.05958 0.02813 0.00436 0.02945 112 2PX -0.06719 0.10176 0.10745 0.00498 0.20183 113 2PY 0.00880 -0.07368 -0.05257 0.06481 0.00842 114 2PZ -0.02434 -0.09857 -0.00792 0.09590 0.10410 115 3S -0.17998 -0.69161 -0.22795 0.41461 0.11475 116 3PX -0.10963 0.12228 0.19692 -0.04789 0.29515 117 3PY -0.07003 -0.28264 0.08668 0.09564 -0.05177 118 3PZ -0.09004 -0.20514 0.00624 0.18598 0.27484 119 4XX 0.00257 0.00748 0.00316 0.00337 -0.00695 120 4YY 0.00577 -0.00332 -0.01050 -0.00357 -0.00218 121 4ZZ -0.00581 -0.00016 0.00776 -0.00590 0.00592 122 4XY -0.00160 -0.00188 0.00205 0.00301 0.00637 123 4XZ -0.00045 -0.00187 0.00051 0.00517 0.00493 124 4YZ -0.00224 0.00462 0.00173 -0.01210 0.00573 125 11 C 1S -0.01617 0.03674 0.00223 -0.01907 0.01375 126 2S 0.03350 -0.05959 -0.02812 0.00434 -0.02943 127 2PX 0.06718 0.10177 -0.10744 0.00492 -0.20184 128 2PY 0.00876 0.07367 -0.05257 -0.06480 0.00840 129 2PZ 0.02439 -0.09859 0.00791 0.09586 -0.10413 130 3S 0.18018 -0.69163 0.22797 0.41450 -0.11438 131 3PX 0.10962 0.12235 -0.19690 -0.04795 -0.29519 132 3PY -0.07012 0.28260 0.08665 -0.09560 -0.05201 133 3PZ 0.09013 -0.20523 -0.00622 0.18583 -0.27487 134 4XX -0.00257 0.00748 -0.00316 0.00338 0.00695 135 4YY -0.00577 -0.00332 0.01050 -0.00357 0.00218 136 4ZZ 0.00581 -0.00015 -0.00776 -0.00590 -0.00593 137 4XY -0.00160 0.00188 0.00205 -0.00301 0.00637 138 4XZ 0.00046 -0.00187 -0.00051 0.00517 -0.00493 139 4YZ -0.00224 -0.00462 0.00173 0.01210 0.00573 140 12 C 1S 0.00148 -0.00360 -0.01946 -0.03272 0.03061 141 2S 0.00524 0.00102 0.02570 0.04550 -0.04959 142 2PX -0.08019 0.04436 0.04853 -0.04465 0.18818 143 2PY 0.07230 0.03208 -0.17731 -0.08183 -0.00093 144 2PZ -0.06630 0.00235 0.05237 -0.02456 0.14924 145 3S -0.10513 0.08315 0.39257 0.47557 -0.47084 146 3PX -0.04427 0.03016 0.01514 -0.09568 0.33451 147 3PY 0.14936 0.07670 -0.54766 -0.28663 0.04113 148 3PZ -0.19705 0.15062 0.14204 -0.13671 0.15772 149 4XX -0.00647 -0.00455 0.00044 -0.00022 0.01774 150 4YY 0.00221 0.00606 -0.00274 -0.01080 -0.00434 151 4ZZ 0.00395 -0.00187 -0.00126 0.00310 -0.00486 152 4XY 0.00282 -0.00203 -0.00750 0.00202 -0.01154 153 4XZ 0.00317 0.00377 -0.00419 -0.00012 0.00116 154 4YZ 0.00504 0.00345 -0.00726 -0.00069 -0.00366 155 13 C 1S 0.02920 -0.01231 -0.01928 0.00454 0.04705 156 2S -0.02900 -0.00145 0.00084 0.00188 -0.04155 157 2PX -0.00063 0.05183 0.01849 0.00733 -0.01737 158 2PY 0.04786 -0.03258 -0.06462 0.01579 -0.03755 159 2PZ 0.04361 -0.09430 -0.05345 0.03689 0.10301 160 3S -0.51506 0.33816 0.53753 -0.15978 -0.85673 161 3PX -0.06242 0.08197 0.01391 0.01697 -0.07194 162 3PY 0.05669 -0.11568 0.00354 0.11400 -0.26745 163 3PZ 0.11942 -0.24215 -0.10730 0.12995 0.32974 164 4XX 0.01049 -0.00090 -0.00648 0.00237 -0.00924 165 4YY -0.00013 -0.00333 0.00411 0.00025 0.01043 166 4ZZ -0.00395 -0.00043 -0.00086 -0.00204 0.00916 167 4XY -0.00024 -0.00034 0.00054 0.00614 -0.00036 168 4XZ 0.00293 -0.00663 0.00062 0.00325 -0.00023 169 4YZ 0.00075 -0.00269 -0.00180 -0.00232 -0.00642 170 14 H 1S -0.04189 -0.00867 0.01943 0.00231 0.03883 171 2S -0.27892 -0.13723 0.20470 -0.00772 -0.03539 172 15 H 1S -0.01113 0.01844 0.02396 -0.03545 0.03702 173 2S -0.20955 0.13059 0.80266 -0.62247 -0.25850 174 16 H 1S 0.01111 0.01844 -0.02395 -0.03546 -0.03701 175 2S 0.20944 0.13071 -0.80245 -0.62239 0.25939 176 17 H 1S -0.01967 -0.01370 -0.00124 -0.00358 0.02957 177 2S 0.28655 -0.42230 -0.31976 0.19894 0.61001 178 18 H 1S 0.00347 0.01067 -0.00164 -0.05628 0.01022 179 2S -0.11003 0.78424 -0.20065 -0.53870 0.12381 180 19 H 1S -0.00347 0.01067 0.00164 -0.05628 -0.01023 181 2S 0.10981 0.78416 0.20061 -0.53885 -0.12405 182 20 H 1S 0.05138 -0.01490 0.01759 0.01406 0.00563 183 2S 0.70606 -0.44533 -0.60507 0.33598 0.28245 184 21 H 1S -0.05133 -0.01492 -0.01757 0.01406 -0.00557 185 2S -0.70562 -0.44557 0.60535 0.33590 -0.28206 186 22 H 1S 0.04184 -0.00866 -0.01941 0.00230 -0.03877 187 2S 0.27817 -0.13715 -0.20454 -0.00765 0.03631 188 23 H 1S 0.01970 -0.01370 0.00121 -0.00359 -0.02963 189 2S -0.28638 -0.42253 0.31950 0.19887 -0.61084 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17116 0.17747 0.18605 1 1 C 1S 0.00329 0.04575 0.00003 -0.09951 -0.01799 2 2S 0.00360 -0.08262 -0.00005 0.16286 0.02229 3 2PX -0.12761 -0.25893 -0.00015 0.20271 -0.14235 4 2PY 0.00007 -0.00003 0.14256 0.00006 -0.00002 5 2PZ -0.01906 -0.09242 -0.00004 -0.17906 -0.37203 6 3S -0.00172 -0.50673 -0.00027 1.09623 0.18536 7 3PX -0.33583 -0.73017 -0.00041 0.62699 -0.39858 8 3PY 0.00013 -0.00007 0.31290 0.00012 -0.00009 9 3PZ -0.07153 -0.20989 -0.00008 -0.55703 -1.04636 10 4XX -0.00235 -0.00812 0.00000 -0.00408 -0.00232 11 4YY -0.00325 0.01760 0.00000 -0.01307 -0.01217 12 4ZZ 0.00157 -0.00658 0.00000 0.00481 0.01538 13 4XY 0.00000 0.00000 -0.00825 0.00000 0.00000 14 4XZ -0.00581 -0.00770 -0.00001 0.02568 0.00741 15 4YZ 0.00001 0.00000 0.00885 0.00000 0.00000 16 2 C 1S 0.01082 -0.01988 0.02836 -0.04000 0.02161 17 2S -0.00676 0.04549 -0.04859 0.05364 -0.04667 18 2PX 0.10262 -0.11934 -0.07356 -0.04092 0.02489 19 2PY 0.01139 0.04757 0.00579 0.08502 -0.07701 20 2PZ -0.11832 0.10411 0.05514 -0.02593 0.01245 21 3S -0.11314 0.11596 -0.30327 0.76933 -0.31499 22 3PX 0.28952 -0.22752 -0.24037 -0.10647 0.04045 23 3PY -0.07272 0.00850 -0.17625 0.40384 -0.13359 24 3PZ -0.30228 0.20464 0.23373 -0.09204 0.01471 25 4XX 0.00517 -0.00509 0.00198 -0.00809 0.00136 26 4YY -0.00737 0.00156 0.01034 0.00821 0.00170 27 4ZZ 0.00023 -0.00045 -0.00075 -0.00129 -0.00029 28 4XY -0.00585 0.01665 -0.00395 0.00031 -0.00090 29 4XZ -0.00598 0.00650 0.00024 0.01394 -0.00121 30 4YZ 0.01845 -0.01319 0.00494 0.00331 0.00891 31 3 C 1S 0.01079 -0.01987 -0.02833 -0.04004 0.02162 32 2S -0.00671 0.04547 0.04856 0.05370 -0.04671 33 2PX 0.10293 -0.11938 0.07354 -0.04088 0.02483 34 2PY -0.01142 -0.04758 0.00587 -0.08503 0.07702 35 2PZ -0.11806 0.10412 -0.05506 -0.02602 0.01244 36 3S -0.11284 0.11593 0.30270 0.76978 -0.31494 37 3PX 0.29001 -0.22761 0.24034 -0.10626 0.04032 38 3PY 0.07287 -0.00840 -0.17594 -0.40399 0.13381 39 3PZ -0.30182 0.20471 -0.23357 -0.09242 0.01478 40 4XX 0.00516 -0.00509 -0.00198 -0.00810 0.00137 41 4YY -0.00737 0.00156 -0.01034 0.00820 0.00171 42 4ZZ 0.00023 -0.00045 0.00075 -0.00129 -0.00029 43 4XY 0.00584 -0.01665 -0.00395 -0.00031 0.00090 44 4XZ -0.00599 0.00650 -0.00024 0.01394 -0.00121 45 4YZ -0.01845 0.01319 0.00495 -0.00331 -0.00891 46 4 H 1S -0.00341 -0.05622 -0.00002 0.01122 -0.01467 47 2S -0.41155 -0.74429 -0.00040 -0.11569 -1.05462 48 5 H 1S 0.01299 -0.01573 0.00001 0.01771 0.08548 49 2S 0.20439 0.72180 0.00039 -0.08734 1.35027 50 6 O 1S -0.03813 0.00159 -0.01861 0.06947 0.00896 51 2S 0.05734 -0.01161 0.01214 -0.09100 -0.02121 52 2PX 0.10411 -0.10891 -0.05685 0.00150 0.09362 53 2PY 0.07618 0.04642 0.04484 -0.22152 -0.06598 54 2PZ -0.03873 0.13128 0.02915 0.00770 0.00003 55 3S 0.48363 0.02084 0.28711 -0.92426 -0.09995 56 3PX 0.21302 -0.16691 -0.05283 -0.02624 0.20381 57 3PY 0.17387 0.11635 0.09539 -0.42276 -0.14246 58 3PZ -0.06330 0.22477 0.06193 0.02175 0.02651 59 4XX -0.00814 0.00388 -0.01304 0.02584 0.00140 60 4YY -0.00989 -0.00425 -0.00655 0.01811 0.00157 61 4ZZ -0.01324 -0.00247 -0.01267 0.03066 -0.00314 62 4XY -0.00024 0.00278 0.00089 -0.01121 -0.00682 63 4XZ -0.00501 -0.00641 0.00319 0.00716 0.00852 64 4YZ -0.00384 -0.00462 -0.00294 0.00497 -0.00581 65 7 O 1S -0.03812 0.00159 0.01858 0.06948 0.00895 66 2S 0.05733 -0.01161 -0.01211 -0.09100 -0.02122 67 2PX 0.10422 -0.10894 0.05685 0.00155 0.09358 68 2PY -0.07614 -0.04645 0.04473 0.22154 0.06594 69 2PZ -0.03866 0.13129 -0.02910 0.00767 0.00005 70 3S 0.48339 0.02097 -0.28666 -0.92449 -0.09978 71 3PX 0.21314 -0.16694 0.05287 -0.02620 0.20375 72 3PY -0.17380 -0.11641 0.09519 0.42283 0.14238 73 3PZ -0.06322 0.22480 -0.06185 0.02171 0.02655 74 4XX -0.00814 0.00387 0.01303 0.02585 0.00139 75 4YY -0.00989 -0.00425 0.00654 0.01812 0.00156 76 4ZZ -0.01322 -0.00248 0.01265 0.03067 -0.00315 77 4XY 0.00024 -0.00278 0.00089 0.01121 0.00682 78 4XZ -0.00501 -0.00641 -0.00319 0.00716 0.00852 79 4YZ 0.00384 0.00462 -0.00293 -0.00497 0.00581 80 8 C 1S 0.01706 0.03897 0.06427 0.03501 -0.03903 81 2S -0.03007 -0.02782 -0.07235 -0.03373 0.03698 82 2PX 0.15786 -0.05570 -0.01612 -0.05497 -0.03733 83 2PY 0.00025 -0.07094 0.09855 -0.04456 0.04708 84 2PZ 0.16145 -0.07814 0.02041 0.05217 0.03200 85 3S -0.21211 -0.75417 -1.06823 -0.65829 0.70963 86 3PX 0.37803 -0.04632 -0.01437 -0.00034 -0.24708 87 3PY -0.13093 -0.31188 0.25772 -0.20847 0.22656 88 3PZ 0.41196 -0.23346 0.12264 0.12096 0.22611 89 4XX 0.00221 0.00160 -0.00062 -0.00512 -0.00200 90 4YY -0.00559 0.00174 0.01863 -0.00106 0.00099 91 4ZZ 0.00608 0.00609 -0.00708 0.01326 -0.00684 92 4XY -0.00889 -0.00608 -0.00269 -0.00093 0.00490 93 4XZ -0.00389 -0.00511 0.00336 -0.00542 0.01151 94 4YZ -0.00481 0.01146 0.00139 -0.00219 -0.00464 95 9 C 1S -0.04519 -0.05847 -0.02851 -0.01729 0.03749 96 2S 0.06983 0.06895 0.02211 0.00508 -0.03987 97 2PX -0.03346 0.07516 -0.02979 0.03617 -0.09659 98 2PY 0.03743 0.07834 0.14599 0.00967 0.02412 99 2PZ -0.03490 -0.00052 -0.06725 -0.00615 0.03768 100 3S 0.65994 1.02673 0.65418 0.37462 -0.68215 101 3PX -0.13844 0.22412 0.02191 0.08374 -0.33936 102 3PY 0.22570 0.29888 0.38271 -0.04162 0.17117 103 3PZ -0.09660 -0.05402 -0.30907 0.04647 0.11937 104 4XX -0.00075 -0.00301 -0.00108 0.00552 0.00511 105 4YY 0.00119 -0.00442 -0.00834 -0.00335 -0.00751 106 4ZZ -0.00889 -0.00402 0.00301 -0.00636 0.00997 107 4XY -0.00617 0.00342 0.00653 -0.00456 -0.00421 108 4XZ 0.00174 0.00347 -0.00369 0.00433 -0.00187 109 4YZ -0.00435 0.00152 -0.00846 0.00226 0.00145 110 10 C 1S 0.01308 0.01667 -0.05173 0.00919 -0.02701 111 2S -0.01259 -0.02711 0.07407 -0.05187 0.02311 112 2PX -0.01408 -0.01532 -0.03873 -0.01965 0.03706 113 2PY -0.02646 -0.03868 0.06019 -0.00275 0.05871 114 2PZ 0.01397 -0.00083 0.09042 0.05612 0.04581 115 3S -0.23131 -0.28285 0.98574 -0.06020 0.43070 116 3PX 0.00315 -0.03102 -0.16751 -0.07068 0.01266 117 3PY -0.15328 -0.18999 0.02692 -0.02991 0.12415 118 3PZ 0.01335 -0.01088 0.38670 0.12331 0.06336 119 4XX -0.00026 0.00269 -0.00222 0.00544 0.00182 120 4YY -0.00131 -0.00181 -0.00012 -0.00691 0.00044 121 4ZZ 0.00415 -0.00060 -0.00304 -0.00484 -0.01049 122 4XY -0.00195 0.00874 -0.00116 0.00307 -0.00414 123 4XZ -0.00621 -0.00216 0.00125 0.00144 0.00566 124 4YZ -0.00479 -0.00657 0.00154 -0.00384 -0.01010 125 11 C 1S 0.01310 0.01666 0.05171 0.00922 -0.02700 126 2S -0.01264 -0.02710 -0.07402 -0.05190 0.02308 127 2PX -0.01436 -0.01533 0.03875 -0.01963 0.03707 128 2PY 0.02646 0.03865 0.06015 0.00278 -0.05871 129 2PZ 0.01382 -0.00082 -0.09044 0.05607 0.04582 130 3S -0.23146 -0.28263 -0.98555 -0.06069 0.43095 131 3PX 0.00275 -0.03102 0.16753 -0.07061 0.01280 132 3PY 0.15328 0.19001 0.02682 0.02996 -0.12395 133 3PZ 0.01293 -0.01087 -0.38673 0.12311 0.06320 134 4XX -0.00025 0.00269 0.00222 0.00544 0.00182 135 4YY -0.00130 -0.00180 0.00012 -0.00691 0.00045 136 4ZZ 0.00414 -0.00060 0.00303 -0.00484 -0.01049 137 4XY 0.00195 -0.00874 -0.00116 -0.00307 0.00414 138 4XZ -0.00622 -0.00216 -0.00125 0.00144 0.00566 139 4YZ 0.00480 0.00658 0.00154 0.00384 0.01010 140 12 C 1S -0.04515 -0.05848 0.02853 -0.01728 0.03745 141 2S 0.06978 0.06896 -0.02212 0.00508 -0.03981 142 2PX -0.03319 0.07514 0.02978 0.03619 -0.09662 143 2PY -0.03746 -0.07843 0.14597 -0.00960 -0.02419 144 2PZ -0.03469 -0.00052 0.06727 -0.00611 0.03763 145 3S 0.65930 1.02696 -0.65443 0.37425 -0.68166 146 3PX -0.13801 0.22408 -0.02195 0.08370 -0.33939 147 3PY -0.22576 -0.29917 0.38262 0.04181 -0.17160 148 3PZ -0.09629 -0.05402 0.30905 0.04668 0.11918 149 4XX -0.00073 -0.00301 0.00108 0.00552 0.00510 150 4YY 0.00119 -0.00443 0.00834 -0.00335 -0.00751 151 4ZZ -0.00890 -0.00401 -0.00300 -0.00636 0.00997 152 4XY 0.00616 -0.00342 0.00653 0.00456 0.00420 153 4XZ 0.00174 0.00347 0.00369 0.00433 -0.00187 154 4YZ 0.00435 -0.00152 -0.00846 -0.00226 -0.00145 155 13 C 1S 0.01710 0.03900 -0.06430 0.03497 -0.03897 156 2S -0.03011 -0.02786 0.07238 -0.03368 0.03689 157 2PX 0.15782 -0.05571 0.01608 -0.05497 -0.03739 158 2PY -0.00028 0.07088 0.09854 0.04461 -0.04708 159 2PZ 0.16158 -0.07816 -0.02050 0.05215 0.03198 160 3S -0.21280 -0.75450 1.06860 -0.65770 0.70873 161 3PX 0.37784 -0.04639 0.01419 -0.00035 -0.24736 162 3PY 0.13066 0.31173 0.25758 0.20857 -0.22651 163 3PZ 0.41238 -0.23351 -0.12284 0.12090 0.22608 164 4XX 0.00220 0.00161 0.00062 -0.00511 -0.00200 165 4YY -0.00557 0.00175 -0.01863 -0.00106 0.00100 166 4ZZ 0.00609 0.00609 0.00707 0.01326 -0.00684 167 4XY 0.00889 0.00608 -0.00270 0.00092 -0.00490 168 4XZ -0.00390 -0.00511 -0.00336 -0.00542 0.01151 169 4YZ 0.00480 -0.01146 0.00139 0.00220 0.00464 170 14 H 1S -0.03816 -0.00365 0.00966 -0.02973 0.02811 171 2S -0.61790 0.52301 0.28279 0.24402 -0.11885 172 15 H 1S 0.00257 -0.03416 -0.05455 -0.01236 -0.01798 173 2S -0.53265 -0.75058 -0.85838 -0.09867 0.03740 174 16 H 1S 0.00252 -0.03419 0.05453 -0.01233 -0.01802 175 2S -0.53242 -0.75105 0.85833 -0.09824 0.03662 176 17 H 1S 0.03953 -0.01064 0.01416 0.05410 -0.00010 177 2S 0.75675 0.04383 -0.34152 0.55015 -0.13798 178 18 H 1S 0.01343 -0.01263 0.02309 -0.01694 -0.06911 179 2S 0.14533 0.20814 0.87430 -0.11452 -0.42977 180 19 H 1S 0.01341 -0.01262 -0.02311 -0.01695 -0.06911 181 2S 0.14512 0.20829 -0.87442 -0.11496 -0.42996 182 20 H 1S -0.04902 0.05132 -0.00366 -0.05489 -0.01605 183 2S -0.37270 0.20917 -0.47835 -0.74145 0.29705 184 21 H 1S -0.04904 0.05132 0.00371 -0.05488 -0.01605 185 2S -0.37288 0.20901 0.47904 -0.74082 0.29687 186 22 H 1S -0.03822 -0.00364 -0.00963 -0.02974 0.02812 187 2S -0.61801 0.52322 -0.28265 0.24378 -0.11821 188 23 H 1S 0.03949 -0.01062 -0.01421 0.05410 -0.00011 189 2S 0.75621 0.04378 0.34104 0.55031 -0.13828 56 57 58 59 60 V V V V V Eigenvalues -- 0.19400 0.20105 0.20492 0.24265 0.24355 1 1 C 1S -0.00002 -0.00004 -0.09246 -0.00006 -0.01458 2 2S 0.00002 0.00006 0.16662 0.00009 0.02135 3 2PX -0.00002 0.00001 0.09378 0.00016 0.03320 4 2PY -0.01930 0.01877 -0.00002 -0.03367 0.00012 5 2PZ -0.00010 -0.00006 -0.04563 0.00047 0.10011 6 3S 0.00019 0.00049 1.24110 0.00087 0.19832 7 3PX -0.00004 0.00008 0.37439 0.00076 0.16015 8 3PY 0.10654 0.14108 -0.00012 -0.01071 -0.00009 9 3PZ -0.00030 -0.00019 -0.19019 0.00111 0.23576 10 4XX 0.00000 0.00001 0.01384 -0.00001 -0.00173 11 4YY -0.00001 -0.00001 -0.02296 0.00002 0.00291 12 4ZZ 0.00001 0.00000 0.00630 -0.00003 -0.00560 13 4XY 0.00137 0.00060 0.00000 -0.00014 0.00000 14 4XZ 0.00000 0.00000 0.01222 -0.00001 -0.00113 15 4YZ 0.00518 -0.00182 0.00000 0.00365 -0.00002 16 2 C 1S -0.03662 0.03645 0.05716 -0.04407 -0.00998 17 2S 0.03306 -0.06989 -0.09178 0.09118 0.02010 18 2PX -0.05388 -0.01196 0.04317 -0.04989 -0.03636 19 2PY -0.02958 -0.01772 -0.16546 -0.00988 0.02367 20 2PZ -0.14399 0.08259 0.03787 -0.12868 0.04021 21 3S 0.78163 -0.34326 -0.92133 0.67640 0.09463 22 3PX 0.08210 -0.12426 0.05281 0.08737 0.02555 23 3PY -0.18752 -0.34486 -0.40824 -0.09246 0.01527 24 3PZ -0.34437 0.24198 0.05994 -0.45869 0.03613 25 4XX 0.00082 0.00414 0.00226 -0.00540 -0.00332 26 4YY -0.01157 0.01006 0.00199 -0.00865 0.00158 27 4ZZ -0.00061 -0.00138 0.00317 0.00407 0.00008 28 4XY -0.00148 -0.00026 -0.01146 -0.00010 0.00580 29 4XZ 0.00300 -0.00037 -0.00397 0.00711 0.00056 30 4YZ -0.00508 0.00544 0.00231 -0.00460 -0.00355 31 3 C 1S 0.03664 -0.03639 0.05720 0.04395 -0.01037 32 2S -0.03310 0.06979 -0.09186 -0.09096 0.02092 33 2PX 0.05388 0.01199 0.04316 0.04951 -0.03676 34 2PY -0.02952 -0.01755 0.16549 -0.01018 -0.02354 35 2PZ 0.14405 -0.08254 0.03797 0.12905 0.03908 36 3S -0.78197 0.34230 -0.92162 -0.67503 0.10091 37 3PX -0.08215 0.12430 0.05268 -0.08715 0.02649 38 3PY -0.18738 -0.34441 0.40865 -0.09280 -0.01408 39 3PZ 0.34445 -0.24191 0.06029 0.45895 0.03203 40 4XX -0.00081 -0.00413 0.00226 0.00537 -0.00337 41 4YY 0.01157 -0.01006 0.00200 0.00866 0.00150 42 4ZZ 0.00061 0.00138 0.00317 -0.00407 0.00012 43 4XY -0.00148 -0.00025 0.01146 -0.00016 -0.00580 44 4XZ -0.00300 0.00036 -0.00397 -0.00710 0.00062 45 4YZ -0.00509 0.00544 -0.00232 -0.00457 0.00359 46 4 H 1S 0.00000 0.00002 0.04982 -0.00003 -0.00447 47 2S -0.00028 -0.00023 -0.26545 0.00086 0.17489 48 5 H 1S 0.00002 0.00001 0.00788 -0.00019 -0.04051 49 2S 0.00029 -0.00002 -0.49373 -0.00204 -0.44005 50 6 O 1S 0.00019 -0.00067 0.00818 0.00088 0.00927 51 2S -0.00341 -0.00882 -0.00033 0.01613 -0.02810 52 2PX -0.02404 -0.02807 0.15027 0.02031 -0.05779 53 2PY 0.03248 -0.00583 -0.14779 0.03150 -0.00759 54 2PZ -0.02513 0.03224 -0.11258 -0.04665 -0.01704 55 3S 0.00629 0.05803 -0.14913 -0.09390 -0.05992 56 3PX -0.05561 -0.05070 0.28473 -0.03017 -0.07324 57 3PY 0.04016 0.04262 -0.28972 0.00695 -0.01678 58 3PZ -0.02810 0.06515 -0.22974 -0.05042 -0.02633 59 4XX 0.00247 -0.00367 0.00273 0.00230 0.00254 60 4YY 0.00298 -0.00135 0.00827 0.00876 -0.00359 61 4ZZ -0.00797 -0.00102 0.00478 -0.00040 -0.00020 62 4XY -0.00519 0.00068 0.00006 -0.00496 0.00119 63 4XZ 0.00315 -0.00126 0.00604 0.00464 -0.00211 64 4YZ 0.00420 -0.00002 0.00568 0.00377 0.00024 65 7 O 1S -0.00017 0.00067 0.00817 -0.00079 0.00927 66 2S 0.00338 0.00882 -0.00034 -0.01641 -0.02795 67 2PX 0.02410 0.02821 0.15022 -0.02090 -0.05765 68 2PY 0.03257 -0.00570 0.14779 0.03156 0.00729 69 2PZ 0.02512 -0.03233 -0.11253 0.04652 -0.01740 70 3S -0.00648 -0.05810 -0.14898 0.09324 -0.06074 71 3PX 0.05573 0.05099 0.28466 0.02939 -0.07361 72 3PY 0.04034 0.04288 0.28965 0.00710 0.01666 73 3PZ 0.02809 -0.06533 -0.22964 0.05023 -0.02667 74 4XX -0.00246 0.00367 0.00272 -0.00227 0.00256 75 4YY -0.00298 0.00135 0.00827 -0.00879 -0.00350 76 4ZZ 0.00797 0.00102 0.00477 0.00040 -0.00020 77 4XY -0.00519 0.00068 -0.00006 -0.00497 -0.00114 78 4XZ -0.00315 0.00127 0.00604 -0.00466 -0.00207 79 4YZ 0.00420 -0.00002 -0.00568 0.00377 -0.00027 80 8 C 1S 0.08779 -0.01907 0.00819 0.02402 -0.04406 81 2S -0.08622 -0.03223 -0.01107 -0.01263 0.02668 82 2PX -0.14728 0.10558 0.07223 0.15311 -0.09322 83 2PY -0.04493 -0.05454 -0.00297 -0.10750 0.03986 84 2PZ -0.04646 0.06569 -0.08686 0.20696 0.05235 85 3S -1.47207 0.84471 -0.08644 -0.48629 1.00292 86 3PX -0.50019 0.15956 0.16585 0.76430 -0.68480 87 3PY 0.03267 -0.55654 -0.09291 -0.31530 0.23856 88 3PZ -0.21353 0.44625 -0.29614 0.72510 0.53516 89 4XX 0.00863 0.00154 0.00972 0.00639 -0.01388 90 4YY 0.00892 -0.00364 -0.00164 -0.00530 0.00180 91 4ZZ 0.00589 0.00082 -0.00678 0.00589 0.00489 92 4XY -0.00329 0.00141 -0.01022 0.00507 0.00903 93 4XZ -0.00410 -0.00332 -0.00429 -0.00490 0.02199 94 4YZ -0.00133 0.00432 0.01344 0.00425 -0.00908 95 9 C 1S -0.03146 -0.05075 -0.04994 -0.02318 0.03336 96 2S 0.05346 0.10508 0.06680 0.02904 -0.03717 97 2PX -0.02320 -0.02594 0.06355 0.00818 -0.16161 98 2PY -0.02492 0.10984 0.03912 -0.04348 0.20710 99 2PZ -0.04457 0.02305 -0.03733 -0.05936 0.09874 100 3S 0.26463 0.43575 0.83373 0.55249 -0.61701 101 3PX 0.09869 -0.32122 0.06284 -0.02537 -0.70518 102 3PY 0.14338 0.81640 0.15112 -0.17558 1.01643 103 3PZ 0.01842 -0.06001 -0.08954 -0.23509 0.48453 104 4XX -0.00813 -0.00182 -0.00988 -0.00006 0.00495 105 4YY 0.00370 0.00090 0.00073 0.01208 0.00162 106 4ZZ -0.00299 -0.00890 -0.00052 -0.01495 -0.00220 107 4XY 0.00487 -0.00628 0.00613 -0.00761 -0.00506 108 4XZ 0.00290 0.00991 -0.00114 0.00510 0.00090 109 4YZ 0.00386 0.00693 -0.00608 -0.00645 0.00239 110 10 C 1S 0.03359 0.07094 0.01926 -0.02434 0.01717 111 2S -0.07484 -0.13387 -0.00755 0.02789 -0.03095 112 2PX 0.01852 0.06365 0.03705 -0.00552 0.03425 113 2PY -0.04170 -0.02078 -0.04212 -0.07482 -0.11567 114 2PZ -0.06598 -0.04134 -0.05675 0.07733 -0.10113 115 3S -0.35129 -0.57430 -0.43246 0.54251 -0.53208 116 3PX 0.18152 0.46547 0.05075 -0.14548 0.32061 117 3PY -0.24649 -0.34630 -0.20206 -0.30423 -0.40752 118 3PZ -0.38903 -0.56921 -0.07888 0.32965 -0.42579 119 4XX -0.00324 0.00007 0.00029 0.00183 -0.00029 120 4YY 0.00175 0.01706 0.00030 -0.01366 0.00993 121 4ZZ 0.00321 0.00279 0.00444 0.00724 -0.01126 122 4XY 0.00130 0.00466 0.00361 -0.00082 -0.00442 123 4XZ 0.00114 -0.00200 -0.00175 -0.00591 0.01038 124 4YZ -0.00246 -0.00578 0.00419 0.00513 -0.00701 125 11 C 1S -0.03359 -0.07092 0.01934 0.02449 0.01696 126 2S 0.07485 0.13386 -0.00770 -0.02819 -0.03072 127 2PX -0.01848 -0.06360 0.03711 0.00582 0.03407 128 2PY -0.04171 -0.02073 0.04213 -0.07378 0.11629 129 2PZ 0.06601 0.04128 -0.05683 -0.07824 -0.10031 130 3S 0.35132 0.57393 -0.43327 -0.54720 -0.52745 131 3PX -0.18158 -0.46541 0.05124 0.14840 0.31892 132 3PY -0.24644 -0.34600 0.20239 -0.30062 0.40991 133 3PZ 0.38912 0.56912 -0.07952 -0.33353 -0.42222 134 4XX 0.00324 -0.00007 0.00029 -0.00183 -0.00027 135 4YY -0.00175 -0.01706 0.00031 0.01375 0.00982 136 4ZZ -0.00321 -0.00279 0.00444 -0.00735 -0.01121 137 4XY 0.00130 0.00466 -0.00361 -0.00078 0.00444 138 4XZ -0.00114 0.00200 -0.00175 0.00600 0.01032 139 4YZ -0.00245 -0.00578 -0.00418 0.00519 0.00695 140 12 C 1S 0.03146 0.05071 -0.04999 0.02350 0.03316 141 2S -0.05345 -0.10503 0.06689 -0.02940 -0.03693 142 2PX 0.02319 0.02596 0.06352 -0.00968 -0.16150 143 2PY -0.02494 0.10979 -0.03923 -0.04531 -0.20675 144 2PZ 0.04459 -0.02309 -0.03730 0.06023 0.09826 145 3S -0.26449 -0.43519 0.83420 -0.55853 -0.61179 146 3PX -0.09874 0.32117 0.06264 0.01888 -0.70561 147 3PY 0.14331 0.81611 -0.15187 -0.18468 -1.01496 148 3PZ -0.01841 0.05995 -0.08949 0.23952 0.48287 149 4XX 0.00813 0.00182 -0.00988 0.00012 0.00495 150 4YY -0.00370 -0.00090 0.00073 -0.01207 0.00173 151 4ZZ 0.00299 0.00890 -0.00053 0.01492 -0.00234 152 4XY 0.00487 -0.00629 -0.00613 -0.00756 0.00514 153 4XZ -0.00290 -0.00991 -0.00113 -0.00509 0.00095 154 4YZ 0.00386 0.00693 0.00607 -0.00647 -0.00235 155 13 C 1S -0.08780 0.01907 0.00819 -0.02442 -0.04392 156 2S 0.08624 0.03223 -0.01112 0.01287 0.02664 157 2PX 0.14728 -0.10553 0.07225 -0.15391 -0.09197 158 2PY -0.04493 -0.05456 0.00301 -0.10793 -0.03851 159 2PZ 0.04648 -0.06578 -0.08686 -0.20645 0.05427 160 3S 1.47225 -0.84454 -0.08611 0.49545 0.99995 161 3PX 0.50014 -0.15947 0.16576 -0.77043 -0.67855 162 3PY 0.03270 -0.55663 0.09330 -0.31765 -0.23398 163 3PZ 0.21353 -0.44635 -0.29603 -0.72012 0.54186 164 4XX -0.00863 -0.00153 0.00972 -0.00652 -0.01382 165 4YY -0.00893 0.00364 -0.00164 0.00532 0.00172 166 4ZZ -0.00589 -0.00083 -0.00677 -0.00584 0.00496 167 4XY -0.00328 0.00142 0.01022 0.00499 -0.00906 168 4XZ 0.00410 0.00332 -0.00429 0.00510 0.02194 169 4YZ -0.00133 0.00431 -0.01344 0.00433 0.00904 170 14 H 1S 0.02803 0.00751 0.01024 -0.01872 0.04084 171 2S 1.18388 -0.40835 -0.00556 -0.73482 0.09379 172 15 H 1S -0.01767 -0.02933 -0.01684 0.06534 -0.01013 173 2S -0.23881 -1.09203 -0.51476 0.08231 -0.92584 174 16 H 1S 0.01766 0.02931 -0.01689 -0.06543 -0.00948 175 2S 0.23865 1.09148 -0.51576 -0.09041 -0.92520 176 17 H 1S -0.01617 -0.02378 -0.06126 -0.05116 0.06300 177 2S -0.34062 -0.39779 -0.36431 -1.25793 0.10266 178 18 H 1S -0.02118 -0.03314 0.02720 -0.02518 -0.02392 179 2S -0.72843 -1.10089 0.44776 0.31899 0.85982 180 19 H 1S 0.02116 0.03315 0.02717 0.02497 -0.02414 181 2S 0.72830 1.10133 0.44649 -0.31118 0.86343 182 20 H 1S 0.02483 -0.02100 0.00538 0.03984 0.00271 183 2S 0.57224 -0.65973 0.85408 0.70648 -0.02819 184 21 H 1S -0.02484 0.02101 0.00536 -0.03985 0.00307 185 2S -0.57184 0.66065 0.85334 -0.70716 -0.02200 186 22 H 1S -0.02801 -0.00749 0.01027 0.01908 0.04071 187 2S -1.18390 0.40838 -0.00533 0.73561 0.08768 188 23 H 1S 0.01615 0.02372 -0.06128 0.05175 0.06246 189 2S 0.34042 0.39738 -0.36446 1.25895 0.09088 61 62 63 64 65 V V V V V Eigenvalues -- 0.24619 0.30902 0.31327 0.32776 0.36082 1 1 C 1S 0.00001 0.00000 0.00013 0.00000 0.00000 2 2S -0.00001 0.00002 -0.01903 -0.00001 -0.00001 3 2PX -0.00002 0.00001 -0.01405 0.00000 0.00000 4 2PY -0.06304 -0.01112 0.00001 -0.06470 0.29535 5 2PZ -0.00007 0.00003 -0.04375 -0.00001 0.00000 6 3S -0.00012 0.00001 -0.00767 0.00000 0.00000 7 3PX -0.00009 0.00000 0.00351 -0.00002 0.00000 8 3PY -0.18096 -0.05554 0.00015 -0.85624 -0.19902 9 3PZ -0.00017 0.00007 -0.08603 -0.00006 -0.00002 10 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.00697 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 13 4XY 0.00488 0.00230 0.00000 0.00643 -0.01143 14 4XZ 0.00000 0.00000 0.00440 0.00000 0.00000 15 4YZ -0.00273 0.00203 0.00000 -0.01036 0.01192 16 2 C 1S -0.00429 0.01453 -0.00823 0.00865 0.11225 17 2S 0.01701 -0.01403 0.02863 0.03132 -0.11062 18 2PX -0.03040 0.02567 -0.00696 -0.18361 0.15327 19 2PY 0.02938 0.02686 -0.00362 0.24393 0.19587 20 2PZ -0.02096 0.08431 -0.04195 0.09681 -0.21339 21 3S -0.04139 -0.32885 0.19169 -0.97548 -2.60156 22 3PX -0.13790 -0.15985 0.05244 -0.73808 1.05209 23 3PY 0.18354 0.14200 0.09879 1.66699 2.06228 24 3PZ -0.02728 0.20681 0.00894 0.27004 -0.88748 25 4XX -0.00316 -0.00035 0.00190 -0.01002 -0.00556 26 4YY 0.00320 0.00570 0.00559 0.02375 0.02721 27 4ZZ 0.00164 0.00130 -0.00293 -0.00219 -0.01325 28 4XY 0.00075 -0.00145 0.00810 -0.00444 -0.00112 29 4XZ 0.00401 -0.00167 -0.00489 0.01471 -0.00925 30 4YZ -0.00216 -0.00020 0.00149 -0.00158 -0.00572 31 3 C 1S 0.00430 -0.01450 -0.00825 -0.00865 -0.11225 32 2S -0.01701 0.01396 0.02867 -0.03132 0.11062 33 2PX 0.03046 -0.02563 -0.00707 0.18358 -0.15329 34 2PY 0.02940 0.02689 0.00354 0.24391 0.19584 35 2PZ 0.02087 -0.08425 -0.04210 -0.09681 0.21339 36 3S 0.04144 0.32835 0.19166 0.97565 2.60165 37 3PX 0.13794 0.15977 0.05251 0.73808 -1.05211 38 3PY 0.18348 0.14225 -0.09942 1.66693 2.06223 39 3PZ 0.02722 -0.20682 0.00858 -0.27003 0.88746 40 4XX 0.00316 0.00035 0.00190 0.01003 0.00556 41 4YY -0.00320 -0.00571 0.00559 -0.02375 -0.02722 42 4ZZ -0.00164 -0.00129 -0.00293 0.00219 0.01325 43 4XY 0.00076 -0.00143 -0.00810 -0.00444 -0.00112 44 4XZ -0.00402 0.00168 -0.00488 -0.01471 0.00925 45 4YZ -0.00217 -0.00020 -0.00149 -0.00158 -0.00572 46 4 H 1S 0.00000 -0.00001 0.00643 0.00000 0.00000 47 2S -0.00012 0.00005 -0.05356 -0.00002 -0.00001 48 5 H 1S 0.00003 0.00000 0.00599 0.00000 0.00000 49 2S 0.00030 -0.00011 0.14197 0.00005 0.00004 50 6 O 1S 0.00132 -0.00122 0.00154 -0.02358 0.03925 51 2S -0.00468 -0.01813 -0.00377 0.05431 -0.03341 52 2PX 0.04213 0.00289 0.00298 0.21625 -0.16465 53 2PY -0.01424 0.00236 -0.02435 -0.06555 -0.02550 54 2PZ -0.04519 -0.00864 -0.00937 -0.16650 0.12800 55 3S 0.00079 0.09539 -0.03488 0.26959 -0.84723 56 3PX 0.08038 0.05445 -0.00943 0.49679 -0.33970 57 3PY -0.03655 -0.01117 -0.00027 -0.17505 -0.32101 58 3PZ -0.08429 -0.02329 0.00648 -0.38034 0.18913 59 4XX 0.00169 -0.00601 -0.00191 -0.00128 0.01997 60 4YY -0.00167 -0.00750 0.00103 -0.00968 -0.00063 61 4ZZ -0.00068 -0.00461 0.00169 0.00103 0.01927 62 4XY 0.00030 -0.00139 0.00136 0.01679 0.02191 63 4XZ -0.00027 -0.00129 0.00113 0.00127 0.01215 64 4YZ -0.00106 -0.00623 -0.00158 -0.01241 -0.01490 65 7 O 1S -0.00133 0.00121 0.00154 0.02359 -0.03925 66 2S 0.00472 0.01814 -0.00373 -0.05432 0.03340 67 2PX -0.04205 -0.00287 0.00305 -0.21625 0.16463 68 2PY -0.01425 0.00231 0.02439 -0.06554 -0.02549 69 2PZ 0.04520 0.00863 -0.00942 0.16651 -0.12801 70 3S -0.00072 -0.09529 -0.03503 -0.26963 0.84724 71 3PX -0.08029 -0.05440 -0.00935 -0.49680 0.33969 72 3PY -0.03659 -0.01117 0.00036 -0.17506 -0.32101 73 3PZ 0.08432 0.02325 0.00637 0.38037 -0.18914 74 4XX -0.00169 0.00602 -0.00190 0.00128 -0.01997 75 4YY 0.00168 0.00750 0.00104 0.00968 0.00063 76 4ZZ 0.00069 0.00460 0.00170 -0.00103 -0.01927 77 4XY 0.00030 -0.00139 -0.00137 0.01679 0.02191 78 4XZ 0.00028 0.00129 0.00113 -0.00127 -0.01215 79 4YZ -0.00106 -0.00623 0.00158 -0.01241 -0.01490 80 8 C 1S 0.05943 0.01668 0.01249 0.00698 0.00837 81 2S -0.05775 -0.02190 -0.01000 0.01210 -0.01310 82 2PX 0.14309 0.11253 0.01324 -0.09756 -0.00185 83 2PY 0.29633 -0.15954 -0.06847 -0.02780 -0.01761 84 2PZ -0.02844 -0.22660 -0.02475 0.02879 0.03894 85 3S -1.11094 -0.25590 -0.51141 -0.31947 -0.07742 86 3PX 0.59010 0.51219 0.10933 -0.07409 0.06489 87 3PY 1.32112 -0.63060 -0.30086 -0.10507 -0.09039 88 3PZ -0.15623 -0.94676 0.15577 0.00516 0.14700 89 4XX -0.00651 -0.00254 -0.00217 -0.01204 0.00278 90 4YY 0.02614 -0.00967 0.01131 -0.00064 -0.00020 91 4ZZ -0.01183 0.01311 -0.00873 0.01074 0.00126 92 4XY 0.00498 0.00272 -0.02329 -0.00288 -0.00109 93 4XZ -0.00502 -0.01267 0.00485 -0.00761 -0.00044 94 4YZ -0.00354 -0.00338 0.00082 0.00124 -0.00082 95 9 C 1S -0.00746 -0.05376 0.05328 -0.01463 0.00336 96 2S 0.02689 0.05841 -0.04678 -0.00766 0.05228 97 2PX -0.03208 0.17865 0.08209 0.03437 0.01085 98 2PY -0.05467 -0.02951 0.11841 0.01629 -0.00552 99 2PZ -0.03097 0.00834 -0.23082 0.00423 0.01702 100 3S -0.14684 1.37232 -1.51017 0.48569 -0.40536 101 3PX 0.07851 0.68476 0.54823 -0.03387 0.04561 102 3PY -0.16654 -0.08536 0.85486 -0.25439 0.19891 103 3PZ -0.40806 -0.17610 -1.39342 0.19628 -0.21412 104 4XX 0.00227 -0.00919 -0.00148 0.01277 -0.00581 105 4YY -0.00494 0.01936 -0.00164 -0.00766 0.00221 106 4ZZ 0.00119 -0.01632 0.01053 -0.00637 0.00628 107 4XY 0.01346 0.00903 0.00608 -0.01142 -0.01238 108 4XZ -0.00317 0.01235 0.00191 -0.00071 -0.00371 109 4YZ -0.01959 -0.01494 -0.01651 0.00290 -0.00761 110 10 C 1S -0.00950 -0.04295 -0.06230 0.02364 -0.01310 111 2S 0.01339 0.04275 0.03060 -0.03284 0.00373 112 2PX 0.11958 -0.07724 0.04847 -0.03548 -0.01064 113 2PY -0.04892 -0.18664 0.05077 0.01197 0.02888 114 2PZ -0.10834 -0.02083 -0.14260 0.04259 -0.04885 115 3S 0.26524 1.30658 2.01925 -0.68386 0.54448 116 3PX 0.36777 -0.28606 0.37835 -0.12934 0.05811 117 3PY -0.30050 -1.33910 0.73390 0.23325 -0.15267 118 3PZ -0.53927 0.07642 -1.14749 0.32743 -0.41412 119 4XX -0.00398 0.00612 0.00312 0.00155 -0.00583 120 4YY -0.00517 -0.02133 0.00645 0.00184 0.00663 121 4ZZ 0.00859 0.01229 -0.02161 -0.00584 -0.00080 122 4XY 0.00522 0.00130 -0.01274 -0.00258 -0.00100 123 4XZ 0.00141 -0.01741 0.00250 0.00158 -0.01059 124 4YZ -0.00428 0.00189 0.03033 0.00043 -0.00275 125 11 C 1S 0.00947 0.04306 -0.06222 -0.02367 0.01309 126 2S -0.01336 -0.04281 0.03052 0.03285 -0.00373 127 2PX -0.11964 0.07714 0.04862 0.03552 0.01065 128 2PY -0.04905 -0.18656 -0.05114 0.01195 0.02889 129 2PZ 0.10843 0.02111 -0.14257 -0.04263 0.04885 130 3S -0.26435 -1.31015 2.01697 0.68470 -0.54416 131 3PX -0.36815 0.28527 0.37888 0.12952 -0.05810 132 3PY -0.30099 -1.33782 -0.73652 0.23287 -0.15276 133 3PZ 0.53963 -0.07426 -1.14774 -0.32791 0.41397 134 4XX 0.00398 -0.00613 0.00311 -0.00155 0.00583 135 4YY 0.00515 0.02132 0.00649 -0.00184 -0.00662 136 4ZZ -0.00858 -0.01225 -0.02162 0.00583 0.00080 137 4XY 0.00521 0.00129 0.01274 -0.00257 -0.00100 138 4XZ -0.00143 0.01740 0.00253 -0.00157 0.01059 139 4YZ -0.00430 0.00194 -0.03033 0.00041 -0.00275 140 12 C 1S 0.00744 0.05366 0.05338 0.01465 -0.00336 141 2S -0.02685 -0.05832 -0.04687 0.00763 -0.05229 142 2PX 0.03229 -0.17883 0.08178 -0.03433 -0.01083 143 2PY -0.05445 -0.02929 -0.11849 0.01626 -0.00551 144 2PZ 0.03083 -0.00794 -0.23083 -0.00435 -0.01708 145 3S 0.14733 -1.36959 -1.51276 -0.48631 0.40510 146 3PX -0.07759 -0.68584 0.54700 0.03407 -0.04549 147 3PY -0.16544 -0.08382 -0.85519 -0.25472 0.19887 148 3PZ 0.40736 0.17852 -1.39320 -0.19683 0.21393 149 4XX -0.00228 0.00920 -0.00146 -0.01277 0.00581 150 4YY 0.00494 -0.01936 -0.00167 0.00766 -0.00221 151 4ZZ -0.00118 0.01630 0.01056 0.00637 -0.00628 152 4XY 0.01346 0.00904 -0.00606 -0.01142 -0.01238 153 4XZ 0.00317 -0.01236 0.00189 0.00071 0.00371 154 4YZ -0.01958 -0.01496 0.01649 0.00290 -0.00761 155 13 C 1S -0.05937 -0.01671 0.01247 -0.00698 -0.00837 156 2S 0.05771 0.02192 -0.00997 -0.01212 0.01309 157 2PX -0.14299 -0.11257 0.01306 0.09760 0.00186 158 2PY 0.29639 -0.15963 0.06815 -0.02782 -0.01763 159 2PZ 0.02830 0.22667 -0.02433 -0.02875 -0.03893 160 3S 1.10964 0.25694 -0.51114 0.31928 0.07731 161 3PX -0.58936 -0.51248 0.10853 0.07418 -0.06483 162 3PY 1.32148 -0.63099 0.29964 -0.10492 -0.09035 163 3PZ 0.15530 0.94657 0.15758 -0.00508 -0.14701 164 4XX 0.00652 0.00254 -0.00217 0.01204 -0.00278 165 4YY -0.02614 0.00965 0.01133 0.00064 0.00020 166 4ZZ 0.01182 -0.01309 -0.00876 -0.01074 -0.00126 167 4XY 0.00499 0.00267 0.02330 -0.00287 -0.00108 168 4XZ 0.00499 0.01267 0.00486 0.00761 0.00044 169 4YZ -0.00355 -0.00339 -0.00083 0.00123 -0.00083 170 14 H 1S -0.04835 -0.01528 -0.04373 -0.03542 0.00841 171 2S -0.64408 0.21853 0.05673 0.27860 -0.02786 172 15 H 1S -0.03878 0.08096 -0.02046 -0.03615 0.00345 173 2S 0.08248 -0.13471 -0.41159 -0.05223 -0.10824 174 16 H 1S 0.03879 -0.08092 -0.02063 0.03615 -0.00346 175 2S -0.08145 0.13535 -0.41142 0.05214 0.10830 176 17 H 1S 0.04660 -0.01700 -0.03053 -0.05336 -0.00450 177 2S 0.26951 0.56861 0.21326 -0.25663 -0.22465 178 18 H 1S -0.01222 -0.06683 0.07514 -0.00952 -0.02509 179 2S -0.72886 -0.16896 0.17861 0.14621 -0.17460 180 19 H 1S 0.01225 0.06670 0.07526 0.00955 0.02510 181 2S 0.72788 0.16862 0.17884 -0.14618 0.17458 182 20 H 1S -0.00357 -0.02759 0.00639 0.01372 -0.07843 183 2S 0.12654 -0.28545 -0.27858 0.40265 1.20097 184 21 H 1S 0.00357 0.02759 0.00644 -0.01372 0.07844 185 2S -0.12674 0.28609 -0.27774 -0.40286 -1.20110 186 22 H 1S 0.04830 0.01539 -0.04370 0.03542 -0.00843 187 2S 0.64397 -0.21871 0.05620 -0.27865 0.02787 188 23 H 1S -0.04668 0.01703 -0.03049 0.05333 0.00449 189 2S -0.26950 -0.56902 0.21206 0.25677 0.22468 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 0.00000 0.00308 0.00000 0.00517 0.01468 2 2S 0.00002 -0.27364 -0.00013 -0.24904 -0.14791 3 2PX 0.00000 -0.26060 -0.00013 -0.50225 -0.29209 4 2PY 0.12251 -0.00010 0.26906 -0.00006 0.00000 5 2PZ -0.00001 0.27983 0.00016 0.29451 0.07491 6 3S -0.00005 0.71537 0.00034 0.69138 0.23181 7 3PX -0.00001 0.54082 0.00027 1.12739 0.48552 8 3PY -0.07214 0.00014 -0.31065 0.00009 -0.00001 9 3PZ 0.00007 -0.61837 -0.00033 -0.51105 -0.00698 10 4XX 0.00001 -0.02517 -0.00001 0.01835 0.01779 11 4YY 0.00000 0.02880 0.00002 0.02631 0.00708 12 4ZZ 0.00000 0.00225 0.00000 -0.02402 -0.00680 13 4XY -0.00473 0.00000 -0.01032 0.00000 0.00000 14 4XZ 0.00000 0.00834 0.00000 0.03347 -0.00595 15 4YZ 0.00694 0.00000 0.00662 0.00000 0.00000 16 2 C 1S 0.00833 -0.00241 0.00930 0.00907 0.02232 17 2S -0.03421 -0.19149 -0.07582 -0.00255 -0.09942 18 2PX 0.06229 -0.00066 0.16647 -0.12285 0.11401 19 2PY -0.04228 0.26998 -0.07372 0.04074 -0.20900 20 2PZ -0.00943 0.27019 -0.02484 -0.09061 -0.22661 21 3S -0.09447 0.00576 0.03280 0.06693 0.16900 22 3PX -0.15071 -0.01464 -0.12704 0.22523 -0.04218 23 3PY -0.10826 -0.34981 -0.18626 0.05247 0.27204 24 3PZ 0.02305 -0.40548 -0.04338 0.01217 0.23044 25 4XX 0.00382 0.00287 -0.00463 0.01555 -0.00391 26 4YY -0.00447 -0.06329 -0.00884 -0.01636 0.00328 27 4ZZ -0.00231 0.02404 0.00890 0.01614 0.01559 28 4XY -0.00240 -0.00323 -0.00573 0.01436 -0.01633 29 4XZ -0.00193 0.02675 -0.00152 -0.00695 -0.01465 30 4YZ 0.00146 -0.00087 0.00468 -0.01031 0.00470 31 3 C 1S -0.00832 -0.00239 -0.00930 0.00906 0.02233 32 2S 0.03425 -0.19153 0.07566 -0.00254 -0.09942 33 2PX -0.06226 -0.00058 -0.16644 -0.12286 0.11412 34 2PY -0.04219 -0.27000 -0.07393 -0.04069 0.20900 35 2PZ 0.00934 0.27013 0.02510 -0.09062 -0.22658 36 3S 0.09445 0.00553 -0.03284 0.06721 0.16881 37 3PX 0.15075 -0.01452 0.12700 0.22517 -0.04242 38 3PY -0.10835 0.34975 -0.18597 -0.05227 -0.27211 39 3PZ -0.02296 -0.40565 0.04296 0.01226 0.23038 40 4XX -0.00383 0.00286 0.00463 0.01555 -0.00391 41 4YY 0.00448 -0.06329 0.00879 -0.01636 0.00329 42 4ZZ 0.00231 0.02404 -0.00888 0.01614 0.01559 43 4XY -0.00240 0.00323 -0.00572 -0.01436 0.01632 44 4XZ 0.00192 0.02675 0.00154 -0.00695 -0.01465 45 4YZ 0.00146 0.00087 0.00468 0.01031 -0.00470 46 4 H 1S 0.00001 -0.00375 0.00000 0.20612 0.09976 47 2S 0.00001 -0.01419 0.00000 0.14206 0.08844 48 5 H 1S -0.00001 0.07310 0.00004 0.02592 -0.01986 49 2S -0.00003 0.01709 0.00001 -0.12019 -0.08812 50 6 O 1S 0.00408 0.01267 0.00710 0.00148 -0.00873 51 2S -0.02493 -0.01895 -0.00493 0.13401 0.11233 52 2PX -0.06836 -0.07193 -0.06804 -0.05697 -0.00083 53 2PY 0.01791 0.07666 0.02376 0.06568 0.15307 54 2PZ 0.01137 0.05523 0.04992 0.00240 -0.09813 55 3S 0.00399 -0.27447 -0.13872 -0.55022 -0.35301 56 3PX -0.02743 0.08583 -0.02683 -0.02375 -0.04944 57 3PY 0.01182 -0.26467 -0.01217 -0.21465 -0.07700 58 3PZ 0.00058 0.03512 -0.00372 -0.05754 -0.01750 59 4XX 0.00128 0.03460 0.00551 0.04662 0.00603 60 4YY -0.00849 -0.05692 -0.00564 -0.01434 0.00596 61 4ZZ -0.00324 0.02021 0.01033 0.06251 0.02917 62 4XY 0.00653 0.01778 0.02276 0.02886 -0.00222 63 4XZ 0.00233 0.01746 -0.00440 0.01179 0.03762 64 4YZ -0.00786 -0.01934 -0.01912 -0.01529 -0.00194 65 7 O 1S -0.00409 0.01268 -0.00709 0.00147 -0.00873 66 2S 0.02496 -0.01894 0.00493 0.13401 0.11232 67 2PX 0.06838 -0.07196 0.06798 -0.05699 -0.00085 68 2PY 0.01791 -0.07668 0.02366 -0.06571 -0.15304 69 2PZ -0.01140 0.05526 -0.04985 0.00239 -0.09812 70 3S -0.00395 -0.27472 0.13844 -0.55021 -0.35296 71 3PX 0.02742 0.08578 0.02693 -0.02370 -0.04945 72 3PY 0.01176 0.26472 -0.01193 0.21463 0.07700 73 3PZ -0.00061 0.03515 0.00375 -0.05755 -0.01751 74 4XX -0.00128 0.03460 -0.00547 0.04662 0.00603 75 4YY 0.00850 -0.05692 0.00559 -0.01435 0.00596 76 4ZZ 0.00324 0.02022 -0.01031 0.06251 0.02917 77 4XY 0.00653 -0.01780 0.02274 -0.02887 0.00221 78 4XZ -0.00233 0.01746 0.00442 0.01179 0.03761 79 4YZ -0.00786 0.01935 -0.01910 0.01529 0.00195 80 8 C 1S 0.05416 -0.00135 0.00888 0.00335 -0.00074 81 2S 0.01821 -0.04005 0.00065 -0.04741 -0.02168 82 2PX 0.11373 0.05468 -0.10423 0.11642 -0.10705 83 2PY -0.04439 0.15947 0.19047 -0.17182 0.16975 84 2PZ -0.04048 0.08140 0.03959 -0.08791 -0.11224 85 3S -1.79433 0.13568 -0.13893 0.04607 0.15474 86 3PX 1.34885 -0.03265 -0.37598 -0.10931 0.06703 87 3PY 0.26176 -0.13300 1.18409 0.18716 -0.20219 88 3PZ -1.16851 -0.13825 -0.06886 0.13981 0.13625 89 4XX 0.01718 0.02604 -0.01814 -0.00812 -0.00930 90 4YY -0.00315 -0.02826 0.00721 0.02262 -0.03461 91 4ZZ -0.01096 -0.00279 0.00916 -0.01593 0.04237 92 4XY 0.00190 0.00532 0.00856 0.00665 -0.02814 93 4XZ -0.02372 -0.00136 -0.00892 0.01611 -0.03106 94 4YZ 0.00128 0.01793 0.00045 -0.00550 -0.01049 95 9 C 1S -0.07682 0.00148 -0.04904 0.00883 -0.00270 96 2S 0.05742 -0.12487 -0.00511 0.00238 -0.00980 97 2PX 0.10965 0.16564 -0.14275 -0.12235 0.03576 98 2PY -0.12454 0.05641 -0.05996 -0.02643 -0.04096 99 2PZ -0.15264 -0.10992 0.13092 0.06359 -0.26936 100 3S 2.19642 0.12854 2.27232 -0.17939 -0.19262 101 3PX 0.77547 -0.23937 -0.97797 0.26949 -0.14261 102 3PY -1.78158 -0.09506 -1.05715 0.19079 0.14794 103 3PZ -0.19160 0.21131 2.15199 -0.18794 0.39254 104 4XX -0.00352 -0.00550 0.01503 -0.01418 0.02519 105 4YY -0.00197 0.00159 0.00761 0.00442 -0.00748 106 4ZZ 0.01168 -0.00895 -0.02366 0.01330 -0.01445 107 4XY 0.00464 0.00008 -0.00362 0.02059 -0.01851 108 4XZ -0.00928 0.01174 -0.00438 0.01328 0.00312 109 4YZ 0.01750 0.02112 0.01257 -0.02547 0.01701 110 10 C 1S 0.08999 -0.00603 0.04288 -0.00799 -0.00084 111 2S -0.01937 -0.04000 -0.01758 -0.19435 -0.30783 112 2PX -0.08140 0.12752 -0.03910 0.13930 -0.10150 113 2PY 0.18055 -0.10541 -0.19287 0.25979 -0.08427 114 2PZ 0.05711 0.14312 0.19053 -0.08260 0.10659 115 3S -3.41723 0.02350 -1.73507 0.33504 0.32217 116 3PX -0.68856 -0.07455 -0.66913 -0.13660 0.12034 117 3PY 2.42094 0.20371 -1.47855 -0.33305 0.13653 118 3PZ 1.20555 -0.15178 2.31326 0.06451 -0.10500 119 4XX -0.00386 0.00136 -0.00375 0.01357 0.00822 120 4YY 0.01172 0.01174 -0.01614 -0.05875 -0.03021 121 4ZZ -0.00647 -0.02648 0.01389 -0.00085 -0.04215 122 4XY -0.00302 -0.01026 -0.00269 0.00771 -0.00109 123 4XZ 0.00318 0.00351 0.00363 0.01048 0.03043 124 4YZ 0.01014 0.01758 0.00502 -0.01026 0.00335 125 11 C 1S -0.08999 -0.00601 -0.04287 -0.00799 -0.00084 126 2S 0.01934 -0.04001 0.01757 -0.19435 -0.30783 127 2PX 0.08136 0.12749 0.03919 0.13928 -0.10144 128 2PY 0.18051 0.10563 -0.19278 -0.25979 0.08426 129 2PZ -0.05715 0.14329 -0.19039 -0.08259 0.10660 130 3S 3.41724 0.02248 1.73481 0.33503 0.32198 131 3PX 0.68883 -0.07503 0.66890 -0.13653 0.12027 132 3PY 2.42084 -0.20176 -1.47887 0.33291 -0.13675 133 3PZ -1.20568 -0.14975 -2.31314 0.06441 -0.10497 134 4XX 0.00386 0.00136 0.00375 0.01357 0.00822 135 4YY -0.01173 0.01171 0.01616 -0.05875 -0.03021 136 4ZZ 0.00648 -0.02646 -0.01391 -0.00085 -0.04215 137 4XY -0.00302 0.01027 -0.00269 -0.00772 0.00108 138 4XZ -0.00318 0.00351 -0.00364 0.01049 0.03043 139 4YZ 0.01015 -0.01758 0.00501 0.01027 -0.00336 140 12 C 1S 0.07682 0.00145 0.04903 0.00883 -0.00271 141 2S -0.05738 -0.12490 0.00502 0.00237 -0.00978 142 2PX -0.10971 0.16548 0.14296 -0.12234 0.03587 143 2PY -0.12450 -0.05641 -0.06001 0.02645 0.04094 144 2PZ 0.15265 -0.10976 -0.13093 0.06354 -0.26936 145 3S -2.19645 0.13039 -2.27202 -0.17951 -0.19245 146 3PX -0.77562 -0.24052 0.97761 0.26952 -0.14269 147 3PY -1.78152 0.09578 -1.05725 -0.19088 -0.14776 148 3PZ 0.19165 0.21344 -2.15156 -0.18797 0.39243 149 4XX 0.00353 -0.00549 -0.01504 -0.01418 0.02520 150 4YY 0.00197 0.00159 -0.00761 0.00442 -0.00748 151 4ZZ -0.01169 -0.00897 0.02366 0.01329 -0.01445 152 4XY 0.00464 -0.00006 -0.00361 -0.02060 0.01851 153 4XZ 0.00928 0.01174 0.00439 0.01328 0.00311 154 4YZ 0.01751 -0.02113 0.01255 0.02547 -0.01701 155 13 C 1S -0.05416 -0.00135 -0.00889 0.00335 -0.00073 156 2S -0.01820 -0.04004 -0.00068 -0.04744 -0.02167 157 2PX -0.11375 0.05451 0.10428 0.11647 -0.10704 158 2PY -0.04437 -0.15958 0.19025 0.17181 -0.16981 159 2PZ 0.04044 0.08152 -0.03956 -0.08795 -0.11221 160 3S 1.79433 0.13576 0.13915 0.04616 0.15465 161 3PX -1.34898 -0.03319 0.37593 -0.10936 0.06716 162 3PY 0.26195 0.13182 1.18426 -0.18708 0.20228 163 3PZ 1.16833 -0.13806 0.06858 0.13985 0.13611 164 4XX -0.01719 0.02602 0.01817 -0.00812 -0.00930 165 4YY 0.00316 -0.02826 -0.00725 0.02262 -0.03460 166 4ZZ 0.01097 -0.00276 -0.00915 -0.01594 0.04236 167 4XY 0.00190 -0.00532 0.00856 -0.00665 0.02814 168 4XZ 0.02371 -0.00136 0.00892 0.01611 -0.03108 169 4YZ 0.00127 -0.01793 0.00044 0.00549 0.01050 170 14 H 1S -0.04335 0.07784 -0.05826 0.00926 -0.14153 171 2S -0.26236 -0.06304 0.05006 -0.05240 0.06766 172 15 H 1S -0.08868 0.02979 0.02505 0.01838 -0.05163 173 2S 0.72509 0.02325 0.29806 -0.06054 -0.05035 174 16 H 1S 0.08868 0.02984 -0.02502 0.01837 -0.05162 175 2S -0.72510 0.02337 -0.29803 -0.06055 -0.05030 176 17 H 1S 0.06783 -0.05961 -0.05125 -0.02126 0.14993 177 2S 0.27911 -0.05173 0.24860 0.04994 -0.05869 178 18 H 1S -0.04635 0.01061 -0.05829 -0.08463 -0.11412 179 2S 0.98643 -0.04913 0.49688 -0.01493 -0.02444 180 19 H 1S 0.04635 0.01057 0.05829 -0.08461 -0.11412 181 2S -0.98642 -0.04886 -0.49692 -0.01495 -0.02438 182 20 H 1S -0.00254 -0.13717 -0.00809 0.05458 0.10243 183 2S -0.21448 0.02793 -0.26146 -0.20106 0.01993 184 21 H 1S 0.00258 -0.13719 0.00793 0.05460 0.10241 185 2S 0.21447 0.02794 0.26151 -0.20116 0.01992 186 22 H 1S 0.04337 0.07778 0.05835 0.00925 -0.14155 187 2S 0.26234 -0.06293 -0.05014 -0.05241 0.06765 188 23 H 1S -0.06785 -0.05971 0.05122 -0.02125 0.14995 189 2S -0.27910 -0.05167 -0.24869 0.04993 -0.05866 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 -0.01571 0.00000 -0.00332 -0.00075 0.00000 2 2S 0.12152 -0.00001 -0.01250 -0.01010 -0.00003 3 2PX 0.11663 -0.00012 -0.12532 0.07111 0.00009 4 2PY -0.00010 -0.82415 0.00080 0.00003 0.00470 5 2PZ -0.36150 0.00000 -0.02193 0.03269 0.00020 6 3S -0.21594 0.00004 0.04212 0.02947 0.00003 7 3PX -0.13838 0.00038 0.42165 -0.24880 -0.00019 8 3PY 0.00018 1.43797 -0.00139 -0.00003 -0.03121 9 3PZ 0.72982 0.00004 0.08318 -0.00084 -0.00051 10 4XX 0.02443 0.00001 0.01141 -0.00289 -0.00002 11 4YY -0.02581 0.00001 0.00402 0.00300 0.00002 12 4ZZ -0.03532 -0.00001 -0.01931 0.00187 0.00002 13 4XY 0.00001 0.05053 -0.00005 0.00001 -0.00016 14 4XZ 0.00925 0.00002 0.01999 -0.01901 -0.00001 15 4YZ -0.00001 -0.04403 0.00004 0.00000 -0.00230 16 2 C 1S -0.01612 0.05056 0.00876 -0.01030 -0.00696 17 2S -0.03227 -0.13026 0.21350 -0.22152 -0.21567 18 2PX -0.40187 0.10996 -0.19765 0.03081 -0.18749 19 2PY 0.14301 0.07118 -0.12506 0.01462 0.03604 20 2PZ -0.08812 -0.09616 -0.10293 -0.02719 -0.17683 21 3S -0.01723 -0.86824 -0.19406 0.43299 0.92525 22 3PX 0.47076 0.19204 0.36349 -0.06943 0.31963 23 3PY -0.24971 0.62770 0.22391 0.04318 -0.22825 24 3PZ 0.18960 -0.20335 0.01480 0.08330 0.76391 25 4XX -0.01052 0.00208 -0.00607 0.01349 -0.00402 26 4YY -0.01633 0.00521 0.04125 -0.03090 0.00114 27 4ZZ -0.00290 0.00113 -0.00296 -0.01158 -0.01990 28 4XY 0.03045 0.01479 0.02988 0.00236 -0.00462 29 4XZ 0.01496 -0.01799 -0.02120 0.01824 0.00518 30 4YZ -0.02095 -0.01057 -0.01803 0.04234 -0.00458 31 3 C 1S -0.01613 -0.05054 0.00886 -0.01032 0.00693 32 2S -0.03221 0.13067 0.21318 -0.22206 0.21526 33 2PX -0.40196 -0.11020 -0.19757 0.03007 0.18728 34 2PY -0.14305 0.07149 0.12487 -0.01490 0.03611 35 2PZ -0.08811 0.09599 -0.10315 -0.02760 0.17685 36 3S -0.01721 0.86794 -0.19569 0.43550 -0.92409 37 3PX 0.47082 -0.19153 0.36417 -0.06797 -0.31930 38 3PY 0.24966 0.62714 -0.22526 -0.04225 -0.22869 39 3PZ 0.18964 0.20333 0.01451 0.08533 -0.76386 40 4XX -0.01052 -0.00209 -0.00607 0.01346 0.00408 41 4YY -0.01632 -0.00512 0.04126 -0.03087 -0.00118 42 4ZZ -0.00291 -0.00114 -0.00297 -0.01165 0.01983 43 4XY -0.03045 0.01474 -0.02991 -0.00235 -0.00467 44 4XZ 0.01497 0.01794 -0.02123 0.01826 -0.00514 45 4YZ 0.02095 -0.01054 0.01805 -0.04232 -0.00470 46 4 H 1S 0.04587 0.00010 0.12057 -0.07486 -0.00008 47 2S 0.05397 0.00014 0.16414 -0.09763 -0.00011 48 5 H 1S -0.16133 -0.00001 -0.02204 -0.05173 0.00007 49 2S -0.17191 -0.00008 -0.11402 0.01868 0.00022 50 6 O 1S 0.00249 0.00896 -0.00661 0.00554 -0.00424 51 2S -0.13366 -0.07651 -0.02403 -0.03729 -0.03493 52 2PX -0.08361 -0.00705 -0.09164 0.02304 -0.00254 53 2PY -0.17462 -0.25704 -0.00074 0.05888 -0.00200 54 2PZ -0.05324 0.03663 -0.06543 -0.01213 0.01313 55 3S 0.51861 0.38342 0.18014 -0.07150 0.23095 56 3PX -0.02378 -0.26062 0.04346 -0.05433 0.14670 57 3PY 0.15370 0.05950 0.07110 -0.04867 0.04132 58 3PZ -0.10346 0.18234 -0.07769 0.06424 0.01392 59 4XX -0.02841 0.00646 -0.00674 -0.01913 0.00300 60 4YY -0.00293 0.00678 -0.01250 -0.00924 -0.01334 61 4ZZ -0.03587 -0.00755 -0.01449 -0.00301 -0.02050 62 4XY 0.01154 -0.04380 0.01209 -0.01080 0.00932 63 4XZ -0.04191 -0.04983 -0.01273 0.01218 0.00615 64 4YZ 0.00222 0.04331 -0.00645 -0.00102 0.00464 65 7 O 1S 0.00248 -0.00897 -0.00660 0.00553 0.00426 66 2S -0.13363 0.07649 -0.02418 -0.03741 0.03486 67 2PX -0.08359 0.00690 -0.09164 0.02306 0.00257 68 2PY 0.17455 -0.25710 0.00124 -0.05894 -0.00217 69 2PZ -0.05326 -0.03676 -0.06536 -0.01215 -0.01305 70 3S 0.51845 -0.38320 0.18083 -0.07104 -0.23122 71 3PX -0.02371 0.26071 0.04297 -0.05399 -0.14678 72 3PY -0.15365 0.05940 -0.07119 0.04858 0.04146 73 3PZ -0.10352 -0.18245 -0.07732 0.06438 -0.01375 74 4XX -0.02842 -0.00647 -0.00673 -0.01915 -0.00303 75 4YY -0.00293 -0.00680 -0.01248 -0.00928 0.01331 76 4ZZ -0.03587 0.00753 -0.01450 -0.00307 0.02050 77 4XY -0.01155 -0.04381 -0.01201 0.01079 0.00933 78 4XZ -0.04189 0.04981 -0.01282 0.01223 -0.00614 79 4YZ -0.00220 0.04332 0.00636 0.00099 0.00466 80 8 C 1S 0.00238 0.01349 -0.00323 0.01162 -0.00003 81 2S -0.12219 -0.03107 0.13337 -0.05320 -0.11661 82 2PX 0.23166 -0.04492 -0.17627 0.20624 0.26504 83 2PY 0.14022 0.06251 0.05196 -0.39157 -0.01700 84 2PZ -0.07536 0.01483 0.32974 -0.00284 -0.18625 85 3S 0.21771 -0.12569 -0.19074 0.35456 0.63989 86 3PX -0.29158 0.16447 0.20159 -0.23673 -0.64667 87 3PY -0.19346 0.18964 -0.08144 0.59028 -0.14542 88 3PZ 0.04993 -0.13232 -0.40374 -0.10471 0.47260 89 4XX 0.03040 -0.00489 0.04424 -0.00856 -0.00325 90 4YY -0.04410 0.00457 0.01150 0.05953 -0.00303 91 4ZZ 0.00279 0.00147 -0.03424 -0.03021 0.00979 92 4XY 0.00972 -0.00007 0.00462 -0.01484 -0.00109 93 4XZ 0.01673 -0.01690 -0.00211 -0.01242 0.00264 94 4YZ 0.01565 0.00106 0.03406 0.02818 0.00181 95 9 C 1S 0.00483 -0.02007 0.00746 -0.03718 -0.00054 96 2S -0.00202 0.01649 0.10696 0.00234 -0.02126 97 2PX -0.12296 0.05248 0.04953 -0.09008 -0.22156 98 2PY -0.07517 -0.02642 -0.05005 -0.14299 -0.13904 99 2PZ -0.18784 -0.04327 0.00211 -0.13564 -0.30620 100 3S -0.37291 0.62535 0.03997 -0.04457 -0.83910 101 3PX 0.29100 -0.17931 0.04088 0.10177 0.35601 102 3PY 0.34295 -0.35201 -0.11131 0.00309 0.67910 103 3PZ 0.36396 0.44845 0.10859 0.40290 0.51959 104 4XX -0.00616 0.00669 0.01514 0.02150 0.02021 105 4YY 0.02539 -0.00367 -0.02655 -0.05413 -0.01514 106 4ZZ -0.01149 -0.00346 0.04151 -0.00503 -0.02914 107 4XY 0.01820 -0.01627 -0.02434 0.04330 0.04467 108 4XZ 0.02492 0.00278 -0.03985 0.04098 0.03744 109 4YZ 0.01717 0.00368 0.01605 0.01790 0.00161 110 10 C 1S 0.00199 0.00168 -0.00283 0.01120 -0.01670 111 2S -0.19555 -0.04218 0.17950 -0.08109 -0.10182 112 2PX -0.04479 0.10546 0.26788 -0.05495 -0.26937 113 2PY 0.00265 -0.06828 -0.12405 -0.21594 -0.26848 114 2PZ 0.09139 0.13333 -0.01025 0.06950 -0.01831 115 3S 0.27880 -0.39097 -0.20252 -0.03818 0.43035 116 3PX -0.00535 -0.36034 -0.22042 -0.02595 0.29544 117 3PY -0.00499 -0.08107 0.17924 0.24579 0.16762 118 3PZ -0.16313 0.45131 0.08189 0.05233 -0.17346 119 4XX 0.00038 0.00582 -0.00383 -0.01153 0.01263 120 4YY -0.02586 -0.01582 0.04265 0.01501 -0.05905 121 4ZZ 0.00105 -0.00987 -0.01355 -0.00681 0.01256 122 4XY 0.00183 0.00256 -0.00137 0.02295 -0.00831 123 4XZ 0.01176 0.00233 0.02141 0.02755 0.03051 124 4YZ 0.01748 0.00305 -0.03172 -0.02847 0.00588 125 11 C 1S 0.00199 -0.00169 -0.00283 0.01118 0.01673 126 2S -0.19554 0.04258 0.17938 -0.08135 0.10177 127 2PX -0.04481 -0.10494 0.26804 -0.05577 0.26906 128 2PY -0.00268 -0.06804 0.12421 0.21662 -0.26779 129 2PZ 0.09135 -0.13337 -0.00999 0.06938 0.01842 130 3S 0.27906 0.39054 -0.20335 -0.03729 -0.43043 131 3PX -0.00522 0.35992 -0.22117 -0.02515 -0.29538 132 3PY 0.00488 -0.08149 -0.17907 -0.24620 0.16685 133 3PZ -0.16348 -0.45114 0.08287 0.05217 0.17360 134 4XX 0.00038 -0.00582 -0.00382 -0.01151 -0.01267 135 4YY -0.02585 0.01591 0.04261 0.01487 0.05913 136 4ZZ 0.00105 0.00983 -0.01357 -0.00677 -0.01256 137 4XY -0.00183 0.00257 0.00137 -0.02292 -0.00839 138 4XZ 0.01176 -0.00230 0.02142 0.02764 -0.03045 139 4YZ -0.01748 0.00312 0.03171 0.02846 0.00598 140 12 C 1S 0.00483 0.02008 0.00741 -0.03719 0.00043 141 2S -0.00201 -0.01629 0.10698 0.00231 0.02137 142 2PX -0.12292 -0.05232 0.04952 -0.09083 0.22125 143 2PY 0.07514 -0.02634 0.05013 0.14340 -0.13845 144 2PZ -0.18785 0.04331 0.00196 -0.13642 0.30591 145 3S -0.37328 -0.62520 0.04116 -0.04666 0.83877 146 3PX 0.29110 0.17926 0.04070 0.10291 -0.35553 147 3PY -0.34309 -0.35180 0.11199 -0.00481 0.67867 148 3PZ 0.36375 -0.44830 0.10972 0.40437 -0.51867 149 4XX -0.00616 -0.00665 0.01516 0.02153 -0.02013 150 4YY 0.02540 0.00361 -0.02657 -0.05416 0.01495 151 4ZZ -0.01149 0.00354 0.04149 -0.00510 0.02915 152 4XY -0.01819 -0.01621 0.02436 -0.04342 0.04455 153 4XZ 0.02492 -0.00287 -0.03984 0.04107 -0.03734 154 4YZ -0.01718 0.00366 -0.01605 -0.01791 0.00157 155 13 C 1S 0.00238 -0.01350 -0.00320 0.01161 0.00006 156 2S -0.12218 0.03136 0.13327 -0.05340 0.11646 157 2PX 0.23172 0.04450 -0.17634 0.20696 -0.26440 158 2PY -0.14016 0.06233 -0.05199 0.39175 -0.01600 159 2PZ -0.07526 -0.01418 0.32969 -0.00338 0.18621 160 3S 0.21774 0.12523 -0.19093 0.35590 -0.63899 161 3PX -0.29161 -0.16403 0.20184 -0.23838 0.64595 162 3PY 0.19362 0.18993 0.08091 -0.59022 -0.14688 163 3PZ 0.04983 0.13150 -0.40395 -0.10343 -0.47275 164 4XX 0.03040 0.00497 0.04425 -0.00854 0.00325 165 4YY -0.04411 -0.00455 0.01149 0.05949 0.00317 166 4ZZ 0.00281 -0.00152 -0.03424 -0.03017 -0.00988 167 4XY -0.00971 -0.00007 -0.00462 0.01483 -0.00103 168 4XZ 0.01673 0.01689 -0.00212 -0.01239 -0.00264 169 4YZ -0.01564 0.00100 -0.03407 -0.02820 0.00171 170 14 H 1S 0.10645 -0.03695 0.09736 -0.06973 -0.04956 171 2S -0.11151 -0.00461 -0.06532 0.02887 -0.00521 172 15 H 1S 0.04391 -0.02684 -0.10619 -0.33370 -0.15222 173 2S -0.10889 0.10495 0.20353 0.16152 -0.16917 174 16 H 1S 0.04392 0.02664 -0.10629 -0.33408 0.15117 175 2S -0.10893 -0.10454 0.20375 0.16110 0.16959 176 17 H 1S -0.00761 -0.01630 -0.21320 -0.12737 -0.08310 177 2S -0.03451 0.03121 0.09117 -0.03770 -0.05827 178 18 H 1S -0.00725 0.05219 -0.15278 -0.14241 0.11193 179 2S -0.05282 0.24509 0.08208 0.02562 0.00674 180 19 H 1S -0.00725 -0.05248 -0.15267 -0.14217 -0.11236 181 2S -0.05294 -0.24491 0.08261 0.02572 -0.00661 182 20 H 1S 0.03622 -0.09917 0.11308 -0.14648 -0.02654 183 2S 0.10768 0.30808 -0.20619 0.04067 -0.19164 184 21 H 1S 0.03625 0.09935 0.11289 -0.14663 0.02614 185 2S 0.10776 -0.30852 -0.20554 0.04013 0.19146 186 22 H 1S 0.10644 0.03714 0.09733 -0.06983 0.04943 187 2S -0.11151 0.00452 -0.06537 0.02871 0.00527 188 23 H 1S -0.00763 0.01590 -0.21321 -0.12756 0.08268 189 2S -0.03458 -0.03101 0.09125 -0.03781 0.05825 76 77 78 79 80 V V V V V Eigenvalues -- 0.57742 0.58340 0.60443 0.64147 0.65226 1 1 C 1S -0.01249 0.00000 -0.01153 0.01155 0.00000 2 2S 0.04228 -0.00001 0.04497 -0.01702 0.00000 3 2PX 0.01588 0.00001 0.04406 -0.01698 0.00001 4 2PY -0.00005 -0.21121 0.00001 -0.00005 -0.09590 5 2PZ -0.36569 0.00009 -0.04334 -0.00073 0.00000 6 3S 0.03334 0.00001 0.05053 -0.02893 0.00001 7 3PX -0.27536 0.00007 -0.03823 0.01023 -0.00003 8 3PY 0.00008 0.45163 -0.00001 0.00008 0.13081 9 3PZ 1.29109 -0.00035 0.15871 -0.20107 0.00002 10 4XX 0.04970 -0.00001 -0.01284 0.00077 0.00000 11 4YY -0.02526 0.00001 0.01310 -0.03344 0.00000 12 4ZZ -0.05578 0.00001 -0.00671 0.03671 0.00000 13 4XY 0.00000 -0.01619 0.00000 0.00001 0.02521 14 4XZ -0.03193 0.00001 -0.01736 0.01471 0.00000 15 4YZ 0.00000 0.00055 0.00000 -0.00001 -0.00611 16 2 C 1S -0.00501 0.01886 -0.01929 0.00341 -0.01564 17 2S -0.20370 0.11074 -0.04267 0.03400 -0.09967 18 2PX 0.23534 -0.39771 -0.01104 0.03398 0.21212 19 2PY 0.12597 0.31707 0.14607 0.16761 -0.17680 20 2PZ -0.07565 0.15504 0.08171 -0.01561 -0.12785 21 3S 0.02666 -0.30772 -0.05193 -0.41040 0.25411 22 3PX -0.43741 1.06066 0.00780 -0.04960 -0.67326 23 3PY -0.33630 -0.37622 -0.28518 -0.48410 0.49029 24 3PZ 0.07713 -0.17490 -0.05244 0.15661 0.40869 25 4XX -0.01892 -0.03343 -0.00953 -0.01645 0.03310 26 4YY -0.03846 0.05533 -0.02141 -0.02424 -0.03367 27 4ZZ 0.03293 -0.01928 -0.01439 0.03798 -0.00108 28 4XY -0.04566 0.00262 -0.00040 0.00159 -0.00178 29 4XZ 0.01876 0.00194 0.00086 -0.00604 -0.00505 30 4YZ -0.00050 -0.01094 0.02296 -0.05285 0.00687 31 3 C 1S -0.00501 -0.01887 -0.01928 0.00342 0.01564 32 2S -0.20361 -0.11067 -0.04267 0.03403 0.09969 33 2PX 0.23576 0.39752 -0.01103 0.03393 -0.21213 34 2PY -0.12577 0.31707 -0.14605 -0.16772 -0.17680 35 2PZ -0.07558 -0.15492 0.08168 -0.01548 0.12786 36 3S 0.02625 0.30772 -0.05203 -0.41041 -0.25410 37 3PX -0.43835 -1.06032 0.00784 -0.04939 0.67329 38 3PY 0.33604 -0.37631 0.28508 0.48444 0.49029 39 3PZ 0.07664 0.17475 -0.05252 0.15636 -0.40873 40 4XX -0.01890 0.03345 -0.00953 -0.01648 -0.03310 41 4YY -0.03849 -0.05532 -0.02141 -0.02422 0.03367 42 4ZZ 0.03296 0.01926 -0.01439 0.03799 0.00107 43 4XY 0.04566 0.00259 0.00040 -0.00159 -0.00179 44 4XZ 0.01875 -0.00194 0.00087 -0.00604 0.00505 45 4YZ 0.00049 -0.01096 -0.02297 0.05285 0.00685 46 4 H 1S -0.01660 0.00000 -0.07620 0.06287 -0.00002 47 2S 0.00491 -0.00001 0.06602 -0.07342 0.00000 48 5 H 1S -0.40202 0.00011 -0.09174 0.21878 -0.00002 49 2S -0.55107 0.00016 -0.05842 0.05180 -0.00001 50 6 O 1S -0.00123 0.00386 0.00515 -0.00494 -0.00861 51 2S -0.08919 -0.08043 -0.05340 0.11885 -0.04433 52 2PX -0.01814 0.04948 -0.02234 0.04578 -0.11198 53 2PY -0.00504 0.07575 -0.00748 -0.13888 -0.10009 54 2PZ -0.17054 -0.08573 -0.00031 0.05148 -0.06796 55 3S 0.25433 -0.22241 0.10613 -0.12894 0.58792 56 3PX -0.04902 -0.14612 0.03013 0.02253 0.20597 57 3PY 0.05155 -0.03995 -0.05574 -0.01726 0.08380 58 3PZ 0.01848 0.21023 -0.00441 -0.05300 -0.04324 59 4XX -0.03906 -0.06581 0.00073 0.03650 0.02551 60 4YY -0.01151 -0.01173 -0.01600 0.04068 -0.02554 61 4ZZ -0.02461 -0.02207 -0.01627 0.02940 -0.01947 62 4XY -0.01317 -0.03514 -0.00559 0.01752 0.00516 63 4XZ 0.02019 0.05744 -0.01479 0.00038 -0.03014 64 4YZ 0.02624 0.02755 -0.00190 -0.00664 -0.00984 65 7 O 1S -0.00123 -0.00386 0.00515 -0.00494 0.00861 66 2S -0.08914 0.08045 -0.05338 0.11886 0.04430 67 2PX -0.01819 -0.04948 -0.02234 0.04583 0.11197 68 2PY 0.00509 0.07576 0.00750 0.13880 -0.10010 69 2PZ -0.17050 0.08582 -0.00031 0.05153 0.06794 70 3S 0.25434 0.22236 0.10607 -0.12923 -0.58784 71 3PX -0.04904 0.14616 0.03011 0.02243 -0.20596 72 3PY -0.05156 -0.03991 0.05575 0.01731 0.08379 73 3PZ 0.01835 -0.21025 -0.00441 -0.05301 0.04326 74 4XX -0.03903 0.06583 0.00073 0.03648 -0.02551 75 4YY -0.01150 0.01172 -0.01600 0.04070 0.02553 76 4ZZ -0.02459 0.02208 -0.01627 0.02941 0.01945 77 4XY 0.01316 -0.03514 0.00559 -0.01752 0.00517 78 4XZ 0.02015 -0.05746 -0.01480 0.00039 0.03014 79 4YZ -0.02622 0.02757 0.00190 0.00664 -0.00984 80 8 C 1S -0.00005 -0.00274 -0.01195 -0.00233 -0.03728 81 2S 0.03636 0.12850 0.05463 0.07970 0.24866 82 2PX -0.12167 -0.03892 -0.11904 -0.21783 0.04386 83 2PY -0.12087 -0.05575 0.14870 -0.16903 -0.47916 84 2PZ 0.05890 0.04782 0.08593 0.21652 0.01060 85 3S 0.05707 -0.53192 -0.03917 0.02925 -1.05621 86 3PX 0.14403 0.10710 0.21747 0.52611 -0.02368 87 3PY 0.25502 0.55990 -0.20133 0.54329 0.96150 88 3PZ -0.08371 -0.20822 -0.08001 -0.60019 -0.07324 89 4XX -0.01344 0.02264 0.01310 -0.01329 -0.00777 90 4YY 0.03289 -0.01087 -0.00052 0.05647 -0.04833 91 4ZZ -0.01162 0.00031 -0.01133 -0.02612 0.02997 92 4XY 0.01100 0.01285 -0.02700 0.05369 0.01240 93 4XZ -0.01649 0.01637 0.00453 -0.02882 0.02616 94 4YZ -0.01250 -0.00762 0.01785 -0.03211 -0.00870 95 9 C 1S 0.00827 -0.00984 0.03063 -0.00591 -0.00887 96 2S -0.08018 0.11147 -0.14447 -0.17229 -0.06738 97 2PX 0.08012 -0.25029 0.10248 -0.27471 -0.31453 98 2PY 0.14604 -0.11038 0.00368 0.24116 0.06559 99 2PZ -0.00633 0.19044 -0.06367 -0.15610 0.23653 100 3S 0.20141 0.70289 0.25195 0.77451 0.14117 101 3PX -0.14760 0.13701 -0.19640 0.27279 0.48964 102 3PY -0.28487 -0.33228 0.19464 -1.08564 -0.21523 103 3PZ 0.01692 0.45033 -0.15102 0.44135 -0.34055 104 4XX -0.00354 -0.01466 0.01781 -0.01075 0.01083 105 4YY 0.01016 0.02456 -0.03894 0.03044 -0.01782 106 4ZZ 0.00048 0.00897 0.03842 -0.03228 -0.01260 107 4XY 0.00189 -0.00479 0.01608 0.01711 0.00577 108 4XZ -0.00727 -0.01846 -0.04757 -0.04028 0.01951 109 4YZ -0.00848 0.01547 -0.01422 0.02741 0.01702 110 10 C 1S -0.01333 0.05057 -0.03042 0.00334 0.03095 111 2S -0.12333 0.01410 -0.19522 -0.02916 -0.13056 112 2PX 0.31941 -0.10058 -0.27708 -0.13469 -0.10195 113 2PY 0.14926 0.14033 0.18693 -0.06599 0.14904 114 2PZ 0.07959 -0.01232 -0.40569 -0.02162 0.00785 115 3S -0.00544 -0.77159 0.37916 -0.49737 0.24443 116 3PX -0.25753 -0.21635 0.30116 0.02104 0.09059 117 3PY -0.17260 -0.35250 -0.16732 0.14200 -0.13539 118 3PZ 0.00477 0.88753 0.40679 0.36219 0.06893 119 4XX 0.01130 -0.02982 0.00599 -0.03235 -0.02950 120 4YY -0.03085 0.03958 -0.04445 0.01251 0.03607 121 4ZZ -0.02257 0.03148 -0.04513 0.00033 0.01229 122 4XY -0.01596 -0.00212 0.03361 -0.00454 0.00279 123 4XZ 0.02265 -0.01751 0.06158 0.05054 -0.00265 124 4YZ 0.00238 -0.00424 -0.00186 0.04029 -0.01977 125 11 C 1S -0.01336 -0.05055 -0.03042 0.00332 -0.03095 126 2S -0.12325 -0.01397 -0.19523 -0.02909 0.13061 127 2PX 0.31968 0.10040 -0.27710 -0.13453 0.10200 128 2PY -0.14941 0.14063 -0.18690 0.06596 0.14906 129 2PZ 0.07960 0.01234 -0.40566 -0.02166 -0.00784 130 3S -0.00508 0.77142 0.37920 -0.49726 -0.24438 131 3PX -0.25749 0.21642 0.30120 0.02098 -0.09061 132 3PY 0.17243 -0.35294 0.16733 -0.14224 -0.13542 133 3PZ 0.00410 -0.88747 0.40675 0.36180 -0.06900 134 4XX 0.01132 0.02980 0.00598 -0.03234 0.02950 135 4YY -0.03084 -0.03953 -0.04445 0.01251 -0.03606 136 4ZZ -0.02260 -0.03146 -0.04513 0.00031 -0.01228 137 4XY 0.01595 -0.00215 -0.03361 0.00455 0.00279 138 4XZ 0.02264 0.01751 0.06158 0.05055 0.00263 139 4YZ -0.00238 -0.00422 0.00185 -0.04030 -0.01975 140 12 C 1S 0.00828 0.00981 0.03063 -0.00589 0.00887 141 2S -0.08025 -0.11137 -0.14447 -0.17237 0.06743 142 2PX 0.08045 0.25020 0.10251 -0.27467 0.31459 143 2PY -0.14624 -0.11024 -0.00367 -0.24122 0.06563 144 2PZ -0.00621 -0.19046 -0.06369 -0.15622 -0.23646 145 3S 0.20144 -0.70298 0.25183 0.77456 -0.14133 146 3PX -0.14792 -0.13692 -0.19655 0.27297 -0.48975 147 3PY 0.28510 -0.33235 -0.19473 1.08579 -0.21541 148 3PZ 0.01594 -0.45008 -0.15092 0.44091 0.34042 149 4XX -0.00355 0.01467 0.01781 -0.01076 -0.01081 150 4YY 0.01015 -0.02459 -0.03894 0.03046 0.01781 151 4ZZ 0.00050 -0.00897 0.03840 -0.03228 0.01260 152 4XY -0.00185 -0.00481 -0.01609 -0.01709 0.00577 153 4XZ -0.00729 0.01849 -0.04756 -0.04031 -0.01950 154 4YZ 0.00850 0.01545 0.01423 -0.02741 0.01703 155 13 C 1S -0.00004 0.00275 -0.01194 -0.00233 0.03727 156 2S 0.03639 -0.12852 0.05458 0.07982 -0.24868 157 2PX -0.12192 0.03909 -0.11899 -0.21807 -0.04379 158 2PY 0.12087 -0.05558 -0.14872 0.16919 -0.47917 159 2PZ 0.05894 -0.04780 0.08594 0.21648 -0.01056 160 3S 0.05686 0.53208 -0.03900 0.02880 1.05626 161 3PX 0.14464 -0.10731 0.21736 0.52689 0.02355 162 3PY -0.25476 0.55971 0.20130 -0.54355 0.96155 163 3PZ -0.08381 0.20801 -0.07987 -0.60023 0.07317 164 4XX -0.01345 -0.02262 0.01310 -0.01327 0.00778 165 4YY 0.03290 0.01088 -0.00052 0.05648 0.04833 166 4ZZ -0.01164 -0.00033 -0.01132 -0.02613 -0.02996 167 4XY -0.01099 0.01287 0.02700 -0.05370 0.01241 168 4XZ -0.01650 -0.01638 0.00453 -0.02881 -0.02615 169 4YZ 0.01249 -0.00764 -0.01785 0.03209 -0.00872 170 14 H 1S -0.04007 0.03043 -0.07824 -0.09930 -0.10778 171 2S 0.01224 -0.16750 -0.05690 -0.19318 -0.08475 172 15 H 1S 0.06094 0.05069 -0.07400 0.09353 -0.11669 173 2S 0.05000 0.15881 -0.01202 0.42281 0.07366 174 16 H 1S 0.06104 -0.05093 -0.07402 0.09362 0.11664 175 2S 0.04999 -0.15867 -0.01205 0.42282 -0.07373 176 17 H 1S -0.00670 0.05037 -0.14246 -0.07566 0.02155 177 2S -0.03234 0.16454 0.03895 -0.30280 0.15558 178 18 H 1S -0.04745 -0.14615 -0.30759 0.05635 -0.08642 179 2S -0.00701 0.28302 0.04339 -0.15386 0.00956 180 19 H 1S -0.04744 0.14612 -0.30758 0.05641 0.08642 181 2S -0.00728 -0.28300 0.04338 -0.15400 -0.00952 182 20 H 1S -0.05553 -0.14330 -0.13388 0.26189 0.13252 183 2S 0.24004 0.01120 0.14448 0.24886 -0.01281 184 21 H 1S -0.05546 0.14327 -0.13385 0.26176 -0.13257 185 2S 0.24016 -0.01130 0.14454 0.24889 0.01277 186 22 H 1S -0.04004 -0.03043 -0.07825 -0.09933 0.10773 187 2S 0.01232 0.16750 -0.05692 -0.19332 0.08480 188 23 H 1S -0.00666 -0.05043 -0.14248 -0.07561 -0.02154 189 2S -0.03240 -0.16460 0.03887 -0.30269 -0.15552 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 0.00000 0.00000 -0.00804 -0.00979 0.00000 2 2S 0.00003 -0.00002 -0.17579 0.05902 0.00003 3 2PX 0.00000 0.00002 0.03548 0.02056 0.00001 4 2PY -0.02561 0.15672 -0.00001 0.00003 -0.04684 5 2PZ -0.00002 0.00003 0.13600 0.09843 0.00004 6 3S -0.00004 0.00005 0.39055 -0.09048 -0.00005 7 3PX 0.00009 -0.00006 -0.34297 -0.07451 -0.00002 8 3PY -0.00626 -0.33065 0.00003 -0.00008 0.17255 9 3PZ 0.00002 -0.00011 -0.20077 -0.02309 -0.00002 10 4XX 0.00000 -0.00001 -0.00916 0.02995 0.00002 11 4YY 0.00001 0.00000 0.00407 0.01141 0.00001 12 4ZZ 0.00000 0.00001 -0.01044 -0.04309 -0.00003 13 4XY 0.00624 -0.01327 0.00000 0.00000 -0.01782 14 4XZ 0.00001 -0.00001 -0.04743 -0.00206 0.00000 15 4YZ 0.00033 0.01483 0.00000 0.00001 -0.00851 16 2 C 1S -0.00393 0.00900 0.00049 -0.01500 0.00034 17 2S 0.11131 0.00385 -0.28696 -0.17697 0.35649 18 2PX -0.14408 -0.22367 0.07413 0.07252 -0.31184 19 2PY -0.22105 -0.03602 -0.16661 -0.03654 -0.40502 20 2PZ -0.08104 -0.01076 -0.25391 0.15400 -0.18299 21 3S -0.89988 -0.32587 0.83704 0.70669 -2.01382 22 3PX 0.39320 0.74853 -0.34203 -0.03104 0.97963 23 3PY 1.01533 0.13631 0.47551 0.30188 1.27381 24 3PZ -0.22815 -0.23795 0.52255 -0.06660 -0.13434 25 4XX 0.03942 -0.02214 0.04070 0.00745 0.02622 26 4YY -0.04290 -0.00876 -0.00940 -0.01590 -0.05909 27 4ZZ 0.00580 0.01292 -0.04714 -0.01617 0.01606 28 4XY 0.00668 0.00320 -0.03758 -0.01207 0.01485 29 4XZ 0.01701 0.01972 -0.00767 0.00608 -0.00702 30 4YZ 0.00847 -0.00547 -0.00227 0.00772 -0.00127 31 3 C 1S 0.00393 -0.00900 0.00050 -0.01500 -0.00035 32 2S -0.11116 -0.00391 -0.28696 -0.17679 -0.35664 33 2PX 0.14398 0.22367 0.07412 0.07234 0.31189 34 2PY -0.22104 -0.03602 0.16662 0.03672 -0.40498 35 2PZ 0.08114 0.01067 -0.25381 0.15380 0.18306 36 3S 0.89967 0.32596 0.83666 0.70582 2.01445 37 3PX -0.39300 -0.74859 -0.34179 -0.03060 -0.97972 38 3PY 1.01527 0.13633 -0.47572 -0.30236 1.27348 39 3PZ 0.22792 0.23815 0.52202 -0.06641 0.13433 40 4XX -0.03942 0.02215 0.04068 0.00748 -0.02620 41 4YY 0.04292 0.00875 -0.00941 -0.01592 0.05908 42 4ZZ -0.00581 -0.01293 -0.04714 -0.01617 -0.01608 43 4XY 0.00666 0.00320 0.03758 0.01206 0.01486 44 4XZ -0.01701 -0.01972 -0.00766 0.00608 0.00704 45 4YZ 0.00846 -0.00546 0.00227 -0.00772 -0.00129 46 4 H 1S 0.00002 -0.00003 -0.23678 -0.00114 0.00004 47 2S 0.00007 -0.00004 -0.23368 -0.07889 -0.00006 48 5 H 1S -0.00001 0.00003 -0.12333 -0.21941 -0.00010 49 2S 0.00000 0.00005 0.10964 0.14265 0.00009 50 6 O 1S -0.00283 0.00804 0.01357 0.00479 0.00539 51 2S 0.07381 0.11223 -0.04411 0.00411 0.05527 52 2PX 0.02413 0.14146 0.19705 0.06812 0.06882 53 2PY -0.03383 0.08520 0.15270 0.00112 -0.00219 54 2PZ -0.02823 0.14831 0.09272 0.02190 0.02086 55 3S -0.21128 -0.64506 -0.49807 -0.15828 -0.46567 56 3PX -0.01338 -0.16330 -0.30103 -0.13362 -0.18198 57 3PY -0.06066 -0.12989 -0.18752 0.01659 -0.11593 58 3PZ 0.02650 -0.03780 0.03219 0.06061 0.12430 59 4XX 0.03077 0.01850 -0.06104 -0.01371 0.01534 60 4YY 0.00654 0.03779 -0.00687 0.00306 -0.00725 61 4ZZ 0.01126 0.02579 0.00996 0.01751 0.03414 62 4XY -0.00704 0.00034 -0.01212 0.00897 -0.02104 63 4XZ 0.00124 0.00499 0.03457 -0.00431 0.02193 64 4YZ 0.01541 0.00612 0.00542 0.01983 0.03990 65 7 O 1S 0.00283 -0.00804 0.01357 0.00479 -0.00538 66 2S -0.07384 -0.11221 -0.04405 0.00413 -0.05525 67 2PX -0.02420 -0.14139 0.19711 0.06814 -0.06877 68 2PY -0.03382 0.08520 -0.15271 -0.00109 -0.00223 69 2PZ 0.02820 -0.14827 0.09275 0.02187 -0.02082 70 3S 0.21150 0.64489 -0.49844 -0.15842 0.46546 71 3PX 0.01347 0.16322 -0.30118 -0.13368 0.18185 72 3PY -0.06072 -0.12982 0.18758 -0.01659 -0.11591 73 3PZ -0.02653 0.03778 0.03220 0.06071 -0.12426 74 4XX -0.03076 -0.01850 -0.06102 -0.01370 -0.01536 75 4YY -0.00655 -0.03778 -0.00684 0.00305 0.00725 76 4ZZ -0.01127 -0.02578 0.00998 0.01753 -0.03411 77 4XY -0.00704 0.00034 0.01212 -0.00896 -0.02104 78 4XZ -0.00126 -0.00498 0.03458 -0.00430 -0.02194 79 4YZ 0.01541 0.00613 -0.00543 -0.01986 0.03988 80 8 C 1S 0.01883 -0.01041 0.00186 -0.02449 -0.00058 81 2S -0.30521 0.11412 -0.05943 0.09943 0.01194 82 2PX 0.32401 -0.02064 0.16818 -0.09208 -0.15485 83 2PY 0.22232 -0.36839 0.08653 0.30760 -0.06290 84 2PZ -0.23392 -0.01299 0.22220 0.10675 0.05422 85 3S 1.05008 -0.44171 -0.33486 -0.94817 -0.02360 86 3PX -1.12433 0.10552 -0.27967 0.30475 0.56370 87 3PY -0.74565 1.11304 -0.20335 -0.71225 0.54360 88 3PZ 0.84691 -0.13663 -0.55184 -0.31703 -0.28106 89 4XX -0.01826 0.02768 0.02105 -0.03597 0.01823 90 4YY 0.01639 -0.03550 -0.02758 -0.01591 -0.00883 91 4ZZ -0.00354 0.00769 -0.02028 0.01857 -0.01280 92 4XY -0.00296 0.00330 0.06720 -0.01659 -0.00226 93 4XZ 0.01609 -0.01568 0.03800 0.04074 -0.01620 94 4YZ 0.00435 0.00232 0.03283 -0.03013 0.00461 95 9 C 1S -0.02400 -0.01020 0.01283 0.00824 -0.00399 96 2S 0.21602 0.01267 -0.15056 -0.17310 0.07460 97 2PX 0.08442 0.00025 -0.06685 -0.58948 0.27558 98 2PY -0.17575 0.01312 0.23169 -0.08301 0.13598 99 2PZ 0.20798 -0.05991 -0.01377 0.05896 0.22677 100 3S -0.94931 -0.32811 0.33803 0.47682 0.21032 101 3PX -0.18163 0.07921 0.55887 1.32610 -0.55948 102 3PY 0.63515 0.05400 -0.48354 0.30665 -0.41660 103 3PZ 0.05256 0.42236 0.15738 -0.51570 0.02551 104 4XX 0.00013 0.00201 -0.01484 0.02120 0.01911 105 4YY -0.03201 -0.00557 0.02519 -0.04983 -0.01516 106 4ZZ 0.01360 -0.00287 -0.00640 0.01240 0.01161 107 4XY 0.01094 -0.02182 0.01517 -0.00440 -0.02596 108 4XZ 0.05934 0.02623 0.00311 -0.00531 -0.01219 109 4YZ -0.01187 0.02135 0.00197 0.01395 0.01002 110 10 C 1S 0.04791 -0.01718 0.00212 0.00040 -0.00886 111 2S -0.12618 -0.06674 -0.05077 0.08160 -0.02098 112 2PX 0.13517 0.42318 -0.01461 0.13967 -0.29255 113 2PY 0.19563 -0.08422 0.03359 -0.00036 -0.18716 114 2PZ 0.18964 0.34870 -0.12016 0.07289 -0.04969 115 3S 0.50338 0.34804 -0.03217 0.34907 -0.17309 116 3PX -0.29675 -0.68413 -0.11863 -0.28159 0.51422 117 3PY -0.44219 -0.31225 0.07558 0.07530 -0.01019 118 3PZ -0.28093 -0.74968 0.29516 -0.35462 0.54332 119 4XX -0.01645 0.01181 0.00415 0.00198 0.00638 120 4YY 0.04245 -0.01024 -0.00547 0.01340 -0.02420 121 4ZZ 0.01835 -0.01508 0.00471 0.00431 -0.00587 122 4XY 0.00516 0.00651 0.00815 0.00168 0.00701 123 4XZ -0.05782 -0.00049 0.02503 -0.01223 0.00589 124 4YZ -0.00052 -0.00243 0.04823 -0.04319 -0.01861 125 11 C 1S -0.04792 0.01718 0.00209 0.00040 0.00886 126 2S 0.12625 0.06669 -0.05068 0.08160 0.02100 127 2PX -0.13511 -0.42317 -0.01454 0.13945 0.29259 128 2PY 0.19559 -0.08421 -0.03342 0.00053 -0.18714 129 2PZ -0.18966 -0.34873 -0.12012 0.07287 0.04974 130 3S -0.50311 -0.34821 -0.03291 0.34888 0.17349 131 3PX 0.29680 0.68398 -0.11882 -0.28122 -0.51440 132 3PY -0.44211 -0.31231 -0.07579 -0.07530 -0.01036 133 3PZ 0.28072 0.74992 0.29527 -0.35422 -0.54354 134 4XX 0.01645 -0.01181 0.00418 0.00199 -0.00637 135 4YY -0.04245 0.01024 -0.00551 0.01338 0.02420 136 4ZZ -0.01834 0.01508 0.00469 0.00431 0.00587 137 4XY 0.00515 0.00651 -0.00815 -0.00169 0.00700 138 4XZ 0.05779 0.00051 0.02505 -0.01222 -0.00591 139 4YZ -0.00049 -0.00245 -0.04823 0.04321 -0.01859 140 12 C 1S 0.02400 0.01021 0.01283 0.00824 0.00400 141 2S -0.21590 -0.01276 -0.15065 -0.17303 -0.07477 142 2PX -0.08431 -0.00033 -0.06673 -0.58927 -0.27594 143 2PY -0.17558 0.01299 -0.23187 0.08301 0.13598 144 2PZ -0.20790 0.05982 -0.01390 0.05910 -0.22666 145 3S 0.94887 0.32844 0.33871 0.47681 -0.20991 146 3PX 0.18145 -0.07891 0.55874 1.32563 0.56050 147 3PY 0.63450 0.05445 0.48436 -0.30670 -0.41675 148 3PZ -0.05293 -0.42206 0.15771 -0.51545 -0.02601 149 4XX -0.00012 -0.00202 -0.01485 0.02122 -0.01911 150 4YY 0.03199 0.00559 0.02520 -0.04983 0.01513 151 4ZZ -0.01359 0.00286 -0.00640 0.01241 -0.01160 152 4XY 0.01095 -0.02183 -0.01515 0.00441 -0.02595 153 4XZ -0.05934 -0.02624 0.00310 -0.00532 0.01221 154 4YZ -0.01186 0.02134 -0.00198 -0.01395 0.01000 155 13 C 1S -0.01883 0.01041 0.00186 -0.02449 0.00056 156 2S 0.30522 -0.11411 -0.05928 0.09943 -0.01192 157 2PX -0.32406 0.02066 0.16800 -0.09214 0.15479 158 2PY 0.22231 -0.36837 -0.08629 -0.30751 -0.06314 159 2PZ 0.23371 0.01319 0.22227 0.10683 -0.05413 160 3S -1.05006 0.44163 -0.33561 -0.94806 0.02282 161 3PX 1.12441 -0.10554 -0.27882 0.30487 -0.56349 162 3PY -0.74558 1.11297 0.20230 0.71179 0.54425 163 3PZ -0.84624 0.13602 -0.55247 -0.31716 0.28065 164 4XX 0.01826 -0.02767 0.02107 -0.03596 -0.01825 165 4YY -0.01640 0.03550 -0.02762 -0.01591 0.00881 166 4ZZ 0.00355 -0.00770 -0.02026 0.01856 0.01280 167 4XY -0.00291 0.00326 -0.06719 0.01659 -0.00227 168 4XZ -0.01608 0.01567 0.03800 0.04072 0.01623 169 4YZ 0.00437 0.00230 -0.03283 0.03014 0.00462 170 14 H 1S 0.13480 -0.07019 0.29528 -0.21755 -0.00730 171 2S 0.30563 -0.21122 0.01012 0.11411 -0.27819 172 15 H 1S -0.09455 -0.12885 0.06123 -0.10113 -0.14200 173 2S -0.06784 0.01386 0.14040 -0.04839 0.17938 174 16 H 1S 0.09450 0.12889 0.06123 -0.10123 0.14191 175 2S 0.06762 -0.01367 0.14067 -0.04838 -0.17936 176 17 H 1S -0.11341 0.09437 -0.09648 0.00726 0.15118 177 2S -0.29991 0.23428 -0.06173 -0.07230 0.18965 178 18 H 1S -0.19283 0.06069 0.03734 -0.02395 0.10147 179 2S 0.10341 -0.21479 -0.22890 0.13299 0.00964 180 19 H 1S 0.19278 -0.06071 0.03748 -0.02388 -0.10147 181 2S -0.10325 0.21466 -0.22897 0.13302 -0.00963 182 20 H 1S 0.14047 -0.10091 0.01243 -0.08960 0.01464 183 2S 0.38806 0.17525 -0.08854 -0.20393 0.29059 184 21 H 1S -0.14055 0.10099 0.01240 -0.08952 -0.01479 185 2S -0.38815 -0.17517 -0.08835 -0.20394 -0.29075 186 22 H 1S -0.13492 0.07030 0.29521 -0.21748 0.00730 187 2S -0.30554 0.21113 0.00984 0.11397 0.27815 188 23 H 1S 0.11353 -0.09443 -0.09638 0.00739 -0.15125 189 2S 0.30000 -0.23438 -0.06140 -0.07224 -0.18963 86 87 88 89 90 V V V V V Eigenvalues -- 0.77438 0.77590 0.80107 0.81625 0.83723 1 1 C 1S -0.03703 0.03280 0.00001 -0.04439 -0.01011 2 2S 0.08968 0.36769 -0.00010 0.18672 0.25903 3 2PX 0.10239 -0.13137 -0.00001 -0.40369 0.46628 4 2PY -0.00001 0.00001 -0.00182 0.00000 -0.00016 5 2PZ 0.28244 -0.29098 -0.00007 -0.24115 0.61852 6 3S -0.09599 -0.79151 0.00019 -0.18265 -0.41825 7 3PX -0.51308 0.79469 0.00000 0.87828 -0.94518 8 3PY 0.00003 -0.00004 -0.06146 -0.00002 0.00028 9 3PZ -0.51563 0.54629 0.00010 0.22997 -1.56826 10 4XX -0.04808 0.01624 -0.00001 -0.17688 0.04115 11 4YY -0.00660 0.08771 -0.00002 0.08526 0.07738 12 4ZZ 0.00397 -0.00014 0.00002 0.07110 -0.08778 13 4XY 0.00000 0.00000 -0.00575 0.00001 -0.00001 14 4XZ -0.02923 0.04690 0.00000 -0.00925 0.03471 15 4YZ 0.00000 0.00001 0.01288 0.00000 0.00000 16 2 C 1S 0.00512 -0.01304 -0.00826 0.01230 0.00472 17 2S 0.07205 0.12224 0.06695 0.16280 0.18955 18 2PX 0.08021 -0.00531 -0.14338 -0.25813 -0.23835 19 2PY -0.02493 -0.17935 -0.44408 -0.03605 -0.01192 20 2PZ 0.16067 0.23353 0.09859 0.02031 -0.09879 21 3S 0.03375 0.43202 -0.92800 -0.27477 -0.47382 22 3PX 0.07631 0.06000 0.57650 0.42568 0.36493 23 3PY 0.01370 0.66717 1.69085 0.04618 -0.05274 24 3PZ -0.12058 -0.35678 -0.04357 -0.16228 0.05393 25 4XX -0.01773 -0.03216 0.01426 -0.00989 0.00423 26 4YY 0.01137 0.04311 -0.07162 0.01538 0.02213 27 4ZZ 0.02127 -0.02047 0.02402 0.02571 -0.01021 28 4XY 0.01157 -0.06279 0.00622 -0.03564 -0.03152 29 4XZ -0.04542 0.03653 -0.01436 -0.02790 0.02193 30 4YZ -0.04007 0.02974 -0.01861 0.03862 0.04568 31 3 C 1S 0.00513 -0.01303 0.00826 0.01230 0.00458 32 2S 0.07199 0.12225 -0.06697 0.16284 0.19111 33 2PX 0.08029 -0.00531 0.14342 -0.25811 -0.23810 34 2PY 0.02474 0.17929 -0.44413 0.03609 0.01105 35 2PZ 0.16065 0.23354 -0.09868 0.02028 -0.10229 36 3S 0.03430 0.43203 0.92779 -0.27471 -0.47124 37 3PX 0.07595 0.06002 -0.57659 0.42565 0.36198 38 3PY -0.01308 -0.66692 1.69107 -0.04597 0.06133 39 3PZ -0.12040 -0.35692 0.04366 -0.16215 0.06670 40 4XX -0.01773 -0.03217 -0.01428 -0.00990 0.00423 41 4YY 0.01140 0.04312 0.07161 0.01539 0.02237 42 4ZZ 0.02126 -0.02047 -0.02401 0.02572 -0.01009 43 4XY -0.01156 0.06279 0.00620 0.03564 0.03156 44 4XZ -0.04542 0.03654 0.01436 -0.02791 0.02191 45 4YZ 0.04007 -0.02974 -0.01861 -0.03862 -0.04571 46 4 H 1S -0.36668 0.26429 0.00002 -0.82227 0.20565 47 2S -0.11971 0.65247 -0.00003 1.32511 -0.97122 48 5 H 1S -0.18388 0.16759 0.00012 0.12873 -0.42549 49 2S 0.36829 -0.25425 -0.00018 -0.42706 1.57422 50 6 O 1S -0.00194 0.00518 -0.00411 0.00605 0.00176 51 2S -0.07987 0.16126 -0.00738 -0.16452 -0.03557 52 2PX 0.13071 -0.11895 -0.01502 0.15486 -0.04804 53 2PY -0.08045 0.13587 0.02931 0.11736 0.08011 54 2PZ -0.03100 0.07559 0.00029 -0.04280 -0.06329 55 3S 0.22255 -0.26535 0.00319 0.32497 0.20787 56 3PX -0.02077 -0.04623 0.10983 -0.12580 0.21391 57 3PY 0.10039 0.02802 -0.13131 -0.14161 -0.06063 58 3PZ 0.08935 -0.06048 -0.01630 -0.04932 0.14551 59 4XX -0.00847 0.06764 0.01154 0.02253 0.00468 60 4YY -0.01852 0.03051 -0.03826 -0.09662 -0.04727 61 4ZZ -0.04059 0.05578 0.00347 -0.06825 0.01831 62 4XY 0.00804 -0.03414 -0.03140 -0.03383 -0.00166 63 4XZ 0.00214 -0.03931 0.00103 -0.02773 -0.04166 64 4YZ -0.00463 0.03857 0.00443 -0.02096 0.03139 65 7 O 1S -0.00194 0.00518 0.00411 0.00605 0.00173 66 2S -0.07987 0.16126 0.00738 -0.16454 -0.03607 67 2PX 0.13070 -0.11894 0.01497 0.15487 -0.04775 68 2PY 0.08047 -0.13587 0.02933 -0.11738 -0.08029 69 2PZ -0.03100 0.07560 -0.00031 -0.04276 -0.06244 70 3S 0.22269 -0.26543 -0.00317 0.32501 0.21108 71 3PX -0.02073 -0.04630 -0.10977 -0.12581 0.21478 72 3PY -0.10046 -0.02803 -0.13130 0.14161 0.05990 73 3PZ 0.08932 -0.06047 0.01627 -0.04933 0.14534 74 4XX -0.00848 0.06764 -0.01154 0.02252 0.00457 75 4YY -0.01851 0.03052 0.03826 -0.09663 -0.04737 76 4ZZ -0.04060 0.05578 -0.00349 -0.06825 0.01810 77 4XY -0.00805 0.03414 -0.03140 0.03383 0.00152 78 4XZ 0.00214 -0.03931 -0.00101 -0.02773 -0.04170 79 4YZ 0.00464 -0.03857 0.00445 0.02096 -0.03137 80 8 C 1S 0.01172 0.00945 0.00096 -0.00945 -0.00568 81 2S 0.12270 -0.00060 -0.00290 -0.09012 -0.16417 82 2PX 0.11667 0.03559 -0.05219 -0.14408 -0.13738 83 2PY -0.07515 -0.10663 0.24765 -0.03189 -0.04965 84 2PZ -0.01784 0.06490 0.38550 -0.05128 -0.04720 85 3S 0.16389 0.15712 0.06987 0.44558 0.68401 86 3PX -0.52381 -0.12129 0.43147 0.35607 0.32260 87 3PY 0.05987 0.28262 -1.12814 0.28618 0.39467 88 3PZ 0.18218 -0.27418 -1.28850 0.04886 -0.03722 89 4XX 0.00891 -0.00262 -0.05173 -0.01195 -0.00902 90 4YY 0.01116 0.00946 0.02224 0.01219 0.00533 91 4ZZ 0.02030 0.00251 0.02572 -0.01604 -0.01823 92 4XY -0.03920 0.02411 -0.00043 0.00085 0.02329 93 4XZ -0.01473 0.00077 0.00197 -0.02256 -0.02914 94 4YZ 0.02345 0.00567 -0.01025 -0.02476 -0.02091 95 9 C 1S 0.01089 -0.00134 0.01672 -0.00066 0.00621 96 2S 0.09234 -0.08385 -0.12665 0.01035 -0.10615 97 2PX 0.02840 -0.08313 -0.32171 -0.02372 0.06077 98 2PY -0.22329 0.17898 0.07888 0.12101 0.25049 99 2PZ -0.47274 -0.36147 -0.18658 0.04966 -0.05390 100 3S 0.06543 0.69023 0.48172 -0.06250 0.13386 101 3PX -0.30004 0.06306 1.31869 -0.10439 -0.23758 102 3PY 0.46272 -0.78008 -0.00426 -0.28999 -0.44274 103 3PZ 1.01915 1.07767 0.05791 0.12420 0.47221 104 4XX -0.01679 -0.01434 0.03168 0.00064 0.00491 105 4YY 0.00616 0.00634 -0.03082 0.00932 0.00693 106 4ZZ 0.02843 0.02286 0.01147 -0.00718 -0.00234 107 4XY 0.00317 -0.00160 -0.01623 -0.00782 -0.00085 108 4XZ -0.02537 0.00065 -0.02043 -0.00393 0.00060 109 4YZ -0.03540 -0.03401 0.00246 -0.00091 0.00494 110 10 C 1S -0.02443 -0.00733 -0.01745 0.00498 -0.00813 111 2S 0.25979 0.15447 0.02621 -0.09584 0.09778 112 2PX 0.16749 0.05072 0.07198 0.04899 -0.01142 113 2PY 0.22479 0.08926 0.22529 0.00271 0.16331 114 2PZ -0.06792 -0.17914 0.02994 0.06303 0.17720 115 3S -0.92548 -1.04262 0.72207 -0.09280 -0.75413 116 3PX -0.23626 -0.31769 -0.24926 -0.04911 0.01022 117 3PY -0.62334 -0.29738 -0.76183 -0.06141 -0.36557 118 3PZ 0.09818 0.58565 -0.72055 0.00236 -0.09627 119 4XX 0.02886 0.02150 -0.00577 0.00487 0.03058 120 4YY -0.00481 0.00630 0.03661 -0.01365 0.00241 121 4ZZ -0.01559 -0.03186 -0.02464 -0.00333 -0.01750 122 4XY -0.02314 -0.02833 -0.00235 -0.01454 -0.01638 123 4XZ 0.00728 -0.00817 0.01955 -0.00604 0.00752 124 4YZ 0.01091 0.07139 -0.00011 0.00714 0.01162 125 11 C 1S -0.02443 -0.00733 0.01746 0.00499 -0.00800 126 2S 0.25982 0.15446 -0.02634 -0.09593 0.09615 127 2PX 0.16750 0.05070 -0.07202 0.04900 -0.01080 128 2PY -0.22484 -0.08926 0.22536 -0.00287 -0.16509 129 2PZ -0.06785 -0.17915 -0.02995 0.06302 0.17692 130 3S -0.92551 -1.04288 -0.72166 -0.09211 -0.74618 131 3PX -0.23612 -0.31761 0.24938 -0.04886 0.00969 132 3PY 0.62344 0.29728 -0.76185 0.06172 0.36703 133 3PZ 0.09790 0.58585 0.72047 0.00203 -0.09751 134 4XX 0.02887 0.02151 0.00576 0.00487 0.03050 135 4YY -0.00481 0.00628 -0.03662 -0.01363 0.00261 136 4ZZ -0.01558 -0.03186 0.02468 -0.00333 -0.01763 137 4XY 0.02314 0.02833 -0.00235 0.01454 0.01639 138 4XZ 0.00727 -0.00818 -0.01956 -0.00605 0.00765 139 4YZ -0.01092 -0.07139 -0.00010 -0.00714 -0.01157 140 12 C 1S 0.01088 -0.00134 -0.01672 -0.00065 0.00629 141 2S 0.09238 -0.08383 0.12664 0.01031 -0.10632 142 2PX 0.02852 -0.08300 0.32176 -0.02372 0.05962 143 2PY 0.22330 -0.17900 0.07896 -0.12088 -0.25086 144 2PZ -0.47279 -0.36146 0.18676 0.04964 -0.05383 145 3S 0.06494 0.69021 -0.48187 -0.06287 0.13557 146 3PX -0.30046 0.06267 -1.31891 -0.10462 -0.23204 147 3PY -0.46285 0.78028 -0.00455 0.28942 0.44197 148 3PZ 1.01931 1.07764 -0.05839 0.12390 0.46609 149 4XX -0.01680 -0.01435 -0.03167 0.00065 0.00522 150 4YY 0.00618 0.00636 0.03083 0.00932 0.00667 151 4ZZ 0.02841 0.02286 -0.01150 -0.00720 -0.00228 152 4XY -0.00317 0.00161 -0.01623 0.00782 0.00084 153 4XZ -0.02535 0.00066 0.02042 -0.00392 0.00042 154 4YZ 0.03541 0.03402 0.00245 0.00092 -0.00498 155 13 C 1S 0.01173 0.00946 -0.00097 -0.00946 -0.00574 156 2S 0.12265 -0.00063 0.00291 -0.09012 -0.16290 157 2PX 0.11679 0.03555 0.05217 -0.14419 -0.14035 158 2PY 0.07526 0.10669 0.24754 0.03190 0.04798 159 2PZ -0.01788 0.06475 -0.38568 -0.05150 -0.05006 160 3S 0.16409 0.15712 -0.06979 0.44582 0.68195 161 3PX -0.52437 -0.12116 -0.43150 0.35628 0.33338 162 3PY -0.06014 -0.28293 -1.12789 -0.28607 -0.38599 163 3PZ 0.18239 -0.27376 1.28893 0.04983 -0.03114 164 4XX 0.00893 -0.00261 0.05174 -0.01196 -0.00904 165 4YY 0.01114 0.00945 -0.02224 0.01220 0.00555 166 4ZZ 0.02030 0.00251 -0.02573 -0.01603 -0.01830 167 4XY 0.03920 -0.02411 -0.00044 -0.00086 -0.02332 168 4XZ -0.01474 0.00077 -0.00196 -0.02257 -0.02912 169 4YZ -0.02345 -0.00567 -0.01030 0.02476 0.02082 170 14 H 1S 0.04104 0.10056 -0.19400 -0.16072 -0.10015 171 2S 0.26944 -0.00772 0.37476 -0.21386 -0.28023 172 15 H 1S 0.12348 0.01987 -0.00253 -0.02885 -0.05663 173 2S -0.25497 0.34037 0.11407 0.16178 0.22938 174 16 H 1S 0.12351 0.01990 0.00254 -0.02877 -0.05683 175 2S -0.25508 0.34037 -0.11430 0.16142 0.22989 176 17 H 1S 0.11201 0.06565 -0.19476 -0.06244 -0.06607 177 2S 0.13521 -0.17690 0.55911 -0.11378 -0.20245 178 18 H 1S -0.12627 0.09878 0.01182 0.07982 -0.05149 179 2S 0.21759 -0.27723 -0.47054 -0.04735 0.24577 180 19 H 1S -0.12630 0.09880 -0.01168 0.07977 -0.05181 181 2S 0.21750 -0.27713 0.47049 -0.04749 0.24601 182 20 H 1S 0.25027 -0.25375 -0.16915 -0.06680 -0.13966 183 2S -0.22882 -0.17489 0.64243 0.03291 0.36355 184 21 H 1S 0.25030 -0.25376 0.16920 -0.06687 -0.13927 185 2S -0.22907 -0.17491 -0.64234 0.03282 0.35389 186 22 H 1S 0.04110 0.10058 0.19405 -0.16076 -0.10012 187 2S 0.26950 -0.00788 -0.37494 -0.21408 -0.28477 188 23 H 1S 0.11199 0.06565 0.19454 -0.06249 -0.06504 189 2S 0.13516 -0.17706 -0.55882 -0.11417 -0.20886 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 -0.00003 0.00078 0.00002 -0.00005 0.01798 2 2S 0.00103 0.00918 -0.00001 0.00079 -0.36054 3 2PX 0.00181 0.02494 0.00031 -0.00050 0.21021 4 2PY 0.03564 0.00001 -0.00053 0.00986 0.00001 5 2PZ 0.00237 0.05689 0.00093 0.00006 -0.02410 6 3S -0.00166 -0.00658 0.00019 -0.00211 0.92997 7 3PX -0.00373 -0.15045 -0.00278 0.00131 -0.52662 8 3PY -0.07789 0.00195 -0.08871 0.01768 0.00009 9 3PZ -0.00610 -0.12838 -0.00191 0.00052 -0.19069 10 4XX 0.00013 -0.00341 -0.00007 0.00004 -0.01116 11 4YY 0.00030 0.00180 -0.00002 0.00005 -0.02428 12 4ZZ -0.00031 0.00564 0.00015 -0.00011 0.03765 13 4XY 0.00514 -0.00046 0.02085 0.01017 0.00003 14 4XZ 0.00013 0.00043 -0.00002 -0.00003 0.01092 15 4YZ 0.00281 -0.00006 0.00265 -0.00426 -0.00001 16 2 C 1S -0.01912 -0.01165 -0.00723 0.00003 -0.01133 17 2S 0.19750 0.15471 -0.02745 0.00317 0.22615 18 2PX 0.02766 0.14642 -0.01825 0.05403 -0.00845 19 2PY 0.12253 0.07470 0.07004 0.32472 0.20907 20 2PZ -0.46013 -0.04076 -0.03063 -0.15181 -0.30905 21 3S 0.31156 -0.22653 -0.08979 0.49954 -0.76179 22 3PX -0.38041 -0.09936 0.01608 -0.28040 -0.08713 23 3PY -1.04089 -0.17923 0.33771 -0.98857 -0.56638 24 3PZ 1.69444 0.09685 0.16145 0.44926 0.60218 25 4XX 0.00571 -0.03090 0.02940 0.01745 0.02266 26 4YY 0.02937 0.00922 -0.00182 0.04165 -0.00467 27 4ZZ 0.01127 0.02278 -0.03594 -0.02398 0.01425 28 4XY -0.00665 0.00055 -0.00808 -0.00858 -0.02311 29 4XZ -0.00118 0.00501 0.00885 0.01988 0.01187 30 4YZ 0.00574 0.02681 0.00649 0.02060 0.05364 31 3 C 1S 0.01915 -0.01197 0.00671 0.00003 -0.01134 32 2S -0.19590 0.15356 0.03372 -0.00438 0.22624 33 2PX -0.02949 0.14544 0.02497 -0.05392 -0.00870 34 2PY 0.12252 -0.07769 0.06686 0.32582 -0.20740 35 2PZ 0.45924 -0.04232 0.02913 0.15350 -0.30857 36 3S -0.31566 -0.23064 0.08107 -0.49538 -0.76413 37 3PX 0.38328 -0.09855 -0.02080 0.28082 -0.08601 38 3PY -1.04012 0.16437 0.34471 -0.99158 0.56187 39 3PZ -1.69389 0.10487 -0.15747 -0.45249 0.60101 40 4XX -0.00571 -0.02958 -0.03075 -0.01757 0.02258 41 4YY -0.02919 0.00914 0.00219 -0.04163 -0.00487 42 4ZZ -0.01131 0.02120 0.03690 0.02390 0.01439 43 4XY -0.00641 -0.00019 -0.00817 -0.00871 0.02307 44 4XZ 0.00137 0.00538 -0.00867 -0.01996 0.01176 45 4YZ 0.00534 -0.02707 0.00541 0.02089 -0.05353 46 4 H 1S 0.00074 -0.03271 -0.00072 -0.00016 0.09011 47 2S -0.00371 -0.08827 -0.00153 0.00146 -0.63607 48 5 H 1S -0.00152 -0.00756 -0.00003 -0.00081 0.29713 49 2S 0.00601 0.08011 0.00094 0.00078 -0.31502 50 6 O 1S -0.00502 -0.00055 -0.00249 -0.00058 0.00503 51 2S -0.05830 0.01722 0.05047 -0.06258 -0.02258 52 2PX 0.03287 -0.00554 -0.02760 -0.02009 -0.01077 53 2PY 0.01783 -0.00366 -0.04712 0.00265 0.08223 54 2PZ 0.09801 -0.01072 -0.07348 -0.05323 0.06932 55 3S 0.42411 -0.02084 -0.01310 0.18720 -0.07606 56 3PX 0.13520 0.04230 0.10041 0.02520 0.04401 57 3PY 0.09450 -0.01669 0.02613 0.07404 -0.23099 58 3PZ -0.01809 0.00844 0.02499 0.06623 -0.09490 59 4XX -0.00829 0.01885 0.03727 -0.01615 0.00345 60 4YY -0.01165 -0.00504 0.01451 0.00167 -0.01635 61 4ZZ -0.02836 0.00205 -0.00535 -0.03172 -0.00910 62 4XY 0.01907 -0.00481 0.00256 0.01808 0.00032 63 4XZ -0.00331 0.00588 0.00985 0.01716 0.00683 64 4YZ -0.00379 0.00514 -0.00904 -0.00914 -0.01101 65 7 O 1S 0.00503 -0.00066 0.00245 0.00056 0.00503 66 2S 0.05805 0.01935 -0.04968 0.06266 -0.02224 67 2PX -0.03330 -0.00674 0.02732 0.02016 -0.01062 68 2PY 0.01721 0.00571 -0.04681 0.00307 -0.08220 69 2PZ -0.09849 -0.01388 0.07293 0.05284 0.06969 70 3S -0.42241 -0.02113 0.01201 -0.18683 -0.07680 71 3PX -0.13341 0.04676 -0.09865 -0.02543 0.04396 72 3PY 0.09496 0.01551 0.02666 0.07287 0.23129 73 3PZ 0.01920 0.00954 -0.02466 -0.06570 -0.09529 74 4XX 0.00836 0.02046 -0.03647 0.01610 0.00354 75 4YY 0.01128 -0.00443 -0.01466 -0.00159 -0.01635 76 4ZZ 0.02849 0.00179 0.00540 0.03176 -0.00894 77 4XY 0.01910 0.00469 0.00275 0.01806 -0.00025 78 4XZ 0.00300 0.00632 -0.00951 -0.01718 0.00672 79 4YZ -0.00402 -0.00474 -0.00923 -0.00919 0.01096 80 8 C 1S -0.00848 -0.00475 -0.00724 0.00116 -0.01042 81 2S 0.17226 0.13097 0.04353 0.06183 0.47094 82 2PX -0.36262 -0.32008 0.06707 0.19036 0.20282 83 2PY 0.23849 0.05176 0.11997 0.11929 0.16034 84 2PZ -0.30833 -0.50701 0.21985 0.20179 -0.01116 85 3S -0.37799 -0.32908 -0.72117 -0.00792 -0.80367 86 3PX 1.37049 0.43858 0.02514 -0.48072 -0.43727 87 3PY -1.23154 -0.13930 -0.63846 -0.37735 -0.24293 88 3PZ 0.50128 0.76636 -1.19256 -0.81940 0.09709 89 4XX -0.00028 0.05904 0.02221 -0.00355 -0.02240 90 4YY 0.03047 0.01352 0.01506 0.01368 0.07234 91 4ZZ -0.01543 -0.05870 -0.05730 0.00297 0.02024 92 4XY 0.00374 0.05345 -0.00097 -0.01945 -0.07858 93 4XZ 0.01020 0.02696 0.06070 -0.00548 -0.00497 94 4YZ 0.01211 0.10440 0.00747 0.00680 0.02520 95 9 C 1S 0.00850 -0.00968 -0.01173 -0.02346 0.00734 96 2S -0.02743 -0.05859 -0.00131 0.26392 0.00139 97 2PX -0.18826 -0.13077 -0.22402 0.00064 0.01659 98 2PY 0.09359 -0.09719 0.29591 0.24696 0.03758 99 2PZ 0.01940 -0.07581 0.12011 0.06761 -0.11013 100 3S 0.46091 0.36008 1.28504 -0.79051 0.48322 101 3PX 0.92931 0.09439 1.20281 0.15437 -0.13706 102 3PY -0.11841 0.12294 -1.39760 -0.26221 -0.06036 103 3PZ -0.75100 0.08563 -0.03577 -0.07755 0.56045 104 4XX 0.03816 -0.01148 -0.01607 0.05241 0.03671 105 4YY -0.03428 -0.01106 0.00048 -0.08040 -0.01456 106 4ZZ 0.01411 0.00853 0.04157 0.04449 0.00577 107 4XY 0.00652 0.00412 0.03115 0.00659 0.03786 108 4XZ -0.02551 -0.00179 -0.00302 -0.00656 -0.03327 109 4YZ 0.00590 0.00163 -0.00343 0.04502 -0.02161 110 10 C 1S 0.01838 0.01254 0.00913 -0.02069 0.01626 111 2S -0.19466 -0.10423 0.14412 0.21034 0.06516 112 2PX 0.12904 0.05452 0.30601 -0.19575 0.23096 113 2PY 0.16673 -0.06389 -0.50586 0.14700 -0.01992 114 2PZ -0.07565 -0.04478 -0.26196 0.41408 -0.20066 115 3S 0.76444 0.11384 -1.91049 0.15977 -0.54634 116 3PX -0.30190 -0.16756 -1.42546 0.62901 -0.33964 117 3PY 0.04395 0.00735 1.99411 -0.86462 -0.20070 118 3PZ 0.08271 0.15536 1.54166 -1.24204 0.57156 119 4XX -0.00912 0.01119 0.01594 0.01435 -0.02961 120 4YY 0.01819 -0.01109 -0.07110 0.04321 0.00017 121 4ZZ -0.01476 -0.00251 0.02290 -0.00789 0.04113 122 4XY 0.00038 -0.02323 0.00849 0.01918 -0.03551 123 4XZ 0.01846 -0.02961 -0.01009 0.03288 0.01095 124 4YZ -0.00764 0.01834 -0.00550 -0.04383 0.06147 125 11 C 1S -0.01843 0.01293 -0.00857 0.02061 0.01638 126 2S 0.19541 -0.09771 -0.14876 -0.21070 0.06380 127 2PX -0.12898 0.06799 -0.30351 0.19452 0.23195 128 2PY 0.16547 0.08584 -0.50231 0.14687 0.02028 129 2PZ 0.07702 -0.05636 0.25961 -0.41307 -0.20278 130 3S -0.77069 0.02924 1.91524 -0.15664 -0.54519 131 3PX 0.30185 -0.23049 1.41717 -0.62730 -0.34242 132 3PY 0.04698 -0.09429 1.99110 -0.86554 0.19774 133 3PZ -0.08329 0.22377 -1.53381 1.23898 0.57727 134 4XX 0.00935 0.01189 -0.01545 -0.01418 -0.02970 135 4YY -0.01818 -0.01417 0.07053 -0.04323 -0.00002 136 4ZZ 0.01464 -0.00154 -0.02297 0.00767 0.04117 137 4XY 0.00053 0.02283 0.00949 0.01899 0.03562 138 4XZ -0.01840 -0.02998 0.00874 -0.03297 0.01078 139 4YZ -0.00775 -0.01807 -0.00626 -0.04350 -0.06171 140 12 C 1S -0.00846 -0.01020 0.01129 0.02342 0.00749 141 2S 0.02652 -0.05842 -0.00117 -0.26394 -0.00021 142 2PX 0.18871 -0.14055 0.21799 -0.00076 0.01663 143 2PY 0.09160 0.08371 0.30035 0.24734 -0.03589 144 2PZ -0.01984 -0.07065 -0.12314 -0.06707 -0.11055 145 3S -0.45946 0.41687 -1.26839 0.78801 0.48735 146 3PX -0.93145 0.14764 -1.19716 -0.15360 -0.13793 147 3PY -0.11477 -0.06020 -1.40269 -0.26306 0.05747 148 3PZ 0.75486 0.08456 0.03838 0.07448 0.56077 149 4XX -0.03810 -0.01212 0.01554 -0.05261 0.03644 150 4YY 0.03431 -0.01109 -0.00097 0.08048 -0.01411 151 4ZZ -0.01413 0.01040 -0.04117 -0.04452 0.00548 152 4XY 0.00652 -0.00552 0.03097 0.00681 -0.03781 153 4XZ 0.02550 -0.00196 0.00295 0.00674 -0.03323 154 4YZ 0.00587 -0.00146 -0.00349 0.04489 0.02185 155 13 C 1S 0.00842 -0.00507 0.00703 -0.00111 -0.01043 156 2S -0.17341 0.13291 -0.03769 -0.06426 0.47066 157 2PX 0.36135 -0.31677 -0.08098 -0.19145 0.20177 158 2PY 0.23887 -0.05720 0.11750 0.12004 -0.15972 159 2PZ 0.30771 -0.49688 -0.24188 -0.20193 -0.01211 160 3S 0.38322 -0.36097 0.70538 0.01199 -0.80313 161 3PX -1.36766 0.43948 -0.00619 0.48293 -0.43476 162 3PY -1.23474 0.16767 -0.63093 -0.37822 0.24131 163 3PZ -0.50107 0.71282 1.22520 0.81932 0.10127 164 4XX 0.00021 0.05995 -0.01956 0.00370 -0.02239 165 4YY -0.03039 0.01414 -0.01449 -0.01407 0.07227 166 4ZZ 0.01527 -0.06112 0.05467 -0.00309 0.02025 167 4XY 0.00355 -0.05332 -0.00334 -0.01987 0.07847 168 4XZ -0.01043 0.02964 -0.05943 0.00552 -0.00501 169 4YZ 0.01223 -0.10466 0.00284 0.00689 -0.02516 170 14 H 1S 0.02081 0.36369 0.14517 -0.08376 -0.33106 171 2S -0.52171 -0.77229 0.21558 0.61879 0.73989 172 15 H 1S -0.05416 -0.00638 -0.20706 -0.28588 -0.06336 173 2S 0.18879 -0.10968 0.77980 0.70989 0.06726 174 16 H 1S 0.05363 -0.01569 0.20672 0.28629 -0.06160 175 2S -0.18698 -0.07432 -0.78455 -0.71064 0.06243 176 17 H 1S 0.14532 -0.44857 0.09579 0.00080 -0.04798 177 2S -0.75045 1.03581 0.26007 0.42319 0.26604 178 18 H 1S -0.06172 0.12960 -0.15474 0.32051 0.24803 179 2S 0.22341 -0.34269 1.38742 -1.28140 -0.46064 180 19 H 1S 0.06149 0.12274 0.16034 -0.32180 0.24637 181 2S -0.22163 -0.28138 -1.40126 1.28379 -0.45452 182 20 H 1S 0.07686 -0.06064 0.18188 0.22514 -0.19639 183 2S -1.25971 0.19864 -0.05063 -0.72124 0.90557 184 21 H 1S -0.07802 -0.05262 -0.18405 -0.22407 -0.19754 185 2S 1.26280 0.19559 0.05810 0.71635 0.90850 186 22 H 1S -0.02162 0.36963 -0.12874 0.08565 -0.33069 187 2S 0.51932 -0.76197 -0.24930 -0.62286 0.73670 188 23 H 1S -0.14611 -0.44391 -0.11543 -0.00068 -0.04801 189 2S 0.74937 1.04628 -0.21403 -0.42419 0.26385 96 97 98 99 100 V V V V V Eigenvalues -- 0.88052 0.88423 0.89238 0.89326 0.90781 1 1 C 1S 0.02894 -0.00004 -0.00009 -0.01617 0.01092 2 2S 0.27528 -0.00075 -0.00374 -0.69086 -0.30479 3 2PX 0.00541 0.00013 0.00119 0.22651 0.02854 4 2PY 0.00001 0.00331 0.02110 -0.00011 0.00001 5 2PZ -0.03924 -0.00003 -0.00048 -0.08484 -0.20101 6 3S -0.70124 0.00185 0.00915 1.68034 0.88292 7 3PX -0.45270 0.00045 -0.00090 -0.20460 0.33178 8 3PY -0.00005 -0.03775 -0.08778 0.00050 -0.00001 9 3PZ 0.18266 -0.00021 -0.00025 -0.04551 0.20790 10 4XX -0.04006 0.00006 0.00005 0.00695 0.01208 11 4YY -0.02070 0.00000 -0.00024 -0.04848 0.01974 12 4ZZ 0.12045 -0.00017 -0.00027 -0.04687 -0.01474 13 4XY 0.00000 0.00146 0.00507 -0.00003 0.00000 14 4XZ -0.05852 0.00008 0.00008 0.01008 0.04254 15 4YZ 0.00001 0.00581 0.00142 -0.00001 0.00000 16 2 C 1S -0.00486 -0.00381 -0.00758 0.01188 -0.00971 17 2S -0.35378 -0.19095 0.11474 -0.32960 0.26500 18 2PX -0.00354 0.02920 0.02025 -0.15029 0.04528 19 2PY -0.13748 -0.09152 0.13515 -0.22328 0.13382 20 2PZ -0.08729 0.18247 -0.31294 0.27329 -0.09052 21 3S 0.55598 0.42224 0.22235 0.89232 -0.46074 22 3PX 0.08327 0.03842 -0.46370 0.37241 -0.13815 23 3PY 0.28641 0.41919 -0.87386 0.52700 -0.34203 24 3PZ -0.01794 -0.56139 1.15851 -0.58008 0.32979 25 4XX -0.06699 -0.00533 0.02775 -0.02989 0.01119 26 4YY -0.00584 -0.01547 0.02782 -0.00882 0.00550 27 4ZZ -0.00096 -0.01067 -0.01167 0.00491 0.02352 28 4XY 0.04328 0.00072 -0.00472 0.04330 -0.06227 29 4XZ 0.05022 0.01079 0.00612 -0.07125 -0.01964 30 4YZ 0.00578 -0.00294 0.01659 -0.04034 0.04008 31 3 C 1S -0.00485 0.00384 0.00770 0.01180 -0.00971 32 2S -0.35338 0.19129 -0.11769 -0.32865 0.26500 33 2PX -0.00361 -0.02943 -0.02181 -0.15005 0.04529 34 2PY 0.13742 -0.09150 0.13718 0.22194 -0.13388 35 2PZ -0.08760 -0.18192 0.31568 0.27025 -0.09061 36 3S 0.55472 -0.42225 -0.21416 0.89513 -0.46072 37 3PX 0.08359 -0.03813 0.46737 0.36772 -0.13830 38 3PY -0.28622 0.41906 -0.87856 -0.51851 0.34219 39 3PZ -0.01709 0.56066 -1.16408 -0.56862 0.33001 40 4XX -0.06699 0.00545 -0.02797 -0.02960 0.01120 41 4YY -0.00584 0.01547 -0.02791 -0.00855 0.00551 42 4ZZ -0.00092 0.01067 0.01174 0.00476 0.02350 43 4XY -0.04327 0.00076 -0.00510 -0.04324 0.06228 44 4XZ 0.05019 -0.01100 -0.00689 -0.07117 -0.01962 45 4YZ -0.00577 -0.00286 0.01696 0.04016 -0.04010 46 4 H 1S -0.16575 0.00037 0.00135 0.24085 0.18270 47 2S 0.20898 -0.00071 -0.00411 -0.76747 -0.15197 48 5 H 1S 0.38628 -0.00046 -0.00010 -0.01279 0.15911 49 2S -0.30911 0.00017 -0.00165 -0.30823 -0.45518 50 6 O 1S -0.01299 0.00103 -0.00464 -0.00363 0.01199 51 2S 0.12910 0.00278 0.00742 -0.21769 -0.06978 52 2PX -0.16597 -0.07114 0.02326 -0.02467 0.07963 53 2PY -0.13219 0.01965 0.00062 0.16155 0.24087 54 2PZ 0.15155 -0.08689 0.03845 -0.16671 -0.01348 55 3S 0.05213 -0.02040 0.25102 0.26608 -0.17478 56 3PX 0.22840 0.06258 0.10513 0.11016 -0.17269 57 3PY 0.36120 -0.05535 0.07954 -0.15817 -0.46441 58 3PZ -0.12349 0.02358 -0.02491 0.15034 -0.04795 59 4XX 0.04316 0.01007 0.00691 -0.07741 -0.01059 60 4YY 0.07699 0.00055 0.01367 -0.05493 -0.04995 61 4ZZ -0.00420 -0.00591 -0.01661 -0.08985 -0.01251 62 4XY -0.04489 -0.00825 0.02229 0.03834 0.01336 63 4XZ 0.02635 -0.00617 -0.00548 0.02366 -0.00818 64 4YZ -0.01067 -0.00981 -0.00222 -0.02180 0.01617 65 7 O 1S -0.01299 -0.00101 0.00462 -0.00368 0.01199 66 2S 0.12912 -0.00337 -0.00978 -0.21759 -0.06981 67 2PX -0.16580 0.07149 -0.02340 -0.02456 0.07963 68 2PY 0.13225 0.01909 -0.00123 -0.16155 -0.24091 69 2PZ 0.15174 0.08630 -0.04026 -0.16647 -0.01351 70 3S 0.05200 0.02062 -0.24836 0.26866 -0.17467 71 3PX 0.22821 -0.06299 -0.10418 0.11141 -0.17269 72 3PY -0.36128 -0.05429 0.08165 0.15738 0.46445 73 3PZ -0.12353 -0.02309 0.02651 0.15016 -0.04791 74 4XX 0.04315 -0.01028 -0.00774 -0.07731 -0.01060 75 4YY 0.07698 -0.00080 -0.01431 -0.05479 -0.04994 76 4ZZ -0.00417 0.00580 0.01568 -0.09003 -0.01253 77 4XY 0.04488 -0.00841 0.02186 -0.03856 -0.01337 78 4XZ 0.02637 0.00613 0.00570 0.02360 -0.00818 79 4YZ 0.01066 -0.00981 -0.00199 0.02184 -0.01617 80 8 C 1S -0.01786 0.00443 -0.00526 -0.02055 0.00056 81 2S -0.07230 -0.19815 0.07302 -0.12571 0.04541 82 2PX 0.01460 -0.36625 0.10834 -0.03478 -0.04990 83 2PY 0.07398 0.13670 0.07650 -0.01949 -0.06127 84 2PZ 0.04642 -0.13366 0.37838 0.01776 0.12154 85 3S 0.52757 0.35587 0.08022 0.78625 0.23844 86 3PX -0.22116 1.35708 -0.05972 -0.06676 -0.11459 87 3PY 0.03905 -1.12361 -0.73728 0.31610 0.06313 88 3PZ -0.06175 0.10062 -1.19394 0.06478 -0.23203 89 4XX -0.02363 0.02713 -0.02258 -0.02722 0.00029 90 4YY 0.01310 -0.00001 0.00748 0.01667 0.00500 91 4ZZ -0.00650 -0.05030 0.02669 -0.02067 0.00721 92 4XY 0.01753 0.03298 0.01654 0.00608 0.03103 93 4XZ -0.01522 0.03449 -0.03806 -0.02824 -0.03274 94 4YZ 0.05424 -0.00752 -0.03109 0.03617 0.01481 95 9 C 1S 0.01701 -0.00920 0.01992 0.00751 0.01145 96 2S -0.37062 -0.11237 -0.26690 -0.06157 -0.03703 97 2PX 0.08635 -0.21914 0.02623 0.01471 -0.06087 98 2PY -0.11649 -0.19638 -0.47733 -0.08791 -0.37130 99 2PZ -0.00375 0.24499 0.23656 -0.00523 -0.01028 100 3S 0.53349 -0.76093 0.33002 0.06137 -0.00387 101 3PX -0.33110 1.05458 0.51944 -0.39793 -0.02056 102 3PY 0.87914 0.81613 1.43383 0.29800 0.99126 103 3PZ 0.52143 -1.75207 -0.99551 0.51431 -0.00342 104 4XX 0.03019 -0.02017 -0.00997 0.01661 -0.01615 105 4YY -0.02658 -0.00078 0.06473 0.01048 0.04391 106 4ZZ -0.04045 -0.02199 -0.07770 -0.03935 -0.04949 107 4XY 0.00549 -0.01369 -0.03462 -0.01614 -0.01387 108 4XZ 0.00370 0.03090 0.00340 -0.01035 -0.01668 109 4YZ -0.01133 0.07115 0.01881 -0.03844 0.00910 110 10 C 1S -0.01188 -0.00903 0.01014 0.00223 -0.00894 111 2S 0.06880 0.09184 -0.15354 -0.13839 0.26703 112 2PX 0.02385 -0.15502 0.00543 -0.03813 -0.23960 113 2PY 0.29208 -0.24006 -0.12681 0.02526 0.15014 114 2PZ 0.24915 0.44731 0.09722 -0.11164 0.29264 115 3S -0.97048 0.40095 0.89218 -0.21289 -0.55732 116 3PX 0.16027 0.59888 0.24932 0.05339 0.55200 117 3PY -1.00569 1.34551 0.62931 -0.40654 -0.49976 118 3PZ -0.60592 -2.31561 -0.75727 0.12452 -0.84930 119 4XX 0.04159 0.02096 -0.01381 -0.01213 0.00662 120 4YY -0.03325 -0.02562 -0.02248 -0.04383 0.00230 121 4ZZ 0.00898 0.04139 0.04434 0.02129 0.03243 122 4XY -0.02359 0.01274 0.00153 -0.06376 0.03012 123 4XZ 0.01717 -0.02644 -0.01463 -0.03939 0.02847 124 4YZ -0.00868 -0.02425 0.00574 0.04008 -0.04544 125 11 C 1S -0.01187 0.00905 -0.01011 0.00232 -0.00894 126 2S 0.06872 -0.09202 0.15217 -0.13969 0.26700 127 2PX 0.02425 0.15480 -0.00586 -0.03818 -0.23965 128 2PY -0.29275 -0.23956 -0.12691 -0.02350 -0.15000 129 2PZ 0.24806 -0.44786 -0.09848 -0.11008 0.29279 130 3S -0.97195 -0.39906 -0.89375 -0.20393 -0.55702 131 3PX 0.15861 -0.59880 -0.24865 0.05645 0.55228 132 3PY 1.00913 1.34404 0.63306 0.39738 0.49900 133 3PZ -0.60038 2.31661 0.75858 0.11359 -0.85014 134 4XX 0.04156 -0.02107 0.01364 -0.01222 0.00662 135 4YY -0.03318 0.02564 0.02205 -0.04412 0.00230 136 4ZZ 0.00884 -0.04138 -0.04409 0.02181 0.03244 137 4XY 0.02362 0.01276 0.00217 0.06372 -0.03013 138 4XZ 0.01724 0.02637 0.01423 -0.03959 0.02847 139 4YZ 0.00862 -0.02429 0.00532 -0.04009 0.04545 140 12 C 1S 0.01703 0.00918 -0.01984 0.00770 0.01145 141 2S -0.37030 0.11320 0.26649 -0.06438 -0.03717 142 2PX 0.08676 0.21900 -0.02616 0.01458 -0.06086 143 2PY 0.11571 -0.19662 -0.47624 0.09283 0.37147 144 2PZ -0.00458 -0.24488 -0.23656 -0.00248 -0.01015 145 3S 0.53544 0.75938 -0.32965 0.06373 -0.00374 146 3PX -0.33341 -1.05433 -0.52330 -0.39054 -0.02011 147 3PY -0.87624 0.81795 1.43054 -0.31311 -0.99173 148 3PZ 0.52607 1.75110 1.00017 0.50147 -0.00422 149 4XX 0.03024 0.02013 0.01013 0.01650 -0.01615 150 4YY -0.02662 0.00086 -0.06458 0.01113 0.04392 151 4ZZ -0.04035 0.02202 0.07729 -0.04016 -0.04952 152 4XY -0.00554 -0.01365 -0.03445 0.01650 0.01390 153 4XZ 0.00363 -0.03091 -0.00352 -0.01026 -0.01667 154 4YZ 0.01150 0.07117 0.01922 0.03816 -0.00912 155 13 C 1S -0.01787 -0.00441 0.00505 -0.02060 0.00056 156 2S -0.07190 0.19805 -0.07395 -0.12528 0.04537 157 2PX 0.01522 0.36620 -0.10843 -0.03410 -0.04989 158 2PY -0.07368 0.13696 0.07657 0.01845 0.06121 159 2PZ 0.04646 0.13380 -0.37809 0.02165 0.12175 160 3S 0.52673 -0.35590 -0.07299 0.78748 0.23847 161 3PX -0.22358 -1.35665 0.05855 -0.06549 -0.11422 162 3PY -0.04161 -1.12404 -0.73992 -0.30648 -0.06256 163 3PZ -0.06140 -0.10070 1.19464 0.05199 -0.23288 164 4XX -0.02367 -0.02712 0.02227 -0.02743 0.00028 165 4YY 0.01308 0.00000 -0.00729 0.01673 0.00500 166 4ZZ -0.00640 0.05030 -0.02683 -0.02045 0.00722 167 4XY -0.01745 0.03301 0.01656 -0.00629 -0.03104 168 4XZ -0.01527 -0.03453 0.03776 -0.02857 -0.03273 169 4YZ -0.05429 -0.00738 -0.03142 -0.03584 -0.01480 170 14 H 1S -0.12416 0.26380 -0.20020 -0.17326 0.06428 171 2S 0.08338 -0.89435 0.63913 -0.05608 0.02796 172 15 H 1S -0.00094 0.03617 0.28874 0.05338 0.35196 173 2S -0.65077 -0.44540 -1.29625 -0.26494 -0.92706 174 16 H 1S -0.00118 -0.03610 -0.28801 0.05628 0.35205 175 2S -0.64895 0.44661 1.29322 -0.27835 -0.92749 176 17 H 1S -0.25425 0.14923 -0.06495 -0.22331 -0.04646 177 2S 0.05726 -0.40346 0.73715 0.05328 -0.18554 178 18 H 1S -0.02513 0.11086 -0.01655 0.31613 -0.16512 179 2S 0.81862 -0.78218 0.01849 -0.24743 1.04568 180 19 H 1S -0.02540 -0.11051 0.01983 0.31602 -0.16508 181 2S 0.82034 0.78049 -0.02131 -0.24805 1.04549 182 20 H 1S 0.01395 -0.01560 0.17558 0.24362 -0.18208 183 2S -0.29951 0.61890 -1.05620 -1.01412 0.62096 184 21 H 1S 0.01394 0.01588 -0.17323 0.24549 -0.18195 185 2S -0.30040 -0.61962 1.04662 -1.02432 0.62069 186 22 H 1S -0.12463 -0.26383 0.19819 -0.17498 0.06419 187 2S 0.08477 0.89426 -0.63898 -0.05047 0.02818 188 23 H 1S -0.25450 -0.14881 0.06291 -0.22389 -0.04650 189 2S 0.05760 0.40298 -0.73669 0.06069 -0.18506 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 0.00438 -0.00423 0.00000 0.00000 0.00000 2 2S -0.69569 -0.34056 -0.00021 -0.00002 0.00004 3 2PX 0.22373 0.22108 0.00010 0.00001 -0.00002 4 2PY -0.00001 -0.00001 0.03649 -0.08638 -0.05069 5 2PZ -0.26288 0.05931 -0.00002 -0.00004 -0.00001 6 3S 1.84093 0.89732 0.00055 0.00008 -0.00011 7 3PX -0.32132 -0.70040 -0.00025 0.00007 0.00004 8 3PY 0.00003 0.00003 -0.07586 0.14588 0.13059 9 3PZ 0.46531 -0.30026 -0.00001 0.00006 0.00004 10 4XX -0.02779 -0.05093 -0.00002 0.00000 0.00000 11 4YY -0.07920 -0.04032 -0.00002 0.00000 0.00000 12 4ZZ 0.05405 0.04807 0.00002 0.00000 0.00001 13 4XY 0.00000 0.00001 0.01012 -0.01942 0.06352 14 4XZ -0.00326 -0.00588 0.00000 0.00001 0.00000 15 4YZ 0.00000 0.00001 -0.02233 0.07133 0.07642 16 2 C 1S -0.00238 -0.00692 -0.01187 0.01348 -0.00830 17 2S -0.13416 0.00136 0.02179 0.03036 -0.53142 18 2PX -0.06501 -0.06591 -0.02319 0.08654 0.00612 19 2PY 0.01944 0.05580 0.08712 0.03890 0.02255 20 2PZ 0.03531 -0.11090 -0.19343 0.02886 0.16412 21 3S 0.26255 -0.31821 0.36665 -0.16468 1.24286 22 3PX 0.14434 0.19623 0.05470 -0.67229 0.06402 23 3PY -0.01701 -0.25683 -0.61139 -0.16685 -0.03392 24 3PZ -0.04361 0.17416 0.82528 -0.02497 -1.04100 25 4XX 0.00517 -0.02070 0.00684 -0.00867 -0.02471 26 4YY -0.02325 -0.00895 0.01149 0.00753 -0.01053 27 4ZZ 0.01497 0.01092 -0.00625 0.01787 -0.04729 28 4XY 0.00481 0.03831 -0.01030 0.00345 -0.00212 29 4XZ -0.02064 0.00430 0.00189 0.01724 0.06633 30 4YZ -0.03642 0.07697 0.00969 -0.01484 0.00914 31 3 C 1S -0.00238 -0.00693 0.01187 -0.01348 0.00830 32 2S -0.13418 0.00150 -0.02184 -0.03034 0.53148 33 2PX -0.06500 -0.06591 0.02313 -0.08655 -0.00611 34 2PY -0.01944 -0.05581 0.08709 0.03890 0.02256 35 2PZ 0.03530 -0.11102 0.19343 -0.02876 -0.16416 36 3S 0.26295 -0.31840 -0.36671 0.16475 -1.24288 37 3PX 0.14416 0.19616 -0.05451 0.67231 -0.06410 38 3PY 0.01733 0.25698 -0.61126 -0.16686 -0.03401 39 3PZ -0.04333 0.17475 -0.82529 0.02481 1.04108 40 4XX 0.00516 -0.02069 -0.00685 0.00867 0.02473 41 4YY -0.02324 -0.00894 -0.01150 -0.00754 0.01053 42 4ZZ 0.01499 0.01093 0.00626 -0.01785 0.04727 43 4XY -0.00481 -0.03830 -0.01032 0.00347 -0.00210 44 4XZ -0.02066 0.00428 -0.00189 -0.01725 -0.06632 45 4YZ 0.03643 -0.07697 0.00967 -0.01482 0.00914 46 4 H 1S 0.14863 -0.05354 0.00001 0.00003 0.00001 47 2S -0.63638 -0.61424 -0.00028 0.00001 0.00005 48 5 H 1S 0.44490 0.20062 0.00012 0.00001 0.00002 49 2S -1.19522 -0.22754 -0.00025 -0.00007 0.00000 50 6 O 1S -0.00183 -0.00268 -0.00301 -0.00043 0.00814 51 2S -0.06448 -0.01899 0.04519 -0.22338 0.00330 52 2PX 0.06773 -0.05496 -0.00936 0.09074 0.26157 53 2PY 0.08947 -0.03321 -0.07332 0.22663 0.07372 54 2PZ 0.06422 -0.00849 -0.00368 0.15985 0.19081 55 3S 0.03647 0.11118 0.03159 0.54393 -0.08913 56 3PX -0.03571 0.19374 0.10255 -0.11663 -0.46015 57 3PY -0.15859 0.02860 0.15137 -0.28472 -0.14660 58 3PZ -0.11705 -0.00151 0.05843 -0.24516 -0.29045 59 4XX -0.03440 0.02920 0.01275 -0.06207 0.04515 60 4YY 0.00283 -0.00887 0.00876 -0.03619 0.03132 61 4ZZ -0.04953 -0.03124 0.01901 -0.10225 -0.06398 62 4XY 0.02908 -0.00583 0.01341 -0.00919 0.01636 63 4XZ 0.01331 0.01551 0.00037 -0.00328 -0.00606 64 4YZ -0.03057 -0.02545 -0.00358 -0.00054 -0.01323 65 7 O 1S -0.00183 -0.00268 0.00301 0.00043 -0.00813 66 2S -0.06449 -0.01899 -0.04521 0.22335 -0.00328 67 2PX 0.06772 -0.05501 0.00936 -0.09070 -0.26157 68 2PY -0.08946 0.03324 -0.07332 0.22657 0.07375 69 2PZ 0.06426 -0.00850 0.00370 -0.15992 -0.19078 70 3S 0.03660 0.11128 -0.03152 -0.54389 0.08908 71 3PX -0.03563 0.19386 -0.10246 0.11658 0.46011 72 3PY 0.15854 -0.02868 0.15138 -0.28464 -0.14665 73 3PZ -0.11710 -0.00148 -0.05845 0.24524 0.29042 74 4XX -0.03441 0.02920 -0.01274 0.06206 -0.04515 75 4YY 0.00282 -0.00888 -0.00877 0.03617 -0.03132 76 4ZZ -0.04952 -0.03123 -0.01904 0.10224 0.06400 77 4XY -0.02908 0.00583 0.01340 -0.00919 0.01636 78 4XZ 0.01330 0.01551 -0.00036 0.00328 0.00606 79 4YZ 0.03057 0.02545 -0.00355 -0.00054 -0.01324 80 8 C 1S 0.00602 0.00738 0.02599 0.01225 -0.00451 81 2S -0.24755 -0.46345 -0.70411 -0.20291 -0.08912 82 2PX -0.11721 -0.32345 -0.24329 -0.03223 0.00127 83 2PY 0.02325 -0.15252 -0.25724 -0.01416 0.08118 84 2PZ -0.16792 0.16554 0.23759 0.04042 0.08395 85 3S 0.38766 0.87820 1.80287 -0.12836 0.34245 86 3PX 0.21579 0.55432 0.12848 0.54413 0.15897 87 3PY -0.01299 0.06022 0.70951 -0.26880 -0.63079 88 3PZ 0.31429 -0.21903 -0.67377 0.29031 -0.56409 89 4XX 0.01667 -0.01516 0.00533 -0.10397 0.03502 90 4YY -0.04152 -0.08286 -0.04957 -0.01236 0.00340 91 4ZZ -0.00663 0.02568 -0.01927 0.09054 -0.04947 92 4XY -0.02253 0.00629 0.01981 -0.00764 0.00189 93 4XZ 0.03709 0.04968 0.05634 0.01626 0.02912 94 4YZ -0.00925 -0.04370 -0.00602 -0.02842 0.00926 95 9 C 1S 0.00172 -0.00522 0.00408 -0.01510 -0.01753 96 2S 0.27604 -0.40009 0.00908 0.23363 -0.36184 97 2PX -0.03289 -0.01998 0.01742 -0.04262 -0.01380 98 2PY 0.31233 -0.23957 -0.02075 0.23440 -0.10557 99 2PZ -0.10907 -0.03269 -0.13768 0.24513 0.09268 100 3S -0.60529 1.12844 0.35268 -1.77583 1.88627 101 3PX 0.07705 0.17426 -0.08438 0.39341 0.08125 102 3PY -0.35850 0.50715 0.02386 -0.59427 0.25735 103 3PZ 0.19177 -0.00450 0.90663 -1.91940 0.21791 104 4XX 0.01052 -0.01832 -0.02620 0.06114 -0.00317 105 4YY -0.04853 -0.01228 0.01846 -0.01133 -0.08252 106 4ZZ 0.08521 -0.02122 0.01822 -0.06067 0.04208 107 4XY 0.02743 0.00857 0.03522 -0.03286 0.03327 108 4XZ -0.00724 0.03067 0.01334 0.04196 0.00789 109 4YZ 0.00588 -0.01041 0.00734 -0.02362 0.03153 110 10 C 1S -0.00510 -0.00184 0.00273 0.00027 -0.01523 111 2S 0.35260 -0.19247 0.03520 -0.37553 -0.54248 112 2PX 0.05221 0.20315 0.00925 -0.06594 -0.04420 113 2PY 0.19741 -0.05466 0.16682 -0.22025 0.20647 114 2PZ 0.09670 -0.18639 -0.06959 0.06714 -0.15899 115 3S -0.81894 0.32595 -0.09077 0.90701 2.26081 116 3PX -0.09552 -0.30978 -0.16544 0.52377 -0.37678 117 3PY -0.33941 -0.01162 -0.93571 2.05960 -1.79876 118 3PZ -0.15772 0.28548 0.55558 -1.06910 1.17897 119 4XX 0.02570 -0.00428 0.00210 -0.01421 -0.02765 120 4YY 0.03803 -0.02843 0.02282 -0.03726 0.01572 121 4ZZ -0.02062 0.00893 -0.00562 0.00425 -0.06550 122 4XY 0.01795 -0.00166 0.00535 -0.00277 0.02682 123 4XZ 0.01523 -0.00292 0.01980 -0.01735 0.03916 124 4YZ -0.05528 0.03644 0.00753 -0.01175 -0.02542 125 11 C 1S -0.00510 -0.00184 -0.00273 -0.00027 0.01522 126 2S 0.35259 -0.19232 -0.03519 0.37553 0.54244 127 2PX 0.05215 0.20320 -0.00906 0.06585 0.04418 128 2PY -0.19744 0.05460 0.16681 -0.22028 0.20652 129 2PZ 0.09679 -0.18641 0.06950 -0.06708 0.15901 130 3S -0.81865 0.32552 0.09058 -0.90709 -2.26034 131 3PX -0.09524 -0.30984 0.16507 -0.52346 0.37670 132 3PY 0.33951 0.01196 -0.93562 2.05977 -1.79915 133 3PZ -0.15822 0.28556 -0.55535 1.06885 -1.17899 134 4XX 0.02569 -0.00427 -0.00209 0.01421 0.02766 135 4YY 0.03805 -0.02843 -0.02283 0.03726 -0.01572 136 4ZZ -0.02062 0.00895 0.00561 -0.00425 0.06549 137 4XY -0.01795 0.00166 0.00535 -0.00276 0.02679 138 4XZ 0.01524 -0.00293 -0.01981 0.01735 -0.03916 139 4YZ 0.05528 -0.03645 0.00753 -0.01175 -0.02539 140 12 C 1S 0.00171 -0.00521 -0.00408 0.01510 0.01754 141 2S 0.27617 -0.40001 -0.00922 -0.23352 0.36197 142 2PX -0.03293 -0.01994 -0.01746 0.04266 0.01381 143 2PY -0.31237 0.23955 -0.02067 0.23433 -0.10559 144 2PZ -0.10905 -0.03281 0.13760 -0.24516 -0.09261 145 3S -0.60600 1.12816 -0.35212 1.77538 -1.88666 146 3PX 0.07707 0.17405 0.08454 -0.39378 -0.08104 147 3PY 0.35837 -0.50726 0.02358 -0.59405 0.25743 148 3PZ 0.19161 -0.00394 -0.90642 1.91954 -0.21836 149 4XX 0.01053 -0.01833 0.02620 -0.06114 0.00318 150 4YY -0.04853 -0.01226 -0.01848 0.01134 0.08253 151 4ZZ 0.08521 -0.02120 -0.01821 0.06067 -0.04207 152 4XY -0.02745 -0.00858 0.03521 -0.03285 0.03329 153 4XZ -0.00724 0.03067 -0.01333 -0.04197 -0.00789 154 4YZ -0.00588 0.01041 0.00735 -0.02361 0.03151 155 13 C 1S 0.00603 0.00739 -0.02599 -0.01226 0.00451 156 2S -0.24769 -0.46368 0.70402 0.20265 0.08941 157 2PX -0.11729 -0.32352 0.24323 0.03220 -0.00117 158 2PY -0.02323 0.15266 -0.25726 -0.01413 0.08114 159 2PZ -0.16797 0.16554 -0.23748 -0.04044 -0.08395 160 3S 0.38802 0.87891 -1.80268 0.12905 -0.34321 161 3PX 0.21578 0.55403 -0.12840 -0.54415 -0.15909 162 3PY 0.01297 -0.06056 0.70967 -0.26904 -0.63053 163 3PZ 0.31464 -0.21891 0.67358 -0.29021 0.56412 164 4XX 0.01665 -0.01517 -0.00530 0.10397 -0.03501 165 4YY -0.04153 -0.08286 0.04955 0.01232 -0.00336 166 4ZZ -0.00662 0.02568 0.01925 -0.09054 0.04947 167 4XY 0.02254 -0.00628 0.01981 -0.00765 0.00189 168 4XZ 0.03711 0.04969 -0.05632 -0.01622 -0.02915 169 4YZ 0.00927 0.04372 -0.00601 -0.02844 0.00928 170 14 H 1S 0.12190 0.23278 0.51757 -0.05324 0.06744 171 2S -0.40876 -0.67505 -0.93970 -0.05636 -0.05123 172 15 H 1S -0.34783 0.03866 -0.00368 -0.05280 -0.13379 173 2S 0.73972 -0.59386 -0.02345 0.62166 -0.15343 174 16 H 1S -0.34789 0.03862 0.00365 0.05278 0.13383 175 2S 0.73983 -0.59383 0.02326 -0.62157 0.15354 176 17 H 1S 0.07622 0.39835 -0.37470 -0.45734 0.16616 177 2S 0.09335 -0.72270 1.18141 0.36078 0.00288 178 18 H 1S -0.25409 0.12729 0.05894 -0.11417 0.20476 179 2S 0.63468 -0.42941 -0.08143 0.34730 0.27955 180 19 H 1S -0.25407 0.12727 -0.05893 0.11413 -0.20482 181 2S 0.63438 -0.42953 0.08134 -0.34717 -0.27950 182 20 H 1S 0.07768 -0.15186 0.13121 -0.16638 0.12161 183 2S -0.19970 0.47881 -0.79996 -0.04035 0.68407 184 21 H 1S 0.07756 -0.15185 -0.13125 0.16645 -0.12165 185 2S -0.19982 0.47838 0.80011 0.04019 -0.68402 186 22 H 1S 0.12207 0.23299 -0.51752 0.05330 -0.06748 187 2S -0.40909 -0.67524 0.93950 0.05616 0.05154 188 23 H 1S 0.07608 0.39819 0.37480 0.45735 -0.16618 189 2S 0.09338 -0.72239 -1.18156 -0.36086 -0.00276 106 107 108 109 110 V V V V V Eigenvalues -- 1.02986 1.06450 1.08626 1.12203 1.14494 1 1 C 1S 0.00000 -0.01186 0.00000 0.01935 -0.00031 2 2S 0.00010 -0.32684 0.00000 0.36370 -0.00545 3 2PX -0.00008 0.31179 -0.00002 -0.09804 0.00069 4 2PY -0.22571 -0.00004 -0.04178 0.00000 -0.05799 5 2PZ 0.00002 -0.09618 -0.00001 0.02534 0.00015 6 3S -0.00031 1.10321 -0.00006 -0.47527 0.01436 7 3PX 0.00014 -0.41281 0.00004 0.39827 -0.00058 8 3PY 0.96707 0.00018 -0.18358 -0.00008 0.11360 9 3PZ -0.00002 0.19981 -0.00002 0.26263 0.00084 10 4XX 0.00003 -0.09003 -0.00001 0.16399 -0.00034 11 4YY 0.00001 0.00847 0.00000 0.00536 -0.00003 12 4ZZ -0.00001 0.01746 0.00000 -0.04555 -0.00043 13 4XY -0.02864 -0.00002 -0.14351 -0.00001 0.01807 14 4XZ -0.00001 0.06473 0.00000 -0.15225 0.00032 15 4YZ 0.01158 -0.00001 -0.07346 0.00001 0.05204 16 2 C 1S 0.00067 0.02248 -0.00830 -0.01567 -0.00624 17 2S 0.32285 0.13248 -0.47995 -0.22809 0.43703 18 2PX 0.09682 -0.08380 -0.06487 -0.09952 0.22124 19 2PY -0.09494 -0.15245 -0.00849 0.04337 -0.22134 20 2PZ -0.04296 0.13508 -0.12259 -0.06140 -0.05891 21 3S -2.44038 -0.05430 1.65471 -0.16828 -1.37368 22 3PX 0.65916 -0.01698 -0.15798 0.50695 -0.95460 23 3PY 1.47496 0.29457 -0.71658 -0.33579 1.04648 24 3PZ -0.75298 -0.29330 0.81161 0.04819 1.00744 25 4XX -0.00404 0.04348 -0.07100 -0.02261 -0.01225 26 4YY -0.01668 0.03625 0.00018 -0.02629 0.00755 27 4ZZ -0.03135 -0.05175 0.03171 -0.02169 0.02354 28 4XY -0.01085 -0.03888 0.01557 0.01109 -0.01078 29 4XZ 0.08331 0.03642 0.00789 -0.00527 -0.02242 30 4YZ 0.04207 -0.01396 0.00010 -0.10958 -0.06579 31 3 C 1S -0.00068 0.02247 0.00830 -0.01567 0.00618 32 2S -0.32294 0.13242 0.47998 -0.22794 -0.43394 33 2PX -0.09682 -0.08383 0.06490 -0.09951 -0.22041 34 2PY -0.09499 0.15237 -0.00852 -0.04337 -0.22070 35 2PZ 0.04288 0.13510 0.12260 -0.06133 0.05974 36 3S 2.44044 -0.05339 -1.65474 -0.16884 1.37103 37 3PX -0.65917 -0.01720 0.15792 0.50719 0.95881 38 3PY 1.47506 -0.29382 -0.71652 0.33557 1.04279 39 3PZ 0.75314 -0.29311 -0.81161 0.04777 -1.01000 40 4XX 0.00402 0.04348 0.07101 -0.02260 0.01164 41 4YY 0.01666 0.03627 -0.00018 -0.02629 -0.00680 42 4ZZ 0.03138 -0.05175 -0.03170 -0.02170 -0.02401 43 4XY -0.01086 0.03888 0.01557 -0.01109 -0.00999 44 4XZ -0.08332 0.03639 -0.00789 -0.00528 0.02221 45 4YZ 0.04207 0.01398 0.00009 0.10957 -0.06572 46 4 H 1S -0.00003 0.13567 0.00000 0.03394 -0.00036 47 2S 0.00015 -0.54787 0.00004 0.33236 -0.00376 48 5 H 1S -0.00007 0.20114 0.00001 -0.20667 -0.00100 49 2S 0.00019 -0.66474 0.00001 0.26703 -0.00325 50 6 O 1S 0.00021 0.00270 0.00780 -0.01432 -0.01534 51 2S -0.41914 0.11206 0.05955 -0.29592 -0.19415 52 2PX 0.16314 0.12207 -0.26118 -0.05354 0.08119 53 2PY 0.26623 -0.00076 0.27682 0.14966 0.14700 54 2PZ -0.21750 0.07330 -0.29950 0.42953 0.02552 55 3S 0.53312 -0.17377 0.09829 0.85100 0.93178 56 3PX -0.59060 -0.06681 0.52107 0.16858 0.08910 57 3PY -0.55055 0.06713 -0.38513 -0.21714 -0.22558 58 3PZ 0.48035 -0.06500 0.37542 -0.82437 -0.09001 59 4XX -0.15610 0.04691 -0.06761 -0.16031 -0.04066 60 4YY -0.08220 -0.01588 0.08968 0.00282 -0.06895 61 4ZZ -0.15190 0.06544 0.04711 -0.10309 -0.08298 62 4XY 0.02778 -0.02871 0.02378 0.05211 -0.01220 63 4XZ 0.04903 -0.02541 -0.10536 0.01882 -0.01207 64 4YZ 0.00033 -0.01052 -0.00832 0.05563 -0.03131 65 7 O 1S -0.00021 0.00270 -0.00780 -0.01433 0.01538 66 2S 0.41910 0.11222 -0.05953 -0.29596 0.19457 67 2PX -0.16315 0.12204 0.26118 -0.05351 -0.08104 68 2PY 0.26621 0.00088 0.27681 -0.14962 0.14926 69 2PZ 0.21752 0.07343 0.29942 0.42951 -0.02210 70 3S -0.53308 -0.17403 -0.09835 0.85091 -0.93399 71 3PX 0.59055 -0.06665 -0.52109 0.16841 -0.08707 72 3PY -0.55048 -0.06739 -0.38511 0.21710 -0.22874 73 3PZ -0.48042 -0.06523 -0.37528 -0.82431 0.08340 74 4XX 0.15609 0.04698 0.06762 -0.16032 0.04137 75 4YY 0.08220 -0.01586 -0.08968 0.00280 0.06801 76 4ZZ 0.15188 0.06550 -0.04711 -0.10310 0.08380 77 4XY 0.02777 0.02873 0.02377 -0.05210 -0.01225 78 4XZ -0.04903 -0.02541 0.10536 0.01885 0.01206 79 4YZ 0.00030 0.01052 -0.00831 -0.05563 -0.03181 80 8 C 1S -0.00385 -0.00176 -0.00085 -0.01471 0.03215 81 2S -0.04041 0.15357 -0.02932 -0.26210 0.41006 82 2PX -0.06139 0.10797 -0.00009 -0.15175 0.19228 83 2PY -0.06646 0.00472 0.01546 -0.06559 -0.02239 84 2PZ -0.06095 -0.18425 0.06384 -0.13092 0.02759 85 3S 0.17299 -0.91906 0.44937 0.99809 -1.61395 86 3PX 0.09364 0.28066 -0.10500 0.26496 -1.05882 87 3PY 0.60623 -0.04134 -0.34169 0.34704 0.13450 88 3PZ 0.15086 0.13453 -0.14046 0.43955 -0.35738 89 4XX -0.00796 0.04075 0.01065 0.02901 0.10082 90 4YY -0.00750 0.03134 0.00324 -0.01422 0.00987 91 4ZZ 0.00213 -0.06203 -0.00606 -0.05739 -0.05470 92 4XY 0.00830 0.03761 -0.01062 -0.06936 -0.00798 93 4XZ -0.00882 -0.03754 0.00183 0.00142 0.02408 94 4YZ 0.00282 -0.10567 0.01330 -0.05415 0.00829 95 9 C 1S -0.00423 -0.01004 0.00832 0.01476 -0.00153 96 2S -0.26918 -0.51515 -0.10286 0.08429 0.44852 97 2PX 0.02045 0.05202 0.18049 0.06082 -0.10860 98 2PY -0.02646 -0.00231 -0.04228 -0.11676 -0.18263 99 2PZ -0.20257 0.07217 0.07824 -0.03527 0.01076 100 3S 1.12941 1.06546 0.11108 -0.28409 0.00194 101 3PX -0.43680 0.27793 -0.14848 -0.36175 0.51927 102 3PY -0.24879 -0.75666 0.54971 0.07036 -0.06030 103 3PZ 1.05761 -0.51708 0.02217 0.31478 0.21210 104 4XX -0.02099 -0.12468 0.04507 -0.05034 -0.06731 105 4YY -0.00361 0.05950 -0.05659 0.02811 0.07903 106 4ZZ 0.01153 0.00328 0.00443 0.02960 0.03227 107 4XY -0.02423 -0.03182 0.01828 0.01759 0.05506 108 4XZ 0.02006 0.03366 -0.00110 -0.02940 -0.08762 109 4YZ -0.01698 0.03215 0.01530 0.01591 0.04226 110 10 C 1S 0.00102 -0.01521 -0.00758 0.01064 0.00853 111 2S 0.34323 -0.29240 -0.38375 0.16112 0.09189 112 2PX 0.06518 0.22474 0.12565 0.06803 0.01387 113 2PY -0.01505 -0.15188 0.05974 -0.09248 -0.01947 114 2PZ -0.03344 -0.01538 -0.06970 -0.10479 0.00553 115 3S -1.68220 0.87151 1.76068 -0.22220 -0.51458 116 3PX -0.32696 -0.58351 -0.17838 -0.08610 -0.58496 117 3PY -0.30226 0.83882 -0.93859 0.14067 0.41082 118 3PZ 0.46292 0.46382 0.27959 0.32166 0.96117 119 4XX 0.03698 0.02395 -0.00640 -0.03450 -0.03730 120 4YY 0.00625 0.01314 0.00559 0.03824 -0.00108 121 4ZZ -0.01611 -0.07593 -0.02589 0.01255 0.04004 122 4XY -0.01622 0.07657 0.00649 0.01021 0.03077 123 4XZ -0.02509 -0.00667 0.03836 0.00113 0.04344 124 4YZ 0.02210 0.00249 -0.01320 0.00627 -0.03537 125 11 C 1S -0.00102 -0.01522 0.00758 0.01064 -0.00882 126 2S -0.34306 -0.29243 0.38372 0.16126 -0.09932 127 2PX -0.06528 0.22476 -0.12566 0.06804 -0.01382 128 2PY -0.01510 0.15182 0.05974 0.09250 -0.01972 129 2PZ 0.03346 -0.01540 0.06971 -0.10483 -0.00428 130 3S 1.68156 0.87196 -1.76048 -0.22261 0.53294 131 3PX 0.32717 -0.58370 0.17835 -0.08619 0.58754 132 3PY -0.30189 -0.83837 -0.93864 -0.14072 0.41026 133 3PZ -0.46304 0.46428 -0.27964 0.32199 -0.97087 134 4XX -0.03699 0.02391 0.00640 -0.03450 0.03811 135 4YY -0.00624 0.01316 -0.00560 0.03824 -0.00003 136 4ZZ 0.01614 -0.07591 0.02589 0.01257 -0.04073 137 4XY -0.01619 -0.07659 0.00648 -0.01020 0.03149 138 4XZ 0.02509 -0.00664 -0.03836 0.00111 -0.04366 139 4YZ 0.02208 -0.00247 -0.01318 -0.00627 -0.03451 140 12 C 1S 0.00423 -0.01004 -0.00833 0.01476 0.00184 141 2S 0.26919 -0.51505 0.10294 0.08433 -0.43973 142 2PX -0.02046 0.05205 -0.18053 0.06082 0.10804 143 2PY -0.02639 0.00240 -0.04227 0.11683 -0.18248 144 2PZ 0.20256 0.07225 -0.07824 -0.03529 -0.01102 145 3S -1.12935 1.06554 -0.11117 -0.28398 -0.03387 146 3PX 0.43667 0.27787 0.14866 -0.36204 -0.52081 147 3PY -0.24927 0.75624 0.54959 -0.07053 -0.06665 148 3PZ -1.05723 -0.51715 -0.02242 0.31486 -0.21247 149 4XX 0.02102 -0.12468 -0.04504 -0.05034 0.06800 150 4YY 0.00359 0.05949 0.05658 0.02811 -0.07866 151 4ZZ -0.01154 0.00329 -0.00444 0.02961 -0.03244 152 4XY -0.02425 0.03182 0.01829 -0.01757 0.05607 153 4XZ -0.02007 0.03361 0.00111 -0.02942 0.08740 154 4YZ -0.01697 -0.03217 0.01529 -0.01590 0.04246 155 13 C 1S 0.00385 -0.00175 0.00085 -0.01471 -0.03233 156 2S 0.04033 0.15358 0.02944 -0.26199 -0.41275 157 2PX 0.06135 0.10802 0.00009 -0.15172 -0.19268 158 2PY -0.06644 -0.00472 0.01545 0.06558 -0.02205 159 2PZ 0.06108 -0.18419 -0.06384 -0.13100 -0.02617 160 3S -0.17253 -0.91898 -0.44974 0.99786 1.62855 161 3PX -0.09374 0.28038 0.10500 0.26468 1.05522 162 3PY 0.60612 0.04140 -0.34153 -0.34703 0.13092 163 3PZ -0.15115 0.13461 0.14052 0.44012 0.35681 164 4XX 0.00795 0.04075 -0.01065 0.02900 -0.10105 165 4YY 0.00749 0.03138 -0.00323 -0.01419 -0.01019 166 4ZZ -0.00212 -0.06206 0.00607 -0.05739 0.05487 167 4XY 0.00831 -0.03762 -0.01063 0.06937 -0.00780 168 4XZ 0.00883 -0.03751 -0.00183 0.00142 -0.02478 169 4YZ 0.00279 0.10564 0.01329 0.05414 0.00785 170 14 H 1S -0.04223 -0.14626 0.02385 -0.11314 0.35592 171 2S -0.23057 0.06400 0.08175 -0.41846 0.50274 172 15 H 1S 0.01528 0.31516 -0.13580 0.17106 0.07251 173 2S -0.16768 -0.17694 -0.11840 -0.15808 -0.03427 174 16 H 1S -0.01534 0.31509 0.13576 0.17100 -0.07253 175 2S 0.16752 -0.17705 0.11841 -0.15822 0.03646 176 17 H 1S 0.01346 -0.11894 0.02154 -0.02278 0.03394 177 2S 0.07292 0.36436 0.03193 0.04920 -0.32435 178 18 H 1S -0.07725 -0.35786 0.03883 0.02826 0.35199 179 2S -0.03914 -0.48424 0.15376 -0.23320 0.29579 180 19 H 1S 0.07741 -0.35770 -0.03882 0.02828 -0.35124 181 2S 0.03937 -0.48422 -0.15370 -0.23309 -0.29469 182 20 H 1S 0.40467 0.09879 -0.23387 0.03079 -0.30375 183 2S 0.05351 -0.30803 -0.05682 -0.00577 -0.11453 184 21 H 1S -0.40471 0.09871 0.23386 0.03089 0.30160 185 2S -0.05339 -0.30820 0.05688 -0.00565 0.11391 186 22 H 1S 0.04227 -0.14622 -0.02381 -0.11314 -0.35632 187 2S 0.23055 0.06413 -0.08169 -0.41839 -0.50274 188 23 H 1S -0.01346 -0.11904 -0.02149 -0.02287 -0.03475 189 2S -0.07313 0.36448 -0.03188 0.04898 0.32038 111 112 113 114 115 V V V V V Eigenvalues -- 1.14721 1.19660 1.22466 1.23178 1.24549 1 1 C 1S 0.05063 0.04541 0.00002 -0.00686 0.03632 2 2S 0.87594 0.75335 0.00037 -0.08799 0.59787 3 2PX -0.11707 0.34465 -0.00013 -0.09736 -0.00340 4 2PY -0.00034 0.00000 0.00674 -0.00002 0.00002 5 2PZ -0.02272 0.02047 -0.00022 -0.08712 -0.07382 6 3S -2.31974 -1.17801 -0.00199 -0.36632 -1.78692 7 3PX 0.08703 -0.64167 0.00098 0.54346 0.05079 8 3PY 0.00070 0.00007 -0.26582 0.00042 0.00017 9 3PZ -0.13230 -0.47377 0.00132 0.59950 0.40795 10 4XX 0.05536 -0.03908 0.00008 0.03683 0.01965 11 4YY -0.00195 0.12107 0.00012 0.04947 0.02427 12 4ZZ 0.07543 0.04280 -0.00027 -0.15503 -0.00890 13 4XY 0.00013 0.00001 -0.05945 0.00012 0.00006 14 4XZ -0.05652 0.00243 0.00038 0.19156 0.07740 15 4YZ 0.00032 0.00000 0.00243 0.00003 0.00000 16 2 C 1S 0.00532 -0.01710 -0.00145 -0.00499 0.02016 17 2S -0.22749 -0.28805 0.11046 -0.48887 0.43043 18 2PX -0.05507 -0.12077 0.08437 -0.21200 0.16316 19 2PY 0.05307 0.03633 0.05685 -0.07080 0.09094 20 2PZ -0.07374 0.10672 0.11462 -0.00899 0.00450 21 3S 0.15589 0.69015 0.79715 1.20427 -0.74645 22 3PX -0.35702 -0.17835 -0.64191 0.21619 -0.61142 23 3PY -0.30452 -0.21011 -0.69857 0.43002 -0.38316 24 3PZ 0.21473 0.14096 -0.15426 0.11965 0.20885 25 4XX 0.05310 -0.12062 0.00913 0.04176 0.12069 26 4YY -0.05768 -0.04275 0.01377 -0.06661 0.00157 27 4ZZ 0.03364 0.11835 0.01404 0.02937 -0.04878 28 4XY 0.07106 -0.15506 0.02514 -0.04502 -0.06108 29 4XZ 0.01671 0.03248 -0.05182 0.03996 0.04163 30 4YZ 0.00644 -0.04090 0.03426 0.04252 -0.08096 31 3 C 1S 0.00539 -0.01710 0.00147 -0.00498 0.02015 32 2S -0.23286 -0.28823 -0.11151 -0.48841 0.43043 33 2PX -0.05775 -0.12082 -0.08493 -0.21179 0.16334 34 2PY -0.05576 -0.03642 0.05695 0.07053 -0.09099 35 2PZ -0.07307 0.10672 -0.11460 -0.00850 0.00458 36 3S 0.17286 0.69099 -0.79418 1.20639 -0.74436 37 3PX -0.34549 -0.17844 0.64177 0.21468 -0.61298 38 3PY 0.31741 0.21069 -0.69933 -0.42784 0.38450 39 3PZ 0.20259 0.14090 0.15494 0.11816 0.20917 40 4XX 0.05323 -0.12061 -0.00880 0.04182 0.12064 41 4YY -0.05777 -0.04274 -0.01401 -0.06657 0.00160 42 4ZZ 0.03337 0.11837 -0.01400 0.02940 -0.04871 43 4XY -0.07119 0.15506 0.02540 0.04492 0.06104 44 4XZ 0.01698 0.03248 0.05203 0.03979 0.04156 45 4YZ -0.00725 0.04088 0.03425 -0.04268 0.08091 46 4 H 1S 0.05305 0.12193 0.00046 0.16498 0.20620 47 2S 0.61157 -0.22003 0.00067 0.24007 0.34898 48 5 H 1S 0.16667 0.22321 -0.00012 -0.12546 0.12359 49 2S 0.51419 0.49397 -0.00009 -0.09541 0.08449 50 6 O 1S -0.00426 0.01613 -0.00636 0.01210 -0.00474 51 2S -0.04682 0.24916 -0.15072 0.18146 0.06229 52 2PX -0.02048 0.03508 -0.11254 0.34449 0.23157 53 2PY 0.18159 0.22608 -0.00467 -0.16829 0.01165 54 2PZ -0.28016 0.00792 0.15137 0.08395 -0.01750 55 3S 0.21881 -0.51407 0.36173 -0.54534 0.13715 56 3PX -0.14397 -0.12327 0.29486 -0.84876 -0.51330 57 3PY -0.25078 -0.40876 0.07932 0.32520 0.05837 58 3PZ 0.53991 0.14917 -0.39962 -0.11753 0.15674 59 4XX -0.06488 0.12338 -0.06952 0.09362 -0.03383 60 4YY 0.07684 0.05728 -0.04520 -0.05479 -0.00715 61 4ZZ -0.07219 0.02855 -0.00422 0.13585 0.05869 62 4XY -0.00381 -0.05026 -0.00653 0.04426 0.01200 63 4XZ 0.00243 -0.04168 0.02781 -0.01492 -0.04835 64 4YZ -0.04557 0.06532 0.05954 0.07803 -0.00521 65 7 O 1S -0.00408 0.01613 0.00640 0.01209 -0.00476 66 2S -0.04447 0.24916 0.15151 0.18095 0.06198 67 2PX -0.02147 0.03504 0.11413 0.34404 0.23145 68 2PY -0.17981 -0.22606 -0.00418 0.16836 -0.01169 69 2PZ -0.28041 0.00798 -0.15107 0.08440 -0.01716 70 3S 0.20754 -0.51408 -0.36349 -0.54460 0.13826 71 3PX -0.14500 -0.12318 -0.29857 -0.84786 -0.51276 72 3PY 0.24805 0.40867 0.07827 -0.32550 -0.05846 73 3PZ 0.54091 0.14904 0.39938 -0.11877 0.15591 74 4XX -0.06440 0.12338 0.06980 0.09336 -0.03399 75 4YY 0.07768 0.05729 0.04503 -0.05494 -0.00723 76 4ZZ -0.07118 0.02855 0.00479 0.13587 0.05867 77 4XY 0.00366 0.05025 -0.00670 -0.04425 -0.01201 78 4XZ 0.00256 -0.04168 -0.02796 -0.01478 -0.04834 79 4YZ 0.04518 -0.06534 0.05927 -0.07828 0.00510 80 8 C 1S 0.01439 0.02235 -0.00602 0.01873 -0.04902 81 2S 0.21291 0.30287 -0.01071 0.36939 -0.96932 82 2PX 0.03483 -0.03645 -0.14185 -0.17069 0.13053 83 2PY 0.02949 0.00849 -0.04953 -0.06092 0.07800 84 2PZ -0.12669 0.06871 -0.00236 -0.05189 0.01291 85 3S -1.20013 -0.93657 1.01494 -0.41326 2.19332 86 3PX 0.29596 -0.02708 0.52454 0.22344 -0.47526 87 3PY -0.30084 -0.40066 -1.11467 0.02692 0.22380 88 3PZ 0.06208 0.02511 0.52781 0.21979 0.13025 89 4XX 0.02207 -0.00010 -0.05960 -0.00510 -0.07384 90 4YY 0.02530 0.02762 0.02428 0.03865 -0.07956 91 4ZZ -0.01695 0.02666 0.03725 0.02603 -0.00718 92 4XY 0.01829 -0.07276 -0.06912 -0.03699 -0.04812 93 4XZ 0.05288 0.07045 -0.01241 0.03010 0.03745 94 4YZ -0.04173 0.06260 0.04159 0.04085 0.08913 95 9 C 1S -0.02614 0.01116 -0.01782 0.00834 -0.01583 96 2S -0.71619 0.35354 -0.09749 -0.23847 -0.28663 97 2PX 0.03728 -0.02364 0.04194 0.19675 0.09421 98 2PY 0.01446 -0.08432 -0.36480 -0.08656 -0.05864 99 2PZ 0.01842 0.12992 0.05234 0.00360 -0.00235 100 3S 2.62850 -1.37044 1.54274 0.83752 0.32914 101 3PX 0.13902 0.51938 -0.50333 -0.37075 -0.84921 102 3PY -0.53558 0.61769 1.79545 0.21166 0.43754 103 3PZ 0.01893 -1.01768 -0.33783 0.48115 0.46007 104 4XX -0.06126 0.07304 0.06574 0.07441 0.01659 105 4YY -0.02864 -0.00279 -0.12978 -0.07860 -0.01319 106 4ZZ 0.01725 -0.04519 0.02173 0.01899 -0.05538 107 4XY 0.08046 0.07727 0.03601 0.03451 0.02259 108 4XZ 0.02065 -0.05366 -0.08043 0.02153 -0.05957 109 4YZ 0.01608 0.00477 -0.06032 0.02448 -0.01909 110 10 C 1S 0.02395 -0.01641 0.01837 0.01676 0.00540 111 2S 0.61372 -0.57151 0.52121 0.31000 -0.04807 112 2PX -0.00108 0.09443 0.08288 -0.03960 0.08586 113 2PY -0.02397 -0.04839 -0.07985 0.04739 -0.00288 114 2PZ -0.10719 0.06762 -0.12577 -0.01111 -0.04269 115 3S -1.49877 2.02939 -0.49324 -1.19940 -0.35468 116 3PX -0.22475 0.07791 -0.07498 0.15617 -0.11428 117 3PY -0.01546 0.43324 -0.44713 -0.49857 -0.22966 118 3PZ 0.81323 -0.66574 0.71290 0.12967 0.27223 119 4XX -0.06435 -0.00276 -0.05679 -0.03965 -0.01703 120 4YY 0.09269 -0.08665 0.01258 0.03470 0.01680 121 4ZZ 0.05221 0.04621 0.09584 0.04183 0.01204 122 4XY 0.06116 0.01221 -0.00878 0.01813 -0.18918 123 4XZ 0.01271 0.09165 -0.00405 0.05842 -0.01998 124 4YZ 0.06835 -0.04535 -0.03172 0.05688 -0.04065 125 11 C 1S 0.02385 -0.01641 -0.01830 0.01681 0.00544 126 2S 0.61274 -0.57157 -0.52018 0.31163 -0.04690 127 2PX -0.00127 0.09443 -0.08281 -0.03930 0.08586 128 2PY 0.02375 0.04839 -0.07993 -0.04711 0.00300 129 2PZ -0.10723 0.06762 0.12563 -0.01157 -0.04282 130 3S -1.49278 2.02993 0.48865 -1.20058 -0.35625 131 3PX -0.21733 0.07834 0.07515 0.15581 -0.11339 132 3PY 0.02066 -0.43277 -0.44543 0.50041 0.23019 133 3PZ 0.80103 -0.66646 -0.71170 0.13235 0.27204 134 4XX -0.06390 -0.00275 0.05660 -0.03982 -0.01712 135 4YY 0.09270 -0.08664 -0.01241 0.03474 0.01680 136 4ZZ 0.05175 0.04619 -0.09566 0.04212 0.01226 137 4XY -0.06076 -0.01219 -0.00858 -0.01808 0.18921 138 4XZ 0.01216 0.09163 0.00425 0.05839 -0.02002 139 4YZ -0.06880 0.04532 -0.03187 -0.05676 0.04065 140 12 C 1S -0.02612 0.01116 0.01782 0.00827 -0.01585 141 2S -0.72172 0.35323 0.09607 -0.23893 -0.28675 142 2PX 0.03862 -0.02357 -0.04108 0.19692 0.09430 143 2PY -0.01666 0.08429 -0.36443 0.08779 0.05916 144 2PZ 0.01827 0.12989 -0.05226 0.00377 -0.00232 145 3S 2.62840 -1.37031 -1.53904 0.84315 0.33073 146 3PX 0.13269 0.51913 0.50072 -0.37282 -0.85011 147 3PY 0.53441 -0.61820 1.79438 -0.21772 -0.44065 148 3PZ 0.01633 -1.01766 0.33989 0.48009 0.45931 149 4XX -0.06043 0.07309 -0.06545 0.07465 0.01674 150 4YY -0.02961 -0.00283 0.12948 -0.07909 -0.01340 151 4ZZ 0.01685 -0.04522 -0.02176 0.01907 -0.05539 152 4XY -0.07978 -0.07727 0.03587 -0.03459 -0.02269 153 4XZ 0.02172 -0.05361 0.08040 0.02129 -0.05970 154 4YZ -0.01555 -0.00475 -0.06038 -0.02424 0.01921 155 13 C 1S 0.01399 0.02234 0.00600 0.01870 -0.04903 156 2S 0.20797 0.30273 0.01033 0.36924 -0.96927 157 2PX 0.03247 -0.03652 0.14139 -0.17123 0.13029 158 2PY -0.02979 -0.00849 -0.04941 0.06108 -0.07792 159 2PZ -0.12701 0.06875 0.00209 -0.05198 0.01300 160 3S -1.18035 -0.93583 -1.01280 -0.40932 2.19505 161 3PX 0.30875 -0.02689 -0.52408 0.22555 -0.47452 162 3PY 0.30265 0.40087 -1.11532 -0.02311 -0.22196 163 3PZ 0.06644 0.02491 -0.52636 0.22198 0.13090 164 4XX 0.02083 -0.00015 0.05943 -0.00536 -0.07394 165 4YY 0.02520 0.02760 -0.02427 0.03872 -0.07954 166 4ZZ -0.01627 0.02670 -0.03716 0.02621 -0.00708 167 4XY -0.01838 0.07279 -0.06894 0.03724 0.04826 168 4XZ 0.05260 0.07043 0.01261 0.03003 0.03742 169 4YZ 0.04181 -0.06259 0.04127 -0.04099 -0.08918 170 14 H 1S 0.03108 0.16133 -0.06626 0.07862 -0.13008 171 2S -0.00837 0.14704 -0.13008 -0.11386 -0.16073 172 15 H 1S 0.00065 -0.03103 -0.55108 -0.03598 -0.12698 173 2S -0.17435 -0.03159 -0.83542 -0.19045 -0.32372 174 16 H 1S -0.00031 -0.03114 0.55084 -0.03791 -0.12792 175 2S -0.17411 -0.03175 0.83428 -0.19332 -0.32508 176 17 H 1S 0.06471 0.12864 -0.17814 0.07111 -0.15057 177 2S 0.33025 0.18818 -0.22460 0.28415 -0.35267 178 18 H 1S -0.06455 0.02369 -0.00016 0.14333 0.03211 179 2S -0.09898 -0.13409 0.07042 0.23450 -0.19800 180 19 H 1S -0.06900 0.02341 0.00060 0.14337 0.03172 181 2S -0.10280 -0.13434 -0.07013 0.23489 -0.19848 182 20 H 1S 0.16551 0.25412 -0.02014 -0.01636 0.11054 183 2S 0.07201 -0.29666 -0.10902 -0.38305 0.47288 184 21 H 1S 0.16917 0.25412 0.02032 -0.01621 0.11040 185 2S 0.07331 -0.29671 0.10837 -0.38320 0.47259 186 22 H 1S 0.02678 0.16128 0.06626 0.07828 -0.13017 187 2S -0.01446 0.14694 0.12915 -0.11452 -0.16089 188 23 H 1S 0.06429 0.12867 0.17819 0.07044 -0.15083 189 2S 0.33413 0.18835 0.22515 0.28342 -0.35296 116 117 118 119 120 V V V V V Eigenvalues -- 1.29741 1.34488 1.37464 1.43126 1.44012 1 1 C 1S -0.00002 -0.03038 0.00000 0.00971 0.00000 2 2S -0.00039 -0.60729 -0.00007 0.11405 0.00006 3 2PX -0.00007 -0.04908 -0.00001 0.02166 -0.00001 4 2PY 0.05371 -0.00002 0.22292 0.00003 -0.04001 5 2PZ 0.00000 0.00513 0.00001 -0.02160 0.00001 6 3S 0.00088 1.60290 0.00018 -0.31418 -0.00025 7 3PX 0.00021 -0.01439 0.00006 -0.03747 -0.00005 8 3PY -0.11067 -0.00003 1.23009 0.00009 -0.11955 9 3PZ 0.00001 -0.43553 0.00005 0.08739 -0.00001 10 4XX -0.00001 -0.12476 0.00000 0.05230 -0.00002 11 4YY 0.00001 0.11806 0.00000 0.03364 0.00001 12 4ZZ -0.00004 -0.02305 -0.00001 -0.07296 0.00001 13 4XY 0.00423 -0.00001 0.09884 -0.00007 -0.34786 14 4XZ 0.00004 0.13124 0.00000 0.07215 -0.00001 15 4YZ -0.02863 0.00002 -0.18265 -0.00011 -0.38344 16 2 C 1S 0.02441 -0.01316 -0.02072 0.00131 -0.00457 17 2S 0.53167 -0.25785 -0.05709 0.07842 0.11197 18 2PX -0.01780 -0.01791 0.03059 0.09166 0.08517 19 2PY 0.04233 -0.01977 -0.00386 0.03848 -0.03174 20 2PZ 0.18556 -0.11037 0.02814 -0.06043 0.05862 21 3S -2.23975 0.31933 0.82259 -0.05202 -0.19978 22 3PX 0.77800 -0.05312 0.55872 -0.35290 -0.33621 23 3PY 0.96128 0.04353 -1.80933 -0.13233 0.67365 24 3PZ -1.10278 0.16107 -0.26252 0.23255 -0.47720 25 4XX 0.08766 -0.08389 -0.17003 -0.22119 -0.11260 26 4YY -0.00847 0.01399 0.01962 0.00072 -0.00502 27 4ZZ -0.07296 0.00540 0.08914 0.22707 0.10907 28 4XY -0.00467 -0.25615 0.02013 -0.01870 -0.04095 29 4XZ -0.03730 0.10686 0.00157 -0.03223 -0.06772 30 4YZ 0.00441 -0.11262 -0.02280 0.05825 0.06928 31 3 C 1S -0.02442 -0.01315 0.02072 0.00132 0.00456 32 2S -0.53201 -0.25763 0.05701 0.07833 -0.11214 33 2PX 0.01765 -0.01790 -0.03064 0.09159 -0.08525 34 2PY 0.04246 0.01975 -0.00384 -0.03845 -0.03171 35 2PZ -0.18559 -0.11027 -0.02814 -0.06051 -0.05865 36 3S 2.24034 0.31854 -0.82249 -0.05221 0.20013 37 3PX -0.77739 -0.05282 -0.55855 -0.35297 0.33639 38 3PY 0.96077 -0.04371 -1.80942 0.13199 0.67347 39 3PZ 1.10258 0.16052 0.26244 0.23309 0.47724 40 4XX -0.08774 -0.08388 0.17004 -0.22105 0.11276 41 4YY 0.00847 0.01400 -0.01962 0.00072 0.00499 42 4ZZ 0.07298 0.00539 -0.08916 0.22695 -0.10918 43 4XY -0.00461 0.25615 0.02013 0.01870 -0.04093 44 4XZ 0.03731 0.10685 -0.00157 -0.03219 0.06778 45 4YZ 0.00439 0.11263 -0.02280 -0.05821 0.06935 46 4 H 1S -0.00007 -0.22285 -0.00001 0.02636 0.00001 47 2S -0.00006 -0.26001 0.00000 -0.01617 0.00004 48 5 H 1S -0.00011 -0.09045 -0.00002 0.00822 0.00003 49 2S -0.00009 -0.04233 -0.00005 0.09272 0.00003 50 6 O 1S 0.01063 0.02159 -0.00672 0.00884 -0.00821 51 2S 0.04449 0.12583 -0.02786 0.12535 -0.14981 52 2PX -0.12153 -0.20701 0.36736 0.06672 0.01132 53 2PY -0.06220 -0.05937 -0.17796 0.00935 -0.03245 54 2PZ -0.14370 -0.10065 -0.31205 -0.02710 0.14425 55 3S -0.79621 -0.80966 0.06011 -0.37223 0.36311 56 3PX -0.04950 0.43753 -1.20299 -0.22422 0.03777 57 3PY -0.01536 -0.09402 0.65540 -0.04532 -0.00734 58 3PZ 0.24618 0.11736 0.99129 0.01462 -0.42741 59 4XX 0.04130 0.08611 -0.03466 0.21256 -0.28965 60 4YY -0.01053 -0.11500 -0.11860 -0.02375 -0.03054 61 4ZZ 0.03180 0.19943 0.11187 -0.06789 0.20063 62 4XY -0.04242 -0.12335 0.05226 0.04051 0.14856 63 4XZ 0.08902 0.00077 -0.05592 0.07701 -0.00835 64 4YZ 0.00084 0.02592 -0.08081 0.13229 0.13404 65 7 O 1S -0.01062 0.02159 0.00671 0.00884 0.00820 66 2S -0.04459 0.12582 0.02782 0.12535 0.14971 67 2PX 0.12143 -0.20703 -0.36739 0.06664 -0.01133 68 2PY -0.06206 0.05943 -0.17795 -0.00942 -0.03241 69 2PZ 0.14383 -0.10072 0.31207 -0.02710 -0.14427 70 3S 0.79615 -0.80992 -0.06007 -0.37214 -0.36282 71 3PX 0.04973 0.43739 1.20305 -0.22392 -0.03780 72 3PY -0.01558 0.09392 0.65541 0.04549 -0.00750 73 3PZ -0.24658 0.11753 -0.99137 0.01458 0.42751 74 4XX -0.04128 0.08612 0.03465 0.21271 0.28951 75 4YY 0.01040 -0.11502 0.11859 -0.02370 0.03051 76 4ZZ -0.03173 0.19945 -0.11188 -0.06808 -0.20055 77 4XY -0.04241 0.12336 0.05226 -0.04047 0.14858 78 4XZ -0.08897 0.00082 0.05592 0.07703 0.00831 79 4YZ 0.00078 -0.02593 -0.08080 -0.13226 0.13413 80 8 C 1S -0.00560 -0.01504 -0.00208 -0.01930 0.00107 81 2S -0.20237 -0.34593 -0.06983 -0.27307 0.01206 82 2PX -0.04336 0.02099 -0.08281 0.11871 0.04886 83 2PY -0.02641 0.01455 0.00238 0.05479 0.03056 84 2PZ -0.15779 -0.07925 0.01268 0.10870 0.07548 85 3S 0.22361 0.62540 0.75157 0.90910 0.14308 86 3PX 0.66098 -0.02936 0.46737 -0.48959 -0.39959 87 3PY -0.03015 0.11462 -0.72865 0.07912 -0.10915 88 3PZ 0.65794 0.18179 0.29919 -0.13129 -0.31996 89 4XX -0.07869 0.01987 -0.03938 0.19902 0.07231 90 4YY -0.01516 -0.01403 0.01422 -0.03555 -0.00858 91 4ZZ 0.06175 -0.04574 0.03971 -0.18450 -0.05363 92 4XY 0.00908 -0.09319 -0.05531 -0.10494 -0.00631 93 4XZ -0.04583 0.07847 -0.01901 0.02119 -0.01059 94 4YZ -0.01438 -0.00007 0.02100 -0.20754 -0.04418 95 9 C 1S -0.00896 0.00545 0.00483 -0.00934 -0.00503 96 2S 0.12343 0.07172 0.27547 -0.05886 0.19659 97 2PX -0.08664 -0.03753 -0.02096 0.02353 -0.11922 98 2PY -0.07785 -0.02730 -0.10095 -0.05235 -0.00593 99 2PZ 0.06810 -0.02265 0.06262 -0.02065 -0.06512 100 3S 0.41018 -0.02906 -1.29395 0.11222 -1.07009 101 3PX 0.11587 0.01341 0.06886 -0.47153 0.23370 102 3PY -0.44018 -0.27417 1.11969 0.62503 0.46255 103 3PZ -0.32207 0.26462 -1.04441 0.50413 -0.14595 104 4XX 0.00026 -0.06396 0.07054 -0.22708 -0.09234 105 4YY -0.00814 0.02820 -0.02986 0.00472 -0.00431 106 4ZZ 0.00521 0.00095 -0.06191 0.19503 0.06464 107 4XY -0.10482 0.11328 0.05117 -0.04287 -0.09931 108 4XZ -0.00044 -0.09610 -0.09701 0.01290 0.02404 109 4YZ -0.01795 -0.00573 -0.03431 0.08451 0.00486 110 10 C 1S -0.03280 0.01440 -0.00998 0.00444 -0.02443 111 2S -0.61713 0.43023 -0.22937 -0.04627 -0.45436 112 2PX 0.19082 -0.05321 0.01444 -0.06932 -0.07295 113 2PY -0.02113 -0.07179 -0.06240 0.07615 -0.02353 114 2PZ -0.07665 -0.09546 0.02903 0.01779 0.04658 115 3S 1.77020 -0.65652 1.95500 -0.54562 2.27796 116 3PX -1.28858 -0.02651 0.49784 0.21465 0.31880 117 3PY 0.23719 0.15422 0.08962 -0.60797 -0.69614 118 3PZ 1.43605 0.41456 -0.99840 -0.13185 -0.93621 119 4XX 0.04720 -0.17841 -0.06862 0.02048 0.06734 120 4YY -0.01084 0.06603 -0.00662 0.03008 -0.00348 121 4ZZ -0.11340 0.09986 0.06346 -0.08080 -0.09291 122 4XY -0.00333 0.00455 -0.01838 0.08011 0.00831 123 4XZ 0.02610 0.05205 0.03992 -0.14431 -0.08111 124 4YZ -0.08352 -0.01894 -0.01011 0.02479 -0.01494 125 11 C 1S 0.03280 0.01438 0.00998 0.00447 0.02443 126 2S 0.61730 0.42989 0.22949 -0.04575 0.45444 127 2PX -0.19092 -0.05317 -0.01442 -0.06929 0.07298 128 2PY -0.02109 0.07180 -0.06234 -0.07620 -0.02350 129 2PZ 0.07665 -0.09546 -0.02907 0.01777 -0.04663 130 3S -1.77042 -0.65507 -1.95491 -0.54899 -2.27763 131 3PX 1.28870 -0.02664 -0.49795 0.21421 -0.31896 132 3PY 0.23681 -0.15403 0.08937 0.60690 -0.69636 133 3PZ -1.43600 0.41438 0.99862 -0.13061 0.93630 134 4XX -0.04723 -0.17839 0.06856 0.02042 -0.06733 135 4YY 0.01084 0.06603 0.00665 0.03009 0.00345 136 4ZZ 0.11342 0.09982 -0.06342 -0.08072 0.09293 137 4XY -0.00343 -0.00451 -0.01838 -0.08012 0.00839 138 4XZ -0.02609 0.05205 -0.03987 -0.14424 0.08116 139 4YZ -0.08355 0.01896 -0.01011 -0.02482 -0.01488 140 12 C 1S 0.00898 0.00544 -0.00482 -0.00933 0.00505 141 2S -0.12329 0.07174 -0.27537 -0.05905 -0.19647 142 2PX 0.08663 -0.03757 0.02095 0.02359 0.11922 143 2PY -0.07793 0.02733 -0.10102 0.05222 -0.00593 144 2PZ -0.06810 -0.02266 -0.06260 -0.02059 0.06512 145 3S -0.41047 -0.02921 1.29353 0.11326 1.06975 146 3PX -0.11560 0.01354 -0.06879 -0.47175 -0.23337 147 3PY -0.43950 0.27404 1.12026 -0.62356 0.46277 148 3PZ 0.32217 0.26423 1.04427 0.50477 0.14565 149 4XX -0.00027 -0.06393 -0.07048 -0.22704 0.09248 150 4YY 0.00817 0.02819 0.02987 0.00477 0.00428 151 4ZZ -0.00520 0.00093 0.06185 0.19498 -0.06472 152 4XY -0.10480 -0.11323 0.05119 0.04280 -0.09933 153 4XZ 0.00048 -0.09609 0.09699 0.01286 -0.02402 154 4YZ -0.01795 0.00575 -0.03428 -0.08451 0.00492 155 13 C 1S 0.00562 -0.01503 0.00207 -0.01931 -0.00106 156 2S 0.20281 -0.34584 0.06967 -0.27325 -0.01189 157 2PX 0.04324 0.02097 0.08279 0.11872 -0.04895 158 2PY -0.02630 -0.01458 0.00238 -0.05475 0.03057 159 2PZ 0.15777 -0.07928 -0.01275 0.10864 -0.07554 160 3S -0.22441 0.62503 -0.75131 0.90911 -0.14355 161 3PX -0.66057 -0.02914 -0.46720 -0.48951 0.39982 162 3PY -0.03043 -0.11448 -0.72882 -0.07966 -0.10901 163 3PZ -0.65806 0.18202 -0.29891 -0.13126 0.32015 164 4XX 0.07870 0.01982 0.03929 0.19896 -0.07244 165 4YY 0.01519 -0.01403 -0.01423 -0.03547 0.00860 166 4ZZ -0.06172 -0.04568 -0.03963 -0.18455 0.05374 167 4XY 0.00907 0.09321 -0.05536 0.10489 -0.00632 168 4XZ 0.04583 0.07845 0.01903 0.02126 0.01057 169 4YZ -0.01436 0.00007 0.02088 0.20750 -0.04431 170 14 H 1S -0.16702 -0.06014 -0.08243 -0.06635 0.06506 171 2S -0.31903 -0.18755 -0.10521 0.15634 0.17279 172 15 H 1S 0.08992 0.16026 -0.15990 -0.17162 -0.03554 173 2S 0.10939 0.03519 -0.22016 -0.27560 -0.02800 174 16 H 1S -0.08972 0.16023 0.16004 -0.17140 0.03566 175 2S -0.10908 0.03516 0.22040 -0.27521 0.02813 176 17 H 1S -0.12166 -0.05116 -0.10312 -0.11379 0.07972 177 2S -0.08681 0.03318 0.01506 -0.17793 0.06758 178 18 H 1S 0.55992 -0.03820 -0.06770 0.16699 -0.07164 179 2S 0.92305 -0.05340 -0.09119 0.19448 -0.19187 180 19 H 1S -0.55996 -0.03813 0.06759 0.16710 0.07159 181 2S -0.92294 -0.05328 0.09105 0.19474 0.19176 182 20 H 1S 0.19575 0.02763 -0.12712 0.05047 0.14087 183 2S 0.28911 -0.00202 -0.21891 0.16078 0.31672 184 21 H 1S -0.19589 0.02769 0.12709 0.05040 -0.14093 185 2S -0.28953 -0.00188 0.21886 0.16063 -0.31681 186 22 H 1S 0.16704 -0.06014 0.08236 -0.06641 -0.06500 187 2S 0.31899 -0.18761 0.10507 0.15620 -0.17289 188 23 H 1S 0.12170 -0.05126 0.10313 -0.11376 -0.07963 189 2S 0.08693 0.03310 -0.01504 -0.17788 -0.06746 121 122 123 124 125 V V V V V Eigenvalues -- 1.46360 1.47633 1.48044 1.54389 1.58076 1 1 C 1S -0.01853 -0.00003 -0.01834 -0.01119 0.00000 2 2S -0.24052 -0.00034 -0.22872 -0.10004 0.00004 3 2PX -0.02429 -0.00004 -0.02199 -0.00732 0.00000 4 2PY 0.00003 0.02335 -0.00006 0.00003 0.15039 5 2PZ -0.02459 -0.00007 -0.04450 -0.03857 0.00000 6 3S 0.81978 0.00116 0.82347 0.45604 -0.00014 7 3PX 0.18303 0.00043 0.27573 0.26561 -0.00004 8 3PY 0.00012 0.07043 -0.00021 0.00008 0.26758 9 3PZ -0.01422 0.00033 0.20568 0.13915 0.00004 10 4XX -0.05807 0.00006 0.05613 -0.04561 0.00001 11 4YY 0.02258 0.00004 0.02077 0.05053 0.00000 12 4ZZ 0.02425 -0.00012 -0.08382 -0.01713 0.00000 13 4XY 0.00005 -0.16861 0.00017 0.00002 0.04389 14 4XZ -0.01213 0.00005 0.03804 0.00677 0.00002 15 4YZ 0.00003 -0.22672 0.00026 -0.00001 0.03129 16 2 C 1S 0.01781 -0.01005 0.01185 0.01099 0.01993 17 2S 0.20626 -0.46839 0.17499 0.32066 0.04557 18 2PX 0.01936 -0.15388 0.04962 0.13037 -0.01492 19 2PY -0.01824 -0.08495 -0.04736 0.01335 0.00325 20 2PZ 0.06305 -0.04170 0.09656 0.12357 0.03546 21 3S -0.65871 1.40236 -0.37564 -0.56657 0.69370 22 3PX 0.18705 -0.15845 -0.00840 -0.04978 -0.95671 23 3PY -0.16033 -0.16768 0.02626 -0.13149 -0.17240 24 3PZ -0.32339 0.28386 -0.19703 -0.22561 0.41259 25 4XX 0.11101 0.07227 -0.16816 0.06311 0.04959 26 4YY 0.04570 0.01162 0.07060 0.08399 0.00109 27 4ZZ -0.15808 -0.05535 0.07005 -0.19079 0.04435 28 4XY 0.00771 -0.00246 0.17028 0.12011 -0.03163 29 4XZ 0.04477 0.08371 -0.10260 -0.03793 0.01118 30 4YZ -0.09230 0.03030 0.21921 0.02615 -0.04365 31 3 C 1S 0.01781 0.01009 0.01183 0.01099 -0.01994 32 2S 0.20601 0.46904 0.17389 0.32067 -0.04566 33 2PX 0.01927 0.15404 0.04924 0.13037 0.01491 34 2PY 0.01829 -0.08481 0.04754 -0.01333 0.00323 35 2PZ 0.06301 0.04199 0.09647 0.12358 -0.03548 36 3S -0.65839 -1.40377 -0.37220 -0.56704 -0.69358 37 3PX 0.18703 0.15855 -0.00875 -0.04958 0.95667 38 3PY 0.15988 -0.16768 -0.02547 0.13096 -0.17232 39 3PZ -0.32320 -0.28456 -0.19636 -0.22572 -0.41245 40 4XX 0.11108 -0.07265 -0.16796 0.06315 -0.04964 41 4YY 0.04570 -0.01142 0.07063 0.08398 -0.00110 42 4ZZ -0.15813 0.05546 0.06991 -0.19083 -0.04429 43 4XY -0.00770 -0.00292 -0.17030 -0.12010 -0.03157 44 4XZ 0.04482 -0.08396 -0.10240 -0.03792 -0.01117 45 4YZ 0.09229 0.02978 -0.21926 -0.02615 -0.04366 46 4 H 1S -0.04650 -0.00004 -0.03967 0.02951 0.00000 47 2S -0.00250 0.00003 -0.00475 0.08088 0.00001 48 5 H 1S -0.07291 -0.00017 -0.11634 -0.09068 0.00002 49 2S -0.17986 -0.00035 -0.22845 -0.13921 0.00001 50 6 O 1S -0.00983 -0.01628 -0.00074 -0.00088 -0.04378 51 2S -0.10347 -0.25072 -0.00142 0.03176 -0.87048 52 2PX -0.04933 0.00757 -0.01803 0.01948 -0.11794 53 2PY 0.03008 -0.05434 0.01129 0.01469 -0.17910 54 2PZ 0.03386 0.04764 0.07377 0.03339 -0.00758 55 3S 0.37160 0.83840 -0.01505 0.00876 2.27296 56 3PX 0.35451 0.08080 0.11573 0.10437 0.40705 57 3PY -0.07811 0.18252 -0.05979 -0.07359 0.57716 58 3PZ -0.15941 -0.20226 -0.29162 -0.14704 -0.11515 59 4XX -0.14752 -0.09200 0.15002 -0.05952 -0.17309 60 4YY -0.02585 -0.09924 -0.03938 0.01213 -0.34426 61 4ZZ 0.07542 -0.00928 -0.11430 0.06075 -0.10595 62 4XY -0.05107 0.15373 0.03232 -0.04631 -0.10538 63 4XZ -0.06034 0.04162 0.08020 -0.06290 0.22307 64 4YZ -0.07996 0.14355 0.11629 -0.05931 -0.06738 65 7 O 1S -0.00983 0.01627 -0.00079 -0.00087 0.04378 66 2S -0.10348 0.25064 -0.00212 0.03191 0.87046 67 2PX -0.04937 -0.00760 -0.01799 0.01946 0.11792 68 2PY -0.03011 -0.05437 -0.01111 -0.01474 -0.17910 69 2PZ 0.03394 -0.04742 0.07383 0.03341 0.00757 70 3S 0.37172 -0.83809 -0.01282 0.00834 -2.27292 71 3PX 0.35476 -0.08039 0.11579 0.10443 -0.40708 72 3PY 0.07825 0.18263 0.05918 0.07382 0.57714 73 3PZ -0.15969 0.20140 -0.29193 -0.14711 0.11522 74 4XX -0.14754 0.09231 0.14982 -0.05948 0.17311 75 4YY -0.02583 0.09909 -0.03969 0.01222 0.34422 76 4ZZ 0.07541 0.00904 -0.11436 0.06074 0.10594 77 4XY 0.05100 0.15366 -0.03266 0.04629 -0.10537 78 4XZ -0.06032 -0.04142 0.08030 -0.06291 -0.22304 79 4YZ 0.07987 0.14329 -0.11660 0.05926 -0.06740 80 8 C 1S 0.04090 0.01485 0.01347 -0.01630 0.02508 81 2S 0.58527 0.20322 -0.01305 -0.23637 0.30234 82 2PX -0.03150 0.00633 0.10822 -0.05293 0.07019 83 2PY -0.06282 0.01578 0.03200 0.05045 0.01591 84 2PZ 0.03450 -0.11471 -0.08715 0.05843 0.07864 85 3S -1.51700 -1.93072 -0.75732 1.02481 -1.04045 86 3PX 0.20177 0.70771 0.13779 -0.27625 -0.42269 87 3PY -0.33523 0.20198 -0.26550 0.17684 0.06127 88 3PZ -0.27892 0.17923 -0.00191 0.05885 -0.54310 89 4XX 0.17136 -0.06925 0.00036 -0.00381 0.05964 90 4YY 0.04047 0.00901 0.00890 0.03966 0.00336 91 4ZZ -0.16550 0.06285 0.01005 -0.04922 -0.04445 92 4XY -0.10177 0.03813 0.08773 -0.17339 0.00076 93 4XZ -0.03021 0.07609 -0.01353 0.10937 0.03411 94 4YZ -0.20412 0.04437 -0.00588 -0.00423 0.00784 95 9 C 1S -0.03859 0.00360 -0.02069 -0.00744 -0.01580 96 2S -0.42673 -0.22249 -0.20120 0.08541 -0.40608 97 2PX 0.03742 0.02702 0.02509 0.02081 0.17056 98 2PY -0.05905 0.12217 0.08638 -0.01777 0.01027 99 2PZ 0.04799 0.19259 0.06444 -0.00160 -0.00525 100 3S 1.67816 1.92793 0.66393 -0.31047 0.20291 101 3PX 0.18918 0.58999 0.35923 -0.62998 -0.07973 102 3PY 0.38168 -1.94951 -0.46079 0.47253 0.35513 103 3PZ -0.14094 -0.27239 -0.46803 0.46774 -0.20976 104 4XX -0.09074 0.04651 0.01981 -0.04883 0.12724 105 4YY 0.00772 0.10946 0.11035 0.05339 -0.04548 106 4ZZ 0.04614 -0.09441 -0.15626 -0.00765 -0.05314 107 4XY 0.09408 0.23810 0.17847 0.10050 0.07679 108 4XZ -0.10394 -0.00956 -0.13544 -0.01138 0.02453 109 4YZ 0.16457 0.01437 0.04215 0.02858 0.10240 110 10 C 1S -0.00192 0.03944 -0.00301 0.00011 -0.01758 111 2S -0.19671 0.59465 0.04239 -0.17720 -0.53590 112 2PX -0.10333 0.11991 0.03108 0.05550 0.06327 113 2PY 0.10830 0.04944 -0.03951 0.07645 0.01517 114 2PZ 0.12231 -0.04205 0.01833 0.20753 0.08596 115 3S -0.33063 -4.11264 0.27025 -0.31089 2.03264 116 3PX 0.12868 -1.09230 -0.21833 0.16453 0.40186 117 3PY -0.56974 2.30266 0.42213 -0.51338 -1.01554 118 3PZ -0.31589 1.88502 0.21227 -0.31789 -1.08720 119 4XX 0.03184 -0.09496 -0.20136 -0.12381 0.09099 120 4YY -0.01339 -0.01547 0.03584 -0.06573 0.00587 121 4ZZ -0.01720 0.13148 0.16420 0.22279 -0.04772 122 4XY -0.26337 0.02500 -0.18758 0.33316 -0.03741 123 4XZ 0.01934 0.14766 0.16872 0.10029 0.10098 124 4YZ -0.05008 0.02573 -0.00523 0.27966 0.01783 125 11 C 1S -0.00190 -0.03944 -0.00291 0.00012 0.01758 126 2S -0.19640 -0.59467 0.04386 -0.17710 0.53594 127 2PX -0.10332 -0.11990 0.03139 0.05550 -0.06322 128 2PY -0.10833 0.04946 0.03939 -0.07647 0.01522 129 2PZ 0.12231 0.04221 0.01823 0.20756 -0.08600 130 3S -0.33312 4.11274 0.26022 -0.31152 -2.03222 131 3PX 0.12818 1.09213 -0.22096 0.16460 -0.40206 132 3PY 0.56889 2.30189 -0.42759 0.51295 -1.01571 133 3PZ -0.31483 -1.88481 0.21684 -0.31791 1.08728 134 4XX 0.03185 0.09451 -0.20157 -0.12393 -0.09101 135 4YY -0.01343 0.01555 0.03577 -0.06573 -0.00587 136 4ZZ -0.01716 -0.13111 0.16454 0.22291 0.04774 137 4XY 0.26335 0.02548 0.18757 -0.33312 -0.03738 138 4XZ 0.01938 -0.14727 0.16907 0.10035 -0.10094 139 4YZ 0.05006 0.02571 0.00517 -0.27967 0.01791 140 12 C 1S -0.03859 -0.00368 -0.02069 -0.00743 0.01580 141 2S -0.42690 0.22176 -0.20186 0.08550 0.40616 142 2PX 0.03744 -0.02693 0.02518 0.02080 -0.17057 143 2PY 0.05892 0.12195 -0.08666 0.01773 0.01030 144 2PZ 0.04805 -0.19244 0.06493 -0.00161 0.00524 145 3S 1.67919 -1.92545 0.66895 -0.31084 -0.20303 146 3PX 0.18930 -0.58947 0.36057 -0.63002 0.08004 147 3PY -0.38035 -1.94841 0.46533 -0.47219 0.35507 148 3PZ -0.14041 0.27162 -0.46879 0.46785 0.20939 149 4XX -0.09078 -0.04653 0.01994 -0.04876 -0.12720 150 4YY 0.00779 -0.10921 0.11061 0.05343 0.04548 151 4ZZ 0.04614 0.09411 -0.15651 -0.00776 0.05308 152 4XY -0.09418 0.23764 -0.17905 -0.10055 0.07674 153 4XZ -0.10395 0.00919 -0.13545 -0.01144 -0.02457 154 4YZ -0.16460 0.01418 -0.04219 -0.02854 0.10245 155 13 C 1S 0.04090 -0.01481 0.01351 -0.01631 -0.02507 156 2S 0.58528 -0.20305 -0.01252 -0.23654 -0.30229 157 2PX -0.03143 -0.00609 0.10821 -0.05294 -0.07019 158 2PY 0.06281 0.01578 -0.03205 -0.05042 0.01586 159 2PZ 0.03446 0.11454 -0.08746 0.05840 -0.07869 160 3S -1.51777 1.92861 -0.76204 1.02532 1.04004 161 3PX 0.20170 -0.70738 0.13971 -0.27630 0.42274 162 3PY 0.33475 0.20252 0.26509 -0.17682 0.06160 163 3PZ -0.27904 -0.17961 -0.00127 0.05884 0.54323 164 4XX 0.17136 0.06942 0.00015 -0.00390 -0.05966 165 4YY 0.04054 -0.00900 0.00893 0.03968 -0.00333 166 4ZZ -0.16558 -0.06296 0.01023 -0.04916 0.04445 167 4XY 0.10172 0.03798 -0.08780 0.17341 0.00071 168 4XZ -0.03012 -0.07610 -0.01333 0.10935 -0.03413 169 4YZ 0.20408 0.04453 0.00576 0.00417 0.00786 170 14 H 1S 0.21424 -0.05209 0.00912 0.00305 0.19083 171 2S 0.14855 -0.08442 0.04904 -0.04062 0.34339 172 15 H 1S -0.22802 0.27573 -0.03967 -0.14360 -0.03906 173 2S -0.32235 0.51746 0.14630 -0.12435 -0.21258 174 16 H 1S -0.22779 -0.27597 -0.03905 -0.14351 0.03907 175 2S -0.32197 -0.51720 0.14747 -0.12421 0.21257 176 17 H 1S 0.15269 -0.14397 0.05676 -0.07748 0.02211 177 2S 0.11689 -0.27304 0.12222 -0.12144 0.00817 178 18 H 1S 0.10429 0.33209 -0.19916 0.04203 -0.22026 179 2S 0.30167 0.70297 -0.16660 0.27137 -0.33575 180 19 H 1S 0.10442 -0.33249 -0.19839 0.04203 0.22024 181 2S 0.30193 -0.70312 -0.16492 0.27137 0.33561 182 20 H 1S 0.03928 -0.01358 0.07710 0.06706 -0.10843 183 2S -0.03353 0.06832 -0.09901 0.04345 -0.07601 184 21 H 1S 0.03929 0.01379 0.07702 0.06709 0.10846 185 2S -0.03340 -0.06857 -0.09894 0.04361 0.07604 186 22 H 1S 0.21424 0.05219 0.00898 0.00302 -0.19081 187 2S 0.14864 0.08460 0.04876 -0.04069 -0.34339 188 23 H 1S 0.15271 0.14408 0.05638 -0.07741 -0.02206 189 2S 0.11684 0.27327 0.12147 -0.12144 -0.00803 126 127 128 129 130 V V V V V Eigenvalues -- 1.63309 1.65283 1.65741 1.71051 1.72673 1 1 C 1S 0.00000 0.00001 -0.04334 0.01432 -0.05711 2 2S -0.00004 0.00012 -0.43864 0.31474 -0.74150 3 2PX 0.00000 0.00000 0.00689 0.00171 0.06926 4 2PY -0.18001 0.02279 0.00003 -0.00001 0.00000 5 2PZ -0.00003 0.00004 -0.09973 -0.02442 -0.13086 6 3S 0.00023 -0.00064 2.04905 -1.09824 3.44682 7 3PX 0.00004 -0.00014 0.38455 -0.25971 0.59620 8 3PY -0.49186 0.06226 0.00009 -0.00003 -0.00001 9 3PZ 0.00002 0.00003 -0.08456 0.52906 -0.47021 10 4XX -0.00002 -0.00001 0.01573 -0.03704 -0.09960 11 4YY 0.00002 -0.00002 0.06293 -0.05467 0.29682 12 4ZZ 0.00000 0.00002 -0.05268 0.08905 -0.16085 13 4XY 0.00579 0.13821 0.00005 0.00000 -0.00001 14 4XZ 0.00003 0.00000 0.04996 0.19046 0.06642 15 4YZ 0.12917 0.09205 0.00000 0.00002 0.00001 16 2 C 1S -0.02902 -0.01228 0.04929 0.02588 0.02308 17 2S -0.18067 -0.37994 0.63645 0.26961 0.12337 18 2PX -0.05029 -0.16002 0.00289 0.01475 0.00172 19 2PY -0.12513 0.00063 0.07967 -0.06469 0.09285 20 2PZ 0.02930 -0.10132 0.04744 0.03404 0.01956 21 3S 0.25658 1.40389 -2.15157 -1.05348 -0.86143 22 3PX 0.63050 -0.05035 0.05002 0.26783 -0.01905 23 3PY 1.41032 -0.36160 -0.94359 -0.24949 -0.67218 24 3PZ -0.48364 0.18877 -0.45000 -0.20261 0.07671 25 4XX -0.13959 -0.20847 -0.12568 0.00395 0.05180 26 4YY 0.00285 -0.01067 0.02822 -0.03238 0.00603 27 4ZZ 0.06421 0.26006 0.11525 0.08824 -0.00694 28 4XY -0.13144 0.00648 -0.11827 0.12703 0.26552 29 4XZ -0.14265 -0.02783 0.00256 0.17502 0.15381 30 4YZ 0.09076 0.08483 -0.18760 0.09293 0.05865 31 3 C 1S 0.02904 0.01225 0.04930 0.02590 0.02307 32 2S 0.18104 0.37941 0.63686 0.26976 0.12324 33 2PX 0.05036 0.15997 0.00302 0.01479 0.00168 34 2PY -0.12516 0.00074 -0.07963 0.06467 -0.09287 35 2PZ -0.02929 0.10128 0.04752 0.03398 0.01955 36 3S -0.25767 -1.40223 -2.15314 -1.05390 -0.86102 37 3PX -0.63055 0.05053 0.05000 0.26704 -0.01881 38 3PY 1.41074 -0.36241 0.94280 0.24937 0.67229 39 3PZ 0.48352 -0.18851 -0.45011 -0.20210 0.07670 40 4XX 0.13957 0.20857 -0.12554 0.00390 0.05176 41 4YY -0.00282 0.01062 0.02823 -0.03239 0.00601 42 4ZZ -0.06421 -0.26009 0.11506 0.08833 -0.00688 43 4XY -0.13144 0.00631 0.11834 -0.12701 -0.26554 44 4XZ 0.14268 0.02787 0.00251 0.17499 0.15380 45 4YZ 0.09084 0.08469 0.18765 -0.09289 -0.05869 46 4 H 1S -0.00001 0.00006 -0.19304 0.06733 -0.25841 47 2S -0.00001 0.00003 -0.11802 0.14046 -0.28795 48 5 H 1S -0.00003 0.00006 -0.19431 -0.03644 -0.19795 49 2S -0.00005 0.00008 -0.26331 -0.06463 -0.33616 50 6 O 1S 0.00747 -0.01321 -0.00508 -0.04325 0.03280 51 2S 0.07650 -0.23126 -0.04828 -0.52470 0.54121 52 2PX -0.07031 -0.01723 -0.09558 -0.01539 -0.04337 53 2PY 0.03314 -0.04958 0.09394 0.01459 0.17542 54 2PZ 0.09631 0.06528 0.12562 0.05493 0.02422 55 3S -0.33363 0.69183 0.31100 1.86310 -1.65140 56 3PX 0.43812 0.18282 0.71705 0.23576 0.59177 57 3PY -0.34089 0.17921 -0.43392 0.37320 -0.95627 58 3PZ -0.33366 -0.07425 -0.57145 -0.24004 -0.46061 59 4XX -0.17516 -0.22746 -0.01349 -0.11505 0.11267 60 4YY 0.21373 -0.06327 -0.08764 -0.29609 0.15603 61 4ZZ 0.04466 0.12447 0.05983 0.03365 0.11199 62 4XY -0.06167 -0.14551 0.01007 -0.05920 -0.10061 63 4XZ 0.04720 -0.06957 0.04770 0.23549 -0.09714 64 4YZ -0.19920 -0.26955 0.08752 -0.01321 0.09883 65 7 O 1S -0.00748 0.01321 -0.00507 -0.04326 0.03280 66 2S -0.07658 0.23123 -0.04819 -0.52493 0.54127 67 2PX 0.07030 0.01729 -0.09560 -0.01540 -0.04335 68 2PY 0.03311 -0.04952 -0.09398 -0.01458 -0.17543 69 2PZ -0.09625 -0.06536 0.12558 0.05496 0.02422 70 3S 0.33401 -0.69188 0.31064 1.86388 -1.65153 71 3PX -0.43785 -0.18324 0.71711 0.23588 0.59172 72 3PY -0.34081 0.17886 0.43415 -0.37329 0.95629 73 3PZ 0.33340 0.07461 -0.57148 -0.24019 -0.46055 74 4XX 0.17511 0.22747 -0.01341 -0.11516 0.11266 75 4YY -0.21379 0.06333 -0.08753 -0.29619 0.15605 76 4ZZ -0.04461 -0.12455 0.05972 0.03371 0.11201 77 4XY -0.06165 -0.14551 -0.01014 0.05924 0.10061 78 4XZ -0.04720 0.06955 0.04781 0.23550 -0.09718 79 4YZ -0.19921 -0.26950 -0.08765 0.01326 -0.09882 80 8 C 1S -0.02049 0.03137 0.03063 0.01022 -0.00486 81 2S -0.29093 0.42164 0.30421 0.15985 -0.04449 82 2PX -0.01826 -0.02363 0.06182 -0.07390 0.02491 83 2PY -0.02943 0.03934 0.00749 0.01733 -0.09676 84 2PZ 0.00137 -0.05414 -0.00345 0.08695 0.00204 85 3S 1.54398 -2.26227 -1.39974 -0.41112 0.24140 86 3PX -0.37204 0.65560 0.30190 0.21536 0.04467 87 3PY -0.19812 0.44150 -0.48112 0.07910 0.26577 88 3PZ -0.00178 0.22028 -0.12835 -0.25952 0.06363 89 4XX -0.02460 -0.01177 -0.11020 -0.10364 -0.00134 90 4YY 0.01565 -0.01789 0.03411 0.14718 -0.09812 91 4ZZ 0.01153 0.05225 0.10573 -0.03450 0.09438 92 4XY -0.01466 0.04909 0.18820 -0.17655 -0.10387 93 4XZ -0.03631 0.05475 -0.07720 0.21765 0.05834 94 4YZ 0.09342 -0.04895 0.04036 0.08378 0.20326 95 9 C 1S 0.03784 -0.00218 -0.07569 -0.00668 0.00874 96 2S 0.55867 -0.15980 -0.82068 -0.09183 -0.08768 97 2PX -0.03005 0.01851 0.06133 -0.02513 -0.05371 98 2PY 0.01327 0.00472 -0.03519 0.10080 0.00150 99 2PZ -0.05023 0.10225 0.08837 -0.02791 0.06098 100 3S -2.70146 1.97528 2.80881 0.32168 0.15656 101 3PX 0.23223 0.29324 -0.27520 0.05209 -0.21721 102 3PY 0.59993 -1.22765 0.35353 -0.76295 -0.29039 103 3PZ 0.05854 -0.08977 -0.74101 -0.00451 0.00145 104 4XX 0.11781 -0.09988 0.03423 0.01607 0.05282 105 4YY 0.08100 0.00637 -0.04912 -0.00201 -0.09164 106 4ZZ -0.20823 0.13938 -0.06747 0.00059 0.10086 107 4XY 0.10048 -0.04892 -0.14282 0.10139 -0.05391 108 4XZ -0.19295 0.16983 0.03281 0.07140 0.05208 109 4YZ -0.03201 -0.02896 -0.13381 -0.11153 0.14213 110 10 C 1S -0.01515 0.02556 -0.00457 -0.00742 0.01024 111 2S -0.29127 0.51551 -0.02645 -0.06353 0.10059 112 2PX 0.03202 0.01968 -0.04094 -0.08804 -0.02878 113 2PY 0.01194 -0.02408 0.04872 -0.07002 0.04395 114 2PZ 0.07250 -0.11101 0.08022 0.09063 -0.05377 115 3S 1.76382 -3.05546 -0.25940 0.01958 -0.39624 116 3PX 0.38024 -0.94035 0.07993 -0.04973 0.07531 117 3PY -0.14592 1.48884 -0.21549 0.29396 -0.08685 118 3PZ -1.21955 1.84604 0.09943 0.15486 0.17546 119 4XX -0.13585 0.03510 -0.10322 0.11068 0.06008 120 4YY -0.01987 0.00817 0.03729 -0.09610 0.13895 121 4ZZ 0.15324 -0.06404 0.04275 -0.01863 -0.20319 122 4XY -0.07095 0.09296 0.05334 -0.06200 -0.02252 123 4XZ 0.15970 -0.10409 -0.09811 -0.20883 -0.03096 124 4YZ 0.02185 -0.00792 0.14322 -0.02299 -0.01227 125 11 C 1S 0.01515 -0.02556 -0.00459 -0.00740 0.01025 126 2S 0.29119 -0.51541 -0.02683 -0.06337 0.10082 127 2PX -0.03201 -0.01969 -0.04092 -0.08800 -0.02880 128 2PY 0.01189 -0.02399 -0.04873 0.07001 -0.04396 129 2PZ -0.07245 0.11092 0.08033 0.09061 -0.05380 130 3S -1.76378 3.05553 -0.25717 0.01786 -0.39706 131 3PX -0.38012 0.94031 0.08062 -0.05042 0.07526 132 3PY -0.14551 1.48814 0.21659 -0.29459 0.08637 133 3PZ 1.21936 -1.84592 0.09806 0.15615 0.17569 134 4XX 0.13581 -0.03496 -0.10332 0.11072 0.06007 135 4YY 0.01987 -0.00819 0.03726 -0.09613 0.13893 136 4ZZ -0.15321 0.06394 0.04289 -0.01866 -0.20317 137 4XY -0.07109 0.09311 -0.05322 0.06197 0.02249 138 4XZ -0.15970 0.10410 -0.09800 -0.20887 -0.03100 139 4YZ 0.02176 -0.00777 -0.14321 0.02303 0.01223 140 12 C 1S -0.03787 0.00224 -0.07569 -0.00670 0.00875 141 2S -0.55887 0.16035 -0.82051 -0.09209 -0.08755 142 2PX 0.03009 -0.01861 0.06129 -0.02522 -0.05371 143 2PY 0.01333 0.00460 0.03517 -0.10087 -0.00145 144 2PZ 0.05027 -0.10232 0.08833 -0.02779 0.06096 145 3S 2.70209 -1.97721 2.80673 0.32275 0.15669 146 3PX -0.23246 -0.29292 -0.27562 0.05213 -0.21701 147 3PY 0.59936 -1.22656 -0.35461 0.76381 0.29043 148 3PZ -0.05884 0.09043 -0.74072 -0.00426 0.00133 149 4XX -0.11782 0.09990 0.03434 0.01605 0.05288 150 4YY -0.08104 -0.00634 -0.04911 -0.00200 -0.09167 151 4ZZ 0.20824 -0.13935 -0.06764 0.00059 0.10085 152 4XY 0.10052 -0.04901 0.14272 -0.10139 0.05395 153 4XZ 0.19294 -0.16981 0.03261 0.07147 0.05214 154 4YZ -0.03199 -0.02903 0.13383 0.11163 -0.14202 155 13 C 1S 0.02049 -0.03139 0.03055 0.01016 -0.00484 156 2S 0.29090 -0.42176 0.30321 0.15912 -0.04415 157 2PX 0.01830 0.02357 0.06188 -0.07378 0.02486 158 2PY -0.02947 0.03944 -0.00743 -0.01730 0.09676 159 2PZ -0.00132 0.05412 -0.00344 0.08695 0.00205 160 3S -1.54400 2.26300 -1.39551 -0.40909 0.24033 161 3PX 0.37201 -0.65564 0.30120 0.21504 0.04473 162 3PY -0.19793 0.44090 0.48191 -0.07862 -0.26596 163 3PZ 0.00186 -0.22048 -0.12837 -0.25979 0.06351 164 4XX 0.02459 0.01184 -0.11021 -0.10374 -0.00142 165 4YY -0.01562 0.01781 0.03411 0.14717 -0.09818 166 4ZZ -0.01155 -0.05226 0.10568 -0.03444 0.09454 167 4XY -0.01476 0.04928 -0.18812 0.17662 0.10384 168 4XZ 0.03629 -0.05466 -0.07723 0.21770 0.05829 169 4YZ 0.09341 -0.04898 -0.04042 -0.08383 -0.20326 170 14 H 1S -0.01189 -0.03075 0.10067 0.04134 -0.07715 171 2S -0.05017 -0.04653 0.15697 0.01845 -0.04764 172 15 H 1S 0.09953 0.08306 -0.46145 0.09865 0.14113 173 2S 0.05871 0.25376 -0.44924 0.35974 0.09588 174 16 H 1S -0.09976 -0.08256 -0.46149 0.09875 0.14112 175 2S -0.05901 -0.25310 -0.44943 0.35996 0.09587 176 17 H 1S 0.14673 -0.18581 0.14236 0.06175 0.03255 177 2S 0.10575 -0.26014 0.06732 -0.12819 -0.06757 178 18 H 1S -0.05883 0.28596 -0.08717 -0.18715 0.06381 179 2S -0.26064 0.65713 0.07739 -0.06511 0.03372 180 19 H 1S 0.05887 -0.28600 -0.08736 -0.18695 0.06386 181 2S 0.26078 -0.65733 0.07692 -0.06466 0.03379 182 20 H 1S 0.35033 0.11364 0.19976 0.16733 0.21292 183 2S 0.69432 0.00094 0.30445 0.14989 0.32001 184 21 H 1S -0.35023 -0.11382 0.19970 0.16722 0.21298 185 2S -0.69408 -0.00128 0.30453 0.14966 0.32005 186 22 H 1S 0.01187 0.03069 0.10052 0.04118 -0.07705 187 2S 0.05024 0.04637 0.15687 0.01850 -0.04757 188 23 H 1S -0.14671 0.18569 0.14272 0.06201 0.03251 189 2S -0.10580 0.26006 0.06761 -0.12800 -0.06760 131 132 133 134 135 V V V V V Eigenvalues -- 1.75631 1.76378 1.78709 1.85416 1.86718 1 1 C 1S 0.00000 -0.00626 -0.04571 -0.00001 -0.03387 2 2S -0.00002 -0.07885 -0.69067 -0.00014 -0.32424 3 2PX 0.00000 -0.05935 -0.05878 -0.00003 -0.07139 4 2PY -0.03806 -0.00002 -0.00002 0.00960 -0.00001 5 2PZ 0.00003 0.05752 -0.01961 0.00000 0.00127 6 3S -0.00003 -0.17899 2.29780 0.00047 1.07605 7 3PX -0.00001 0.09033 0.55987 0.00026 0.67971 8 3PY -0.02982 -0.00007 -0.00002 0.01258 0.00000 9 3PZ -0.00010 -0.01049 -0.60068 0.00001 0.04250 10 4XX 0.00000 0.14174 0.13099 0.00010 0.26166 11 4YY -0.00001 -0.24500 0.02662 -0.00014 -0.44380 12 4ZZ 0.00000 0.09516 -0.13737 0.00006 0.21978 13 4XY 0.03017 -0.00002 0.00001 -0.01175 0.00002 14 4XZ -0.00006 -0.17239 -0.17320 -0.00009 -0.22758 15 4YZ -0.00424 0.00001 0.00001 -0.04275 -0.00004 16 2 C 1S -0.03252 0.00295 0.00618 -0.00555 0.01966 17 2S -0.39652 0.05804 0.03053 -0.00261 0.30439 18 2PX -0.11021 -0.08014 -0.05363 0.03874 -0.14782 19 2PY -0.03931 -0.08316 0.00266 0.01451 0.04906 20 2PZ 0.07956 0.02638 -0.02067 -0.02322 0.19094 21 3S 1.19382 0.35768 0.21290 0.21477 -0.37972 22 3PX 1.18256 0.00147 -0.10562 -0.34618 0.06295 23 3PY -0.01699 0.53695 0.20175 -0.00253 -0.08757 24 3PZ -0.68753 -0.23863 -0.02588 0.47494 -0.14240 25 4XX 0.02890 -0.06335 0.00690 0.00790 -0.11111 26 4YY 0.00479 0.02792 0.02219 -0.01077 0.14220 27 4ZZ -0.06598 0.02802 -0.01870 -0.00022 -0.04265 28 4XY 0.05480 -0.16194 -0.04368 -0.00009 -0.22627 29 4XZ 0.00748 -0.09873 -0.07662 -0.00095 0.25860 30 4YZ 0.11178 0.00541 -0.05145 -0.02848 0.22514 31 3 C 1S 0.03249 0.00294 0.00619 0.00557 0.01966 32 2S 0.39613 0.05782 0.03063 0.00283 0.30448 33 2PX 0.11014 -0.08019 -0.05359 -0.03885 -0.14777 34 2PY -0.03924 0.08310 -0.00269 0.01448 -0.04910 35 2PZ -0.07958 0.02639 -0.02071 0.02333 0.19093 36 3S -1.19252 0.35850 0.21275 -0.21513 -0.38011 37 3PX -1.18245 0.00164 -0.10620 0.34614 0.06270 38 3PY -0.01762 -0.53653 -0.20156 -0.00248 0.08733 39 3PZ 0.68762 -0.23865 -0.02548 -0.47503 -0.14220 40 4XX -0.02882 -0.06332 0.00691 -0.00795 -0.11110 41 4YY -0.00484 0.02790 0.02218 0.01089 0.14219 42 4ZZ 0.06595 0.02801 -0.01868 0.00015 -0.04267 43 4XY 0.05481 0.16184 0.04368 0.00003 0.22624 44 4XZ -0.00752 -0.09873 -0.07660 0.00109 0.25859 45 4YZ 0.11178 -0.00544 0.05151 -0.02868 -0.22510 46 4 H 1S 0.00002 0.00037 -0.22873 -0.00004 -0.09201 47 2S -0.00003 0.05692 -0.16398 0.00005 0.16195 48 5 H 1S 0.00003 -0.01039 -0.04112 -0.00010 -0.30864 49 2S 0.00004 -0.02167 -0.11725 -0.00008 -0.14917 50 6 O 1S 0.01105 0.00111 0.03606 -0.00671 0.00860 51 2S 0.23860 -0.03357 0.53966 -0.07417 0.24030 52 2PX 0.00679 -0.01055 -0.00139 0.00233 0.05471 53 2PY 0.00692 -0.06521 -0.00123 0.01640 0.05541 54 2PZ -0.02881 -0.02566 -0.02701 0.00785 0.02032 55 3S -0.80384 0.00459 -1.80112 0.40756 -0.60463 56 3PX -0.11716 -0.18226 0.03962 0.09186 -0.15272 57 3PY -0.07795 0.22688 -0.45836 0.02637 -0.21687 58 3PZ 0.11135 0.21330 0.00721 -0.06001 -0.06274 59 4XX 0.10475 0.02628 0.10931 0.02263 -0.00574 60 4YY 0.06241 0.07194 0.28635 -0.05895 0.10200 61 4ZZ -0.01735 -0.11653 -0.05052 -0.00996 0.05556 62 4XY 0.06000 0.10451 0.12068 -0.00139 0.00926 63 4XZ -0.00361 0.02998 -0.18242 0.01226 0.09889 64 4YZ 0.04482 -0.04031 0.08415 0.02126 -0.13404 65 7 O 1S -0.01104 0.00111 0.03605 0.00672 0.00859 66 2S -0.23846 -0.03352 0.53951 0.07440 0.24025 67 2PX -0.00677 -0.01051 -0.00139 -0.00230 0.05472 68 2PY 0.00696 0.06519 0.00124 0.01636 -0.05542 69 2PZ 0.02877 -0.02567 -0.02701 -0.00784 0.02030 70 3S 0.80319 0.00458 -1.80058 -0.40817 -0.60445 71 3PX 0.11690 -0.18238 0.03969 -0.09197 -0.15268 72 3PY -0.07799 -0.22694 0.45827 0.02656 0.21691 73 3PZ -0.11114 0.21336 0.00720 0.05998 -0.06274 74 4XX -0.10474 0.02634 0.10928 -0.02257 -0.00570 75 4YY -0.06228 0.07184 0.28627 0.05906 0.10194 76 4ZZ 0.01733 -0.11649 -0.05053 0.00994 0.05556 77 4XY 0.05999 -0.10451 -0.12063 -0.00141 -0.00923 78 4XZ 0.00352 0.02990 -0.18244 -0.01220 0.09888 79 4YZ 0.04486 0.04028 -0.08413 0.02133 0.13398 80 8 C 1S 0.11940 0.00967 0.00651 -0.01893 -0.00250 81 2S 1.51804 0.23639 -0.00906 0.03067 -0.15024 82 2PX -0.17280 0.03721 -0.06627 0.00082 0.01745 83 2PY 0.05911 -0.20208 0.11781 -0.03574 0.06360 84 2PZ 0.03790 -0.02761 0.04984 0.13608 0.02508 85 3S -4.86277 -0.67871 -0.12508 0.12187 0.38849 86 3PX 0.42862 0.14602 0.11838 -0.61157 -0.03816 87 3PY 0.99732 0.28096 -0.03238 0.16150 -0.02123 88 3PZ -0.13983 -0.18725 -0.19222 -1.32480 0.13229 89 4XX -0.02545 0.05670 -0.14061 -0.19516 -0.02335 90 4YY -0.03293 -0.16125 0.28461 0.04738 0.08093 91 4ZZ 0.11591 0.08541 -0.14119 0.12630 -0.03642 92 4XY 0.13669 -0.36198 -0.06090 0.00750 0.13158 93 4XZ -0.16472 0.08257 0.21276 0.21279 0.05602 94 4YZ 0.01519 0.21412 -0.06994 0.25434 0.03414 95 9 C 1S 0.02973 -0.00781 -0.01408 -0.00015 -0.00119 96 2S 0.49136 -0.38119 -0.11950 0.18719 0.08853 97 2PX 0.06472 -0.11720 0.10729 -0.03814 0.06733 98 2PY -0.11776 0.14510 0.01729 -0.06751 -0.10978 99 2PZ -0.13181 0.15676 -0.05682 -0.06584 0.02067 100 3S -1.23812 0.87698 0.62278 0.33532 -0.11986 101 3PX 0.67255 0.28791 -0.13550 0.22852 -0.36276 102 3PY 0.75680 -0.94406 -0.56888 -0.53542 0.30339 103 3PZ -0.69036 -0.04935 0.28682 0.69393 0.00431 104 4XX 0.12816 -0.01275 0.00671 0.29619 0.04153 105 4YY 0.03013 0.04428 0.02554 -0.16238 -0.07593 106 4ZZ -0.10922 -0.01972 -0.01648 -0.14593 0.07404 107 4XY -0.09089 -0.16792 0.10860 -0.06693 0.12182 108 4XZ 0.04321 -0.09491 0.09467 0.16228 0.08253 109 4YZ 0.05112 0.05804 -0.17803 -0.40537 0.12641 110 10 C 1S -0.02313 -0.00056 0.00812 0.01856 0.00394 111 2S -0.23304 -0.09245 0.10260 0.02203 0.02780 112 2PX -0.01436 -0.03948 -0.08588 -0.05060 -0.01019 113 2PY -0.00973 0.01921 -0.12565 0.09453 0.06226 114 2PZ -0.03803 0.10125 0.08794 0.05183 -0.02815 115 3S 2.08522 -0.17819 -0.44170 -1.29606 -0.18177 116 3PX 0.46420 -0.20665 -0.06418 -0.30954 0.15438 117 3PY -0.17685 0.17216 0.26265 0.47880 -0.26534 118 3PZ -1.35413 0.33043 0.34085 0.63401 -0.08137 119 4XX 0.06181 -0.09340 0.05607 0.08961 0.02750 120 4YY 0.00644 0.09526 -0.08859 -0.12896 0.08318 121 4ZZ -0.03646 0.01075 0.05458 0.00352 -0.12658 122 4XY 0.02842 -0.09482 -0.12427 0.02654 0.02731 123 4XZ 0.03811 -0.08377 -0.16825 -0.11317 0.08687 124 4YZ 0.02114 0.16546 0.00881 0.02592 0.02103 125 11 C 1S 0.02313 -0.00055 0.00814 -0.01856 0.00395 126 2S 0.23313 -0.09233 0.10281 -0.02218 0.02780 127 2PX 0.01446 -0.03950 -0.08591 0.05057 -0.01023 128 2PY -0.00977 -0.01924 0.12566 0.09448 -0.06233 129 2PZ 0.03792 0.10121 0.08794 -0.05173 -0.02810 130 3S -2.08524 -0.17895 -0.44297 1.29603 -0.18241 131 3PX -0.46443 -0.20694 -0.06427 0.30962 0.15436 132 3PY -0.17678 -0.17257 -0.26269 0.47875 0.26519 133 3PZ 1.35428 0.33089 0.34146 -0.63400 -0.08119 134 4XX -0.06193 -0.09333 0.05608 -0.08972 0.02752 135 4YY -0.00629 0.09519 -0.08862 0.12911 0.08310 136 4ZZ 0.03642 0.01075 0.05457 -0.00359 -0.12654 137 4XY 0.02838 0.09480 0.12423 0.02655 -0.02729 138 4XZ -0.03792 -0.08385 -0.16833 0.11300 0.08683 139 4YZ 0.02116 -0.16547 -0.00878 0.02584 -0.02108 140 12 C 1S -0.02969 -0.00780 -0.01409 0.00014 -0.00120 141 2S -0.49119 -0.38108 -0.11967 -0.18741 0.08862 142 2PX -0.06483 -0.11723 0.10728 0.03812 0.06732 143 2PY -0.11779 -0.14503 -0.01732 -0.06750 0.10981 144 2PZ 0.13187 0.15672 -0.05679 0.06589 0.02062 145 3S 1.23720 0.87753 0.62334 -0.33479 -0.11979 146 3PX -0.67221 0.28836 -0.13584 -0.22865 -0.36276 147 3PY 0.75725 0.94436 0.56917 -0.53525 -0.30319 148 3PZ 0.69050 -0.04930 0.28723 -0.69403 0.00474 149 4XX -0.12812 -0.01256 0.00669 -0.29621 0.04168 150 4YY -0.03014 0.04421 0.02550 0.16227 -0.07601 151 4ZZ 0.10923 -0.01981 -0.01643 0.14608 0.07395 152 4XY -0.09081 0.16804 -0.10856 -0.06693 -0.12181 153 4XZ -0.04332 -0.09480 0.09472 -0.16243 0.08260 154 4YZ 0.05094 -0.05787 0.17809 -0.40541 -0.12618 155 13 C 1S -0.11941 0.00970 0.00647 0.01894 -0.00253 156 2S -1.51814 0.23690 -0.00959 -0.03064 -0.15033 157 2PX 0.17286 0.03718 -0.06621 -0.00081 0.01746 158 2PY 0.05927 0.20206 -0.11776 -0.03576 -0.06357 159 2PZ -0.03799 -0.02757 0.04987 -0.13604 0.02517 160 3S 4.86324 -0.68056 -0.12330 -0.12207 0.38904 161 3PX -0.42877 0.14594 0.11808 0.61160 -0.03862 162 3PY 0.99699 -0.28142 0.03258 0.16175 0.02127 163 3PZ 0.13972 -0.18797 -0.19236 1.32485 0.13158 164 4XX 0.02553 0.05653 -0.14066 0.19511 -0.02345 165 4YY 0.03264 -0.16132 0.28465 -0.04716 0.08095 166 4ZZ -0.11571 0.08566 -0.14120 -0.12648 -0.03635 167 4XY 0.13685 0.36190 0.06099 0.00761 -0.13156 168 4XZ 0.16463 0.08249 0.21283 -0.21260 0.05617 169 4YZ 0.01510 -0.21417 0.06982 0.25402 -0.03431 170 14 H 1S 0.43943 0.06674 0.04346 0.16858 -0.10102 171 2S 0.20366 0.02887 -0.00371 0.32003 -0.01247 172 15 H 1S -0.08165 0.07597 0.05813 0.17933 0.02812 173 2S -0.14067 0.26685 0.14005 0.17153 -0.11307 174 16 H 1S 0.08191 0.07599 0.05818 -0.17925 0.02819 175 2S 0.14088 0.26695 0.14006 -0.17154 -0.11301 176 17 H 1S -0.37088 0.02245 -0.00466 0.34089 0.02851 177 2S -0.29021 0.01843 -0.03819 0.43364 -0.00642 178 18 H 1S -0.11271 -0.25243 -0.19340 0.13839 0.13860 179 2S -0.30659 -0.10056 -0.09245 0.21651 0.10186 180 19 H 1S 0.11279 -0.25233 -0.19339 -0.13847 0.13864 181 2S 0.30646 -0.10037 -0.09239 -0.21650 0.10189 182 20 H 1S 0.22992 -0.11864 -0.10835 -0.05012 0.28301 183 2S 0.50966 -0.31330 -0.03094 -0.18232 -0.07290 184 21 H 1S -0.23009 -0.11858 -0.10846 0.05031 0.28299 185 2S -0.51005 -0.31333 -0.03122 0.18234 -0.07299 186 22 H 1S -0.43953 0.06697 0.04333 -0.16859 -0.10094 187 2S -0.20375 0.02915 -0.00371 -0.32006 -0.01231 188 23 H 1S 0.37077 0.02246 -0.00450 -0.34074 0.02872 189 2S 0.29023 0.01861 -0.03799 -0.43364 -0.00616 136 137 138 139 140 V V V V V Eigenvalues -- 1.89051 1.90424 1.93703 1.97111 1.98520 1 1 C 1S -0.00001 -0.01574 0.00000 -0.00535 0.00002 2 2S -0.00006 -0.14251 0.00002 0.08554 -0.00001 3 2PX 0.00000 0.00062 0.00000 0.06925 -0.00008 4 2PY 0.03106 0.00003 -0.35133 0.00001 0.03413 5 2PZ 0.00000 -0.00915 0.00000 0.02611 -0.00001 6 3S 0.00019 0.49555 -0.00013 -0.22174 -0.00023 7 3PX 0.00004 -0.03391 -0.00003 -0.18264 0.00014 8 3PY 0.14619 -0.00005 0.26276 -0.00004 -0.07191 9 3PZ -0.00002 -0.16082 0.00003 0.12069 0.00003 10 4XX 0.00003 0.02383 -0.00002 -0.16802 0.00007 11 4YY -0.00005 -0.04629 0.00004 0.00759 0.00014 12 4ZZ 0.00002 0.02672 -0.00002 0.14064 -0.00019 13 4XY 0.05409 -0.00007 0.55422 -0.00004 -0.09339 14 4XZ -0.00001 0.03367 0.00001 0.09729 -0.00013 15 4YZ -0.06918 0.00005 -0.45064 0.00006 0.10983 16 2 C 1S -0.00348 0.00070 -0.00492 -0.00403 -0.01353 17 2S -0.07532 0.25203 0.11729 0.15250 -0.24572 18 2PX 0.01256 0.01383 -0.07997 0.03129 -0.04029 19 2PY 0.18463 -0.00986 -0.04699 -0.14472 0.01665 20 2PZ -0.01184 0.00930 0.05697 -0.04765 -0.03074 21 3S -0.41283 -0.23481 -0.03649 0.15389 0.15948 22 3PX -0.33827 0.07281 0.07319 0.11665 0.42684 23 3PY 0.94836 0.07303 0.17313 0.47554 0.66280 24 3PZ -0.26482 -0.16746 -0.02719 -0.25855 -0.14418 25 4XX 0.03670 -0.11239 -0.03643 -0.03024 0.05147 26 4YY -0.06211 -0.01231 0.08678 -0.14442 -0.02643 27 4ZZ 0.02050 0.10241 -0.01315 0.19487 -0.02007 28 4XY 0.26804 0.03939 -0.05306 0.05520 0.12643 29 4XZ -0.17929 0.05321 0.11664 -0.13495 -0.05975 30 4YZ -0.04248 -0.17479 -0.00062 -0.28979 0.05753 31 3 C 1S 0.00348 0.00070 0.00492 -0.00401 0.01354 32 2S 0.07556 0.25187 -0.11730 0.15276 0.24540 33 2PX -0.01257 0.01376 0.08000 0.03135 0.04042 34 2PY 0.18466 0.00978 -0.04699 0.14475 0.01647 35 2PZ 0.01187 0.00931 -0.05699 -0.04763 0.03076 36 3S 0.41264 -0.23471 0.03643 0.15406 -0.16037 37 3PX 0.33824 0.07291 -0.07322 0.11591 -0.42725 38 3PY 0.94822 -0.07360 0.17316 -0.47443 0.66394 39 3PZ 0.26472 -0.16782 0.02721 -0.25817 0.14463 40 4XX -0.03679 -0.11237 0.03643 -0.03032 -0.05132 41 4YY 0.06212 -0.01232 -0.08679 -0.14438 0.02657 42 4ZZ -0.02044 0.10243 0.01317 0.19492 0.01972 43 4XY 0.26803 -0.03956 -0.05306 -0.05504 0.12674 44 4XZ 0.17935 0.05316 -0.11668 -0.13487 0.05961 45 4YZ -0.04244 0.17477 -0.00060 0.28985 0.05692 46 4 H 1S -0.00003 -0.11096 0.00003 0.07164 0.00007 47 2S -0.00001 -0.09801 0.00000 -0.06344 0.00011 48 5 H 1S -0.00003 -0.02461 0.00002 -0.09208 0.00017 49 2S -0.00003 -0.01435 0.00000 -0.01811 -0.00002 50 6 O 1S -0.01893 -0.00807 -0.02563 -0.00949 0.00045 51 2S -0.03461 0.07613 0.16509 -0.07355 0.03135 52 2PX 0.00785 0.02307 -0.19906 -0.00815 0.03786 53 2PY 0.21118 0.02332 0.23275 -0.02868 0.02751 54 2PZ 0.05691 -0.04403 0.16137 -0.01304 -0.00357 55 3S 0.43442 -0.03198 0.04659 0.33573 -0.08588 56 3PX 0.04884 0.11764 0.25673 0.04660 0.01737 57 3PY -0.30361 -0.02331 -0.21481 0.22823 -0.15575 58 3PZ -0.18532 0.02067 -0.19889 0.04566 -0.03223 59 4XX 0.08909 -0.05328 0.07997 0.00598 0.02554 60 4YY -0.44914 0.01505 -0.18457 -0.01284 -0.09236 61 4ZZ 0.25662 0.04349 0.08517 -0.05362 0.05795 62 4XY -0.25096 0.05013 0.17939 0.03894 -0.10182 63 4XZ -0.17803 0.05475 0.08291 0.05669 -0.07654 64 4YZ 0.11418 0.04833 -0.14702 -0.04450 0.08081 65 7 O 1S 0.01892 -0.00808 0.02563 -0.00949 -0.00043 66 2S 0.03469 0.07613 -0.16518 -0.07361 -0.03177 67 2PX -0.00783 0.02301 0.19905 -0.00817 -0.03800 68 2PY 0.21117 -0.02347 0.23277 0.02875 0.02760 69 2PZ -0.05693 -0.04397 -0.16136 -0.01302 0.00371 70 3S -0.43453 -0.03181 -0.04637 0.33600 0.08631 71 3PX -0.04881 0.11774 -0.25671 0.04658 -0.01726 72 3PY -0.30361 0.02351 -0.21488 -0.22850 -0.15561 73 3PZ 0.18535 0.02053 0.19888 0.04565 0.03195 74 4XX -0.08908 -0.05323 -0.07998 0.00592 -0.02555 75 4YY 0.44916 0.01478 0.18455 -0.01271 0.09223 76 4ZZ -0.25662 0.04366 -0.08519 -0.05369 -0.05790 77 4XY -0.25100 -0.05002 0.17941 -0.03908 -0.10173 78 4XZ 0.17807 0.05466 -0.08292 0.05675 0.07622 79 4YZ 0.11422 -0.04835 -0.14700 0.04461 0.08079 80 8 C 1S -0.00961 -0.02638 -0.00216 0.00670 0.00624 81 2S -0.18995 0.13353 -0.08221 -0.13182 0.09622 82 2PX 0.06409 -0.01606 0.01351 -0.01048 -0.03495 83 2PY 0.02047 -0.11059 -0.03157 0.10285 -0.10360 84 2PZ -0.00782 -0.00981 -0.01195 0.01932 -0.01868 85 3S 0.43447 0.25951 0.31082 0.07480 -0.26564 86 3PX -0.40967 0.01806 -0.05352 0.13390 0.29558 87 3PY -0.12558 0.29053 0.12265 -0.11595 0.70659 88 3PZ -0.23587 -0.10297 0.09640 0.17328 0.28255 89 4XX 0.01404 0.19048 0.01156 -0.09968 0.00951 90 4YY -0.01093 -0.34646 -0.00060 0.23055 0.01923 91 4ZZ 0.00399 0.16542 -0.01140 -0.12177 -0.05321 92 4XY 0.10566 0.00950 -0.06112 0.10935 -0.23995 93 4XZ -0.05509 0.22567 0.00638 0.05970 0.14106 94 4YZ 0.01200 -0.17993 0.03136 0.15586 0.12785 95 9 C 1S -0.00551 -0.00197 0.00839 0.00256 0.03293 96 2S -0.08164 0.11462 0.05064 0.27272 0.52030 97 2PX -0.04035 0.02905 0.01704 -0.01377 -0.00718 98 2PY 0.08814 -0.01551 -0.02841 -0.12662 -0.12696 99 2PZ -0.01137 0.05066 -0.00609 0.12307 -0.05438 100 3S 0.14613 0.07994 -0.38949 -0.42134 -1.68944 101 3PX 0.10206 -0.11237 -0.12856 -0.00629 0.09499 102 3PY -0.20525 -0.23544 0.07061 0.07186 -0.29714 103 3PZ 0.24461 0.21151 0.09588 -0.25874 0.09175 104 4XX 0.00314 0.13788 0.04604 -0.02532 0.08064 105 4YY 0.15917 0.01404 -0.10204 0.03196 -0.41071 106 4ZZ -0.15405 -0.09288 0.05845 0.04173 0.27220 107 4XY -0.02635 0.03309 -0.00647 0.17044 0.14395 108 4XZ -0.02964 0.23847 -0.03451 0.04939 -0.06344 109 4YZ 0.00673 0.00933 0.04581 0.27085 0.15013 110 10 C 1S 0.00031 0.00748 -0.00069 -0.00313 -0.00181 111 2S 0.01067 0.26885 0.03615 -0.15766 -0.01266 112 2PX 0.01740 -0.00398 -0.00685 0.02026 -0.00948 113 2PY 0.06900 -0.06848 -0.05581 0.12065 -0.20187 114 2PZ -0.01006 -0.04636 -0.00113 0.00866 0.04273 115 3S -0.22008 -0.46243 0.02359 0.36836 0.05140 116 3PX -0.11769 -0.10744 0.15329 -0.04155 0.21007 117 3PY -0.07609 0.04161 -0.05997 -0.08907 0.44129 118 3PZ 0.09572 0.23133 -0.16583 -0.01602 -0.57817 119 4XX -0.05509 0.19073 -0.00219 0.01236 0.07493 120 4YY -0.00536 -0.18457 0.02677 0.19348 0.05109 121 4ZZ 0.08179 0.06944 -0.02609 -0.20002 -0.14477 122 4XY -0.05967 -0.10855 -0.00278 -0.05780 0.08908 123 4XZ 0.05568 0.19278 0.02372 0.04212 0.08970 124 4YZ 0.05773 0.12001 -0.03365 0.21505 -0.16174 125 11 C 1S -0.00030 0.00748 0.00069 -0.00313 0.00182 126 2S -0.01054 0.26893 -0.03607 -0.15749 0.01298 127 2PX -0.01740 -0.00393 0.00684 0.02029 0.00941 128 2PY 0.06904 0.06850 -0.05578 -0.12085 -0.20173 129 2PZ 0.01004 -0.04640 0.00113 0.00855 -0.04273 130 3S 0.21990 -0.46246 -0.02369 0.36788 -0.05224 131 3PX 0.11761 -0.10754 -0.15333 -0.04189 -0.20992 132 3PY -0.07620 -0.04166 -0.06000 0.08941 0.44132 133 3PZ -0.09555 0.23136 0.16592 -0.01510 0.57833 134 4XX 0.05519 0.19067 0.00225 0.01229 -0.07479 135 4YY 0.00529 -0.18454 -0.02683 0.19343 -0.05137 136 4ZZ -0.08178 0.06949 0.02610 -0.19986 0.14494 137 4XY -0.05961 0.10857 -0.00274 0.05796 0.08908 138 4XZ -0.05557 0.19284 -0.02370 0.04203 -0.08982 139 4YZ 0.05761 -0.12001 -0.03368 -0.21522 -0.16151 140 12 C 1S 0.00551 -0.00197 -0.00839 0.00252 -0.03296 141 2S 0.08167 0.11453 -0.05061 0.27203 -0.52070 142 2PX 0.04034 0.02903 -0.01704 -0.01380 0.00726 143 2PY 0.08813 0.01543 -0.02841 0.12646 -0.12705 144 2PZ 0.01145 0.05070 0.00611 0.12317 0.05428 145 3S -0.14602 0.07989 0.38955 -0.41917 1.69060 146 3PX -0.10203 -0.11230 0.12856 -0.00629 -0.09539 147 3PY -0.20499 0.23561 0.07068 -0.07214 -0.29701 148 3PZ -0.24460 0.21133 -0.09585 -0.25889 -0.09155 149 4XX -0.00302 0.13776 -0.04604 -0.02536 -0.08071 150 4YY -0.15916 0.01418 0.10207 0.03236 0.41070 151 4ZZ 0.15397 -0.09287 -0.05848 0.04142 -0.27217 152 4XY -0.02636 -0.03308 -0.00646 -0.17015 0.14406 153 4XZ 0.02976 0.23837 0.03458 0.04940 0.06359 154 4YZ 0.00675 -0.00953 0.04580 -0.27073 0.15028 155 13 C 1S 0.00960 -0.02637 0.00215 0.00670 -0.00626 156 2S 0.19005 0.13347 0.08226 -0.13213 -0.09594 157 2PX -0.06408 -0.01603 -0.01352 -0.01035 0.03496 158 2PY 0.02056 0.11058 -0.03154 -0.10296 -0.10344 159 2PZ 0.00781 -0.00993 0.01196 0.01932 0.01874 160 3S -0.43446 0.25930 -0.31080 0.07534 0.26557 161 3PX 0.40966 0.01820 0.05357 0.13325 -0.29548 162 3PY -0.12571 -0.29053 0.12257 0.11692 0.70629 163 3PZ 0.23581 -0.10235 -0.09644 0.17290 -0.28282 164 4XX -0.01394 0.19049 -0.01151 -0.09969 -0.00926 165 4YY 0.01073 -0.34642 0.00052 0.23045 -0.01962 166 4ZZ -0.00389 0.16538 0.01142 -0.12161 0.05333 167 4XY 0.10575 -0.00951 -0.06114 -0.10967 -0.24008 168 4XZ 0.05522 0.22552 -0.00630 0.05947 -0.14085 169 4YZ 0.01207 0.18008 0.03139 -0.15589 0.12791 170 14 H 1S 0.03971 -0.20384 -0.02114 -0.07865 -0.08833 171 2S 0.11520 0.02214 -0.04762 -0.06933 -0.22797 172 15 H 1S -0.09028 0.01119 0.10163 0.09041 0.59762 173 2S 0.10356 0.10286 -0.02381 -0.00301 0.13160 174 16 H 1S 0.09031 0.01114 -0.10164 0.08975 -0.59780 175 2S -0.10345 0.10295 0.02384 -0.00317 -0.13165 176 17 H 1S 0.11441 -0.26858 -0.00560 0.16566 -0.12229 177 2S 0.05129 -0.02320 0.03376 0.00791 0.03149 178 18 H 1S 0.04689 -0.06445 -0.09347 -0.09440 -0.23736 179 2S -0.01061 -0.00729 -0.05306 -0.00724 -0.03963 180 19 H 1S -0.04698 -0.06445 0.09342 -0.09414 0.23744 181 2S 0.01059 -0.00726 0.05305 -0.00711 0.03969 182 20 H 1S 0.30663 -0.15521 0.00009 -0.37384 0.21758 183 2S 0.23944 0.01141 0.04304 -0.15605 0.20573 184 21 H 1S -0.30669 -0.15498 -0.00010 -0.37414 -0.21673 185 2S -0.23945 0.01172 -0.04300 -0.15642 -0.20532 186 22 H 1S -0.03981 -0.20387 0.02107 -0.07850 0.08812 187 2S -0.11516 0.02205 0.04762 -0.06900 0.22804 188 23 H 1S -0.11457 -0.26873 0.00554 0.16582 0.12212 189 2S -0.05131 -0.02344 -0.03375 0.00791 -0.03146 141 142 143 144 145 V V V V V Eigenvalues -- 1.99431 2.01701 2.02782 2.02907 2.07053 1 1 C 1S -0.03454 0.01468 -0.05084 0.00008 -0.02308 2 2S -0.13506 0.10410 -0.09121 0.00001 -0.08909 3 2PX 0.05075 -0.07517 0.11918 -0.00019 0.01956 4 2PY -0.00001 -0.00006 -0.00012 -0.06441 0.00000 5 2PZ -0.00094 -0.03326 -0.14993 0.00032 0.00124 6 3S 0.75024 -0.65990 1.60648 -0.00232 0.54205 7 3PX -0.12717 -0.70967 -0.08380 0.00099 0.44195 8 3PY -0.00002 0.00005 0.00007 0.03051 -0.00001 9 3PZ -0.36954 -0.53846 -0.32850 0.00116 0.24985 10 4XX 0.14536 0.32247 0.15173 -0.00060 -0.11786 11 4YY -0.27920 -0.03757 -0.11973 0.00029 -0.08535 12 4ZZ 0.12596 -0.28993 0.01056 0.00024 0.19565 13 4XY -0.00001 0.00011 0.00020 0.10091 0.00000 14 4XZ 0.10464 0.03868 0.28395 -0.00062 0.05888 15 4YZ 0.00002 -0.00002 -0.00005 -0.02507 -0.00001 16 2 C 1S -0.01174 0.00924 0.00854 0.00577 0.00510 17 2S 0.15401 0.12491 0.29956 0.18163 0.19555 18 2PX -0.15851 0.04958 0.04412 0.02134 -0.02185 19 2PY -0.04551 0.06711 -0.26898 0.00310 -0.05638 20 2PZ 0.04244 -0.00991 0.06926 0.07006 0.03428 21 3S 0.66114 -0.57161 -0.21554 -0.95116 -0.15031 22 3PX 0.31783 -0.13622 -0.18505 0.59880 0.12880 23 3PY 0.65497 -0.22103 0.24074 0.41184 0.18671 24 3PZ -0.25707 -0.23934 0.02061 -0.84718 -0.27748 25 4XX -0.08055 -0.06960 0.33076 0.02850 -0.04013 26 4YY 0.00997 0.18902 -0.46444 0.00498 -0.03205 27 4ZZ 0.07751 -0.19472 0.17638 -0.09377 0.03630 28 4XY 0.19391 -0.05159 -0.11419 0.02865 0.02223 29 4XZ 0.22315 -0.15233 -0.04387 -0.15180 -0.12969 30 4YZ -0.25998 -0.06070 0.18455 0.05301 -0.08909 31 3 C 1S -0.01174 0.00923 0.00852 -0.00582 0.00509 32 2S 0.15417 0.12453 0.29884 -0.18307 0.19559 33 2PX -0.15846 0.04955 0.04404 -0.02160 -0.02185 34 2PY 0.04553 -0.06709 0.26898 0.00218 0.05639 35 2PZ 0.04246 -0.01006 0.06899 -0.07028 0.03429 36 3S 0.66166 -0.56993 -0.21198 0.95300 -0.15052 37 3PX 0.31723 -0.13733 -0.18724 -0.59780 0.12898 38 3PY -0.65389 0.22167 -0.23928 0.41248 -0.18680 39 3PZ -0.25676 -0.23781 0.02376 0.84764 -0.27766 40 4XX -0.08062 -0.06961 0.33068 -0.02964 -0.04012 41 4YY 0.01000 0.18900 -0.46447 -0.00357 -0.03204 42 4ZZ 0.07755 -0.19459 0.17672 0.09347 0.03626 43 4XY -0.19378 0.05164 0.11429 0.02815 -0.02225 44 4XZ 0.22321 -0.15212 -0.04331 0.15230 -0.12974 45 4YZ 0.26006 0.06080 -0.18439 0.05346 0.08906 46 4 H 1S -0.28731 -0.33715 -0.45602 0.00123 0.07941 47 2S -0.18197 -0.17722 -0.18595 0.00057 0.12473 48 5 H 1S -0.12661 0.47006 -0.16790 -0.00015 -0.34513 49 2S 0.10052 0.25227 -0.04958 -0.00015 -0.05259 50 6 O 1S -0.01185 -0.01224 0.02767 0.00528 -0.00093 51 2S 0.43063 -0.26228 0.26881 0.20057 0.12723 52 2PX 0.12025 -0.09733 -0.23829 -0.01379 0.02280 53 2PY 0.08122 -0.03012 0.05105 0.07758 0.01142 54 2PZ -0.11665 -0.08470 0.10856 -0.04915 0.07611 55 3S -0.69158 0.78067 -1.00204 -0.75339 -0.19598 56 3PX -0.10923 0.29517 0.41188 -0.12919 -0.03454 57 3PY -0.04429 0.19634 -0.38988 -0.20122 -0.03369 58 3PZ 0.22955 0.28904 -0.14954 0.15286 -0.21672 59 4XX -0.03191 -0.09300 0.01471 0.05456 -0.01094 60 4YY 0.13197 -0.12581 0.05347 0.01923 0.06620 61 4ZZ 0.02956 0.08263 0.10284 0.02773 -0.02845 62 4XY 0.10754 0.18774 0.21073 -0.01054 -0.00022 63 4XZ 0.18647 0.02593 -0.02193 0.06287 -0.02965 64 4YZ 0.05490 0.25416 -0.04977 0.01279 -0.12296 65 7 O 1S -0.01185 -0.01225 0.02765 -0.00536 -0.00093 66 2S 0.43053 -0.26262 0.26807 -0.20112 0.12730 67 2PX 0.12024 -0.09727 -0.23822 0.01489 0.02282 68 2PY -0.08115 0.03026 -0.05077 0.07772 -0.01143 69 2PZ -0.11667 -0.08463 0.10874 0.04893 0.07609 70 3S -0.69127 0.78205 -0.99924 0.75563 -0.19619 71 3PX -0.10924 0.29538 0.41235 0.12702 -0.03460 72 3PY 0.04401 -0.19671 0.38915 -0.20224 0.03373 73 3PZ 0.22959 0.28875 -0.15009 -0.15299 -0.21668 74 4XX -0.03196 -0.09312 0.01451 -0.05448 -0.01094 75 4YY 0.13209 -0.12581 0.05338 -0.01918 0.06620 76 4ZZ 0.02947 0.08258 0.10275 -0.02823 -0.02843 77 4XY -0.10764 -0.18773 -0.21074 -0.00932 0.00022 78 4XZ 0.18653 0.02582 -0.02217 -0.06291 -0.02965 79 4YZ -0.05482 -0.25414 0.04981 0.01312 0.12296 80 8 C 1S 0.00949 0.01247 -0.00621 -0.01276 -0.00686 81 2S -0.08157 -0.02523 -0.13354 0.43041 0.32511 82 2PX -0.00398 0.05952 0.05561 -0.22495 -0.02672 83 2PY 0.01078 -0.01237 0.02059 0.01869 -0.12092 84 2PZ -0.03043 -0.01142 -0.00925 0.09474 0.08809 85 3S 0.08497 -0.39095 0.14829 -0.00271 -0.11331 86 3PX -0.13870 0.17789 -0.21551 0.61574 0.30841 87 3PY 0.00479 -0.01034 -0.04054 0.06129 0.25571 88 3PZ -0.01382 0.06581 -0.01084 0.42171 0.05456 89 4XX -0.03183 0.09679 0.04936 -0.02765 0.15286 90 4YY 0.09119 0.06072 -0.01761 0.10612 -0.22044 91 4ZZ -0.05025 -0.13465 -0.03594 -0.11793 0.04213 92 4XY -0.12135 -0.00918 -0.04616 -0.13290 0.18716 93 4XZ -0.20098 0.01504 -0.05009 0.27441 0.20246 94 4YZ -0.03233 0.20622 -0.02819 -0.26685 0.24689 95 9 C 1S 0.02092 -0.01560 0.00066 -0.01099 -0.00303 96 2S -0.00794 -0.44140 -0.06020 0.21258 -0.33637 97 2PX -0.02885 -0.01297 -0.03138 0.15815 0.15077 98 2PY 0.08392 0.07228 0.01296 -0.06014 0.11781 99 2PZ -0.06384 0.04913 0.01806 -0.13489 -0.18022 100 3S -0.55289 1.12435 0.04650 -0.70469 0.28039 101 3PX 0.22153 -0.13625 -0.02167 -0.56011 -0.33051 102 3PY -0.05574 -0.56598 0.02301 0.68131 -0.13601 103 3PZ 0.22544 -0.11479 0.05930 0.02940 0.04896 104 4XX 0.02576 0.07948 0.03533 -0.21730 -0.23574 105 4YY -0.00070 -0.09163 0.01480 0.13856 0.01400 106 4ZZ -0.03546 0.04348 -0.03221 0.04525 0.19234 107 4XY -0.03318 0.10618 0.02850 0.31353 0.14781 108 4XZ -0.16111 -0.01327 -0.04856 0.11538 -0.00308 109 4YZ -0.06072 0.10163 0.01771 -0.13303 0.00609 110 10 C 1S -0.00880 0.01723 0.00376 -0.01279 -0.00985 111 2S -0.11831 0.06599 0.08156 -0.56858 -0.21889 112 2PX 0.04112 0.06272 0.01976 -0.05487 -0.02110 113 2PY -0.02803 -0.08306 -0.03224 0.09079 -0.02167 114 2PZ 0.00685 -0.02301 -0.01087 0.17293 0.06341 115 3S 0.24534 -0.52505 -0.16439 1.98343 0.04903 116 3PX -0.05162 -0.10451 -0.00408 0.39520 0.17955 117 3PY 0.06080 0.03349 -0.02975 -0.86899 -0.03683 118 3PZ -0.19151 0.23320 0.00114 -0.94023 -0.31405 119 4XX -0.07153 0.29047 0.08318 0.01762 -0.12728 120 4YY -0.05800 -0.10179 -0.07662 -0.11554 -0.05731 121 4ZZ 0.11239 -0.10117 0.00675 0.11448 0.17798 122 4XY 0.09968 0.13890 0.06253 0.05564 0.09692 123 4XZ 0.05228 0.12089 0.06468 -0.06248 -0.08470 124 4YZ -0.12755 -0.12905 -0.01081 0.09963 -0.30199 125 11 C 1S -0.00880 0.01725 0.00381 0.01275 -0.00985 126 2S -0.11833 0.06700 0.08371 0.56828 -0.21889 127 2PX 0.04113 0.06285 0.01997 0.05469 -0.02112 128 2PY 0.02777 0.08328 0.03260 0.09056 0.02172 129 2PZ 0.00679 -0.02332 -0.01154 -0.17289 0.06344 130 3S 0.24563 -0.52878 -0.17174 -1.98199 0.04897 131 3PX -0.05177 -0.10533 -0.00550 -0.39503 0.17967 132 3PY -0.06012 -0.03524 0.02642 -0.86897 0.03682 133 3PZ -0.19098 0.23497 0.00453 0.93981 -0.31427 134 4XX -0.07160 0.29045 0.08312 -0.01847 -0.12733 135 4YY -0.05804 -0.10152 -0.07615 0.11590 -0.05727 136 4ZZ 0.11253 -0.10145 0.00629 -0.11421 0.17796 137 4XY -0.09958 -0.13882 -0.06234 0.05610 -0.09697 138 4XZ 0.05216 0.12107 0.06495 0.06206 -0.08458 139 4YZ 0.12736 0.12929 0.01118 0.09946 0.30206 140 12 C 1S 0.02089 -0.01558 0.00071 0.01103 -0.00303 141 2S -0.00845 -0.44179 -0.06093 -0.21161 -0.33626 142 2PX -0.02885 -0.01328 -0.03197 -0.15801 0.15081 143 2PY -0.08405 -0.07237 -0.01316 -0.06001 -0.11778 144 2PZ -0.06380 0.04940 0.01856 0.13468 -0.18026 145 3S -0.55121 1.12562 0.04890 0.70229 0.28015 146 3PX 0.22142 -0.13507 -0.01954 0.56047 -0.33058 147 3PY 0.05515 0.56749 -0.02050 0.68026 0.13605 148 3PZ 0.22537 -0.11492 0.05910 -0.02929 0.04909 149 4XX 0.02568 0.07990 0.03616 0.21707 -0.23569 150 4YY -0.00021 -0.09201 0.01426 -0.13851 0.01382 151 4ZZ -0.03581 0.04347 -0.03237 -0.04522 0.19243 152 4XY 0.03334 -0.10564 -0.02734 0.31386 -0.14784 153 4XZ -0.16101 -0.01351 -0.04898 -0.11520 -0.00305 154 4YZ 0.06091 -0.10190 -0.01826 -0.13265 -0.00605 155 13 C 1S 0.00948 0.01249 -0.00615 0.01276 -0.00686 156 2S -0.08163 -0.02606 -0.13512 -0.42992 0.32522 157 2PX -0.00396 0.05997 0.05643 0.22465 -0.02675 158 2PY -0.01092 0.01243 -0.02052 0.01872 0.12095 159 2PZ -0.03038 -0.01161 -0.00960 -0.09467 0.08810 160 3S 0.08531 -0.39103 0.14819 0.00303 -0.11355 161 3PX -0.13911 0.17672 -0.21768 -0.61529 0.30831 162 3PY -0.00393 0.01040 0.04068 0.06101 -0.25596 163 3PZ -0.01425 0.06506 -0.01238 -0.42174 0.05454 164 4XX -0.03181 0.09683 0.04948 0.02747 0.15281 165 4YY 0.09118 0.06047 -0.01800 -0.10630 -0.22054 166 4ZZ -0.05023 -0.13437 -0.03551 0.11827 0.04228 167 4XY 0.12100 0.00901 0.04565 -0.13315 -0.18711 168 4XZ -0.20117 0.01460 -0.05113 -0.27435 0.20261 169 4YZ 0.03244 -0.20678 0.02721 -0.26654 -0.24686 170 14 H 1S 0.17285 -0.07615 0.03779 -0.16349 -0.31939 171 2S -0.02200 0.00227 0.07053 -0.17665 -0.01285 172 15 H 1S 0.07709 0.07888 -0.00332 -0.16550 0.00176 173 2S 0.06459 0.09439 -0.04017 -0.16757 -0.05071 174 16 H 1S 0.07637 0.07935 -0.00267 0.16532 0.00192 175 2S 0.06437 0.09476 -0.03956 0.16757 -0.05074 176 17 H 1S 0.02067 0.21942 -0.03869 -0.05010 0.11528 177 2S -0.03168 0.02226 0.02408 -0.18051 -0.00348 178 18 H 1S 0.09335 0.19074 0.06305 0.02318 0.16456 179 2S -0.03482 -0.08142 0.02349 -0.31811 0.09423 180 19 H 1S 0.09362 0.19066 0.06293 -0.02367 0.16444 181 2S -0.03484 -0.08076 0.02466 0.31818 0.09417 182 20 H 1S -0.40953 -0.00575 0.24181 0.12144 -0.15240 183 2S -0.29698 0.10323 -0.10489 0.27478 -0.09828 184 21 H 1S -0.40979 -0.00596 0.24139 -0.12219 -0.15235 185 2S -0.29724 0.10275 -0.10591 -0.27455 -0.09826 186 22 H 1S 0.17299 -0.07584 0.03839 0.16347 -0.31939 187 2S -0.02172 0.00260 0.07112 0.17638 -0.01281 188 23 H 1S 0.02084 0.21951 -0.03854 0.04991 0.11530 189 2S -0.03175 0.02260 0.02478 0.18038 -0.00341 146 147 148 149 150 V V V V V Eigenvalues -- 2.09494 2.12024 2.15210 2.17239 2.19874 1 1 C 1S -0.00749 -0.00347 0.01160 0.00000 0.00000 2 2S -0.04826 -0.28185 0.48246 -0.00004 0.00005 3 2PX -0.02539 -0.07682 0.07817 -0.00001 0.00002 4 2PY 0.00000 0.00002 -0.00001 0.05719 0.01051 5 2PZ 0.00716 0.03050 -0.05321 0.00001 0.00000 6 3S 0.21768 0.50214 -0.63139 0.00004 -0.00014 7 3PX 0.57763 0.77476 -0.44575 0.00009 -0.00015 8 3PY -0.00002 -0.00003 -0.00001 -0.08345 0.01247 9 3PZ 0.66295 0.46157 0.47073 0.00005 -0.00011 10 4XX -0.22455 -0.19240 0.20063 0.00002 0.00000 11 4YY -0.02413 0.11702 -0.30158 0.00000 -0.00004 12 4ZZ 0.26205 0.12078 0.08904 -0.00001 0.00003 13 4XY -0.00002 0.00001 -0.00001 0.06441 0.26326 14 4XZ 0.14687 -0.07471 0.62938 -0.00001 -0.00002 15 4YZ -0.00002 0.00005 -0.00001 0.18920 0.31061 16 2 C 1S 0.01666 0.00292 -0.03115 -0.01137 0.02913 17 2S 0.25308 -0.01311 -0.58022 -0.24550 0.73109 18 2PX 0.08381 -0.00372 -0.00617 -0.19958 -0.01050 19 2PY 0.01762 0.02462 0.23568 -0.01216 0.00170 20 2PZ -0.01563 -0.01791 -0.09604 0.02571 0.12577 21 3S -0.67865 -0.13138 0.64169 0.81960 -2.30132 22 3PX -0.24810 0.02332 -0.30590 0.60753 0.13409 23 3PY -0.15372 -0.12998 -0.47790 0.37113 0.65477 24 3PZ -0.13723 0.10655 0.40213 0.14470 -0.77854 25 4XX -0.11864 -0.07025 0.12951 -0.02846 -0.23181 26 4YY 0.05721 -0.02723 0.22384 0.00747 0.02915 27 4ZZ 0.01707 0.11058 -0.37269 0.11185 0.13283 28 4XY -0.01706 -0.00775 -0.03208 0.12931 0.07829 29 4XZ -0.23299 0.06136 -0.07775 0.35616 0.04313 30 4YZ -0.03939 0.01598 -0.05234 0.13049 0.13744 31 3 C 1S 0.01666 0.00292 -0.03115 0.01137 -0.02913 32 2S 0.25302 -0.01317 -0.58028 0.24552 -0.73101 33 2PX 0.08379 -0.00368 -0.00617 0.19958 0.01052 34 2PY -0.01762 -0.02463 -0.23569 -0.01216 0.00176 35 2PZ -0.01563 -0.01794 -0.09608 -0.02571 -0.12575 36 3S -0.67831 -0.13147 0.64183 -0.81969 2.30138 37 3PX -0.24808 0.02325 -0.30607 -0.60753 -0.13408 38 3PY 0.15380 0.12995 0.47800 0.37117 0.65457 39 3PZ -0.13718 0.10649 0.40237 -0.14472 0.77847 40 4XX -0.11862 -0.07018 0.12953 0.02852 0.23177 41 4YY 0.05722 -0.02724 0.22383 -0.00746 -0.02918 42 4ZZ 0.01707 0.11050 -0.37270 -0.11192 -0.13279 43 4XY 0.01705 0.00779 0.03211 0.12933 0.07826 44 4XZ -0.23294 0.06121 -0.07772 -0.35611 -0.04315 45 4YZ 0.03937 -0.01594 0.05241 0.13053 0.13743 46 4 H 1S 0.21980 0.27943 -0.30648 0.00002 -0.00002 47 2S 0.28184 0.26298 0.09247 0.00004 -0.00006 48 5 H 1S -0.45781 -0.28996 -0.21983 -0.00001 0.00005 49 2S -0.18407 -0.22758 0.00031 -0.00003 0.00006 50 6 O 1S -0.00359 0.00386 -0.00877 0.00859 0.01349 51 2S -0.04957 0.04740 0.24245 -0.29959 0.03135 52 2PX -0.03495 0.07013 -0.06832 -0.14765 -0.06992 53 2PY 0.01815 -0.01847 0.13375 -0.07895 -0.04103 54 2PZ 0.09023 0.04337 0.06241 0.04415 0.01333 55 3S 0.13989 -0.24069 -0.35162 0.39264 -0.58037 56 3PX 0.04506 -0.14048 -0.12476 0.33729 -0.08152 57 3PY -0.04481 -0.08602 -0.17909 0.07182 -0.04979 58 3PZ -0.26192 -0.25556 0.05419 -0.03177 0.11000 59 4XX 0.10539 0.06287 0.25655 0.03226 -0.04912 60 4YY 0.00547 0.06044 -0.00030 -0.08889 0.06155 61 4ZZ -0.15740 -0.09847 -0.22758 -0.00977 0.03968 62 4XY -0.10807 -0.15285 -0.04600 0.03865 0.20143 63 4XZ 0.00844 -0.04052 0.10716 -0.12202 -0.17756 64 4YZ -0.15725 -0.12240 -0.07268 0.07723 0.18641 65 7 O 1S -0.00359 0.00385 -0.00877 -0.00859 -0.01349 66 2S -0.04965 0.04748 0.24241 0.29958 -0.03141 67 2PX -0.03498 0.07016 -0.06831 0.14766 0.06990 68 2PY -0.01815 0.01841 -0.13374 -0.07895 -0.04103 69 2PZ 0.09023 0.04335 0.06240 -0.04416 -0.01336 70 3S 0.14007 -0.24075 -0.35146 -0.39264 0.58058 71 3PX 0.04515 -0.14052 -0.12473 -0.33731 0.08157 72 3PY 0.04478 0.08611 0.17905 0.07182 -0.04988 73 3PZ -0.26193 -0.25554 0.05418 0.03175 -0.10991 74 4XX 0.10539 0.06287 0.25655 -0.03214 0.04904 75 4YY 0.00543 0.06041 -0.00033 0.08888 -0.06161 76 4ZZ -0.15738 -0.09843 -0.22757 0.00965 -0.03956 77 4XY 0.10806 0.15291 0.04602 0.03870 0.20135 78 4XZ 0.00845 -0.04042 0.10715 0.12206 0.17755 79 4YZ 0.15726 0.12245 0.07270 0.07724 0.18638 80 8 C 1S 0.02578 -0.00245 -0.00951 0.00218 -0.01357 81 2S -0.10157 -0.21534 0.04025 0.12325 -0.18869 82 2PX 0.10592 0.03938 -0.05112 -0.03493 0.01062 83 2PY 0.00199 0.03630 0.00767 -0.05626 0.04298 84 2PZ -0.06901 -0.00635 0.00076 0.01085 0.02842 85 3S -0.57735 0.20794 0.11490 -0.10436 0.80674 86 3PX -0.00838 -0.03033 0.04969 -0.02985 0.04798 87 3PY -0.00807 -0.06465 -0.03894 0.18961 -0.28820 88 3PZ -0.39613 0.35259 0.15500 0.05366 -0.04836 89 4XX -0.08641 0.38148 0.00171 0.06846 -0.07189 90 4YY 0.14938 0.04971 -0.02950 0.08389 -0.02329 91 4ZZ 0.01792 -0.41988 -0.01440 -0.17988 0.13206 92 4XY -0.18630 0.03275 0.05191 -0.19993 0.12568 93 4XZ 0.06124 -0.13728 -0.00237 -0.07005 0.20550 94 4YZ -0.14079 0.22330 0.02151 -0.08779 0.13758 95 9 C 1S -0.02959 0.00279 -0.00057 0.02481 -0.01609 96 2S -0.59069 -0.11483 0.22951 0.22406 0.11643 97 2PX 0.03607 -0.08809 -0.03206 -0.04289 0.01563 98 2PY 0.05598 0.04289 -0.06126 0.06224 -0.10269 99 2PZ 0.01371 0.12552 0.03428 -0.04554 0.02960 100 3S 1.82814 0.31174 -0.25274 -0.97312 0.02620 101 3PX -0.00364 -0.12683 0.00704 0.28237 -0.38829 102 3PY -1.02151 -0.06616 0.32904 -0.07801 0.40173 103 3PZ 0.27174 0.05350 -0.09864 0.34641 -0.31513 104 4XX 0.27813 0.12733 -0.09881 -0.03612 0.02303 105 4YY -0.29905 0.01087 0.08887 0.10798 0.12315 106 4ZZ 0.09482 -0.13349 -0.04494 -0.08455 -0.14174 107 4XY -0.07418 -0.03869 -0.05392 0.02071 0.15215 108 4XZ 0.06939 -0.05248 0.02029 -0.26254 0.09311 109 4YZ -0.11418 -0.04470 0.00664 -0.20697 0.23809 110 10 C 1S 0.02592 0.01820 0.00519 -0.00457 -0.00504 111 2S 0.13256 0.54362 0.15288 -0.26820 -0.03365 112 2PX -0.03260 -0.00706 -0.00881 0.00484 0.04911 113 2PY -0.06692 -0.19034 -0.02303 0.03884 0.02237 114 2PZ 0.01082 -0.05203 -0.03009 0.12394 -0.08651 115 3S -1.17880 -0.63543 0.05935 0.50974 0.70273 116 3PX -0.12365 -0.03346 0.02068 -0.01362 0.18653 117 3PY -0.08436 0.24257 0.06890 0.07484 -0.33829 118 3PZ 0.45362 0.37827 0.07917 -0.11203 -0.07113 119 4XX 0.06179 0.23592 0.06835 0.04933 0.23679 120 4YY 0.06331 -0.29391 -0.04366 -0.09299 0.05008 121 4ZZ -0.11294 0.08116 -0.01366 0.00799 -0.20428 122 4XY 0.05284 0.00710 -0.07790 -0.20257 -0.16212 123 4XZ 0.27123 -0.03289 -0.08574 -0.24434 0.04711 124 4YZ -0.16804 0.11637 0.10819 -0.09787 0.02814 125 11 C 1S 0.02592 0.01820 0.00520 0.00458 0.00503 126 2S 0.13250 0.54359 0.15299 0.26833 0.03328 127 2PX -0.03261 -0.00708 -0.00881 -0.00485 -0.04910 128 2PY 0.06690 0.19030 0.02303 0.03887 0.02225 129 2PZ 0.01081 -0.05195 -0.03007 -0.12397 0.08657 130 3S -1.17809 -0.63608 0.05828 -0.50999 -0.70232 131 3PX -0.12342 -0.03352 0.02039 0.01359 -0.18653 132 3PY 0.08466 -0.24252 -0.06920 0.07486 -0.33812 133 3PZ 0.45330 0.37843 0.07971 0.11214 0.07091 134 4XX 0.06181 0.23583 0.06828 -0.04932 -0.23694 135 4YY 0.06334 -0.29399 -0.04369 0.09295 -0.04984 136 4ZZ -0.11296 0.08130 -0.01360 -0.00795 0.20417 137 4XY -0.05283 -0.00719 0.07791 -0.20249 -0.16216 138 4XZ 0.27117 -0.03294 -0.08577 0.24446 -0.04712 139 4YZ 0.16795 -0.11635 -0.10816 -0.09792 0.02821 140 12 C 1S -0.02958 0.00278 -0.00059 -0.02482 0.01608 141 2S -0.59058 -0.11511 0.22922 -0.22403 -0.11638 142 2PX 0.03606 -0.08808 -0.03208 0.04288 -0.01561 143 2PY -0.05598 -0.04294 0.06119 0.06225 -0.10267 144 2PZ 0.01372 0.12551 0.03431 0.04557 -0.02965 145 3S 1.82762 0.31239 -0.25176 0.97327 -0.02641 146 3PX -0.00365 -0.12697 0.00720 -0.28236 0.38846 147 3PY 1.02107 0.06653 -0.32840 -0.07799 0.40172 148 3PZ 0.27155 0.05376 -0.09844 -0.34634 0.31507 149 4XX 0.27803 0.12730 -0.09877 0.03605 -0.02292 150 4YY -0.29890 0.01083 0.08883 -0.10800 -0.12321 151 4ZZ 0.09478 -0.13344 -0.04493 0.08463 0.14168 152 4XY 0.07412 0.03865 0.05404 0.02076 0.15209 153 4XZ 0.06939 -0.05249 0.02022 0.26258 -0.09317 154 4YZ 0.11418 0.04484 -0.00657 -0.20699 0.23815 155 13 C 1S 0.02577 -0.00246 -0.00951 -0.00218 0.01358 156 2S -0.10159 -0.21530 0.04016 -0.12330 0.18878 157 2PX 0.10588 0.03938 -0.05104 0.03493 -0.01061 158 2PY -0.00202 -0.03626 -0.00767 -0.05630 0.04301 159 2PZ -0.06898 -0.00636 0.00073 -0.01085 -0.02845 160 3S -0.57690 0.20781 0.11452 0.10444 -0.80695 161 3PX -0.00829 -0.03042 0.04961 0.02979 -0.04796 162 3PY 0.00819 0.06467 0.03887 0.18960 -0.28818 163 3PZ -0.39606 0.35277 0.15480 -0.05374 0.04824 164 4XX -0.08646 0.38155 0.00178 -0.06858 0.07186 165 4YY 0.14945 0.04969 -0.02954 -0.08389 0.02330 166 4ZZ 0.01791 -0.41995 -0.01442 0.18001 -0.13204 167 4XY 0.18627 -0.03263 -0.05185 -0.19986 0.12564 168 4XZ 0.06113 -0.13715 -0.00237 0.07001 -0.20540 169 4YZ 0.14076 -0.22330 -0.02152 -0.08767 0.13768 170 14 H 1S 0.19733 -0.17359 -0.04717 0.07778 -0.16913 171 2S 0.10649 -0.03913 -0.07080 -0.08018 0.06074 172 15 H 1S 0.20647 -0.05704 -0.10530 0.04612 -0.13467 173 2S 0.21382 -0.00804 -0.09307 0.17677 -0.15586 174 16 H 1S 0.20633 -0.05703 -0.10525 -0.04615 0.13475 175 2S 0.21374 -0.00797 -0.09291 -0.17676 0.15587 176 17 H 1S -0.10188 0.37425 0.02649 -0.08604 0.10751 177 2S -0.05685 0.02342 0.07066 0.02110 0.06799 178 18 H 1S 0.26705 -0.09283 -0.12022 0.15307 -0.02505 179 2S -0.09509 -0.05100 -0.00075 0.03298 -0.04780 180 19 H 1S 0.26707 -0.09281 -0.12016 -0.15305 0.02510 181 2S -0.09521 -0.05104 -0.00061 -0.03300 0.04784 182 20 H 1S -0.01170 0.03045 0.04132 0.08179 -0.04568 183 2S 0.16496 0.11108 0.19260 0.21551 0.17347 184 21 H 1S -0.01171 0.03048 0.04128 -0.08177 0.04564 185 2S 0.16500 0.11106 0.19249 -0.21550 -0.17355 186 22 H 1S 0.19732 -0.17355 -0.04713 -0.07769 0.16920 187 2S 0.10647 -0.03918 -0.07075 0.08019 -0.06071 188 23 H 1S -0.10187 0.37419 0.02648 0.08594 -0.10766 189 2S -0.05686 0.02330 0.07073 -0.02111 -0.06799 151 152 153 154 155 V V V V V Eigenvalues -- 2.24161 2.24889 2.28816 2.29747 2.31931 1 1 C 1S -0.00995 0.00001 -0.00001 0.00867 -0.00426 2 2S -0.39427 0.00027 0.00002 -0.01762 -0.12073 3 2PX -0.09468 0.00005 0.00007 -0.08619 -0.02753 4 2PY -0.00001 0.00946 0.01720 0.00002 0.00002 5 2PZ 0.01444 -0.00002 -0.00002 0.02660 -0.00002 6 3S 0.68484 -0.00045 0.00019 -0.24757 0.15351 7 3PX 0.77238 -0.00047 -0.00014 0.15739 0.19531 8 3PY 0.00004 0.05186 -0.08879 -0.00008 -0.00004 9 3PZ 0.18460 -0.00006 -0.00025 0.30726 0.06631 10 4XX 0.14467 -0.00008 0.00018 -0.24384 0.24432 11 4YY 0.16601 -0.00014 0.00005 -0.08252 0.06496 12 4ZZ -0.25707 0.00018 -0.00025 0.36038 -0.28860 13 4XY 0.00027 0.40671 -0.06441 -0.00008 0.00012 14 4XZ -0.21569 0.00017 -0.00013 0.17751 -0.03526 15 4YZ 0.00024 0.38373 0.04210 0.00000 0.00020 16 2 C 1S 0.02612 -0.02526 0.00755 0.00429 0.01109 17 2S 0.35351 -0.47181 0.49068 -0.24675 0.23458 18 2PX -0.01301 0.08237 -0.08810 0.02903 0.03104 19 2PY -0.09551 -0.08771 0.00517 0.09522 -0.07732 20 2PZ 0.01115 -0.15610 0.13608 -0.05101 0.00526 21 3S -0.69825 2.17584 -1.67052 0.06025 -0.33174 22 3PX 0.02726 -0.96796 0.62621 -0.09884 0.07049 23 3PY -0.00239 -1.27550 1.07596 -0.17525 0.11177 24 3PZ -0.32855 1.13102 -0.72608 0.19499 -0.25160 25 4XX 0.14899 0.04530 -0.19651 -0.26777 0.07433 26 4YY -0.10716 0.06781 0.01241 0.16562 -0.04990 27 4ZZ -0.03384 -0.08001 0.09553 0.15832 -0.05959 28 4XY -0.07469 0.07334 0.02851 -0.01137 -0.00409 29 4XZ 0.11142 -0.27519 0.12350 -0.11668 0.05639 30 4YZ -0.11827 0.24947 -0.00409 0.07325 -0.10178 31 3 C 1S 0.02614 0.02523 -0.00756 0.00428 0.01110 32 2S 0.35380 0.47132 -0.49036 -0.24753 0.23473 33 2PX -0.01318 -0.08235 0.08807 0.02919 0.03106 34 2PY 0.09542 -0.08788 0.00531 -0.09521 0.07730 35 2PZ 0.01132 0.15608 -0.13600 -0.05124 0.00527 36 3S -0.69989 -2.17504 1.67053 0.06281 -0.33270 37 3PX 0.02863 0.96792 -0.62609 -0.09987 0.07035 38 3PY 0.00097 -1.27530 1.07572 0.17697 -0.11182 39 3PZ -0.32968 -1.13054 0.72585 0.19615 -0.25202 40 4XX 0.14899 -0.04555 0.19697 -0.26743 0.07438 41 4YY -0.10723 -0.06766 -0.01267 0.16560 -0.04993 42 4ZZ -0.03376 0.08010 -0.09582 0.15815 -0.05962 43 4XY 0.07475 0.07325 0.02850 0.01141 0.00412 44 4XZ 0.11189 0.27502 -0.12327 -0.11690 0.05624 45 4YZ 0.11854 0.24930 -0.00399 -0.07325 0.10186 46 4 H 1S 0.12905 -0.00009 -0.00008 0.10254 -0.05976 47 2S 0.24233 -0.00013 -0.00012 0.14134 0.10450 48 5 H 1S -0.00536 -0.00001 0.00023 -0.30744 0.12752 49 2S -0.22177 0.00012 -0.00003 0.06107 -0.13115 50 6 O 1S 0.00895 -0.02273 0.01853 -0.01024 -0.00588 51 2S -0.11010 -0.02355 -0.04557 0.05619 -0.08451 52 2PX 0.02595 0.07519 -0.08292 0.02135 0.02154 53 2PY -0.05571 0.03680 -0.05777 0.01122 -0.02652 54 2PZ 0.00363 -0.10355 0.04132 0.03884 -0.00037 55 3S 0.09329 0.86261 -0.50602 -0.03254 0.27725 56 3PX 0.10054 0.21894 -0.00778 -0.15977 0.07475 57 3PY -0.01483 0.18775 -0.08517 0.04245 0.08629 58 3PZ -0.15905 0.12958 -0.01197 -0.11043 -0.06681 59 4XX 0.33872 -0.21086 0.11363 -0.26325 0.16548 60 4YY 0.00514 -0.02422 0.01080 0.06464 -0.01467 61 4ZZ -0.32178 0.16807 -0.06601 0.15601 -0.20182 62 4XY -0.14783 0.22432 0.03958 0.05129 -0.06847 63 4XZ 0.10530 0.19856 -0.17442 -0.18682 0.03898 64 4YZ -0.05699 0.23372 0.03424 -0.01550 -0.10122 65 7 O 1S 0.00898 0.02271 -0.01851 -0.01027 -0.00589 66 2S -0.11020 0.02370 0.04552 0.05627 -0.08424 67 2PX 0.02582 -0.07523 0.08289 0.02148 0.02166 68 2PY 0.05577 0.03671 -0.05776 -0.01132 0.02647 69 2PZ 0.00376 0.10356 -0.04137 0.03876 -0.00032 70 3S 0.09256 -0.86274 0.50598 -0.03176 0.27676 71 3PX 0.10043 -0.21908 0.00800 -0.15976 0.07435 72 3PY 0.01502 0.18778 -0.08507 -0.04257 -0.08621 73 3PZ -0.15923 -0.12941 0.01213 -0.11038 -0.06696 74 4XX 0.33900 0.21041 -0.11320 -0.26347 0.16552 75 4YY 0.00509 0.02418 -0.01090 0.06463 -0.01458 76 4ZZ -0.32197 -0.16761 0.06575 0.15615 -0.20195 77 4XY 0.14813 0.22415 0.03965 -0.05123 0.06861 78 4XZ 0.10506 -0.19869 0.17469 -0.18649 0.03889 79 4YZ 0.05731 0.23366 0.03418 0.01554 0.10145 80 8 C 1S -0.00393 0.00809 0.03089 -0.00972 -0.00569 81 2S 0.03321 -0.11490 0.09164 -0.03313 0.15194 82 2PX -0.01719 0.09394 0.02974 -0.01574 0.00012 83 2PY 0.00338 0.00110 0.06463 -0.00248 -0.08207 84 2PZ -0.01218 -0.03874 -0.03592 -0.01782 0.01954 85 3S -0.03360 -0.59915 -1.10766 0.21091 -0.00865 86 3PX 0.02011 -0.10616 0.09971 -0.12534 -0.06390 87 3PY 0.03727 0.01487 0.42738 0.03267 0.06516 88 3PZ 0.02033 -0.21433 -0.39751 0.09462 -0.08926 89 4XX -0.31043 0.18270 0.14158 -0.18041 0.20975 90 4YY -0.00269 -0.04504 -0.16576 -0.06641 -0.19299 91 4ZZ 0.29168 -0.11203 0.06798 0.23643 -0.05612 92 4XY -0.08773 -0.09330 -0.19807 -0.10035 0.03911 93 4XZ -0.11182 -0.07346 0.12548 -0.15444 0.03678 94 4YZ 0.02469 -0.10921 -0.35719 -0.05653 -0.10662 95 9 C 1S -0.01722 -0.00622 -0.01539 0.00802 0.00232 96 2S -0.33649 -0.29197 -0.03542 -0.16192 -0.02417 97 2PX 0.00003 -0.06418 0.01905 -0.00214 0.01697 98 2PY 0.03997 0.08951 -0.01559 0.03097 -0.01171 99 2PZ 0.01986 0.11715 -0.03084 0.01226 -0.05553 100 3S 0.94720 1.22606 0.77856 0.17912 -0.19029 101 3PX -0.39216 0.41654 0.39765 -0.34541 -0.17374 102 3PY -0.10497 -0.93435 -0.54390 0.11695 0.09760 103 3PZ 0.02534 0.05776 0.36603 -0.06008 -0.06977 104 4XX -0.21145 0.12758 0.16155 0.02818 0.40831 105 4YY 0.17513 -0.07101 -0.13389 0.26243 -0.07912 106 4ZZ 0.06495 -0.01334 -0.02513 -0.24427 -0.32568 107 4XY 0.13861 -0.14880 -0.24904 0.23772 0.30633 108 4XZ -0.01640 0.00784 0.15642 -0.10835 -0.15521 109 4YZ 0.16746 -0.12840 -0.07787 0.11586 -0.10832 110 10 C 1S 0.00876 0.02931 0.00083 0.00181 -0.01542 111 2S 0.29617 0.26860 0.03786 0.31640 -0.28733 112 2PX -0.01381 0.02912 0.01863 0.05433 0.05154 113 2PY -0.11330 0.03371 0.00002 -0.03991 0.14868 114 2PZ -0.03845 -0.01130 -0.03952 -0.11048 0.05592 115 3S -0.68019 -2.16260 -0.60912 -0.23964 0.35895 116 3PX 0.08238 -0.53448 -0.56638 0.11822 0.16438 117 3PY -0.05180 0.94905 0.05938 0.10995 -0.13775 118 3PZ 0.17817 0.97402 0.21822 0.25450 -0.21420 119 4XX 0.22407 0.00811 -0.17363 0.21718 -0.02979 120 4YY -0.22647 -0.05398 -0.00905 -0.07527 0.23834 121 4ZZ 0.00087 0.03122 0.18746 -0.18661 -0.24853 122 4XY 0.07057 0.00948 0.10003 0.12178 0.18012 123 4XZ 0.05685 0.02759 0.39450 -0.23751 -0.25831 124 4YZ -0.06361 0.00117 0.09837 -0.03951 -0.03276 125 11 C 1S 0.00872 -0.02932 -0.00084 0.00181 -0.01539 126 2S 0.29578 -0.26882 -0.03838 0.31642 -0.28653 127 2PX -0.01385 -0.02910 -0.01871 0.05431 0.05161 128 2PY 0.11338 0.03362 -0.00007 0.03992 -0.14881 129 2PZ -0.03840 0.01132 0.03966 -0.11046 0.05570 130 3S -0.67712 2.16331 0.60987 -0.23865 0.35558 131 3PX 0.08319 0.53446 0.56626 0.11913 0.16401 132 3PY 0.05302 0.94881 0.05947 -0.10970 0.13659 133 3PZ 0.17663 -0.97422 -0.21883 0.25423 -0.21221 134 4XX 0.22398 -0.00833 0.17323 0.21741 -0.02947 135 4YY -0.22638 0.05416 0.00914 -0.07516 0.23835 136 4ZZ 0.00086 -0.03117 -0.18709 -0.18695 -0.24892 137 4XY -0.07059 0.00962 0.10018 -0.12169 -0.17964 138 4XZ 0.05679 -0.02764 -0.39414 -0.23812 -0.25845 139 4YZ 0.06369 0.00106 0.09835 0.03963 0.03267 140 12 C 1S -0.01719 0.00624 0.01539 0.00804 0.00230 141 2S -0.33596 0.29238 0.03579 -0.16189 -0.02440 142 2PX 0.00012 0.06417 -0.01904 -0.00217 0.01689 143 2PY -0.03987 0.08955 -0.01554 -0.03098 0.01177 144 2PZ 0.01966 -0.11715 0.03079 0.01230 -0.05531 145 3S 0.94496 -1.22709 -0.77942 0.17805 -0.18775 146 3PX -0.39252 -0.41621 -0.39714 -0.34611 -0.17376 147 3PY 0.10369 -0.93456 -0.54405 -0.11782 -0.09649 148 3PZ 0.02534 -0.05780 -0.36603 -0.06067 -0.06998 149 4XX -0.21167 -0.12743 -0.16172 0.02787 0.40874 150 4YY 0.17520 0.07084 0.13357 0.26271 -0.07899 151 4ZZ 0.06505 0.01331 0.02553 -0.24422 -0.32611 152 4XY -0.13870 -0.14857 -0.24865 -0.23806 -0.30649 153 4XZ -0.01654 -0.00778 -0.15619 -0.10858 -0.15502 154 4YZ -0.16757 -0.12822 -0.07774 -0.11612 0.10811 155 13 C 1S -0.00394 -0.00808 -0.03088 -0.00976 -0.00566 156 2S 0.03343 0.11484 -0.09158 -0.03331 0.15218 157 2PX -0.01733 -0.09394 -0.02976 -0.01578 0.00016 158 2PY -0.00337 0.00108 0.06459 0.00258 0.08209 159 2PZ -0.01214 0.03876 0.03598 -0.01777 0.01948 160 3S -0.03292 0.59923 1.10755 0.21272 -0.01032 161 3PX 0.02030 0.10614 -0.09963 -0.12541 -0.06345 162 3PY -0.03741 0.01499 0.42751 -0.03203 -0.06542 163 3PZ 0.02059 0.21442 0.39733 0.09516 -0.08942 164 4XX -0.31064 -0.18232 -0.14127 -0.18071 0.20988 165 4YY -0.00263 0.04505 0.16572 -0.06612 -0.19294 166 4ZZ 0.29180 0.11167 -0.06826 0.23638 -0.05633 167 4XY 0.08765 -0.09341 -0.19825 0.10008 -0.03888 168 4XZ -0.11186 0.07354 -0.12522 -0.15470 0.03691 169 4YZ -0.02468 -0.10927 -0.35742 0.05604 0.10672 170 14 H 1S 0.15918 0.06436 0.09618 0.14190 -0.05972 171 2S -0.03933 0.07988 -0.01239 -0.01352 0.09876 172 15 H 1S -0.15911 0.09221 0.08839 -0.15100 0.08067 173 2S -0.06843 0.27406 0.13004 -0.08827 -0.06780 174 16 H 1S -0.15918 -0.09209 -0.08821 -0.15119 0.08066 175 2S -0.06876 -0.27404 -0.12997 -0.08850 -0.06764 176 17 H 1S -0.13882 -0.03904 0.14938 -0.15587 -0.02993 177 2S 0.06695 0.01751 0.02742 0.06807 -0.04711 178 18 H 1S 0.13628 0.08015 -0.04477 0.02038 0.03058 179 2S 0.02258 0.34682 0.13235 -0.09110 0.07086 180 19 H 1S 0.13615 -0.08035 0.04471 0.02044 0.03080 181 2S 0.02207 -0.34686 -0.13216 -0.09133 0.07132 182 20 H 1S 0.04344 -0.23925 0.13405 -0.00779 -0.04216 183 2S -0.05048 -0.51000 0.34964 0.08825 -0.06642 184 21 H 1S 0.04375 0.23922 -0.13399 -0.00803 -0.04215 185 2S -0.04984 0.51015 -0.34978 0.08768 -0.06642 186 22 H 1S 0.15913 -0.06459 -0.09643 0.14178 -0.05965 187 2S -0.03950 -0.07986 0.01241 -0.01357 0.09878 188 23 H 1S -0.13876 0.03930 -0.14913 -0.15603 -0.03008 189 2S 0.06696 -0.01758 -0.02755 0.06806 -0.04716 156 157 158 159 160 V V V V V Eigenvalues -- 2.32810 2.36714 2.40700 2.41056 2.44796 1 1 C 1S 0.00000 0.00000 0.00019 0.00000 0.00000 2 2S 0.00003 0.00002 -0.06582 -0.00010 -0.00001 3 2PX 0.00002 0.00002 0.00557 0.00000 -0.00001 4 2PY -0.02577 0.00216 -0.00003 0.02893 -0.07767 5 2PZ -0.00001 0.00000 0.02309 0.00003 0.00001 6 3S -0.00005 0.00004 0.15636 0.00022 -0.00004 7 3PX -0.00005 -0.00002 0.08332 0.00013 -0.00002 8 3PY 0.08859 0.00615 0.00002 -0.00245 -0.06636 9 3PZ -0.00002 -0.00005 -0.10291 -0.00014 0.00000 10 4XX 0.00018 -0.00004 -0.64934 -0.00076 0.00000 11 4YY 0.00004 -0.00001 -0.00444 0.00002 -0.00001 12 4ZZ -0.00023 0.00004 0.67045 0.00077 0.00002 13 4XY -0.14331 0.06456 0.00003 0.00581 -0.01061 14 4XZ -0.00002 -0.00003 -0.20021 -0.00026 0.00001 15 4YZ -0.26077 0.07569 0.00004 -0.04336 0.06966 16 2 C 1S 0.01743 0.01719 0.00516 -0.00181 0.02235 17 2S 0.14268 0.44095 0.06082 0.22907 -0.35388 18 2PX 0.01160 -0.01071 0.00499 -0.01455 0.06220 19 2PY 0.02773 0.04025 0.00819 0.02388 0.15988 20 2PZ -0.01178 0.08134 -0.00219 0.07648 -0.05019 21 3S -0.96316 -1.61323 -0.16412 -0.42897 -0.73742 22 3PX -0.15274 0.16373 -0.17068 0.03849 0.87760 23 3PY 0.04527 0.69903 -0.12268 0.27038 0.88680 24 3PZ -0.34013 -0.49648 -0.07440 -0.12758 0.01814 25 4XX 0.05741 -0.13131 0.28696 -0.09351 -0.28442 26 4YY -0.03899 -0.02816 -0.01438 -0.01160 -0.24198 27 4ZZ -0.03232 0.07819 -0.26964 0.05650 0.61378 28 4XY -0.00941 -0.06406 -0.06486 -0.03268 -0.30923 29 4XZ -0.15847 -0.02657 0.08968 -0.01742 -0.09898 30 4YZ -0.02578 -0.07694 -0.00927 -0.05588 -0.17806 31 3 C 1S -0.01743 -0.01719 0.00515 0.00182 -0.02235 32 2S -0.14250 -0.44100 0.06128 -0.22882 0.35377 33 2PX -0.01158 0.01068 0.00495 0.01456 -0.06219 34 2PY 0.02780 0.04025 -0.00824 0.02390 0.15986 35 2PZ 0.01180 -0.08133 -0.00201 -0.07647 0.05017 36 3S 0.96297 1.61341 -0.16481 0.42853 0.73753 37 3PX 0.15282 -0.16373 -0.17046 -0.03886 -0.87760 38 3PY 0.04519 0.69899 0.12200 0.27056 0.88682 39 3PZ 0.33991 0.49655 -0.07460 0.12734 -0.01810 40 4XX -0.05731 0.13134 0.28671 0.09422 0.28445 41 4YY 0.03893 0.02814 -0.01442 0.01152 0.24200 42 4ZZ 0.03224 -0.07820 -0.26947 -0.05715 -0.61380 43 4XY -0.00940 -0.06408 0.06495 -0.03255 -0.30924 44 4XZ 0.15852 0.02659 0.08971 0.01768 0.09903 45 4YZ -0.02567 -0.07696 0.00942 -0.05586 -0.17806 46 4 H 1S -0.00007 0.00001 0.36053 0.00043 0.00000 47 2S 0.00001 -0.00003 -0.13996 -0.00016 0.00000 48 5 H 1S 0.00014 -0.00001 -0.34649 -0.00040 -0.00001 49 2S -0.00005 0.00002 0.16759 0.00020 0.00002 50 6 O 1S -0.00833 0.00679 0.00928 0.00079 0.00636 51 2S 0.22620 0.00446 -0.00015 -0.06614 0.22464 52 2PX 0.10354 -0.03494 -0.05284 -0.02864 -0.01950 53 2PY 0.03059 -0.00526 -0.00266 0.00365 0.07714 54 2PZ 0.02767 0.00504 -0.04021 0.01657 -0.06487 55 3S -0.40555 -0.31782 -0.14717 0.05150 -0.63855 56 3PX -0.33552 -0.03797 0.16127 0.05154 0.07170 57 3PY -0.03609 -0.08048 -0.09938 -0.00886 -0.36079 58 3PZ -0.07786 0.03620 0.19956 -0.03068 0.27197 59 4XX -0.00259 0.02800 0.19023 0.06314 0.33762 60 4YY 0.09374 0.00240 -0.03551 0.01023 -0.12424 61 4ZZ -0.09396 0.00237 -0.11243 -0.06975 -0.15845 62 4XY -0.07901 0.05791 0.23279 0.00140 -0.01089 63 4XZ -0.06089 -0.09485 0.10338 -0.08463 0.23424 64 4YZ -0.15034 0.07538 0.40112 0.00838 0.28059 65 7 O 1S 0.00832 -0.00679 0.00928 -0.00077 -0.00637 66 2S -0.22631 -0.00441 -0.00034 0.06612 -0.22466 67 2PX -0.10354 0.03494 -0.05293 0.02852 0.01950 68 2PY 0.03061 -0.00527 0.00266 0.00367 0.07714 69 2PZ -0.02767 -0.00505 -0.04017 -0.01668 0.06488 70 3S 0.40589 0.31761 -0.14700 -0.05182 0.63858 71 3PX 0.33561 0.03795 0.16147 -0.05113 -0.07172 72 3PY -0.03617 -0.08042 0.09941 -0.00865 -0.36080 73 3PZ 0.07785 -0.03616 0.19947 0.03116 -0.27199 74 4XX 0.00277 -0.02800 0.19044 -0.06266 -0.33763 75 4YY -0.09379 -0.00242 -0.03547 -0.01031 0.12422 76 4ZZ 0.09378 -0.00230 -0.11266 0.06946 0.15847 77 4XY -0.07893 0.05788 -0.23279 0.00084 -0.01087 78 4XZ 0.06095 0.09487 0.10315 0.08491 -0.23426 79 4YZ -0.15023 0.07534 -0.40114 0.00744 0.28058 80 8 C 1S 0.03349 -0.02654 -0.01184 -0.07378 0.02401 81 2S 0.30499 0.00235 -0.00690 -0.46064 0.18154 82 2PX 0.06311 0.00131 -0.01239 -0.06106 -0.02362 83 2PY -0.00053 -0.06748 -0.00796 -0.12110 0.02443 84 2PZ -0.04944 0.03904 0.02354 0.02285 -0.01947 85 3S -2.20286 0.43963 0.24897 2.83480 -0.90500 86 3PX 0.51906 -0.29073 -0.14564 -0.61733 0.32695 87 3PY 0.34080 -0.36306 0.03030 -0.67954 0.37894 88 3PZ -0.29335 0.20002 0.05359 0.92348 -0.00438 89 4XX 0.19258 0.07835 0.03986 0.12019 0.02506 90 4YY -0.03373 0.16824 -0.08024 0.27671 -0.07789 91 4ZZ -0.19508 -0.29577 0.01046 -0.41943 0.05513 92 4XY -0.11164 0.48156 -0.00008 -0.12126 -0.08722 93 4XZ 0.10239 -0.15949 -0.08746 -0.35449 0.02660 94 4YZ -0.18248 -0.04473 -0.01512 0.05364 -0.00559 95 9 C 1S -0.03393 -0.01579 0.00683 0.04260 0.01517 96 2S -0.46805 -0.19520 0.01893 0.30404 0.01209 97 2PX -0.00573 0.06694 -0.02066 -0.18584 0.02691 98 2PY 0.00883 0.04271 -0.00424 -0.02293 0.01764 99 2PZ 0.12649 -0.05225 -0.00154 0.18583 -0.01643 100 3S 2.88319 0.06683 -0.24430 -1.58037 -0.01574 101 3PX 0.18325 -0.13168 -0.19168 -0.50465 0.23258 102 3PY -1.44281 -0.19705 0.19634 0.69913 -0.25474 103 3PZ -0.09940 0.05490 -0.00023 0.06474 0.05173 104 4XX 0.35481 0.04220 0.10065 0.22051 0.01388 105 4YY -0.06154 -0.27553 -0.14242 -0.00337 0.04525 106 4ZZ -0.19499 0.19815 0.03356 -0.19151 -0.02345 107 4XY 0.03689 0.16974 0.13433 0.22351 0.00167 108 4XZ 0.05513 0.09444 0.03785 0.14809 -0.05055 109 4YZ 0.02885 -0.21342 0.01995 -0.01040 0.03999 110 10 C 1S 0.02205 -0.00224 -0.00618 0.01934 -0.01231 111 2S 0.53021 -0.16952 0.00640 0.17764 0.02692 112 2PX 0.05551 -0.00968 -0.01715 0.02291 0.03146 113 2PY 0.05393 -0.05528 0.01588 0.12541 -0.05022 114 2PZ -0.08159 0.12241 0.01392 -0.12011 -0.01865 115 3S -3.08275 -0.04939 0.05243 -0.24631 0.01668 116 3PX -0.43144 -0.01260 0.12681 -0.09902 -0.17018 117 3PY 1.04702 0.19245 -0.08138 0.33067 0.14698 118 3PZ 1.67910 -0.18520 -0.12052 0.17709 0.18746 119 4XX 0.13799 -0.10675 -0.03321 0.24703 -0.08024 120 4YY -0.02951 -0.06314 -0.02573 -0.15665 0.08615 121 4ZZ -0.19156 0.12066 0.03277 -0.08706 -0.03111 122 4XY -0.48384 -0.12180 0.02187 0.36964 -0.04065 123 4XZ -0.08056 0.13452 -0.09356 -0.06400 -0.11008 124 4YZ -0.10221 -0.28033 0.03510 0.28502 -0.01330 125 11 C 1S -0.02208 0.00224 -0.00613 -0.01936 0.01231 126 2S -0.53054 0.16951 0.00683 -0.17778 -0.02689 127 2PX -0.05541 0.00965 -0.01709 -0.02295 -0.03146 128 2PY 0.05375 -0.05528 -0.01619 0.12530 -0.05022 129 2PZ 0.08161 -0.12241 0.01361 0.12018 0.01864 130 3S 3.08345 0.04943 0.05205 0.24635 -0.01663 131 3PX 0.43174 0.01260 0.12660 0.09942 0.17017 132 3PY 1.04695 0.19248 0.08053 0.33102 0.14691 133 3PZ -1.67950 0.18511 -0.12023 -0.17744 -0.18745 134 4XX -0.13814 0.10670 -0.03261 -0.24703 0.08023 135 4YY 0.02983 0.06307 -0.02613 0.15672 -0.08614 136 4ZZ 0.19133 -0.12052 0.03258 0.08692 0.03110 137 4XY -0.48403 -0.12175 -0.02276 0.36957 -0.04066 138 4XZ 0.08023 -0.13442 -0.09367 0.06377 0.11007 139 4YZ -0.10218 -0.28032 -0.03575 0.28493 -0.01331 140 12 C 1S 0.03395 0.01579 0.00694 -0.04260 -0.01516 141 2S 0.46816 0.19529 0.01986 -0.30393 -0.01202 142 2PX 0.00575 -0.06692 -0.02110 0.18582 -0.02693 143 2PY 0.00883 0.04273 0.00433 -0.02290 0.01764 144 2PZ -0.12657 0.05223 -0.00112 -0.18584 0.01644 145 3S -2.88397 -0.06697 -0.24852 1.57991 0.01556 146 3PX -0.18360 0.13174 -0.19278 0.50427 -0.23254 147 3PY -1.44308 -0.19712 -0.19820 0.69866 -0.25473 148 3PZ 0.09937 -0.05487 -0.00011 -0.06465 -0.05171 149 4XX -0.35431 -0.04240 0.10112 -0.22010 -0.01386 150 4YY 0.06144 0.27554 -0.14240 0.00303 -0.04525 151 4ZZ 0.19457 -0.19798 0.03308 0.19141 0.02342 152 4XY 0.03653 0.16992 -0.13482 0.22321 0.00167 153 4XZ -0.05528 -0.09441 0.03820 -0.14816 0.05056 154 4YZ 0.02897 -0.21348 -0.01992 -0.01028 0.04000 155 13 C 1S -0.03350 0.02654 -0.01201 0.07375 -0.02401 156 2S -0.30487 -0.00232 -0.00800 0.46066 -0.18159 157 2PX -0.06315 -0.00131 -0.01255 0.06106 0.02362 158 2PY -0.00046 -0.06750 0.00823 -0.12107 0.02442 159 2PZ 0.04948 -0.03901 0.02360 -0.02277 0.01948 160 3S 2.20309 -0.43961 0.25574 -2.83429 0.90508 161 3PX -0.51925 0.29084 -0.14704 0.61712 -0.32702 162 3PY 0.34078 -0.36311 -0.02870 -0.67979 0.37895 163 3PZ 0.29323 -0.19988 0.05578 -0.92323 0.00425 164 4XX -0.19222 -0.07841 0.04024 -0.12007 -0.02503 165 4YY 0.03346 -0.16818 -0.07963 -0.27689 0.07789 166 4ZZ 0.19494 0.29576 0.00944 0.41943 -0.05515 167 4XY -0.11173 0.48153 0.00030 -0.12122 -0.08723 168 4XZ -0.10243 0.15941 -0.08824 0.35433 -0.02660 169 4YZ -0.18239 -0.04471 0.01497 0.05389 -0.00561 170 14 H 1S 0.04224 -0.10641 0.01217 -0.09779 0.01704 171 2S 0.04491 0.18496 0.03001 -0.04936 -0.10858 172 15 H 1S 0.07690 0.17539 0.07553 0.02738 0.06068 173 2S 0.25332 -0.00208 -0.09288 -0.13918 0.05388 174 16 H 1S -0.07679 -0.17543 0.07559 -0.02723 -0.06066 175 2S -0.25342 0.00210 -0.09325 0.13899 -0.05385 176 17 H 1S -0.15963 -0.15518 -0.02701 -0.15474 -0.05217 177 2S -0.04571 -0.04045 0.00676 -0.06397 0.00304 178 18 H 1S 0.15281 -0.10654 -0.01255 0.06326 0.10472 179 2S 0.42738 0.05582 0.08066 0.13454 0.09622 180 19 H 1S -0.15283 0.10655 -0.01242 -0.06321 -0.10474 181 2S -0.42730 -0.05580 0.08098 -0.13430 -0.09624 182 20 H 1S -0.01837 0.06541 0.12748 0.05369 0.26057 183 2S -0.04935 0.13953 0.00853 0.06810 0.17985 184 21 H 1S 0.01833 -0.06541 0.12764 -0.05339 -0.26054 185 2S 0.04927 -0.13954 0.00873 -0.06811 -0.17987 186 22 H 1S -0.04237 0.10630 0.01187 0.09777 -0.01703 187 2S -0.04479 -0.18497 0.02987 0.04946 0.10860 188 23 H 1S 0.15967 0.15528 -0.02740 0.15468 0.05215 189 2S 0.04563 0.04042 0.00664 0.06397 -0.00306 161 162 163 164 165 V V V V V Eigenvalues -- 2.45852 2.46221 2.51505 2.54841 2.59470 1 1 C 1S 0.00000 -0.00179 -0.00001 -0.00001 0.07924 2 2S 0.00024 -0.16508 0.00007 0.00003 -0.30881 3 2PX 0.00008 -0.04957 0.00007 0.00003 -0.37038 4 2PY -0.01934 -0.00006 -0.08636 -0.04161 -0.00003 5 2PZ -0.00003 0.01366 -0.00006 -0.00002 0.34571 6 3S -0.00024 0.21317 0.00028 0.00013 -2.09112 7 3PX -0.00035 0.24788 0.00007 0.00002 -0.83673 8 3PY -0.03112 -0.00010 -0.12333 -0.06923 -0.00003 9 3PZ -0.00002 0.00752 -0.00008 -0.00005 0.49623 10 4XX 0.00027 -0.17596 0.00004 -0.00002 0.00535 11 4YY -0.00005 0.04829 -0.00001 0.00001 0.08302 12 4ZZ -0.00029 0.17663 -0.00007 -0.00001 0.08531 13 4XY 0.10625 0.00007 -0.22066 0.02357 -0.00005 14 4XZ 0.00011 -0.07112 -0.00010 -0.00003 0.59922 15 4YZ 0.16748 0.00022 -0.07526 0.19580 0.00001 16 2 C 1S 0.01155 -0.00063 -0.05246 -0.03560 0.02892 17 2S -0.04536 -0.03539 -0.75126 -0.66395 0.03254 18 2PX 0.05034 -0.07770 0.13401 0.05338 0.16737 19 2PY 0.02943 -0.00338 -0.13396 -0.01147 -0.12892 20 2PZ -0.02210 -0.00032 -0.16640 -0.07231 -0.05469 21 3S -0.35712 0.05318 3.54954 2.23928 -0.59516 22 3PX -0.10198 0.09170 -0.63241 0.45528 0.40620 23 3PY 0.37127 0.04189 -1.49464 -0.70502 0.22529 24 3PZ 0.04080 -0.06848 1.68625 0.56151 -0.43904 25 4XX 0.13685 0.08401 -0.12262 0.20541 -0.12558 26 4YY -0.04383 -0.02290 0.16990 0.00760 0.09072 27 4ZZ -0.04299 -0.05472 0.08407 -0.12166 0.06598 28 4XY -0.21139 -0.00303 0.23801 -0.35535 -0.05592 29 4XZ 0.07587 0.04370 0.09326 0.24792 0.33184 30 4YZ -0.23437 0.00519 0.22296 -0.26977 0.01826 31 3 C 1S -0.01155 -0.00061 0.05246 0.03560 0.02893 32 2S 0.04554 -0.03448 0.75158 0.66400 0.03279 33 2PX -0.05012 -0.07795 -0.13397 -0.05339 0.16730 34 2PY 0.02941 0.00336 -0.13392 -0.01148 0.12888 35 2PZ 0.02210 -0.00010 0.16643 0.07233 -0.05462 36 3S 0.35684 0.05097 -3.54982 -2.23917 -0.59618 37 3PX 0.10162 0.09235 0.63222 -0.45527 0.40632 38 3PY 0.37140 -0.04209 -1.49461 -0.70506 -0.22579 39 3PZ -0.04056 -0.06992 -1.68626 -0.56155 -0.43947 40 4XX -0.13714 0.08360 0.12258 -0.20534 -0.12560 41 4YY 0.04389 -0.02288 -0.16999 -0.00761 0.09066 42 4ZZ 0.04318 -0.05460 -0.08405 0.12157 0.06602 43 4XY -0.21139 0.00253 0.23798 -0.35533 0.05592 44 4XZ -0.07603 0.04340 -0.09336 -0.24795 0.33176 45 4YZ -0.23438 -0.00573 0.22298 -0.26977 -0.01825 46 4 H 1S -0.00019 0.12323 -0.00002 0.00000 -0.04786 47 2S -0.00006 0.04319 -0.00002 -0.00003 0.06085 48 5 H 1S 0.00022 -0.14043 0.00003 0.00000 0.09122 49 2S -0.00006 0.02934 -0.00004 0.00000 0.08914 50 6 O 1S -0.00185 0.00626 -0.00253 -0.00053 -0.05319 51 2S 0.05525 -0.00200 -0.06117 0.10228 -0.85922 52 2PX 0.02035 0.00672 0.00923 0.02396 0.01059 53 2PY 0.02936 -0.01680 0.01296 0.02703 -0.10171 54 2PZ 0.01433 -0.02169 0.00463 -0.01365 -0.01975 55 3S -0.03040 -0.09222 0.82822 -0.01500 2.75819 56 3PX -0.00733 0.00109 0.31680 0.07312 0.18880 57 3PY -0.11541 -0.01122 0.06378 -0.10290 1.20383 58 3PZ -0.07857 0.03753 -0.05379 -0.00160 0.03567 59 4XX -0.20520 0.02662 0.19146 -0.16226 -0.23320 60 4YY -0.04503 0.03646 -0.07576 -0.13390 0.41769 61 4ZZ 0.24389 -0.02354 -0.15461 0.28100 -0.43605 62 4XY -0.00360 0.03787 -0.04937 -0.06569 0.07628 63 4XZ -0.08718 0.06639 0.33868 -0.00602 -0.20730 64 4YZ 0.06611 0.09228 -0.06448 0.05599 0.08555 65 7 O 1S 0.00184 0.00627 0.00254 0.00054 -0.05319 66 2S -0.05520 -0.00215 0.06136 -0.10219 -0.85926 67 2PX -0.02037 0.00662 -0.00924 -0.02396 0.01057 68 2PY 0.02931 0.01689 0.01294 0.02702 0.10172 69 2PZ -0.01427 -0.02173 -0.00463 0.01365 -0.01974 70 3S 0.03054 -0.09275 -0.82882 0.01470 2.75812 71 3PX 0.00733 0.00090 -0.31676 -0.07311 0.18875 72 3PY -0.11541 0.01096 0.06406 -0.10279 -1.20386 73 3PZ 0.07845 0.03780 0.05378 0.00161 0.03561 74 4XX 0.20510 0.02714 -0.19139 0.16231 -0.23320 75 4YY 0.04493 0.03667 0.07562 0.13388 0.41773 76 4ZZ -0.24378 -0.02419 0.15475 -0.28099 -0.43609 77 4XY -0.00349 -0.03794 -0.04936 -0.06572 -0.07628 78 4XZ 0.08700 0.06639 -0.33865 0.00607 -0.20740 79 4YZ 0.06645 -0.09214 -0.06441 0.05602 -0.08551 80 8 C 1S -0.03321 0.03218 -0.07338 -0.00603 0.01467 81 2S -0.09603 0.18601 -0.79809 -0.02126 0.05033 82 2PX -0.00948 0.06469 -0.05962 -0.13052 0.04274 83 2PY -0.07473 -0.04924 -0.01243 0.04638 -0.05074 84 2PZ 0.01344 -0.08498 0.04856 -0.00379 -0.02753 85 3S 0.95498 -0.90389 4.24489 1.01648 -0.31732 86 3PX -0.60223 0.47994 -0.95282 0.42553 0.17449 87 3PY -0.33774 -0.09266 -1.08741 -0.22534 0.00148 88 3PZ -0.24918 -0.26972 0.63791 0.79368 -0.08860 89 4XX -0.49777 -0.02073 -0.03674 0.30184 -0.03585 90 4YY 0.19430 0.10461 0.07103 -0.10424 -0.00203 91 4ZZ 0.25621 -0.08795 0.09145 -0.19412 0.06014 92 4XY -0.13751 0.10593 0.17629 0.11441 0.08913 93 4XZ -0.25952 0.43488 -0.08739 0.20135 0.07378 94 4YZ -0.35801 -0.04485 -0.26933 0.01651 -0.02237 95 9 C 1S 0.00733 -0.05864 0.06457 0.03099 -0.01898 96 2S 0.04501 -0.15456 1.25691 1.00111 -0.01303 97 2PX -0.04644 0.09029 -0.05914 0.02152 0.01018 98 2PY -0.03952 -0.07967 -0.19776 -0.21269 -0.03183 99 2PZ -0.00738 -0.04947 0.02448 0.04004 0.04307 100 3S -0.02249 1.77737 -3.65364 -2.08476 0.34970 101 3PX -0.10255 0.20392 -0.14078 0.04174 0.09878 102 3PY 0.10556 -0.44662 1.88161 1.33017 -0.25608 103 3PZ 0.36411 0.10010 0.11674 -0.25985 -0.02278 104 4XX 0.06929 -0.12483 -0.07031 -0.10355 -0.01825 105 4YY -0.05118 0.39094 -0.03636 0.02822 -0.18709 106 4ZZ 0.00329 -0.29956 -0.11796 -0.15879 0.20184 107 4XY 0.16860 -0.29258 0.03284 -0.14216 0.01668 108 4XZ 0.04727 -0.32759 0.07600 0.00217 -0.18633 109 4YZ 0.02264 -0.09145 -0.02095 -0.04331 -0.04093 110 10 C 1S 0.00276 0.02285 0.02883 0.02674 0.00494 111 2S 0.18422 0.16707 0.44567 0.28686 -0.33117 112 2PX 0.01543 -0.01042 0.04596 0.01441 0.00136 113 2PY -0.01864 0.02168 0.07622 0.09316 -0.04574 114 2PZ -0.03706 -0.00296 -0.17214 -0.11355 0.14553 115 3S -0.44601 -0.94977 0.24598 0.13166 0.11129 116 3PX -0.04409 -0.07590 0.32280 0.24333 -0.13573 117 3PY -0.09438 -0.21283 0.35490 0.38834 -0.03302 118 3PZ 0.35732 0.38779 -0.26043 -0.31087 -0.03964 119 4XX 0.05715 0.15205 0.19011 0.18347 0.06841 120 4YY 0.02304 0.12931 -0.12450 -0.15337 0.00850 121 4ZZ -0.13415 -0.30178 -0.12177 -0.05053 0.02252 122 4XY -0.05410 0.09877 -0.03335 -0.02816 -0.01737 123 4XZ -0.00066 0.20143 0.10272 0.13908 0.06552 124 4YZ -0.09535 -0.09017 -0.14072 0.00513 0.12344 125 11 C 1S -0.00282 0.02283 -0.02884 -0.02675 0.00494 126 2S -0.18465 0.16623 -0.44583 -0.28690 -0.33141 127 2PX -0.01538 -0.01050 -0.04599 -0.01440 0.00136 128 2PY -0.01855 -0.02172 0.07625 0.09310 0.04576 129 2PZ 0.03707 -0.00272 0.17219 0.11348 0.14560 130 3S 0.44869 -0.94891 -0.24556 -0.13139 0.11121 131 3PX 0.04428 -0.07602 -0.32261 -0.24317 -0.13592 132 3PY -0.09507 0.21284 0.35494 0.38841 0.03310 133 3PZ -0.35836 0.38706 0.26013 0.31063 -0.03956 134 4XX -0.05754 0.15181 -0.19016 -0.18356 0.06842 135 4YY -0.02343 0.12928 0.12443 0.15340 0.00847 136 4ZZ 0.13499 -0.30133 0.12193 0.05059 0.02257 137 4XY -0.05384 -0.09904 -0.03327 -0.02814 0.01725 138 4XZ 0.00006 0.20139 -0.10289 -0.13914 0.06546 139 4YZ -0.09560 0.08970 -0.14077 0.00522 -0.12344 140 12 C 1S -0.00717 -0.05871 -0.06454 -0.03097 -0.01900 141 2S -0.04470 -0.15565 -1.25691 -1.00102 -0.01349 142 2PX 0.04618 0.09041 0.05906 -0.02155 0.01019 143 2PY -0.03975 0.07938 -0.19780 -0.21275 0.03174 144 2PZ 0.00755 -0.04940 -0.02443 -0.04009 0.04304 145 3S 0.01783 1.77981 3.65288 2.08388 0.35086 146 3PX 0.10208 0.20403 0.14066 -0.04183 0.09888 147 3PY 0.10429 0.44815 1.88125 1.32999 0.25679 148 3PZ -0.36459 0.09913 -0.11691 0.25987 -0.02275 149 4XX -0.06888 -0.12490 0.07040 0.10357 -0.01821 150 4YY 0.05008 0.39107 0.03606 -0.02820 -0.18706 151 4ZZ -0.00247 -0.29951 0.11819 0.15874 0.20186 152 4XY 0.16777 0.29297 0.03260 -0.14223 -0.01674 153 4XZ -0.04645 -0.32774 -0.07583 -0.00194 -0.18641 154 4YZ 0.02236 0.09151 -0.02095 -0.04333 0.04099 155 13 C 1S 0.03313 0.03229 0.07336 0.00601 0.01469 156 2S 0.09549 0.18656 0.79794 0.02116 0.05056 157 2PX 0.00934 0.06480 0.05960 0.13046 0.04278 158 2PY -0.07488 0.04905 -0.01247 0.04634 0.05071 159 2PZ -0.01320 -0.08504 -0.04851 0.00384 -0.02755 160 3S -0.95270 -0.90830 -4.24432 -1.01590 -0.31878 161 3PX 0.60090 0.48186 0.95257 -0.42568 0.17462 162 3PY -0.33782 0.09125 -1.08755 -0.22561 -0.00192 163 3PZ 0.25004 -0.26919 -0.63742 -0.79358 -0.08888 164 4XX 0.49774 -0.01946 0.03668 -0.30176 -0.03590 165 4YY -0.19471 0.10414 -0.07119 0.10425 -0.00212 166 4ZZ -0.25573 -0.08869 -0.09120 0.19405 0.06025 167 4XY -0.13710 -0.10613 0.17642 0.11443 -0.08908 168 4XZ 0.25847 0.43553 0.08710 -0.20161 0.07377 169 4YZ -0.35816 0.04357 -0.26931 0.01655 0.02231 170 14 H 1S 0.39753 -0.10883 -0.16618 -0.38444 -0.02960 171 2S 0.03370 -0.03380 -0.01259 -0.22541 -0.00403 172 15 H 1S 0.06100 -0.34301 -0.00440 -0.11393 0.10020 173 2S -0.06078 0.13297 -0.34082 -0.31220 0.07047 174 16 H 1S -0.06007 -0.34317 0.00461 0.11397 0.10023 175 2S 0.06039 0.13336 0.34064 0.31219 0.07062 176 17 H 1S 0.40614 0.04943 0.33320 -0.19925 0.00545 177 2S -0.06996 0.01130 -0.04064 -0.11681 -0.02099 178 18 H 1S -0.05313 0.24185 -0.14216 -0.08346 -0.05030 179 2S 0.07896 -0.07103 0.04218 -0.02036 -0.01203 180 19 H 1S 0.05243 0.24208 0.14205 0.08347 -0.05028 181 2S -0.07878 -0.07124 -0.04205 0.02043 -0.01199 182 20 H 1S 0.01997 -0.00646 -0.15778 0.07878 0.02118 183 2S 0.08728 -0.05380 -0.53082 -0.09020 -0.18049 184 21 H 1S -0.01994 -0.00642 0.15778 -0.07878 0.02122 185 2S -0.08709 -0.05368 0.53092 0.09014 -0.18031 186 22 H 1S -0.39719 -0.10982 0.16630 0.38448 -0.02948 187 2S -0.03357 -0.03378 0.01261 0.22540 -0.00397 188 23 H 1S -0.40628 0.04806 -0.33330 0.19921 0.00544 189 2S 0.06997 0.01155 0.04069 0.11678 -0.02100 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 -0.02820 0.00001 -0.00001 0.00509 0.00000 2 2S 0.02158 0.00000 -0.00003 0.04201 0.00001 3 2PX 0.10626 -0.00002 0.00000 -0.00354 -0.00001 4 2PY 0.00003 0.23756 0.02852 0.00007 -0.26341 5 2PZ -0.12240 0.00004 -0.00002 0.01811 0.00000 6 3S 0.82276 -0.00023 0.00014 -0.14149 -0.00009 7 3PX 0.39889 -0.00014 0.00010 -0.09478 -0.00006 8 3PY 0.00004 0.38399 0.07601 0.00013 -0.32355 9 3PZ -0.13748 0.00003 0.00003 -0.03408 -0.00001 10 4XX 0.03503 -0.00001 -0.00002 0.02744 0.00000 11 4YY -0.06654 0.00002 0.00004 -0.03738 -0.00001 12 4ZZ 0.00605 0.00000 0.00000 -0.02050 0.00001 13 4XY 0.00004 0.28770 0.03955 0.00009 -0.29465 14 4XZ -0.21437 0.00005 -0.00001 0.01652 0.00001 15 4YZ -0.00002 -0.31462 -0.05461 -0.00009 0.25014 16 2 C 1S -0.00739 0.02836 0.03040 -0.00371 -0.03090 17 2S -0.13447 -0.01261 -0.08600 -0.01234 -0.07252 18 2PX -0.09617 -0.09861 0.06050 -0.04092 0.01472 19 2PY 0.03298 0.22611 0.14232 0.01532 -0.20925 20 2PZ -0.01804 0.01274 -0.03748 0.02658 -0.03794 21 3S 0.31687 -0.80367 -0.80695 0.13177 1.06285 22 3PX -0.09031 -0.28569 0.06689 -0.06455 0.02414 23 3PY 0.00500 0.49747 0.40245 0.01738 -0.72536 24 3PZ 0.18370 0.11565 0.06434 0.03496 0.14240 25 4XX 0.01827 0.21039 0.15753 0.03093 -0.27670 26 4YY -0.00756 -0.44984 -0.31136 -0.01547 0.45842 27 4ZZ 0.02585 0.23202 0.18612 0.01092 -0.13409 28 4XY 0.06192 -0.00075 0.02772 -0.03052 0.00428 29 4XZ -0.13568 -0.14518 0.10585 -0.05302 -0.03569 30 4YZ -0.00026 0.02993 0.15130 0.01274 -0.14519 31 3 C 1S -0.00740 -0.02836 -0.03039 -0.00378 0.03089 32 2S -0.13440 0.01261 0.08608 -0.01225 0.07248 33 2PX -0.09615 0.09863 -0.06044 -0.04103 -0.01476 34 2PY -0.03290 0.22613 0.14234 -0.01499 -0.20928 35 2PZ -0.01806 -0.01273 0.03745 0.02663 0.03797 36 3S 0.31712 0.80355 0.80666 0.13384 -1.06268 37 3PX -0.09057 0.28574 -0.06682 -0.06470 -0.02413 38 3PY -0.00476 0.49748 0.40251 -0.01622 -0.72539 39 3PZ 0.18381 -0.11574 -0.06441 0.03496 -0.14239 40 4XX 0.01815 -0.21040 -0.15756 0.03056 0.27673 41 4YY -0.00740 0.44986 0.31136 -0.01475 -0.45841 42 4ZZ 0.02579 -0.23202 -0.18614 0.01053 0.13408 43 4XY -0.06203 -0.00074 0.02767 0.03057 0.00432 44 4XZ -0.13571 0.14524 -0.10578 -0.05324 0.03566 45 4YZ 0.00024 0.02993 0.15132 -0.01241 -0.14520 46 4 H 1S 0.00961 0.00000 0.00002 -0.01943 0.00000 47 2S 0.02432 -0.00003 0.00002 -0.02392 -0.00001 48 5 H 1S -0.05742 0.00003 -0.00003 0.03386 0.00001 49 2S -0.07443 0.00001 -0.00002 0.03108 0.00001 50 6 O 1S 0.01671 -0.03424 -0.00352 0.00524 0.01773 51 2S 0.31759 -0.21123 0.07636 0.00132 0.19111 52 2PX 0.00730 0.04125 0.03341 -0.01508 -0.02101 53 2PY 0.03192 0.02007 0.00967 0.00923 -0.00170 54 2PZ 0.00070 0.00685 -0.01971 -0.00435 0.01402 55 3S -1.01829 0.87112 -0.11878 -0.07210 -0.54146 56 3PX -0.11613 -0.07661 -0.13816 -0.05701 0.14023 57 3PY -0.40848 0.30039 -0.02507 -0.02466 -0.24664 58 3PZ -0.01815 0.01619 0.10386 0.08832 -0.09947 59 4XX 0.05861 -0.05400 -0.03413 -0.01339 0.09908 60 4YY -0.16253 0.14830 0.03449 0.03572 -0.15045 61 4ZZ 0.18018 -0.22800 -0.01147 0.00511 0.08031 62 4XY -0.03912 -0.06177 -0.05128 -0.07676 0.11438 63 4XZ 0.03346 -0.15816 0.06352 0.04864 0.11897 64 4YZ -0.04110 0.05228 0.02809 0.03170 -0.09230 65 7 O 1S 0.01672 0.03423 0.00351 0.00525 -0.01772 66 2S 0.31757 0.21104 -0.07633 0.00126 -0.19113 67 2PX 0.00728 -0.04126 -0.03338 -0.01514 0.02101 68 2PY -0.03191 0.02009 0.00969 -0.00921 -0.00169 69 2PZ 0.00071 -0.00686 0.01973 -0.00431 -0.01403 70 3S -1.01825 -0.87056 0.11884 -0.07206 0.54146 71 3PX -0.11606 0.07669 0.13823 -0.05672 -0.14029 72 3PY 0.40849 0.30017 -0.02508 0.02466 -0.24667 73 3PZ -0.01816 -0.01611 -0.10403 0.08809 0.09954 74 4XX 0.05865 0.05396 0.03413 -0.01331 -0.09910 75 4YY -0.16254 -0.14823 -0.03454 0.03561 0.15051 76 4ZZ 0.18017 0.22795 0.01145 0.00515 -0.08032 77 4XY 0.03907 -0.06181 -0.05139 0.07661 0.11443 78 4XZ 0.03353 0.15816 -0.06359 0.04856 -0.11890 79 4YZ 0.04111 0.05221 0.02814 -0.03161 -0.09231 80 8 C 1S 0.02364 0.02329 -0.05017 0.03811 -0.00716 81 2S -0.05184 0.08745 0.02079 -0.08341 0.14491 82 2PX 0.11306 0.07836 0.00319 0.15153 -0.07214 83 2PY -0.10394 0.01490 -0.20702 -0.05632 0.03672 84 2PZ -0.09529 -0.05599 0.01571 -0.11312 0.04037 85 3S -0.38480 -1.61400 1.00874 -0.72881 -0.34793 86 3PX 0.22015 0.24520 0.00558 0.28602 0.05572 87 3PY 0.02509 0.41256 -0.76021 -0.23906 0.50825 88 3PZ -0.10810 -0.33122 -0.21439 -0.22854 0.18239 89 4XX -0.08068 -0.03257 -0.36479 -0.11568 -0.03858 90 4YY -0.02766 -0.05019 0.63544 0.13717 -0.07440 91 4ZZ 0.18310 0.10433 -0.40288 0.04523 0.03803 92 4XY 0.17960 -0.06898 -0.07948 0.17798 -0.27700 93 4XZ 0.12842 -0.00581 0.03975 0.28820 -0.22644 94 4YZ -0.10541 0.03967 0.12646 -0.16653 0.25677 95 9 C 1S -0.05187 -0.04733 -0.00866 0.00431 0.01676 96 2S 0.03276 -0.51742 0.17122 -0.01750 -0.16118 97 2PX -0.01496 -0.05985 -0.04451 0.16367 -0.07144 98 2PY -0.13887 0.01881 -0.08510 0.07741 0.06867 99 2PZ 0.17559 0.16451 0.09834 -0.28875 0.15726 100 3S 1.38439 3.08785 0.07185 -0.43001 0.39013 101 3PX 0.01761 0.12309 0.28576 0.59459 -0.20861 102 3PY -0.62320 -1.63689 0.09098 0.12698 -0.39701 103 3PZ 0.36037 0.49332 0.09794 -0.92073 0.24788 104 4XX -0.08004 -0.19302 -0.16693 0.36217 -0.24837 105 4YY -0.39047 0.18058 0.03177 -0.23684 0.09164 106 4ZZ 0.40199 0.08666 0.16503 -0.19513 0.24048 107 4XY 0.08041 -0.01498 -0.21637 -0.30896 0.00551 108 4XZ -0.56973 -0.16834 0.11288 -0.15590 0.26319 109 4YZ -0.18064 -0.21320 -0.00757 0.62535 -0.03736 110 10 C 1S 0.03545 0.09154 -0.00452 -0.02787 0.05071 111 2S 0.11398 0.31512 -0.01581 0.05848 0.06236 112 2PX -0.08418 -0.03368 -0.02758 0.10001 -0.01240 113 2PY -0.28055 0.20391 -0.11845 0.06384 0.25804 114 2PZ 0.27849 0.11104 0.00535 -0.24042 0.01530 115 3S -1.08629 -4.71645 0.53079 1.12681 -1.95228 116 3PX -0.13954 -0.70212 -0.16136 0.14367 -0.11789 117 3PY -0.01479 1.45986 -0.51999 0.41011 0.73495 118 3PZ 0.59032 1.69756 0.02986 -0.50752 0.52671 119 4XX 0.27035 0.51689 -0.15063 -0.09643 0.23074 120 4YY -0.13477 -0.47749 0.23371 -0.19850 -0.48609 121 4ZZ -0.18668 -0.06286 -0.02517 0.41934 0.26883 122 4XY -0.08680 0.09039 -0.27897 0.08751 -0.29924 123 4XZ 0.00776 0.33025 0.25961 -0.31821 0.14641 124 4YZ 0.36437 -0.17759 0.24247 -0.16985 -0.00237 125 11 C 1S 0.03544 -0.09154 0.00455 -0.02785 -0.05072 126 2S 0.11403 -0.31516 0.01578 0.05853 -0.06230 127 2PX -0.08414 0.03371 0.02744 0.10005 0.01248 128 2PY 0.28060 0.20388 -0.11844 -0.06415 0.25798 129 2PZ 0.27845 -0.11107 -0.00507 -0.24042 -0.01546 130 3S -1.08605 4.71652 -0.53229 1.12527 1.95269 131 3PX -0.13941 0.70222 0.16114 0.14387 0.11798 132 3PY 0.01491 1.45967 -0.51937 -0.41126 0.73473 133 3PZ 0.59023 -1.69767 -0.02914 -0.50733 -0.52693 134 4XX 0.27036 -0.51689 0.15065 -0.09613 -0.23085 135 4YY -0.13477 0.47748 -0.23327 -0.19901 0.48608 136 4ZZ -0.18672 0.06288 0.02448 0.41945 -0.26867 137 4XY 0.08662 0.09047 -0.27892 -0.08786 -0.29922 138 4XZ 0.00755 -0.33024 -0.25907 -0.31859 -0.14651 139 4YZ -0.36432 -0.17757 0.24237 0.17034 -0.00231 140 12 C 1S -0.05187 0.04733 0.00867 0.00433 -0.01675 141 2S 0.03271 0.51739 -0.17122 -0.01788 0.16116 142 2PX -0.01494 0.05985 0.04424 0.16374 0.07152 143 2PY 0.13886 0.01878 -0.08503 -0.07761 0.06861 144 2PZ 0.17553 -0.16451 -0.09791 -0.28885 -0.15740 145 3S 1.38413 -3.08777 -0.07161 -0.42984 -0.39034 146 3PX 0.01752 -0.12315 -0.28678 0.59411 0.20886 147 3PY 0.62307 -1.63686 0.09099 -0.12673 -0.39705 148 3PZ 0.36031 -0.49328 -0.09663 -0.92080 -0.24813 149 4XX -0.07986 0.19299 0.16637 0.36243 0.24859 150 4YY -0.39049 -0.18054 -0.03118 -0.23697 -0.09167 151 4ZZ 0.40184 -0.08666 -0.16489 -0.19525 -0.24067 152 4XY -0.08060 -0.01497 -0.21689 0.30858 0.00561 153 4XZ -0.56982 0.16838 -0.11238 -0.15603 -0.26318 154 4YZ 0.18071 -0.21321 -0.00662 -0.62534 -0.03759 155 13 C 1S 0.02363 -0.02329 0.05009 0.03820 0.00717 156 2S -0.05206 -0.08741 -0.02061 -0.08331 -0.14496 157 2PX 0.11311 -0.07837 -0.00348 0.15152 0.07221 158 2PY 0.10390 0.01491 -0.20714 0.05595 0.03673 159 2PZ -0.09529 0.05599 -0.01544 -0.11312 -0.04041 160 3S -0.38423 1.61388 -1.00738 -0.73094 0.34769 161 3PX 0.21984 -0.24519 -0.00611 0.28615 -0.05561 162 3PY -0.02498 0.41262 -0.76057 0.23748 0.50830 163 3PZ -0.10815 0.33108 0.21498 -0.22821 -0.18260 164 4XX -0.08075 0.03260 0.36501 -0.11522 0.03852 165 4YY -0.02772 0.05021 -0.63564 0.13615 0.07454 166 4ZZ 0.18330 -0.10440 0.40270 0.04597 -0.03808 167 4XY -0.17971 -0.06897 -0.07909 -0.17797 -0.27705 168 4XZ 0.12836 0.00586 -0.04027 0.28806 0.22661 169 4YZ 0.10551 0.03959 0.12639 0.16661 0.25678 170 14 H 1S -0.04125 0.10358 0.07555 -0.00893 0.08902 171 2S -0.03338 0.00445 -0.00870 0.00810 -0.14022 172 15 H 1S 0.20996 -0.06281 -0.04407 0.13695 -0.01774 173 2S 0.01892 0.30918 0.07308 -0.07345 0.11233 174 16 H 1S 0.21000 0.06277 0.04376 0.13702 0.01777 175 2S 0.01886 -0.30913 -0.07297 -0.07351 -0.11232 176 17 H 1S -0.07244 -0.00801 -0.07826 -0.04891 -0.10662 177 2S 0.06222 -0.05627 0.08954 -0.01756 0.04154 178 18 H 1S -0.09754 -0.21308 0.07191 -0.12870 0.03621 179 2S -0.06968 0.54918 -0.07531 0.11427 0.11655 180 19 H 1S -0.09756 0.21309 -0.07167 -0.12879 -0.03624 181 2S -0.06971 -0.54920 0.07513 0.11443 -0.11654 182 20 H 1S -0.06604 -0.04618 -0.13311 -0.00822 0.12060 183 2S 0.08301 -0.01453 0.03320 -0.03141 -0.22321 184 21 H 1S -0.06605 0.04621 0.13315 -0.00795 -0.12062 185 2S 0.08291 0.01448 -0.03314 -0.03161 0.22318 186 22 H 1S -0.04123 -0.10358 -0.07552 -0.00898 -0.08903 187 2S -0.03329 -0.00445 0.00868 0.00807 0.14022 188 23 H 1S -0.07227 0.00806 0.07836 -0.04882 0.10661 189 2S 0.06225 0.05624 -0.08951 -0.01766 -0.04157 171 172 173 174 175 V V V V V Eigenvalues -- 2.73517 2.75551 2.83976 2.85337 2.86959 1 1 C 1S 0.05042 0.00000 0.00000 0.00001 -0.08259 2 2S -0.06205 0.00003 -0.00001 0.00001 0.15469 3 2PX -0.15251 0.00000 0.00000 -0.00002 0.27038 4 2PY -0.00001 -0.28418 0.45984 -0.46973 -0.00005 5 2PZ 0.14940 0.00000 0.00002 0.00002 -0.25164 6 3S -1.25089 -0.00005 -0.00005 -0.00025 1.98898 7 3PX -0.18397 -0.00005 -0.00001 -0.00011 0.40566 8 3PY -0.00001 -0.33189 0.43707 -0.27010 -0.00002 9 3PZ 0.10877 -0.00001 0.00003 0.00000 -0.33447 10 4XX 0.43618 -0.00001 0.00001 0.00001 -0.28381 11 4YY -0.76219 0.00000 0.00001 -0.00004 0.46049 12 4ZZ 0.41404 0.00000 -0.00002 0.00003 -0.25613 13 4XY -0.00003 -0.31302 0.30546 -0.44994 -0.00004 14 4XZ -0.02230 0.00000 0.00001 0.00002 -0.18880 15 4YZ -0.00003 0.23912 -0.37362 0.27578 0.00005 16 2 C 1S 0.03032 -0.01236 -0.04038 0.11356 0.03981 17 2S -0.05146 -0.01274 -0.14440 0.92958 -0.15551 18 2PX 0.24509 -0.08833 0.00953 0.24716 0.34736 19 2PY -0.16268 -0.17997 -0.28858 0.14065 -0.10569 20 2PZ -0.12039 -0.03924 -0.05541 0.01629 -0.20703 21 3S -0.68138 0.46311 1.88367 -6.26171 -1.13994 22 3PX 0.20696 -0.08357 -0.24662 0.80044 0.47138 23 3PY -0.18344 -0.61058 -0.88840 2.33367 -0.35621 24 3PZ -0.19767 -0.08159 0.46456 -2.16617 -0.37059 25 4XX -0.04173 -0.25470 -0.24362 0.00568 -0.26439 26 4YY -0.04334 0.45799 0.58745 -0.28983 0.21202 27 4ZZ 0.11683 -0.10489 -0.27824 0.08917 0.00465 28 4XY 0.23986 0.01264 -0.46109 -0.16848 0.17648 29 4XZ 0.18037 -0.14841 -0.01715 0.35311 0.40165 30 4YZ -0.14906 -0.15672 0.38860 0.44565 -0.12408 31 3 C 1S 0.03032 0.01236 0.04037 -0.11357 0.03978 32 2S -0.05145 0.01265 0.14443 -0.92960 -0.15570 33 2PX 0.24507 0.08828 -0.00955 -0.24725 0.34732 34 2PY 0.16266 -0.18001 -0.28859 0.14063 0.10570 35 2PZ -0.12036 0.03925 0.05543 -0.01625 -0.20700 36 3S -0.68143 -0.46294 -1.88364 6.26205 -1.13867 37 3PX 0.20705 0.08358 0.24660 -0.80063 0.47124 38 3PY 0.18327 -0.61058 -0.88840 2.33355 0.35661 39 3PZ -0.19770 0.08164 -0.46456 2.16628 -0.37008 40 4XX -0.04175 0.25472 0.24365 -0.00558 -0.26440 41 4YY -0.04340 -0.45796 -0.58749 0.28977 0.21203 42 4ZZ 0.11690 0.10489 0.27825 -0.08917 0.00469 43 4XY -0.23991 0.01267 -0.46106 -0.16843 -0.17656 44 4XZ 0.18033 0.14838 0.01711 -0.35320 0.40157 45 4YZ 0.14903 -0.15672 0.38859 0.44560 0.12420 46 4 H 1S -0.08212 0.00000 0.00000 0.00000 0.00111 47 2S 0.18917 -0.00002 0.00000 -0.00002 -0.13784 48 5 H 1S -0.07394 0.00002 0.00000 0.00002 -0.04683 49 2S 0.21981 0.00000 -0.00001 0.00003 -0.13567 50 6 O 1S -0.05282 0.01152 -0.03961 0.02078 -0.00727 51 2S -0.47229 0.20322 -0.30017 0.88299 -0.09016 52 2PX 0.00563 -0.01334 0.02570 0.05145 -0.06061 53 2PY 0.05162 -0.01095 0.01317 0.05742 0.05715 54 2PZ 0.00011 0.02567 -0.02155 -0.00537 0.04160 55 3S 1.73668 -0.58371 1.25622 -2.88377 0.31969 56 3PX 0.18120 0.12571 -0.01427 -0.70721 1.16777 57 3PY 0.37616 -0.21427 0.35953 -0.98740 -0.34360 58 3PZ -0.04139 -0.16766 0.10899 0.10407 -0.79043 59 4XX 0.24448 0.10106 0.08379 -0.02788 0.35608 60 4YY -0.40951 -0.14953 -0.08196 -0.28368 -0.33295 61 4ZZ -0.07520 0.03480 -0.17904 0.23018 0.00723 62 4XY -0.18840 0.17386 -0.41460 -0.10615 0.65173 63 4XZ -0.58798 0.05757 -0.23033 0.13460 -0.23644 64 4YZ 0.19212 -0.13086 0.28753 -0.11536 -0.45846 65 7 O 1S -0.05282 -0.01152 0.03962 -0.02077 -0.00728 66 2S -0.47234 -0.20321 0.30017 -0.88298 -0.09036 67 2PX 0.00562 0.01334 -0.02569 -0.05145 -0.06062 68 2PY -0.05162 -0.01095 0.01318 0.05743 -0.05714 69 2PZ 0.00011 -0.02567 0.02155 0.00536 0.04160 70 3S 1.73676 0.58363 -1.25624 2.88368 0.32032 71 3PX 0.18123 -0.12578 0.01422 0.70694 1.16792 72 3PY -0.37619 -0.21427 0.35951 -0.98746 0.34341 73 3PZ -0.04141 0.16770 -0.10891 -0.10395 -0.79046 74 4XX 0.24449 -0.10108 -0.08380 0.02779 0.35604 75 4YY -0.40947 0.14957 0.08198 0.28379 -0.33289 76 4ZZ -0.07523 -0.03479 0.17904 -0.23017 0.00725 77 4XY 0.18840 0.17389 -0.41457 -0.10599 -0.65175 78 4XZ -0.58800 -0.05750 0.23036 -0.13454 -0.23650 79 4YZ -0.19214 -0.13086 0.28750 -0.11541 0.45842 80 8 C 1S 0.00454 0.04134 0.00243 0.02723 0.01281 81 2S 0.04356 0.28767 -0.00109 0.15214 0.08682 82 2PX -0.00264 0.15494 0.02034 0.07646 0.00750 83 2PY -0.00292 -0.13801 -0.01691 0.03677 -0.03039 84 2PZ -0.00174 -0.13650 -0.00727 -0.02577 -0.02309 85 3S -0.14510 -2.60757 -0.15712 -1.64868 -0.37236 86 3PX 0.08761 0.94471 0.03265 0.10420 0.22460 87 3PY -0.02637 -0.00386 -0.05269 0.51350 -0.02989 88 3PZ -0.02858 -0.67432 -0.05191 -0.30831 -0.05841 89 4XX -0.00453 -0.21981 -0.05852 0.06480 -0.03622 90 4YY 0.01398 0.38230 0.06786 -0.12484 0.02591 91 4ZZ -0.01386 -0.15588 0.01087 0.06277 0.01053 92 4XY 0.00885 0.08380 -0.01224 -0.00058 0.02815 93 4XZ 0.02306 0.25797 -0.01071 -0.03215 0.04838 94 4YZ 0.00773 -0.09508 0.00403 0.03287 -0.00379 95 9 C 1S -0.00359 -0.08033 0.00171 -0.05320 -0.00934 96 2S -0.05600 -0.88636 -0.07846 -0.90321 -0.07457 97 2PX 0.00523 0.07531 0.01095 -0.03428 -0.00022 98 2PY 0.00893 0.00327 0.00636 0.08644 0.01452 99 2PZ -0.01715 0.11322 0.06096 0.02168 -0.02443 100 3S 0.13278 4.65247 0.31855 2.77949 0.31431 101 3PX 0.01520 0.39303 0.07785 -0.38069 0.10303 102 3PY -0.00244 -2.15529 -0.18957 -1.31952 -0.12049 103 3PZ -0.12183 0.18122 -0.00091 0.23324 -0.25044 104 4XX 0.02254 0.05508 -0.03765 0.14034 0.04428 105 4YY 0.01994 0.16921 0.03749 0.04584 -0.02560 106 4ZZ -0.02508 0.00323 0.06232 0.05541 -0.01562 107 4XY -0.03725 -0.15447 -0.03394 0.16466 -0.05531 108 4XZ 0.02219 -0.41424 -0.02569 -0.02811 -0.01747 109 4YZ 0.01660 -0.16455 -0.04061 -0.08172 0.06357 110 10 C 1S -0.00376 0.04721 0.01113 0.00235 -0.00771 111 2S -0.06091 0.33425 0.07621 -0.17609 0.05107 112 2PX 0.00348 -0.02729 -0.00421 -0.03764 -0.01411 113 2PY 0.02547 -0.12733 -0.02848 -0.01482 -0.00377 114 2PZ -0.01261 0.13723 0.01821 0.11985 -0.01989 115 3S 0.12436 -3.80772 -0.53874 -1.21899 0.09632 116 3PX 0.00074 -0.82278 -0.06828 -0.34845 0.03211 117 3PY -0.00979 0.73716 0.16487 -0.06307 0.07430 118 3PZ -0.06286 1.92315 0.28318 0.62628 -0.05450 119 4XX -0.01221 0.19192 0.01811 0.08915 -0.02497 120 4YY 0.01245 0.18517 0.04498 -0.03320 -0.04339 121 4ZZ 0.02057 -0.37521 -0.05670 -0.03427 0.02881 122 4XY 0.01921 0.18326 -0.03795 0.11857 0.01422 123 4XZ 0.02531 0.15628 0.02283 0.08019 0.00255 124 4YZ -0.02696 -0.03409 0.00737 0.00910 -0.02892 125 11 C 1S -0.00378 -0.04721 -0.01113 -0.00235 -0.00772 126 2S -0.06101 -0.33419 -0.07619 0.17605 0.05110 127 2PX 0.00349 0.02729 0.00421 0.03764 -0.01410 128 2PY -0.02546 -0.12730 -0.02849 -0.01482 0.00377 129 2PZ -0.01261 -0.13720 -0.01821 -0.11983 -0.01992 130 3S 0.12506 3.80758 0.53871 1.21898 0.09695 131 3PX 0.00079 0.82280 0.06830 0.34838 0.03229 132 3PY 0.00992 0.73689 0.16484 -0.06312 -0.07423 133 3PZ -0.06313 -1.92306 -0.28318 -0.62625 -0.05485 134 4XX -0.01227 -0.19186 -0.01812 -0.08912 -0.02502 135 4YY 0.01249 -0.18523 -0.04497 0.03320 -0.04337 136 4ZZ 0.02060 0.37518 0.05670 0.03425 0.02882 137 4XY -0.01920 0.18326 -0.03795 0.11858 -0.01420 138 4XZ 0.02528 -0.15631 -0.02283 -0.08017 0.00252 139 4YZ 0.02695 -0.03408 0.00739 0.00908 0.02893 140 12 C 1S -0.00359 0.08032 -0.00171 0.05320 -0.00933 141 2S -0.05591 0.88639 0.07844 0.90323 -0.07424 142 2PX 0.00523 -0.07531 -0.01095 0.03429 -0.00022 143 2PY -0.00894 0.00328 0.00636 0.08645 -0.01450 144 2PZ -0.01718 -0.11320 -0.06096 -0.02166 -0.02444 145 3S 0.13228 -4.65234 -0.31852 -2.77954 0.31315 146 3PX 0.01524 -0.39322 -0.07789 0.38062 0.10309 147 3PY 0.00226 -2.15514 -0.18957 -1.31956 0.11992 148 3PZ -0.12189 -0.18104 0.00092 -0.23306 -0.25048 149 4XX 0.02255 -0.05515 0.03766 -0.14037 0.04427 150 4YY 0.01992 -0.16923 -0.03748 -0.04585 -0.02566 151 4ZZ -0.02508 -0.00316 -0.06233 -0.05536 -0.01565 152 4XY 0.03725 -0.15447 -0.03395 0.16465 0.05531 153 4XZ 0.02221 0.41416 0.02570 0.02808 -0.01745 154 4YZ -0.01662 -0.16457 -0.04062 -0.08168 -0.06358 155 13 C 1S 0.00454 -0.04133 -0.00243 -0.02723 0.01280 156 2S 0.04359 -0.28770 0.00108 -0.15210 0.08674 157 2PX -0.00265 -0.15494 -0.02034 -0.07647 0.00749 158 2PY 0.00291 -0.13798 -0.01692 0.03678 0.03038 159 2PZ -0.00174 0.13651 0.00727 0.02577 -0.02308 160 3S -0.14512 2.60758 0.15713 1.64871 -0.37164 161 3PX 0.08757 -0.94477 -0.03266 -0.10428 0.22437 162 3PY 0.02632 -0.00376 -0.05268 0.51355 0.03005 163 3PZ -0.02850 0.67417 0.05192 0.30819 -0.05823 164 4XX -0.00450 0.21988 0.05852 -0.06480 -0.03622 165 4YY 0.01393 -0.38231 -0.06785 0.12482 0.02589 166 4ZZ -0.01385 0.15584 -0.01087 -0.06280 0.01055 167 4XY -0.00884 0.08374 -0.01223 -0.00058 -0.02816 168 4XZ 0.02307 -0.25796 0.01072 0.03215 0.04836 169 4YZ -0.00774 -0.09494 0.00404 0.03280 0.00380 170 14 H 1S -0.00480 0.09205 0.03580 0.08314 -0.00107 171 2S -0.00661 0.00361 0.00521 0.12898 -0.04154 172 15 H 1S -0.03804 -0.10998 -0.01649 -0.03229 -0.00170 173 2S 0.02065 0.51367 0.09166 0.21563 0.03587 174 16 H 1S -0.03801 0.11001 0.01648 0.03228 -0.00167 175 2S 0.02062 -0.51365 -0.09167 -0.21562 0.03576 176 17 H 1S 0.03281 -0.14208 0.00258 -0.03228 0.03991 177 2S -0.03618 -0.01425 -0.02354 -0.01046 -0.03337 178 18 H 1S 0.02353 -0.10252 -0.00274 -0.03395 0.00219 179 2S -0.00931 0.49598 0.08150 0.12649 0.02669 180 19 H 1S 0.02355 0.10249 0.00274 0.03394 0.00219 181 2S -0.00935 -0.49603 -0.08150 -0.12652 0.02660 182 20 H 1S -0.00037 0.14494 -0.20816 -0.31685 0.03294 183 2S 0.07340 -0.23125 -0.09025 0.78275 0.04774 184 21 H 1S -0.00033 -0.14497 0.20815 0.31687 0.03301 185 2S 0.07348 0.23126 0.09026 -0.78279 0.04761 186 22 H 1S -0.00481 -0.09206 -0.03580 -0.08315 -0.00109 187 2S -0.00660 -0.00360 -0.00520 -0.12896 -0.04152 188 23 H 1S 0.03281 0.14209 -0.00258 0.03229 0.03997 189 2S -0.03622 0.01420 0.02353 0.01046 -0.03343 176 177 178 179 180 V V V V V Eigenvalues -- 2.93931 3.12533 3.13301 4.01600 4.11849 1 1 C 1S 0.00000 0.00000 0.00000 -0.13145 -0.00006 2 2S -0.00002 0.00001 0.00000 1.11660 0.00037 3 2PX -0.00001 0.00001 0.00000 -0.15421 -0.00003 4 2PY -0.02641 0.25731 0.09703 0.00000 -0.07444 5 2PZ 0.00000 0.00001 0.00000 0.11640 0.00003 6 3S -0.00001 0.00002 0.00001 -1.95638 -0.00010 7 3PX 0.00001 -0.00001 -0.00001 -0.64052 -0.00012 8 3PY -0.03700 0.69851 0.26852 0.00005 -0.34611 9 3PZ 0.00002 0.00000 0.00000 0.59626 0.00004 10 4XX 0.00000 0.00000 0.00000 -0.63992 -0.00023 11 4YY 0.00000 0.00001 0.00000 -0.47648 -0.00022 12 4ZZ 0.00001 -0.00002 0.00000 -0.63101 -0.00024 13 4XY -0.04637 0.30723 0.11956 -0.00001 0.03938 14 4XZ 0.00000 0.00000 0.00000 0.05110 0.00000 15 4YZ 0.03298 -0.25657 -0.09294 0.00002 -0.08660 16 2 C 1S 0.00290 0.06926 0.01942 -0.01859 -0.07720 17 2S 0.04292 0.26038 0.14852 0.32975 0.99374 18 2PX 0.00005 0.36365 0.15163 0.05867 0.15796 19 2PY 0.02690 -0.22976 -0.07304 -0.05875 0.10130 20 2PZ 0.01857 -0.15075 -0.02999 -0.00455 -0.03993 21 3S -0.08902 -3.36818 -1.06775 -0.99233 -3.18912 22 3PX -0.14283 1.18805 0.44300 0.41097 1.44429 23 3PY 0.02880 0.47461 0.06482 -0.11038 0.70249 24 3PZ 0.00483 -1.60055 -0.62196 -0.36656 -1.62326 25 4XX 0.01014 -0.37849 -0.13133 -0.09795 -0.51288 26 4YY -0.04031 0.29133 0.09253 -0.10257 -0.56161 27 4ZZ 0.02492 0.06367 -0.01687 -0.07315 -0.40007 28 4XY -0.08201 0.40197 0.15434 -0.08060 -0.00839 29 4XZ -0.01222 0.41416 0.16361 0.07093 0.14482 30 4YZ 0.09616 -0.30486 -0.09574 0.04945 0.02579 31 3 C 1S -0.00290 -0.06926 -0.01942 -0.01861 0.07730 32 2S -0.04292 -0.26049 -0.14856 0.33002 -0.99434 33 2PX -0.00007 -0.36367 -0.15163 0.05871 -0.15797 34 2PY 0.02690 -0.22977 -0.07304 0.05872 0.10129 35 2PZ -0.01856 0.15072 0.02998 -0.00455 0.03995 36 3S 0.08909 3.36830 1.06780 -0.99327 3.18855 37 3PX 0.14284 -1.18805 -0.44302 0.41139 -1.44412 38 3PY 0.02876 0.47457 0.06481 0.11006 0.70247 39 3PZ -0.00484 1.60056 0.62197 -0.36697 1.62304 40 4XX -0.01013 0.37853 0.13134 -0.09808 0.51332 41 4YY 0.04030 -0.29129 -0.09252 -0.10273 0.56197 42 4ZZ -0.02491 -0.06370 0.01686 -0.07325 0.40044 43 4XY -0.08201 0.40199 0.15435 0.08060 -0.00835 44 4XZ 0.01221 -0.41413 -0.16360 0.07098 -0.14479 45 4YZ 0.09616 -0.30486 -0.09574 -0.04945 0.02578 46 4 H 1S 0.00000 0.00000 0.00000 0.23503 0.00004 47 2S 0.00001 -0.00001 -0.00001 -0.01744 -0.00006 48 5 H 1S -0.00001 0.00000 0.00000 0.25151 0.00005 49 2S -0.00001 0.00001 -0.00001 -0.09884 -0.00004 50 6 O 1S -0.00443 -0.00919 0.00191 -0.38959 0.39082 51 2S 0.02119 0.49462 0.15955 -0.43063 0.61558 52 2PX 0.02100 0.00789 -0.00031 -0.05887 0.07205 53 2PY -0.00402 -0.03186 -0.01290 -0.13652 0.16009 54 2PZ -0.00726 -0.00347 -0.00626 0.01876 -0.01283 55 3S 0.02705 -1.64354 -0.61157 4.80140 -5.38317 56 3PX 0.02482 -1.40704 -0.51273 0.23225 -0.97164 57 3PY -0.01052 -0.08641 -0.01476 0.99277 -0.85548 58 3PZ -0.04648 0.82516 0.31469 -0.03307 0.42821 59 4XX 0.02231 -0.53932 -0.18464 -1.22776 1.10364 60 4YY -0.06288 0.28925 0.11940 -1.14637 1.23243 61 4ZZ 0.01083 -0.09751 -0.00991 -1.33281 1.34735 62 4XY 0.02574 -0.42994 -0.15250 -0.05124 -0.17006 63 4XZ -0.03080 0.33194 0.12354 -0.10175 0.23750 64 4YZ -0.01531 0.31214 0.10800 0.08758 0.07268 65 7 O 1S 0.00443 0.00919 -0.00191 -0.38948 -0.39094 66 2S -0.02118 -0.49460 -0.15954 -0.43048 -0.61575 67 2PX -0.02099 -0.00788 0.00031 -0.05885 -0.07209 68 2PY -0.00401 -0.03186 -0.01291 0.13648 0.16013 69 2PZ 0.00726 0.00348 0.00626 0.01877 0.01286 70 3S -0.02707 1.64350 0.61153 4.79992 5.38475 71 3PX -0.02487 1.40701 0.51272 0.23200 0.97171 72 3PY -0.01055 -0.08637 -0.01474 -0.99252 -0.85579 73 3PZ 0.04649 -0.82522 -0.31471 -0.03302 -0.42829 74 4XX -0.02232 0.53928 0.18463 -1.22745 -1.10407 75 4YY 0.06290 -0.28928 -0.11940 -1.14601 -1.23276 76 4ZZ -0.01084 0.09757 0.00994 -1.33243 -1.34775 77 4XY 0.02575 -0.42993 -0.15250 0.05129 -0.16999 78 4XZ 0.03081 -0.33197 -0.12356 -0.10169 -0.23752 79 4YZ -0.01531 0.31215 0.10800 -0.08759 0.07264 80 8 C 1S 0.00088 0.03661 -0.02760 -0.02741 -0.00503 81 2S -0.01450 0.25625 0.05975 0.30900 0.52321 82 2PX 0.08832 0.05558 -0.08973 0.00686 0.01758 83 2PY -0.13241 -0.02758 0.04816 -0.02600 0.00447 84 2PZ -0.07897 -0.06376 0.05677 -0.01787 -0.05321 85 3S -0.18124 -1.84099 0.68531 -0.23939 -1.54085 86 3PX 0.52504 0.63496 -0.08540 0.19659 0.68744 87 3PY -0.73818 0.34499 -0.00742 -0.02251 0.42073 88 3PZ -0.18522 -0.23474 0.14217 -0.07418 -0.16148 89 4XX -0.23668 -0.04137 0.04202 -0.16960 -0.17487 90 4YY 0.36500 0.00440 0.02377 -0.11396 -0.17706 91 4ZZ -0.14131 0.01610 -0.17399 -0.14352 -0.15394 92 4XY 0.08611 0.08464 -0.24906 0.01409 0.00090 93 4XZ 0.21632 0.08023 -0.07127 0.03060 0.06035 94 4YZ -0.08448 -0.04796 0.17613 0.00358 -0.00079 95 9 C 1S 0.00602 -0.04525 0.03698 -0.01057 -0.01865 96 2S -0.11949 -0.49868 -0.18485 -0.10362 -0.51363 97 2PX 0.15153 0.00407 0.02836 -0.01318 -0.02047 98 2PY 0.12278 0.03579 0.08269 0.01725 0.00720 99 2PZ -0.30073 0.03019 -0.19960 -0.00832 0.05426 100 3S -0.65524 2.16782 -1.10171 0.41977 1.80367 101 3PX 0.67636 0.03464 -0.23956 0.10984 0.01512 102 3PY 0.18696 -1.05850 0.46192 -0.20926 -1.03297 103 3PZ -1.25641 -0.10273 -0.18392 -0.15750 -0.05373 104 4XX 0.22910 0.13317 0.02535 0.03064 0.14761 105 4YY -0.05644 -0.13464 0.46214 -0.01626 0.08916 106 4ZZ -0.23707 0.13841 -0.36448 0.01323 0.13807 107 4XY -0.28316 0.00936 -0.00698 -0.01886 0.01937 108 4XZ -0.01309 -0.16936 0.39920 -0.00709 -0.08661 109 4YZ 0.53983 0.02844 -0.00125 0.03829 -0.01430 110 10 C 1S -0.00506 0.01728 -0.05135 0.02064 -0.05332 111 2S -0.01829 -0.18449 0.03350 -0.19711 0.54058 112 2PX 0.08164 -0.01305 0.00570 -0.00671 -0.05298 113 2PY 0.40688 0.03904 -0.06037 0.02940 0.05012 114 2PZ -0.23151 0.07092 -0.07868 -0.00273 0.05129 115 3S 0.30568 -1.13701 1.67276 -0.05281 -1.17423 116 3PX 0.24307 -0.32811 0.33133 -0.05230 -0.18386 117 3PY 1.30895 0.31507 -0.40943 -0.02454 0.35273 118 3PZ -0.99162 0.47363 -0.72983 0.01620 0.61378 119 4XX 0.02870 0.14857 -0.29093 0.09779 -0.18979 120 4YY -0.64778 -0.16664 0.33228 0.09607 -0.38768 121 4ZZ 0.59840 0.11325 -0.11914 0.09011 -0.31415 122 4XY 0.17259 -0.00968 0.21340 0.01657 -0.01125 123 4XZ -0.24738 -0.00183 0.06956 0.03140 0.05287 124 4YZ -0.34433 0.21646 -0.67753 -0.00205 0.03136 125 11 C 1S 0.00506 -0.01728 0.05134 0.02064 0.05332 126 2S 0.01830 0.18451 -0.03349 -0.19720 -0.54066 127 2PX -0.08160 0.01306 -0.00570 -0.00671 0.05296 128 2PY 0.40691 0.03905 -0.06039 -0.02940 0.05012 129 2PZ 0.23148 -0.07091 0.07866 -0.00273 -0.05124 130 3S -0.30559 1.13696 -1.67270 -0.05273 1.17418 131 3PX -0.24295 0.32811 -0.33137 -0.05242 0.18389 132 3PY 1.30900 0.31501 -0.40933 0.02453 0.35273 133 3PZ 0.99151 -0.47362 0.72982 0.01621 -0.61382 134 4XX -0.02867 -0.14857 0.29095 0.09780 0.18981 135 4YY 0.64769 0.16666 -0.33240 0.09610 0.38770 136 4ZZ -0.59835 -0.11329 0.11922 0.09014 0.31412 137 4XY 0.17268 -0.00965 0.21333 -0.01657 -0.01124 138 4XZ 0.24733 0.00187 -0.06964 0.03141 -0.05284 139 4YZ -0.34446 0.21642 -0.67747 0.00204 0.03133 140 12 C 1S -0.00601 0.04525 -0.03697 -0.01058 0.01872 141 2S 0.11950 0.49873 0.18488 -0.10367 0.51311 142 2PX -0.15152 -0.00406 -0.02835 -0.01320 0.02045 143 2PY 0.12281 0.03579 0.08270 -0.01727 0.00718 144 2PZ 0.30072 -0.03018 0.19959 -0.00833 -0.05424 145 3S 0.65514 -2.16791 1.10152 0.42004 -1.80375 146 3PX -0.67642 -0.03472 0.23960 0.11000 -0.01525 147 3PY 0.18709 -1.05843 0.46186 0.20945 -1.03281 148 3PZ 1.25629 0.10289 0.18394 -0.15758 0.05388 149 4XX -0.22915 -0.13321 -0.02531 0.03066 -0.14735 150 4YY 0.05654 0.13464 -0.46213 -0.01629 -0.08884 151 4ZZ 0.23702 -0.13839 0.36442 0.01322 -0.13776 152 4XY -0.28316 0.00939 -0.00705 0.01886 0.01934 153 4XZ 0.01313 0.16933 -0.39919 -0.00710 0.08662 154 4YZ 0.53981 0.02841 -0.00115 -0.03830 -0.01428 155 13 C 1S -0.00088 -0.03661 0.02760 -0.02742 0.00515 156 2S 0.01449 -0.25629 -0.05976 0.30917 -0.52395 157 2PX -0.08833 -0.05558 0.08974 0.00688 -0.01757 158 2PY -0.13240 -0.02757 0.04814 0.02599 0.00447 159 2PZ 0.07897 0.06377 -0.05675 -0.01789 0.05323 160 3S 0.18121 1.84106 -0.68522 -0.23976 1.54047 161 3PX -0.52504 -0.63504 0.08537 0.19669 -0.68751 162 3PY -0.73812 0.34501 -0.00745 0.02249 0.42074 163 3PZ 0.18535 0.23455 -0.14213 -0.07424 0.16123 164 4XX 0.23673 0.04141 -0.04205 -0.16967 0.17537 165 4YY -0.36502 -0.00440 -0.02372 -0.11402 0.17748 166 4ZZ 0.14128 -0.01611 0.17396 -0.14358 0.15439 167 4XY 0.08609 0.08461 -0.24905 -0.01409 0.00087 168 4XZ -0.21633 -0.08024 0.07126 0.03062 -0.06032 169 4YZ -0.08435 -0.04796 0.17615 -0.00358 -0.00079 170 14 H 1S -0.01089 0.02422 -0.00676 0.01522 0.02998 171 2S -0.02657 -0.03968 -0.04687 -0.05965 -0.15182 172 15 H 1S 0.02371 0.05900 -0.21102 0.00421 0.00806 173 2S -0.05566 0.18394 0.03015 0.07244 0.25046 174 16 H 1S -0.02370 -0.05898 0.21102 0.00424 -0.00810 175 2S 0.05566 -0.18391 -0.03016 0.07250 -0.25030 176 17 H 1S -0.02515 -0.10492 -0.07669 0.04950 -0.12492 177 2S -0.03115 0.01931 0.11813 -0.06097 0.04532 178 18 H 1S 0.00890 0.10653 -0.29265 -0.00295 -0.03467 179 2S -0.03767 0.10819 -0.04232 0.01702 0.19382 180 19 H 1S -0.00891 -0.10653 0.29265 -0.00292 0.03468 181 2S 0.03766 -0.10820 0.04233 0.01704 -0.19380 182 20 H 1S -0.06829 0.17333 0.04205 0.09867 -0.05482 183 2S 0.04710 0.22298 0.11358 -0.03208 0.50287 184 21 H 1S 0.06828 -0.17335 -0.04205 0.09866 0.05481 185 2S -0.04713 -0.22300 -0.11358 -0.03189 -0.50285 186 22 H 1S 0.01088 -0.02423 0.00677 0.01524 -0.03004 187 2S 0.02657 0.03972 0.04687 -0.05963 0.15200 188 23 H 1S 0.02516 0.10491 0.07667 0.04948 0.12488 189 2S 0.03118 -0.01937 -0.11813 -0.06099 -0.04531 181 182 183 184 185 V V V V V Eigenvalues -- 4.15138 4.24722 4.28717 4.39000 4.42130 1 1 C 1S 0.05782 -0.15927 -0.35790 0.23979 0.00006 2 2S -0.20006 1.10547 1.91417 -1.38249 -0.00032 3 2PX 0.01770 -0.03391 -0.08228 0.06953 0.00002 4 2PY -0.00002 0.00001 0.00000 0.00001 -0.03058 5 2PZ 0.00443 0.08261 0.06673 -0.00924 0.00000 6 3S -0.40759 0.28922 2.15363 -1.68368 -0.00048 7 3PX -0.16728 -0.33690 0.19893 -0.28732 -0.00011 8 3PY -0.00008 0.00004 0.00001 0.00006 -0.17169 9 3PZ 0.04091 0.02900 -0.08810 0.02671 0.00000 10 4XX 0.18347 -0.66186 -1.33118 0.97895 0.00024 11 4YY 0.17513 -0.74863 -1.50530 1.02768 0.00025 12 4ZZ 0.18840 -0.67971 -1.35835 0.90290 0.00022 13 4XY 0.00001 -0.00001 0.00000 0.00000 0.00556 14 4XZ 0.04389 0.06976 0.00611 -0.03273 -0.00001 15 4YZ -0.00002 0.00001 0.00000 0.00002 -0.03129 16 2 C 1S -0.17037 -0.10719 0.20024 0.22008 0.06408 17 2S 1.09661 0.66320 -0.93640 -1.11512 -0.61057 18 2PX 0.03346 0.01233 -0.02084 0.00101 0.02720 19 2PY -0.05914 -0.06766 0.02359 0.02327 -0.04477 20 2PZ -0.03790 -0.00306 0.06232 0.07823 0.01330 21 3S 0.44859 0.41205 -0.59523 -1.13415 -0.35629 22 3PX -0.05639 0.21137 -0.10000 0.03506 0.46593 23 3PY 0.03313 0.18502 0.12635 -0.08910 0.01427 24 3PZ 0.02646 -0.14478 -0.11608 -0.26273 -0.07741 25 4XX -0.72065 -0.42745 0.72094 0.86570 0.36044 26 4YY -0.61573 -0.38527 0.64551 0.75780 0.36293 27 4ZZ -0.67751 -0.44340 0.73927 0.82600 0.31550 28 4XY 0.02758 0.02184 -0.02627 -0.03082 -0.02899 29 4XZ 0.01165 0.05785 -0.02031 -0.04761 0.03213 30 4YZ 0.00218 -0.01390 -0.00756 -0.00975 -0.00798 31 3 C 1S -0.17033 -0.10720 0.20022 0.22010 -0.06400 32 2S 1.09612 0.66331 -0.93618 -1.11535 0.61014 33 2PX 0.03339 0.01236 -0.02082 0.00104 -0.02720 34 2PY 0.05919 0.06765 -0.02362 -0.02325 -0.04476 35 2PZ -0.03788 -0.00306 0.06231 0.07821 -0.01327 36 3S 0.45031 0.41130 -0.59547 -1.13465 0.35581 37 3PX -0.05723 0.21171 -0.09985 0.03538 -0.46590 38 3PY -0.03276 -0.18514 -0.12642 0.08909 0.01428 39 3PZ 0.02739 -0.14516 -0.11628 -0.26284 0.07725 40 4XX -0.72039 -0.42751 0.72080 0.86583 -0.36009 41 4YY -0.61548 -0.38531 0.64535 0.75794 -0.36263 42 4ZZ -0.67732 -0.44342 0.73914 0.82612 -0.31519 43 4XY -0.02758 -0.02184 0.02626 0.03084 -0.02897 44 4XZ 0.01158 0.05788 -0.02029 -0.04758 -0.03215 45 4YZ -0.00217 0.01390 0.00756 0.00976 -0.00798 46 4 H 1S -0.02362 0.03397 0.05755 -0.05065 -0.00001 47 2S 0.01396 -0.27033 -0.38682 0.19944 0.00004 48 5 H 1S 0.00711 0.11908 0.05771 0.04240 0.00002 49 2S 0.06177 -0.15067 -0.46088 0.27589 0.00008 50 6 O 1S 0.01817 -0.00233 0.08934 -0.12013 0.12100 51 2S -0.01351 -0.12830 0.02909 -0.12830 0.15917 52 2PX 0.04018 0.01591 -0.03473 -0.03152 0.05020 53 2PY 0.01043 0.01283 0.04028 -0.07639 0.06175 54 2PZ -0.01847 0.00004 0.03044 0.01725 0.00097 55 3S -0.12543 0.29694 -1.06340 1.76910 -1.49590 56 3PX -0.00712 0.01978 -0.07966 0.10154 -0.14682 57 3PY 0.04492 0.25441 -0.06317 0.23302 -0.20981 58 3PZ -0.00344 0.02410 0.05980 0.01240 0.02448 59 4XX 0.11010 0.03952 0.22607 -0.47023 0.40805 60 4YY 0.06181 0.11662 0.46147 -0.44874 0.40210 61 4ZZ 0.08738 -0.00196 0.25947 -0.42930 0.42660 62 4XY 0.05053 -0.01999 -0.14924 0.03595 -0.00411 63 4XZ -0.06935 -0.08607 0.02526 0.10299 -0.00061 64 4YZ -0.02839 0.04693 0.12304 -0.01980 -0.01288 65 7 O 1S 0.01798 -0.00224 0.08938 -0.12003 -0.12107 66 2S -0.01384 -0.12815 0.02916 -0.12814 -0.15925 67 2PX 0.04014 0.01594 -0.03473 -0.03148 -0.05022 68 2PY -0.01035 -0.01287 -0.04029 0.07634 0.06179 69 2PZ -0.01846 0.00004 0.03044 0.01726 -0.00096 70 3S -0.12264 0.29567 -1.06389 1.76777 1.49691 71 3PX -0.00660 0.01954 -0.07977 0.10135 0.14687 72 3PY -0.04536 -0.25421 0.06325 -0.23283 -0.20997 73 3PZ -0.00368 0.02418 0.05986 0.01244 -0.02447 74 4XX 0.10955 0.03978 0.22615 -0.46989 -0.40831 75 4YY 0.06119 0.11692 0.46158 -0.44840 -0.40235 76 4ZZ 0.08672 -0.00164 0.25956 -0.42893 -0.42684 77 4XY -0.05062 0.02003 0.14927 -0.03594 -0.00414 78 4XZ -0.06947 -0.08602 0.02530 0.10301 0.00065 79 4YZ 0.02843 -0.04693 -0.12304 0.01979 -0.01287 80 8 C 1S -0.20726 0.21894 -0.13857 0.01719 0.17864 81 2S 1.25836 -1.09676 0.70604 -0.04891 -1.04162 82 2PX -0.00083 -0.03539 0.03792 0.01500 -0.04758 83 2PY -0.02504 -0.00070 -0.00571 0.00124 -0.05767 84 2PZ -0.00052 0.02240 0.00760 0.03758 -0.00468 85 3S 0.62209 -0.97775 0.73216 -0.19844 -0.51253 86 3PX 0.07449 0.08823 -0.12518 -0.02089 -0.06303 87 3PY 0.04944 -0.05627 0.08826 -0.02862 -0.00345 88 3PZ -0.03006 -0.04786 -0.04990 -0.14727 0.33321 89 4XX -0.81661 0.81595 -0.51602 0.07029 0.68517 90 4YY -0.70946 0.71742 -0.46205 0.04545 0.79460 91 4ZZ -0.80974 0.81826 -0.53040 0.05630 0.65763 92 4XY -0.01714 0.01526 -0.00704 -0.00807 0.02149 93 4XZ -0.01462 0.02426 0.01157 0.01521 0.03255 94 4YZ 0.01067 0.00114 -0.00240 0.00798 -0.02976 95 9 C 1S -0.13153 0.06516 -0.01383 -0.03783 0.20319 96 2S 0.80391 -0.29483 -0.04829 0.11471 -0.64759 97 2PX 0.03255 -0.05434 0.02685 -0.02698 -0.02764 98 2PY -0.02985 -0.03548 -0.02011 -0.02084 -0.06136 99 2PZ 0.03093 0.12014 -0.00130 0.06014 -0.08324 100 3S 0.31504 -0.47072 0.05179 0.06445 -1.50751 101 3PX 0.01451 0.20134 -0.22731 0.00166 0.00051 102 3PY -0.02274 0.04161 -0.04112 0.02355 0.68866 103 3PZ -0.01876 -0.16849 0.15780 -0.21318 -0.08853 104 4XX -0.44708 0.17046 0.03456 -0.08534 0.65564 105 4YY -0.53442 0.26264 -0.03540 -0.13626 0.62935 106 4ZZ -0.42956 0.30977 0.03267 -0.02753 0.55027 107 4XY -0.03658 0.04855 0.01396 0.03266 0.01150 108 4XZ -0.06500 -0.00884 -0.03525 0.01380 0.11691 109 4YZ 0.01188 -0.10424 -0.00446 -0.03492 0.03344 110 10 C 1S -0.14946 -0.22551 -0.06655 -0.21650 0.21546 111 2S 1.05608 1.24670 0.41090 1.06824 -1.27634 112 2PX 0.03307 -0.01980 0.00663 0.01993 -0.02546 113 2PY -0.04196 -0.04981 -0.02372 -0.01043 -0.15464 114 2PZ -0.02757 0.11116 0.03641 0.07998 -0.04599 115 3S 0.28390 0.94403 -0.00558 0.91737 -0.43631 116 3PX -0.07494 0.01551 -0.02499 -0.04123 0.26551 117 3PY 0.07004 0.03705 -0.07063 -0.00272 0.15801 118 3PZ 0.10323 -0.21769 0.02113 -0.22181 -0.34886 119 4XX -0.58765 -0.86478 -0.25553 -0.81829 0.82766 120 4YY -0.55647 -0.76596 -0.25027 -0.71312 1.02096 121 4ZZ -0.58589 -0.91606 -0.27065 -0.79655 0.81116 122 4XY 0.00637 -0.02539 0.01553 0.01232 -0.02983 123 4XZ -0.00231 0.01761 0.03315 0.04286 0.00590 124 4YZ -0.01419 0.03733 0.00963 -0.00788 -0.01479 125 11 C 1S -0.14943 -0.22554 -0.06656 -0.21634 -0.21553 126 2S 1.05576 1.24694 0.41101 1.06730 1.27668 127 2PX 0.03310 -0.01980 0.00661 0.01993 0.02546 128 2PY 0.04198 0.04979 0.02372 0.01054 -0.15464 129 2PZ -0.02760 0.11117 0.03643 0.07994 0.04601 130 3S 0.28455 0.94379 -0.00583 0.91643 0.43651 131 3PX -0.07483 0.01540 -0.02497 -0.04125 -0.26553 132 3PY -0.06982 -0.03708 0.07058 0.00240 0.15808 133 3PZ 0.10287 -0.21746 0.02122 -0.22171 0.34881 134 4XX -0.58754 -0.86490 -0.25557 -0.81767 -0.82792 135 4YY -0.55624 -0.76616 -0.25034 -0.71236 -1.02118 136 4ZZ -0.58571 -0.91620 -0.27072 -0.79593 -0.81140 137 4XY -0.00637 0.02541 -0.01552 -0.01231 -0.02986 138 4XZ -0.00233 0.01762 0.03316 0.04286 -0.00589 139 4YZ 0.01421 -0.03735 -0.00965 0.00789 -0.01475 140 12 C 1S -0.13152 0.06514 -0.01381 -0.03775 -0.20324 141 2S 0.80419 -0.29491 -0.04850 0.11433 0.64785 142 2PX 0.03256 -0.05434 0.02686 -0.02698 0.02762 143 2PY 0.02985 0.03549 0.02012 0.02085 -0.06136 144 2PZ 0.03090 0.12015 -0.00129 0.06007 0.08326 145 3S 0.31404 -0.47012 0.05209 0.06421 1.50781 146 3PX 0.01454 0.20136 -0.22731 0.00173 -0.00047 147 3PY 0.02217 -0.04133 0.04137 -0.02355 0.68874 148 3PZ -0.01873 -0.16842 0.15777 -0.21321 0.08844 149 4XX -0.44714 0.17044 0.03466 -0.08501 -0.65582 150 4YY -0.53447 0.26263 -0.03531 -0.13598 -0.62957 151 4ZZ -0.42964 0.30975 0.03276 -0.02731 -0.55047 152 4XY 0.03658 -0.04855 -0.01395 -0.03263 0.01148 153 4XZ -0.06495 -0.00887 -0.03528 0.01382 -0.11689 154 4YZ -0.01186 0.10424 0.00447 0.03487 0.03347 155 13 C 1S -0.20725 0.21892 -0.13858 0.01716 -0.17864 156 2S 1.25798 -1.09652 0.70632 -0.04859 1.04161 157 2PX -0.00084 -0.03538 0.03792 0.01499 0.04757 158 2PY 0.02504 0.00070 0.00571 -0.00123 -0.05768 159 2PZ -0.00049 0.02239 0.00759 0.03756 0.00471 160 3S 0.62295 -0.97807 0.73184 -0.19832 0.51243 161 3PX 0.07407 0.08834 -0.12497 -0.02072 0.06309 162 3PY -0.04917 0.05616 -0.08843 0.02855 -0.00350 163 3PZ -0.03000 -0.04801 -0.04995 -0.14724 -0.33324 164 4XX -0.81647 0.81582 -0.51615 0.07011 -0.68514 165 4YY -0.70931 0.71730 -0.46219 0.04526 -0.79460 166 4ZZ -0.80962 0.81817 -0.53051 0.05612 -0.65762 167 4XY 0.01713 -0.01525 0.00704 0.00806 0.02151 168 4XZ -0.01466 0.02427 0.01159 0.01525 -0.03257 169 4YZ -0.01069 -0.00112 0.00238 -0.00796 -0.02973 170 14 H 1S 0.07895 -0.05968 0.03481 0.00838 -0.08758 171 2S -0.22664 0.19350 -0.06952 0.09729 0.15668 172 15 H 1S 0.07885 -0.02297 0.01023 0.01694 -0.07372 173 2S -0.11912 0.09254 -0.01255 -0.04176 -0.05276 174 16 H 1S 0.07884 -0.02296 0.01021 0.01693 0.07374 175 2S -0.11926 0.09261 -0.01247 -0.04169 0.05273 176 17 H 1S 0.07230 -0.04873 0.01615 -0.00494 0.01054 177 2S -0.18639 0.20123 -0.19868 -0.07863 -0.25621 178 18 H 1S 0.05495 0.07107 0.04340 0.09672 0.04942 179 2S -0.18322 -0.11748 -0.03250 -0.17090 -0.27613 180 19 H 1S 0.05497 0.07106 0.04339 0.09678 -0.04938 181 2S -0.18334 -0.11740 -0.03250 -0.17098 0.27606 182 20 H 1S 0.06869 0.00858 -0.10178 -0.06331 0.04896 183 2S -0.12513 -0.26581 0.14481 0.18028 -0.00850 184 21 H 1S 0.06870 0.00858 -0.10179 -0.06330 -0.04898 185 2S -0.12540 -0.26571 0.14489 0.18026 0.00853 186 22 H 1S 0.07894 -0.05964 0.03482 0.00837 0.08759 187 2S -0.22653 0.19348 -0.06960 0.09719 -0.15667 188 23 H 1S 0.07238 -0.04874 0.01611 -0.00497 -0.01054 189 2S -0.18641 0.20129 -0.19863 -0.07858 0.25621 186 187 188 189 V V V V Eigenvalues -- 4.46474 4.52190 4.64571 4.89266 1 1 C 1S -0.08479 0.00004 0.00000 0.00001 2 2S 0.32002 -0.00018 0.00002 0.00001 3 2PX -0.05504 0.00001 0.00000 0.00001 4 2PY 0.00000 -0.02586 -0.04119 -0.07666 5 2PZ -0.00049 0.00001 0.00000 0.00000 6 3S 0.63942 -0.00045 0.00008 -0.00011 7 3PX 0.26706 -0.00014 0.00001 -0.00007 8 3PY 0.00000 -0.07794 -0.16551 -0.06316 9 3PZ 0.08162 0.00002 -0.00003 -0.00001 10 4XX -0.29187 0.00014 -0.00002 0.00001 11 4YY -0.30355 0.00015 -0.00002 0.00003 12 4ZZ -0.29296 0.00013 -0.00001 0.00002 13 4XY 0.00000 -0.01235 -0.00318 -0.01277 14 4XZ -0.01348 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.01805 -0.00543 -0.02453 16 2 C 1S 0.05605 0.05673 0.34500 0.18657 17 2S -0.03587 -0.25764 -1.30566 0.03816 18 2PX -0.01877 0.02506 0.01402 0.04210 19 2PY -0.01713 -0.01911 -0.14029 -0.03376 20 2PZ 0.00813 -0.03034 0.13186 0.03932 21 3S -0.64887 -0.53093 -4.33784 -5.01949 22 3PX -0.01703 -0.39991 0.28494 0.44225 23 3PY -0.09187 -0.17819 1.15219 1.07746 24 3PZ -0.23053 0.24659 -1.00315 -1.78280 25 4XX 0.10924 0.19439 1.20320 0.34086 26 4YY 0.13107 0.26258 1.42574 0.53656 27 4ZZ 0.14578 0.21287 1.18789 0.43868 28 4XY -0.02044 -0.01019 -0.00030 -0.01061 29 4XZ -0.02265 -0.02915 -0.00995 -0.00115 30 4YZ -0.02185 0.02517 0.05412 0.02110 31 3 C 1S 0.05608 -0.05663 -0.34500 -0.18662 32 2S -0.03605 0.25722 1.30568 -0.03802 33 2PX -0.01878 -0.02504 -0.01401 -0.04210 34 2PY 0.01715 -0.01910 -0.14029 -0.03377 35 2PZ 0.00814 0.03038 -0.13186 -0.03934 36 3S -0.64922 0.53022 4.33791 5.01973 37 3PX -0.01689 0.39993 -0.28499 -0.44224 38 3PY 0.09180 -0.17814 1.15216 1.07749 39 3PZ -0.23066 -0.24679 1.00316 1.78285 40 4XX 0.10936 -0.19402 -1.20322 -0.34103 41 4YY 0.13123 -0.26225 -1.42576 -0.53670 42 4ZZ 0.14591 -0.21249 -1.18791 -0.43885 43 4XY 0.02044 -0.01017 -0.00030 -0.01060 44 4XZ -0.02265 0.02914 0.00995 0.00117 45 4YZ 0.02185 0.02518 0.05412 0.02109 46 4 H 1S 0.03747 0.00000 0.00000 0.00000 47 2S 0.01343 0.00001 -0.00001 -0.00002 48 5 H 1S -0.03732 0.00003 0.00000 0.00001 49 2S -0.16218 0.00005 0.00000 0.00002 50 6 O 1S -0.00323 0.04431 0.08805 0.13664 51 2S -0.03192 0.04059 0.14846 0.37686 52 2PX -0.00780 0.03337 0.03476 0.04278 53 2PY 0.00023 0.03230 0.04625 0.05579 54 2PZ 0.02065 0.01178 -0.02243 -0.01045 55 3S 0.11465 -0.38394 -1.71618 -2.76855 56 3PX 0.08635 -0.01953 -0.21989 -0.67922 57 3PY 0.00328 -0.05986 -0.24106 -0.42761 58 3PZ -0.09523 -0.07071 0.02369 0.19092 59 4XX -0.00558 0.17464 0.33343 0.36662 60 4YY 0.02840 0.14701 0.29894 0.43217 61 4ZZ -0.02943 0.16070 0.31537 0.46956 62 4XY -0.02149 0.01294 0.05537 -0.04007 63 4XZ -0.01336 -0.00957 -0.11309 0.01226 64 4YZ 0.02241 -0.02489 -0.04671 -0.00902 65 7 O 1S -0.00322 -0.04438 -0.08804 -0.13665 66 2S -0.03191 -0.04073 -0.14843 -0.37689 67 2PX -0.00780 -0.03339 -0.03476 -0.04278 68 2PY -0.00024 0.03235 0.04624 0.05579 69 2PZ 0.02065 -0.01177 0.02244 0.01045 70 3S 0.11438 0.38518 1.71598 2.76877 71 3PX 0.08631 0.01964 0.21988 0.67925 72 3PY -0.00325 -0.06010 -0.24102 -0.42762 73 3PZ -0.09521 0.07074 -0.02372 -0.19097 74 4XX -0.00552 -0.17492 -0.33338 -0.36665 75 4YY 0.02845 -0.14726 -0.29889 -0.43223 76 4ZZ -0.02938 -0.16098 -0.31533 -0.46959 77 4XY 0.02149 0.01293 0.05537 -0.04008 78 4XZ -0.01337 0.00960 0.11309 -0.01228 79 4YZ -0.02240 -0.02490 -0.04670 -0.00901 80 8 C 1S 0.13461 -0.29219 -0.07280 0.16683 81 2S -0.69690 1.32798 0.32165 -0.39437 82 2PX -0.05668 0.06278 0.02935 0.03568 83 2PY 0.02668 0.05482 0.00932 0.00899 84 2PZ 0.04828 -0.03649 0.00587 -0.00207 85 3S -1.09666 2.33095 0.88975 -4.16281 86 3PX 0.18086 -0.12556 -0.20860 0.77389 87 3PY -0.08648 -0.34539 -0.04835 0.67701 88 3PZ -0.12280 0.01525 -0.03892 -0.74745 89 4XX 0.57863 -1.02492 -0.25439 0.51839 90 4YY 0.46601 -1.19597 -0.31823 0.57689 91 4ZZ 0.56433 -1.02455 -0.25520 0.51200 92 4XY -0.09382 0.01364 0.04327 -0.10691 93 4XZ -0.08276 -0.00971 0.03191 -0.06946 94 4YZ 0.06914 -0.02759 0.00776 0.08627 95 9 C 1S -0.33337 -0.06509 0.04898 -0.41318 96 2S 1.70239 0.14727 -0.62556 0.78392 97 2PX 0.00752 0.02040 -0.03279 0.01952 98 2PY 0.10580 0.05123 -0.05208 0.22823 99 2PZ -0.02581 -0.07296 -0.00106 -0.01149 100 3S 2.37222 0.96123 -0.38202 6.16164 101 3PX -0.10755 -0.20772 -0.38043 -0.10554 102 3PY -0.26686 -0.35655 0.20154 -2.25771 103 3PZ -0.05219 0.25025 -0.03196 0.03773 104 4XX -1.26563 -0.10529 0.34941 -1.20969 105 4YY -1.26289 -0.22141 0.27920 -1.23849 106 4ZZ -1.34954 -0.30794 0.38763 -1.32425 107 4XY 0.04146 -0.05502 0.06721 0.05596 108 4XZ 0.12083 -0.01627 -0.00951 0.07641 109 4YZ 0.02821 0.09982 -0.01681 0.01377 110 10 C 1S 0.04508 0.23273 -0.16725 0.03553 111 2S -0.21481 -1.08693 0.64810 -0.25850 112 2PX 0.03204 0.02473 -0.03059 0.01637 113 2PY 0.08082 -0.09155 0.05864 0.03647 114 2PZ -0.11598 -0.11588 0.09919 -0.01944 115 3S -0.79158 -2.57746 1.99700 -2.87451 116 3PX -0.03908 -0.20430 0.12120 -0.58918 117 3PY -0.11786 0.48377 -0.67759 0.17424 118 3PZ 0.22656 0.77413 -0.47915 1.30590 119 4XX 0.19160 0.84617 -0.56990 0.14477 120 4YY 0.18427 1.02906 -0.72950 0.23527 121 4ZZ 0.27580 0.86269 -0.59042 0.25142 122 4XY 0.04358 0.04238 0.01794 0.05659 123 4XZ -0.04592 -0.02246 0.05110 -0.02845 124 4YZ -0.13463 -0.07400 0.08289 -0.13286 125 11 C 1S 0.04510 -0.23282 0.16724 -0.03551 126 2S -0.21496 1.08729 -0.64808 0.25843 127 2PX 0.03203 -0.02473 0.03060 -0.01636 128 2PY -0.08082 -0.09155 0.05862 0.03648 129 2PZ -0.11598 0.11592 -0.09918 0.01942 130 3S -0.79165 2.57785 -1.99689 2.87443 131 3PX -0.03903 0.20436 -0.12125 0.58913 132 3PY 0.11792 0.48375 -0.67752 0.17405 133 3PZ 0.22652 -0.77431 0.47913 -1.30583 134 4XX 0.19170 -0.84648 0.56987 -0.14469 135 4YY 0.18440 -1.02935 0.72947 -0.23523 136 4ZZ 0.27588 -0.86298 0.59038 -0.25134 137 4XY -0.04358 0.04235 0.01794 0.05658 138 4XZ -0.04591 0.02247 -0.05109 0.02844 139 4YZ 0.13464 -0.07397 0.08289 -0.13287 140 12 C 1S -0.33335 0.06505 -0.04899 0.41318 141 2S 1.70230 -0.14718 0.62565 -0.78390 142 2PX 0.00752 -0.02040 0.03279 -0.01949 143 2PY -0.10580 0.05124 -0.05209 0.22823 144 2PZ -0.02582 0.07297 0.00107 0.01147 145 3S 2.37213 -0.96104 0.38204 -6.16163 146 3PX -0.10759 0.20766 0.38049 0.10542 147 3PY 0.26677 -0.35662 0.20144 -2.25763 148 3PZ -0.05219 -0.25033 0.03194 -0.03756 149 4XX -1.26557 0.10518 -0.34947 1.20969 150 4YY -1.26283 0.22131 -0.27926 1.23850 151 4ZZ -1.34947 0.30787 -0.38767 1.32422 152 4XY -0.04145 -0.05503 0.06721 0.05595 153 4XZ 0.12084 0.01630 0.00951 -0.07643 154 4YZ -0.02824 0.09983 -0.01681 0.01378 155 13 C 1S 0.13461 0.29221 0.07284 -0.16682 156 2S -0.69690 -1.32804 -0.32181 0.39433 157 2PX -0.05669 -0.06278 -0.02936 -0.03568 158 2PY -0.02667 0.05483 0.00932 0.00900 159 2PZ 0.04827 0.03649 -0.00587 0.00208 160 3S -1.09655 -2.33112 -0.88997 4.16268 161 3PX 0.18087 0.12556 0.20862 -0.77396 162 3PY 0.08646 -0.34537 -0.04831 0.67714 163 3PZ -0.12274 -0.01526 0.03896 0.74719 164 4XX 0.57867 1.02498 0.25453 -0.51833 165 4YY 0.46599 1.19601 0.31834 -0.57682 166 4ZZ 0.56431 1.02462 0.25533 -0.51198 167 4XY 0.09381 0.01365 0.04327 -0.10692 168 4XZ -0.08277 0.00971 -0.03192 0.06949 169 4YZ -0.06909 -0.02764 0.00775 0.08626 170 14 H 1S -0.00075 0.00507 -0.01186 0.14806 171 2S 0.12991 -0.27632 0.02205 0.17389 172 15 H 1S 0.05082 0.02215 -0.05006 0.04489 173 2S -0.31809 0.00768 -0.04172 0.10880 174 16 H 1S 0.05080 -0.02215 0.05006 -0.04488 175 2S -0.31812 -0.00774 0.04167 -0.10874 176 17 H 1S -0.01078 0.01437 0.02553 -0.11451 177 2S 0.14905 0.30733 0.16023 -0.07360 178 18 H 1S 0.02854 0.06669 -0.05764 0.00878 179 2S 0.04028 0.00552 -0.01120 0.20351 180 19 H 1S 0.02854 -0.06665 0.05764 -0.00880 181 2S 0.04024 -0.00555 0.01121 -0.20355 182 20 H 1S 0.00781 -0.07376 0.07175 -0.02056 183 2S 0.02810 -0.28759 -0.00759 0.23648 184 21 H 1S 0.00784 0.07374 -0.07175 0.02058 185 2S 0.02810 0.28769 0.00757 -0.23653 186 22 H 1S -0.00078 -0.00506 0.01185 -0.14808 187 2S 0.12992 0.27638 -0.02201 -0.17385 188 23 H 1S -0.01079 -0.01437 -0.02553 0.11453 189 2S 0.14907 -0.30736 -0.16017 0.07357 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05023 2 2S -0.06648 0.34655 3 2PX 0.01632 -0.02965 0.41474 4 2PY 0.00000 0.00000 0.00000 0.28591 5 2PZ -0.01500 0.02729 0.04767 0.00000 0.42970 6 3S -0.15430 0.26711 -0.04513 0.00000 0.04943 7 3PX 0.01016 -0.02411 0.14634 0.00000 0.00509 8 3PY 0.00000 0.00000 0.00000 0.07634 0.00000 9 3PZ -0.01131 0.02314 0.00595 0.00000 0.14560 10 4XX -0.01762 0.00004 -0.02003 0.00000 -0.01311 11 4YY -0.01281 -0.01105 0.01679 0.00000 -0.01465 12 4ZZ -0.01807 0.00086 0.00644 0.00000 0.02472 13 4XY 0.00000 0.00000 0.00000 0.02129 0.00000 14 4XZ -0.00144 0.00315 -0.01660 0.00000 0.00819 15 4YZ 0.00000 0.00000 0.00000 -0.01824 0.00000 16 2 C 1S -0.00280 0.00541 0.01126 0.00124 -0.00851 17 2S 0.00522 -0.01468 -0.02881 -0.00307 0.02032 18 2PX -0.00902 0.02253 0.02614 0.04068 -0.02478 19 2PY -0.00940 0.02968 0.01726 -0.01888 -0.01724 20 2PZ 0.00238 -0.00500 -0.02083 -0.03272 0.00549 21 3S 0.00618 -0.00902 -0.04398 0.02061 0.03755 22 3PX -0.00602 0.01121 0.01724 0.03478 -0.01851 23 3PY -0.00629 0.01390 -0.00109 -0.03131 0.00237 24 3PZ 0.00012 0.00468 -0.00866 -0.02148 -0.00071 25 4XX -0.00032 0.00102 0.00420 -0.00030 -0.00233 26 4YY 0.00082 -0.00209 -0.00342 -0.00261 0.00273 27 4ZZ -0.00093 0.00192 0.00300 0.00348 -0.00311 28 4XY -0.00159 0.00368 0.00479 0.00902 -0.00487 29 4XZ 0.00004 -0.00077 -0.00315 -0.00029 0.00270 30 4YZ 0.00151 -0.00355 -0.00422 -0.00626 0.00266 31 3 C 1S -0.00280 0.00541 0.01126 -0.00124 -0.00851 32 2S 0.00522 -0.01468 -0.02881 0.00307 0.02032 33 2PX -0.00902 0.02253 0.02614 -0.04068 -0.02478 34 2PY 0.00940 -0.02967 -0.01726 -0.01889 0.01723 35 2PZ 0.00238 -0.00500 -0.02083 0.03272 0.00548 36 3S 0.00618 -0.00902 -0.04397 -0.02061 0.03755 37 3PX -0.00602 0.01121 0.01724 -0.03478 -0.01851 38 3PY 0.00629 -0.01390 0.00109 -0.03132 -0.00237 39 3PZ 0.00012 0.00468 -0.00866 0.02148 -0.00071 40 4XX -0.00032 0.00102 0.00420 0.00030 -0.00233 41 4YY 0.00082 -0.00209 -0.00342 0.00261 0.00273 42 4ZZ -0.00093 0.00192 0.00300 -0.00348 -0.00311 43 4XY 0.00159 -0.00368 -0.00479 0.00902 0.00487 44 4XZ 0.00004 -0.00077 -0.00315 0.00029 0.00270 45 4YZ -0.00151 0.00355 0.00422 -0.00626 -0.00266 46 4 H 1S -0.06067 0.12620 -0.26216 0.00000 -0.09477 47 2S -0.01209 0.03469 -0.21217 0.00000 -0.09299 48 5 H 1S -0.06158 0.12817 0.05365 -0.00001 0.27248 49 2S -0.01161 0.03518 0.05654 0.00000 0.22083 50 6 O 1S 0.00261 -0.00063 -0.01590 0.02587 0.01294 51 2S -0.00453 -0.00086 0.03857 -0.06153 -0.03125 52 2PX 0.02558 -0.05158 -0.06547 0.13433 0.05316 53 2PY -0.05672 0.12407 0.15299 -0.21699 -0.13224 54 2PZ -0.02103 0.04272 0.05098 -0.12548 -0.05177 55 3S 0.02251 -0.05386 0.02857 -0.03424 -0.02217 56 3PX 0.00745 -0.01693 -0.04137 0.05729 0.01457 57 3PY -0.03382 0.07381 0.09149 -0.13536 -0.07913 58 3PZ -0.00561 0.01236 0.01370 -0.06082 -0.04178 59 4XX -0.00005 -0.00053 -0.00976 0.00190 -0.00019 60 4YY -0.00693 0.01271 0.01187 -0.01029 -0.01012 61 4ZZ 0.00035 -0.00089 -0.00028 0.00132 0.00820 62 4XY 0.00330 -0.00620 0.00236 0.00329 0.00384 63 4XZ 0.00132 -0.00186 0.00193 0.00114 -0.00303 64 4YZ -0.00332 0.00622 0.00480 -0.00472 0.00270 65 7 O 1S 0.00261 -0.00063 -0.01590 -0.02587 0.01294 66 2S -0.00453 -0.00086 0.03857 0.06153 -0.03124 67 2PX 0.02558 -0.05158 -0.06547 -0.13433 0.05316 68 2PY 0.05672 -0.12407 -0.15299 -0.21700 0.13223 69 2PZ -0.02102 0.04272 0.05097 0.12547 -0.05176 70 3S 0.02251 -0.05386 0.02857 0.03424 -0.02217 71 3PX 0.00745 -0.01693 -0.04137 -0.05730 0.01457 72 3PY 0.03382 -0.07381 -0.09150 -0.13536 0.07912 73 3PZ -0.00561 0.01235 0.01370 0.06081 -0.04177 74 4XX -0.00005 -0.00053 -0.00976 -0.00190 -0.00019 75 4YY -0.00693 0.01271 0.01187 0.01029 -0.01012 76 4ZZ 0.00035 -0.00089 -0.00028 -0.00132 0.00820 77 4XY -0.00330 0.00620 -0.00236 0.00329 -0.00384 78 4XZ 0.00132 -0.00186 0.00193 -0.00114 -0.00303 79 4YZ 0.00332 -0.00622 -0.00480 -0.00472 -0.00270 80 8 C 1S -0.00050 0.00125 0.00154 0.00171 -0.00016 81 2S 0.00072 -0.00252 -0.00266 -0.00228 0.00005 82 2PX -0.00123 0.00340 0.00328 0.00572 -0.00195 83 2PY 0.00126 -0.00219 -0.00234 -0.00213 0.00044 84 2PZ 0.00031 -0.00057 0.00015 0.00242 -0.00434 85 3S 0.00435 -0.01041 -0.01860 -0.01405 -0.00165 86 3PX -0.00141 0.00228 0.00183 0.00667 -0.00139 87 3PY 0.00143 -0.00414 -0.00674 -0.00264 -0.00023 88 3PZ 0.00029 -0.00005 -0.00225 0.00127 -0.00602 89 4XX -0.00013 0.00034 0.00069 0.00076 -0.00068 90 4YY -0.00003 -0.00015 -0.00023 0.00011 -0.00005 91 4ZZ 0.00000 -0.00003 -0.00040 -0.00028 0.00037 92 4XY 0.00003 -0.00002 0.00002 0.00032 -0.00006 93 4XZ -0.00014 0.00021 0.00037 0.00044 -0.00027 94 4YZ 0.00001 -0.00010 -0.00021 0.00010 0.00000 95 9 C 1S 0.00025 -0.00006 -0.00108 -0.00068 0.00007 96 2S 0.00026 0.00034 0.00207 0.00108 0.00004 97 2PX 0.00136 -0.00337 -0.00740 -0.00752 0.00723 98 2PY -0.00015 -0.00054 -0.00091 0.00107 0.00215 99 2PZ 0.00016 0.00018 -0.00238 -0.00085 0.00456 100 3S -0.00419 0.00366 0.01184 0.00687 0.00597 101 3PX 0.00010 0.00106 0.00103 -0.00035 0.00527 102 3PY 0.00055 0.00172 0.00002 0.00551 -0.00624 103 3PZ 0.00092 -0.00439 -0.01206 -0.00635 0.00581 104 4XX 0.00019 -0.00027 -0.00069 -0.00041 -0.00039 105 4YY 0.00011 -0.00014 0.00013 0.00016 0.00021 106 4ZZ -0.00013 0.00063 0.00055 0.00011 0.00007 107 4XY -0.00001 -0.00017 -0.00015 0.00030 -0.00034 108 4XZ -0.00031 0.00102 0.00053 0.00031 0.00018 109 4YZ 0.00002 -0.00002 0.00008 0.00010 -0.00021 110 10 C 1S -0.00072 0.00082 0.00078 -0.00006 0.00244 111 2S 0.00109 -0.00268 -0.00178 0.00006 -0.00481 112 2PX -0.00528 0.01526 0.00746 -0.00211 0.01833 113 2PY -0.00079 0.00269 0.00258 0.00006 -0.00051 114 2PZ -0.00101 0.00301 -0.00085 -0.00269 0.00021 115 3S 0.00277 0.00069 0.00110 0.00607 -0.01425 116 3PX -0.00433 0.01184 0.00796 0.00036 0.01196 117 3PY 0.00069 0.00023 0.00118 -0.00190 -0.00311 118 3PZ -0.00205 0.00371 0.00208 -0.00276 0.00436 119 4XX -0.00038 0.00033 0.00051 0.00012 0.00119 120 4YY -0.00006 -0.00015 -0.00003 0.00019 -0.00013 121 4ZZ -0.00010 0.00010 0.00044 0.00025 -0.00055 122 4XY 0.00008 -0.00037 -0.00010 -0.00010 -0.00020 123 4XZ -0.00019 0.00028 0.00026 0.00022 0.00000 124 4YZ 0.00006 -0.00022 -0.00010 -0.00022 -0.00046 125 11 C 1S -0.00072 0.00082 0.00078 0.00006 0.00245 126 2S 0.00109 -0.00268 -0.00178 -0.00006 -0.00481 127 2PX -0.00529 0.01526 0.00746 0.00211 0.01833 128 2PY 0.00079 -0.00269 -0.00258 0.00006 0.00051 129 2PZ -0.00101 0.00301 -0.00085 0.00269 0.00020 130 3S 0.00277 0.00070 0.00110 -0.00607 -0.01425 131 3PX -0.00433 0.01184 0.00796 -0.00036 0.01196 132 3PY -0.00069 -0.00023 -0.00117 -0.00191 0.00311 133 3PZ -0.00204 0.00370 0.00208 0.00276 0.00436 134 4XX -0.00038 0.00033 0.00051 -0.00012 0.00119 135 4YY -0.00006 -0.00015 -0.00003 -0.00019 -0.00013 136 4ZZ -0.00010 0.00010 0.00044 -0.00025 -0.00055 137 4XY -0.00008 0.00037 0.00010 -0.00010 0.00020 138 4XZ -0.00019 0.00028 0.00026 -0.00022 0.00000 139 4YZ -0.00006 0.00022 0.00010 -0.00022 0.00046 140 12 C 1S 0.00025 -0.00006 -0.00108 0.00068 0.00007 141 2S 0.00026 0.00034 0.00207 -0.00108 0.00004 142 2PX 0.00136 -0.00337 -0.00739 0.00752 0.00723 143 2PY 0.00015 0.00054 0.00091 0.00107 -0.00215 144 2PZ 0.00016 0.00018 -0.00238 0.00085 0.00456 145 3S -0.00419 0.00366 0.01184 -0.00687 0.00596 146 3PX 0.00010 0.00106 0.00104 0.00035 0.00527 147 3PY -0.00055 -0.00172 -0.00002 0.00552 0.00624 148 3PZ 0.00092 -0.00439 -0.01206 0.00635 0.00581 149 4XX 0.00019 -0.00027 -0.00069 0.00041 -0.00039 150 4YY 0.00011 -0.00014 0.00013 -0.00016 0.00021 151 4ZZ -0.00013 0.00063 0.00055 -0.00011 0.00007 152 4XY 0.00001 0.00017 0.00015 0.00030 0.00034 153 4XZ -0.00031 0.00102 0.00053 -0.00031 0.00018 154 4YZ -0.00002 0.00002 -0.00008 0.00010 0.00021 155 13 C 1S -0.00050 0.00125 0.00154 -0.00171 -0.00016 156 2S 0.00072 -0.00252 -0.00266 0.00228 0.00005 157 2PX -0.00123 0.00340 0.00328 -0.00572 -0.00195 158 2PY -0.00126 0.00219 0.00234 -0.00213 -0.00044 159 2PZ 0.00031 -0.00057 0.00015 -0.00242 -0.00434 160 3S 0.00435 -0.01041 -0.01860 0.01405 -0.00166 161 3PX -0.00141 0.00228 0.00183 -0.00667 -0.00139 162 3PY -0.00143 0.00414 0.00674 -0.00264 0.00023 163 3PZ 0.00029 -0.00005 -0.00225 -0.00127 -0.00602 164 4XX -0.00013 0.00034 0.00069 -0.00076 -0.00068 165 4YY -0.00003 -0.00014 -0.00023 -0.00011 -0.00005 166 4ZZ 0.00000 -0.00003 -0.00040 0.00028 0.00037 167 4XY -0.00003 0.00002 -0.00002 0.00032 0.00006 168 4XZ -0.00014 0.00021 0.00037 -0.00044 -0.00027 169 4YZ -0.00001 0.00010 0.00021 0.00010 0.00000 170 14 H 1S -0.00031 0.00105 0.00242 0.00420 -0.00261 171 2S -0.00120 0.00378 0.00918 0.00610 -0.00021 172 15 H 1S -0.00015 -0.00015 0.00140 0.00181 0.00151 173 2S 0.00090 -0.00368 -0.00457 -0.00569 0.00599 174 16 H 1S -0.00015 -0.00015 0.00140 -0.00181 0.00151 175 2S 0.00090 -0.00368 -0.00457 0.00569 0.00599 176 17 H 1S 0.00032 -0.00085 -0.00206 0.00340 0.00260 177 2S -0.00050 0.00186 0.00051 0.00101 -0.00021 178 18 H 1S 0.00109 -0.00249 -0.00172 0.00091 -0.00615 179 2S -0.00020 -0.00066 -0.00001 0.00045 0.00085 180 19 H 1S 0.00109 -0.00249 -0.00172 -0.00091 -0.00615 181 2S -0.00020 -0.00066 -0.00001 -0.00045 0.00085 182 20 H 1S -0.00723 0.01939 0.02077 -0.02874 -0.01796 183 2S -0.00748 0.02080 0.03120 -0.03026 -0.03160 184 21 H 1S -0.00723 0.01939 0.02077 0.02874 -0.01796 185 2S -0.00748 0.02080 0.03120 0.03026 -0.03160 186 22 H 1S -0.00031 0.00105 0.00242 -0.00420 -0.00261 187 2S -0.00120 0.00377 0.00918 -0.00610 -0.00021 188 23 H 1S 0.00032 -0.00085 -0.00206 -0.00340 0.00260 189 2S -0.00049 0.00186 0.00051 -0.00101 -0.00021 6 7 8 9 10 6 3S 0.24011 7 3PX -0.02220 0.06032 8 3PY 0.00000 0.00000 0.02914 9 3PZ 0.02104 0.00047 0.00000 0.06328 10 4XX 0.00142 -0.00470 0.00000 -0.00098 0.00296 11 4YY -0.01308 0.00614 0.00000 -0.00458 -0.00099 12 4ZZ 0.00438 -0.00034 0.00000 0.00450 -0.00153 13 4XY 0.00000 0.00000 0.00434 0.00000 0.00000 14 4XZ 0.00468 -0.00527 0.00000 0.00362 0.00050 15 4YZ 0.00000 0.00000 -0.00323 0.00000 0.00000 16 2 C 1S 0.00876 0.00884 0.00102 -0.00683 -0.00146 17 2S -0.00962 -0.01564 -0.00329 0.01411 0.00360 18 2PX 0.04210 0.00581 0.03891 -0.01844 -0.00788 19 2PY 0.04818 0.01455 -0.00025 -0.01565 0.00167 20 2PZ -0.00157 -0.02156 -0.02527 0.00148 0.00539 21 3S 0.00756 -0.02343 0.00818 0.01147 0.00042 22 3PX 0.01702 -0.00030 0.01617 -0.00867 -0.00289 23 3PY 0.02188 -0.00127 -0.00246 -0.00384 -0.00021 24 3PZ 0.01468 -0.01087 -0.00596 -0.00494 0.00131 25 4XX -0.00034 -0.00021 -0.00235 -0.00322 -0.00059 26 4YY -0.00151 -0.00139 0.00091 0.00139 -0.00008 27 4ZZ 0.00127 0.00313 0.00143 0.00066 0.00052 28 4XY 0.00332 0.00287 0.00429 -0.00142 0.00017 29 4XZ 0.00081 -0.00135 0.00160 -0.00099 -0.00070 30 4YZ -0.00459 -0.00122 -0.00304 0.00192 0.00026 31 3 C 1S 0.00876 0.00884 -0.00102 -0.00682 -0.00146 32 2S -0.00962 -0.01564 0.00329 0.01411 0.00360 33 2PX 0.04210 0.00582 -0.03891 -0.01844 -0.00788 34 2PY -0.04818 -0.01455 -0.00025 0.01565 -0.00167 35 2PZ -0.00158 -0.02156 0.02527 0.00148 0.00539 36 3S 0.00756 -0.02343 -0.00818 0.01147 0.00042 37 3PX 0.01702 -0.00030 -0.01617 -0.00867 -0.00289 38 3PY -0.02188 0.00127 -0.00246 0.00385 0.00021 39 3PZ 0.01468 -0.01086 0.00596 -0.00494 0.00131 40 4XX -0.00034 -0.00021 0.00235 -0.00322 -0.00059 41 4YY -0.00151 -0.00139 -0.00091 0.00139 -0.00008 42 4ZZ 0.00127 0.00313 -0.00143 0.00066 0.00052 43 4XY -0.00332 -0.00287 0.00429 0.00142 -0.00017 44 4XZ 0.00080 -0.00135 -0.00160 -0.00099 -0.00070 45 4YZ 0.00459 0.00122 -0.00304 -0.00192 -0.00026 46 4 H 1S 0.10663 -0.08850 0.00000 -0.01260 0.01827 47 2S 0.02616 -0.05999 0.00000 -0.00540 0.01930 48 5 H 1S 0.11823 0.00187 0.00000 0.08529 -0.01171 49 2S 0.03948 0.00145 0.00000 0.05039 -0.01459 50 6 O 1S 0.02978 0.00351 0.00249 -0.00285 0.00214 51 2S -0.07506 -0.00817 -0.00232 0.00610 -0.00437 52 2PX -0.03358 -0.00165 0.05725 0.05579 0.02167 53 2PY 0.09769 0.05592 -0.02408 -0.04952 0.00250 54 2PZ 0.01649 0.05035 -0.05839 0.03512 0.00979 55 3S -0.13590 -0.01467 0.00494 0.01641 -0.00738 56 3PX -0.01000 0.00238 0.02695 0.03261 0.01471 57 3PY 0.05883 0.03283 -0.01236 -0.02877 0.00189 58 3PZ -0.00446 0.02928 -0.03098 0.02438 0.00895 59 4XX 0.00107 -0.00301 0.00032 0.00068 0.00085 60 4YY 0.01017 0.00408 -0.00128 -0.00379 0.00011 61 4ZZ 0.00093 -0.00004 -0.00017 0.00155 -0.00047 62 4XY -0.00478 0.00168 0.00219 0.00267 0.00074 63 4XZ -0.00074 0.00152 -0.00025 -0.00126 0.00003 64 4YZ 0.00449 0.00256 -0.00233 0.00294 0.00005 65 7 O 1S 0.02978 0.00351 -0.00249 -0.00285 0.00214 66 2S -0.07506 -0.00817 0.00232 0.00610 -0.00437 67 2PX -0.03358 -0.00165 -0.05725 0.05579 0.02167 68 2PY -0.09769 -0.05592 -0.02408 0.04952 -0.00250 69 2PZ 0.01648 0.05035 0.05838 0.03512 0.00979 70 3S -0.13590 -0.01467 -0.00495 0.01641 -0.00738 71 3PX -0.01000 0.00238 -0.02695 0.03261 0.01471 72 3PY -0.05883 -0.03283 -0.01236 0.02877 -0.00189 73 3PZ -0.00446 0.02928 0.03098 0.02438 0.00895 74 4XX 0.00107 -0.00301 -0.00032 0.00068 0.00085 75 4YY 0.01017 0.00408 0.00128 -0.00379 0.00011 76 4ZZ 0.00093 -0.00004 0.00017 0.00155 -0.00047 77 4XY 0.00478 -0.00168 0.00219 -0.00267 -0.00074 78 4XZ -0.00074 0.00152 0.00025 -0.00126 0.00003 79 4YZ -0.00449 -0.00256 -0.00233 -0.00294 -0.00005 80 8 C 1S 0.00261 -0.00080 0.00059 -0.00061 -0.00037 81 2S -0.00512 0.00209 -0.00136 0.00082 0.00088 82 2PX 0.00896 -0.00120 0.00487 -0.00361 -0.00103 83 2PY -0.00823 -0.00162 -0.00139 -0.00064 0.00025 84 2PZ -0.00378 0.00483 0.00302 -0.00273 0.00042 85 3S -0.01775 0.00293 0.00094 0.00635 0.00336 86 3PX 0.00459 -0.00020 0.00137 -0.00204 -0.00019 87 3PY -0.00902 -0.00047 -0.00281 0.00048 0.00089 88 3PZ -0.00191 0.00334 0.00266 0.00138 0.00137 89 4XX 0.00058 0.00017 0.00069 -0.00120 -0.00018 90 4YY -0.00022 0.00021 -0.00012 0.00021 0.00010 91 4ZZ -0.00026 -0.00035 -0.00055 0.00100 0.00015 92 4XY -0.00003 0.00000 0.00032 -0.00006 0.00000 93 4XZ 0.00046 0.00005 0.00031 -0.00041 -0.00008 94 4YZ -0.00017 -0.00003 0.00011 0.00023 0.00004 95 9 C 1S -0.00128 -0.00068 -0.00003 0.00106 0.00048 96 2S -0.00122 -0.00013 -0.00068 -0.00181 -0.00042 97 2PX -0.01089 -0.00126 -0.00935 0.01789 0.00239 98 2PY 0.00004 -0.00021 -0.00263 0.00420 0.00028 99 2PZ -0.00054 -0.00392 -0.00551 0.01282 0.00103 100 3S 0.00440 -0.00239 -0.00406 -0.01249 -0.00389 101 3PX -0.00166 0.00022 -0.00577 0.01009 0.00120 102 3PY 0.00134 0.00343 0.00180 0.00614 0.00208 103 3PZ -0.00771 -0.00317 -0.00555 0.01234 0.00178 104 4XX -0.00040 0.00035 0.00022 -0.00006 0.00025 105 4YY 0.00008 0.00019 -0.00015 0.00018 -0.00003 106 4ZZ 0.00088 -0.00033 0.00015 0.00030 -0.00006 107 4XY -0.00014 -0.00001 0.00014 -0.00058 -0.00003 108 4XZ 0.00215 -0.00071 0.00032 0.00027 -0.00014 109 4YZ -0.00004 0.00001 0.00012 -0.00048 -0.00005 110 10 C 1S 0.00366 0.00268 -0.00043 0.00078 -0.00053 111 2S -0.00335 -0.00128 0.00053 -0.00293 0.00014 112 2PX 0.02864 -0.01957 -0.00582 0.02265 -0.00228 113 2PY -0.00113 -0.00338 -0.00006 -0.00256 -0.00049 114 2PZ 0.00506 -0.00694 0.00040 0.00026 -0.00053 115 3S 0.00049 0.00187 0.00593 0.00158 0.00201 116 3PX 0.02299 -0.01384 -0.00267 0.01127 -0.00222 117 3PY 0.00015 -0.00185 -0.00149 -0.00231 -0.00029 118 3PZ 0.00798 -0.00744 -0.00332 -0.00137 -0.00179 119 4XX 0.00015 0.00028 -0.00009 0.00068 0.00003 120 4YY -0.00003 -0.00006 -0.00013 -0.00010 -0.00003 121 4ZZ 0.00026 -0.00010 0.00031 -0.00121 -0.00015 122 4XY -0.00081 0.00066 -0.00045 -0.00029 0.00008 123 4XZ 0.00058 0.00011 0.00012 -0.00011 0.00000 124 4YZ -0.00051 0.00032 0.00010 -0.00055 0.00003 125 11 C 1S 0.00366 0.00268 0.00043 0.00078 -0.00053 126 2S -0.00335 -0.00128 -0.00053 -0.00293 0.00014 127 2PX 0.02864 -0.01957 0.00582 0.02266 -0.00228 128 2PY 0.00113 0.00338 -0.00006 0.00256 0.00049 129 2PZ 0.00505 -0.00694 -0.00039 0.00026 -0.00053 130 3S 0.00049 0.00187 -0.00593 0.00158 0.00201 131 3PX 0.02300 -0.01384 0.00267 0.01128 -0.00222 132 3PY -0.00015 0.00185 -0.00149 0.00231 0.00029 133 3PZ 0.00798 -0.00745 0.00332 -0.00137 -0.00179 134 4XX 0.00015 0.00028 0.00009 0.00068 0.00003 135 4YY -0.00003 -0.00006 0.00013 -0.00010 -0.00003 136 4ZZ 0.00026 -0.00010 -0.00030 -0.00122 -0.00015 137 4XY 0.00081 -0.00066 -0.00045 0.00029 -0.00008 138 4XZ 0.00058 0.00011 -0.00012 -0.00011 0.00000 139 4YZ 0.00051 -0.00032 0.00010 0.00055 -0.00003 140 12 C 1S -0.00128 -0.00068 0.00003 0.00106 0.00048 141 2S -0.00122 -0.00013 0.00068 -0.00181 -0.00042 142 2PX -0.01088 -0.00126 0.00935 0.01790 0.00239 143 2PY -0.00004 0.00021 -0.00263 -0.00420 -0.00028 144 2PZ -0.00054 -0.00392 0.00551 0.01282 0.00103 145 3S 0.00440 -0.00239 0.00406 -0.01250 -0.00389 146 3PX -0.00165 0.00022 0.00577 0.01009 0.00120 147 3PY -0.00134 -0.00343 0.00180 -0.00614 -0.00208 148 3PZ -0.00771 -0.00317 0.00555 0.01234 0.00178 149 4XX -0.00040 0.00035 -0.00022 -0.00006 0.00025 150 4YY 0.00008 0.00019 0.00015 0.00018 -0.00003 151 4ZZ 0.00088 -0.00033 -0.00015 0.00030 -0.00006 152 4XY 0.00014 0.00001 0.00014 0.00058 0.00003 153 4XZ 0.00215 -0.00071 -0.00032 0.00027 -0.00014 154 4YZ 0.00004 -0.00001 0.00012 0.00048 0.00005 155 13 C 1S 0.00261 -0.00080 -0.00059 -0.00061 -0.00037 156 2S -0.00512 0.00209 0.00136 0.00082 0.00088 157 2PX 0.00896 -0.00120 -0.00487 -0.00361 -0.00103 158 2PY 0.00823 0.00162 -0.00139 0.00064 -0.00025 159 2PZ -0.00378 0.00483 -0.00302 -0.00274 0.00042 160 3S -0.01775 0.00293 -0.00094 0.00635 0.00336 161 3PX 0.00459 -0.00020 -0.00136 -0.00204 -0.00019 162 3PY 0.00902 0.00047 -0.00281 -0.00048 -0.00089 163 3PZ -0.00191 0.00333 -0.00266 0.00138 0.00137 164 4XX 0.00058 0.00017 -0.00069 -0.00120 -0.00018 165 4YY -0.00022 0.00021 0.00012 0.00021 0.00010 166 4ZZ -0.00026 -0.00035 0.00055 0.00100 0.00015 167 4XY 0.00003 0.00000 0.00032 0.00006 0.00000 168 4XZ 0.00046 0.00005 -0.00031 -0.00041 -0.00008 169 4YZ 0.00017 0.00003 0.00011 -0.00023 -0.00004 170 14 H 1S 0.00206 0.00077 0.00464 -0.00496 -0.00070 171 2S 0.00800 -0.00139 0.00671 -0.00879 -0.00269 172 15 H 1S 0.00087 0.00032 -0.00126 0.00044 -0.00039 173 2S -0.00302 -0.00193 -0.00296 0.00366 -0.00030 174 16 H 1S 0.00087 0.00032 0.00126 0.00044 -0.00039 175 2S -0.00302 -0.00193 0.00296 0.00366 -0.00030 176 17 H 1S -0.00175 -0.00238 0.00355 0.00360 0.00046 177 2S 0.00228 -0.00191 0.00315 0.00554 0.00071 178 18 H 1S -0.00644 0.00008 -0.00237 -0.00788 0.00009 179 2S -0.00422 0.00029 -0.00363 -0.00396 -0.00015 180 19 H 1S -0.00643 0.00008 0.00237 -0.00788 0.00009 181 2S -0.00422 0.00029 0.00363 -0.00396 -0.00015 182 20 H 1S 0.02893 0.01522 -0.02202 -0.00650 -0.00053 183 2S 0.02493 0.02171 -0.01994 -0.00842 0.00085 184 21 H 1S 0.02893 0.01523 0.02202 -0.00650 -0.00053 185 2S 0.02493 0.02172 0.01994 -0.00842 0.00085 186 22 H 1S 0.00206 0.00077 -0.00464 -0.00496 -0.00070 187 2S 0.00800 -0.00139 -0.00671 -0.00879 -0.00269 188 23 H 1S -0.00175 -0.00238 -0.00355 0.00360 0.00046 189 2S 0.00227 -0.00191 -0.00315 0.00554 0.00071 11 12 13 14 15 11 4YY 0.00328 12 4ZZ -0.00132 0.00318 13 4XY 0.00000 0.00000 0.00247 14 4XZ -0.00070 -0.00014 0.00000 0.00121 15 4YZ 0.00000 0.00000 -0.00091 0.00000 0.00240 16 2 C 1S 0.00204 -0.00085 -0.00085 -0.00004 0.00005 17 2S -0.00454 0.00142 0.00200 -0.00017 0.00002 18 2PX 0.00922 -0.00420 -0.00095 0.00308 0.00285 19 2PY -0.00476 0.00198 -0.00090 0.00001 0.00220 20 2PZ -0.00653 0.00278 0.00317 -0.00223 0.00166 21 3S -0.00439 0.00313 0.00073 0.00205 -0.00096 22 3PX 0.00399 -0.00186 0.00349 0.00017 0.00043 23 3PY -0.00207 0.00166 -0.00248 0.00032 0.00270 24 3PZ -0.00334 0.00197 -0.00092 -0.00070 0.00220 25 4XX -0.00021 0.00099 -0.00005 -0.00062 -0.00094 26 4YY 0.00014 -0.00010 -0.00051 0.00029 0.00046 27 4ZZ 0.00041 -0.00098 0.00054 0.00015 0.00030 28 4XY 0.00003 -0.00033 0.00035 -0.00024 -0.00017 29 4XZ 0.00016 0.00039 -0.00068 0.00037 -0.00005 30 4YZ 0.00007 -0.00017 0.00001 0.00021 0.00036 31 3 C 1S 0.00204 -0.00085 0.00085 -0.00004 -0.00005 32 2S -0.00454 0.00142 -0.00200 -0.00017 -0.00002 33 2PX 0.00922 -0.00420 0.00095 0.00308 -0.00285 34 2PY 0.00476 -0.00198 -0.00090 -0.00001 0.00220 35 2PZ -0.00653 0.00278 -0.00317 -0.00223 -0.00166 36 3S -0.00439 0.00313 -0.00073 0.00205 0.00096 37 3PX 0.00399 -0.00186 -0.00349 0.00017 -0.00043 38 3PY 0.00207 -0.00166 -0.00248 -0.00032 0.00270 39 3PZ -0.00334 0.00197 0.00092 -0.00070 -0.00220 40 4XX -0.00021 0.00099 0.00005 -0.00062 0.00094 41 4YY 0.00014 -0.00010 0.00051 0.00029 -0.00046 42 4ZZ 0.00041 -0.00098 -0.00054 0.00015 -0.00030 43 4XY -0.00003 0.00033 0.00035 0.00024 -0.00017 44 4XZ 0.00016 0.00039 0.00068 0.00037 0.00005 45 4YZ -0.00007 0.00017 0.00001 -0.00021 0.00036 46 4 H 1S -0.01177 -0.01030 0.00000 0.00962 0.00000 47 2S -0.00675 -0.01396 0.00000 0.00800 0.00000 48 5 H 1S -0.01246 0.02016 0.00000 0.00350 0.00000 49 2S -0.00840 0.02148 0.00000 0.00098 0.00000 50 6 O 1S -0.00587 0.00222 0.00402 0.00158 -0.00384 51 2S 0.01418 -0.00428 -0.00963 -0.00403 0.00934 52 2PX -0.01436 -0.00558 -0.00426 0.00204 -0.01706 53 2PY -0.00317 -0.00029 -0.02026 -0.01240 0.01882 54 2PZ 0.01412 -0.02537 -0.01736 0.00416 -0.01101 55 3S 0.02247 -0.00806 -0.00838 -0.00220 0.00767 56 3PX -0.00793 -0.00616 -0.00546 0.00156 -0.01063 57 3PY -0.00237 -0.00008 -0.01307 -0.00762 0.01209 58 3PZ 0.00884 -0.01828 -0.01079 0.00327 -0.00922 59 4XX -0.00061 -0.00030 -0.00006 0.00045 -0.00036 60 4YY -0.00027 0.00002 -0.00087 -0.00094 0.00088 61 4ZZ -0.00041 0.00077 0.00036 0.00023 -0.00007 62 4XY -0.00054 -0.00002 -0.00039 -0.00021 -0.00048 63 4XZ 0.00027 -0.00034 0.00016 -0.00001 -0.00031 64 4YZ 0.00052 -0.00072 -0.00064 0.00023 -0.00043 65 7 O 1S -0.00587 0.00222 -0.00402 0.00158 0.00384 66 2S 0.01418 -0.00428 0.00963 -0.00403 -0.00934 67 2PX -0.01437 -0.00558 0.00426 0.00204 0.01706 68 2PY 0.00317 0.00030 -0.02027 0.01240 0.01882 69 2PZ 0.01412 -0.02537 0.01736 0.00416 0.01101 70 3S 0.02247 -0.00806 0.00838 -0.00220 -0.00767 71 3PX -0.00793 -0.00616 0.00546 0.00156 0.01063 72 3PY 0.00236 0.00008 -0.01307 0.00762 0.01209 73 3PZ 0.00884 -0.01828 0.01079 0.00327 0.00922 74 4XX -0.00061 -0.00030 0.00006 0.00045 0.00036 75 4YY -0.00027 0.00002 0.00087 -0.00094 -0.00088 76 4ZZ -0.00041 0.00077 -0.00036 0.00023 0.00007 77 4XY 0.00054 0.00002 -0.00039 0.00021 -0.00048 78 4XZ 0.00027 -0.00034 -0.00016 -0.00001 0.00031 79 4YZ -0.00052 0.00072 -0.00064 -0.00023 -0.00043 80 8 C 1S 0.00012 0.00018 0.00010 -0.00004 0.00000 81 2S -0.00037 -0.00042 0.00010 -0.00002 -0.00018 82 2PX 0.00039 0.00069 -0.00034 0.00008 -0.00017 83 2PY 0.00001 0.00003 0.00019 0.00025 0.00019 84 2PZ 0.00033 -0.00072 -0.00018 0.00028 0.00010 85 3S 0.00022 -0.00327 -0.00169 0.00121 0.00112 86 3PX -0.00023 0.00055 0.00040 -0.00015 -0.00082 87 3PY 0.00006 -0.00064 0.00054 0.00047 0.00025 88 3PZ 0.00035 -0.00178 0.00047 0.00038 0.00109 89 4XX 0.00006 0.00012 -0.00009 0.00001 -0.00013 90 4YY -0.00003 -0.00006 0.00005 -0.00001 0.00003 91 4ZZ -0.00004 -0.00010 0.00012 0.00000 0.00009 92 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00001 93 4XZ 0.00004 0.00004 0.00000 -0.00001 -0.00004 94 4YZ 0.00002 -0.00006 0.00001 0.00001 0.00003 95 9 C 1S 0.00013 -0.00039 0.00036 0.00011 0.00054 96 2S -0.00008 0.00057 -0.00077 -0.00007 -0.00090 97 2PX -0.00003 -0.00261 0.00255 0.00005 0.00280 98 2PY 0.00012 -0.00067 0.00083 -0.00024 0.00054 99 2PZ 0.00030 -0.00122 0.00134 0.00013 0.00144 100 3S -0.00108 0.00517 -0.00118 -0.00128 -0.00448 101 3PX -0.00037 -0.00101 0.00217 -0.00026 0.00182 102 3PY 0.00031 -0.00271 0.00108 0.00014 0.00117 103 3PZ 0.00056 -0.00226 0.00122 0.00085 0.00203 104 4XX -0.00005 -0.00018 0.00006 0.00007 0.00014 105 4YY 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 106 4ZZ 0.00001 0.00000 0.00004 -0.00002 0.00007 107 4XY 0.00004 0.00003 0.00001 0.00003 -0.00003 108 4XZ -0.00002 0.00007 0.00008 -0.00004 0.00014 109 4YZ 0.00000 0.00003 0.00002 -0.00001 0.00000 110 10 C 1S -0.00012 0.00020 -0.00003 -0.00029 -0.00003 111 2S 0.00013 0.00017 -0.00031 0.00019 -0.00053 112 2PX -0.00077 0.00155 0.00151 -0.00150 0.00179 113 2PY -0.00021 0.00044 0.00008 -0.00022 -0.00002 114 2PZ -0.00049 0.00020 0.00085 -0.00060 0.00096 115 3S 0.00062 -0.00253 0.00127 0.00016 0.00150 116 3PX -0.00089 0.00198 0.00106 -0.00128 0.00111 117 3PY -0.00002 0.00022 -0.00020 -0.00017 -0.00004 118 3PZ -0.00067 0.00197 0.00001 -0.00073 -0.00054 119 4XX -0.00006 0.00000 0.00009 -0.00001 0.00006 120 4YY -0.00001 0.00005 0.00001 -0.00002 -0.00003 121 4ZZ -0.00005 0.00020 -0.00010 -0.00004 -0.00014 122 4XY 0.00001 -0.00005 0.00011 0.00004 0.00012 123 4XZ -0.00001 0.00001 0.00000 -0.00001 -0.00002 124 4YZ 0.00001 0.00000 0.00005 0.00002 0.00005 125 11 C 1S -0.00012 0.00020 0.00003 -0.00029 0.00003 126 2S 0.00013 0.00017 0.00031 0.00019 0.00053 127 2PX -0.00077 0.00155 -0.00151 -0.00151 -0.00179 128 2PY 0.00021 -0.00044 0.00008 0.00022 -0.00002 129 2PZ -0.00049 0.00020 -0.00085 -0.00060 -0.00096 130 3S 0.00062 -0.00253 -0.00127 0.00016 -0.00150 131 3PX -0.00089 0.00198 -0.00106 -0.00128 -0.00111 132 3PY 0.00002 -0.00022 -0.00020 0.00017 -0.00004 133 3PZ -0.00067 0.00197 -0.00001 -0.00073 0.00054 134 4XX -0.00006 0.00000 -0.00009 -0.00001 -0.00006 135 4YY -0.00001 0.00005 -0.00001 -0.00002 0.00003 136 4ZZ -0.00005 0.00020 0.00010 -0.00004 0.00014 137 4XY -0.00001 0.00005 0.00011 -0.00004 0.00012 138 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00002 139 4YZ -0.00001 0.00000 0.00005 -0.00002 0.00005 140 12 C 1S 0.00013 -0.00039 -0.00036 0.00011 -0.00054 141 2S -0.00008 0.00058 0.00077 -0.00007 0.00090 142 2PX -0.00003 -0.00261 -0.00255 0.00005 -0.00280 143 2PY -0.00012 0.00067 0.00083 0.00024 0.00054 144 2PZ 0.00030 -0.00122 -0.00134 0.00013 -0.00144 145 3S -0.00108 0.00517 0.00118 -0.00128 0.00448 146 3PX -0.00037 -0.00101 -0.00217 -0.00026 -0.00182 147 3PY -0.00031 0.00271 0.00108 -0.00014 0.00117 148 3PZ 0.00057 -0.00227 -0.00122 0.00085 -0.00203 149 4XX -0.00005 -0.00018 -0.00006 0.00007 -0.00014 150 4YY 0.00003 -0.00001 0.00002 -0.00001 0.00005 151 4ZZ 0.00001 0.00000 -0.00004 -0.00002 -0.00007 152 4XY -0.00004 -0.00003 0.00001 -0.00003 -0.00003 153 4XZ -0.00002 0.00007 -0.00008 -0.00004 -0.00014 154 4YZ 0.00000 -0.00003 0.00002 0.00001 0.00000 155 13 C 1S 0.00012 0.00018 -0.00010 -0.00004 0.00000 156 2S -0.00037 -0.00042 -0.00010 -0.00002 0.00018 157 2PX 0.00039 0.00069 0.00034 0.00008 0.00017 158 2PY -0.00001 -0.00003 0.00019 -0.00025 0.00019 159 2PZ 0.00033 -0.00072 0.00018 0.00028 -0.00010 160 3S 0.00023 -0.00327 0.00169 0.00121 -0.00112 161 3PX -0.00023 0.00055 -0.00040 -0.00015 0.00082 162 3PY -0.00006 0.00064 0.00054 -0.00047 0.00025 163 3PZ 0.00035 -0.00178 -0.00047 0.00038 -0.00109 164 4XX 0.00006 0.00012 0.00009 0.00001 0.00013 165 4YY -0.00003 -0.00006 -0.00005 -0.00001 -0.00003 166 4ZZ -0.00004 -0.00010 -0.00012 0.00000 -0.00009 167 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00001 168 4XZ 0.00004 0.00004 0.00000 -0.00001 0.00004 169 4YZ -0.00002 0.00006 0.00001 -0.00001 0.00003 170 14 H 1S 0.00027 0.00052 -0.00055 0.00009 -0.00047 171 2S 0.00045 0.00215 -0.00105 -0.00028 -0.00082 172 15 H 1S 0.00007 0.00020 -0.00008 -0.00024 -0.00044 173 2S 0.00037 -0.00002 -0.00004 0.00013 0.00071 174 16 H 1S 0.00007 0.00020 0.00008 -0.00024 0.00044 175 2S 0.00037 -0.00002 0.00004 0.00013 -0.00071 176 17 H 1S -0.00031 -0.00010 -0.00047 -0.00007 -0.00027 177 2S -0.00007 -0.00079 -0.00118 -0.00011 -0.00106 178 18 H 1S -0.00008 0.00009 0.00018 0.00010 0.00030 179 2S -0.00012 0.00024 -0.00011 0.00016 -0.00036 180 19 H 1S -0.00008 0.00009 -0.00018 0.00010 -0.00030 181 2S -0.00012 0.00024 0.00011 0.00016 0.00036 182 20 H 1S 0.00076 -0.00173 -0.00022 0.00060 -0.00069 183 2S 0.00136 -0.00332 -0.00055 -0.00027 -0.00090 184 21 H 1S 0.00076 -0.00173 0.00022 0.00060 0.00069 185 2S 0.00135 -0.00332 0.00055 -0.00027 0.00090 186 22 H 1S 0.00027 0.00052 0.00055 0.00009 0.00047 187 2S 0.00044 0.00215 0.00105 -0.00028 0.00082 188 23 H 1S -0.00031 -0.00010 0.00047 -0.00007 0.00027 189 2S -0.00007 -0.00079 0.00118 -0.00011 0.00106 16 17 18 19 20 16 2 C 1S 2.05292 17 2S -0.06290 0.33277 18 2PX -0.01238 0.01753 0.34116 19 2PY 0.00423 -0.01232 0.03571 0.42501 20 2PZ 0.01362 -0.02547 0.01990 -0.02820 0.38255 21 3S -0.17954 0.27788 0.09327 0.01090 -0.01276 22 3PX -0.02124 0.04159 0.15701 0.03006 0.07677 23 3PY 0.00798 -0.00541 0.04403 0.11396 0.02348 24 3PZ -0.00010 -0.01561 0.07157 0.01127 0.17697 25 4XX -0.01258 -0.01104 -0.01124 0.00835 0.01265 26 4YY -0.01770 0.00064 0.00662 -0.01082 -0.00663 27 4ZZ -0.01407 -0.00733 0.00189 0.01043 -0.00398 28 4XY -0.00104 0.00202 0.00501 -0.00152 -0.01122 29 4XZ 0.00350 -0.00833 0.01125 -0.00894 -0.00315 30 4YZ 0.00392 -0.00805 -0.01150 -0.00858 0.00858 31 3 C 1S 0.01905 -0.04081 -0.00924 0.08070 -0.00789 32 2S -0.04081 0.07664 0.01777 -0.16696 0.01258 33 2PX -0.00924 0.01777 0.12907 0.00686 0.09008 34 2PY -0.08070 0.16696 -0.00685 -0.31473 -0.03306 35 2PZ -0.00788 0.01258 0.09008 0.03306 0.13320 36 3S 0.00600 0.02459 0.04094 -0.14154 0.05998 37 3PX -0.00182 0.00019 0.08109 0.00498 0.05314 38 3PY -0.00012 0.01855 -0.01242 -0.09248 -0.01519 39 3PZ -0.00300 0.01271 0.05610 0.03581 0.09228 40 4XX 0.00329 -0.00781 0.00201 0.01367 0.00098 41 4YY -0.00641 0.01141 -0.00099 -0.00782 0.00092 42 4ZZ 0.00325 -0.00754 -0.00293 0.00958 -0.00499 43 4XY -0.00022 0.00065 0.01146 0.00390 0.00385 44 4XZ -0.00109 0.00248 -0.00059 -0.00379 -0.00047 45 4YZ 0.00101 -0.00202 0.00374 0.00002 0.01406 46 4 H 1S -0.00470 0.01248 -0.02114 0.00567 0.01095 47 2S -0.00407 0.01245 -0.04377 -0.00610 -0.00414 48 5 H 1S -0.00289 0.00535 -0.00924 0.00498 0.00846 49 2S -0.00162 0.00091 -0.01377 -0.00198 0.00895 50 6 O 1S -0.00129 0.00454 -0.00808 -0.00181 0.00528 51 2S 0.00616 -0.01450 0.02110 0.01649 -0.00810 52 2PX 0.00824 -0.01878 -0.04391 0.03805 -0.02781 53 2PY 0.02280 -0.05430 0.02894 0.05634 -0.00891 54 2PZ -0.00060 0.00309 -0.03380 -0.04375 -0.05356 55 3S -0.00637 -0.00024 0.04438 -0.02534 -0.04286 56 3PX 0.00565 -0.01352 -0.03740 0.02238 -0.03336 57 3PY 0.01371 -0.03636 0.02569 0.04027 -0.00694 58 3PZ 0.00024 0.00016 -0.03648 -0.03508 -0.05140 59 4XX 0.00048 -0.00032 0.00183 0.00342 0.00421 60 4YY 0.00139 -0.00221 0.00110 0.00261 0.00180 61 4ZZ 0.00109 -0.00131 -0.00247 0.00260 -0.00101 62 4XY -0.00089 0.00186 -0.00228 -0.00561 -0.00040 63 4XZ 0.00004 -0.00018 0.00060 0.00110 -0.00044 64 4YZ 0.00074 -0.00175 0.00163 0.00373 -0.00009 65 7 O 1S 0.00456 -0.00657 0.02957 -0.00747 -0.01988 66 2S -0.00848 0.00976 -0.06723 0.02760 0.04698 67 2PX -0.05723 0.12526 -0.19763 0.10870 0.17306 68 2PY 0.02709 -0.05488 0.10392 -0.03232 -0.06317 69 2PZ 0.03017 -0.05563 0.16619 -0.05817 -0.05817 70 3S 0.01614 -0.02382 -0.05826 -0.03695 0.03632 71 3PX -0.02631 0.06396 -0.11812 0.05899 0.08389 72 3PY 0.02049 -0.04186 0.07241 -0.02646 -0.04919 73 3PZ 0.01369 -0.02389 0.07681 -0.03419 -0.04761 74 4XX -0.00410 0.00658 0.00401 0.00789 0.00716 75 4YY -0.00145 0.00143 -0.00470 0.00068 0.00339 76 4ZZ -0.00049 -0.00032 -0.00068 0.00442 -0.00856 77 4XY 0.00464 -0.00919 0.01025 0.00304 -0.00954 78 4XZ 0.00463 -0.00755 0.00455 -0.00331 0.00248 79 4YZ -0.00250 0.00452 -0.00984 -0.00318 0.00084 80 8 C 1S -0.00282 0.00530 0.00767 0.00347 0.00189 81 2S 0.00429 -0.00872 -0.02177 -0.00703 -0.00371 82 2PX -0.00906 0.01963 0.02853 0.01209 0.01223 83 2PY 0.00138 -0.00339 -0.00154 -0.00467 0.00528 84 2PZ -0.00461 0.00879 0.00615 0.00910 -0.00880 85 3S 0.01481 -0.02926 -0.02926 -0.02635 -0.02021 86 3PX -0.00891 0.01556 0.00537 0.00806 0.01457 87 3PY 0.00357 -0.00582 -0.02111 -0.00950 -0.00533 88 3PZ -0.00379 0.00553 0.00130 0.01046 -0.01495 89 4XX -0.00134 0.00210 0.00798 0.00209 0.00620 90 4YY 0.00011 -0.00032 -0.00331 -0.00077 -0.00229 91 4ZZ 0.00044 -0.00091 -0.00472 -0.00113 -0.00328 92 4XY -0.00041 0.00076 0.00078 0.00055 0.00024 93 4XZ -0.00074 0.00167 0.00244 0.00078 0.00104 94 4YZ -0.00007 0.00038 -0.00058 -0.00038 -0.00108 95 9 C 1S -0.00147 0.00119 -0.00632 0.00004 -0.01081 96 2S 0.00181 -0.01430 0.00723 -0.00338 0.01516 97 2PX 0.01368 -0.02012 -0.10796 -0.03206 -0.10705 98 2PY 0.00686 -0.00736 -0.04575 -0.02358 -0.03463 99 2PZ 0.00689 -0.01363 -0.07683 -0.01699 -0.08740 100 3S 0.00715 -0.00409 0.00961 -0.00178 0.05191 101 3PX -0.00111 -0.00114 -0.06682 -0.01519 -0.07058 102 3PY 0.00262 -0.00631 -0.02034 -0.00173 -0.03139 103 3PZ 0.00670 -0.01098 -0.06165 -0.02890 -0.06447 104 4XX -0.00119 0.00220 0.00280 0.00257 0.00456 105 4YY 0.00031 -0.00170 -0.00228 -0.00277 -0.00087 106 4ZZ -0.00079 0.00089 0.00196 0.00189 -0.00148 107 4XY -0.00025 0.00108 0.00260 -0.00084 0.00275 108 4XZ -0.00155 0.00395 0.00702 0.00398 0.00337 109 4YZ -0.00052 0.00126 0.00284 -0.00033 0.00283 110 10 C 1S -0.00166 0.00180 0.00484 0.00044 0.00667 111 2S 0.00116 -0.00602 -0.01380 -0.00088 -0.02032 112 2PX -0.00416 0.01242 0.01314 0.00841 -0.00036 113 2PY -0.00083 -0.00014 0.00386 0.00409 -0.00084 114 2PZ -0.00393 0.01721 0.02142 0.00208 0.02029 115 3S 0.00369 -0.00315 0.01191 0.01001 -0.00187 116 3PX -0.00602 0.01417 0.02800 0.01609 0.01597 117 3PY -0.00447 0.00325 -0.00274 0.00836 -0.01338 118 3PZ -0.00517 0.01226 0.01201 0.00314 0.01787 119 4XX -0.00066 0.00061 -0.00165 0.00002 -0.00129 120 4YY -0.00014 -0.00023 -0.00236 -0.00062 -0.00246 121 4ZZ -0.00095 0.00085 0.00518 0.00172 0.00541 122 4XY 0.00079 -0.00130 -0.00519 -0.00095 -0.00557 123 4XZ -0.00040 0.00101 0.00317 0.00036 0.00468 124 4YZ 0.00017 -0.00015 -0.00097 0.00002 -0.00106 125 11 C 1S -0.00108 0.00162 0.00376 -0.00055 0.00435 126 2S 0.00300 -0.00286 -0.00775 0.00090 -0.00757 127 2PX -0.01071 0.02644 0.07707 0.00724 0.08487 128 2PY 0.00246 -0.00472 -0.01631 -0.00548 -0.01601 129 2PZ -0.00776 0.01445 0.04684 -0.00143 0.04883 130 3S -0.00067 -0.00074 -0.02260 0.01519 -0.02334 131 3PX -0.00773 0.01822 0.06758 0.01243 0.07817 132 3PY -0.00063 -0.00174 -0.02085 -0.00247 -0.02592 133 3PZ -0.00504 0.00987 0.04931 0.00029 0.04850 134 4XX -0.00006 0.00021 -0.00010 -0.00040 0.00031 135 4YY -0.00009 0.00011 -0.00019 -0.00065 -0.00022 136 4ZZ 0.00010 -0.00029 0.00115 0.00164 0.00114 137 4XY -0.00001 0.00018 0.00039 0.00093 -0.00042 138 4XZ -0.00010 0.00010 0.00098 0.00008 0.00096 139 4YZ 0.00009 0.00039 -0.00013 0.00005 -0.00009 140 12 C 1S -0.00125 0.00320 0.00537 -0.00259 0.00613 141 2S 0.00386 -0.00360 -0.01635 0.00595 -0.01545 142 2PX -0.00399 0.01065 -0.00171 -0.02276 0.00825 143 2PY 0.00599 -0.00961 -0.00607 0.02097 -0.00661 144 2PZ -0.00304 0.00923 0.00329 -0.01508 0.00789 145 3S 0.00098 -0.00736 0.00711 0.00904 -0.00980 146 3PX -0.00330 0.00826 0.01414 -0.01745 0.02765 147 3PY 0.00030 -0.00323 0.01321 -0.00081 0.00949 148 3PZ -0.00403 0.00922 0.00076 -0.02613 0.00062 149 4XX 0.00028 -0.00063 -0.00025 0.00114 0.00002 150 4YY -0.00028 0.00069 -0.00033 -0.00144 -0.00043 151 4ZZ -0.00013 0.00049 0.00271 0.00129 0.00302 152 4XY 0.00035 -0.00033 -0.00141 0.00105 -0.00092 153 4XZ -0.00057 0.00100 0.00596 0.00141 0.00630 154 4YZ 0.00037 -0.00050 -0.00158 0.00048 -0.00136 155 13 C 1S -0.00147 0.00216 0.00951 0.00004 0.00802 156 2S 0.00288 -0.00502 -0.01924 -0.00009 -0.01749 157 2PX -0.00345 0.00572 0.02348 -0.00268 0.01990 158 2PY 0.00187 -0.00241 -0.00793 0.00006 -0.00646 159 2PZ 0.00258 -0.00295 -0.01053 -0.00059 -0.01228 160 3S 0.00537 -0.00578 -0.07122 -0.00957 -0.05797 161 3PX -0.00029 -0.00007 0.00993 -0.00051 0.00390 162 3PY 0.00111 -0.00046 -0.00241 0.00513 0.00428 163 3PZ 0.00191 -0.00200 -0.01338 0.00238 -0.01364 164 4XX -0.00015 0.00014 0.00216 0.00130 0.00081 165 4YY -0.00001 -0.00002 -0.00135 -0.00089 -0.00064 166 4ZZ -0.00027 0.00057 -0.00004 -0.00030 0.00026 167 4XY 0.00001 0.00018 -0.00014 0.00033 -0.00055 168 4XZ -0.00024 0.00035 0.00177 -0.00015 0.00112 169 4YZ -0.00004 0.00007 0.00057 0.00098 0.00037 170 14 H 1S -0.00662 0.01282 0.02882 0.01030 0.01918 171 2S -0.00856 0.01772 0.06543 0.01898 0.04301 172 15 H 1S 0.00461 -0.00899 -0.01795 -0.01646 -0.00627 173 2S 0.00460 -0.00762 -0.02733 -0.02411 -0.01808 174 16 H 1S -0.00219 0.00384 -0.00336 -0.01101 -0.00448 175 2S -0.00386 0.00689 0.00209 -0.02256 0.00459 176 17 H 1S -0.00115 0.00135 0.00121 0.00116 0.00332 177 2S -0.00294 0.00495 0.01094 0.00426 0.01178 178 18 H 1S -0.00010 -0.00094 0.00314 0.00186 0.00130 179 2S -0.00075 -0.00068 -0.00173 0.00232 -0.00220 180 19 H 1S -0.00038 0.00273 0.00741 0.00176 0.00678 181 2S -0.00041 0.00290 0.01787 0.00235 0.01625 182 20 H 1S 0.01630 -0.03525 -0.00840 0.04328 0.00096 183 2S 0.01925 -0.03698 -0.01890 0.06454 0.01498 184 21 H 1S -0.06744 0.13366 0.07807 0.17632 -0.18056 185 2S -0.01790 0.04137 0.03823 0.14029 -0.16175 186 22 H 1S -0.00012 -0.00034 0.00832 0.00071 0.00548 187 2S -0.00080 0.00036 0.02880 0.00598 0.02658 188 23 H 1S 0.00560 -0.01073 -0.02107 -0.00838 -0.00766 189 2S 0.00225 -0.00495 -0.01984 0.00004 -0.02340 21 22 23 24 25 21 3S 0.31737 22 3PX 0.06762 0.09924 23 3PY -0.01008 0.02678 0.05250 24 3PZ 0.01527 0.05850 0.02394 0.10079 25 4XX -0.00921 -0.00275 0.00199 0.00430 0.00279 26 4YY 0.00104 0.00036 -0.00113 -0.00160 -0.00096 27 4ZZ -0.00576 0.00050 0.00154 -0.00197 -0.00042 28 4XY 0.00381 0.00055 -0.00185 -0.00405 -0.00081 29 4XZ -0.00260 0.00146 -0.00078 0.00122 -0.00014 30 4YZ -0.01208 -0.00454 -0.00124 0.00071 0.00048 31 3 C 1S 0.00600 -0.00182 0.00012 -0.00300 0.00329 32 2S 0.02459 0.00020 -0.01855 0.01271 -0.00781 33 2PX 0.04093 0.08108 0.01242 0.05610 0.00201 34 2PY 0.14155 -0.00498 -0.09247 -0.03581 -0.01367 35 2PZ 0.05997 0.05313 0.01518 0.09229 0.00098 36 3S -0.04583 0.01911 0.00965 0.03186 -0.00488 37 3PX 0.01910 0.04217 0.01205 0.04337 0.00069 38 3PY -0.00965 -0.01205 -0.01466 -0.01646 -0.00402 39 3PZ 0.03186 0.04336 0.01645 0.05673 0.00242 40 4XX -0.00488 0.00069 0.00402 0.00242 0.00059 41 4YY 0.01060 0.00162 -0.00310 -0.00113 -0.00025 42 4ZZ -0.00772 -0.00303 0.00162 -0.00286 0.00017 43 4XY 0.00661 0.00625 0.00141 0.00413 -0.00019 44 4XZ 0.00299 0.00036 -0.00216 -0.00161 0.00001 45 4YZ -0.00433 0.00432 0.00326 0.00707 0.00058 46 4 H 1S 0.01148 -0.01121 0.00269 0.00343 -0.00349 47 2S -0.00136 -0.02450 -0.00762 -0.01213 -0.00589 48 5 H 1S 0.01995 -0.00693 0.00933 0.00675 0.00218 49 2S 0.01802 -0.01034 0.00665 0.00670 0.00550 50 6 O 1S -0.02385 -0.00216 0.00898 -0.00232 0.00007 51 2S 0.04848 0.00466 -0.01491 0.00973 0.00015 52 2PX -0.02670 -0.04460 0.00746 -0.00523 -0.00250 53 2PY -0.13062 -0.01568 0.07116 0.02546 -0.00132 54 2PZ -0.00368 -0.03685 -0.03161 -0.04261 -0.00205 55 3S 0.09187 0.01379 -0.04135 -0.00881 -0.00294 56 3PX -0.01921 -0.03752 0.00245 -0.01195 -0.00159 57 3PY -0.08467 -0.00729 0.04878 0.01786 -0.00135 58 3PZ -0.00860 -0.03393 -0.02525 -0.03891 -0.00189 59 4XX 0.00007 0.00093 0.00159 0.00276 -0.00004 60 4YY -0.00720 0.00001 0.00370 0.00215 0.00015 61 4ZZ -0.00216 -0.00108 0.00114 -0.00116 0.00026 62 4XY -0.00026 -0.00241 -0.00102 0.00007 -0.00037 63 4XZ 0.00010 0.00045 -0.00055 -0.00065 0.00004 64 4YZ -0.00036 0.00043 0.00044 -0.00009 0.00011 65 7 O 1S 0.03773 -0.00344 -0.01121 0.01010 -0.00436 66 2S -0.09440 0.01230 0.02298 -0.02344 0.01092 67 2PX 0.04539 -0.03577 0.01926 0.03987 -0.00560 68 2PY -0.07615 -0.00341 0.05267 -0.00719 -0.01354 69 2PZ -0.06979 0.07743 -0.02169 -0.02659 -0.03015 70 3S -0.14984 0.01353 0.01537 -0.03902 0.00897 71 3PX 0.00998 -0.02204 0.00571 0.01124 -0.00600 72 3PY -0.05566 -0.00329 0.03276 -0.00738 -0.00914 73 3PZ -0.04446 0.03509 -0.01627 -0.02793 -0.02100 74 4XX 0.00724 0.00372 0.00308 0.00427 -0.00034 75 4YY 0.00313 0.00003 -0.00292 0.00117 0.00077 76 4ZZ 0.00194 -0.00278 0.00059 -0.00304 -0.00006 77 4XY -0.00533 0.00164 0.00190 -0.00202 0.00025 78 4XZ -0.00496 0.00095 -0.00050 0.00222 -0.00021 79 4YZ 0.00404 -0.00479 -0.00125 -0.00036 0.00101 80 8 C 1S 0.00796 0.00606 0.00510 0.00170 -0.00112 81 2S -0.01998 -0.00665 -0.00814 -0.01192 0.00193 82 2PX 0.04016 0.00955 0.02404 0.02449 -0.00476 83 2PY -0.00867 0.00322 -0.00416 0.00399 0.00028 84 2PZ 0.02999 0.00131 0.01473 -0.00552 -0.00072 85 3S -0.03592 -0.01618 -0.01482 -0.02300 0.00006 86 3PX 0.02395 0.00211 0.01033 0.01401 -0.00132 87 3PY -0.01971 -0.01008 -0.00401 -0.00758 -0.00019 88 3PZ 0.01136 0.00054 0.00729 -0.00851 -0.00203 89 4XX 0.00526 0.00449 0.00260 0.00461 0.00011 90 4YY -0.00183 -0.00226 -0.00016 -0.00180 -0.00009 91 4ZZ -0.00262 -0.00249 -0.00241 -0.00212 -0.00014 92 4XY 0.00148 0.00010 0.00074 0.00069 -0.00014 93 4XZ 0.00188 0.00151 0.00139 0.00122 -0.00015 94 4YZ 0.00097 -0.00039 0.00053 -0.00069 -0.00011 95 9 C 1S 0.01520 0.00393 0.00195 -0.00016 -0.00156 96 2S 0.00285 -0.00876 -0.00948 0.01058 0.00291 97 2PX -0.05574 -0.05403 -0.03171 -0.07629 -0.00342 98 2PY -0.05149 -0.02837 0.01020 -0.02509 -0.00280 99 2PZ -0.00669 -0.06206 -0.03239 -0.03968 -0.00655 100 3S 0.02034 -0.00296 -0.00295 0.03069 0.00838 101 3PX -0.02121 -0.03635 -0.02222 -0.04595 -0.00322 102 3PY -0.02148 -0.01165 -0.00018 -0.01935 -0.00323 103 3PZ -0.02106 -0.04389 -0.02391 -0.03738 -0.00528 104 4XX 0.00229 0.00299 0.00194 0.00216 -0.00011 105 4YY -0.00371 -0.00215 0.00008 -0.00093 -0.00002 106 4ZZ 0.00149 0.00160 -0.00042 -0.00009 -0.00015 107 4XY 0.00194 0.00122 -0.00012 0.00190 -0.00005 108 4XZ 0.00522 0.00477 0.00252 0.00339 -0.00026 109 4YZ 0.00089 0.00263 0.00075 0.00109 0.00014 110 10 C 1S 0.00493 0.00487 0.00262 0.00710 0.00003 111 2S 0.00654 -0.01780 -0.01393 -0.00705 -0.00027 112 2PX 0.02667 0.01829 -0.00435 0.01505 -0.00261 113 2PY 0.01262 0.00411 -0.00272 0.00148 -0.00023 114 2PZ -0.00772 0.04004 0.02384 0.00366 0.00025 115 3S 0.00823 0.00965 -0.00629 0.00079 -0.00236 116 3PX 0.02426 0.02838 0.00538 0.01968 -0.00087 117 3PY 0.00304 -0.00390 -0.00100 -0.00404 -0.00058 118 3PZ 0.01345 0.01603 0.00733 0.01213 0.00141 119 4XX -0.00039 -0.00034 0.00002 -0.00117 -0.00008 120 4YY -0.00240 -0.00145 0.00041 -0.00168 -0.00002 121 4ZZ 0.00309 0.00328 0.00110 0.00336 0.00039 122 4XY -0.00198 -0.00442 -0.00221 -0.00330 -0.00020 123 4XZ 0.00130 0.00201 0.00109 0.00287 0.00002 124 4YZ -0.00222 0.00020 0.00055 -0.00174 0.00005 125 11 C 1S 0.00590 0.00210 -0.00130 0.00272 0.00004 126 2S -0.02381 -0.00064 0.00889 -0.00976 0.00004 127 2PX 0.03582 0.07320 0.03411 0.05445 0.00224 128 2PY -0.00769 -0.02078 -0.00981 -0.00599 -0.00072 129 2PZ 0.05508 0.03159 -0.00179 0.04592 0.00086 130 3S -0.02228 -0.01467 0.00899 -0.01217 -0.00077 131 3PX 0.03457 0.05819 0.02674 0.05311 0.00221 132 3PY -0.00907 -0.01997 -0.00698 -0.01333 -0.00093 133 3PZ 0.02589 0.03717 0.01056 0.03473 0.00121 134 4XX 0.00075 -0.00007 -0.00014 0.00036 0.00002 135 4YY 0.00167 -0.00038 -0.00091 0.00019 0.00001 136 4ZZ -0.00072 0.00053 0.00069 0.00076 0.00007 137 4XY 0.00095 0.00035 -0.00045 0.00053 -0.00013 138 4XZ 0.00082 0.00030 -0.00034 0.00073 -0.00005 139 4YZ -0.00124 0.00114 0.00103 -0.00091 -0.00002 140 12 C 1S 0.00086 0.00353 0.00036 0.00352 -0.00016 141 2S -0.02498 -0.00995 0.00596 -0.01869 -0.00002 142 2PX 0.01083 0.00227 0.00201 0.00689 0.00069 143 2PY -0.05315 -0.00636 0.01890 -0.00777 0.00029 144 2PZ -0.00593 0.02214 0.01449 -0.00843 0.00052 145 3S -0.02211 0.00106 0.00964 -0.00936 0.00027 146 3PX 0.00934 0.01307 0.00728 0.01639 0.00108 147 3PY -0.00882 0.00606 0.00353 0.00525 0.00072 148 3PZ 0.00554 0.00967 -0.00052 -0.00743 -0.00014 149 4XX -0.00036 -0.00088 -0.00054 0.00062 -0.00006 150 4YY 0.00237 -0.00035 -0.00129 -0.00040 -0.00006 151 4ZZ 0.00044 0.00259 0.00181 0.00207 0.00011 152 4XY -0.00033 -0.00053 0.00017 -0.00059 0.00006 153 4XZ 0.00273 0.00453 0.00162 0.00438 0.00016 154 4YZ -0.00138 -0.00045 0.00028 -0.00126 -0.00001 155 13 C 1S 0.00836 0.00684 0.00003 0.00723 -0.00010 156 2S -0.01224 -0.01836 -0.00215 -0.01045 0.00008 157 2PX 0.02107 0.02169 -0.00438 0.01416 -0.00053 158 2PY -0.00866 -0.00265 0.00229 -0.01072 0.00021 159 2PZ -0.01815 -0.01077 -0.00639 -0.00845 -0.00045 160 3S -0.02963 -0.04831 -0.01516 -0.04243 -0.00159 161 3PX 0.00380 0.00683 -0.00112 0.00412 -0.00057 162 3PY -0.00863 0.00202 0.00689 -0.00097 0.00036 163 3PZ -0.01112 -0.00968 -0.00377 -0.00876 -0.00028 164 4XX 0.00005 0.00079 -0.00005 0.00097 -0.00007 165 4YY 0.00021 -0.00064 -0.00069 -0.00082 0.00003 166 4ZZ 0.00039 0.00053 0.00089 0.00009 -0.00001 167 4XY 0.00078 -0.00059 0.00063 0.00012 -0.00012 168 4XZ 0.00156 0.00110 -0.00030 0.00111 -0.00002 169 4YZ 0.00092 0.00035 0.00092 0.00029 0.00003 170 14 H 1S 0.03016 0.01474 0.01888 0.01982 -0.00147 171 2S 0.04597 0.03531 0.02790 0.03931 -0.00035 172 15 H 1S -0.02903 -0.01764 0.00558 -0.00599 -0.00001 173 2S -0.03499 -0.02259 0.00384 -0.01396 -0.00159 174 16 H 1S 0.02331 -0.00205 -0.01139 -0.00384 -0.00033 175 2S 0.03274 0.00229 -0.01531 0.00129 0.00011 176 17 H 1S 0.00825 0.00183 0.00614 0.00324 0.00039 177 2S 0.01210 0.01152 0.01207 0.00808 0.00064 178 18 H 1S 0.00961 -0.00076 -0.00454 0.00621 0.00000 179 2S 0.01499 -0.00662 -0.00922 0.00598 0.00009 180 19 H 1S -0.00433 0.01344 0.00854 -0.00301 0.00119 181 2S -0.00757 0.02286 0.01388 0.00058 0.00110 182 20 H 1S -0.06632 -0.00323 0.02773 0.00000 0.00324 183 2S -0.05822 -0.00223 0.02804 0.00225 0.00471 184 21 H 1S 0.13351 0.02566 0.03566 -0.06277 -0.00942 185 2S 0.04162 -0.00207 0.02043 -0.06027 -0.00736 186 22 H 1S 0.00218 0.00535 -0.00646 0.00555 -0.00016 187 2S 0.00805 0.02056 -0.00280 0.01913 0.00090 188 23 H 1S -0.03138 -0.00869 -0.01768 -0.00736 0.00062 189 2S -0.02352 -0.01017 -0.01765 -0.01194 -0.00146 26 27 28 29 30 26 4YY 0.00119 27 4ZZ -0.00014 0.00147 28 4XY 0.00014 0.00047 0.00154 29 4XZ 0.00062 -0.00038 0.00033 0.00159 30 4YZ -0.00009 0.00011 -0.00059 -0.00003 0.00176 31 3 C 1S -0.00641 0.00325 0.00022 -0.00109 -0.00101 32 2S 0.01141 -0.00754 -0.00065 0.00248 0.00202 33 2PX -0.00100 -0.00293 -0.01146 -0.00059 -0.00374 34 2PY 0.00782 -0.00958 0.00390 0.00379 0.00002 35 2PZ 0.00092 -0.00499 -0.00385 -0.00047 -0.01406 36 3S 0.01060 -0.00772 -0.00661 0.00299 0.00433 37 3PX 0.00162 -0.00303 -0.00625 0.00036 -0.00432 38 3PY 0.00310 -0.00162 0.00141 0.00216 0.00326 39 3PZ -0.00113 -0.00286 -0.00413 -0.00161 -0.00707 40 4XX -0.00025 0.00017 0.00019 0.00001 -0.00058 41 4YY -0.00004 -0.00032 -0.00013 -0.00021 0.00017 42 4ZZ -0.00032 0.00076 -0.00001 -0.00019 0.00013 43 4XY 0.00013 0.00001 0.00023 0.00044 -0.00050 44 4XZ -0.00021 -0.00019 -0.00044 0.00001 0.00002 45 4YZ -0.00017 -0.00013 -0.00050 -0.00002 0.00065 46 4 H 1S 0.00060 0.00141 0.00014 -0.00067 0.00148 47 2S 0.00093 0.00390 0.00059 -0.00223 0.00346 48 5 H 1S 0.00015 -0.00331 -0.00176 0.00214 -0.00066 49 2S 0.00001 -0.00594 -0.00294 0.00406 -0.00034 50 6 O 1S -0.00111 -0.00031 -0.00022 -0.00016 0.00026 51 2S 0.00170 0.00077 0.00028 0.00043 -0.00053 52 2PX 0.00338 0.00249 0.00686 -0.00002 -0.00517 53 2PY 0.00516 0.00015 0.00421 0.00111 -0.00299 54 2PZ -0.00175 0.00387 -0.00376 -0.00223 0.00258 55 3S 0.00284 0.00111 0.00040 0.00183 -0.00035 56 3PX 0.00176 0.00200 0.00463 0.00014 -0.00255 57 3PY 0.00394 0.00012 0.00255 0.00088 -0.00214 58 3PZ -0.00074 0.00316 -0.00118 -0.00126 0.00244 59 4XX 0.00013 -0.00003 -0.00036 -0.00005 -0.00015 60 4YY 0.00004 0.00000 0.00042 -0.00011 -0.00028 61 4ZZ -0.00013 0.00003 -0.00010 0.00011 0.00038 62 4XY 0.00043 -0.00018 0.00035 0.00009 -0.00021 63 4XZ -0.00025 0.00013 -0.00002 -0.00009 -0.00022 64 4YZ -0.00024 0.00030 -0.00028 -0.00013 -0.00003 65 7 O 1S 0.00165 0.00024 0.00515 0.00435 -0.00352 66 2S -0.00372 -0.00008 -0.01186 -0.01007 0.00774 67 2PX -0.00747 0.00924 -0.00783 -0.02252 0.01170 68 2PY 0.01637 -0.00241 -0.01148 0.01251 0.00870 69 2PZ 0.00675 0.02321 0.01349 -0.00380 0.00181 70 3S -0.00006 -0.00057 -0.01638 -0.00819 0.01328 71 3PX -0.00425 0.00817 -0.00261 -0.01441 0.00719 72 3PY 0.01091 -0.00132 -0.00650 0.00879 0.00521 73 3PZ 0.00439 0.01601 0.00815 -0.00437 0.00276 74 4XX -0.00010 0.00021 -0.00022 -0.00032 -0.00006 75 4YY -0.00086 0.00009 0.00087 -0.00061 -0.00071 76 4ZZ 0.00013 -0.00010 0.00010 0.00032 -0.00032 77 4XY 0.00031 -0.00011 0.00019 0.00098 -0.00048 78 4XZ 0.00013 0.00025 0.00023 0.00046 0.00017 79 4YZ -0.00016 -0.00104 -0.00036 0.00015 0.00006 80 8 C 1S 0.00020 -0.00020 -0.00013 0.00002 -0.00081 81 2S -0.00096 -0.00010 0.00022 -0.00014 0.00141 82 2PX 0.00147 0.00069 -0.00048 -0.00043 -0.00193 83 2PY -0.00045 -0.00045 -0.00023 -0.00014 -0.00024 84 2PZ -0.00008 0.00035 0.00059 0.00087 -0.00061 85 3S -0.00008 0.00187 0.00202 0.00168 0.00454 86 3PX -0.00013 0.00029 -0.00018 -0.00055 -0.00043 87 3PY -0.00015 0.00027 -0.00059 -0.00079 0.00078 88 3PZ 0.00025 0.00152 0.00083 -0.00064 -0.00013 89 4XX -0.00009 -0.00007 0.00009 0.00039 -0.00010 90 4YY 0.00008 0.00007 0.00004 -0.00014 0.00009 91 4ZZ 0.00002 0.00009 -0.00011 -0.00034 0.00001 92 4XY 0.00000 0.00006 -0.00003 -0.00001 -0.00008 93 4XZ 0.00006 -0.00003 0.00000 -0.00002 -0.00013 94 4YZ 0.00005 0.00000 0.00003 -0.00004 0.00001 95 9 C 1S 0.00014 -0.00017 -0.00075 -0.00159 -0.00090 96 2S -0.00121 -0.00024 0.00183 0.00366 0.00218 97 2PX 0.00212 0.00024 -0.00244 -0.00738 -0.00148 98 2PY 0.00335 -0.00073 0.00112 -0.00300 0.00141 99 2PZ 0.00171 0.00275 -0.00236 -0.00460 -0.00159 100 3S -0.00304 -0.00392 0.00020 0.00519 0.00187 101 3PX 0.00146 0.00022 -0.00169 -0.00548 -0.00266 102 3PY 0.00141 0.00186 0.00191 -0.00237 0.00051 103 3PZ 0.00199 0.00185 -0.00186 -0.00373 0.00001 104 4XX -0.00011 0.00018 -0.00002 -0.00011 0.00004 105 4YY 0.00018 -0.00005 0.00010 0.00004 0.00019 106 4ZZ 0.00004 0.00002 -0.00014 -0.00022 -0.00036 107 4XY -0.00003 0.00000 -0.00002 0.00016 -0.00002 108 4XZ 0.00012 -0.00011 -0.00016 -0.00023 -0.00047 109 4YZ -0.00001 -0.00014 -0.00001 0.00006 -0.00006 110 10 C 1S -0.00020 -0.00108 -0.00006 -0.00025 0.00004 111 2S -0.00036 0.00087 -0.00018 0.00052 -0.00038 112 2PX 0.00225 -0.00294 -0.00513 -0.00626 -0.00560 113 2PY -0.00039 0.00001 -0.00105 -0.00017 -0.00101 114 2PZ 0.00211 -0.00330 -0.00184 -0.00395 -0.00269 115 3S -0.00038 0.00304 0.00173 -0.00070 0.00044 116 3PX 0.00145 -0.00289 -0.00372 -0.00417 -0.00507 117 3PY 0.00027 -0.00024 -0.00115 -0.00096 -0.00192 118 3PZ 0.00071 -0.00319 -0.00274 -0.00185 -0.00278 119 4XX 0.00003 0.00001 -0.00002 -0.00020 -0.00003 120 4YY 0.00011 -0.00006 0.00005 -0.00009 -0.00001 121 4ZZ -0.00018 -0.00014 0.00003 0.00035 -0.00005 122 4XY 0.00003 0.00015 -0.00004 -0.00013 -0.00006 123 4XZ -0.00003 -0.00001 0.00002 0.00009 0.00006 124 4YZ -0.00002 0.00002 -0.00003 -0.00003 -0.00005 125 11 C 1S -0.00011 -0.00034 -0.00023 0.00011 -0.00014 126 2S 0.00013 0.00064 0.00065 0.00006 0.00084 127 2PX 0.00039 -0.00370 -0.00020 -0.00009 0.00035 128 2PY 0.00063 0.00032 0.00009 -0.00045 -0.00013 129 2PZ 0.00070 -0.00267 -0.00080 -0.00056 -0.00087 130 3S 0.00033 0.00090 -0.00060 -0.00226 -0.00037 131 3PX 0.00014 -0.00317 -0.00114 0.00002 -0.00042 132 3PY 0.00067 0.00010 -0.00032 -0.00093 -0.00087 133 3PZ 0.00057 -0.00225 -0.00014 0.00079 -0.00062 134 4XX 0.00000 -0.00002 0.00009 0.00003 0.00009 135 4YY -0.00002 0.00001 0.00010 0.00008 0.00011 136 4ZZ 0.00000 -0.00008 -0.00027 -0.00007 -0.00029 137 4XY 0.00010 -0.00011 -0.00032 -0.00032 -0.00035 138 4XZ 0.00004 -0.00006 -0.00015 -0.00004 -0.00021 139 4YZ 0.00007 -0.00007 -0.00003 -0.00014 -0.00004 140 12 C 1S 0.00000 -0.00018 0.00032 0.00011 0.00055 141 2S 0.00005 0.00085 -0.00024 -0.00052 -0.00046 142 2PX -0.00062 0.00096 0.00564 0.00240 0.00618 143 2PY 0.00002 0.00049 -0.00277 -0.00128 -0.00234 144 2PZ -0.00080 0.00065 0.00410 0.00226 0.00476 145 3S 0.00112 -0.00089 -0.00044 0.00075 -0.00281 146 3PX -0.00042 0.00009 0.00363 0.00255 0.00451 147 3PY 0.00022 -0.00101 -0.00123 0.00087 -0.00179 148 3PZ -0.00028 0.00051 0.00344 0.00210 0.00383 149 4XX 0.00004 0.00004 -0.00017 -0.00011 -0.00022 150 4YY 0.00000 0.00000 0.00013 0.00006 0.00008 151 4ZZ -0.00004 -0.00007 -0.00007 -0.00004 0.00005 152 4XY -0.00004 0.00007 0.00010 -0.00009 0.00013 153 4XZ 0.00005 -0.00027 -0.00028 -0.00002 -0.00017 154 4YZ -0.00004 0.00010 0.00013 -0.00001 0.00013 155 13 C 1S 0.00000 -0.00047 -0.00011 0.00025 -0.00021 156 2S 0.00020 0.00086 0.00063 -0.00036 0.00043 157 2PX 0.00044 -0.00098 -0.00102 0.00023 -0.00102 158 2PY 0.00038 -0.00006 -0.00043 -0.00046 0.00042 159 2PZ 0.00045 0.00082 -0.00013 -0.00011 0.00011 160 3S -0.00019 0.00257 0.00072 -0.00285 0.00142 161 3PX 0.00071 -0.00045 -0.00025 0.00032 -0.00083 162 3PY 0.00028 -0.00045 -0.00112 -0.00107 -0.00020 163 3PZ 0.00005 0.00081 0.00014 -0.00056 0.00043 164 4XX 0.00008 -0.00008 -0.00034 -0.00009 -0.00039 165 4YY -0.00002 0.00002 0.00013 0.00005 0.00016 166 4ZZ -0.00004 0.00005 0.00023 0.00006 0.00020 167 4XY 0.00003 0.00005 0.00006 -0.00001 0.00001 168 4XZ 0.00004 -0.00008 -0.00009 0.00001 -0.00009 169 4YZ -0.00003 -0.00002 -0.00005 0.00000 -0.00009 170 14 H 1S 0.00012 0.00003 0.00014 0.00094 -0.00095 171 2S 0.00015 -0.00124 -0.00024 0.00234 -0.00230 172 15 H 1S 0.00151 -0.00082 0.00164 0.00037 0.00202 173 2S 0.00242 -0.00073 0.00011 -0.00076 0.00161 174 16 H 1S 0.00016 -0.00012 0.00120 0.00046 0.00071 175 2S -0.00005 -0.00055 0.00164 0.00139 0.00148 176 17 H 1S -0.00047 0.00004 0.00090 0.00026 0.00061 177 2S -0.00062 -0.00006 0.00122 0.00054 0.00115 178 18 H 1S 0.00002 -0.00006 -0.00050 -0.00020 -0.00051 179 2S -0.00015 -0.00026 -0.00126 -0.00045 -0.00108 180 19 H 1S -0.00013 -0.00057 0.00009 0.00030 -0.00024 181 2S -0.00007 -0.00047 0.00038 0.00057 0.00025 182 20 H 1S 0.00005 0.00233 -0.00237 -0.00088 0.00684 183 2S -0.00317 0.00400 -0.00047 -0.00150 0.00678 184 21 H 1S 0.00045 0.00454 0.00712 -0.00423 -0.01373 185 2S 0.00035 0.00606 0.00609 -0.00365 -0.01066 186 22 H 1S 0.00037 -0.00038 -0.00126 -0.00027 -0.00132 187 2S 0.00022 -0.00168 -0.00296 -0.00026 -0.00265 188 23 H 1S -0.00027 0.00005 -0.00054 -0.00135 0.00052 189 2S 0.00033 0.00086 -0.00068 -0.00275 -0.00084 31 32 33 34 35 31 3 C 1S 2.05292 32 2S -0.06289 0.33277 33 2PX -0.01238 0.01753 0.34116 34 2PY -0.00423 0.01232 -0.03571 0.42500 35 2PZ 0.01362 -0.02547 0.01990 0.02820 0.38255 36 3S -0.17954 0.27788 0.09327 -0.01090 -0.01275 37 3PX -0.02124 0.04159 0.15701 -0.03006 0.07677 38 3PY -0.00798 0.00541 -0.04403 0.11396 -0.02348 39 3PZ -0.00011 -0.01561 0.07157 -0.01127 0.17697 40 4XX -0.01258 -0.01104 -0.01124 -0.00835 0.01265 41 4YY -0.01770 0.00064 0.00662 0.01082 -0.00663 42 4ZZ -0.01407 -0.00733 0.00189 -0.01043 -0.00398 43 4XY 0.00104 -0.00202 -0.00502 -0.00152 0.01122 44 4XZ 0.00350 -0.00833 0.01125 0.00894 -0.00314 45 4YZ -0.00392 0.00805 0.01150 -0.00858 -0.00858 46 4 H 1S -0.00470 0.01249 -0.02114 -0.00567 0.01095 47 2S -0.00407 0.01245 -0.04377 0.00609 -0.00414 48 5 H 1S -0.00289 0.00535 -0.00924 -0.00498 0.00846 49 2S -0.00162 0.00091 -0.01377 0.00198 0.00895 50 6 O 1S 0.00456 -0.00657 0.02957 0.00747 -0.01988 51 2S -0.00848 0.00976 -0.06723 -0.02760 0.04698 52 2PX -0.05723 0.12526 -0.19765 -0.10870 0.17304 53 2PY -0.02709 0.05489 -0.10393 -0.03232 0.06316 54 2PZ 0.03017 -0.05562 0.16617 0.05817 -0.05816 55 3S 0.01614 -0.02382 -0.05826 0.03694 0.03633 56 3PX -0.02631 0.06396 -0.11813 -0.05899 0.08389 57 3PY -0.02049 0.04186 -0.07241 -0.02647 0.04919 58 3PZ 0.01369 -0.02389 0.07680 0.03419 -0.04761 59 4XX -0.00410 0.00658 0.00401 -0.00789 0.00716 60 4YY -0.00145 0.00143 -0.00470 -0.00068 0.00339 61 4ZZ -0.00049 -0.00032 -0.00068 -0.00442 -0.00856 62 4XY -0.00464 0.00919 -0.01025 0.00304 0.00954 63 4XZ 0.00463 -0.00755 0.00455 0.00331 0.00248 64 4YZ 0.00250 -0.00452 0.00984 -0.00318 -0.00084 65 7 O 1S -0.00129 0.00454 -0.00808 0.00181 0.00528 66 2S 0.00616 -0.01450 0.02110 -0.01649 -0.00810 67 2PX 0.00824 -0.01878 -0.04391 -0.03805 -0.02781 68 2PY -0.02280 0.05430 -0.02894 0.05633 0.00891 69 2PZ -0.00060 0.00309 -0.03381 0.04375 -0.05356 70 3S -0.00637 -0.00024 0.04438 0.02534 -0.04287 71 3PX 0.00565 -0.01352 -0.03740 -0.02238 -0.03337 72 3PY -0.01371 0.03636 -0.02568 0.04027 0.00695 73 3PZ 0.00024 0.00015 -0.03648 0.03508 -0.05140 74 4XX 0.00048 -0.00032 0.00183 -0.00342 0.00421 75 4YY 0.00139 -0.00221 0.00111 -0.00261 0.00180 76 4ZZ 0.00109 -0.00131 -0.00247 -0.00260 -0.00101 77 4XY 0.00089 -0.00186 0.00228 -0.00561 0.00040 78 4XZ 0.00004 -0.00018 0.00060 -0.00110 -0.00044 79 4YZ -0.00074 0.00175 -0.00163 0.00373 0.00009 80 8 C 1S -0.00147 0.00216 0.00951 -0.00004 0.00802 81 2S 0.00288 -0.00502 -0.01924 0.00009 -0.01750 82 2PX -0.00345 0.00572 0.02347 0.00268 0.01990 83 2PY -0.00187 0.00241 0.00794 0.00006 0.00646 84 2PZ 0.00258 -0.00294 -0.01053 0.00059 -0.01229 85 3S 0.00538 -0.00578 -0.07121 0.00957 -0.05796 86 3PX -0.00029 -0.00007 0.00992 0.00051 0.00389 87 3PY -0.00111 0.00047 0.00241 0.00512 -0.00428 88 3PZ 0.00191 -0.00199 -0.01338 -0.00238 -0.01363 89 4XX -0.00015 0.00014 0.00216 -0.00130 0.00081 90 4YY -0.00001 -0.00002 -0.00135 0.00089 -0.00064 91 4ZZ -0.00027 0.00057 -0.00004 0.00029 0.00025 92 4XY -0.00001 -0.00017 0.00015 0.00033 0.00055 93 4XZ -0.00024 0.00035 0.00177 0.00015 0.00112 94 4YZ 0.00004 -0.00007 -0.00057 0.00098 -0.00037 95 9 C 1S -0.00125 0.00320 0.00537 0.00259 0.00613 96 2S 0.00386 -0.00360 -0.01635 -0.00595 -0.01545 97 2PX -0.00399 0.01065 -0.00171 0.02276 0.00825 98 2PY -0.00599 0.00961 0.00607 0.02097 0.00661 99 2PZ -0.00304 0.00923 0.00329 0.01508 0.00789 100 3S 0.00097 -0.00736 0.00710 -0.00905 -0.00981 101 3PX -0.00330 0.00826 0.01413 0.01745 0.02764 102 3PY -0.00030 0.00323 -0.01320 -0.00081 -0.00949 103 3PZ -0.00403 0.00922 0.00076 0.02612 0.00062 104 4XX 0.00028 -0.00063 -0.00025 -0.00114 0.00002 105 4YY -0.00028 0.00069 -0.00033 0.00144 -0.00043 106 4ZZ -0.00012 0.00049 0.00271 -0.00129 0.00302 107 4XY -0.00035 0.00033 0.00141 0.00105 0.00092 108 4XZ -0.00057 0.00100 0.00596 -0.00141 0.00630 109 4YZ -0.00037 0.00050 0.00158 0.00048 0.00136 110 10 C 1S -0.00108 0.00162 0.00376 0.00055 0.00436 111 2S 0.00300 -0.00286 -0.00775 -0.00090 -0.00757 112 2PX -0.01071 0.02643 0.07707 -0.00724 0.08487 113 2PY -0.00246 0.00472 0.01631 -0.00548 0.01600 114 2PZ -0.00776 0.01445 0.04683 0.00143 0.04883 115 3S -0.00067 -0.00074 -0.02260 -0.01518 -0.02335 116 3PX -0.00773 0.01822 0.06758 -0.01244 0.07818 117 3PY 0.00063 0.00174 0.02085 -0.00246 0.02592 118 3PZ -0.00504 0.00987 0.04931 -0.00030 0.04850 119 4XX -0.00006 0.00021 -0.00010 0.00040 0.00031 120 4YY -0.00009 0.00011 -0.00019 0.00065 -0.00022 121 4ZZ 0.00010 -0.00029 0.00115 -0.00164 0.00114 122 4XY 0.00001 -0.00018 -0.00039 0.00093 0.00042 123 4XZ -0.00010 0.00010 0.00098 -0.00008 0.00096 124 4YZ -0.00009 -0.00039 0.00013 0.00005 0.00009 125 11 C 1S -0.00166 0.00180 0.00484 -0.00044 0.00667 126 2S 0.00116 -0.00602 -0.01380 0.00088 -0.02032 127 2PX -0.00416 0.01242 0.01314 -0.00841 -0.00036 128 2PY 0.00083 0.00014 -0.00386 0.00409 0.00084 129 2PZ -0.00393 0.01721 0.02142 -0.00208 0.02030 130 3S 0.00369 -0.00314 0.01191 -0.01001 -0.00187 131 3PX -0.00602 0.01417 0.02800 -0.01608 0.01597 132 3PY 0.00447 -0.00325 0.00273 0.00837 0.01338 133 3PZ -0.00517 0.01226 0.01202 -0.00314 0.01787 134 4XX -0.00066 0.00061 -0.00165 -0.00002 -0.00129 135 4YY -0.00014 -0.00023 -0.00236 0.00062 -0.00246 136 4ZZ -0.00095 0.00085 0.00518 -0.00172 0.00541 137 4XY -0.00079 0.00130 0.00519 -0.00095 0.00557 138 4XZ -0.00040 0.00101 0.00317 -0.00036 0.00468 139 4YZ -0.00017 0.00015 0.00097 0.00002 0.00106 140 12 C 1S -0.00147 0.00119 -0.00632 -0.00004 -0.01081 141 2S 0.00181 -0.01430 0.00723 0.00338 0.01516 142 2PX 0.01368 -0.02012 -0.10795 0.03206 -0.10705 143 2PY -0.00686 0.00736 0.04575 -0.02358 0.03464 144 2PZ 0.00689 -0.01363 -0.07684 0.01699 -0.08741 145 3S 0.00716 -0.00410 0.00961 0.00179 0.05191 146 3PX -0.00111 -0.00114 -0.06681 0.01519 -0.07057 147 3PY -0.00262 0.00631 0.02035 -0.00173 0.03139 148 3PZ 0.00670 -0.01098 -0.06165 0.02891 -0.06448 149 4XX -0.00119 0.00220 0.00280 -0.00257 0.00456 150 4YY 0.00031 -0.00170 -0.00228 0.00277 -0.00087 151 4ZZ -0.00079 0.00089 0.00196 -0.00189 -0.00147 152 4XY 0.00025 -0.00108 -0.00260 -0.00084 -0.00275 153 4XZ -0.00155 0.00395 0.00702 -0.00398 0.00337 154 4YZ 0.00052 -0.00126 -0.00284 -0.00033 -0.00283 155 13 C 1S -0.00282 0.00530 0.00767 -0.00347 0.00189 156 2S 0.00429 -0.00872 -0.02177 0.00703 -0.00371 157 2PX -0.00906 0.01963 0.02853 -0.01209 0.01224 158 2PY -0.00138 0.00339 0.00154 -0.00467 -0.00528 159 2PZ -0.00461 0.00879 0.00615 -0.00910 -0.00879 160 3S 0.01480 -0.02926 -0.02927 0.02634 -0.02022 161 3PX -0.00891 0.01556 0.00537 -0.00805 0.01457 162 3PY -0.00357 0.00582 0.02111 -0.00951 0.00533 163 3PZ -0.00379 0.00553 0.00129 -0.01046 -0.01494 164 4XX -0.00134 0.00210 0.00798 -0.00209 0.00620 165 4YY 0.00011 -0.00032 -0.00331 0.00077 -0.00229 166 4ZZ 0.00044 -0.00091 -0.00471 0.00113 -0.00328 167 4XY 0.00041 -0.00076 -0.00078 0.00055 -0.00024 168 4XZ -0.00074 0.00167 0.00244 -0.00079 0.00104 169 4YZ 0.00007 -0.00038 0.00058 -0.00038 0.00108 170 14 H 1S -0.00012 -0.00034 0.00833 -0.00071 0.00548 171 2S -0.00080 0.00037 0.02881 -0.00598 0.02658 172 15 H 1S -0.00219 0.00384 -0.00336 0.01101 -0.00448 173 2S -0.00386 0.00689 0.00209 0.02256 0.00459 174 16 H 1S 0.00461 -0.00899 -0.01795 0.01646 -0.00627 175 2S 0.00460 -0.00762 -0.02733 0.02411 -0.01809 176 17 H 1S 0.00560 -0.01072 -0.02107 0.00838 -0.00766 177 2S 0.00225 -0.00494 -0.01982 -0.00004 -0.02339 178 18 H 1S -0.00038 0.00273 0.00741 -0.00176 0.00678 179 2S -0.00041 0.00290 0.01787 -0.00235 0.01626 180 19 H 1S -0.00010 -0.00094 0.00314 -0.00186 0.00130 181 2S -0.00075 -0.00068 -0.00173 -0.00232 -0.00221 182 20 H 1S -0.06744 0.13366 0.07807 -0.17631 -0.18057 183 2S -0.01790 0.04137 0.03824 -0.14028 -0.16176 184 21 H 1S 0.01630 -0.03525 -0.00840 -0.04328 0.00096 185 2S 0.01925 -0.03698 -0.01889 -0.06454 0.01499 186 22 H 1S -0.00662 0.01281 0.02882 -0.01030 0.01918 187 2S -0.00856 0.01772 0.06543 -0.01898 0.04302 188 23 H 1S -0.00115 0.00135 0.00121 -0.00116 0.00332 189 2S -0.00294 0.00495 0.01094 -0.00426 0.01178 36 37 38 39 40 36 3S 0.31738 37 3PX 0.06763 0.09924 38 3PY 0.01008 -0.02678 0.05250 39 3PZ 0.01528 0.05850 -0.02394 0.10078 40 4XX -0.00921 -0.00275 -0.00199 0.00430 0.00279 41 4YY 0.00104 0.00036 0.00113 -0.00160 -0.00096 42 4ZZ -0.00576 0.00050 -0.00154 -0.00197 -0.00042 43 4XY -0.00381 -0.00055 -0.00185 0.00405 0.00081 44 4XZ -0.00260 0.00146 0.00078 0.00122 -0.00014 45 4YZ 0.01208 0.00454 -0.00124 -0.00071 -0.00048 46 4 H 1S 0.01148 -0.01121 -0.00269 0.00344 -0.00349 47 2S -0.00136 -0.02451 0.00762 -0.01213 -0.00589 48 5 H 1S 0.01995 -0.00693 -0.00933 0.00674 0.00218 49 2S 0.01802 -0.01034 -0.00665 0.00669 0.00550 50 6 O 1S 0.03773 -0.00344 0.01121 0.01010 -0.00436 51 2S -0.09440 0.01231 -0.02298 -0.02345 0.01093 52 2PX 0.04540 -0.03579 -0.01926 0.03987 -0.00560 53 2PY 0.07616 0.00340 0.05266 0.00719 0.01355 54 2PZ -0.06978 0.07742 0.02170 -0.02658 -0.03015 55 3S -0.14984 0.01354 -0.01537 -0.03901 0.00897 56 3PX 0.00999 -0.02205 -0.00570 0.01124 -0.00600 57 3PY 0.05567 0.00328 0.03276 0.00738 0.00914 58 3PZ -0.04446 0.03508 0.01628 -0.02792 -0.02100 59 4XX 0.00724 0.00372 -0.00308 0.00427 -0.00034 60 4YY 0.00313 0.00003 0.00292 0.00117 0.00077 61 4ZZ 0.00194 -0.00278 -0.00059 -0.00304 -0.00006 62 4XY 0.00533 -0.00164 0.00190 0.00202 -0.00025 63 4XZ -0.00496 0.00095 0.00050 0.00222 -0.00021 64 4YZ -0.00403 0.00479 -0.00125 0.00037 -0.00101 65 7 O 1S -0.02385 -0.00216 -0.00898 -0.00232 0.00007 66 2S 0.04848 0.00466 0.01491 0.00973 0.00015 67 2PX -0.02669 -0.04461 -0.00745 -0.00523 -0.00250 68 2PY 0.13062 0.01569 0.07116 -0.02546 0.00132 69 2PZ -0.00367 -0.03686 0.03162 -0.04260 -0.00205 70 3S 0.09187 0.01379 0.04135 -0.00882 -0.00295 71 3PX -0.01921 -0.03753 -0.00245 -0.01195 -0.00159 72 3PY 0.08466 0.00729 0.04878 -0.01786 0.00135 73 3PZ -0.00859 -0.03394 0.02526 -0.03890 -0.00189 74 4XX 0.00008 0.00093 -0.00159 0.00276 -0.00004 75 4YY -0.00720 0.00001 -0.00370 0.00215 0.00015 76 4ZZ -0.00216 -0.00108 -0.00114 -0.00116 0.00026 77 4XY 0.00026 0.00241 -0.00102 -0.00007 0.00037 78 4XZ 0.00010 0.00045 0.00055 -0.00065 0.00004 79 4YZ 0.00036 -0.00043 0.00044 0.00009 -0.00011 80 8 C 1S 0.00836 0.00685 -0.00003 0.00723 -0.00010 81 2S -0.01224 -0.01837 0.00215 -0.01045 0.00008 82 2PX 0.02107 0.02169 0.00438 0.01415 -0.00053 83 2PY 0.00865 0.00265 0.00228 0.01072 -0.00021 84 2PZ -0.01815 -0.01077 0.00639 -0.00845 -0.00045 85 3S -0.02964 -0.04830 0.01516 -0.04243 -0.00159 86 3PX 0.00380 0.00683 0.00112 0.00411 -0.00057 87 3PY 0.00863 -0.00202 0.00688 0.00097 -0.00036 88 3PZ -0.01112 -0.00968 0.00376 -0.00875 -0.00028 89 4XX 0.00005 0.00080 0.00005 0.00097 -0.00007 90 4YY 0.00021 -0.00064 0.00069 -0.00082 0.00003 91 4ZZ 0.00039 0.00053 -0.00089 0.00009 -0.00001 92 4XY -0.00078 0.00059 0.00063 -0.00012 0.00012 93 4XZ 0.00156 0.00110 0.00030 0.00111 -0.00002 94 4YZ -0.00092 -0.00035 0.00092 -0.00029 -0.00003 95 9 C 1S 0.00086 0.00353 -0.00036 0.00352 -0.00016 96 2S -0.02498 -0.00995 -0.00595 -0.01869 -0.00002 97 2PX 0.01083 0.00226 -0.00201 0.00689 0.00069 98 2PY 0.05315 0.00636 0.01890 0.00777 -0.00029 99 2PZ -0.00593 0.02214 -0.01449 -0.00843 0.00052 100 3S -0.02212 0.00106 -0.00964 -0.00936 0.00027 101 3PX 0.00934 0.01306 -0.00727 0.01638 0.00107 102 3PY 0.00883 -0.00606 0.00353 -0.00525 -0.00072 103 3PZ 0.00554 0.00966 0.00052 -0.00742 -0.00014 104 4XX -0.00036 -0.00088 0.00054 0.00062 -0.00006 105 4YY 0.00237 -0.00035 0.00129 -0.00040 -0.00006 106 4ZZ 0.00044 0.00259 -0.00181 0.00207 0.00011 107 4XY 0.00033 0.00053 0.00017 0.00059 -0.00006 108 4XZ 0.00273 0.00453 -0.00163 0.00438 0.00016 109 4YZ 0.00138 0.00045 0.00028 0.00126 0.00001 110 10 C 1S 0.00590 0.00210 0.00130 0.00272 0.00004 111 2S -0.02382 -0.00064 -0.00889 -0.00976 0.00004 112 2PX 0.03583 0.07320 -0.03410 0.05445 0.00224 113 2PY 0.00769 0.02078 -0.00980 0.00599 0.00072 114 2PZ 0.05508 0.03158 0.00179 0.04592 0.00086 115 3S -0.02228 -0.01467 -0.00898 -0.01217 -0.00077 116 3PX 0.03457 0.05819 -0.02674 0.05311 0.00221 117 3PY 0.00907 0.01996 -0.00698 0.01333 0.00093 118 3PZ 0.02589 0.03717 -0.01056 0.03473 0.00121 119 4XX 0.00075 -0.00007 0.00014 0.00036 0.00002 120 4YY 0.00167 -0.00038 0.00091 0.00019 0.00001 121 4ZZ -0.00072 0.00053 -0.00069 0.00076 0.00007 122 4XY -0.00095 -0.00035 -0.00045 -0.00053 0.00013 123 4XZ 0.00082 0.00030 0.00034 0.00073 -0.00005 124 4YZ 0.00123 -0.00114 0.00103 0.00091 0.00002 125 11 C 1S 0.00493 0.00487 -0.00262 0.00710 0.00003 126 2S 0.00653 -0.01780 0.01393 -0.00705 -0.00027 127 2PX 0.02668 0.01829 0.00436 0.01505 -0.00261 128 2PY -0.01262 -0.00410 -0.00273 -0.00149 0.00023 129 2PZ -0.00771 0.04005 -0.02384 0.00366 0.00025 130 3S 0.00823 0.00965 0.00629 0.00079 -0.00236 131 3PX 0.02426 0.02838 -0.00538 0.01969 -0.00087 132 3PY -0.00304 0.00390 -0.00100 0.00404 0.00058 133 3PZ 0.01345 0.01603 -0.00733 0.01213 0.00141 134 4XX -0.00039 -0.00034 -0.00002 -0.00117 -0.00008 135 4YY -0.00240 -0.00145 -0.00041 -0.00168 -0.00002 136 4ZZ 0.00309 0.00328 -0.00110 0.00336 0.00039 137 4XY 0.00198 0.00442 -0.00221 0.00330 0.00020 138 4XZ 0.00130 0.00201 -0.00109 0.00287 0.00002 139 4YZ 0.00222 -0.00020 0.00055 0.00174 -0.00005 140 12 C 1S 0.01520 0.00393 -0.00195 -0.00016 -0.00156 141 2S 0.00285 -0.00876 0.00948 0.01058 0.00291 142 2PX -0.05573 -0.05403 0.03171 -0.07628 -0.00342 143 2PY 0.05149 0.02837 0.01020 0.02510 0.00280 144 2PZ -0.00669 -0.06207 0.03240 -0.03968 -0.00655 145 3S 0.02034 -0.00296 0.00295 0.03069 0.00838 146 3PX -0.02120 -0.03634 0.02222 -0.04594 -0.00321 147 3PY 0.02148 0.01165 -0.00018 0.01935 0.00323 148 3PZ -0.02107 -0.04390 0.02391 -0.03739 -0.00528 149 4XX 0.00229 0.00299 -0.00194 0.00215 -0.00011 150 4YY -0.00371 -0.00215 -0.00008 -0.00093 -0.00002 151 4ZZ 0.00149 0.00160 0.00042 -0.00008 -0.00015 152 4XY -0.00194 -0.00122 -0.00012 -0.00190 0.00005 153 4XZ 0.00522 0.00477 -0.00252 0.00339 -0.00026 154 4YZ -0.00089 -0.00263 0.00075 -0.00109 -0.00014 155 13 C 1S 0.00796 0.00607 -0.00509 0.00170 -0.00112 156 2S -0.01998 -0.00665 0.00814 -0.01192 0.00193 157 2PX 0.04015 0.00955 -0.02404 0.02449 -0.00476 158 2PY 0.00868 -0.00322 -0.00415 -0.00399 -0.00028 159 2PZ 0.02998 0.00131 -0.01473 -0.00552 -0.00072 160 3S -0.03592 -0.01619 0.01482 -0.02301 0.00006 161 3PX 0.02395 0.00211 -0.01033 0.01401 -0.00132 162 3PY 0.01971 0.01008 -0.00401 0.00758 0.00019 163 3PZ 0.01136 0.00054 -0.00729 -0.00851 -0.00203 164 4XX 0.00526 0.00449 -0.00260 0.00461 0.00011 165 4YY -0.00183 -0.00226 0.00016 -0.00180 -0.00009 166 4ZZ -0.00262 -0.00249 0.00241 -0.00212 -0.00014 167 4XY -0.00147 -0.00010 0.00074 -0.00069 0.00014 168 4XZ 0.00188 0.00151 -0.00140 0.00122 -0.00015 169 4YZ -0.00097 0.00039 0.00053 0.00069 0.00011 170 14 H 1S 0.00219 0.00535 0.00646 0.00554 -0.00016 171 2S 0.00806 0.02057 0.00280 0.01913 0.00090 172 15 H 1S 0.02331 -0.00206 0.01139 -0.00384 -0.00033 173 2S 0.03274 0.00229 0.01531 0.00129 0.00011 174 16 H 1S -0.02902 -0.01764 -0.00558 -0.00599 -0.00001 175 2S -0.03499 -0.02259 -0.00385 -0.01396 -0.00159 176 17 H 1S -0.03138 -0.00869 0.01768 -0.00736 0.00062 177 2S -0.02350 -0.01017 0.01765 -0.01193 -0.00146 178 18 H 1S -0.00433 0.01344 -0.00854 -0.00301 0.00119 179 2S -0.00757 0.02287 -0.01388 0.00058 0.00110 180 19 H 1S 0.00961 -0.00076 0.00454 0.00621 0.00000 181 2S 0.01499 -0.00663 0.00922 0.00598 0.00009 182 20 H 1S 0.13351 0.02566 -0.03566 -0.06277 -0.00942 183 2S 0.04162 -0.00208 -0.02043 -0.06026 -0.00736 184 21 H 1S -0.06632 -0.00323 -0.02773 0.00000 0.00324 185 2S -0.05822 -0.00223 -0.02804 0.00225 0.00471 186 22 H 1S 0.03016 0.01474 -0.01888 0.01982 -0.00147 187 2S 0.04597 0.03531 -0.02790 0.03930 -0.00035 188 23 H 1S 0.00825 0.00183 -0.00614 0.00324 0.00039 189 2S 0.01209 0.01152 -0.01207 0.00808 0.00064 41 42 43 44 45 41 4YY 0.00119 42 4ZZ -0.00014 0.00147 43 4XY -0.00014 -0.00047 0.00154 44 4XZ 0.00062 -0.00038 -0.00033 0.00159 45 4YZ 0.00009 -0.00011 -0.00059 0.00003 0.00176 46 4 H 1S 0.00060 0.00141 -0.00014 -0.00067 -0.00148 47 2S 0.00093 0.00390 -0.00059 -0.00223 -0.00346 48 5 H 1S 0.00015 -0.00331 0.00176 0.00214 0.00066 49 2S 0.00001 -0.00594 0.00293 0.00406 0.00034 50 6 O 1S 0.00165 0.00024 -0.00515 0.00435 0.00352 51 2S -0.00372 -0.00008 0.01186 -0.01007 -0.00774 52 2PX -0.00747 0.00923 0.00783 -0.02252 -0.01170 53 2PY -0.01638 0.00241 -0.01148 -0.01251 0.00870 54 2PZ 0.00675 0.02321 -0.01349 -0.00380 -0.00181 55 3S -0.00006 -0.00057 0.01638 -0.00819 -0.01328 56 3PX -0.00425 0.00816 0.00261 -0.01441 -0.00719 57 3PY -0.01092 0.00132 -0.00650 -0.00879 0.00521 58 3PZ 0.00439 0.01601 -0.00815 -0.00437 -0.00276 59 4XX -0.00010 0.00021 0.00022 -0.00032 0.00006 60 4YY -0.00086 0.00009 -0.00087 -0.00061 0.00071 61 4ZZ 0.00013 -0.00010 -0.00010 0.00032 0.00032 62 4XY -0.00031 0.00011 0.00019 -0.00098 -0.00048 63 4XZ 0.00013 0.00025 -0.00023 0.00046 -0.00017 64 4YZ 0.00016 0.00104 -0.00036 -0.00015 0.00006 65 7 O 1S -0.00111 -0.00031 0.00022 -0.00016 -0.00026 66 2S 0.00170 0.00077 -0.00028 0.00043 0.00053 67 2PX 0.00338 0.00249 -0.00686 -0.00002 0.00517 68 2PY -0.00516 -0.00015 0.00421 -0.00111 -0.00299 69 2PZ -0.00175 0.00387 0.00376 -0.00223 -0.00258 70 3S 0.00284 0.00111 -0.00040 0.00183 0.00035 71 3PX 0.00176 0.00200 -0.00463 0.00014 0.00255 72 3PY -0.00394 -0.00012 0.00255 -0.00088 -0.00214 73 3PZ -0.00074 0.00315 0.00118 -0.00126 -0.00244 74 4XX 0.00013 -0.00003 0.00036 -0.00005 0.00015 75 4YY 0.00004 0.00000 -0.00042 -0.00011 0.00028 76 4ZZ -0.00013 0.00003 0.00010 0.00011 -0.00038 77 4XY -0.00043 0.00018 0.00035 -0.00009 -0.00021 78 4XZ -0.00025 0.00013 0.00002 -0.00009 0.00022 79 4YZ 0.00024 -0.00030 -0.00028 0.00013 -0.00003 80 8 C 1S 0.00000 -0.00047 0.00011 0.00025 0.00021 81 2S 0.00020 0.00086 -0.00063 -0.00036 -0.00043 82 2PX 0.00044 -0.00098 0.00102 0.00023 0.00102 83 2PY -0.00038 0.00006 -0.00043 0.00046 0.00042 84 2PZ 0.00045 0.00082 0.00013 -0.00011 -0.00011 85 3S -0.00019 0.00257 -0.00072 -0.00284 -0.00142 86 3PX 0.00071 -0.00045 0.00024 0.00032 0.00083 87 3PY -0.00028 0.00045 -0.00112 0.00107 -0.00020 88 3PZ 0.00005 0.00081 -0.00014 -0.00056 -0.00043 89 4XX 0.00008 -0.00008 0.00034 -0.00009 0.00039 90 4YY -0.00002 0.00002 -0.00013 0.00005 -0.00016 91 4ZZ -0.00004 0.00005 -0.00023 0.00006 -0.00020 92 4XY -0.00003 -0.00005 0.00006 0.00001 0.00001 93 4XZ 0.00004 -0.00008 0.00009 0.00001 0.00009 94 4YZ 0.00003 0.00002 -0.00005 0.00000 -0.00009 95 9 C 1S 0.00000 -0.00018 -0.00032 0.00011 -0.00055 96 2S 0.00005 0.00085 0.00024 -0.00052 0.00046 97 2PX -0.00062 0.00096 -0.00564 0.00240 -0.00618 98 2PY -0.00002 -0.00049 -0.00277 0.00128 -0.00234 99 2PZ -0.00080 0.00065 -0.00410 0.00226 -0.00476 100 3S 0.00112 -0.00089 0.00044 0.00075 0.00281 101 3PX -0.00042 0.00009 -0.00363 0.00256 -0.00451 102 3PY -0.00022 0.00101 -0.00123 -0.00087 -0.00179 103 3PZ -0.00028 0.00051 -0.00344 0.00210 -0.00383 104 4XX 0.00004 0.00004 0.00017 -0.00011 0.00022 105 4YY 0.00000 0.00000 -0.00013 0.00006 -0.00008 106 4ZZ -0.00004 -0.00007 0.00007 -0.00004 -0.00005 107 4XY 0.00004 -0.00007 0.00010 0.00009 0.00013 108 4XZ 0.00005 -0.00027 0.00028 -0.00002 0.00017 109 4YZ 0.00004 -0.00010 0.00013 0.00001 0.00013 110 10 C 1S -0.00011 -0.00034 0.00023 0.00011 0.00014 111 2S 0.00013 0.00064 -0.00065 0.00006 -0.00084 112 2PX 0.00039 -0.00370 0.00020 -0.00009 -0.00035 113 2PY -0.00063 -0.00032 0.00009 0.00045 -0.00013 114 2PZ 0.00070 -0.00267 0.00080 -0.00056 0.00087 115 3S 0.00033 0.00090 0.00060 -0.00226 0.00037 116 3PX 0.00014 -0.00317 0.00114 0.00002 0.00042 117 3PY -0.00067 -0.00010 -0.00032 0.00093 -0.00087 118 3PZ 0.00057 -0.00225 0.00014 0.00079 0.00062 119 4XX 0.00000 -0.00002 -0.00009 0.00003 -0.00009 120 4YY -0.00002 0.00001 -0.00010 0.00008 -0.00011 121 4ZZ 0.00000 -0.00008 0.00027 -0.00007 0.00029 122 4XY -0.00010 0.00011 -0.00032 0.00032 -0.00035 123 4XZ 0.00004 -0.00006 0.00015 -0.00004 0.00021 124 4YZ -0.00007 0.00007 -0.00003 0.00014 -0.00004 125 11 C 1S -0.00020 -0.00108 0.00006 -0.00025 -0.00004 126 2S -0.00036 0.00087 0.00018 0.00052 0.00038 127 2PX 0.00225 -0.00294 0.00513 -0.00626 0.00560 128 2PY 0.00039 -0.00001 -0.00105 0.00017 -0.00101 129 2PZ 0.00211 -0.00330 0.00184 -0.00395 0.00269 130 3S -0.00038 0.00304 -0.00173 -0.00070 -0.00044 131 3PX 0.00145 -0.00289 0.00372 -0.00417 0.00507 132 3PY -0.00027 0.00024 -0.00115 0.00096 -0.00192 133 3PZ 0.00071 -0.00319 0.00274 -0.00185 0.00278 134 4XX 0.00003 0.00001 0.00002 -0.00020 0.00003 135 4YY 0.00011 -0.00006 -0.00005 -0.00009 0.00001 136 4ZZ -0.00018 -0.00014 -0.00003 0.00035 0.00005 137 4XY -0.00003 -0.00015 -0.00004 0.00013 -0.00006 138 4XZ -0.00003 -0.00001 -0.00002 0.00009 -0.00006 139 4YZ 0.00002 -0.00002 -0.00003 0.00003 -0.00005 140 12 C 1S 0.00014 -0.00017 0.00075 -0.00159 0.00090 141 2S -0.00121 -0.00024 -0.00183 0.00366 -0.00218 142 2PX 0.00212 0.00024 0.00244 -0.00738 0.00148 143 2PY -0.00335 0.00073 0.00112 0.00300 0.00141 144 2PZ 0.00171 0.00275 0.00236 -0.00460 0.00159 145 3S -0.00304 -0.00392 -0.00020 0.00519 -0.00187 146 3PX 0.00146 0.00022 0.00169 -0.00548 0.00266 147 3PY -0.00141 -0.00186 0.00191 0.00237 0.00051 148 3PZ 0.00200 0.00185 0.00186 -0.00373 -0.00001 149 4XX -0.00011 0.00018 0.00002 -0.00011 -0.00004 150 4YY 0.00018 -0.00005 -0.00010 0.00004 -0.00019 151 4ZZ 0.00004 0.00002 0.00014 -0.00022 0.00036 152 4XY 0.00003 0.00000 -0.00002 -0.00016 -0.00002 153 4XZ 0.00012 -0.00011 0.00016 -0.00023 0.00047 154 4YZ 0.00001 0.00014 -0.00001 -0.00006 -0.00006 155 13 C 1S 0.00020 -0.00020 0.00013 0.00002 0.00081 156 2S -0.00096 -0.00010 -0.00022 -0.00014 -0.00141 157 2PX 0.00146 0.00069 0.00048 -0.00043 0.00193 158 2PY 0.00045 0.00045 -0.00023 0.00014 -0.00024 159 2PZ -0.00008 0.00035 -0.00059 0.00087 0.00061 160 3S -0.00008 0.00187 -0.00202 0.00168 -0.00454 161 3PX -0.00013 0.00029 0.00018 -0.00055 0.00043 162 3PY 0.00014 -0.00027 -0.00059 0.00079 0.00078 163 3PZ 0.00025 0.00152 -0.00083 -0.00064 0.00013 164 4XX -0.00009 -0.00007 -0.00009 0.00039 0.00010 165 4YY 0.00008 0.00007 -0.00004 -0.00014 -0.00009 166 4ZZ 0.00002 0.00009 0.00011 -0.00034 -0.00001 167 4XY 0.00000 -0.00006 -0.00003 0.00001 -0.00008 168 4XZ 0.00006 -0.00003 0.00000 -0.00002 0.00013 169 4YZ -0.00005 0.00000 0.00003 0.00004 0.00001 170 14 H 1S 0.00037 -0.00038 0.00126 -0.00027 0.00132 171 2S 0.00022 -0.00168 0.00296 -0.00026 0.00265 172 15 H 1S 0.00016 -0.00012 -0.00120 0.00046 -0.00071 173 2S -0.00005 -0.00055 -0.00164 0.00139 -0.00148 174 16 H 1S 0.00151 -0.00082 -0.00164 0.00037 -0.00202 175 2S 0.00242 -0.00073 -0.00011 -0.00076 -0.00161 176 17 H 1S -0.00027 0.00005 0.00054 -0.00135 -0.00052 177 2S 0.00033 0.00086 0.00068 -0.00275 0.00084 178 18 H 1S -0.00013 -0.00057 -0.00009 0.00030 0.00024 179 2S -0.00007 -0.00047 -0.00038 0.00057 -0.00025 180 19 H 1S 0.00002 -0.00006 0.00050 -0.00020 0.00051 181 2S -0.00015 -0.00026 0.00126 -0.00045 0.00108 182 20 H 1S 0.00045 0.00454 -0.00712 -0.00423 0.01373 183 2S 0.00035 0.00606 -0.00609 -0.00365 0.01066 184 21 H 1S 0.00005 0.00233 0.00237 -0.00088 -0.00684 185 2S -0.00317 0.00400 0.00047 -0.00150 -0.00678 186 22 H 1S 0.00012 0.00003 -0.00014 0.00094 0.00095 187 2S 0.00015 -0.00124 0.00024 0.00234 0.00230 188 23 H 1S -0.00047 0.00004 -0.00090 0.00026 -0.00062 189 2S -0.00063 -0.00006 -0.00122 0.00055 -0.00115 46 47 48 49 50 46 4 H 1S 0.22324 47 2S 0.17382 0.16799 48 5 H 1S -0.04515 -0.08157 0.22308 49 2S -0.08008 -0.10413 0.17402 0.17391 50 6 O 1S 0.01030 0.00523 0.00882 0.00380 2.07617 51 2S -0.02485 -0.01381 -0.02026 -0.00804 -0.17852 52 2PX 0.06007 0.10764 -0.01764 -0.05782 0.01194 53 2PY -0.01623 -0.03910 -0.01426 -0.03371 0.03980 54 2PZ 0.03283 0.08456 -0.07324 -0.14384 -0.00483 55 3S -0.04234 -0.01281 -0.04230 -0.01943 -0.25025 56 3PX 0.04933 0.07992 -0.02176 -0.05370 0.00831 57 3PY -0.00920 -0.02317 -0.00878 -0.02168 0.02498 58 3PZ 0.03362 0.07526 -0.06277 -0.10768 -0.00412 59 4XX 0.00642 0.00592 -0.00169 -0.00269 -0.01542 60 4YY -0.00047 -0.00329 0.00011 -0.00215 -0.01261 61 4ZZ -0.00220 -0.00256 0.00543 0.00591 -0.01308 62 4XY -0.00197 0.00153 -0.00048 -0.00123 0.00149 63 4XZ -0.00099 -0.00005 -0.00271 -0.00230 0.00386 64 4YZ 0.00007 0.00097 0.00172 -0.00268 -0.00138 65 7 O 1S 0.01030 0.00523 0.00882 0.00380 0.00097 66 2S -0.02485 -0.01381 -0.02026 -0.00804 -0.00182 67 2PX 0.06007 0.10764 -0.01764 -0.05782 0.00678 68 2PY 0.01622 0.03909 0.01427 0.03372 -0.01024 69 2PZ 0.03283 0.08456 -0.07323 -0.14383 -0.00701 70 3S -0.04233 -0.01281 -0.04231 -0.01944 -0.01230 71 3PX 0.04933 0.07993 -0.02176 -0.05370 0.00894 72 3PY 0.00920 0.02317 0.00879 0.02168 -0.00419 73 3PZ 0.03362 0.07526 -0.06277 -0.10767 -0.00791 74 4XX 0.00641 0.00592 -0.00169 -0.00269 0.00029 75 4YY -0.00047 -0.00329 0.00011 -0.00215 0.00035 76 4ZZ -0.00220 -0.00256 0.00543 0.00591 -0.00011 77 4XY 0.00197 -0.00153 0.00048 0.00123 -0.00085 78 4XZ -0.00099 -0.00005 -0.00271 -0.00230 -0.00016 79 4YZ -0.00007 -0.00097 -0.00172 0.00268 0.00062 80 8 C 1S -0.00161 -0.00380 0.00091 0.00033 0.00002 81 2S 0.00346 0.00821 -0.00183 -0.00042 0.00064 82 2PX -0.00432 -0.01105 0.00230 0.00176 -0.00034 83 2PY 0.00059 0.00185 0.00000 0.00445 0.00026 84 2PZ 0.00197 0.00602 -0.00341 0.00076 -0.00049 85 3S 0.01715 0.03353 -0.01358 -0.01443 -0.00425 86 3PX -0.00139 -0.00441 0.00162 0.00155 0.00121 87 3PY 0.00453 0.00889 -0.00300 0.00017 0.00172 88 3PZ 0.00619 0.01146 -0.00782 -0.01053 -0.00038 89 4XX -0.00076 -0.00152 0.00035 0.00134 -0.00011 90 4YY 0.00041 0.00085 -0.00029 -0.00047 0.00001 91 4ZZ 0.00057 0.00091 -0.00032 -0.00133 0.00008 92 4XY -0.00003 -0.00005 0.00000 0.00007 -0.00018 93 4XZ -0.00036 -0.00075 0.00013 0.00033 0.00001 94 4YZ 0.00021 0.00040 -0.00025 -0.00046 -0.00005 95 9 C 1S 0.00160 0.00238 -0.00138 -0.00283 -0.00019 96 2S -0.00198 -0.00252 0.00168 0.00407 -0.00114 97 2PX 0.01044 0.02212 -0.00775 -0.02170 0.00169 98 2PY 0.00157 0.00338 -0.00188 -0.00691 0.00107 99 2PZ 0.00437 0.00788 -0.00413 -0.01857 0.00057 100 3S -0.01720 -0.02996 0.01933 0.03526 0.00667 101 3PX 0.00329 0.00811 -0.00152 -0.01104 0.00085 102 3PY 0.00795 0.01450 -0.01078 -0.02149 -0.00316 103 3PZ 0.01004 0.01801 -0.00685 -0.01680 0.00068 104 4XX 0.00089 0.00148 -0.00064 -0.00053 -0.00009 105 4YY -0.00014 0.00005 -0.00001 -0.00024 -0.00007 106 4ZZ -0.00027 -0.00087 0.00019 -0.00051 -0.00017 107 4XY -0.00012 -0.00028 0.00000 0.00061 0.00011 108 4XZ -0.00054 -0.00200 0.00050 -0.00062 -0.00009 109 4YZ -0.00019 -0.00042 0.00011 0.00069 0.00002 110 10 C 1S -0.00099 -0.00075 0.00160 0.00222 0.00034 111 2S 0.00045 0.00025 -0.00230 -0.00036 -0.00021 112 2PX -0.00893 -0.03013 0.01193 -0.02025 -0.00091 113 2PY -0.00193 -0.00612 0.00234 0.00634 -0.00027 114 2PZ -0.00135 -0.01031 0.00200 0.00004 -0.00033 115 3S 0.00665 0.01057 -0.01363 -0.02224 -0.00424 116 3PX -0.00961 -0.02845 0.01160 -0.00689 -0.00108 117 3PY -0.00133 -0.00406 -0.00062 0.00109 0.00031 118 3PZ -0.00674 -0.01852 0.00849 0.00881 0.00230 119 4XX -0.00012 0.00017 0.00064 0.00021 0.00013 120 4YY -0.00009 -0.00015 -0.00002 0.00001 0.00004 121 4ZZ -0.00067 -0.00148 0.00050 0.00171 -0.00003 122 4XY 0.00028 0.00111 -0.00026 0.00035 0.00032 123 4XZ -0.00013 -0.00034 0.00018 0.00007 0.00006 124 4YZ 0.00012 0.00039 -0.00016 0.00057 0.00017 125 11 C 1S -0.00099 -0.00075 0.00160 0.00222 -0.00040 126 2S 0.00045 0.00026 -0.00231 -0.00036 0.00200 127 2PX -0.00893 -0.03013 0.01193 -0.02026 -0.00489 128 2PY 0.00193 0.00612 -0.00234 -0.00634 -0.00056 129 2PZ -0.00135 -0.01031 0.00199 0.00004 -0.00287 130 3S 0.00665 0.01057 -0.01362 -0.02224 0.00489 131 3PX -0.00961 -0.02845 0.01160 -0.00690 -0.00064 132 3PY 0.00133 0.00406 0.00062 -0.00108 -0.00020 133 3PZ -0.00674 -0.01852 0.00849 0.00881 -0.00270 134 4XX -0.00012 0.00017 0.00064 0.00021 -0.00013 135 4YY -0.00009 -0.00015 -0.00002 0.00001 0.00023 136 4ZZ -0.00067 -0.00148 0.00050 0.00171 0.00055 137 4XY -0.00028 -0.00111 0.00026 -0.00035 0.00003 138 4XZ -0.00013 -0.00034 0.00018 0.00007 0.00001 139 4YZ -0.00012 -0.00039 0.00016 -0.00057 0.00002 140 12 C 1S 0.00160 0.00238 -0.00138 -0.00283 -0.00086 141 2S -0.00198 -0.00252 0.00168 0.00407 0.00349 142 2PX 0.01043 0.02212 -0.00775 -0.02170 -0.00873 143 2PY -0.00157 -0.00338 0.00188 0.00691 0.00063 144 2PZ 0.00437 0.00787 -0.00413 -0.01858 -0.00200 145 3S -0.01721 -0.02996 0.01933 0.03527 -0.00107 146 3PX 0.00329 0.00810 -0.00152 -0.01103 -0.00056 147 3PY -0.00795 -0.01450 0.01078 0.02150 -0.00514 148 3PZ 0.01004 0.01801 -0.00686 -0.01680 -0.00590 149 4XX 0.00089 0.00148 -0.00064 -0.00053 -0.00014 150 4YY -0.00014 0.00005 -0.00001 -0.00024 0.00030 151 4ZZ -0.00027 -0.00087 0.00019 -0.00051 0.00013 152 4XY 0.00012 0.00028 0.00000 -0.00061 -0.00009 153 4XZ -0.00054 -0.00200 0.00050 -0.00062 0.00014 154 4YZ 0.00019 0.00042 -0.00011 -0.00069 -0.00009 155 13 C 1S -0.00161 -0.00380 0.00091 0.00033 0.00064 156 2S 0.00346 0.00821 -0.00183 -0.00042 -0.00193 157 2PX -0.00432 -0.01105 0.00230 0.00176 0.00414 158 2PY -0.00059 -0.00185 0.00000 -0.00445 0.00136 159 2PZ 0.00197 0.00603 -0.00341 0.00077 0.00133 160 3S 0.01716 0.03354 -0.01359 -0.01444 -0.00161 161 3PX -0.00140 -0.00441 0.00162 0.00156 0.00119 162 3PY -0.00453 -0.00889 0.00300 -0.00017 0.00393 163 3PZ 0.00619 0.01146 -0.00782 -0.01053 0.00017 164 4XX -0.00076 -0.00152 0.00035 0.00134 0.00050 165 4YY 0.00041 0.00085 -0.00029 -0.00047 -0.00002 166 4ZZ 0.00057 0.00091 -0.00032 -0.00133 -0.00035 167 4XY 0.00003 0.00005 0.00000 -0.00007 -0.00018 168 4XZ -0.00036 -0.00075 0.00013 0.00033 0.00016 169 4YZ -0.00021 -0.00040 0.00025 0.00046 0.00006 170 14 H 1S -0.00315 -0.00621 0.00147 0.00573 -0.00077 171 2S -0.01202 -0.02294 0.00858 0.01584 -0.00185 172 15 H 1S -0.00156 -0.00163 0.00088 -0.00006 0.00048 173 2S 0.00010 0.00146 0.00089 -0.00076 0.00100 174 16 H 1S -0.00156 -0.00164 0.00088 -0.00006 0.00148 175 2S 0.00010 0.00146 0.00089 -0.00076 -0.00442 176 17 H 1S 0.00166 0.00247 -0.00002 -0.00306 -0.00244 177 2S 0.00239 0.00286 -0.00284 -0.01091 -0.00140 178 18 H 1S 0.00055 -0.00007 -0.00145 0.00836 0.00100 179 2S -0.00087 -0.00138 0.00245 0.00939 -0.00012 180 19 H 1S 0.00055 -0.00008 -0.00145 0.00836 -0.00029 181 2S -0.00088 -0.00138 0.00245 0.00939 -0.00071 182 20 H 1S -0.00065 -0.00188 -0.00698 -0.01670 0.01381 183 2S 0.00024 0.00473 -0.01629 -0.02750 0.01476 184 21 H 1S -0.00065 -0.00188 -0.00698 -0.01670 -0.00265 185 2S 0.00024 0.00473 -0.01628 -0.02749 -0.00168 186 22 H 1S -0.00314 -0.00621 0.00147 0.00573 0.00273 187 2S -0.01202 -0.02294 0.00858 0.01584 0.00418 188 23 H 1S 0.00167 0.00247 -0.00002 -0.00306 0.00075 189 2S 0.00239 0.00286 -0.00284 -0.01091 0.00087 51 52 53 54 55 51 2S 0.50326 52 2PX -0.02523 0.62836 53 2PY -0.07417 0.02419 0.65651 54 2PZ 0.00409 0.14124 -0.03806 0.73531 55 3S 0.60138 -0.05333 -0.21835 0.05354 0.77283 56 3PX -0.01710 0.38924 0.03307 0.16000 -0.03273 57 3PY -0.04692 0.03296 0.42298 -0.03398 -0.13843 58 3PZ 0.00395 0.14647 -0.04281 0.48989 0.04005 59 4XX -0.00223 0.01332 -0.00386 0.00315 -0.00368 60 4YY -0.00825 -0.00183 0.04033 -0.00212 -0.01809 61 4ZZ -0.00726 -0.00440 -0.00475 -0.00748 -0.00847 62 4XY -0.00330 0.02684 0.00749 0.00425 -0.00511 63 4XZ -0.00826 -0.00221 -0.00148 0.00754 -0.00798 64 4YZ 0.00283 0.00383 -0.00270 0.02912 0.00456 65 7 O 1S -0.00182 0.00678 0.01024 -0.00701 -0.01230 66 2S 0.00426 -0.01313 -0.02663 0.01229 0.02537 67 2PX -0.01313 -0.01234 -0.00272 0.00606 -0.05119 68 2PY 0.02662 0.00272 0.13340 -0.00478 0.05484 69 2PZ 0.01230 0.00606 0.00479 0.00049 0.05300 70 3S 0.02537 -0.05117 -0.05484 0.05301 0.07892 71 3PX -0.01958 -0.00797 -0.00174 -0.00423 -0.04290 72 3PY 0.01140 0.00444 0.10354 -0.00865 0.02627 73 3PZ 0.01508 0.00037 0.00116 0.01009 0.04406 74 4XX -0.00037 0.00264 -0.00298 -0.00164 -0.00096 75 4YY -0.00113 -0.00076 0.00222 0.00044 -0.00484 76 4ZZ 0.00041 0.00104 -0.00167 -0.00342 0.00053 77 4XY 0.00205 0.00013 0.00306 -0.00019 0.00296 78 4XZ 0.00058 -0.00079 0.00312 0.00099 0.00047 79 4YZ -0.00139 0.00010 -0.00157 -0.00051 -0.00225 80 8 C 1S 0.00015 -0.00445 -0.00088 -0.00385 -0.00038 81 2S -0.00146 0.00828 -0.00102 0.00808 -0.00485 82 2PX 0.00140 -0.00958 -0.00093 -0.00853 0.00351 83 2PY -0.00007 -0.00577 -0.00276 -0.00256 -0.00365 84 2PZ 0.00058 0.00505 0.00171 0.00623 0.00458 85 3S 0.01043 0.04158 0.01333 0.03617 0.01263 86 3PX -0.00321 -0.00468 -0.00930 -0.00170 -0.00274 87 3PY -0.00463 -0.00574 -0.00787 0.00517 -0.00556 88 3PZ 0.00061 0.00654 0.00618 0.00344 0.00331 89 4XX 0.00039 -0.00058 0.00000 -0.00092 0.00014 90 4YY -0.00012 0.00045 -0.00020 0.00033 0.00006 91 4ZZ -0.00030 0.00016 -0.00044 0.00053 -0.00011 92 4XY 0.00041 0.00040 0.00005 -0.00015 0.00126 93 4XZ 0.00003 -0.00074 -0.00021 -0.00043 -0.00011 94 4YZ -0.00003 0.00015 -0.00010 0.00048 0.00072 95 9 C 1S 0.00003 -0.00138 0.00004 -0.00020 0.00213 96 2S 0.00175 0.00858 0.00065 0.00559 0.00638 97 2PX -0.00715 -0.00724 -0.00415 0.00812 -0.00237 98 2PY -0.00299 -0.00761 -0.00761 0.00585 -0.00661 99 2PZ -0.00535 -0.00554 -0.00339 0.00566 0.01287 100 3S -0.01636 -0.01202 -0.01210 -0.00818 -0.01708 101 3PX -0.00403 -0.01227 -0.00640 -0.00381 -0.00193 102 3PY 0.00709 0.01428 -0.00171 0.01311 0.00793 103 3PZ -0.00510 -0.00721 -0.00692 0.01262 0.00882 104 4XX 0.00031 0.00067 0.00026 -0.00002 -0.00036 105 4YY 0.00009 0.00003 -0.00072 0.00107 -0.00018 106 4ZZ 0.00039 -0.00016 0.00072 -0.00087 0.00073 107 4XY -0.00025 -0.00121 -0.00066 -0.00055 -0.00031 108 4XZ 0.00036 -0.00187 0.00078 -0.00320 0.00038 109 4YZ 0.00004 -0.00076 -0.00013 -0.00079 -0.00033 110 10 C 1S 0.00025 -0.00113 0.00055 -0.00240 -0.00485 111 2S -0.00066 0.00233 -0.00150 0.00417 0.00595 112 2PX 0.00068 -0.02198 0.00692 -0.03228 0.01291 113 2PY -0.00111 0.00000 0.00366 -0.00287 0.00738 114 2PZ 0.00168 -0.01267 0.00152 -0.01572 -0.00362 115 3S 0.01273 0.00871 0.00449 -0.00471 0.01455 116 3PX 0.00207 -0.01950 0.00552 -0.03477 0.00491 117 3PY -0.00219 -0.00155 0.00350 0.00099 0.00039 118 3PZ -0.00609 -0.01631 -0.00194 -0.01228 -0.00581 119 4XX -0.00050 0.00013 0.00004 -0.00022 -0.00068 120 4YY -0.00016 -0.00062 -0.00048 -0.00039 -0.00061 121 4ZZ 0.00009 -0.00002 0.00048 -0.00145 -0.00024 122 4XY -0.00082 -0.00151 -0.00011 -0.00079 -0.00105 123 4XZ -0.00002 -0.00016 0.00004 -0.00029 -0.00055 124 4YZ -0.00023 -0.00106 0.00002 -0.00063 -0.00136 125 11 C 1S 0.00128 0.00145 0.00064 -0.00076 -0.00103 126 2S -0.00313 -0.01408 0.00136 -0.01552 -0.01030 127 2PX 0.01313 0.02667 0.00380 0.01282 0.02307 128 2PY 0.00158 0.00201 -0.00520 0.00611 0.00010 129 2PZ 0.00446 0.01632 0.00397 0.00089 0.02534 130 3S -0.01364 0.02696 0.00629 0.05888 -0.01447 131 3PX 0.00344 0.01020 0.01011 -0.00543 0.00855 132 3PY -0.00080 0.00305 -0.00193 0.01075 -0.00021 133 3PZ 0.00771 -0.01111 0.00943 -0.04173 0.00974 134 4XX 0.00054 0.00269 0.00040 0.00202 0.00095 135 4YY -0.00026 -0.00052 0.00072 -0.00105 -0.00009 136 4ZZ -0.00102 -0.00373 0.00118 -0.00490 -0.00206 137 4XY -0.00016 -0.00198 0.00006 -0.00230 0.00026 138 4XZ 0.00007 0.00001 0.00039 0.00007 -0.00072 139 4YZ 0.00012 -0.00046 -0.00013 -0.00004 -0.00075 140 12 C 1S 0.00224 0.01186 -0.00216 0.01175 0.00146 141 2S -0.00651 -0.02131 0.00272 -0.01621 -0.01678 142 2PX 0.01883 0.07646 -0.00689 0.06910 0.05076 143 2PY -0.00084 -0.01693 -0.00369 -0.01999 -0.00541 144 2PZ 0.00622 0.03522 -0.00323 0.04093 0.00302 145 3S 0.00914 -0.07264 0.03660 -0.12242 -0.01441 146 3PX 0.00307 0.05132 0.01296 0.04059 0.01289 147 3PY 0.01311 -0.03426 -0.00794 -0.05980 0.01032 148 3PZ 0.01139 0.04480 -0.02235 0.05636 0.02354 149 4XX 0.00041 0.00489 -0.00060 0.00346 0.00010 150 4YY -0.00063 -0.00105 0.00025 0.00006 -0.00065 151 4ZZ -0.00025 0.00019 0.00007 0.00117 0.00050 152 4XY 0.00031 0.00141 -0.00008 0.00060 0.00094 153 4XZ -0.00020 0.00081 0.00002 0.00137 -0.00106 154 4YZ 0.00022 0.00046 -0.00036 0.00047 -0.00041 155 13 C 1S -0.00176 -0.00403 0.00155 -0.00060 -0.00204 156 2S 0.00366 0.01289 0.00305 -0.00016 0.01350 157 2PX -0.00772 -0.01998 0.00016 -0.00692 -0.03286 158 2PY -0.00301 -0.00289 0.00235 0.00119 -0.00843 159 2PZ -0.00112 -0.00121 -0.00320 0.00938 -0.01486 160 3S -0.00383 0.02140 -0.04255 0.04313 0.01906 161 3PX 0.00055 -0.00144 0.01661 -0.01324 -0.01657 162 3PY -0.00852 -0.01609 0.00365 -0.00753 -0.01505 163 3PZ -0.00041 0.02101 -0.00732 0.03872 -0.00409 164 4XX -0.00096 -0.00466 0.00041 -0.00284 -0.00305 165 4YY 0.00017 0.00196 0.00047 0.00139 0.00000 166 4ZZ 0.00085 0.00403 0.00049 0.00259 0.00216 167 4XY 0.00032 0.00041 -0.00003 0.00015 0.00120 168 4XZ -0.00024 -0.00147 0.00040 -0.00075 -0.00098 169 4YZ -0.00018 -0.00062 0.00048 -0.00133 0.00017 170 14 H 1S 0.00248 -0.00216 0.00012 -0.00373 0.00387 171 2S 0.00570 -0.01264 0.00373 -0.02050 0.00791 172 15 H 1S -0.00140 -0.00153 -0.00489 0.00587 -0.00321 173 2S -0.00282 -0.01116 -0.00106 0.00047 -0.00368 174 16 H 1S -0.00291 -0.00808 0.00418 -0.00406 -0.00642 175 2S 0.00951 0.00299 -0.01901 0.00747 0.01511 176 17 H 1S 0.00415 0.01492 0.00162 0.00400 0.01953 177 2S 0.00216 0.02742 0.00405 0.02761 0.01451 178 18 H 1S -0.00348 -0.00792 0.00322 -0.01464 0.00281 179 2S -0.00177 -0.00151 -0.00433 0.00108 0.00882 180 19 H 1S 0.00087 0.00077 -0.00021 0.00065 -0.00106 181 2S 0.00249 -0.00151 0.00290 -0.00918 -0.00194 182 20 H 1S -0.02885 -0.01242 0.01631 0.04484 -0.06874 183 2S -0.02983 -0.01397 0.02132 0.07872 -0.05967 184 21 H 1S 0.00783 0.02604 0.02163 -0.00718 0.01278 185 2S 0.00592 0.04528 0.04583 -0.00171 0.00236 186 22 H 1S -0.00508 -0.02055 -0.00018 -0.01206 -0.02107 187 2S -0.00823 -0.05011 -0.00079 -0.03541 -0.02806 188 23 H 1S -0.00153 -0.00108 -0.00119 -0.00063 -0.00568 189 2S -0.00203 -0.00527 0.00151 -0.00528 -0.00447 56 57 58 59 60 56 3PX 0.25206 57 3PY 0.03033 0.27433 58 3PZ 0.13865 -0.03242 0.33509 59 4XX 0.00774 -0.00194 0.00294 0.00095 60 4YY 0.00009 0.02560 -0.00291 -0.00023 0.00288 61 4ZZ -0.00339 -0.00311 -0.00490 0.00003 -0.00016 62 4XY 0.01636 0.00556 0.00483 0.00039 0.00028 63 4XZ -0.00074 -0.00127 0.00455 -0.00008 0.00001 64 4YZ 0.00498 -0.00210 0.01868 0.00016 -0.00011 65 7 O 1S 0.00894 0.00419 -0.00791 0.00029 0.00035 66 2S -0.01958 -0.01140 0.01508 -0.00037 -0.00113 67 2PX -0.00798 -0.00444 0.00036 0.00264 -0.00076 68 2PY 0.00174 0.10354 -0.00116 0.00298 -0.00222 69 2PZ -0.00423 0.00865 0.01010 -0.00164 0.00044 70 3S -0.04289 -0.02627 0.04407 -0.00096 -0.00484 71 3PX -0.00551 -0.00285 -0.00260 0.00128 -0.00003 72 3PY 0.00285 0.07783 -0.00407 0.00161 -0.00026 73 3PZ -0.00260 0.00407 0.01501 -0.00106 -0.00040 74 4XX 0.00128 -0.00161 -0.00106 0.00042 -0.00027 75 4YY -0.00003 0.00026 -0.00040 -0.00027 0.00083 76 4ZZ 0.00050 -0.00097 -0.00229 -0.00003 -0.00026 77 4XY 0.00043 0.00232 0.00000 0.00005 0.00012 78 4XZ -0.00025 0.00190 0.00055 -0.00003 0.00015 79 4YZ 0.00057 -0.00135 -0.00007 0.00000 -0.00012 80 8 C 1S -0.00405 -0.00054 -0.00406 0.00023 0.00008 81 2S 0.00662 -0.00140 0.00893 -0.00036 0.00001 82 2PX -0.00788 -0.00137 -0.00970 0.00052 0.00017 83 2PY -0.00664 -0.00180 -0.00195 0.00043 -0.00004 84 2PZ 0.00575 0.00081 0.00540 -0.00041 -0.00027 85 3S 0.03326 0.00878 0.03584 -0.00100 0.00005 86 3PX -0.00319 -0.00709 -0.00267 0.00015 -0.00019 87 3PY -0.00439 -0.00598 0.00393 0.00019 -0.00057 88 3PZ 0.00568 0.00458 0.00403 -0.00023 0.00005 89 4XX -0.00048 -0.00011 -0.00081 0.00003 0.00004 90 4YY 0.00042 -0.00023 0.00033 -0.00003 -0.00003 91 4ZZ 0.00002 -0.00010 0.00037 0.00003 -0.00004 92 4XY 0.00041 0.00009 -0.00027 -0.00002 -0.00001 93 4XZ -0.00065 -0.00022 -0.00050 0.00003 0.00002 94 4YZ 0.00030 -0.00002 0.00030 -0.00004 -0.00005 95 9 C 1S -0.00124 0.00053 -0.00087 0.00024 -0.00017 96 2S 0.00945 0.00104 0.00633 -0.00066 -0.00029 97 2PX -0.00688 0.00005 0.00493 0.00022 -0.00086 98 2PY -0.00747 -0.00707 0.00343 0.00022 -0.00009 99 2PZ -0.00100 0.00142 0.00113 -0.00014 -0.00120 100 3S -0.00383 -0.00924 -0.00686 -0.00102 -0.00025 101 3PX -0.01132 -0.00302 -0.00572 0.00048 -0.00062 102 3PY 0.00917 -0.00092 0.01148 0.00015 -0.00008 103 3PZ -0.00294 -0.00237 0.00747 -0.00004 -0.00132 104 4XX 0.00025 0.00006 0.00007 0.00006 0.00002 105 4YY 0.00004 -0.00073 0.00081 0.00000 -0.00001 106 4ZZ -0.00040 0.00085 -0.00100 0.00007 0.00004 107 4XY -0.00090 -0.00058 -0.00051 0.00002 -0.00003 108 4XZ -0.00188 0.00088 -0.00313 0.00015 0.00009 109 4YZ -0.00074 -0.00014 -0.00068 0.00002 0.00002 110 10 C 1S -0.00171 -0.00120 -0.00279 0.00056 0.00027 111 2S 0.00402 0.00028 0.00377 -0.00029 -0.00029 112 2PX -0.02122 0.01452 -0.03612 0.00166 0.00077 113 2PY 0.00010 0.00542 -0.00411 -0.00010 -0.00043 114 2PZ -0.01617 0.00369 -0.01664 0.00124 0.00086 115 3S 0.00548 0.00486 0.00076 -0.00024 0.00045 116 3PX -0.02065 0.01014 -0.03510 0.00165 0.00083 117 3PY -0.00184 0.00349 -0.00227 0.00050 -0.00010 118 3PZ -0.01441 0.00114 -0.01582 0.00096 0.00028 119 4XX -0.00007 0.00005 -0.00019 -0.00001 0.00000 120 4YY -0.00052 -0.00050 -0.00024 0.00000 0.00000 121 4ZZ -0.00007 0.00032 -0.00109 0.00000 0.00004 122 4XY -0.00101 -0.00031 -0.00054 0.00000 -0.00007 123 4XZ -0.00023 -0.00013 -0.00033 0.00004 0.00005 124 4YZ -0.00104 -0.00028 -0.00033 0.00002 0.00002 125 11 C 1S 0.00039 0.00000 -0.00082 0.00012 -0.00014 126 2S -0.01018 -0.00125 -0.00899 -0.00036 0.00039 127 2PX 0.01761 0.01021 0.00595 -0.00019 0.00186 128 2PY 0.00162 -0.00464 0.00456 0.00038 -0.00006 129 2PZ 0.01471 0.01007 -0.00416 0.00001 0.00012 130 3S 0.02287 0.00361 0.03956 0.00096 0.00037 131 3PX 0.00577 0.01271 -0.00879 0.00025 0.00165 132 3PY 0.00220 -0.00190 0.00651 0.00032 -0.00017 133 3PZ -0.01067 0.00950 -0.03165 -0.00011 0.00097 134 4XX 0.00203 0.00038 0.00158 -0.00003 0.00001 135 4YY -0.00013 0.00055 -0.00049 -0.00010 0.00006 136 4ZZ -0.00316 0.00072 -0.00412 0.00012 0.00005 137 4XY -0.00175 0.00042 -0.00240 0.00014 -0.00002 138 4XZ -0.00043 0.00019 -0.00029 0.00015 0.00002 139 4YZ -0.00077 -0.00010 -0.00005 0.00005 0.00006 140 12 C 1S 0.00829 -0.00122 0.00999 -0.00002 -0.00012 141 2S -0.01904 -0.00007 -0.01249 0.00011 0.00102 142 2PX 0.06638 -0.00042 0.06013 -0.00361 -0.00006 143 2PY -0.01536 -0.00448 -0.01977 0.00142 -0.00088 144 2PZ 0.02833 -0.00370 0.04049 -0.00196 0.00052 145 3S -0.06259 0.02154 -0.08931 -0.00039 0.00297 146 3PX 0.04290 0.01033 0.03621 -0.00204 0.00123 147 3PY -0.02957 -0.00638 -0.04463 0.00030 -0.00072 148 3PZ 0.03649 -0.01455 0.04905 -0.00148 -0.00117 149 4XX 0.00300 -0.00033 0.00237 0.00029 -0.00013 150 4YY -0.00057 0.00010 0.00022 -0.00011 0.00008 151 4ZZ 0.00051 0.00027 0.00048 -0.00001 -0.00001 152 4XY 0.00124 0.00015 0.00066 -0.00009 0.00002 153 4XZ 0.00013 0.00035 0.00036 0.00026 0.00006 154 4YZ 0.00028 -0.00038 0.00077 -0.00004 0.00002 155 13 C 1S -0.00294 0.00148 -0.00117 0.00011 -0.00011 156 2S 0.01178 0.00235 0.00057 -0.00083 -0.00040 157 2PX -0.02031 -0.00209 -0.00403 0.00175 0.00054 158 2PY -0.00157 0.00060 0.00125 0.00010 0.00023 159 2PZ -0.00386 -0.00347 0.00927 0.00099 0.00054 160 3S 0.02120 -0.02861 0.03299 -0.00092 -0.00336 161 3PX -0.00604 0.00979 -0.00802 0.00107 0.00111 162 3PY -0.01186 0.00186 -0.00797 0.00032 0.00052 163 3PZ 0.01550 -0.00514 0.02940 0.00081 -0.00018 164 4XX -0.00405 0.00008 -0.00276 0.00026 0.00005 165 4YY 0.00153 0.00027 0.00145 -0.00006 0.00004 166 4ZZ 0.00324 0.00050 0.00224 -0.00013 0.00001 167 4XY 0.00049 0.00005 0.00003 -0.00006 0.00000 168 4XZ -0.00119 0.00023 -0.00070 0.00008 0.00002 169 4YZ -0.00035 0.00031 -0.00117 -0.00002 -0.00002 170 14 H 1S -0.00165 -0.00063 -0.00386 0.00007 0.00014 171 2S -0.01032 0.00250 -0.01889 0.00020 0.00048 172 15 H 1S -0.00077 -0.00496 0.00480 -0.00019 -0.00005 173 2S -0.00836 -0.00214 -0.00030 0.00000 -0.00007 174 16 H 1S -0.00602 0.00280 -0.00082 -0.00067 0.00099 175 2S 0.00295 -0.01218 0.00935 -0.00086 -0.00059 176 17 H 1S 0.01454 0.00239 0.00247 -0.00118 -0.00057 177 2S 0.02441 0.00419 0.02000 -0.00093 -0.00010 178 18 H 1S -0.00388 0.00348 -0.01203 -0.00013 -0.00035 179 2S 0.00124 -0.00082 -0.00265 0.00015 -0.00091 180 19 H 1S -0.00077 -0.00022 0.00131 -0.00002 0.00003 181 2S -0.00369 0.00168 -0.00507 -0.00014 0.00026 182 20 H 1S -0.00101 0.00949 0.03317 0.00318 0.00071 183 2S 0.00490 0.01042 0.05538 0.00069 0.00184 184 21 H 1S 0.01794 0.01683 -0.00377 -0.00001 0.00069 185 2S 0.02952 0.03206 0.00111 0.00043 0.00214 186 22 H 1S -0.01922 -0.00158 -0.00950 0.00136 0.00023 187 2S -0.04218 -0.00169 -0.03072 0.00184 0.00045 188 23 H 1S -0.00257 -0.00037 0.00011 0.00032 0.00012 189 2S -0.00619 0.00246 -0.00475 0.00059 0.00022 61 62 63 64 65 61 4ZZ 0.00071 62 4XY -0.00027 0.00152 63 4XZ -0.00008 -0.00008 0.00049 64 4YZ -0.00022 -0.00006 0.00026 0.00141 65 7 O 1S -0.00011 0.00085 -0.00016 -0.00062 2.07617 66 2S 0.00041 -0.00205 0.00058 0.00139 -0.17852 67 2PX 0.00104 -0.00013 -0.00079 -0.00010 0.01194 68 2PY 0.00167 0.00306 -0.00312 -0.00157 -0.03980 69 2PZ -0.00342 0.00019 0.00099 0.00051 -0.00483 70 3S 0.00053 -0.00296 0.00047 0.00225 -0.25025 71 3PX 0.00051 -0.00043 -0.00025 -0.00057 0.00831 72 3PY 0.00097 0.00232 -0.00190 -0.00135 -0.02498 73 3PZ -0.00228 0.00000 0.00055 0.00007 -0.00412 74 4XX -0.00003 -0.00005 -0.00003 0.00000 -0.01542 75 4YY -0.00026 -0.00012 0.00015 0.00012 -0.01261 76 4ZZ 0.00024 0.00001 -0.00007 -0.00006 -0.01308 77 4XY -0.00001 -0.00026 -0.00003 0.00013 -0.00149 78 4XZ -0.00007 0.00003 0.00003 0.00002 0.00386 79 4YZ 0.00006 0.00013 -0.00002 -0.00028 0.00138 80 8 C 1S -0.00005 -0.00014 0.00001 0.00000 0.00064 81 2S 0.00035 0.00018 0.00003 0.00002 -0.00193 82 2PX -0.00016 -0.00023 0.00002 0.00014 0.00414 83 2PY 0.00031 -0.00004 0.00011 0.00004 -0.00136 84 2PZ -0.00001 0.00008 0.00004 0.00014 0.00133 85 3S 0.00059 0.00158 -0.00062 0.00032 -0.00161 86 3PX 0.00019 -0.00022 0.00010 0.00014 0.00119 87 3PY 0.00031 -0.00009 0.00026 0.00003 -0.00393 88 3PZ -0.00016 0.00011 -0.00008 -0.00001 0.00017 89 4XX 0.00007 -0.00005 -0.00002 0.00005 0.00050 90 4YY -0.00003 0.00003 0.00001 -0.00004 -0.00002 91 4ZZ -0.00006 0.00003 0.00001 -0.00002 -0.00035 92 4XY -0.00002 0.00003 -0.00002 0.00000 0.00018 93 4XZ 0.00000 -0.00003 0.00001 0.00002 0.00015 94 4YZ -0.00005 0.00001 0.00001 -0.00001 -0.00006 95 9 C 1S -0.00040 0.00005 0.00005 0.00001 -0.00086 96 2S 0.00017 0.00030 -0.00014 0.00008 0.00348 97 2PX -0.00180 0.00024 0.00062 -0.00079 -0.00873 98 2PY -0.00054 0.00011 0.00026 -0.00033 -0.00063 99 2PZ -0.00166 0.00041 0.00041 -0.00059 -0.00200 100 3S 0.00127 -0.00057 0.00010 -0.00013 -0.00107 101 3PX -0.00159 0.00002 0.00076 -0.00066 -0.00057 102 3PY -0.00068 0.00044 -0.00008 0.00020 0.00514 103 3PZ -0.00120 0.00031 0.00043 -0.00039 -0.00590 104 4XX 0.00004 -0.00001 0.00000 0.00005 -0.00014 105 4YY 0.00001 0.00003 0.00001 0.00000 0.00030 106 4ZZ -0.00011 -0.00002 -0.00001 0.00002 0.00013 107 4XY 0.00003 -0.00002 0.00003 -0.00001 0.00009 108 4XZ -0.00015 -0.00009 -0.00002 0.00000 0.00014 109 4YZ -0.00001 -0.00003 0.00000 -0.00001 0.00009 110 10 C 1S 0.00046 -0.00007 0.00002 -0.00015 -0.00040 111 2S -0.00017 0.00010 0.00004 -0.00002 0.00200 112 2PX -0.00328 -0.00054 -0.00066 -0.00029 -0.00489 113 2PY -0.00100 0.00006 -0.00003 -0.00002 0.00056 114 2PZ -0.00150 -0.00052 -0.00027 -0.00001 -0.00286 115 3S -0.00025 -0.00012 -0.00068 -0.00011 0.00489 116 3PX -0.00234 -0.00066 -0.00037 -0.00029 -0.00064 117 3PY -0.00086 0.00007 0.00041 0.00014 0.00020 118 3PZ -0.00118 -0.00049 0.00014 0.00003 -0.00270 119 4XX -0.00001 0.00002 0.00001 -0.00001 -0.00013 120 4YY 0.00003 -0.00002 0.00002 -0.00004 0.00023 121 4ZZ 0.00004 -0.00003 -0.00002 0.00000 0.00055 122 4XY -0.00001 -0.00002 0.00011 -0.00010 -0.00003 123 4XZ 0.00003 0.00000 0.00000 0.00003 0.00001 124 4YZ 0.00005 -0.00006 0.00004 -0.00002 -0.00002 125 11 C 1S -0.00027 0.00006 -0.00015 0.00001 0.00034 126 2S 0.00128 -0.00070 0.00023 -0.00071 -0.00021 127 2PX -0.00068 0.00058 -0.00269 0.00168 -0.00091 128 2PY -0.00004 0.00022 0.00004 0.00013 0.00027 129 2PZ -0.00170 0.00102 -0.00095 0.00027 -0.00033 130 3S -0.00041 0.00093 0.00099 0.00221 -0.00424 131 3PX -0.00065 0.00017 -0.00182 0.00089 -0.00108 132 3PY -0.00041 0.00034 0.00047 0.00028 -0.00031 133 3PZ -0.00026 -0.00028 -0.00109 -0.00113 0.00230 134 4XX -0.00001 0.00013 -0.00007 0.00008 0.00013 135 4YY 0.00004 -0.00002 -0.00004 -0.00008 0.00004 136 4ZZ -0.00003 -0.00013 0.00007 -0.00014 -0.00003 137 4XY -0.00017 -0.00006 0.00003 -0.00004 -0.00032 138 4XZ -0.00011 0.00002 0.00006 0.00004 0.00006 139 4YZ -0.00002 -0.00005 -0.00001 0.00002 -0.00017 140 12 C 1S 0.00018 0.00045 -0.00021 0.00044 -0.00019 141 2S 0.00085 -0.00109 0.00075 -0.00075 -0.00114 142 2PX 0.00105 0.00311 -0.00244 0.00161 0.00169 143 2PY 0.00005 -0.00056 0.00031 0.00010 -0.00106 144 2PZ 0.00179 0.00081 -0.00115 0.00113 0.00057 145 3S 0.00103 -0.00252 -0.00002 -0.00450 0.00667 146 3PX 0.00104 0.00224 -0.00175 0.00101 0.00085 147 3PY 0.00026 -0.00113 -0.00020 -0.00181 0.00316 148 3PZ 0.00072 0.00149 -0.00079 0.00153 0.00068 149 4XX -0.00015 0.00021 0.00005 0.00018 -0.00009 150 4YY 0.00000 -0.00003 0.00005 -0.00005 -0.00007 151 4ZZ -0.00001 -0.00002 -0.00008 0.00011 -0.00017 152 4XY 0.00003 0.00002 -0.00007 0.00001 -0.00011 153 4XZ -0.00009 -0.00002 -0.00009 0.00018 -0.00009 154 4YZ 0.00010 -0.00003 -0.00001 0.00001 -0.00002 155 13 C 1S -0.00029 -0.00011 -0.00009 0.00007 0.00001 156 2S -0.00036 0.00077 -0.00010 -0.00040 0.00064 157 2PX 0.00021 -0.00099 0.00046 0.00031 -0.00034 158 2PY -0.00013 -0.00042 0.00006 -0.00002 -0.00026 159 2PZ 0.00100 -0.00011 0.00004 0.00041 -0.00049 160 3S -0.00053 0.00078 0.00109 0.00068 -0.00425 161 3PX -0.00004 0.00006 -0.00001 -0.00032 0.00122 162 3PY -0.00003 -0.00081 0.00009 -0.00005 -0.00172 163 3PZ 0.00022 0.00057 0.00006 0.00144 -0.00038 164 4XX -0.00003 -0.00018 0.00012 -0.00002 -0.00011 165 4YY 0.00002 0.00007 -0.00002 0.00000 0.00001 166 4ZZ 0.00000 0.00016 -0.00009 0.00006 0.00008 167 4XY -0.00001 0.00002 -0.00001 -0.00001 0.00018 168 4XZ -0.00003 -0.00005 0.00001 0.00000 0.00001 169 4YZ -0.00004 -0.00002 0.00001 -0.00003 0.00005 170 14 H 1S 0.00022 -0.00010 -0.00007 0.00022 0.00273 171 2S 0.00009 -0.00051 -0.00021 0.00011 0.00418 172 15 H 1S 0.00001 0.00016 0.00006 -0.00012 0.00148 173 2S -0.00017 0.00006 0.00017 -0.00046 -0.00442 174 16 H 1S 0.00020 -0.00043 0.00029 -0.00070 0.00048 175 2S 0.00019 -0.00007 -0.00010 -0.00024 0.00100 176 17 H 1S -0.00054 0.00069 -0.00032 -0.00005 0.00075 177 2S -0.00031 0.00094 -0.00061 0.00100 0.00087 178 18 H 1S -0.00020 -0.00006 0.00037 -0.00071 -0.00029 179 2S -0.00062 0.00020 0.00043 0.00005 -0.00071 180 19 H 1S -0.00007 -0.00013 -0.00003 0.00011 0.00100 181 2S 0.00029 -0.00024 -0.00029 -0.00011 -0.00012 182 20 H 1S 0.00465 -0.00297 -0.00406 0.00290 -0.00265 183 2S 0.00372 -0.00316 -0.00183 0.00411 -0.00168 184 21 H 1S -0.00050 -0.00081 0.00096 0.00078 0.01381 185 2S -0.00118 0.00029 0.00121 0.00077 0.01476 186 22 H 1S 0.00012 -0.00079 0.00048 -0.00005 -0.00077 187 2S 0.00006 -0.00202 0.00064 -0.00039 -0.00186 188 23 H 1S 0.00004 0.00003 0.00008 -0.00010 -0.00244 189 2S -0.00048 -0.00012 0.00015 -0.00020 -0.00140 66 67 68 69 70 66 2S 0.50326 67 2PX -0.02523 0.62837 68 2PY 0.07417 -0.02420 0.65651 69 2PZ 0.00409 0.14124 0.03805 0.73531 70 3S 0.60138 -0.05332 0.21835 0.05356 0.77284 71 3PX -0.01710 0.38924 -0.03308 0.16000 -0.03272 72 3PY 0.04692 -0.03297 0.42298 0.03397 0.13843 73 3PZ 0.00396 0.14646 0.04280 0.48988 0.04007 74 4XX -0.00223 0.01332 0.00386 0.00315 -0.00368 75 4YY -0.00825 -0.00183 -0.04033 -0.00212 -0.01809 76 4ZZ -0.00726 -0.00441 0.00475 -0.00749 -0.00847 77 4XY 0.00330 -0.02684 0.00749 -0.00426 0.00511 78 4XZ -0.00826 -0.00222 0.00148 0.00754 -0.00798 79 4YZ -0.00283 -0.00383 -0.00270 -0.02912 -0.00456 80 8 C 1S -0.00176 -0.00403 -0.00155 -0.00060 -0.00204 81 2S 0.00366 0.01289 -0.00305 -0.00016 0.01350 82 2PX -0.00772 -0.01998 -0.00016 -0.00691 -0.03287 83 2PY 0.00301 0.00289 0.00235 -0.00119 0.00843 84 2PZ -0.00112 -0.00121 0.00320 0.00938 -0.01486 85 3S -0.00383 0.02138 0.04255 0.04310 0.01907 86 3PX 0.00055 -0.00143 -0.01661 -0.01322 -0.01658 87 3PY 0.00852 0.01610 0.00365 0.00754 0.01504 88 3PZ -0.00041 0.02100 0.00732 0.03872 -0.00409 89 4XX -0.00096 -0.00466 -0.00041 -0.00284 -0.00305 90 4YY 0.00017 0.00196 -0.00047 0.00139 0.00000 91 4ZZ 0.00085 0.00403 -0.00049 0.00259 0.00217 92 4XY -0.00032 -0.00041 -0.00003 -0.00015 -0.00120 93 4XZ -0.00024 -0.00146 -0.00040 -0.00075 -0.00098 94 4YZ 0.00018 0.00062 0.00048 0.00133 -0.00017 95 9 C 1S 0.00224 0.01186 0.00216 0.01175 0.00146 96 2S -0.00651 -0.02131 -0.00271 -0.01621 -0.01677 97 2PX 0.01883 0.07646 0.00689 0.06910 0.05077 98 2PY 0.00084 0.01693 -0.00369 0.01999 0.00541 99 2PZ 0.00621 0.03521 0.00322 0.04092 0.00302 100 3S 0.00914 -0.07262 -0.03660 -0.12240 -0.01441 101 3PX 0.00307 0.05133 -0.01296 0.04061 0.01290 102 3PY -0.01311 0.03425 -0.00793 0.05980 -0.01031 103 3PZ 0.01140 0.04480 0.02235 0.05635 0.02355 104 4XX 0.00041 0.00489 0.00060 0.00346 0.00009 105 4YY -0.00063 -0.00105 -0.00025 0.00007 -0.00065 106 4ZZ -0.00025 0.00019 -0.00007 0.00117 0.00050 107 4XY -0.00031 -0.00141 -0.00008 -0.00060 -0.00094 108 4XZ -0.00020 0.00081 -0.00002 0.00137 -0.00106 109 4YZ -0.00021 -0.00046 -0.00036 -0.00047 0.00041 110 10 C 1S 0.00128 0.00145 -0.00064 -0.00076 -0.00103 111 2S -0.00313 -0.01408 -0.00136 -0.01553 -0.01030 112 2PX 0.01313 0.02667 -0.00380 0.01282 0.02307 113 2PY -0.00159 -0.00201 -0.00520 -0.00611 -0.00010 114 2PZ 0.00446 0.01632 -0.00397 0.00089 0.02534 115 3S -0.01364 0.02695 -0.00628 0.05888 -0.01447 116 3PX 0.00344 0.01020 -0.01011 -0.00544 0.00854 117 3PY 0.00080 -0.00305 -0.00193 -0.01075 0.00021 118 3PZ 0.00771 -0.01111 -0.00944 -0.04173 0.00973 119 4XX 0.00054 0.00269 -0.00040 0.00202 0.00095 120 4YY -0.00026 -0.00052 -0.00072 -0.00105 -0.00009 121 4ZZ -0.00102 -0.00373 -0.00118 -0.00490 -0.00206 122 4XY 0.00016 0.00198 0.00006 0.00230 -0.00026 123 4XZ 0.00007 0.00001 -0.00039 0.00007 -0.00072 124 4YZ -0.00012 0.00046 -0.00013 0.00004 0.00075 125 11 C 1S 0.00025 -0.00112 -0.00055 -0.00240 -0.00485 126 2S -0.00066 0.00233 0.00150 0.00417 0.00595 127 2PX 0.00069 -0.02198 -0.00691 -0.03228 0.01291 128 2PY 0.00111 0.00000 0.00366 0.00287 -0.00738 129 2PZ 0.00168 -0.01267 -0.00151 -0.01572 -0.00361 130 3S 0.01273 0.00872 -0.00450 -0.00470 0.01455 131 3PX 0.00207 -0.01950 -0.00551 -0.03477 0.00491 132 3PY 0.00219 0.00155 0.00350 -0.00098 -0.00039 133 3PZ -0.00609 -0.01632 0.00194 -0.01228 -0.00581 134 4XX -0.00050 0.00013 -0.00004 -0.00022 -0.00068 135 4YY -0.00016 -0.00062 0.00048 -0.00039 -0.00061 136 4ZZ 0.00009 -0.00003 -0.00048 -0.00145 -0.00024 137 4XY 0.00082 0.00151 -0.00011 0.00079 0.00105 138 4XZ -0.00002 -0.00016 -0.00004 -0.00029 -0.00055 139 4YZ 0.00023 0.00106 0.00002 0.00063 0.00136 140 12 C 1S 0.00003 -0.00138 -0.00004 -0.00020 0.00213 141 2S 0.00175 0.00858 -0.00065 0.00559 0.00638 142 2PX -0.00715 -0.00723 0.00415 0.00813 -0.00236 143 2PY 0.00299 0.00761 -0.00761 -0.00586 0.00661 144 2PZ -0.00535 -0.00554 0.00339 0.00566 0.01287 145 3S -0.01636 -0.01205 0.01210 -0.00819 -0.01708 146 3PX -0.00403 -0.01227 0.00639 -0.00382 -0.00193 147 3PY -0.00709 -0.01429 -0.00170 -0.01311 -0.00793 148 3PZ -0.00510 -0.00720 0.00692 0.01263 0.00882 149 4XX 0.00031 0.00067 -0.00026 -0.00002 -0.00036 150 4YY 0.00009 0.00003 0.00072 0.00107 -0.00018 151 4ZZ 0.00039 -0.00016 -0.00072 -0.00087 0.00073 152 4XY 0.00025 0.00121 -0.00066 0.00055 0.00031 153 4XZ 0.00036 -0.00187 -0.00078 -0.00320 0.00038 154 4YZ -0.00004 0.00076 -0.00013 0.00079 0.00033 155 13 C 1S 0.00015 -0.00445 0.00088 -0.00385 -0.00038 156 2S -0.00146 0.00827 0.00102 0.00808 -0.00485 157 2PX 0.00140 -0.00958 0.00093 -0.00853 0.00351 158 2PY 0.00007 0.00576 -0.00276 0.00256 0.00364 159 2PZ 0.00058 0.00505 -0.00171 0.00623 0.00458 160 3S 0.01043 0.04160 -0.01334 0.03618 0.01263 161 3PX -0.00321 -0.00470 0.00930 -0.00171 -0.00274 162 3PY 0.00463 0.00575 -0.00788 -0.00517 0.00555 163 3PZ 0.00061 0.00655 -0.00618 0.00344 0.00331 164 4XX 0.00039 -0.00058 0.00000 -0.00092 0.00014 165 4YY -0.00012 0.00045 0.00020 0.00033 0.00006 166 4ZZ -0.00030 0.00016 0.00044 0.00053 -0.00011 167 4XY -0.00041 -0.00040 0.00005 0.00015 -0.00126 168 4XZ 0.00003 -0.00074 0.00021 -0.00043 -0.00011 169 4YZ 0.00003 -0.00015 -0.00010 -0.00048 -0.00072 170 14 H 1S -0.00508 -0.02055 0.00018 -0.01206 -0.02108 171 2S -0.00822 -0.05011 0.00079 -0.03541 -0.02807 172 15 H 1S -0.00291 -0.00807 -0.00418 -0.00406 -0.00642 173 2S 0.00951 0.00299 0.01900 0.00747 0.01511 174 16 H 1S -0.00140 -0.00153 0.00489 0.00587 -0.00321 175 2S -0.00282 -0.01116 0.00106 0.00047 -0.00367 176 17 H 1S -0.00153 -0.00108 0.00119 -0.00062 -0.00568 177 2S -0.00203 -0.00527 -0.00151 -0.00528 -0.00446 178 18 H 1S 0.00087 0.00077 0.00021 0.00065 -0.00106 179 2S 0.00249 -0.00151 -0.00289 -0.00918 -0.00194 180 19 H 1S -0.00348 -0.00792 -0.00322 -0.01464 0.00281 181 2S -0.00177 -0.00151 0.00434 0.00108 0.00882 182 20 H 1S 0.00783 0.02604 -0.02163 -0.00718 0.01278 183 2S 0.00592 0.04529 -0.04583 -0.00170 0.00236 184 21 H 1S -0.02885 -0.01242 -0.01632 0.04484 -0.06874 185 2S -0.02983 -0.01397 -0.02132 0.07871 -0.05966 186 22 H 1S 0.00248 -0.00216 -0.00012 -0.00373 0.00387 187 2S 0.00570 -0.01263 -0.00373 -0.02050 0.00791 188 23 H 1S 0.00415 0.01493 -0.00162 0.00400 0.01954 189 2S 0.00216 0.02743 -0.00405 0.02762 0.01452 71 72 73 74 75 71 3PX 0.25207 72 3PY -0.03034 0.27433 73 3PZ 0.13865 0.03241 0.33508 74 4XX 0.00774 0.00194 0.00294 0.00095 75 4YY 0.00009 -0.02560 -0.00291 -0.00023 0.00288 76 4ZZ -0.00339 0.00311 -0.00490 0.00003 -0.00016 77 4XY -0.01636 0.00556 -0.00483 -0.00039 -0.00028 78 4XZ -0.00074 0.00127 0.00455 -0.00008 0.00001 79 4YZ -0.00498 -0.00210 -0.01868 -0.00016 0.00011 80 8 C 1S -0.00295 -0.00148 -0.00117 0.00011 -0.00011 81 2S 0.01178 -0.00235 0.00057 -0.00083 -0.00040 82 2PX -0.02032 0.00209 -0.00403 0.00175 0.00054 83 2PY 0.00157 0.00060 -0.00125 -0.00010 -0.00023 84 2PZ -0.00387 0.00347 0.00927 0.00099 0.00054 85 3S 0.02119 0.02861 0.03297 -0.00092 -0.00337 86 3PX -0.00603 -0.00979 -0.00800 0.00107 0.00111 87 3PY 0.01186 0.00185 0.00798 -0.00032 -0.00052 88 3PZ 0.01549 0.00514 0.02940 0.00081 -0.00018 89 4XX -0.00405 -0.00008 -0.00276 0.00026 0.00005 90 4YY 0.00153 -0.00027 0.00145 -0.00006 0.00004 91 4ZZ 0.00324 -0.00050 0.00224 -0.00013 0.00001 92 4XY -0.00049 0.00005 -0.00003 0.00006 0.00000 93 4XZ -0.00119 -0.00023 -0.00070 0.00008 0.00002 94 4YZ 0.00035 0.00031 0.00117 0.00002 0.00002 95 9 C 1S 0.00829 0.00122 0.00999 -0.00002 -0.00012 96 2S -0.01904 0.00007 -0.01249 0.00011 0.00102 97 2PX 0.06638 0.00042 0.06014 -0.00361 -0.00006 98 2PY 0.01536 -0.00448 0.01976 -0.00142 0.00088 99 2PZ 0.02833 0.00370 0.04049 -0.00196 0.00051 100 3S -0.06258 -0.02154 -0.08929 -0.00039 0.00297 101 3PX 0.04291 -0.01033 0.03623 -0.00204 0.00123 102 3PY 0.02957 -0.00637 0.04463 -0.00030 0.00072 103 3PZ 0.03649 0.01455 0.04905 -0.00148 -0.00117 104 4XX 0.00300 0.00033 0.00237 0.00029 -0.00013 105 4YY -0.00056 -0.00010 0.00022 -0.00011 0.00008 106 4ZZ 0.00051 -0.00027 0.00048 -0.00001 -0.00001 107 4XY -0.00124 0.00015 -0.00066 0.00009 -0.00002 108 4XZ 0.00013 -0.00035 0.00036 0.00026 0.00006 109 4YZ -0.00028 -0.00038 -0.00077 0.00004 -0.00002 110 10 C 1S 0.00039 0.00000 -0.00081 0.00012 -0.00014 111 2S -0.01019 0.00125 -0.00899 -0.00036 0.00039 112 2PX 0.01761 -0.01021 0.00595 -0.00019 0.00186 113 2PY -0.00162 -0.00464 -0.00456 -0.00038 0.00006 114 2PZ 0.01471 -0.01007 -0.00416 0.00001 0.00012 115 3S 0.02287 -0.00361 0.03956 0.00096 0.00037 116 3PX 0.00577 -0.01271 -0.00879 0.00025 0.00165 117 3PY -0.00220 -0.00190 -0.00651 -0.00032 0.00017 118 3PZ -0.01067 -0.00950 -0.03165 -0.00011 0.00097 119 4XX 0.00203 -0.00038 0.00158 -0.00003 0.00001 120 4YY -0.00013 -0.00055 -0.00049 -0.00010 0.00006 121 4ZZ -0.00316 -0.00072 -0.00412 0.00012 0.00005 122 4XY 0.00175 0.00042 0.00240 -0.00014 0.00002 123 4XZ -0.00043 -0.00019 -0.00029 0.00015 0.00002 124 4YZ 0.00077 -0.00010 0.00005 -0.00005 -0.00006 125 11 C 1S -0.00171 0.00120 -0.00279 0.00056 0.00027 126 2S 0.00401 -0.00028 0.00377 -0.00029 -0.00029 127 2PX -0.02122 -0.01451 -0.03612 0.00166 0.00077 128 2PY -0.00010 0.00542 0.00411 0.00010 0.00043 129 2PZ -0.01617 -0.00369 -0.01664 0.00124 0.00086 130 3S 0.00549 -0.00486 0.00076 -0.00024 0.00045 131 3PX -0.02064 -0.01014 -0.03510 0.00165 0.00083 132 3PY 0.00185 0.00349 0.00227 -0.00050 0.00010 133 3PZ -0.01441 -0.00114 -0.01582 0.00096 0.00028 134 4XX -0.00007 -0.00005 -0.00019 -0.00001 0.00000 135 4YY -0.00052 0.00050 -0.00024 0.00000 0.00000 136 4ZZ -0.00007 -0.00032 -0.00109 0.00000 0.00004 137 4XY 0.00101 -0.00031 0.00054 0.00000 0.00007 138 4XZ -0.00023 0.00013 -0.00033 0.00004 0.00005 139 4YZ 0.00104 -0.00028 0.00033 -0.00002 -0.00002 140 12 C 1S -0.00124 -0.00053 -0.00087 0.00024 -0.00017 141 2S 0.00945 -0.00104 0.00633 -0.00066 -0.00029 142 2PX -0.00687 -0.00006 0.00493 0.00022 -0.00086 143 2PY 0.00747 -0.00707 -0.00343 -0.00022 0.00009 144 2PZ -0.00100 -0.00142 0.00113 -0.00014 -0.00120 145 3S -0.00385 0.00925 -0.00687 -0.00102 -0.00025 146 3PX -0.01132 0.00302 -0.00573 0.00048 -0.00062 147 3PY -0.00918 -0.00092 -0.01148 -0.00015 0.00008 148 3PZ -0.00293 0.00236 0.00747 -0.00004 -0.00132 149 4XX 0.00025 -0.00006 0.00007 0.00006 0.00002 150 4YY 0.00004 0.00073 0.00081 0.00000 -0.00001 151 4ZZ -0.00040 -0.00085 -0.00100 0.00007 0.00004 152 4XY 0.00090 -0.00058 0.00051 -0.00002 0.00003 153 4XZ -0.00188 -0.00088 -0.00313 0.00015 0.00009 154 4YZ 0.00074 -0.00014 0.00068 -0.00002 -0.00002 155 13 C 1S -0.00405 0.00054 -0.00406 0.00023 0.00008 156 2S 0.00661 0.00140 0.00893 -0.00036 0.00001 157 2PX -0.00788 0.00137 -0.00970 0.00052 0.00017 158 2PY 0.00664 -0.00180 0.00195 -0.00043 0.00004 159 2PZ 0.00575 -0.00081 0.00540 -0.00041 -0.00027 160 3S 0.03327 -0.00879 0.03585 -0.00100 0.00005 161 3PX -0.00320 0.00710 -0.00268 0.00015 -0.00019 162 3PY 0.00439 -0.00598 -0.00393 -0.00019 0.00057 163 3PZ 0.00569 -0.00458 0.00403 -0.00023 0.00005 164 4XX -0.00048 0.00011 -0.00081 0.00003 0.00004 165 4YY 0.00042 0.00023 0.00033 -0.00003 -0.00003 166 4ZZ 0.00002 0.00010 0.00037 0.00003 -0.00004 167 4XY -0.00041 0.00009 0.00027 0.00002 0.00001 168 4XZ -0.00065 0.00022 -0.00050 0.00003 0.00002 169 4YZ -0.00030 -0.00002 -0.00030 0.00004 0.00005 170 14 H 1S -0.01922 0.00158 -0.00950 0.00136 0.00023 171 2S -0.04219 0.00169 -0.03072 0.00184 0.00045 172 15 H 1S -0.00602 -0.00280 -0.00082 -0.00067 0.00099 173 2S 0.00295 0.01217 0.00935 -0.00086 -0.00059 174 16 H 1S -0.00077 0.00496 0.00480 -0.00019 -0.00005 175 2S -0.00836 0.00213 -0.00030 0.00000 -0.00007 176 17 H 1S -0.00258 0.00037 0.00011 0.00032 0.00012 177 2S -0.00619 -0.00246 -0.00475 0.00059 0.00022 178 18 H 1S -0.00077 0.00022 0.00132 -0.00002 0.00003 179 2S -0.00369 -0.00168 -0.00507 -0.00014 0.00026 180 19 H 1S -0.00388 -0.00348 -0.01203 -0.00013 -0.00035 181 2S 0.00124 0.00082 -0.00265 0.00015 -0.00091 182 20 H 1S 0.01794 -0.01683 -0.00377 -0.00001 0.00069 183 2S 0.02953 -0.03206 0.00111 0.00043 0.00214 184 21 H 1S -0.00101 -0.00949 0.03317 0.00318 0.00071 185 2S 0.00490 -0.01042 0.05538 0.00069 0.00184 186 22 H 1S -0.00165 0.00063 -0.00386 0.00007 0.00014 187 2S -0.01032 -0.00250 -0.01889 0.00020 0.00048 188 23 H 1S 0.01455 -0.00239 0.00247 -0.00118 -0.00057 189 2S 0.02442 -0.00419 0.02001 -0.00093 -0.00010 76 77 78 79 80 76 4ZZ 0.00071 77 4XY 0.00027 0.00152 78 4XZ -0.00008 0.00008 0.00049 79 4YZ 0.00022 -0.00006 -0.00026 0.00141 80 8 C 1S -0.00029 0.00011 -0.00009 -0.00007 2.05115 81 2S -0.00036 -0.00077 -0.00010 0.00040 -0.05361 82 2PX 0.00021 0.00099 0.00046 -0.00031 -0.00133 83 2PY 0.00013 -0.00042 -0.00006 -0.00002 -0.00127 84 2PZ 0.00100 0.00011 0.00004 -0.00041 0.00062 85 3S -0.00053 -0.00078 0.00109 -0.00068 -0.19024 86 3PX -0.00004 -0.00006 -0.00001 0.00032 0.00149 87 3PY 0.00003 -0.00081 -0.00009 -0.00006 0.00041 88 3PZ 0.00022 -0.00057 0.00006 -0.00145 0.00095 89 4XX -0.00003 0.00018 0.00012 0.00002 -0.01674 90 4YY 0.00002 -0.00007 -0.00002 0.00000 -0.01539 91 4ZZ 0.00000 -0.00016 -0.00009 -0.00006 -0.01741 92 4XY 0.00001 0.00002 0.00001 -0.00001 -0.00110 93 4XZ -0.00003 0.00005 0.00001 0.00000 -0.00077 94 4YZ 0.00004 -0.00002 -0.00001 -0.00003 0.00087 95 9 C 1S 0.00018 -0.00045 -0.00021 -0.00044 0.01250 96 2S 0.00085 0.00109 0.00075 0.00075 -0.02354 97 2PX 0.00105 -0.00311 -0.00244 -0.00161 -0.04268 98 2PY -0.00005 -0.00056 -0.00031 0.00010 0.02955 99 2PZ 0.00179 -0.00081 -0.00115 -0.00113 0.03884 100 3S 0.00103 0.00252 -0.00002 0.00450 0.00126 101 3PX 0.00104 -0.00224 -0.00175 -0.00101 -0.00287 102 3PY -0.00026 -0.00113 0.00020 -0.00181 0.00512 103 3PZ 0.00072 -0.00149 -0.00079 -0.00153 0.00424 104 4XX -0.00015 -0.00021 0.00005 -0.00018 -0.00301 105 4YY 0.00000 0.00003 0.00005 0.00005 0.00152 106 4ZZ -0.00001 0.00002 -0.00008 -0.00011 -0.00045 107 4XY -0.00003 0.00002 0.00007 0.00001 0.00269 108 4XZ -0.00009 0.00002 -0.00009 -0.00018 0.00424 109 4YZ -0.00010 -0.00003 0.00001 0.00001 -0.00254 110 10 C 1S -0.00027 -0.00006 -0.00015 -0.00001 -0.00305 111 2S 0.00128 0.00070 0.00023 0.00071 0.00575 112 2PX -0.00068 -0.00058 -0.00269 -0.00168 0.00984 113 2PY 0.00004 0.00022 -0.00004 0.00013 0.00204 114 2PZ -0.00170 -0.00102 -0.00095 -0.00027 -0.00884 115 3S -0.00041 -0.00093 0.00099 -0.00221 0.00498 116 3PX -0.00065 -0.00017 -0.00182 -0.00089 0.00819 117 3PY 0.00041 0.00034 -0.00046 0.00028 0.00493 118 3PZ -0.00026 0.00028 -0.00109 0.00113 -0.00282 119 4XX -0.00001 -0.00013 -0.00007 -0.00008 -0.00098 120 4YY 0.00004 0.00002 -0.00004 0.00008 0.00075 121 4ZZ -0.00003 0.00013 0.00007 0.00014 -0.00098 122 4XY 0.00017 -0.00006 -0.00003 -0.00004 -0.00015 123 4XZ -0.00011 -0.00002 0.00006 -0.00004 0.00102 124 4YZ 0.00002 -0.00005 0.00001 0.00002 -0.00091 125 11 C 1S 0.00046 0.00007 0.00002 0.00015 -0.00255 126 2S -0.00017 -0.00010 0.00004 0.00002 0.00488 127 2PX -0.00328 0.00054 -0.00066 0.00029 0.00700 128 2PY 0.00101 0.00006 0.00004 -0.00002 0.00338 129 2PZ -0.00151 0.00052 -0.00027 0.00001 -0.00234 130 3S -0.00025 0.00012 -0.00068 0.00011 0.01248 131 3PX -0.00234 0.00066 -0.00037 0.00029 0.00588 132 3PY 0.00086 0.00007 -0.00041 0.00014 0.00317 133 3PZ -0.00118 0.00049 0.00014 -0.00003 -0.00123 134 4XX -0.00001 -0.00002 0.00001 0.00001 -0.00038 135 4YY 0.00003 0.00002 0.00002 0.00004 -0.00018 136 4ZZ 0.00004 0.00003 -0.00002 0.00000 0.00013 137 4XY 0.00001 -0.00002 -0.00011 -0.00010 0.00024 138 4XZ 0.00003 0.00000 0.00000 -0.00003 0.00007 139 4YZ -0.00005 -0.00006 -0.00004 -0.00002 -0.00013 140 12 C 1S -0.00040 -0.00005 0.00005 -0.00001 -0.00187 141 2S 0.00017 -0.00030 -0.00014 -0.00008 0.00452 142 2PX -0.00180 -0.00024 0.00062 0.00079 0.00289 143 2PY 0.00054 0.00011 -0.00026 -0.00033 0.00978 144 2PZ -0.00166 -0.00041 0.00041 0.00059 -0.00497 145 3S 0.00127 0.00057 0.00010 0.00013 0.00067 146 3PX -0.00159 -0.00002 0.00076 0.00066 0.00077 147 3PY 0.00068 0.00045 0.00008 0.00020 0.00307 148 3PZ -0.00120 -0.00031 0.00043 0.00039 -0.00549 149 4XX 0.00004 0.00001 0.00000 -0.00005 0.00047 150 4YY 0.00001 -0.00003 0.00001 0.00000 -0.00143 151 4ZZ -0.00011 0.00002 -0.00001 -0.00002 0.00053 152 4XY -0.00003 -0.00002 -0.00003 -0.00001 -0.00093 153 4XZ -0.00015 0.00009 -0.00002 0.00000 0.00006 154 4YZ 0.00001 -0.00003 0.00000 -0.00001 0.00064 155 13 C 1S -0.00005 0.00014 0.00001 0.00000 0.01053 156 2S 0.00035 -0.00018 0.00003 -0.00002 -0.02062 157 2PX -0.00016 0.00023 0.00002 -0.00014 0.00376 158 2PY -0.00031 -0.00004 -0.00011 0.00004 -0.06331 159 2PZ -0.00001 -0.00008 0.00004 -0.00014 -0.00216 160 3S 0.00059 -0.00158 -0.00062 -0.00032 0.00746 161 3PX 0.00019 0.00022 0.00010 -0.00014 0.00181 162 3PY -0.00031 -0.00009 -0.00026 0.00003 -0.01266 163 3PZ -0.00016 -0.00012 -0.00008 0.00001 -0.00170 164 4XX 0.00007 0.00005 -0.00002 -0.00005 0.00223 165 4YY -0.00003 -0.00003 0.00001 0.00004 -0.00706 166 4ZZ -0.00006 -0.00003 0.00001 0.00002 0.00202 167 4XY 0.00002 0.00003 0.00002 0.00000 -0.00025 168 4XZ 0.00000 0.00003 0.00001 -0.00002 0.00007 169 4YZ 0.00005 0.00001 -0.00001 -0.00001 0.00015 170 14 H 1S 0.00012 0.00079 0.00048 0.00005 -0.05153 171 2S 0.00006 0.00202 0.00064 0.00039 -0.00653 172 15 H 1S 0.00020 0.00043 0.00029 0.00070 0.01151 173 2S 0.00019 0.00007 -0.00010 0.00024 0.01434 174 16 H 1S 0.00001 -0.00016 0.00006 0.00012 -0.00751 175 2S -0.00017 -0.00006 0.00017 0.00046 -0.00960 176 17 H 1S 0.00004 -0.00003 0.00008 0.00010 0.00779 177 2S -0.00048 0.00012 0.00015 0.00020 0.00888 178 18 H 1S -0.00007 0.00013 -0.00003 -0.00011 -0.00066 179 2S 0.00029 0.00024 -0.00029 0.00011 0.00020 180 19 H 1S -0.00020 0.00006 0.00037 0.00071 -0.00688 181 2S -0.00062 -0.00020 0.00043 -0.00005 -0.00893 182 20 H 1S -0.00050 0.00081 0.00096 -0.00078 -0.00066 183 2S -0.00118 -0.00029 0.00121 -0.00077 -0.00224 184 21 H 1S 0.00465 0.00297 -0.00406 -0.00290 0.00473 185 2S 0.00372 0.00316 -0.00183 -0.00411 0.00063 186 22 H 1S 0.00022 0.00010 -0.00007 -0.00022 0.00852 187 2S 0.00009 0.00051 -0.00021 -0.00011 0.01135 188 23 H 1S -0.00054 -0.00069 -0.00032 0.00005 -0.05206 189 2S -0.00031 -0.00094 -0.00061 -0.00100 -0.00589 81 82 83 84 85 81 2S 0.30652 82 2PX 0.00037 0.39666 83 2PY -0.00120 0.00231 0.38323 84 2PZ 0.00120 0.00649 -0.00316 0.39948 85 3S 0.28651 -0.03195 -0.00217 0.02233 0.32373 86 3PX 0.00353 0.18778 0.00202 0.00483 -0.01636 87 3PY 0.00368 0.00914 0.17346 0.00027 -0.00064 88 3PZ -0.00435 -0.00085 -0.00159 0.17746 0.01082 89 4XX -0.00252 0.00969 0.00854 0.01359 -0.00064 90 4YY -0.00534 -0.00101 -0.01551 0.00046 -0.00522 91 4ZZ -0.00107 -0.00429 0.01054 -0.01669 -0.00056 92 4XY 0.00207 0.01297 0.00023 0.00087 0.00178 93 4XZ 0.00193 0.01517 0.00018 -0.00316 0.00069 94 4YZ -0.00158 0.00097 -0.00023 0.01424 -0.00149 95 9 C 1S -0.02433 0.05304 -0.02380 -0.03923 0.00929 96 2S 0.03980 -0.11361 0.05004 0.07931 0.01814 97 2PX 0.08672 -0.14645 0.09918 0.13828 0.08631 98 2PY -0.05426 0.10209 -0.03152 -0.06942 -0.11299 99 2PZ -0.07986 0.15098 -0.05994 -0.09251 -0.09942 100 3S 0.01335 -0.07878 0.02985 0.08441 -0.01829 101 3PX 0.01512 -0.05756 0.04476 0.04040 0.00015 102 3PY -0.01521 0.01087 -0.00974 -0.01904 -0.02644 103 3PZ -0.01546 0.05667 -0.02603 -0.02852 -0.02205 104 4XX 0.00484 0.00690 0.00490 0.00705 0.00736 105 4YY -0.00335 0.00295 -0.00942 -0.00237 -0.00710 106 4ZZ -0.00021 -0.00145 0.00199 -0.01052 0.00066 107 4XY -0.00520 0.00478 0.00388 -0.00544 -0.00478 108 4XZ -0.00790 0.00514 -0.00539 -0.00062 -0.01018 109 4YZ 0.00490 -0.00639 -0.00199 0.00306 0.00601 110 10 C 1S 0.00636 -0.00777 0.00155 0.01196 0.00750 111 2S -0.01554 0.02085 -0.00402 -0.03063 -0.01401 112 2PX -0.02420 -0.00550 -0.00748 -0.02622 -0.07519 113 2PY -0.00660 0.00339 0.00339 -0.01197 0.00797 114 2PZ 0.02326 -0.04205 0.00450 0.03203 0.02503 115 3S -0.00999 -0.01023 0.01174 -0.03446 0.01484 116 3PX -0.01797 -0.01466 -0.00638 -0.02450 -0.05350 117 3PY -0.00984 0.01903 0.00542 -0.03375 -0.01985 118 3PZ 0.00389 0.00188 -0.00909 0.01131 -0.01202 119 4XX 0.00167 -0.00169 0.00109 0.00327 0.00211 120 4YY -0.00154 0.00303 -0.00117 -0.00264 -0.00428 121 4ZZ 0.00151 -0.00433 0.00113 0.00325 0.00294 122 4XY 0.00019 -0.00107 0.00139 0.00069 -0.00065 123 4XZ -0.00218 0.00557 -0.00178 -0.00449 -0.00315 124 4YZ 0.00193 -0.00337 0.00224 0.00243 0.00360 125 11 C 1S 0.00450 -0.00594 -0.00383 0.00447 0.01239 126 2S -0.00822 0.00885 0.00886 -0.00850 -0.02380 127 2PX -0.01811 0.02340 -0.00961 -0.02133 -0.03195 128 2PY -0.00651 0.01768 -0.01110 -0.01545 -0.02460 129 2PZ 0.00174 0.00415 -0.02805 -0.00445 0.01169 130 3S -0.02236 0.06963 0.01786 -0.03533 -0.05643 131 3PX -0.01418 0.03361 -0.01178 -0.01573 -0.02649 132 3PY -0.00523 0.01420 -0.00792 -0.02163 -0.02061 133 3PZ 0.00108 -0.01597 -0.01683 -0.00135 0.00192 134 4XX 0.00064 -0.00049 0.00010 0.00080 0.00192 135 4YY 0.00035 0.00026 -0.00182 -0.00075 0.00215 136 4ZZ -0.00028 -0.00024 0.00127 0.00006 -0.00218 137 4XY -0.00063 -0.00068 -0.00109 -0.00085 -0.00313 138 4XZ -0.00011 -0.00010 -0.00049 -0.00046 -0.00074 139 4YZ 0.00062 -0.00126 -0.00002 0.00076 0.00090 140 12 C 1S 0.00486 -0.00268 -0.00986 0.00286 -0.00390 141 2S -0.00924 0.01217 0.02594 -0.00840 -0.01093 142 2PX -0.01169 0.01586 0.02943 -0.00831 0.01754 143 2PY -0.01892 0.00678 0.03479 -0.00533 -0.08171 144 2PZ 0.01166 -0.01117 -0.01199 0.00900 0.03867 145 3S -0.00689 -0.01442 0.02605 -0.01325 -0.01255 146 3PX -0.00472 0.01782 0.01864 -0.00816 0.01985 147 3PY -0.00891 -0.02387 0.01200 0.00982 -0.03098 148 3PZ 0.01077 -0.02873 -0.01720 0.00670 0.03875 149 4XX -0.00101 0.00038 0.00288 -0.00090 -0.00246 150 4YY 0.00324 -0.00081 -0.00805 0.00076 0.00585 151 4ZZ -0.00125 0.00175 0.00211 -0.00044 -0.00262 152 4XY 0.00173 -0.00065 -0.00626 0.00062 0.00246 153 4XZ -0.00013 0.00150 -0.00190 -0.00117 -0.00095 154 4YZ -0.00122 0.00066 0.00405 -0.00038 -0.00080 155 13 C 1S -0.02062 0.00376 0.06331 -0.00218 0.00746 156 2S 0.03299 -0.00832 -0.13055 0.00454 0.01143 157 2PX -0.00833 0.00602 0.00145 -0.00588 -0.00866 158 2PY 0.13055 -0.00144 -0.31634 -0.00006 0.12498 159 2PZ 0.00451 -0.00588 0.00013 0.00474 0.00618 160 3S 0.01143 -0.00866 -0.12497 0.00619 -0.01704 161 3PX -0.00685 -0.00928 -0.00028 -0.00196 -0.00592 162 3PY 0.03969 0.01806 -0.14596 -0.00872 0.02502 163 3PZ 0.00500 0.00157 0.00363 -0.00564 0.00728 164 4XX -0.00519 0.00023 0.00784 -0.00090 -0.00731 165 4YY 0.01217 0.00036 -0.00836 0.00006 0.01379 166 4ZZ -0.00493 0.00073 0.00793 0.00003 -0.00396 167 4XY 0.00024 0.01113 0.00020 0.00059 0.00015 168 4XZ -0.00026 -0.00051 -0.00091 0.00006 -0.00043 169 4YZ -0.00012 0.00061 -0.00022 0.01138 -0.00057 170 14 H 1S 0.10010 0.23313 0.08015 0.09892 0.08407 171 2S 0.02099 0.21098 0.06619 0.08876 0.00466 172 15 H 1S -0.02257 0.02740 -0.03144 -0.01830 -0.06953 173 2S -0.02536 0.05563 -0.05922 -0.03455 -0.06724 174 16 H 1S 0.01490 -0.00383 -0.03613 0.00231 0.04961 175 2S 0.01944 -0.01757 -0.05991 0.01231 0.05420 176 17 H 1S -0.01967 0.00477 0.02939 0.02208 -0.02396 177 2S -0.01988 0.01568 0.05578 0.03787 -0.01487 178 18 H 1S 0.00088 -0.00228 -0.00122 0.00113 0.00360 179 2S -0.00143 0.00432 -0.00128 -0.00464 -0.00100 180 19 H 1S 0.01532 -0.02585 0.01079 0.02148 0.03827 181 2S 0.02093 -0.04973 0.01659 0.04422 0.04554 182 20 H 1S 0.00220 -0.00079 0.00164 0.00356 0.00824 183 2S 0.00626 -0.00144 0.00417 0.01261 0.02063 184 21 H 1S -0.01028 0.01448 -0.00276 0.00624 -0.02357 185 2S -0.00562 0.00183 0.00414 -0.01446 -0.01603 186 22 H 1S -0.02103 -0.02097 0.02620 -0.01111 -0.03283 187 2S -0.02444 -0.02964 0.05047 -0.02456 -0.04053 188 23 H 1S 0.10034 -0.02449 0.08970 -0.25006 0.08369 189 2S 0.02010 -0.02791 0.07898 -0.23140 0.00271 86 87 88 89 90 86 3PX 0.09297 87 3PY 0.00427 0.08647 88 3PZ -0.00154 0.00037 0.08271 89 4XX 0.00504 0.00320 0.00536 0.00153 90 4YY -0.00065 -0.00595 0.00046 -0.00038 0.00127 91 4ZZ -0.00222 0.00452 -0.00690 -0.00058 -0.00033 92 4XY 0.00630 0.00086 0.00023 0.00036 -0.00020 93 4XZ 0.00693 0.00062 -0.00156 0.00030 -0.00004 94 4YZ 0.00056 -0.00014 0.00661 0.00044 0.00014 95 9 C 1S 0.00931 -0.00488 -0.00594 -0.00213 0.00069 96 2S -0.03451 0.00854 0.02440 0.00319 -0.00219 97 2PX -0.08051 0.05486 0.07524 -0.00624 -0.00193 98 2PY 0.05041 0.00410 -0.03301 -0.00424 0.01004 99 2PZ 0.07009 -0.02522 -0.03481 -0.00682 0.00170 100 3S -0.01306 -0.00186 0.01828 0.00596 -0.00174 101 3PX -0.03326 0.02702 0.02579 -0.00533 0.00023 102 3PY 0.00302 -0.00012 -0.00352 -0.00288 0.00372 103 3PZ 0.02351 -0.00422 -0.00628 -0.00520 0.00149 104 4XX 0.00270 0.00269 0.00351 0.00069 -0.00037 105 4YY 0.00232 -0.00354 -0.00166 -0.00031 0.00085 106 4ZZ -0.00185 0.00038 -0.00397 -0.00048 -0.00031 107 4XY 0.00237 0.00166 -0.00262 0.00024 -0.00021 108 4XZ 0.00209 -0.00317 0.00003 0.00000 0.00028 109 4YZ -0.00363 -0.00065 0.00136 0.00003 0.00005 110 10 C 1S -0.00543 0.00353 0.00712 0.00035 0.00060 111 2S 0.01340 -0.00822 -0.01495 -0.00105 -0.00149 112 2PX -0.00468 -0.02124 -0.00469 -0.00701 -0.00107 113 2PY -0.01098 0.00359 -0.00310 -0.00037 -0.00165 114 2PZ -0.04154 0.01210 0.02263 -0.00253 0.00324 115 3S -0.00859 -0.00718 -0.00785 -0.00105 -0.00246 116 3PX -0.01247 -0.01459 -0.00631 -0.00469 -0.00025 117 3PY 0.00465 0.00667 -0.01510 -0.00163 -0.00015 118 3PZ -0.00425 -0.00406 0.00469 -0.00118 0.00103 119 4XX -0.00127 0.00098 0.00182 -0.00005 0.00005 120 4YY 0.00170 0.00023 -0.00134 -0.00020 0.00035 121 4ZZ -0.00205 -0.00019 0.00089 0.00045 -0.00027 122 4XY -0.00010 0.00123 0.00027 -0.00022 0.00008 123 4XZ 0.00319 -0.00096 -0.00235 0.00019 0.00009 124 4YZ -0.00271 0.00219 0.00141 0.00001 -0.00004 125 11 C 1S -0.00426 -0.00323 0.00227 0.00011 -0.00015 126 2S 0.00666 0.00794 -0.00422 -0.00014 0.00032 127 2PX 0.00828 -0.02328 -0.00672 0.00125 -0.00210 128 2PY 0.02101 -0.00675 -0.00989 -0.00142 0.00189 129 2PZ 0.00362 -0.02893 -0.00122 0.00014 -0.00001 130 3S 0.03816 0.01494 -0.01628 -0.00087 0.00088 131 3PX 0.01490 -0.02085 -0.00658 0.00170 -0.00174 132 3PY 0.01106 0.00082 -0.01149 -0.00214 0.00177 133 3PZ -0.00911 -0.01718 -0.00085 0.00058 -0.00001 134 4XX -0.00037 0.00003 0.00042 0.00006 0.00000 135 4YY 0.00049 -0.00219 -0.00025 0.00001 -0.00009 136 4ZZ -0.00051 0.00157 -0.00027 -0.00004 0.00002 137 4XY -0.00052 -0.00088 -0.00014 -0.00036 0.00003 138 4XZ -0.00013 -0.00068 -0.00023 -0.00004 0.00000 139 4YZ -0.00146 0.00001 0.00076 -0.00012 0.00009 140 12 C 1S 0.00100 -0.00654 -0.00050 0.00020 -0.00053 141 2S 0.00566 0.02138 -0.00556 -0.00051 0.00086 142 2PX 0.01496 0.01649 -0.00330 0.00289 -0.00020 143 2PY 0.00182 0.05322 -0.00791 -0.00128 0.00202 144 2PZ -0.01231 -0.01643 0.00944 0.00231 -0.00244 145 3S -0.01099 0.01853 -0.00910 -0.00103 0.00050 146 3PX 0.01335 0.00366 -0.00399 0.00343 -0.00164 147 3PY -0.01264 0.01606 0.00081 -0.00004 0.00048 148 3PZ -0.01661 -0.01299 0.00640 0.00097 -0.00048 149 4XX -0.00012 0.00216 -0.00046 -0.00006 0.00012 150 4YY 0.00013 -0.00551 0.00039 -0.00011 0.00008 151 4ZZ 0.00058 0.00111 0.00007 0.00016 -0.00010 152 4XY -0.00023 -0.00285 0.00043 -0.00021 0.00028 153 4XZ 0.00058 -0.00257 -0.00070 0.00011 -0.00025 154 4YZ 0.00034 0.00139 0.00007 0.00009 -0.00020 155 13 C 1S 0.00181 0.01266 -0.00170 0.00223 -0.00706 156 2S -0.00684 -0.03969 0.00501 -0.00519 0.01217 157 2PX -0.00928 -0.01805 0.00158 0.00023 0.00036 158 2PY 0.00028 -0.14596 -0.00359 -0.00784 0.00836 159 2PZ -0.00197 0.00875 -0.00563 -0.00090 0.00006 160 3S -0.00592 -0.02502 0.00729 -0.00731 0.01379 161 3PX -0.01047 -0.00889 0.00134 -0.00034 0.00055 162 3PY 0.00889 -0.06562 -0.00596 -0.00388 0.00456 163 3PZ 0.00134 0.00597 -0.00517 -0.00074 -0.00020 164 4XX -0.00034 0.00388 -0.00074 0.00007 -0.00014 165 4YY 0.00055 -0.00456 -0.00020 -0.00014 -0.00008 166 4ZZ 0.00035 0.00349 0.00062 0.00032 -0.00021 167 4XY 0.00577 0.00040 0.00005 0.00030 -0.00009 168 4XZ -0.00070 -0.00122 0.00024 -0.00001 0.00009 169 4YZ 0.00027 0.00012 0.00525 0.00040 0.00006 170 14 H 1S 0.11313 0.04158 0.03864 0.01137 -0.00571 171 2S 0.10196 0.03102 0.03303 0.01196 -0.00453 172 15 H 1S 0.02406 -0.00881 -0.01575 -0.00126 0.00663 173 2S 0.03287 -0.01661 -0.01998 -0.00309 0.00729 174 16 H 1S -0.00016 -0.03677 0.00311 -0.00025 -0.00015 175 2S -0.00510 -0.04907 0.00670 0.00000 0.00024 176 17 H 1S 0.00125 0.01644 0.01654 0.00176 0.00198 177 2S 0.00735 0.02244 0.02271 0.00410 -0.00145 178 18 H 1S -0.00133 0.00027 0.00004 -0.00007 -0.00009 179 2S 0.00277 0.00077 -0.00365 -0.00046 -0.00041 180 19 H 1S -0.02539 0.01218 0.01193 0.00078 0.00002 181 2S -0.03707 0.01472 0.02299 0.00153 -0.00021 182 20 H 1S 0.00195 0.00038 0.00389 0.00136 -0.00062 183 2S 0.00358 0.00127 0.00845 0.00241 -0.00078 184 21 H 1S 0.00425 -0.00589 0.01183 -0.00021 0.00006 185 2S -0.00305 0.00169 0.00291 -0.00285 0.00052 186 22 H 1S -0.01853 0.01113 -0.00304 -0.00127 0.00262 187 2S -0.02196 0.01664 -0.01157 -0.00072 -0.00058 188 23 H 1S -0.01211 0.04104 -0.11151 -0.00846 -0.00539 189 2S -0.01554 0.03524 -0.09960 -0.00909 -0.00364 91 92 93 94 95 91 4ZZ 0.00155 92 4XY -0.00014 0.00088 93 4XZ -0.00018 0.00052 0.00075 94 4YZ -0.00057 -0.00002 -0.00012 0.00093 95 9 C 1S -0.00060 0.00337 0.00443 -0.00256 2.05517 96 2S 0.00058 -0.00623 -0.00883 0.00459 -0.05943 97 2PX 0.00417 -0.00484 -0.00638 0.00613 0.00083 98 2PY -0.00135 -0.00287 0.00589 0.00225 -0.00258 99 2PZ 0.01000 0.00612 0.00120 -0.00224 -0.00441 100 3S -0.00250 -0.00432 -0.00706 0.00449 -0.20447 101 3PX 0.00431 -0.00260 -0.00299 0.00275 0.00418 102 3PY 0.00064 -0.00260 0.00083 0.00152 0.00975 103 3PZ 0.00519 0.00307 0.00034 -0.00026 0.00874 104 4XX -0.00048 0.00041 0.00046 0.00011 -0.01219 105 4YY -0.00037 -0.00026 0.00015 0.00014 -0.01817 106 4ZZ 0.00078 0.00010 0.00002 -0.00047 -0.01332 107 4XY 0.00019 0.00020 0.00020 -0.00025 0.00134 108 4XZ -0.00015 0.00005 0.00022 0.00008 0.00254 109 4YZ -0.00036 -0.00015 -0.00004 0.00003 0.00138 110 10 C 1S -0.00191 -0.00038 0.00061 0.00035 0.01799 111 2S 0.00375 0.00100 -0.00129 -0.00111 -0.03645 112 2PX 0.00889 -0.00092 -0.00322 0.00105 -0.01665 113 2PY 0.00371 0.00163 -0.00165 -0.00042 -0.03640 114 2PZ -0.00403 -0.00299 0.00343 0.00226 0.07117 115 3S 0.00364 -0.00146 -0.00118 -0.00088 0.01277 116 3PX 0.00503 -0.00170 -0.00144 0.00046 0.00591 117 3PY 0.00307 0.00118 0.00020 -0.00139 -0.00757 118 3PZ -0.00062 -0.00004 0.00109 0.00100 0.00345 119 4XX -0.00008 -0.00004 0.00001 0.00012 0.00163 120 4YY -0.00006 -0.00010 0.00022 0.00005 0.00121 121 4ZZ -0.00024 -0.00004 -0.00019 0.00001 -0.00344 122 4XY 0.00024 -0.00007 -0.00017 0.00005 -0.00174 123 4XZ -0.00016 0.00014 0.00031 -0.00016 0.00189 124 4YZ -0.00019 -0.00004 0.00009 0.00002 0.00475 125 11 C 1S -0.00016 0.00017 -0.00032 -0.00015 -0.00342 126 2S 0.00008 -0.00068 0.00060 0.00067 0.00815 127 2PX 0.00036 0.00066 0.00105 0.00010 0.00516 128 2PY -0.00085 -0.00031 0.00122 -0.00100 0.01256 129 2PZ -0.00041 0.00102 0.00071 -0.00102 -0.00253 130 3S 0.00216 0.00154 0.00247 0.00070 -0.00416 131 3PX -0.00007 0.00141 0.00137 0.00015 -0.00124 132 3PY 0.00069 0.00023 0.00079 -0.00128 0.00434 133 3PZ -0.00135 -0.00084 0.00025 -0.00051 0.00895 134 4XX -0.00008 0.00004 0.00001 -0.00007 -0.00016 135 4YY 0.00003 -0.00007 -0.00005 0.00002 -0.00103 136 4ZZ 0.00008 0.00015 0.00000 -0.00008 0.00004 137 4XY 0.00036 -0.00005 -0.00013 0.00005 -0.00036 138 4XZ 0.00002 -0.00017 0.00000 0.00012 0.00025 139 4YZ -0.00009 -0.00022 0.00008 0.00017 0.00202 140 12 C 1S -0.00032 -0.00129 -0.00019 0.00090 -0.00469 141 2S 0.00078 0.00291 0.00071 -0.00179 0.00636 142 2PX -0.00140 0.00461 0.00101 -0.00474 -0.00324 143 2PY 0.00089 0.00394 0.00055 -0.00234 0.01023 144 2PZ -0.00142 -0.00429 -0.00065 0.00258 -0.00351 145 3S 0.00065 0.00102 0.00037 -0.00232 0.02939 146 3PX -0.00144 0.00231 0.00103 -0.00202 -0.00261 147 3PY -0.00039 0.00007 -0.00076 -0.00063 0.01155 148 3PZ -0.00163 -0.00234 -0.00093 0.00069 -0.00265 149 4XX 0.00012 -0.00016 0.00002 -0.00025 -0.00042 150 4YY -0.00024 -0.00017 -0.00004 0.00010 -0.00082 151 4ZZ 0.00004 0.00014 0.00008 0.00028 -0.00045 152 4XY -0.00016 0.00009 -0.00002 -0.00011 0.00010 153 4XZ 0.00001 -0.00011 0.00009 -0.00003 -0.00001 154 4YZ 0.00013 -0.00019 0.00000 0.00008 0.00036 155 13 C 1S 0.00202 0.00025 0.00007 -0.00015 -0.00187 156 2S -0.00493 -0.00024 -0.00026 0.00012 0.00486 157 2PX 0.00073 -0.01113 -0.00051 -0.00061 -0.00268 158 2PY -0.00793 0.00020 0.00091 -0.00023 0.00986 159 2PZ 0.00004 -0.00059 0.00006 -0.01138 0.00286 160 3S -0.00396 -0.00015 -0.00043 0.00056 -0.00390 161 3PX 0.00035 -0.00577 -0.00070 -0.00027 0.00100 162 3PY -0.00349 0.00040 0.00122 0.00011 0.00654 163 3PZ 0.00062 -0.00005 0.00024 -0.00525 -0.00050 164 4XX 0.00032 -0.00030 -0.00001 -0.00040 0.00020 165 4YY -0.00021 0.00009 0.00009 -0.00006 -0.00053 166 4ZZ 0.00015 0.00014 -0.00002 0.00049 -0.00032 167 4XY -0.00014 0.00070 0.00045 0.00010 0.00129 168 4XZ -0.00002 -0.00045 -0.00004 0.00008 -0.00019 169 4YZ -0.00049 0.00010 -0.00008 0.00081 -0.00090 170 14 H 1S -0.00523 0.00927 0.00900 0.00337 0.00792 171 2S -0.00596 0.00842 0.00806 0.00346 0.01211 172 15 H 1S -0.00218 -0.00399 0.00081 0.00280 -0.05970 173 2S -0.00200 -0.00168 0.00266 0.00136 -0.01327 174 16 H 1S -0.00080 -0.00173 -0.00023 0.00101 -0.00246 175 2S -0.00220 -0.00267 -0.00082 0.00140 -0.00333 176 17 H 1S -0.00106 0.00105 -0.00032 0.00799 -0.00400 177 2S -0.00102 0.00161 0.00009 0.00790 -0.00548 178 18 H 1S 0.00074 0.00095 -0.00032 -0.00056 -0.00731 179 2S 0.00170 0.00211 -0.00053 -0.00147 -0.01235 180 19 H 1S -0.00214 -0.00057 0.00086 0.00056 0.01297 181 2S -0.00335 -0.00143 0.00014 0.00137 0.01894 182 20 H 1S -0.00044 -0.00035 0.00006 -0.00025 -0.00262 183 2S -0.00158 0.00002 0.00012 0.00043 -0.00401 184 21 H 1S 0.00055 0.00055 0.00099 0.00022 0.00680 185 2S 0.00287 0.00005 0.00005 -0.00052 0.00742 186 22 H 1S 0.00140 -0.00739 -0.00125 -0.00335 -0.00203 187 2S 0.00308 -0.00693 -0.00134 -0.00364 -0.00284 188 23 H 1S 0.01400 -0.00040 0.00149 -0.01016 0.00832 189 2S 0.01435 -0.00121 0.00023 -0.00935 0.01288 96 97 98 99 100 96 2S 0.32316 97 2PX 0.00632 0.35994 98 2PY -0.00129 -0.01404 0.40872 99 2PZ 0.01067 -0.03381 -0.02220 0.38741 100 3S 0.29256 -0.05712 -0.00198 -0.00927 0.31795 101 3PX -0.00218 0.18733 0.02393 0.03752 -0.03831 102 3PY 0.00723 0.02975 0.13855 -0.00260 -0.01287 103 3PZ -0.01518 0.04672 0.00758 0.17822 -0.03448 104 4XX -0.01140 0.00060 -0.00678 -0.00935 -0.00907 105 4YY 0.00144 -0.00402 0.02139 -0.00295 0.00397 106 4ZZ -0.00799 0.00182 -0.00895 0.00877 -0.00871 107 4XY -0.00303 -0.00845 -0.00336 0.00299 -0.00148 108 4XZ -0.00564 -0.00236 0.00557 0.00253 -0.00417 109 4YZ -0.00309 0.00335 -0.00093 -0.01143 -0.00280 110 10 C 1S -0.03364 0.01867 0.03759 -0.06770 -0.01034 111 2S 0.06377 -0.04190 -0.07471 0.14078 0.03864 112 2PX 0.03506 0.13627 -0.00579 0.17346 0.01036 113 2PY 0.07683 -0.02538 -0.04821 0.15367 0.05252 114 2PZ -0.14284 0.13701 0.14640 -0.16939 -0.16316 115 3S 0.01321 -0.01367 -0.08601 0.06539 -0.02934 116 3PX -0.00208 0.09326 0.01786 0.07453 -0.01835 117 3PY 0.01633 -0.00713 0.00801 0.08462 0.00735 118 3PZ -0.02951 0.04965 0.04734 -0.01066 -0.02740 119 4XX -0.00326 0.00643 0.00212 -0.00394 -0.00337 120 4YY -0.00325 0.00101 0.01298 -0.00340 -0.00262 121 4ZZ 0.00626 -0.00537 -0.00852 -0.00384 0.00717 122 4XY 0.00344 0.00468 0.00069 0.00554 0.00320 123 4XZ -0.00380 -0.00862 0.00418 -0.00361 -0.00087 124 4YZ -0.00878 0.00518 -0.00229 -0.00841 -0.01073 125 11 C 1S 0.00802 -0.00172 -0.01132 0.00913 0.00717 126 2S -0.01988 0.00479 0.02668 -0.02981 -0.01962 127 2PX -0.01444 -0.02583 0.00556 -0.02078 -0.02333 128 2PY -0.03328 0.00433 0.03314 -0.03491 -0.02828 129 2PZ 0.00779 -0.01379 -0.00495 0.01227 0.04656 130 3S -0.01474 -0.00446 0.08298 0.03878 -0.00584 131 3PX -0.00649 -0.03469 -0.00042 -0.00002 0.00010 132 3PY -0.01404 0.00948 0.04722 0.01130 -0.01312 133 3PZ -0.00691 -0.00893 0.00377 -0.04335 0.00604 134 4XX 0.00034 -0.00095 -0.00029 -0.00111 0.00077 135 4YY 0.00209 -0.00249 -0.00426 0.00238 0.00178 136 4ZZ -0.00018 0.00180 0.00073 0.00265 0.00033 137 4XY 0.00082 0.00704 0.00032 0.00783 0.00039 138 4XZ -0.00047 0.00157 0.00064 -0.00025 -0.00106 139 4YZ -0.00425 0.00516 0.00608 -0.00550 -0.00700 140 12 C 1S 0.00636 -0.00325 -0.01023 -0.00351 0.02939 141 2S -0.01996 0.00537 0.02834 0.01001 -0.02952 142 2PX 0.00537 -0.09221 -0.02240 -0.03274 0.02403 143 2PY -0.02834 0.02241 0.03697 0.01931 -0.03316 144 2PZ 0.01001 -0.03275 -0.01932 -0.06338 -0.01942 145 3S -0.02952 0.02402 0.03316 -0.01943 -0.04428 146 3PX 0.00470 -0.08134 -0.02646 -0.04053 0.01872 147 3PY -0.00747 0.01625 -0.00953 -0.01710 -0.00754 148 3PZ 0.00941 -0.02858 -0.01995 -0.05373 -0.00403 149 4XX -0.00018 0.00141 0.00105 0.00171 -0.00027 150 4YY 0.00050 -0.00117 -0.00130 -0.00176 0.00050 151 4ZZ -0.00023 -0.00098 0.00050 -0.00029 0.00045 152 4XY -0.00026 -0.00047 0.00065 0.00105 -0.00013 153 4XZ -0.00058 -0.00119 0.00017 -0.00081 -0.00015 154 4YZ -0.00054 0.00108 0.00065 -0.00213 -0.00203 155 13 C 1S 0.00452 0.00289 -0.00978 -0.00497 0.00067 156 2S -0.00924 -0.01169 0.01892 0.01165 -0.00689 157 2PX 0.01217 0.01586 -0.00678 -0.01118 -0.01443 158 2PY -0.02594 -0.02943 0.03480 0.01199 -0.02605 159 2PZ -0.00839 -0.00831 0.00532 0.00900 -0.01327 160 3S -0.01093 0.01755 0.08172 0.03866 -0.01256 161 3PX 0.00566 0.01495 -0.00183 -0.01232 -0.01099 162 3PY -0.02138 -0.01649 0.05322 0.01643 -0.01853 163 3PZ -0.00556 -0.00329 0.00790 0.00945 -0.00911 164 4XX -0.00051 0.00289 0.00128 0.00231 -0.00104 165 4YY 0.00086 -0.00020 -0.00202 -0.00244 0.00051 166 4ZZ 0.00078 -0.00140 -0.00089 -0.00142 0.00066 167 4XY -0.00291 -0.00461 0.00393 0.00428 -0.00102 168 4XZ 0.00071 0.00102 -0.00055 -0.00065 0.00037 169 4YZ 0.00179 0.00474 -0.00235 -0.00258 0.00232 170 14 H 1S -0.02369 -0.02677 0.00441 0.00953 -0.00774 171 2S -0.03000 -0.06962 0.00603 0.00575 0.00112 172 15 H 1S 0.11309 -0.03700 0.26254 -0.02391 0.11352 173 2S 0.02695 -0.02514 0.24075 -0.00308 0.03021 174 16 H 1S 0.00741 -0.00510 -0.00904 -0.00794 0.00618 175 2S 0.01314 -0.01570 -0.02516 -0.02842 0.01622 176 17 H 1S 0.01065 0.00789 -0.01044 -0.01464 0.01526 177 2S 0.01188 0.00428 -0.02108 -0.02893 0.01541 178 18 H 1S 0.01725 -0.00228 -0.01458 0.03408 0.03848 179 2S 0.02531 -0.00661 -0.03005 0.07007 0.04646 180 19 H 1S -0.02822 0.01429 0.00410 -0.04329 -0.05144 181 2S -0.03426 0.03410 -0.00002 -0.09303 -0.05498 182 20 H 1S 0.00593 -0.02055 -0.01058 -0.01597 0.01055 183 2S 0.00649 -0.03688 -0.01930 -0.04084 0.01274 184 21 H 1S -0.01583 0.01706 -0.00024 0.02380 -0.03263 185 2S -0.01333 0.04584 0.01009 0.05281 -0.03941 186 22 H 1S 0.00888 0.02410 -0.00485 -0.00173 -0.00849 187 2S 0.00870 0.03116 -0.01345 -0.00251 -0.00447 188 23 H 1S -0.01858 -0.01156 0.00245 0.03483 -0.04269 189 2S -0.02369 -0.00277 0.01110 0.08425 -0.04929 101 102 103 104 105 101 3PX 0.11480 102 3PY 0.02645 0.06072 103 3PZ 0.05049 0.00950 0.10189 104 4XX -0.00211 -0.00270 -0.00364 0.00135 105 4YY -0.00050 0.00646 -0.00111 -0.00047 0.00180 106 4ZZ 0.00204 -0.00220 0.00397 0.00016 -0.00075 107 4XY -0.00372 -0.00225 -0.00024 0.00013 -0.00021 108 4XZ 0.00028 0.00184 0.00075 -0.00008 0.00035 109 4YZ -0.00021 -0.00009 -0.00411 0.00041 -0.00018 110 10 C 1S 0.00026 0.01004 -0.01403 0.00248 0.00155 111 2S -0.00332 -0.02694 0.03783 -0.00537 -0.00326 112 2PX 0.10266 0.01646 0.09179 -0.00891 -0.00029 113 2PY -0.00915 -0.00377 0.06933 -0.00235 -0.01207 114 2PZ 0.06064 0.06380 -0.04827 0.00596 0.00177 115 3S -0.00061 -0.01339 0.00583 -0.00138 -0.00533 116 3PX 0.06814 0.01905 0.04184 -0.00479 -0.00010 117 3PY 0.00811 0.00367 0.04058 -0.00224 -0.00298 118 3PZ 0.03050 0.01547 0.00378 -0.00013 0.00079 119 4XX 0.00278 0.00138 0.00018 0.00028 -0.00007 120 4YY 0.00162 0.00408 -0.00087 -0.00018 0.00092 121 4ZZ -0.00463 -0.00326 -0.00351 0.00016 -0.00064 122 4XY 0.00401 0.00028 0.00417 -0.00023 0.00014 123 4XZ -0.00450 0.00020 -0.00251 0.00015 0.00047 124 4YZ 0.00186 -0.00055 -0.00324 0.00055 -0.00035 125 11 C 1S -0.00302 -0.00322 0.00560 0.00026 -0.00184 126 2S 0.00420 0.00944 -0.01569 -0.00046 0.00422 127 2PX -0.02814 0.01003 -0.03673 -0.00143 0.00004 128 2PY 0.01661 -0.00440 -0.02507 -0.00176 0.00966 129 2PZ -0.01667 -0.00294 0.01450 -0.00015 -0.00141 130 3S 0.01258 0.02468 0.02133 -0.00229 0.00631 131 3PX -0.02683 0.00115 -0.01875 -0.00076 -0.00054 132 3PY 0.01741 0.00855 0.00884 -0.00196 0.00491 133 3PZ -0.01417 0.00183 -0.02251 0.00045 0.00001 134 4XX -0.00137 -0.00004 -0.00031 0.00012 -0.00018 135 4YY -0.00127 -0.00121 -0.00035 -0.00011 -0.00005 136 4ZZ 0.00174 -0.00037 0.00244 0.00001 -0.00023 137 4XY 0.00546 0.00068 0.00502 -0.00034 -0.00002 138 4XZ 0.00189 0.00029 -0.00034 -0.00002 0.00011 139 4YZ 0.00258 0.00331 -0.00233 0.00012 0.00015 140 12 C 1S -0.00261 -0.01155 -0.00265 -0.00042 -0.00082 141 2S 0.00470 0.00747 0.00941 -0.00018 0.00050 142 2PX -0.08134 -0.01625 -0.02858 0.00141 -0.00117 143 2PY 0.02646 -0.00953 0.01995 -0.00105 0.00130 144 2PZ -0.04053 0.01710 -0.05374 0.00171 -0.00176 145 3S 0.01871 0.00753 -0.00403 -0.00027 0.00050 146 3PX -0.06716 -0.01350 -0.03565 0.00180 -0.00098 147 3PY 0.01349 -0.01262 -0.00605 -0.00016 -0.00015 148 3PZ -0.03565 0.00605 -0.03686 0.00125 -0.00130 149 4XX 0.00180 0.00016 0.00125 0.00003 -0.00005 150 4YY -0.00098 0.00015 -0.00130 -0.00005 0.00034 151 4ZZ -0.00094 0.00038 -0.00036 0.00008 -0.00016 152 4XY -0.00097 0.00051 0.00083 -0.00009 0.00010 153 4XZ -0.00065 0.00016 -0.00155 -0.00005 0.00002 154 4YZ 0.00055 0.00099 -0.00193 0.00002 0.00012 155 13 C 1S 0.00077 -0.00307 -0.00549 0.00047 -0.00143 156 2S -0.00472 0.00891 0.01077 -0.00101 0.00324 157 2PX 0.01781 0.02387 -0.02873 0.00038 -0.00081 158 2PY -0.01865 0.01200 0.01719 -0.00288 0.00805 159 2PZ -0.00816 -0.00981 0.00671 -0.00090 0.00076 160 3S 0.01986 0.03099 0.03874 -0.00246 0.00585 161 3PX 0.01334 0.01263 -0.01661 -0.00012 0.00013 162 3PY -0.00366 0.01606 0.01299 -0.00216 0.00551 163 3PZ -0.00398 -0.00081 0.00641 -0.00046 0.00039 164 4XX 0.00343 0.00004 0.00098 -0.00006 -0.00011 165 4YY -0.00164 -0.00048 -0.00048 0.00012 0.00008 166 4ZZ -0.00144 0.00039 -0.00163 0.00012 -0.00024 167 4XY -0.00231 0.00007 0.00234 0.00016 0.00017 168 4XZ 0.00103 0.00076 -0.00093 0.00002 -0.00004 169 4YZ 0.00202 -0.00063 -0.00069 0.00025 -0.00010 170 14 H 1S -0.02681 -0.01402 0.00319 0.00908 -0.00247 171 2S -0.04479 -0.01816 -0.00988 0.00752 -0.00184 172 15 H 1S -0.00301 0.08677 -0.01221 -0.00838 0.01634 173 2S 0.00732 0.07560 0.00632 -0.00615 0.01547 174 16 H 1S -0.00750 0.00885 -0.00742 0.00003 0.00078 175 2S -0.01712 0.00179 -0.02122 0.00000 0.00151 176 17 H 1S 0.00231 0.00398 -0.00946 0.00158 -0.00149 177 2S -0.00669 0.00028 -0.02042 0.00254 -0.00246 178 18 H 1S -0.00273 -0.00555 0.02945 -0.00002 -0.00252 179 2S -0.00108 -0.01424 0.04530 -0.00089 -0.00366 180 19 H 1S -0.00239 0.00750 -0.02122 0.00322 -0.00541 181 2S -0.00048 0.00842 -0.03909 0.00475 -0.00514 182 20 H 1S -0.02226 0.00118 -0.01499 0.00075 -0.00032 183 2S -0.03699 -0.00149 -0.03039 0.00213 -0.00059 184 21 H 1S 0.02261 0.01163 0.00881 0.00020 -0.00172 185 2S 0.04220 0.01807 0.03070 -0.00136 -0.00082 186 22 H 1S 0.02235 0.01112 -0.01169 -0.00044 -0.00103 187 2S 0.02868 0.00360 -0.01171 -0.00081 -0.00204 188 23 H 1S 0.00429 0.00251 0.01824 -0.00256 -0.00269 189 2S 0.02142 0.00953 0.04038 -0.00468 -0.00208 106 107 108 109 110 106 4ZZ 0.00133 107 4XY 0.00018 0.00048 108 4XZ 0.00008 0.00000 0.00093 109 4YZ -0.00003 -0.00023 -0.00006 0.00070 110 10 C 1S -0.00420 -0.00156 0.00213 0.00421 2.05295 111 2S 0.00722 0.00308 -0.00392 -0.00840 -0.06159 112 2PX 0.00639 -0.00407 0.01036 -0.00519 -0.00049 113 2PY 0.00851 -0.00039 -0.00293 0.00338 -0.00058 114 2PZ 0.00443 -0.00526 0.00377 0.00905 -0.00130 115 3S 0.00809 0.00240 -0.00251 -0.00507 -0.16161 116 3PX 0.00510 -0.00298 0.00777 -0.00133 0.00325 117 3PY 0.00382 0.00025 -0.00015 -0.00007 -0.00170 118 3PZ 0.00264 -0.00203 0.00296 0.00156 -0.00709 119 4XX -0.00011 -0.00022 0.00008 0.00039 -0.01249 120 4YY -0.00041 -0.00008 0.00025 -0.00012 -0.01692 121 4ZZ 0.00009 0.00007 -0.00026 0.00036 -0.01742 122 4XY -0.00024 0.00000 -0.00021 -0.00020 0.00128 123 4XZ -0.00039 0.00021 0.00031 -0.00003 0.00374 124 4YZ 0.00029 0.00001 -0.00030 0.00041 -0.00184 125 11 C 1S 0.00090 -0.00023 -0.00041 0.00132 0.01692 126 2S -0.00201 0.00059 0.00073 -0.00237 -0.03233 127 2PX 0.00383 -0.00218 0.00834 -0.00040 -0.00401 128 2PY -0.00314 0.00170 0.00070 -0.00740 -0.07797 129 2PZ 0.00244 -0.00157 0.00444 0.00053 -0.00211 130 3S -0.00209 0.00061 0.00269 -0.00460 -0.00529 131 3PX 0.00303 -0.00109 0.00654 -0.00034 -0.00217 132 3PY -0.00129 0.00023 0.00044 -0.00278 -0.01333 133 3PZ 0.00089 -0.00111 0.00323 0.00180 0.00198 134 4XX 0.00000 -0.00007 -0.00005 0.00020 0.00236 135 4YY 0.00017 0.00010 -0.00011 -0.00035 -0.00668 136 4ZZ 0.00009 -0.00001 0.00004 0.00029 0.00304 137 4XY 0.00028 -0.00017 0.00040 -0.00014 0.00007 138 4XZ 0.00002 0.00005 0.00006 -0.00005 -0.00048 139 4YZ 0.00014 -0.00020 0.00012 0.00026 -0.00018 140 12 C 1S -0.00045 -0.00010 -0.00001 -0.00036 -0.00342 141 2S -0.00023 0.00026 -0.00058 0.00054 0.00802 142 2PX -0.00098 0.00047 -0.00119 -0.00108 -0.00172 143 2PY -0.00050 0.00065 -0.00017 0.00065 0.01132 144 2PZ -0.00029 -0.00105 -0.00081 0.00213 0.00913 145 3S 0.00045 0.00013 -0.00015 0.00203 0.00717 146 3PX -0.00094 0.00096 -0.00065 -0.00055 -0.00302 147 3PY -0.00038 0.00051 -0.00016 0.00099 0.00322 148 3PZ -0.00036 -0.00083 -0.00155 0.00193 0.00560 149 4XX 0.00008 0.00009 -0.00005 -0.00002 0.00026 150 4YY -0.00016 -0.00010 0.00002 -0.00012 -0.00184 151 4ZZ 0.00013 -0.00001 0.00023 0.00008 0.00090 152 4XY 0.00001 -0.00021 0.00008 0.00006 0.00023 153 4XZ 0.00023 -0.00008 0.00048 0.00003 -0.00041 154 4YZ -0.00008 0.00006 -0.00003 -0.00021 -0.00132 155 13 C 1S 0.00053 0.00093 0.00006 -0.00064 -0.00255 156 2S -0.00125 -0.00173 -0.00013 0.00122 0.00450 157 2PX 0.00175 0.00065 0.00150 -0.00066 -0.00594 158 2PY -0.00211 -0.00626 0.00190 0.00405 0.00383 159 2PZ -0.00044 -0.00062 -0.00117 0.00038 0.00447 160 3S -0.00262 -0.00246 -0.00095 0.00080 0.01239 161 3PX 0.00058 0.00023 0.00058 -0.00034 -0.00426 162 3PY -0.00111 -0.00285 0.00258 0.00138 0.00323 163 3PZ 0.00007 -0.00043 -0.00070 -0.00007 0.00227 164 4XX 0.00016 0.00021 0.00011 -0.00009 0.00011 165 4YY -0.00010 -0.00028 -0.00025 0.00020 -0.00015 166 4ZZ 0.00004 0.00016 0.00001 -0.00013 -0.00016 167 4XY -0.00014 0.00009 0.00011 -0.00019 -0.00017 168 4XZ 0.00008 0.00002 0.00009 0.00000 -0.00032 169 4YZ -0.00028 -0.00011 0.00003 0.00008 0.00015 170 14 H 1S -0.00320 0.00111 -0.00095 -0.00127 0.00180 171 2S -0.00276 0.00255 0.00190 -0.00142 0.00193 172 15 H 1S -0.00970 -0.00294 0.00195 -0.00193 0.01176 173 2S -0.00749 -0.00221 0.00327 -0.00200 0.01270 174 16 H 1S -0.00025 -0.00060 0.00019 -0.00046 -0.00846 175 2S -0.00121 -0.00074 0.00014 -0.00050 -0.01192 176 17 H 1S -0.00042 0.00087 0.00004 -0.00047 -0.00060 177 2S -0.00047 0.00078 0.00028 -0.00048 -0.00114 178 18 H 1S 0.00058 -0.00017 0.00004 0.00108 0.01244 179 2S 0.00156 0.00008 -0.00012 0.00044 0.01478 180 19 H 1S 0.00600 -0.00051 -0.00386 0.00430 -0.06072 181 2S 0.00363 -0.00147 -0.00294 0.00652 -0.01370 182 20 H 1S -0.00040 -0.00020 -0.00072 -0.00014 -0.00059 183 2S -0.00141 0.00002 -0.00160 0.00009 -0.00095 184 21 H 1S 0.00265 -0.00062 0.00335 -0.00055 -0.00134 185 2S 0.00290 -0.00087 0.00164 -0.00155 -0.00290 186 22 H 1S 0.00158 0.00091 0.00023 -0.00040 -0.00102 187 2S 0.00284 0.00120 0.00120 -0.00008 -0.00141 188 23 H 1S 0.00791 0.00211 -0.00375 -0.00098 -0.00783 189 2S 0.00849 0.00253 -0.00082 -0.00283 -0.01119 111 112 113 114 115 111 2S 0.32502 112 2PX 0.00181 0.36340 113 2PY -0.00024 0.00152 0.41334 114 2PZ -0.00659 -0.02986 0.00095 0.39763 115 3S 0.24437 -0.00227 -0.01209 0.04595 0.24262 116 3PX -0.00817 0.22328 0.00819 0.04472 0.00217 117 3PY 0.01286 0.02256 0.13591 -0.00026 -0.00678 118 3PZ 0.02650 0.04744 0.01026 0.12397 0.02020 119 4XX -0.01250 0.00082 0.00324 0.00346 -0.00820 120 4YY -0.00306 0.00074 -0.01254 0.00403 -0.00263 121 4ZZ -0.00227 -0.00578 0.01285 -0.00211 -0.00056 122 4XY -0.00234 0.00055 -0.00143 -0.00882 -0.00482 123 4XZ -0.00797 -0.00169 -0.00794 -0.00536 -0.00661 124 4YZ 0.00294 -0.00999 0.00055 0.01344 0.00580 125 11 C 1S -0.03233 -0.00400 0.07797 -0.00212 -0.00529 126 2S 0.05431 0.00266 -0.15975 0.00889 0.03379 127 2PX 0.00267 0.17638 -0.00348 0.08039 0.05244 128 2PY 0.15976 0.00344 -0.31175 0.00708 0.13018 129 2PZ 0.00888 0.08039 -0.00706 0.05052 -0.01852 130 3S 0.03379 0.05244 -0.13019 -0.01850 -0.00852 131 3PX 0.00460 0.12757 0.00998 0.05020 0.02714 132 3PY 0.04230 0.00836 -0.09268 0.00244 0.01996 133 3PZ -0.01028 0.03829 -0.01934 0.05851 -0.00119 134 4XX -0.00503 -0.00159 0.00702 0.00056 -0.00381 135 4YY 0.01180 -0.00004 -0.00554 -0.00112 0.01117 136 4ZZ -0.00672 0.00028 0.01087 -0.00005 -0.00814 137 4XY -0.00010 0.01358 0.00044 -0.00026 -0.00187 138 4XZ 0.00127 0.00059 -0.00228 0.00061 0.00257 139 4YZ -0.00045 -0.00002 0.00157 0.01298 0.00441 140 12 C 1S 0.00815 0.00516 -0.01256 -0.00252 -0.00416 141 2S -0.01988 -0.01444 0.03328 0.00779 -0.01474 142 2PX 0.00479 -0.02583 -0.00433 -0.01379 -0.00447 143 2PY -0.02668 -0.00556 0.03314 0.00495 -0.08298 144 2PZ -0.02981 -0.02077 0.03491 0.01227 0.03878 145 3S -0.01962 -0.02335 0.02828 0.04655 -0.00584 146 3PX 0.00420 -0.02814 -0.01661 -0.01667 0.01257 147 3PY -0.00944 -0.01004 -0.00439 0.00294 -0.02469 148 3PZ -0.01569 -0.03672 0.02508 0.01450 0.02133 149 4XX -0.00046 -0.00143 0.00176 -0.00015 -0.00229 150 4YY 0.00422 0.00003 -0.00966 -0.00141 0.00631 151 4ZZ -0.00201 0.00384 0.00314 0.00244 -0.00209 152 4XY -0.00059 0.00218 0.00170 0.00157 -0.00061 153 4XZ 0.00073 0.00834 -0.00070 0.00444 0.00269 154 4YZ 0.00237 0.00040 -0.00740 -0.00052 0.00460 155 13 C 1S 0.00488 0.00701 -0.00338 -0.00234 0.01248 156 2S -0.00822 -0.01812 0.00651 0.00174 -0.02236 157 2PX 0.00885 0.02339 -0.01768 0.00415 0.06964 158 2PY -0.00886 0.00960 -0.01110 0.02805 -0.01786 159 2PZ -0.00850 -0.02133 0.01545 -0.00446 -0.03532 160 3S -0.02380 -0.03195 0.02459 0.01169 -0.05642 161 3PX 0.00666 0.00826 -0.02101 0.00361 0.03816 162 3PY -0.00794 0.02327 -0.00675 0.02893 -0.01494 163 3PZ -0.00421 -0.00671 0.00989 -0.00123 -0.01627 164 4XX -0.00014 0.00125 0.00142 0.00014 -0.00087 165 4YY 0.00032 -0.00210 -0.00189 -0.00001 0.00088 166 4ZZ 0.00008 0.00036 0.00085 -0.00041 0.00216 167 4XY 0.00068 -0.00066 -0.00031 -0.00102 -0.00154 168 4XZ 0.00060 0.00105 -0.00122 0.00071 0.00247 169 4YZ -0.00067 -0.00010 -0.00100 0.00102 -0.00070 170 14 H 1S -0.00304 -0.03514 -0.00228 -0.01180 -0.01728 171 2S -0.00331 -0.02806 0.00225 -0.00878 -0.01791 172 15 H 1S -0.02412 -0.00318 -0.03566 0.02587 -0.05311 173 2S -0.02431 0.00516 -0.07156 0.04317 -0.04920 174 16 H 1S 0.01861 0.00226 -0.03517 -0.00159 0.05301 175 2S 0.02565 -0.00237 -0.06907 -0.01110 0.05812 176 17 H 1S 0.00042 -0.00059 -0.00279 -0.00086 0.01454 177 2S 0.00020 0.00571 -0.00475 0.00528 0.02243 178 18 H 1S -0.02532 0.00578 0.04280 -0.02159 -0.06095 179 2S -0.02491 0.02261 0.08390 -0.04711 -0.06666 180 19 H 1S 0.11399 -0.11465 0.13279 0.19839 0.11578 181 2S 0.02633 -0.10651 0.11780 0.18448 0.05406 182 20 H 1S -0.00037 -0.01574 -0.00209 -0.00770 0.01334 183 2S -0.00234 -0.04508 -0.01332 -0.01190 0.01741 184 21 H 1S 0.00450 0.02321 0.00431 0.00548 0.00828 185 2S 0.01155 0.03416 0.00320 -0.00535 0.00977 186 22 H 1S 0.00114 0.00865 0.00113 0.00058 0.02435 187 2S 0.00203 0.03326 0.00638 0.01035 0.02282 188 23 H 1S 0.01867 0.02627 0.01468 -0.01847 0.02424 189 2S 0.02695 0.07037 0.02197 -0.02826 0.02857 116 117 118 119 120 116 3PX 0.15162 117 3PY 0.01690 0.05597 118 3PZ 0.04904 0.01027 0.06051 119 4XX 0.00108 0.00054 0.00025 0.00073 120 4YY 0.00106 -0.00293 0.00081 0.00010 0.00109 121 4ZZ -0.00318 0.00274 -0.00107 0.00023 -0.00051 122 4XY -0.00137 0.00037 -0.00252 0.00014 0.00010 123 4XZ -0.00143 -0.00264 -0.00247 0.00008 0.00031 124 4YZ -0.00390 -0.00027 0.00193 0.00002 -0.00004 125 11 C 1S -0.00217 0.01333 0.00197 0.00236 -0.00668 126 2S 0.00460 -0.04230 -0.01027 -0.00503 0.01180 127 2PX 0.12756 -0.00837 0.03830 -0.00159 -0.00004 128 2PY -0.00999 -0.09268 0.01935 -0.00702 0.00554 129 2PZ 0.05020 -0.00244 0.05851 0.00056 -0.00113 130 3S 0.02714 -0.01997 -0.00118 -0.00380 0.01117 131 3PX 0.09098 -0.00032 0.03523 -0.00110 -0.00074 132 3PY 0.00032 -0.01909 0.01040 -0.00168 0.00257 133 3PZ 0.03522 -0.01040 0.02965 0.00011 0.00073 134 4XX -0.00110 0.00168 0.00011 0.00030 -0.00042 135 4YY -0.00074 -0.00257 0.00073 -0.00042 -0.00017 136 4ZZ 0.00085 0.00467 0.00049 0.00033 -0.00011 137 4XY 0.00852 0.00160 0.00276 0.00008 0.00011 138 4XZ 0.00082 -0.00085 0.00068 0.00001 -0.00015 139 4YZ 0.00244 -0.00017 0.00293 0.00011 0.00006 140 12 C 1S -0.00124 -0.00434 0.00895 -0.00016 -0.00103 141 2S -0.00649 0.01404 -0.00691 0.00034 0.00209 142 2PX -0.03469 -0.00948 -0.00892 -0.00095 -0.00249 143 2PY 0.00043 0.04722 -0.00378 0.00029 0.00427 144 2PZ -0.00003 -0.01130 -0.04335 -0.00112 0.00238 145 3S 0.00009 0.01312 0.00603 0.00077 0.00178 146 3PX -0.02683 -0.01741 -0.01416 -0.00137 -0.00127 147 3PY -0.00115 0.00855 -0.00183 0.00004 0.00121 148 3PZ -0.01875 -0.00884 -0.02251 -0.00031 -0.00035 149 4XX -0.00076 0.00196 0.00045 0.00012 -0.00011 150 4YY -0.00054 -0.00491 0.00001 -0.00018 -0.00005 151 4ZZ 0.00303 0.00129 0.00089 0.00000 0.00017 152 4XY 0.00109 0.00023 0.00111 0.00007 -0.00010 153 4XZ 0.00654 -0.00044 0.00323 -0.00005 -0.00011 154 4YZ 0.00034 -0.00278 -0.00180 -0.00020 0.00035 155 13 C 1S 0.00588 -0.00317 -0.00123 -0.00038 -0.00018 156 2S -0.01418 0.00523 0.00108 0.00064 0.00035 157 2PX 0.03362 -0.01420 -0.01597 -0.00049 0.00026 158 2PY 0.01177 -0.00792 0.01682 -0.00010 0.00182 159 2PZ -0.01573 0.02163 -0.00136 0.00080 -0.00075 160 3S -0.02649 0.02061 0.00191 0.00192 0.00215 161 3PX 0.01490 -0.01106 -0.00911 -0.00037 0.00049 162 3PY 0.02085 0.00081 0.01718 -0.00003 0.00219 163 3PZ -0.00657 0.01148 -0.00086 0.00042 -0.00025 164 4XX 0.00170 0.00214 0.00058 0.00006 0.00001 165 4YY -0.00174 -0.00177 -0.00001 0.00000 -0.00009 166 4ZZ -0.00007 -0.00069 -0.00135 -0.00008 0.00003 167 4XY -0.00141 0.00023 0.00084 -0.00004 0.00007 168 4XZ 0.00138 -0.00079 0.00025 0.00001 -0.00005 169 4YZ -0.00015 -0.00128 0.00051 0.00007 -0.00002 170 14 H 1S -0.03146 -0.00172 0.00129 0.00027 -0.00011 171 2S -0.02118 0.00007 0.00603 -0.00046 -0.00014 172 15 H 1S 0.00106 -0.00118 0.01394 -0.00060 0.00793 173 2S 0.00730 -0.00799 0.01956 -0.00026 0.00859 174 16 H 1S -0.00004 -0.03213 0.00200 -0.00044 -0.00130 175 2S -0.00484 -0.04573 -0.00257 -0.00116 -0.00118 176 17 H 1S -0.00265 -0.01179 -0.00440 -0.00018 0.00010 177 2S 0.00203 -0.01605 -0.00482 -0.00044 -0.00012 178 18 H 1S -0.00055 0.02087 0.00388 0.00091 0.00186 179 2S 0.00458 0.03651 0.00402 0.00158 -0.00142 180 19 H 1S -0.04011 0.03897 0.05656 -0.00180 -0.00369 181 2S -0.03439 0.02733 0.04067 0.00104 -0.00319 182 20 H 1S -0.01326 -0.00866 -0.00929 -0.00039 -0.00036 183 2S -0.03323 -0.01743 -0.01865 -0.00061 -0.00045 184 21 H 1S 0.01881 0.01310 0.00261 0.00069 0.00042 185 2S 0.02116 0.01616 -0.00041 0.00070 0.00074 186 22 H 1S 0.01615 0.00459 -0.00855 0.00035 -0.00027 187 2S 0.03612 0.00886 0.00295 0.00026 -0.00052 188 23 H 1S 0.01830 0.02400 -0.00800 -0.00105 0.00028 189 2S 0.04465 0.03128 -0.00484 -0.00112 0.00047 121 122 123 124 125 121 4ZZ 0.00107 122 4XY -0.00022 0.00080 123 4XZ -0.00016 0.00004 0.00070 124 4YZ 0.00009 -0.00037 -0.00036 0.00133 125 11 C 1S 0.00304 -0.00007 -0.00048 0.00018 2.05295 126 2S -0.00672 0.00011 0.00127 0.00044 -0.06159 127 2PX 0.00028 -0.01358 0.00060 0.00002 -0.00049 128 2PY -0.01087 0.00045 0.00228 0.00157 0.00058 129 2PZ -0.00004 0.00026 0.00061 -0.01298 -0.00130 130 3S -0.00814 0.00187 0.00257 -0.00441 -0.16162 131 3PX 0.00085 -0.00852 0.00082 -0.00244 0.00325 132 3PY -0.00467 0.00160 0.00085 -0.00017 0.00170 133 3PZ 0.00049 -0.00276 0.00068 -0.00293 -0.00709 134 4XX 0.00033 -0.00008 0.00001 -0.00011 -0.01249 135 4YY -0.00011 -0.00011 -0.00015 -0.00006 -0.01692 136 4ZZ 0.00032 0.00027 -0.00006 0.00004 -0.01742 137 4XY -0.00027 0.00030 -0.00010 -0.00051 -0.00128 138 4XZ -0.00006 0.00010 0.00002 0.00022 0.00374 139 4YZ -0.00004 -0.00051 -0.00022 0.00087 0.00184 140 12 C 1S 0.00004 0.00036 0.00025 -0.00202 0.01798 141 2S -0.00018 -0.00082 -0.00047 0.00425 -0.03364 142 2PX 0.00180 -0.00704 0.00157 -0.00516 0.01867 143 2PY -0.00073 0.00033 -0.00064 0.00608 -0.03760 144 2PZ 0.00265 -0.00783 -0.00025 0.00550 -0.06770 145 3S 0.00033 -0.00039 -0.00106 0.00700 -0.01034 146 3PX 0.00175 -0.00546 0.00189 -0.00258 0.00025 147 3PY 0.00037 0.00068 -0.00029 0.00331 -0.01004 148 3PZ 0.00244 -0.00502 -0.00034 0.00233 -0.01403 149 4XX 0.00001 0.00034 -0.00002 -0.00012 0.00248 150 4YY -0.00023 0.00002 0.00011 -0.00015 0.00155 151 4ZZ 0.00009 -0.00028 0.00002 -0.00014 -0.00420 152 4XY 0.00001 -0.00017 -0.00005 -0.00020 0.00156 153 4XZ 0.00004 -0.00040 0.00006 -0.00012 0.00213 154 4YZ -0.00029 -0.00014 0.00005 0.00026 -0.00421 155 13 C 1S 0.00013 -0.00024 0.00007 0.00013 -0.00305 156 2S -0.00028 0.00063 -0.00011 -0.00062 0.00636 157 2PX -0.00024 0.00068 -0.00010 0.00126 -0.00777 158 2PY -0.00127 -0.00109 0.00049 -0.00002 -0.00155 159 2PZ 0.00006 0.00085 -0.00046 -0.00076 0.01196 160 3S -0.00218 0.00313 -0.00074 -0.00090 0.00750 161 3PX -0.00051 0.00052 -0.00013 0.00146 -0.00543 162 3PY -0.00157 -0.00088 0.00068 0.00000 -0.00353 163 3PZ -0.00027 0.00014 -0.00024 -0.00076 0.00712 164 4XX -0.00004 0.00036 -0.00004 0.00012 0.00035 165 4YY 0.00002 -0.00003 0.00000 -0.00009 0.00060 166 4ZZ 0.00008 -0.00036 0.00002 0.00009 -0.00191 167 4XY -0.00015 -0.00005 0.00017 -0.00022 0.00038 168 4XZ 0.00000 0.00013 0.00000 -0.00008 0.00061 169 4YZ 0.00008 0.00005 -0.00012 0.00017 -0.00035 170 14 H 1S 0.00012 -0.00102 0.00165 -0.00019 -0.00102 171 2S 0.00121 -0.00241 0.00261 -0.00062 -0.00141 172 15 H 1S -0.00349 0.00137 0.00270 -0.00524 -0.00846 173 2S -0.00615 0.00141 0.00334 -0.00307 -0.01192 174 16 H 1S -0.00064 0.00023 0.00039 -0.00182 0.01176 175 2S -0.00078 -0.00037 0.00097 -0.00228 0.01270 176 17 H 1S 0.00058 -0.00104 -0.00002 0.00066 -0.00783 177 2S 0.00103 -0.00296 0.00001 0.00108 -0.01119 178 18 H 1S 0.00082 0.00441 0.00000 -0.00763 -0.06072 179 2S 0.00207 0.00466 -0.00043 -0.00811 -0.01370 180 19 H 1S 0.00495 -0.00646 -0.00807 0.01184 0.01244 181 2S 0.00544 -0.00613 -0.00591 0.01139 0.01478 182 20 H 1S 0.00072 -0.00146 0.00027 -0.00024 -0.00134 183 2S 0.00125 -0.00248 0.00080 0.00035 -0.00290 184 21 H 1S -0.00093 0.00115 -0.00101 0.00019 -0.00059 185 2S -0.00247 0.00310 -0.00160 -0.00007 -0.00095 186 22 H 1S 0.00003 0.00188 -0.00066 0.00074 0.00180 187 2S 0.00047 0.00176 -0.00072 0.00086 0.00193 188 23 H 1S -0.00148 0.00073 0.00071 -0.00061 -0.00060 189 2S -0.00273 0.00154 0.00032 -0.00189 -0.00114 126 127 128 129 130 126 2S 0.32502 127 2PX 0.00181 0.36340 128 2PY 0.00024 -0.00151 0.41334 129 2PZ -0.00659 -0.02986 -0.00094 0.39763 130 3S 0.24438 -0.00226 0.01210 0.04595 0.24263 131 3PX -0.00817 0.22329 -0.00819 0.04473 0.00218 132 3PY -0.01286 -0.02256 0.13591 0.00026 0.00678 133 3PZ 0.02650 0.04744 -0.01026 0.12398 0.02020 134 4XX -0.01250 0.00082 -0.00324 0.00346 -0.00820 135 4YY -0.00306 0.00075 0.01254 0.00403 -0.00263 136 4ZZ -0.00227 -0.00578 -0.01285 -0.00211 -0.00056 137 4XY 0.00234 -0.00055 -0.00143 0.00882 0.00482 138 4XZ -0.00798 -0.00169 0.00794 -0.00536 -0.00661 139 4YZ -0.00294 0.00999 0.00055 -0.01344 -0.00580 140 12 C 1S -0.03645 -0.01665 0.03641 0.07116 0.01277 141 2S 0.06376 0.03505 -0.07685 -0.14283 0.01321 142 2PX -0.04190 0.13626 0.02538 0.13701 -0.01367 143 2PY 0.07472 0.00579 -0.04824 -0.14642 0.08601 144 2PZ 0.14077 0.17345 -0.15369 -0.16936 0.06539 145 3S 0.03864 0.01035 -0.05253 -0.16316 -0.02935 146 3PX -0.00332 0.10265 0.00915 0.06064 -0.00061 147 3PY 0.02694 -0.01647 -0.00378 -0.06381 0.01338 148 3PZ 0.03782 0.09179 -0.06934 -0.04826 0.00583 149 4XX -0.00538 -0.00891 0.00235 0.00596 -0.00138 150 4YY -0.00326 -0.00029 0.01207 0.00177 -0.00533 151 4ZZ 0.00722 0.00639 -0.00851 0.00443 0.00809 152 4XY -0.00308 0.00407 -0.00039 0.00526 -0.00240 153 4XZ -0.00392 0.01036 0.00293 0.00377 -0.00251 154 4YZ 0.00841 0.00519 0.00337 -0.00905 0.00507 155 13 C 1S 0.00575 0.00984 -0.00204 -0.00884 0.00498 156 2S -0.01554 -0.02420 0.00661 0.02326 -0.00999 157 2PX 0.02085 -0.00550 -0.00339 -0.04205 -0.01023 158 2PY 0.00401 0.00748 0.00339 -0.00450 -0.01175 159 2PZ -0.03063 -0.02622 0.01197 0.03202 -0.03447 160 3S -0.01400 -0.07519 -0.00796 0.02502 0.01484 161 3PX 0.01340 -0.00469 0.01097 -0.04154 -0.00859 162 3PY 0.00822 0.02124 0.00359 -0.01210 0.00718 163 3PZ -0.01495 -0.00469 0.00310 0.02263 -0.00785 164 4XX -0.00105 -0.00701 0.00037 -0.00253 -0.00105 165 4YY -0.00149 -0.00107 0.00165 0.00324 -0.00246 166 4ZZ 0.00375 0.00889 -0.00371 -0.00403 0.00364 167 4XY -0.00100 0.00092 0.00163 0.00299 0.00146 168 4XZ -0.00129 -0.00322 0.00165 0.00343 -0.00118 169 4YZ 0.00111 -0.00104 -0.00042 -0.00226 0.00088 170 14 H 1S 0.00114 0.00865 -0.00113 0.00058 0.02435 171 2S 0.00203 0.03325 -0.00638 0.01035 0.02282 172 15 H 1S 0.01861 0.00227 0.03517 -0.00159 0.05301 173 2S 0.02565 -0.00236 0.06907 -0.01111 0.05812 174 16 H 1S -0.02412 -0.00318 0.03566 0.02586 -0.05311 175 2S -0.02431 0.00517 0.07156 0.04316 -0.04920 176 17 H 1S 0.01867 0.02626 -0.01468 -0.01847 0.02425 177 2S 0.02695 0.07036 -0.02198 -0.02826 0.02857 178 18 H 1S 0.11399 -0.11467 -0.13277 0.19840 0.11578 179 2S 0.02633 -0.10652 -0.11778 0.18449 0.05406 180 19 H 1S -0.02532 0.00577 -0.04280 -0.02159 -0.06095 181 2S -0.02491 0.02260 -0.08390 -0.04710 -0.06666 182 20 H 1S 0.00450 0.02321 -0.00432 0.00548 0.00828 183 2S 0.01156 0.03416 -0.00321 -0.00536 0.00977 184 21 H 1S -0.00037 -0.01573 0.00209 -0.00770 0.01334 185 2S -0.00234 -0.04508 0.01333 -0.01190 0.01742 186 22 H 1S -0.00305 -0.03514 0.00229 -0.01179 -0.01728 187 2S -0.00332 -0.02807 -0.00224 -0.00877 -0.01791 188 23 H 1S 0.00042 -0.00060 0.00279 -0.00086 0.01454 189 2S 0.00020 0.00570 0.00476 0.00527 0.02243 131 132 133 134 135 131 3PX 0.15163 132 3PY -0.01691 0.05597 133 3PZ 0.04904 -0.01028 0.06052 134 4XX 0.00108 -0.00054 0.00025 0.00073 135 4YY 0.00106 0.00293 0.00081 0.00010 0.00109 136 4ZZ -0.00318 -0.00274 -0.00107 0.00023 -0.00051 137 4XY 0.00137 0.00037 0.00252 -0.00014 -0.00010 138 4XZ -0.00143 0.00264 -0.00247 0.00008 0.00031 139 4YZ 0.00390 -0.00027 -0.00193 -0.00002 0.00004 140 12 C 1S 0.00591 0.00757 0.00345 0.00163 0.00121 141 2S -0.00208 -0.01633 -0.02951 -0.00326 -0.00324 142 2PX 0.09326 0.00713 0.04965 0.00643 0.00101 143 2PY -0.01787 0.00800 -0.04735 -0.00212 -0.01298 144 2PZ 0.07453 -0.08463 -0.01065 -0.00394 -0.00340 145 3S -0.01836 -0.00736 -0.02740 -0.00337 -0.00262 146 3PX 0.06813 -0.00811 0.03051 0.00278 0.00162 147 3PY -0.01905 0.00367 -0.01547 -0.00138 -0.00408 148 3PZ 0.04184 -0.04058 0.00379 0.00018 -0.00087 149 4XX -0.00479 0.00224 -0.00014 0.00028 -0.00018 150 4YY -0.00010 0.00298 0.00079 -0.00007 0.00092 151 4ZZ 0.00510 -0.00382 0.00264 -0.00011 -0.00041 152 4XY 0.00298 0.00025 0.00203 0.00022 0.00008 153 4XZ 0.00777 0.00015 0.00296 0.00008 0.00025 154 4YZ 0.00133 -0.00007 -0.00156 -0.00039 0.00012 155 13 C 1S 0.00819 -0.00493 -0.00282 -0.00098 0.00075 156 2S -0.01797 0.00984 0.00389 0.00167 -0.00154 157 2PX -0.01466 -0.01903 0.00187 -0.00169 0.00304 158 2PY 0.00637 0.00542 0.00909 -0.00109 0.00117 159 2PZ -0.02451 0.03375 0.01131 0.00327 -0.00264 160 3S -0.05350 0.01985 -0.01203 0.00211 -0.00428 161 3PX -0.01247 -0.00465 -0.00425 -0.00127 0.00170 162 3PY 0.01460 0.00667 0.00407 -0.00098 -0.00023 163 3PZ -0.00631 0.01510 0.00469 0.00182 -0.00134 164 4XX -0.00469 0.00163 -0.00118 -0.00005 -0.00020 165 4YY -0.00025 0.00015 0.00103 0.00005 0.00035 166 4ZZ 0.00503 -0.00307 -0.00061 -0.00008 -0.00006 167 4XY 0.00170 0.00118 0.00004 0.00004 0.00010 168 4XZ -0.00145 -0.00019 0.00109 0.00001 0.00022 169 4YZ -0.00045 -0.00139 -0.00100 -0.00012 -0.00005 170 14 H 1S 0.01615 -0.00459 -0.00855 0.00034 -0.00027 171 2S 0.03611 -0.00886 0.00295 0.00026 -0.00052 172 15 H 1S -0.00003 0.03213 0.00200 -0.00044 -0.00130 173 2S -0.00483 0.04573 -0.00258 -0.00116 -0.00118 174 16 H 1S 0.00106 0.00118 0.01395 -0.00060 0.00793 175 2S 0.00730 0.00799 0.01956 -0.00026 0.00859 176 17 H 1S 0.01829 -0.02400 -0.00800 -0.00105 0.00028 177 2S 0.04465 -0.03128 -0.00484 -0.00112 0.00047 178 18 H 1S -0.04012 -0.03896 0.05656 -0.00180 -0.00369 179 2S -0.03440 -0.02732 0.04067 0.00104 -0.00320 180 19 H 1S -0.00055 -0.02087 0.00389 0.00091 0.00186 181 2S 0.00457 -0.03651 0.00402 0.00158 -0.00141 182 20 H 1S 0.01881 -0.01310 0.00261 0.00069 0.00042 183 2S 0.02115 -0.01616 -0.00041 0.00069 0.00074 184 21 H 1S -0.01326 0.00866 -0.00929 -0.00039 -0.00036 185 2S -0.03323 0.01743 -0.01865 -0.00061 -0.00045 186 22 H 1S -0.03146 0.00173 0.00129 0.00027 -0.00011 187 2S -0.02119 -0.00006 0.00603 -0.00046 -0.00014 188 23 H 1S -0.00266 0.01179 -0.00440 -0.00018 0.00010 189 2S 0.00202 0.01606 -0.00483 -0.00044 -0.00012 136 137 138 139 140 136 4ZZ 0.00107 137 4XY 0.00022 0.00080 138 4XZ -0.00016 -0.00004 0.00070 139 4YZ -0.00009 -0.00037 0.00036 0.00133 140 12 C 1S -0.00344 0.00174 0.00189 -0.00475 2.05517 141 2S 0.00626 -0.00344 -0.00380 0.00878 -0.05943 142 2PX -0.00537 -0.00468 -0.00862 -0.00518 0.00083 143 2PY 0.00852 0.00069 -0.00418 -0.00229 0.00258 144 2PZ -0.00384 -0.00554 -0.00361 0.00841 -0.00441 145 3S 0.00717 -0.00320 -0.00087 0.01073 -0.20447 146 3PX -0.00463 -0.00401 -0.00450 -0.00186 0.00418 147 3PY 0.00327 0.00028 -0.00020 -0.00055 -0.00975 148 3PZ -0.00351 -0.00417 -0.00251 0.00324 0.00874 149 4XX 0.00016 0.00023 0.00015 -0.00055 -0.01219 150 4YY -0.00064 -0.00014 0.00047 0.00035 -0.01817 151 4ZZ 0.00009 0.00024 -0.00039 -0.00029 -0.01332 152 4XY -0.00007 0.00000 -0.00021 0.00002 -0.00134 153 4XZ -0.00026 0.00021 0.00031 0.00030 0.00254 154 4YZ -0.00036 -0.00020 0.00003 0.00041 -0.00138 155 13 C 1S -0.00098 0.00016 0.00102 0.00091 0.01250 156 2S 0.00151 -0.00019 -0.00218 -0.00193 -0.02433 157 2PX -0.00433 0.00107 0.00557 0.00337 0.05305 158 2PY -0.00113 0.00139 0.00178 0.00224 0.02379 159 2PZ 0.00325 -0.00069 -0.00449 -0.00243 -0.03923 160 3S 0.00294 0.00065 -0.00315 -0.00360 0.00929 161 3PX -0.00205 0.00010 0.00319 0.00271 0.00931 162 3PY 0.00019 0.00123 0.00096 0.00219 0.00488 163 3PZ 0.00089 -0.00027 -0.00235 -0.00141 -0.00594 164 4XX 0.00045 0.00022 0.00019 -0.00001 -0.00213 165 4YY -0.00027 -0.00008 0.00009 0.00004 0.00069 166 4ZZ -0.00024 -0.00024 -0.00016 0.00019 -0.00060 167 4XY 0.00004 -0.00007 -0.00014 -0.00004 -0.00337 168 4XZ -0.00019 0.00017 0.00031 -0.00009 0.00443 169 4YZ -0.00001 0.00005 0.00016 0.00002 0.00256 170 14 H 1S 0.00003 -0.00188 -0.00066 -0.00074 -0.00204 171 2S 0.00047 -0.00176 -0.00072 -0.00086 -0.00284 172 15 H 1S -0.00064 -0.00023 0.00039 0.00182 -0.00246 173 2S -0.00078 0.00037 0.00097 0.00228 -0.00333 174 16 H 1S -0.00349 -0.00137 0.00270 0.00523 -0.05970 175 2S -0.00615 -0.00141 0.00334 0.00306 -0.01326 176 17 H 1S -0.00148 -0.00073 0.00071 0.00061 0.00832 177 2S -0.00273 -0.00153 0.00032 0.00189 0.01288 178 18 H 1S 0.00495 0.00646 -0.00807 -0.01184 0.01297 179 2S 0.00544 0.00613 -0.00591 -0.01139 0.01894 180 19 H 1S 0.00082 -0.00441 0.00000 0.00763 -0.00731 181 2S 0.00207 -0.00466 -0.00043 0.00811 -0.01235 182 20 H 1S -0.00093 -0.00115 -0.00101 -0.00019 0.00680 183 2S -0.00247 -0.00310 -0.00160 0.00007 0.00742 184 21 H 1S 0.00072 0.00146 0.00027 0.00024 -0.00262 185 2S 0.00125 0.00248 0.00080 -0.00035 -0.00401 186 22 H 1S 0.00012 0.00102 0.00165 0.00018 0.00792 187 2S 0.00121 0.00241 0.00261 0.00062 0.01211 188 23 H 1S 0.00058 0.00104 -0.00002 -0.00066 -0.00400 189 2S 0.00103 0.00296 0.00001 -0.00108 -0.00548 141 142 143 144 145 141 2S 0.32316 142 2PX 0.00632 0.35994 143 2PY 0.00129 0.01404 0.40872 144 2PZ 0.01067 -0.03381 0.02220 0.38740 145 3S 0.29256 -0.05713 0.00199 -0.00928 0.31796 146 3PX -0.00218 0.18731 -0.02393 0.03752 -0.03830 147 3PY -0.00723 -0.02975 0.13856 0.00260 0.01288 148 3PZ -0.01517 0.04672 -0.00758 0.17823 -0.03448 149 4XX -0.01140 0.00060 0.00677 -0.00935 -0.00907 150 4YY 0.00144 -0.00402 -0.02139 -0.00294 0.00397 151 4ZZ -0.00799 0.00182 0.00895 0.00877 -0.00871 152 4XY 0.00303 0.00845 -0.00337 -0.00298 0.00148 153 4XZ -0.00564 -0.00236 -0.00557 0.00254 -0.00417 154 4YZ 0.00309 -0.00335 -0.00092 0.01143 0.00280 155 13 C 1S -0.02354 -0.04269 -0.02955 0.03883 0.00126 156 2S 0.03980 0.08674 0.05425 -0.07986 0.01335 157 2PX -0.11362 -0.14649 -0.10208 0.15099 -0.07879 158 2PY -0.05003 -0.09917 -0.03149 0.05992 -0.02984 159 2PZ 0.07930 0.13829 0.06939 -0.09250 0.08440 160 3S 0.01814 0.08633 0.11297 -0.09941 -0.01830 161 3PX -0.03452 -0.08053 -0.05040 0.07009 -0.01306 162 3PY -0.00854 -0.05485 0.00411 0.02521 0.00187 163 3PZ 0.02439 0.07525 0.03299 -0.03481 0.01828 164 4XX 0.00319 -0.00624 0.00425 -0.00682 0.00596 165 4YY -0.00219 -0.00193 -0.01004 0.00170 -0.00174 166 4ZZ 0.00058 0.00417 0.00135 0.01000 -0.00250 167 4XY 0.00623 0.00484 -0.00287 -0.00612 0.00432 168 4XZ -0.00883 -0.00639 -0.00589 0.00119 -0.00706 169 4YZ -0.00459 -0.00613 0.00226 0.00224 -0.00449 170 14 H 1S 0.00888 0.02411 0.00485 -0.00174 -0.00848 171 2S 0.00871 0.03117 0.01346 -0.00252 -0.00444 172 15 H 1S 0.00741 -0.00510 0.00904 -0.00794 0.00618 173 2S 0.01314 -0.01570 0.02516 -0.02842 0.01622 174 16 H 1S 0.11309 -0.03702 -0.26254 -0.02389 0.11352 175 2S 0.02695 -0.02516 -0.24075 -0.00307 0.03021 176 17 H 1S -0.01858 -0.01157 -0.00244 0.03483 -0.04269 177 2S -0.02369 -0.00279 -0.01109 0.08424 -0.04929 178 18 H 1S -0.02822 0.01429 -0.00410 -0.04329 -0.05143 179 2S -0.03426 0.03410 0.00001 -0.09303 -0.05498 180 19 H 1S 0.01725 -0.00228 0.01458 0.03408 0.03848 181 2S 0.02531 -0.00661 0.03006 0.07007 0.04647 182 20 H 1S -0.01583 0.01705 0.00024 0.02380 -0.03264 183 2S -0.01333 0.04584 -0.01008 0.05282 -0.03942 184 21 H 1S 0.00593 -0.02055 0.01059 -0.01598 0.01055 185 2S 0.00650 -0.03689 0.01931 -0.04085 0.01274 186 22 H 1S -0.02369 -0.02677 -0.00441 0.00952 -0.00774 187 2S -0.03000 -0.06962 -0.00603 0.00574 0.00112 188 23 H 1S 0.01064 0.00788 0.01044 -0.01463 0.01525 189 2S 0.01187 0.00427 0.02107 -0.02893 0.01539 146 147 148 149 150 146 3PX 0.11479 147 3PY -0.02645 0.06072 148 3PZ 0.05048 -0.00950 0.10190 149 4XX -0.00211 0.00270 -0.00364 0.00135 150 4YY -0.00050 -0.00646 -0.00111 -0.00047 0.00180 151 4ZZ 0.00204 0.00220 0.00397 0.00016 -0.00075 152 4XY 0.00372 -0.00225 0.00024 -0.00013 0.00021 153 4XZ 0.00028 -0.00184 0.00075 -0.00008 0.00035 154 4YZ 0.00021 -0.00009 0.00411 -0.00041 0.00018 155 13 C 1S -0.00288 -0.00512 0.00424 -0.00301 0.00152 156 2S 0.01513 0.01521 -0.01546 0.00484 -0.00336 157 2PX -0.05757 -0.01086 0.05667 0.00690 0.00295 158 2PY -0.04475 -0.00973 0.02603 -0.00490 0.00942 159 2PZ 0.04040 0.01904 -0.02851 0.00706 -0.00237 160 3S 0.00016 0.02643 -0.02205 0.00736 -0.00711 161 3PX -0.03326 -0.00301 0.02351 0.00270 0.00232 162 3PY -0.02701 -0.00011 0.00422 -0.00269 0.00354 163 3PZ 0.02579 0.00351 -0.00628 0.00352 -0.00166 164 4XX -0.00533 0.00288 -0.00521 0.00069 -0.00031 165 4YY 0.00023 -0.00372 0.00150 -0.00037 0.00085 166 4ZZ 0.00431 -0.00064 0.00519 -0.00047 -0.00037 167 4XY 0.00260 -0.00260 -0.00307 -0.00041 0.00026 168 4XZ -0.00300 -0.00083 0.00034 0.00046 0.00015 169 4YZ -0.00275 0.00152 0.00026 -0.00011 -0.00014 170 14 H 1S 0.02236 -0.01112 -0.01169 -0.00044 -0.00103 171 2S 0.02869 -0.00360 -0.01172 -0.00081 -0.00204 172 15 H 1S -0.00750 -0.00885 -0.00741 0.00003 0.00078 173 2S -0.01711 -0.00179 -0.02122 0.00000 0.00151 174 16 H 1S -0.00301 -0.08677 -0.01221 -0.00838 0.01634 175 2S 0.00732 -0.07560 0.00633 -0.00615 0.01547 176 17 H 1S 0.00429 -0.00251 0.01824 -0.00255 -0.00269 177 2S 0.02140 -0.00952 0.04037 -0.00468 -0.00208 178 18 H 1S -0.00239 -0.00751 -0.02122 0.00322 -0.00541 179 2S -0.00048 -0.00842 -0.03909 0.00475 -0.00514 180 19 H 1S -0.00273 0.00555 0.02945 -0.00002 -0.00252 181 2S -0.00108 0.01424 0.04529 -0.00089 -0.00366 182 20 H 1S 0.02261 -0.01164 0.00882 0.00020 -0.00172 183 2S 0.04219 -0.01807 0.03070 -0.00136 -0.00082 184 21 H 1S -0.02226 -0.00118 -0.01499 0.00075 -0.00032 185 2S -0.03699 0.00149 -0.03039 0.00213 -0.00059 186 22 H 1S -0.02681 0.01402 0.00318 0.00908 -0.00247 187 2S -0.04479 0.01816 -0.00989 0.00752 -0.00184 188 23 H 1S 0.00230 -0.00399 -0.00945 0.00158 -0.00149 189 2S -0.00670 -0.00029 -0.02041 0.00254 -0.00246 151 152 153 154 155 151 4ZZ 0.00133 152 4XY -0.00018 0.00048 153 4XZ 0.00008 0.00000 0.00093 154 4YZ 0.00004 -0.00023 0.00006 0.00070 155 13 C 1S -0.00045 -0.00269 0.00424 0.00254 2.05115 156 2S -0.00022 0.00520 -0.00790 -0.00490 -0.05361 157 2PX -0.00145 -0.00478 0.00515 0.00639 -0.00133 158 2PY -0.00199 0.00389 0.00539 -0.00200 0.00127 159 2PZ -0.01052 0.00544 -0.00062 -0.00306 0.00062 160 3S 0.00066 0.00478 -0.01018 -0.00601 -0.19024 161 3PX -0.00185 -0.00237 0.00209 0.00362 0.00149 162 3PY -0.00038 0.00166 0.00317 -0.00065 -0.00041 163 3PZ -0.00397 0.00262 0.00003 -0.00136 0.00095 164 4XX -0.00048 -0.00024 0.00000 -0.00003 -0.01674 165 4YY -0.00031 0.00021 0.00028 -0.00005 -0.01539 166 4ZZ 0.00078 -0.00019 -0.00015 0.00036 -0.01741 167 4XY -0.00010 0.00020 -0.00005 -0.00015 0.00110 168 4XZ 0.00002 -0.00020 0.00022 0.00004 -0.00077 169 4YZ 0.00047 -0.00025 -0.00008 0.00003 -0.00087 170 14 H 1S 0.00158 -0.00091 0.00023 0.00040 0.00852 171 2S 0.00284 -0.00120 0.00120 0.00008 0.01135 172 15 H 1S -0.00025 0.00060 0.00019 0.00046 -0.00751 173 2S -0.00121 0.00074 0.00014 0.00050 -0.00960 174 16 H 1S -0.00970 0.00294 0.00195 0.00193 0.01151 175 2S -0.00749 0.00221 0.00327 0.00199 0.01434 176 17 H 1S 0.00791 -0.00211 -0.00375 0.00098 -0.05206 177 2S 0.00849 -0.00253 -0.00082 0.00283 -0.00589 178 18 H 1S 0.00600 0.00051 -0.00386 -0.00430 -0.00688 179 2S 0.00363 0.00147 -0.00294 -0.00652 -0.00893 180 19 H 1S 0.00058 0.00017 0.00004 -0.00108 -0.00066 181 2S 0.00156 -0.00008 -0.00012 -0.00044 0.00020 182 20 H 1S 0.00265 0.00062 0.00335 0.00055 0.00473 183 2S 0.00290 0.00087 0.00164 0.00155 0.00063 184 21 H 1S -0.00040 0.00020 -0.00072 0.00014 -0.00066 185 2S -0.00141 -0.00002 -0.00160 -0.00009 -0.00224 186 22 H 1S -0.00320 -0.00111 -0.00094 0.00127 -0.05153 187 2S -0.00276 -0.00255 0.00191 0.00142 -0.00653 188 23 H 1S -0.00042 -0.00087 0.00004 0.00047 0.00779 189 2S -0.00047 -0.00078 0.00028 0.00048 0.00888 156 157 158 159 160 156 2S 0.30652 157 2PX 0.00037 0.39666 158 2PY 0.00120 -0.00231 0.38323 159 2PZ 0.00120 0.00649 0.00316 0.39949 160 3S 0.28651 -0.03195 0.00217 0.02233 0.32373 161 3PX 0.00353 0.18779 -0.00202 0.00483 -0.01637 162 3PY -0.00368 -0.00914 0.17346 -0.00027 0.00063 163 3PZ -0.00435 -0.00084 0.00158 0.17746 0.01082 164 4XX -0.00252 0.00968 -0.00854 0.01360 -0.00064 165 4YY -0.00534 -0.00101 0.01551 0.00045 -0.00522 166 4ZZ -0.00107 -0.00428 -0.01054 -0.01669 -0.00056 167 4XY -0.00207 -0.01297 0.00023 -0.00087 -0.00178 168 4XZ 0.00193 0.01517 -0.00018 -0.00315 0.00069 169 4YZ 0.00158 -0.00097 -0.00024 -0.01424 0.00149 170 14 H 1S -0.02103 -0.02096 -0.02620 -0.01110 -0.03283 171 2S -0.02444 -0.02963 -0.05048 -0.02454 -0.04053 172 15 H 1S 0.01490 -0.00383 0.03613 0.00231 0.04961 173 2S 0.01944 -0.01758 0.05991 0.01230 0.05419 174 16 H 1S -0.02257 0.02741 0.03143 -0.01830 -0.06953 175 2S -0.02536 0.05564 0.05921 -0.03455 -0.06724 176 17 H 1S 0.10034 -0.02444 -0.08975 -0.25005 0.08369 177 2S 0.02010 -0.02787 -0.07903 -0.23139 0.00272 178 18 H 1S 0.01532 -0.02585 -0.01079 0.02148 0.03826 179 2S 0.02092 -0.04973 -0.01658 0.04421 0.04554 180 19 H 1S 0.00088 -0.00228 0.00122 0.00113 0.00360 181 2S -0.00143 0.00432 0.00128 -0.00463 -0.00100 182 20 H 1S -0.01028 0.01448 0.00276 0.00624 -0.02356 183 2S -0.00562 0.00183 -0.00414 -0.01446 -0.01601 184 21 H 1S 0.00220 -0.00079 -0.00164 0.00356 0.00825 185 2S 0.00626 -0.00144 -0.00416 0.01261 0.02064 186 22 H 1S 0.10010 0.23312 -0.08012 0.09899 0.08407 187 2S 0.02099 0.21096 -0.06616 0.08881 0.00465 188 23 H 1S -0.01968 0.00477 -0.02939 0.02209 -0.02395 189 2S -0.01988 0.01569 -0.05577 0.03788 -0.01486 161 162 163 164 165 161 3PX 0.09297 162 3PY -0.00427 0.08647 163 3PZ -0.00154 -0.00038 0.08271 164 4XX 0.00504 -0.00320 0.00536 0.00153 165 4YY -0.00065 0.00595 0.00045 -0.00038 0.00127 166 4ZZ -0.00222 -0.00452 -0.00689 -0.00058 -0.00033 167 4XY -0.00630 0.00086 -0.00023 -0.00036 0.00020 168 4XZ 0.00694 -0.00062 -0.00155 0.00030 -0.00004 169 4YZ -0.00056 -0.00015 -0.00661 -0.00044 -0.00014 170 14 H 1S -0.01852 -0.01113 -0.00304 -0.00127 0.00262 171 2S -0.02196 -0.01664 -0.01157 -0.00072 -0.00057 172 15 H 1S -0.00016 0.03677 0.00310 -0.00025 -0.00015 173 2S -0.00510 0.04907 0.00669 0.00000 0.00024 174 16 H 1S 0.02406 0.00881 -0.01575 -0.00125 0.00663 175 2S 0.03288 0.01660 -0.01998 -0.00309 0.00729 176 17 H 1S -0.01209 -0.04106 -0.11150 -0.00846 -0.00538 177 2S -0.01552 -0.03526 -0.09960 -0.00909 -0.00363 178 18 H 1S -0.02539 -0.01218 0.01192 0.00078 0.00002 179 2S -0.03707 -0.01471 0.02299 0.00153 -0.00021 180 19 H 1S -0.00132 -0.00027 0.00003 -0.00007 -0.00009 181 2S 0.00278 -0.00077 -0.00365 -0.00046 -0.00041 182 20 H 1S 0.00425 0.00589 0.01183 -0.00021 0.00006 183 2S -0.00306 -0.00169 0.00291 -0.00285 0.00052 184 21 H 1S 0.00195 -0.00038 0.00389 0.00136 -0.00062 185 2S 0.00358 -0.00126 0.00845 0.00241 -0.00078 186 22 H 1S 0.11313 -0.04157 0.03867 0.01137 -0.00571 187 2S 0.10196 -0.03101 0.03306 0.01196 -0.00453 188 23 H 1S 0.00125 -0.01644 0.01655 0.00176 0.00198 189 2S 0.00735 -0.02244 0.02272 0.00410 -0.00145 166 167 168 169 170 166 4ZZ 0.00155 167 4XY 0.00014 0.00088 168 4XZ -0.00018 -0.00052 0.00075 169 4YZ 0.00057 -0.00002 0.00012 0.00093 170 14 H 1S 0.00140 0.00739 -0.00125 0.00335 0.21404 171 2S 0.00307 0.00693 -0.00134 0.00364 0.17436 172 15 H 1S -0.00080 0.00173 -0.00023 -0.00101 -0.00886 173 2S -0.00220 0.00267 -0.00082 -0.00140 -0.00449 174 16 H 1S -0.00218 0.00399 0.00081 -0.00280 -0.00591 175 2S -0.00200 0.00168 0.00266 -0.00136 -0.01372 176 17 H 1S 0.01400 0.00040 0.00149 0.01017 0.01647 177 2S 0.01434 0.00121 0.00022 0.00936 0.03362 178 18 H 1S -0.00214 0.00057 0.00086 -0.00056 -0.00043 179 2S -0.00335 0.00143 0.00014 -0.00137 0.00117 180 19 H 1S 0.00074 -0.00095 -0.00032 0.00057 0.00058 181 2S 0.00170 -0.00211 -0.00053 0.00147 -0.00370 182 20 H 1S 0.00055 -0.00055 0.00099 -0.00022 0.00313 183 2S 0.00287 -0.00005 0.00005 0.00053 0.01017 184 21 H 1S -0.00044 0.00035 0.00006 0.00025 0.00413 185 2S -0.00158 -0.00002 0.00012 -0.00043 -0.01030 186 22 H 1S -0.00523 -0.00927 0.00901 -0.00337 -0.03163 187 2S -0.00596 -0.00842 0.00806 -0.00346 -0.03405 188 23 H 1S -0.00106 -0.00105 -0.00032 -0.00799 -0.02492 189 2S -0.00102 -0.00161 0.00009 -0.00790 -0.05567 171 172 173 174 175 171 2S 0.16534 172 15 H 1S -0.00643 0.21686 173 2S -0.00408 0.17350 0.16206 174 16 H 1S -0.01303 0.00169 -0.00081 0.21686 175 2S -0.01918 -0.00081 -0.00314 0.17350 0.16206 176 17 H 1S 0.02911 -0.00678 -0.01828 -0.01340 -0.00888 177 2S 0.04537 -0.01312 -0.02669 -0.01172 -0.00381 178 18 H 1S 0.00039 -0.00981 -0.01990 -0.02240 -0.02783 179 2S 0.00182 -0.01846 -0.02674 -0.02605 -0.03238 180 19 H 1S 0.00186 -0.02240 -0.02783 -0.00982 -0.01990 181 2S -0.00149 -0.02605 -0.03238 -0.01846 -0.02673 182 20 H 1S 0.00106 -0.00262 -0.01114 -0.01031 -0.00799 183 2S 0.00771 -0.00566 -0.01704 -0.00559 0.00026 184 21 H 1S 0.00470 -0.01031 -0.00799 -0.00262 -0.01115 185 2S -0.01672 -0.00559 0.00026 -0.00566 -0.01704 186 22 H 1S -0.03405 -0.00591 -0.01372 -0.00886 -0.00449 187 2S -0.03094 -0.01302 -0.01917 -0.00642 -0.00407 188 23 H 1S -0.05040 -0.01339 -0.00888 -0.00677 -0.01827 189 2S -0.06342 -0.01171 -0.00380 -0.01311 -0.02668 176 177 178 179 180 176 17 H 1S 0.21600 177 2S 0.17997 0.17432 178 18 H 1S -0.00943 -0.02253 0.21712 179 2S -0.02113 -0.03592 0.17545 0.16461 180 19 H 1S 0.00329 0.00729 -0.02196 -0.02565 0.21712 181 2S 0.00942 0.01688 -0.02565 -0.03262 0.17545 182 20 H 1S -0.00289 0.01297 -0.00196 -0.00481 0.00152 183 2S 0.01710 0.03372 -0.01021 -0.01641 0.00529 184 21 H 1S -0.00246 -0.00399 0.00152 0.00325 -0.00196 185 2S -0.00974 -0.01735 0.00529 0.00971 -0.01020 186 22 H 1S -0.02492 -0.05567 0.00058 -0.00369 -0.00043 187 2S -0.05040 -0.06341 0.00186 -0.00148 0.00039 188 23 H 1S -0.02861 -0.03352 0.00329 0.00942 -0.00943 189 2S -0.03352 -0.04025 0.00729 0.01689 -0.02253 181 182 183 184 185 181 2S 0.16461 182 20 H 1S 0.00325 0.21633 183 2S 0.00971 0.15744 0.13906 184 21 H 1S -0.00481 -0.00956 -0.00982 0.21633 185 2S -0.01641 -0.00982 -0.01313 0.15744 0.13906 186 22 H 1S 0.00116 0.00413 -0.01031 0.00313 0.01018 187 2S 0.00182 0.00470 -0.01673 0.00106 0.00772 188 23 H 1S -0.02113 -0.00246 -0.00974 -0.00289 0.01710 189 2S -0.03592 -0.00399 -0.01735 0.01297 0.03372 186 187 188 189 186 22 H 1S 0.21404 187 2S 0.17436 0.16535 188 23 H 1S 0.01648 0.02912 0.21600 189 2S 0.03363 0.04540 0.17998 0.17433 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05023 2 2S -0.01456 0.34655 3 2PX 0.00000 0.00000 0.41474 4 2PY 0.00000 0.00000 0.00000 0.28591 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42970 6 3S -0.02843 0.21697 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08338 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04349 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08296 10 4XX -0.00139 0.00003 0.00000 0.00000 0.00000 11 4YY -0.00101 -0.00785 0.00000 0.00000 0.00000 12 4ZZ -0.00143 0.00061 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00011 -0.00035 -0.00001 -0.00018 18 2PX 0.00000 -0.00027 -0.00045 -0.00033 -0.00037 19 2PY 0.00000 -0.00014 -0.00014 0.00000 -0.00010 20 2PZ 0.00000 -0.00004 -0.00031 -0.00019 -0.00004 21 3S 0.00005 -0.00066 -0.00286 0.00053 -0.00176 22 3PX 0.00014 -0.00172 -0.00159 -0.00191 -0.00186 23 3PY 0.00006 -0.00084 0.00006 -0.00080 0.00009 24 3PZ 0.00000 0.00052 -0.00087 -0.00085 0.00002 25 4XX 0.00000 0.00001 0.00006 0.00000 0.00003 26 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 27 4ZZ 0.00000 0.00001 0.00003 0.00002 0.00002 28 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 29 4XZ 0.00000 0.00001 0.00005 0.00000 0.00003 30 4YZ 0.00000 0.00001 0.00003 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00011 -0.00035 -0.00001 -0.00018 33 2PX 0.00000 -0.00027 -0.00045 -0.00033 -0.00037 34 2PY 0.00000 -0.00014 -0.00014 0.00000 -0.00010 35 2PZ 0.00000 -0.00004 -0.00031 -0.00019 -0.00004 36 3S 0.00005 -0.00066 -0.00286 0.00053 -0.00176 37 3PX 0.00014 -0.00172 -0.00159 -0.00191 -0.00186 38 3PY 0.00006 -0.00084 0.00006 -0.00080 0.00009 39 3PZ 0.00000 0.00052 -0.00087 -0.00085 0.00002 40 4XX 0.00000 0.00001 0.00006 0.00000 0.00003 41 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 42 4ZZ 0.00000 0.00001 0.00003 0.00002 0.00002 43 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 44 4XZ 0.00000 0.00001 0.00005 0.00000 0.00003 45 4YZ 0.00000 0.00001 0.00003 0.00000 0.00001 46 4 H 1S -0.00192 0.03397 0.09115 0.00000 0.01048 47 2S -0.00110 0.01640 0.05371 0.00000 0.00748 48 5 H 1S -0.00195 0.03445 0.00296 0.00000 0.09814 49 2S -0.00106 0.01662 0.00228 0.00000 0.05797 50 6 O 1S 0.00000 0.00000 -0.00012 -0.00034 -0.00008 51 2S -0.00001 -0.00007 0.00246 0.00699 0.00174 52 2PX -0.00004 0.00254 0.00036 0.01028 0.00200 53 2PY -0.00016 0.01085 0.01171 0.02140 0.00884 54 2PZ -0.00003 0.00184 0.00192 0.00839 -0.00024 55 3S 0.00084 -0.01345 0.00338 0.00720 0.00229 56 3PX -0.00034 0.00354 -0.00326 0.01071 0.00134 57 3PY -0.00271 0.02748 0.01710 0.02008 0.01292 58 3PZ -0.00022 0.00226 0.00126 0.00993 -0.00434 59 4XX 0.00000 -0.00006 -0.00015 -0.00029 0.00001 60 4YY -0.00013 0.00250 0.00198 0.00177 0.00148 61 4ZZ 0.00000 -0.00009 -0.00002 -0.00018 -0.00005 62 4XY -0.00006 0.00079 -0.00002 0.00048 0.00039 63 4XZ -0.00001 0.00012 -0.00001 0.00012 0.00004 64 4YZ -0.00005 0.00069 0.00049 0.00060 0.00006 65 7 O 1S 0.00000 0.00000 -0.00012 -0.00034 -0.00008 66 2S -0.00001 -0.00007 0.00246 0.00699 0.00174 67 2PX -0.00004 0.00254 0.00036 0.01028 0.00200 68 2PY -0.00016 0.01085 0.01171 0.02140 0.00884 69 2PZ -0.00003 0.00184 0.00192 0.00839 -0.00024 70 3S 0.00084 -0.01345 0.00338 0.00720 0.00229 71 3PX -0.00034 0.00354 -0.00326 0.01071 0.00134 72 3PY -0.00271 0.02748 0.01710 0.02008 0.01292 73 3PZ -0.00022 0.00226 0.00126 0.00993 -0.00434 74 4XX 0.00000 -0.00006 -0.00015 -0.00029 0.00001 75 4YY -0.00013 0.00250 0.00198 0.00177 0.00148 76 4ZZ 0.00000 -0.00009 -0.00002 -0.00018 -0.00005 77 4XY -0.00006 0.00079 -0.00002 0.00048 0.00039 78 4XZ -0.00001 0.00012 -0.00001 0.00012 0.00004 79 4YZ -0.00005 0.00069 0.00049 0.00060 0.00006 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00001 0.00003 0.00001 0.00000 101 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 102 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00001 0.00001 -0.00005 116 3PX 0.00001 -0.00025 -0.00022 0.00000 -0.00014 117 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 118 3PZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00001 0.00001 -0.00005 131 3PX 0.00001 -0.00025 -0.00022 0.00000 -0.00014 132 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 133 3PZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00001 0.00003 0.00001 0.00000 146 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 147 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00017 0.00024 0.00016 0.00023 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00017 0.00024 0.00016 0.00023 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.24011 7 3PX 0.00000 0.06032 8 3PY 0.00000 0.00000 0.02914 9 3PZ 0.00000 0.00000 0.00000 0.06328 10 4XX 0.00089 0.00000 0.00000 0.00000 0.00296 11 4YY -0.00824 0.00000 0.00000 0.00000 -0.00033 12 4ZZ 0.00276 0.00000 0.00000 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00007 0.00020 0.00001 0.00011 0.00000 17 2S -0.00071 -0.00240 -0.00020 -0.00156 0.00004 18 2PX -0.00274 -0.00054 -0.00213 -0.00185 0.00012 19 2PY -0.00123 -0.00080 -0.00001 -0.00062 -0.00001 20 2PZ -0.00007 -0.00217 -0.00100 -0.00004 0.00007 21 3S 0.00153 -0.00654 0.00090 -0.00231 0.00003 22 3PX -0.00475 0.00006 -0.00245 -0.00241 0.00037 23 3PY -0.00240 0.00019 -0.00035 -0.00042 0.00001 24 3PZ 0.00295 -0.00302 -0.00065 -0.00001 0.00016 25 4XX -0.00003 -0.00003 -0.00016 0.00040 -0.00001 26 4YY -0.00007 -0.00016 0.00003 -0.00011 0.00000 27 4ZZ 0.00008 0.00043 0.00008 -0.00004 0.00001 28 4XY 0.00007 0.00009 -0.00008 0.00005 0.00000 29 4XZ -0.00003 0.00008 -0.00005 -0.00002 0.00001 30 4YZ 0.00007 0.00004 -0.00004 0.00002 0.00000 31 3 C 1S 0.00007 0.00020 0.00001 0.00011 0.00000 32 2S -0.00071 -0.00240 -0.00020 -0.00156 0.00004 33 2PX -0.00273 -0.00054 -0.00213 -0.00185 0.00012 34 2PY -0.00123 -0.00080 -0.00001 -0.00062 -0.00001 35 2PZ -0.00007 -0.00217 -0.00100 -0.00004 0.00007 36 3S 0.00153 -0.00654 0.00090 -0.00231 0.00003 37 3PX -0.00475 0.00006 -0.00245 -0.00241 0.00037 38 3PY -0.00240 0.00019 -0.00035 -0.00042 0.00001 39 3PZ 0.00295 -0.00302 -0.00065 -0.00001 0.00016 40 4XX -0.00003 -0.00003 -0.00016 0.00040 -0.00001 41 4YY -0.00007 -0.00016 0.00003 -0.00011 0.00000 42 4ZZ 0.00008 0.00043 0.00008 -0.00004 0.00001 43 4XY 0.00007 0.00009 -0.00008 0.00005 0.00000 44 4XZ -0.00003 0.00008 -0.00005 -0.00002 0.00001 45 4YZ 0.00007 0.00004 -0.00004 0.00002 0.00000 46 4 H 1S 0.03990 0.04339 0.00000 0.00196 0.00767 47 2S 0.01835 0.03338 0.00000 0.00096 0.00815 48 5 H 1S 0.04421 0.00015 0.00000 0.04336 -0.00144 49 2S 0.02767 0.00013 0.00000 0.02908 -0.00511 50 6 O 1S 0.00102 0.00012 -0.00015 0.00009 0.00001 51 2S -0.01559 -0.00147 0.00074 -0.00096 -0.00023 52 2PX 0.00190 -0.00010 0.00508 0.00243 -0.00007 53 2PY 0.00984 0.00497 0.00112 0.00384 0.00018 54 2PZ 0.00082 0.00220 0.00453 0.00258 0.00035 55 3S -0.05962 -0.00403 -0.00241 -0.00394 -0.00136 56 3PX 0.00217 0.00069 0.00650 0.00387 -0.00115 57 3PY 0.02269 0.00792 0.00003 0.00607 0.00060 58 3PZ -0.00084 0.00347 0.00653 0.00788 0.00139 59 4XX 0.00026 -0.00037 -0.00012 -0.00012 0.00003 60 4YY 0.00288 0.00097 0.00036 0.00079 0.00002 61 4ZZ 0.00022 -0.00001 0.00006 -0.00016 -0.00003 62 4XY 0.00029 0.00012 0.00005 0.00012 -0.00001 63 4XZ 0.00002 0.00005 -0.00001 0.00006 0.00000 64 4YZ 0.00024 0.00011 0.00005 0.00024 0.00001 65 7 O 1S 0.00102 0.00012 -0.00015 0.00009 0.00001 66 2S -0.01559 -0.00147 0.00074 -0.00096 -0.00023 67 2PX 0.00190 -0.00010 0.00509 0.00243 -0.00007 68 2PY 0.00984 0.00497 0.00112 0.00384 0.00018 69 2PZ 0.00082 0.00220 0.00453 0.00258 0.00035 70 3S -0.05962 -0.00403 -0.00241 -0.00394 -0.00136 71 3PX 0.00217 0.00069 0.00650 0.00387 -0.00115 72 3PY 0.02269 0.00792 0.00003 0.00606 0.00060 73 3PZ -0.00085 0.00347 0.00653 0.00788 0.00139 74 4XX 0.00026 -0.00037 -0.00011 -0.00012 0.00003 75 4YY 0.00288 0.00097 0.00036 0.00079 0.00002 76 4ZZ 0.00022 -0.00001 0.00006 -0.00016 -0.00003 77 4XY 0.00029 0.00012 0.00005 0.00012 -0.00001 78 4XZ 0.00002 0.00005 -0.00001 0.00006 0.00000 79 4YZ 0.00024 0.00011 0.00005 0.00024 0.00001 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00003 0.00002 0.00000 -0.00001 0.00000 86 3PX -0.00002 0.00000 0.00000 -0.00001 0.00000 87 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00003 0.00001 0.00004 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 100 3S 0.00008 -0.00011 -0.00008 0.00001 -0.00001 101 3PX 0.00008 -0.00002 0.00029 0.00001 -0.00001 102 3PY -0.00003 -0.00017 0.00000 0.00000 -0.00001 103 3PZ 0.00000 0.00000 0.00000 0.00022 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00002 -0.00003 0.00000 -0.00002 0.00000 112 2PX -0.00024 0.00053 0.00004 -0.00026 0.00000 113 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 114 2PZ -0.00002 0.00008 0.00000 0.00000 0.00000 115 3S 0.00002 0.00017 0.00013 0.00005 0.00002 116 3PX -0.00208 0.00238 0.00013 -0.00089 0.00006 117 3PY 0.00000 0.00009 -0.00004 0.00004 0.00000 118 3PZ -0.00027 0.00059 0.00006 -0.00001 0.00002 119 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00002 -0.00003 0.00000 -0.00002 0.00000 127 2PX -0.00024 0.00053 0.00004 -0.00026 0.00000 128 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 129 2PZ -0.00002 0.00008 0.00000 0.00000 0.00000 130 3S 0.00002 0.00017 0.00013 0.00005 0.00002 131 3PX -0.00208 0.00238 0.00013 -0.00089 0.00006 132 3PY 0.00000 0.00009 -0.00004 0.00004 0.00000 133 3PZ -0.00027 0.00059 0.00006 -0.00001 0.00002 134 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00003 0.00001 0.00004 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 145 3S 0.00008 -0.00011 -0.00008 0.00001 -0.00001 146 3PX 0.00008 -0.00002 0.00029 0.00001 -0.00001 147 3PY -0.00003 -0.00017 0.00000 0.00000 -0.00001 148 3PZ 0.00000 0.00000 0.00000 0.00022 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00003 0.00002 0.00000 -0.00001 0.00000 161 3PX -0.00002 0.00000 0.00000 -0.00001 0.00000 162 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S -0.00002 -0.00004 -0.00004 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00002 -0.00004 -0.00004 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 178 18 H 1S -0.00001 0.00000 0.00001 -0.00004 0.00000 179 2S -0.00013 0.00002 0.00011 -0.00018 0.00000 180 19 H 1S -0.00001 0.00000 0.00001 -0.00004 0.00000 181 2S -0.00013 0.00002 0.00011 -0.00018 0.00000 182 20 H 1S 0.00012 0.00017 0.00016 0.00007 0.00000 183 2S 0.00113 0.00157 0.00097 0.00058 0.00001 184 21 H 1S 0.00012 0.00017 0.00016 0.00007 0.00000 185 2S 0.00113 0.00157 0.00097 0.00058 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 11 12 13 14 15 11 4YY 0.00328 12 4ZZ -0.00044 0.00318 13 4XY 0.00000 0.00000 0.00247 14 4XZ 0.00000 0.00000 0.00000 0.00121 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00240 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00001 0.00001 0.00001 0.00000 0.00000 18 2PX -0.00005 0.00005 0.00001 0.00005 0.00002 19 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 2PZ -0.00003 0.00001 0.00002 0.00002 -0.00001 21 3S -0.00022 0.00019 0.00001 -0.00008 0.00001 22 3PX -0.00045 0.00026 -0.00011 0.00001 0.00001 23 3PY 0.00006 -0.00009 -0.00005 0.00001 -0.00004 24 3PZ -0.00027 0.00013 -0.00003 0.00002 -0.00002 25 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00001 0.00001 0.00000 0.00000 33 2PX -0.00005 0.00005 0.00001 0.00005 0.00002 34 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 2PZ -0.00003 0.00001 0.00002 0.00002 -0.00001 36 3S -0.00022 0.00019 0.00001 -0.00008 0.00001 37 3PX -0.00045 0.00026 -0.00011 0.00001 0.00001 38 3PY 0.00006 -0.00009 -0.00005 0.00001 -0.00004 39 3PZ -0.00027 0.00013 -0.00003 0.00002 -0.00002 40 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00136 -0.00150 0.00000 0.00161 0.00000 47 2S -0.00235 -0.00497 0.00000 0.00032 0.00000 48 5 H 1S -0.00143 0.00892 0.00000 0.00030 0.00000 49 2S -0.00293 0.00919 0.00000 0.00002 0.00000 50 6 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 51 2S 0.00172 -0.00019 0.00096 0.00020 0.00081 52 2PX 0.00142 0.00019 -0.00010 0.00002 0.00123 53 2PY -0.00034 -0.00002 0.00231 0.00089 0.00187 54 2PZ 0.00122 0.00007 0.00125 -0.00001 -0.00005 55 3S 0.00569 -0.00143 0.00082 0.00011 0.00066 56 3PX 0.00193 0.00105 0.00032 -0.00004 0.00087 57 3PY -0.00061 -0.00002 0.00107 0.00063 0.00086 58 3PZ 0.00188 -0.00113 0.00089 0.00015 0.00074 59 4XX -0.00011 -0.00002 0.00000 0.00000 -0.00004 60 4YY -0.00004 0.00000 0.00015 0.00014 0.00014 61 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 62 4XY 0.00010 0.00000 -0.00001 0.00000 0.00007 63 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00008 0.00000 0.00010 0.00000 0.00000 65 7 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 66 2S 0.00172 -0.00019 0.00096 0.00020 0.00081 67 2PX 0.00142 0.00019 -0.00010 0.00002 0.00123 68 2PY -0.00034 -0.00002 0.00231 0.00089 0.00187 69 2PZ 0.00122 0.00007 0.00125 -0.00001 -0.00005 70 3S 0.00569 -0.00143 0.00082 0.00011 0.00066 71 3PX 0.00193 0.00105 0.00032 -0.00004 0.00087 72 3PY -0.00061 -0.00002 0.00107 0.00063 0.00086 73 3PZ 0.00188 -0.00113 0.00089 0.00015 0.00074 74 4XX -0.00011 -0.00002 0.00000 0.00000 -0.00004 75 4YY -0.00004 0.00000 0.00015 0.00014 0.00014 76 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 77 4XY 0.00010 0.00000 -0.00001 0.00000 0.00007 78 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00008 0.00000 0.00010 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 116 3PX 0.00001 -0.00003 -0.00001 0.00002 0.00000 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 131 3PX 0.00001 -0.00003 -0.00001 0.00002 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 147 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05292 17 2S -0.01378 0.33277 18 2PX 0.00000 0.00000 0.34116 19 2PY 0.00000 0.00000 0.00000 0.42501 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38255 21 3S -0.03308 0.22571 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08946 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06493 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10083 25 4XX -0.00100 -0.00784 0.00000 0.00000 0.00000 26 4YY -0.00140 0.00046 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00521 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00062 0.00000 -0.00277 0.00000 32 2S -0.00062 0.01362 0.00000 0.04240 0.00000 33 2PX 0.00000 0.00000 0.01277 0.00000 0.00000 34 2PY -0.00277 0.04240 0.00000 0.09860 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01317 36 3S 0.00035 0.00826 0.00000 0.03481 0.00000 37 3PX 0.00000 0.00000 0.01836 0.00000 0.00000 38 3PY -0.00001 0.01015 0.00000 0.01763 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02090 40 4XX 0.00000 -0.00061 0.00000 -0.00170 0.00000 41 4YY -0.00026 0.00344 0.00000 0.00304 0.00000 42 4ZZ 0.00000 -0.00059 0.00000 -0.00119 0.00000 43 4XY 0.00000 0.00000 0.00181 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00223 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00016 0.00074 0.00003 -0.00002 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00002 0.00018 0.00001 0.00017 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 52 2PX 0.00000 -0.00003 0.00006 -0.00013 -0.00004 53 2PY 0.00000 -0.00014 -0.00010 -0.00028 -0.00002 54 2PZ 0.00000 0.00000 -0.00004 -0.00010 0.00001 55 3S -0.00001 -0.00001 -0.00113 0.00107 -0.00069 56 3PX 0.00003 -0.00068 0.00058 -0.00143 -0.00081 57 3PY 0.00010 -0.00301 -0.00164 -0.00331 -0.00028 58 3PZ 0.00000 0.00000 -0.00089 -0.00141 -0.00040 59 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 60 4YY 0.00000 -0.00003 -0.00002 -0.00005 0.00002 61 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 62 4XY 0.00000 0.00002 0.00002 0.00010 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 64 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 65 7 O 1S 0.00000 -0.00005 -0.00046 -0.00005 -0.00020 66 2S -0.00002 0.00089 0.00862 0.00146 0.00381 67 2PX -0.00023 0.01233 0.02103 0.00674 0.01645 68 2PY -0.00004 0.00223 0.00644 -0.00060 0.00248 69 2PZ -0.00008 0.00346 0.01579 0.00228 0.00093 70 3S 0.00067 -0.00641 0.01284 -0.00336 0.00506 71 3PX -0.00228 0.02482 0.01630 0.00820 0.01788 72 3PY -0.00073 0.00670 0.01007 -0.00376 0.00432 73 3PZ -0.00075 0.00586 0.01637 0.00300 -0.00307 74 4XX -0.00010 0.00141 -0.00071 0.00104 0.00145 75 4YY -0.00001 0.00014 0.00063 0.00000 0.00029 76 4ZZ 0.00000 -0.00004 0.00013 0.00034 -0.00024 77 4XY -0.00008 0.00092 0.00112 0.00017 0.00096 78 4XZ -0.00012 0.00115 0.00076 0.00033 -0.00008 79 4YZ -0.00003 0.00028 0.00099 0.00011 0.00001 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 82 2PX 0.00000 -0.00004 -0.00015 0.00000 -0.00001 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00004 -0.00081 -0.00106 -0.00003 -0.00010 86 3PX 0.00009 -0.00137 -0.00054 -0.00003 -0.00024 87 3PY 0.00000 0.00001 0.00007 -0.00016 0.00000 88 3PZ 0.00001 -0.00007 -0.00002 0.00000 -0.00022 89 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00021 0.00016 -0.00003 0.00026 97 2PX -0.00001 0.00045 0.00303 0.00045 0.00288 98 2PY 0.00000 0.00007 0.00065 -0.00002 0.00038 99 2PZ 0.00000 0.00024 0.00207 0.00019 0.00123 100 3S 0.00009 -0.00042 0.00079 -0.00006 0.00331 101 3PX 0.00003 0.00022 0.00633 0.00099 0.00876 102 3PY -0.00003 0.00050 0.00133 -0.00007 0.00159 103 3PZ -0.00016 0.00164 0.00765 0.00146 0.00194 104 4XX 0.00000 0.00004 0.00007 0.00004 0.00012 105 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 106 4ZZ 0.00000 0.00001 0.00005 0.00002 -0.00002 107 4XY 0.00000 0.00001 0.00004 0.00000 0.00004 108 4XZ 0.00000 0.00008 0.00022 0.00006 0.00007 109 4YZ 0.00000 0.00001 0.00004 0.00000 0.00002 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 112 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 -0.00004 -0.00006 0.00000 -0.00010 115 3S 0.00001 -0.00009 0.00021 0.00000 -0.00007 116 3PX 0.00003 -0.00061 -0.00021 0.00000 -0.00082 117 3PY 0.00000 0.00000 0.00000 0.00016 0.00000 118 3PZ 0.00005 -0.00103 -0.00061 0.00000 -0.00147 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00003 128 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 129 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00003 130 3S 0.00000 -0.00001 -0.00016 -0.00012 -0.00032 131 3PX 0.00001 -0.00032 -0.00020 0.00015 -0.00159 132 3PY 0.00000 -0.00004 -0.00025 0.00002 -0.00061 133 3PZ 0.00002 -0.00034 -0.00100 0.00001 -0.00158 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 142 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00001 143 2PY 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 144 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 145 3S 0.00000 -0.00013 0.00010 -0.00016 -0.00011 146 3PX 0.00001 -0.00028 -0.00023 -0.00060 -0.00058 147 3PY 0.00000 -0.00014 0.00046 0.00003 0.00025 148 3PZ 0.00001 -0.00025 -0.00002 -0.00070 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 -0.00006 -0.00094 0.00007 -0.00011 161 3PX 0.00000 0.00000 -0.00036 -0.00001 -0.00002 162 3PY 0.00000 -0.00001 -0.00006 -0.00003 0.00001 163 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00007 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00003 0.00016 0.00001 0.00002 172 15 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 173 2S 0.00002 -0.00037 -0.00091 -0.00095 -0.00047 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00002 0.00000 0.00008 0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00003 0.00009 -0.00002 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00002 0.00003 0.00000 0.00013 182 20 H 1S 0.00000 -0.00015 -0.00001 -0.00040 0.00000 183 2S 0.00020 -0.00317 -0.00026 -0.00563 -0.00045 184 21 H 1S -0.00238 0.03801 0.00905 0.04462 0.04671 185 2S -0.00168 0.02001 0.00310 0.02485 0.02930 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00002 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 189 2S 0.00001 -0.00014 -0.00070 0.00000 0.00020 21 22 23 24 25 21 3S 0.31737 22 3PX 0.00000 0.09924 23 3PY 0.00000 0.00000 0.05250 24 3PZ 0.00000 0.00000 0.00000 0.10079 25 4XX -0.00580 0.00000 0.00000 0.00000 0.00279 26 4YY 0.00065 0.00000 0.00000 0.00000 -0.00032 27 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00035 0.00000 -0.00001 0.00000 0.00000 32 2S 0.00826 0.00000 0.01015 0.00000 -0.00061 33 2PX 0.00000 0.01836 0.00000 0.00000 0.00000 34 2PY 0.03481 0.00000 0.01763 0.00000 -0.00170 35 2PZ 0.00000 0.00000 0.00000 0.02090 0.00000 36 3S -0.02541 0.00000 -0.00581 0.00000 -0.00116 37 3PX 0.00000 0.02338 0.00000 0.00000 0.00000 38 3PY -0.00581 0.00000 0.00146 0.00000 -0.00171 39 3PZ 0.00000 0.00000 0.00000 0.03145 0.00000 40 4XX -0.00116 0.00000 -0.00171 0.00000 0.00004 41 4YY 0.00356 0.00000 0.00131 0.00000 -0.00003 42 4ZZ -0.00183 0.00000 -0.00069 0.00000 0.00000 43 4XY 0.00000 0.00097 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00110 0.00000 46 4 H 1S 0.00008 0.00028 -0.00002 0.00003 0.00000 47 2S -0.00009 0.00331 0.00025 -0.00055 -0.00010 48 5 H 1S 0.00020 0.00014 -0.00008 0.00020 0.00000 49 2S 0.00139 0.00097 -0.00027 0.00093 0.00008 50 6 O 1S -0.00013 0.00002 -0.00014 -0.00001 0.00000 51 2S 0.00201 -0.00029 0.00153 0.00038 0.00000 52 2PX -0.00051 0.00031 -0.00035 -0.00009 0.00000 53 2PY -0.00409 0.00074 -0.00404 0.00076 0.00000 54 2PZ 0.00004 -0.00067 -0.00095 -0.00043 0.00000 55 3S 0.01258 -0.00203 0.01009 -0.00082 -0.00008 56 3PX -0.00224 -0.00029 -0.00051 -0.00095 -0.00004 57 3PY -0.01632 0.00151 -0.01025 0.00234 -0.00009 58 3PZ 0.00063 -0.00269 -0.00331 -0.00324 0.00005 59 4XX 0.00000 -0.00005 -0.00022 0.00015 0.00000 60 4YY -0.00057 0.00000 -0.00053 0.00016 0.00000 61 4ZZ -0.00011 0.00008 -0.00014 -0.00003 0.00000 62 4XY -0.00001 0.00003 0.00006 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 64 4YZ 0.00001 0.00001 0.00002 0.00000 0.00000 65 7 O 1S 0.00139 0.00022 -0.00029 0.00040 -0.00006 66 2S -0.02084 -0.00404 0.00311 -0.00486 0.00152 67 2PX 0.00471 0.00139 0.00125 0.00397 -0.00065 68 2PY 0.00326 -0.00022 0.00484 0.00029 0.00109 69 2PZ 0.00458 0.00770 0.00089 -0.00148 0.00373 70 3S -0.06870 -0.00668 0.00313 -0.01217 0.00241 71 3PX 0.00390 -0.00058 0.00099 0.00298 -0.00156 72 3PY 0.00895 -0.00057 0.01227 0.00081 0.00168 73 3PZ 0.01096 0.00931 0.00178 -0.00778 0.00590 74 4XX 0.00214 -0.00106 0.00054 0.00115 -0.00006 75 4YY 0.00077 -0.00001 -0.00025 0.00026 0.00011 76 4ZZ 0.00050 0.00104 0.00009 -0.00044 -0.00001 77 4XY 0.00024 0.00002 0.00018 0.00008 -0.00003 78 4XZ 0.00034 0.00002 0.00002 0.00014 0.00004 79 4YZ 0.00011 0.00019 0.00008 0.00001 0.00015 80 8 C 1S 0.00002 0.00006 0.00000 0.00000 0.00000 81 2S -0.00055 -0.00058 -0.00002 -0.00015 0.00000 82 2PX -0.00145 -0.00096 -0.00007 -0.00041 0.00002 83 2PY 0.00001 -0.00001 -0.00007 0.00000 0.00000 84 2PZ -0.00015 -0.00002 -0.00001 -0.00008 0.00000 85 3S -0.00380 -0.00359 -0.00009 -0.00072 0.00000 86 3PX -0.00531 -0.00076 -0.00013 -0.00092 0.00015 87 3PY 0.00012 0.00012 -0.00042 0.00001 0.00000 88 3PZ -0.00036 -0.00004 -0.00001 -0.00082 0.00004 89 4XX 0.00021 0.00051 0.00001 0.00009 0.00000 90 4YY -0.00003 -0.00012 0.00000 -0.00001 0.00000 91 4ZZ -0.00004 -0.00014 0.00000 -0.00001 0.00000 92 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00019 0.00012 0.00002 0.00000 0.00000 96 2S 0.00029 -0.00169 -0.00074 0.00158 0.00006 97 2PX 0.00460 0.00512 0.00207 0.00947 0.00009 98 2PY 0.00173 0.00186 0.00040 0.00127 0.00004 99 2PZ 0.00043 0.00770 0.00164 0.00119 0.00017 100 3S 0.00510 -0.00093 -0.00038 0.00746 0.00083 101 3PX 0.00667 0.00518 0.00356 0.01398 0.00048 102 3PY 0.00275 0.00187 -0.00003 0.00240 0.00027 103 3PZ 0.00512 0.01335 0.00296 -0.00060 0.00084 104 4XX 0.00023 0.00045 0.00016 0.00034 0.00000 105 4YY -0.00026 -0.00031 0.00000 -0.00010 0.00000 106 4ZZ 0.00013 0.00028 -0.00003 -0.00001 0.00000 107 4XY 0.00005 0.00004 0.00000 0.00008 0.00000 108 4XZ 0.00025 0.00028 0.00010 0.00009 -0.00001 109 4YZ 0.00002 0.00010 -0.00002 0.00001 0.00000 110 10 C 1S 0.00001 0.00002 0.00000 0.00007 0.00000 111 2S 0.00020 -0.00076 0.00000 -0.00059 0.00000 112 2PX -0.00047 -0.00013 0.00000 -0.00077 0.00000 113 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 114 2PZ 0.00027 -0.00205 0.00000 -0.00030 0.00000 115 3S 0.00091 0.00102 0.00000 0.00016 -0.00005 116 3PX -0.00256 0.00031 0.00000 -0.00388 0.00002 117 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 118 3PZ -0.00279 -0.00316 -0.00001 -0.00336 -0.00010 119 4XX -0.00001 -0.00001 0.00000 -0.00008 0.00000 120 4YY -0.00004 -0.00004 0.00000 -0.00009 0.00000 121 4ZZ 0.00011 0.00019 0.00000 0.00031 0.00000 122 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 123 4XZ 0.00002 0.00002 0.00000 0.00013 0.00000 124 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 125 11 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 126 2S -0.00029 -0.00001 -0.00018 -0.00034 0.00000 127 2PX -0.00025 -0.00021 0.00040 -0.00111 0.00000 128 2PY -0.00006 -0.00025 0.00006 -0.00014 0.00000 129 2PZ -0.00076 -0.00064 -0.00004 -0.00150 0.00000 130 3S -0.00137 -0.00085 -0.00060 -0.00140 -0.00001 131 3PX -0.00201 0.00035 0.00170 -0.00578 -0.00002 132 3PY -0.00061 -0.00127 0.00008 -0.00167 -0.00001 133 3PZ -0.00297 -0.00405 0.00132 -0.00532 -0.00003 134 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 135 4YY 0.00001 -0.00001 0.00001 0.00001 0.00000 136 4ZZ -0.00001 0.00001 -0.00002 0.00003 0.00000 137 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 139 4YZ 0.00001 -0.00001 0.00001 0.00002 0.00000 140 12 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 141 2S -0.00045 -0.00034 -0.00026 -0.00050 0.00000 142 2PX -0.00015 -0.00004 0.00007 -0.00014 0.00000 143 2PY -0.00095 -0.00022 -0.00062 -0.00021 0.00000 144 2PZ 0.00006 -0.00046 0.00039 0.00004 0.00000 145 3S -0.00177 0.00011 -0.00123 -0.00072 0.00000 146 3PX -0.00094 -0.00059 0.00116 -0.00159 -0.00002 147 3PY -0.00113 0.00097 -0.00044 0.00065 0.00003 148 3PZ -0.00043 -0.00094 -0.00006 -0.00004 0.00000 149 4XX -0.00001 -0.00002 0.00002 0.00001 0.00000 150 4YY 0.00004 -0.00001 0.00005 -0.00001 0.00000 151 4ZZ 0.00001 0.00007 -0.00006 0.00003 0.00000 152 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 153 4XZ 0.00002 0.00004 -0.00003 0.00002 0.00000 154 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 155 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 156 2S -0.00013 -0.00060 0.00004 -0.00005 0.00000 157 2PX -0.00028 -0.00079 -0.00010 -0.00009 0.00000 158 2PY -0.00006 -0.00006 -0.00001 -0.00004 0.00000 159 2PZ 0.00003 0.00007 -0.00002 -0.00005 0.00000 160 3S -0.00163 -0.00559 0.00095 -0.00069 -0.00002 161 3PX -0.00044 -0.00128 -0.00015 -0.00014 0.00002 162 3PY -0.00054 0.00027 -0.00012 -0.00002 0.00001 163 3PZ 0.00018 0.00033 -0.00007 -0.00044 0.00000 164 4XX 0.00000 0.00003 0.00000 0.00001 0.00000 165 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 166 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 167 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 171 2S 0.00068 0.00146 0.00014 0.00034 0.00000 172 15 H 1S -0.00086 -0.00095 0.00036 -0.00025 0.00000 173 2S -0.00526 -0.00376 0.00076 -0.00182 -0.00006 174 16 H 1S 0.00003 0.00000 0.00005 -0.00001 0.00000 175 2S 0.00066 0.00005 0.00074 0.00002 0.00000 176 17 H 1S 0.00003 0.00002 -0.00005 -0.00001 0.00000 177 2S 0.00050 0.00095 -0.00070 -0.00016 0.00001 178 18 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 179 2S 0.00019 -0.00005 0.00018 0.00019 0.00000 180 19 H 1S -0.00001 0.00004 0.00002 -0.00003 0.00000 181 2S -0.00027 0.00048 0.00021 0.00005 0.00000 182 20 H 1S -0.00373 -0.00007 -0.00411 0.00000 0.00000 183 2S -0.01293 -0.00012 -0.00998 -0.00028 0.00026 184 21 H 1S 0.05123 0.00404 0.01226 0.02206 -0.00146 185 2S 0.02964 -0.00037 0.00789 0.02379 -0.00268 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00005 0.00033 0.00002 0.00007 0.00000 188 23 H 1S -0.00053 -0.00048 -0.00017 0.00010 0.00000 189 2S -0.00250 -0.00217 -0.00065 0.00063 -0.00006 26 27 28 29 30 26 4YY 0.00119 27 4ZZ -0.00005 0.00147 28 4XY 0.00000 0.00000 0.00154 29 4XZ 0.00000 0.00000 0.00000 0.00159 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 31 3 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 32 2S 0.00344 -0.00059 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 34 2PY 0.00304 -0.00119 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00223 36 3S 0.00356 -0.00183 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 38 3PY 0.00131 -0.00069 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00110 40 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00012 -0.00001 -0.00005 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 53 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 54 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 3S 0.00012 0.00002 0.00001 -0.00002 0.00001 56 3PX 0.00012 0.00007 0.00010 0.00000 0.00007 57 3PY 0.00035 0.00001 0.00016 -0.00003 0.00008 58 3PZ 0.00003 -0.00003 0.00003 0.00001 -0.00002 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00002 66 2S -0.00016 -0.00001 0.00098 0.00127 0.00040 67 2PX -0.00043 0.00089 0.00071 0.00313 0.00088 68 2PY 0.00014 0.00010 0.00022 0.00094 0.00011 69 2PZ -0.00025 -0.00025 0.00101 -0.00018 -0.00003 70 3S -0.00001 -0.00012 0.00120 0.00092 0.00062 71 3PX -0.00129 0.00280 0.00014 0.00122 0.00055 72 3PY -0.00053 0.00019 0.00072 0.00067 0.00036 73 3PZ -0.00084 -0.00159 0.00062 0.00019 0.00005 74 4XX -0.00001 0.00005 0.00003 0.00007 -0.00001 75 4YY -0.00004 0.00001 0.00002 0.00008 0.00001 76 4ZZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 77 4XY 0.00001 0.00001 -0.00001 0.00014 -0.00002 78 4XZ -0.00002 -0.00001 0.00003 0.00003 -0.00001 79 4YZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00003 0.00000 0.00001 0.00000 86 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 87 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 0.00002 0.00008 0.00002 97 2PX -0.00002 -0.00001 0.00004 0.00023 0.00002 98 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 99 2PZ -0.00001 -0.00003 0.00004 0.00010 0.00001 100 3S -0.00021 -0.00033 0.00000 0.00024 0.00004 101 3PX -0.00021 -0.00004 0.00005 0.00033 0.00011 102 3PY -0.00005 -0.00013 0.00005 0.00009 0.00001 103 3PZ -0.00022 -0.00017 0.00007 0.00010 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 115 3S -0.00001 0.00011 0.00000 -0.00001 0.00000 116 3PX -0.00004 0.00017 0.00000 0.00004 0.00000 117 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00004 118 3PZ -0.00004 0.00030 0.00000 0.00008 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00001 0.00000 -0.00002 0.00000 131 3PX 0.00000 0.00007 0.00000 0.00000 -0.00001 132 3PY 0.00001 0.00000 0.00000 -0.00001 0.00001 133 3PZ -0.00002 0.00008 0.00000 -0.00001 -0.00001 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00002 -0.00001 0.00001 0.00001 0.00003 146 3PX 0.00002 0.00000 0.00005 -0.00002 0.00008 147 3PY 0.00001 -0.00003 0.00003 0.00002 0.00003 148 3PZ 0.00001 -0.00001 0.00006 -0.00001 0.00002 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00001 -0.00001 -0.00001 0.00000 161 3PX -0.00002 0.00001 -0.00001 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00011 -0.00003 0.00000 -0.00001 0.00003 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 183 2S -0.00032 0.00024 0.00001 0.00001 0.00019 184 21 H 1S 0.00012 0.00129 0.00087 0.00053 0.00373 185 2S 0.00014 0.00239 0.00017 0.00010 0.00067 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00002 0.00000 0.00003 0.00000 31 32 33 34 35 31 3 C 1S 2.05292 32 2S -0.01378 0.33277 33 2PX 0.00000 0.00000 0.34116 34 2PY 0.00000 0.00000 0.00000 0.42500 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38255 36 3S -0.03308 0.22571 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08946 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06493 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10083 40 4XX -0.00100 -0.00784 0.00000 0.00000 0.00000 41 4YY -0.00140 0.00046 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00521 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00016 0.00074 0.00003 -0.00002 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00002 0.00018 0.00001 0.00017 50 6 O 1S 0.00000 -0.00005 -0.00046 -0.00005 -0.00020 51 2S -0.00002 0.00089 0.00862 0.00146 0.00381 52 2PX -0.00023 0.01233 0.02103 0.00674 0.01644 53 2PY -0.00004 0.00223 0.00645 -0.00060 0.00248 54 2PZ -0.00008 0.00346 0.01579 0.00228 0.00093 55 3S 0.00067 -0.00641 0.01284 -0.00336 0.00506 56 3PX -0.00228 0.02482 0.01630 0.00820 0.01788 57 3PY -0.00073 0.00670 0.01007 -0.00376 0.00432 58 3PZ -0.00075 0.00586 0.01637 0.00300 -0.00307 59 4XX -0.00010 0.00141 -0.00071 0.00104 0.00145 60 4YY -0.00001 0.00014 0.00063 0.00000 0.00029 61 4ZZ 0.00000 -0.00004 0.00013 0.00034 -0.00024 62 4XY -0.00008 0.00092 0.00112 0.00017 0.00096 63 4XZ -0.00012 0.00115 0.00076 0.00033 -0.00008 64 4YZ -0.00003 0.00028 0.00099 0.00011 0.00001 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 67 2PX 0.00000 -0.00003 0.00006 -0.00013 -0.00004 68 2PY 0.00000 -0.00014 -0.00010 -0.00028 -0.00002 69 2PZ 0.00000 0.00000 -0.00004 -0.00010 0.00001 70 3S -0.00001 -0.00001 -0.00113 0.00107 -0.00069 71 3PX 0.00003 -0.00068 0.00058 -0.00143 -0.00081 72 3PY 0.00010 -0.00301 -0.00164 -0.00331 -0.00028 73 3PZ 0.00000 0.00000 -0.00089 -0.00141 -0.00040 74 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 75 4YY 0.00000 -0.00003 -0.00002 -0.00005 0.00002 76 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 77 4XY 0.00000 0.00002 0.00002 0.00010 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 82 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 -0.00006 -0.00094 0.00007 -0.00011 86 3PX 0.00000 0.00000 -0.00036 -0.00001 -0.00002 87 3PY 0.00000 -0.00001 -0.00006 -0.00003 0.00001 88 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00007 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 97 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00001 98 2PY 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 99 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 3S 0.00000 -0.00013 0.00010 -0.00016 -0.00011 101 3PX 0.00001 -0.00028 -0.00023 -0.00060 -0.00058 102 3PY 0.00000 -0.00014 0.00046 0.00003 0.00025 103 3PZ 0.00001 -0.00025 -0.00002 -0.00070 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00003 113 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00003 115 3S 0.00000 -0.00001 -0.00016 -0.00012 -0.00032 116 3PX 0.00001 -0.00032 -0.00020 0.00015 -0.00159 117 3PY 0.00000 -0.00004 -0.00025 0.00002 -0.00061 118 3PZ 0.00002 -0.00034 -0.00100 0.00001 -0.00158 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 127 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 -0.00004 -0.00006 0.00000 -0.00010 130 3S 0.00001 -0.00009 0.00021 0.00000 -0.00006 131 3PX 0.00003 -0.00061 -0.00021 0.00000 -0.00082 132 3PY 0.00000 0.00000 0.00000 0.00016 0.00000 133 3PZ 0.00005 -0.00103 -0.00061 0.00000 -0.00147 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00021 0.00016 -0.00003 0.00026 142 2PX -0.00001 0.00045 0.00303 0.00045 0.00288 143 2PY 0.00000 0.00007 0.00065 -0.00002 0.00038 144 2PZ 0.00000 0.00024 0.00207 0.00019 0.00123 145 3S 0.00009 -0.00042 0.00079 -0.00006 0.00331 146 3PX 0.00003 0.00022 0.00633 0.00099 0.00876 147 3PY -0.00003 0.00050 0.00133 -0.00007 0.00159 148 3PZ -0.00016 0.00164 0.00765 0.00146 0.00194 149 4XX 0.00000 0.00004 0.00007 0.00004 0.00012 150 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 151 4ZZ 0.00000 0.00001 0.00005 0.00002 -0.00002 152 4XY 0.00000 0.00001 0.00004 0.00000 0.00004 153 4XZ 0.00000 0.00008 0.00022 0.00006 0.00007 154 4YZ 0.00000 0.00001 0.00004 0.00000 0.00002 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 157 2PX 0.00000 -0.00004 -0.00015 0.00000 -0.00001 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00004 -0.00081 -0.00106 -0.00003 -0.00010 161 3PX 0.00009 -0.00137 -0.00054 -0.00003 -0.00024 162 3PY 0.00000 0.00001 0.00007 -0.00016 0.00000 163 3PZ 0.00001 -0.00007 -0.00002 0.00000 -0.00022 164 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00002 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00002 0.00000 0.00008 0.00001 174 16 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 175 2S 0.00002 -0.00037 -0.00091 -0.00095 -0.00047 176 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 2S 0.00001 -0.00014 -0.00070 0.00000 0.00020 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00002 0.00003 0.00000 0.00013 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00238 0.03801 0.00905 0.04461 0.04672 183 2S -0.00168 0.02001 0.00310 0.02485 0.02930 184 21 H 1S 0.00000 -0.00015 -0.00001 -0.00040 0.00000 185 2S 0.00020 -0.00317 -0.00026 -0.00563 -0.00045 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00016 0.00001 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00003 0.00009 -0.00002 -0.00002 36 37 38 39 40 36 3S 0.31738 37 3PX 0.00000 0.09924 38 3PY 0.00000 0.00000 0.05250 39 3PZ 0.00000 0.00000 0.00000 0.10078 40 4XX -0.00580 0.00000 0.00000 0.00000 0.00279 41 4YY 0.00065 0.00000 0.00000 0.00000 -0.00032 42 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00008 0.00028 -0.00002 0.00003 0.00000 47 2S -0.00009 0.00331 0.00025 -0.00055 -0.00010 48 5 H 1S 0.00020 0.00014 -0.00008 0.00020 0.00000 49 2S 0.00139 0.00097 -0.00027 0.00093 0.00008 50 6 O 1S 0.00139 0.00022 -0.00029 0.00040 -0.00006 51 2S -0.02084 -0.00404 0.00311 -0.00486 0.00152 52 2PX 0.00471 0.00139 0.00125 0.00397 -0.00065 53 2PY 0.00326 -0.00022 0.00484 0.00030 0.00109 54 2PZ 0.00457 0.00770 0.00089 -0.00148 0.00373 55 3S -0.06870 -0.00668 0.00313 -0.01217 0.00241 56 3PX 0.00390 -0.00058 0.00099 0.00298 -0.00156 57 3PY 0.00896 -0.00057 0.01227 0.00081 0.00168 58 3PZ 0.01096 0.00931 0.00178 -0.00777 0.00590 59 4XX 0.00214 -0.00106 0.00054 0.00115 -0.00006 60 4YY 0.00077 -0.00001 -0.00025 0.00026 0.00011 61 4ZZ 0.00050 0.00104 0.00009 -0.00044 -0.00001 62 4XY 0.00024 0.00002 0.00018 0.00008 -0.00003 63 4XZ 0.00034 0.00002 0.00002 0.00014 0.00004 64 4YZ 0.00011 0.00019 0.00008 0.00001 0.00015 65 7 O 1S -0.00013 0.00002 -0.00014 -0.00001 0.00000 66 2S 0.00201 -0.00029 0.00153 0.00038 0.00000 67 2PX -0.00051 0.00031 -0.00035 -0.00009 0.00000 68 2PY -0.00409 0.00074 -0.00404 0.00076 0.00000 69 2PZ 0.00004 -0.00067 -0.00095 -0.00043 0.00000 70 3S 0.01258 -0.00203 0.01009 -0.00082 -0.00008 71 3PX -0.00224 -0.00029 -0.00051 -0.00095 -0.00004 72 3PY -0.01632 0.00151 -0.01025 0.00234 -0.00009 73 3PZ 0.00063 -0.00269 -0.00331 -0.00324 0.00005 74 4XX 0.00000 -0.00005 -0.00022 0.00015 0.00000 75 4YY -0.00057 0.00000 -0.00053 0.00016 0.00000 76 4ZZ -0.00011 0.00008 -0.00014 -0.00003 0.00000 77 4XY -0.00001 0.00003 0.00006 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 79 4YZ 0.00001 0.00001 0.00002 0.00000 0.00000 80 8 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 81 2S -0.00013 -0.00060 0.00004 -0.00005 0.00000 82 2PX -0.00028 -0.00079 -0.00010 -0.00009 0.00000 83 2PY -0.00006 -0.00006 -0.00001 -0.00004 0.00000 84 2PZ 0.00003 0.00007 -0.00002 -0.00005 0.00000 85 3S -0.00164 -0.00559 0.00095 -0.00069 -0.00002 86 3PX -0.00044 -0.00128 -0.00015 -0.00014 0.00002 87 3PY -0.00054 0.00027 -0.00012 -0.00002 0.00001 88 3PZ 0.00018 0.00033 -0.00007 -0.00044 0.00000 89 4XX 0.00000 0.00003 0.00000 0.00001 0.00000 90 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 91 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 92 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 96 2S -0.00045 -0.00034 -0.00026 -0.00050 0.00000 97 2PX -0.00015 -0.00004 0.00007 -0.00014 0.00000 98 2PY -0.00095 -0.00022 -0.00062 -0.00021 0.00000 99 2PZ 0.00006 -0.00046 0.00039 0.00004 0.00000 100 3S -0.00177 0.00011 -0.00123 -0.00072 0.00000 101 3PX -0.00094 -0.00059 0.00116 -0.00159 -0.00002 102 3PY -0.00113 0.00097 -0.00044 0.00065 0.00003 103 3PZ -0.00043 -0.00094 -0.00006 -0.00004 0.00000 104 4XX -0.00001 -0.00002 0.00002 0.00001 0.00000 105 4YY 0.00004 -0.00001 0.00005 -0.00001 0.00000 106 4ZZ 0.00001 0.00007 -0.00006 0.00003 0.00000 107 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 108 4XZ 0.00002 0.00004 -0.00003 0.00002 0.00000 109 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 110 10 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 111 2S -0.00029 -0.00001 -0.00018 -0.00034 0.00000 112 2PX -0.00025 -0.00021 0.00040 -0.00111 0.00000 113 2PY -0.00006 -0.00025 0.00006 -0.00014 0.00000 114 2PZ -0.00076 -0.00064 -0.00004 -0.00150 0.00000 115 3S -0.00137 -0.00085 -0.00060 -0.00140 -0.00001 116 3PX -0.00201 0.00035 0.00170 -0.00578 -0.00002 117 3PY -0.00061 -0.00127 0.00008 -0.00167 -0.00001 118 3PZ -0.00297 -0.00405 0.00132 -0.00531 -0.00003 119 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 120 4YY 0.00001 -0.00001 0.00001 0.00001 0.00000 121 4ZZ -0.00001 0.00001 -0.00002 0.00003 0.00000 122 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 123 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 124 4YZ 0.00001 -0.00001 0.00001 0.00002 0.00000 125 11 C 1S 0.00001 0.00002 0.00000 0.00007 0.00000 126 2S 0.00020 -0.00076 0.00000 -0.00059 0.00000 127 2PX -0.00047 -0.00013 0.00000 -0.00077 0.00000 128 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 129 2PZ 0.00027 -0.00205 0.00000 -0.00030 0.00000 130 3S 0.00091 0.00102 0.00000 0.00016 -0.00005 131 3PX -0.00256 0.00031 0.00000 -0.00388 0.00002 132 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 133 3PZ -0.00279 -0.00316 -0.00001 -0.00336 -0.00010 134 4XX -0.00001 -0.00001 0.00000 -0.00008 0.00000 135 4YY -0.00004 -0.00004 0.00000 -0.00009 0.00000 136 4ZZ 0.00011 0.00019 0.00000 0.00031 0.00000 137 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 138 4XZ 0.00002 0.00002 0.00000 0.00013 0.00000 139 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 140 12 C 1S 0.00019 0.00012 0.00002 0.00000 0.00000 141 2S 0.00029 -0.00169 -0.00074 0.00158 0.00006 142 2PX 0.00460 0.00512 0.00207 0.00947 0.00009 143 2PY 0.00173 0.00186 0.00040 0.00127 0.00004 144 2PZ 0.00043 0.00771 0.00164 0.00119 0.00017 145 3S 0.00510 -0.00093 -0.00038 0.00746 0.00083 146 3PX 0.00666 0.00518 0.00356 0.01397 0.00048 147 3PY 0.00275 0.00187 -0.00003 0.00240 0.00027 148 3PZ 0.00512 0.01335 0.00296 -0.00059 0.00084 149 4XX 0.00023 0.00045 0.00016 0.00034 0.00000 150 4YY -0.00026 -0.00031 0.00000 -0.00010 0.00000 151 4ZZ 0.00013 0.00028 -0.00003 -0.00001 0.00000 152 4XY 0.00005 0.00004 0.00000 0.00008 0.00000 153 4XZ 0.00025 0.00028 0.00010 0.00009 -0.00001 154 4YZ 0.00002 0.00010 -0.00002 0.00001 0.00000 155 13 C 1S 0.00002 0.00006 0.00000 0.00000 0.00000 156 2S -0.00055 -0.00058 -0.00002 -0.00015 0.00000 157 2PX -0.00145 -0.00096 -0.00007 -0.00041 0.00002 158 2PY 0.00001 -0.00001 -0.00007 0.00000 0.00000 159 2PZ -0.00015 -0.00002 -0.00001 -0.00008 0.00000 160 3S -0.00380 -0.00359 -0.00009 -0.00072 0.00000 161 3PX -0.00531 -0.00076 -0.00013 -0.00092 0.00015 162 3PY 0.00012 0.00012 -0.00042 0.00001 0.00000 163 3PZ -0.00036 -0.00004 -0.00001 -0.00082 0.00004 164 4XX 0.00021 0.00051 0.00001 0.00009 0.00000 165 4YY -0.00003 -0.00012 0.00000 -0.00001 0.00000 166 4ZZ -0.00004 -0.00014 0.00000 -0.00001 0.00000 167 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00005 0.00033 0.00002 0.00007 0.00000 172 15 H 1S 0.00003 0.00000 0.00005 -0.00001 0.00000 173 2S 0.00066 0.00005 0.00074 0.00002 0.00000 174 16 H 1S -0.00086 -0.00095 0.00036 -0.00025 0.00000 175 2S -0.00526 -0.00376 0.00076 -0.00182 -0.00006 176 17 H 1S -0.00053 -0.00048 -0.00017 0.00010 0.00000 177 2S -0.00250 -0.00217 -0.00065 0.00063 -0.00006 178 18 H 1S -0.00001 0.00004 0.00002 -0.00003 0.00000 179 2S -0.00027 0.00048 0.00021 0.00005 0.00000 180 19 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 181 2S 0.00019 -0.00005 0.00018 0.00019 0.00000 182 20 H 1S 0.05123 0.00404 0.01226 0.02206 -0.00146 183 2S 0.02964 -0.00037 0.00789 0.02379 -0.00268 184 21 H 1S -0.00373 -0.00007 -0.00411 0.00000 0.00000 185 2S -0.01292 -0.00012 -0.00998 -0.00028 0.00026 186 22 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 187 2S 0.00068 0.00146 0.00014 0.00034 0.00000 188 23 H 1S 0.00003 0.00002 -0.00005 -0.00001 0.00000 189 2S 0.00050 0.00095 -0.00070 -0.00016 0.00001 41 42 43 44 45 41 4YY 0.00119 42 4ZZ -0.00005 0.00147 43 4XY 0.00000 0.00000 0.00154 44 4XZ 0.00000 0.00000 0.00000 0.00159 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00012 -0.00001 -0.00005 0.00000 50 6 O 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00002 51 2S -0.00016 -0.00001 0.00098 0.00127 0.00040 52 2PX -0.00043 0.00089 0.00071 0.00313 0.00088 53 2PY 0.00014 0.00010 0.00022 0.00094 0.00011 54 2PZ -0.00025 -0.00025 0.00101 -0.00018 -0.00003 55 3S -0.00001 -0.00012 0.00120 0.00092 0.00062 56 3PX -0.00129 0.00280 0.00014 0.00122 0.00055 57 3PY -0.00053 0.00019 0.00072 0.00067 0.00036 58 3PZ -0.00084 -0.00159 0.00062 0.00019 0.00005 59 4XX -0.00001 0.00005 0.00003 0.00007 -0.00001 60 4YY -0.00004 0.00001 0.00002 0.00008 0.00001 61 4ZZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 62 4XY 0.00001 0.00001 -0.00001 0.00014 -0.00002 63 4XZ -0.00002 -0.00001 0.00003 0.00003 -0.00001 64 4YZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 68 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 70 3S 0.00012 0.00002 0.00001 -0.00002 0.00001 71 3PX 0.00012 0.00007 0.00010 0.00000 0.00007 72 3PY 0.00034 0.00001 0.00016 -0.00003 0.00008 73 3PZ 0.00003 -0.00003 0.00003 0.00001 -0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00001 -0.00001 -0.00001 0.00000 86 3PX -0.00002 0.00001 -0.00001 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00002 -0.00001 0.00001 0.00001 0.00003 101 3PX 0.00002 0.00000 0.00005 -0.00002 0.00008 102 3PY 0.00001 -0.00003 0.00003 0.00002 0.00003 103 3PZ 0.00001 -0.00001 0.00006 -0.00001 0.00002 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00001 0.00000 -0.00002 0.00000 116 3PX 0.00000 0.00007 0.00000 0.00000 -0.00001 117 3PY 0.00001 0.00000 0.00000 -0.00001 0.00001 118 3PZ -0.00002 0.00008 0.00000 -0.00001 -0.00001 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 130 3S -0.00001 0.00011 0.00000 -0.00001 0.00000 131 3PX -0.00004 0.00017 0.00000 0.00004 0.00000 132 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00004 133 3PZ -0.00004 0.00030 0.00000 0.00008 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00001 0.00000 0.00002 0.00008 0.00002 142 2PX -0.00002 -0.00001 0.00004 0.00023 0.00002 143 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 144 2PZ -0.00001 -0.00003 0.00004 0.00010 0.00001 145 3S -0.00021 -0.00033 0.00000 0.00024 0.00004 146 3PX -0.00021 -0.00004 0.00005 0.00033 0.00011 147 3PY -0.00005 -0.00013 0.00005 0.00009 0.00001 148 3PZ -0.00022 -0.00017 0.00007 0.00010 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00003 0.00000 0.00001 0.00000 161 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 162 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 163 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00011 -0.00003 0.00000 -0.00001 0.00003 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00001 0.00002 0.00000 0.00003 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00012 0.00129 0.00087 0.00053 0.00373 183 2S 0.00014 0.00239 0.00017 0.00010 0.00067 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 185 2S -0.00032 0.00024 0.00001 0.00001 0.00019 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22324 47 2S 0.11443 0.16799 48 5 H 1S -0.00058 -0.01052 0.22308 49 2S -0.01033 -0.03824 0.11456 0.17391 50 6 O 1S 0.00000 0.00005 0.00000 0.00004 2.07617 51 2S -0.00005 -0.00099 -0.00004 -0.00057 -0.04172 52 2PX -0.00021 -0.00515 0.00002 0.00078 0.00000 53 2PY -0.00004 -0.00128 -0.00003 -0.00108 0.00000 54 2PZ 0.00002 0.00057 -0.00024 -0.00659 0.00000 55 3S -0.00172 -0.00258 -0.00168 -0.00387 -0.04186 56 3PX -0.00479 -0.02013 0.00059 0.00383 0.00000 57 3PY -0.00061 -0.00400 -0.00057 -0.00369 0.00000 58 3PZ 0.00046 0.00267 -0.00580 -0.02609 0.00000 59 4XX 0.00010 0.00073 -0.00001 -0.00022 -0.00052 60 4YY 0.00000 -0.00033 0.00000 -0.00021 -0.00042 61 4ZZ -0.00001 -0.00020 0.00008 0.00070 -0.00044 62 4XY 0.00003 -0.00008 0.00000 0.00002 0.00000 63 4XZ 0.00000 0.00000 0.00002 0.00005 0.00000 64 4YZ 0.00000 0.00001 0.00002 -0.00013 0.00000 65 7 O 1S 0.00000 0.00005 0.00000 0.00004 0.00000 66 2S -0.00005 -0.00099 -0.00004 -0.00057 0.00000 67 2PX -0.00021 -0.00515 0.00002 0.00078 0.00000 68 2PY -0.00004 -0.00128 -0.00003 -0.00109 0.00000 69 2PZ 0.00002 0.00057 -0.00024 -0.00659 0.00000 70 3S -0.00172 -0.00258 -0.00168 -0.00387 -0.00001 71 3PX -0.00480 -0.02013 0.00059 0.00383 0.00000 72 3PY -0.00061 -0.00399 -0.00057 -0.00369 0.00002 73 3PZ 0.00046 0.00267 -0.00580 -0.02608 0.00000 74 4XX 0.00010 0.00073 -0.00001 -0.00022 0.00000 75 4YY 0.00000 -0.00033 0.00000 -0.00021 0.00000 76 4ZZ -0.00001 -0.00020 0.00008 0.00070 0.00000 77 4XY 0.00003 -0.00008 0.00000 0.00002 0.00000 78 4XZ 0.00000 0.00000 0.00002 0.00005 0.00000 79 4YZ 0.00000 0.00001 0.00002 -0.00013 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 86 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00007 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 99 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 100 3S 0.00000 -0.00005 0.00002 0.00066 0.00000 101 3PX 0.00000 -0.00005 0.00001 0.00050 0.00000 102 3PY 0.00000 -0.00003 0.00002 0.00041 0.00000 103 3PZ 0.00000 -0.00001 -0.00001 -0.00027 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 112 2PX 0.00000 0.00001 0.00000 0.00050 0.00000 113 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00004 -0.00015 -0.00179 0.00000 116 3PX 0.00000 0.00032 -0.00044 0.00120 0.00000 117 3PY 0.00000 0.00001 0.00001 -0.00005 0.00000 118 3PZ 0.00000 0.00008 0.00000 -0.00002 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 127 2PX 0.00000 0.00001 0.00000 0.00050 0.00000 128 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00004 -0.00015 -0.00179 0.00000 131 3PX 0.00000 0.00032 -0.00044 0.00120 0.00000 132 3PY 0.00000 0.00001 0.00001 -0.00005 0.00000 133 3PZ 0.00000 0.00008 0.00000 -0.00002 0.00001 134 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00001 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00007 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 144 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 145 3S 0.00000 -0.00005 0.00002 0.00066 0.00000 146 3PX 0.00000 -0.00005 0.00001 0.00050 0.00000 147 3PY 0.00000 -0.00003 0.00002 0.00041 0.00000 148 3PZ 0.00000 -0.00001 -0.00001 -0.00027 0.00001 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 161 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00013 0.00000 179 2S 0.00000 0.00000 0.00004 0.00095 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00013 0.00000 181 2S 0.00000 0.00000 0.00004 0.00095 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 183 2S 0.00000 0.00007 -0.00001 -0.00033 0.00015 184 21 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 185 2S 0.00000 0.00007 -0.00001 -0.00033 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.50326 52 2PX 0.00000 0.62836 53 2PY 0.00000 0.00000 0.65651 54 2PZ 0.00000 0.00000 0.00000 0.73531 55 3S 0.45924 0.00000 0.00000 0.00000 0.77283 56 3PX 0.00000 0.19521 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21213 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.24569 0.00000 59 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 60 4YY -0.00451 0.00000 0.00000 0.00000 -0.01264 61 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00033 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00001 0.00000 -0.00007 0.00000 -0.00094 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00033 0.00000 -0.00094 0.00000 0.00578 71 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 72 3PY -0.00053 0.00000 -0.00573 0.00000 -0.00440 73 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YY 0.00000 0.00000 0.00001 0.00000 -0.00025 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00001 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00001 -0.00001 0.00000 0.00000 -0.00009 101 3PX 0.00001 0.00002 0.00001 0.00000 0.00003 102 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00010 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00002 0.00001 0.00000 0.00000 0.00017 116 3PX -0.00001 0.00006 -0.00002 0.00010 -0.00013 117 3PY 0.00001 0.00000 -0.00001 0.00000 -0.00001 118 3PZ 0.00002 0.00005 0.00000 0.00002 0.00011 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 127 2PX 0.00000 0.00000 0.00000 0.00000 -0.00014 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 130 3S -0.00010 0.00018 0.00001 0.00029 -0.00057 131 3PX -0.00008 -0.00018 -0.00004 0.00008 -0.00076 132 3PY 0.00000 -0.00001 -0.00001 -0.00003 0.00000 133 3PZ -0.00013 0.00017 -0.00003 0.00031 -0.00062 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 142 2PX 0.00000 -0.00003 0.00000 -0.00001 -0.00058 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 145 3S 0.00010 -0.00087 -0.00003 -0.00029 -0.00076 146 3PX -0.00012 -0.00197 0.00004 -0.00035 -0.00178 147 3PY 0.00004 -0.00011 -0.00004 -0.00004 0.00010 148 3PZ -0.00009 -0.00039 -0.00001 0.00022 -0.00063 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00001 0.00000 0.00000 0.00007 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00023 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00009 0.00003 0.00008 0.00001 0.00068 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00000 0.00000 0.00004 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00024 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S -0.00006 -0.00004 -0.00001 -0.00014 -0.00289 183 2S -0.00219 -0.00058 -0.00015 -0.00327 -0.01223 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 185 2S 0.00002 0.00007 0.00013 0.00000 0.00004 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.25206 57 3PY 0.00000 0.27433 58 3PZ 0.00000 0.00000 0.33509 59 4XX 0.00000 0.00000 0.00000 0.00095 60 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 61 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00053 0.00000 0.00000 0.00000 67 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00573 0.00000 0.00000 0.00001 69 2PZ 0.00000 0.00000 0.00008 0.00000 0.00000 70 3S 0.00000 -0.00440 0.00000 -0.00001 -0.00025 71 3PX -0.00040 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.02410 0.00000 -0.00008 0.00004 73 3PZ 0.00000 0.00000 0.00110 0.00000 0.00000 74 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00004 0.00000 0.00000 0.00003 76 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 77 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00010 0.00001 -0.00001 0.00000 0.00000 86 3PX 0.00003 0.00004 0.00000 0.00000 0.00000 87 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 88 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00004 -0.00009 -0.00001 0.00000 0.00000 101 3PX 0.00025 0.00008 0.00003 0.00000 0.00000 102 3PY -0.00023 0.00002 -0.00006 0.00000 0.00000 103 3PZ 0.00002 0.00001 0.00003 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00004 -0.00003 0.00006 0.00000 0.00000 113 2PY 0.00000 -0.00001 0.00001 0.00000 0.00000 114 2PZ 0.00003 0.00000 0.00001 0.00000 0.00000 115 3S 0.00011 0.00008 0.00001 0.00000 0.00000 116 3PX 0.00073 -0.00038 0.00118 -0.00001 -0.00001 117 3PY 0.00007 -0.00006 0.00006 0.00000 0.00000 118 3PZ 0.00048 -0.00003 0.00020 -0.00001 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00012 0.00000 -0.00008 0.00000 0.00000 127 2PX -0.00028 -0.00004 -0.00008 0.00000 0.00000 128 2PY -0.00001 -0.00001 -0.00001 0.00000 0.00000 129 2PZ -0.00020 -0.00003 0.00003 0.00000 0.00000 130 3S 0.00160 0.00005 0.00200 0.00002 0.00000 131 3PX -0.00068 -0.00039 0.00100 -0.00001 -0.00005 132 3PY -0.00007 -0.00006 -0.00014 0.00000 0.00000 133 3PZ 0.00121 -0.00021 0.00138 0.00000 -0.00002 134 4XX 0.00003 0.00000 0.00002 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ -0.00004 0.00000 -0.00002 0.00000 0.00000 137 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 138 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 141 2S -0.00045 0.00000 -0.00006 0.00000 0.00000 142 2PX -0.00250 0.00000 -0.00049 0.00001 0.00000 143 2PY -0.00005 -0.00002 -0.00001 0.00000 0.00000 144 2PZ -0.00023 0.00000 0.00011 0.00000 0.00000 145 3S -0.00682 -0.00016 -0.00190 -0.00001 0.00004 146 3PX -0.01004 0.00021 -0.00202 0.00020 -0.00006 147 3PY -0.00059 -0.00032 -0.00017 0.00000 0.00000 148 3PZ -0.00203 -0.00006 0.00198 0.00003 0.00001 149 4XX 0.00012 0.00000 0.00002 0.00000 0.00000 150 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00023 -0.00003 -0.00003 0.00000 0.00000 161 3PX 0.00022 -0.00004 -0.00003 -0.00001 0.00000 162 3PY 0.00005 0.00001 0.00000 0.00000 0.00000 163 3PZ 0.00005 0.00000 0.00010 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S -0.00001 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 175 2S 0.00025 0.00051 0.00013 -0.00002 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00020 0.00000 -0.00006 0.00000 0.00000 178 18 H 1S -0.00001 0.00000 -0.00004 0.00000 0.00000 179 2S 0.00005 0.00000 -0.00013 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00002 0.00001 -0.00003 0.00000 0.00000 182 20 H 1S -0.00009 -0.00014 -0.00282 0.00004 0.00000 183 2S 0.00107 -0.00039 -0.01203 0.00008 0.00015 184 21 H 1S 0.00002 0.00003 0.00000 0.00000 0.00000 185 2S 0.00060 0.00116 -0.00002 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00071 62 4XY 0.00000 0.00152 63 4XZ 0.00000 0.00000 0.00049 64 4YZ 0.00000 0.00000 0.00000 0.00141 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07617 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04172 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04186 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00052 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00044 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 117 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00001 0.00000 0.00000 0.00000 0.00001 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.00001 0.00000 0.00001 0.00001 0.00000 131 3PX 0.00003 0.00000 0.00006 -0.00001 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00001 0.00000 0.00002 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00001 0.00001 0.00000 0.00000 0.00000 146 3PX -0.00005 0.00002 0.00004 0.00000 0.00000 147 3PY 0.00000 -0.00002 0.00000 -0.00001 0.00000 148 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00006 0.00001 0.00007 0.00001 0.00000 183 2S 0.00042 0.00003 0.00010 0.00004 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 0.00000 0.00000 0.00000 0.00015 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.50326 67 2PX 0.00000 0.62837 68 2PY 0.00000 0.00000 0.65651 69 2PZ 0.00000 0.00000 0.00000 0.73531 70 3S 0.45924 0.00000 0.00000 0.00000 0.77284 71 3PX 0.00000 0.19521 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21213 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.24568 0.00000 74 4XX -0.00122 0.00000 0.00000 0.00000 -0.00257 75 4YY -0.00451 0.00000 0.00000 0.00000 -0.01264 76 4ZZ -0.00397 0.00000 0.00000 0.00000 -0.00592 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00001 0.00000 0.00000 0.00007 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00023 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 97 2PX 0.00000 -0.00003 0.00000 -0.00001 -0.00058 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 3S 0.00010 -0.00087 -0.00003 -0.00029 -0.00076 101 3PX -0.00012 -0.00198 0.00004 -0.00035 -0.00178 102 3PY 0.00004 -0.00011 -0.00004 -0.00004 0.00010 103 3PZ -0.00009 -0.00039 -0.00001 0.00022 -0.00063 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 112 2PX 0.00000 0.00000 0.00000 0.00000 -0.00014 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 115 3S -0.00010 0.00018 0.00001 0.00029 -0.00057 116 3PX -0.00008 -0.00018 -0.00004 0.00008 -0.00076 117 3PY 0.00000 -0.00001 -0.00001 -0.00003 0.00000 118 3PZ -0.00013 0.00017 -0.00003 0.00031 -0.00062 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00002 0.00001 0.00000 0.00000 0.00017 131 3PX -0.00001 0.00006 -0.00002 0.00010 -0.00013 132 3PY 0.00001 0.00000 -0.00001 0.00000 -0.00001 133 3PZ 0.00002 0.00005 0.00000 0.00002 0.00011 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S -0.00001 -0.00001 0.00000 0.00000 -0.00009 146 3PX 0.00001 0.00002 0.00001 0.00000 0.00003 147 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00010 148 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00001 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 173 2S 0.00009 0.00003 0.00008 0.00001 0.00068 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 0.00000 0.00000 0.00000 0.00024 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00002 0.00007 0.00013 0.00000 0.00005 184 21 H 1S -0.00006 -0.00004 -0.00001 -0.00014 -0.00289 185 2S -0.00219 -0.00058 -0.00015 -0.00327 -0.01223 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00004 71 72 73 74 75 71 3PX 0.25207 72 3PY 0.00000 0.27433 73 3PZ 0.00000 0.00000 0.33508 74 4XX 0.00000 0.00000 0.00000 0.00095 75 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 76 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00005 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00023 -0.00003 -0.00003 0.00000 0.00000 86 3PX 0.00022 -0.00004 -0.00003 -0.00001 0.00000 87 3PY 0.00005 0.00001 0.00000 0.00000 0.00000 88 3PZ 0.00005 0.00000 0.00010 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S -0.00045 0.00000 -0.00006 0.00000 0.00000 97 2PX -0.00249 0.00000 -0.00049 0.00001 0.00000 98 2PY -0.00005 -0.00002 -0.00001 0.00000 0.00000 99 2PZ -0.00023 0.00000 0.00011 0.00000 0.00000 100 3S -0.00682 -0.00016 -0.00190 -0.00001 0.00004 101 3PX -0.01004 0.00021 -0.00202 0.00020 -0.00006 102 3PY -0.00059 -0.00032 -0.00017 0.00000 0.00000 103 3PZ -0.00203 -0.00006 0.00198 0.00003 0.00001 104 4XX 0.00012 0.00000 0.00002 0.00000 0.00000 105 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00012 0.00000 -0.00008 0.00000 0.00000 112 2PX -0.00028 -0.00004 -0.00008 0.00000 0.00000 113 2PY -0.00001 -0.00001 -0.00001 0.00000 0.00000 114 2PZ -0.00020 -0.00003 0.00003 0.00000 0.00000 115 3S 0.00160 0.00005 0.00200 0.00002 0.00000 116 3PX -0.00068 -0.00039 0.00100 -0.00001 -0.00005 117 3PY -0.00007 -0.00006 -0.00014 0.00000 0.00000 118 3PZ 0.00121 -0.00021 0.00138 0.00000 -0.00002 119 4XX 0.00003 0.00000 0.00002 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ -0.00004 0.00000 -0.00002 0.00000 0.00000 122 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 123 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00001 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00004 -0.00003 0.00006 0.00000 0.00000 128 2PY 0.00000 -0.00001 0.00001 0.00000 0.00000 129 2PZ 0.00003 0.00000 0.00001 0.00000 0.00000 130 3S 0.00011 0.00008 0.00001 0.00000 0.00000 131 3PX 0.00073 -0.00038 0.00118 -0.00001 -0.00001 132 3PY 0.00007 -0.00006 0.00006 0.00000 0.00000 133 3PZ 0.00048 -0.00003 0.00020 -0.00001 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S -0.00004 -0.00009 -0.00001 0.00000 0.00000 146 3PX 0.00025 0.00008 0.00003 0.00000 0.00000 147 3PY -0.00023 0.00002 -0.00006 0.00000 0.00000 148 3PZ 0.00002 0.00001 0.00003 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00010 0.00001 -0.00001 0.00000 0.00000 161 3PX 0.00003 0.00004 0.00000 0.00000 0.00000 162 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 163 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S -0.00003 0.00000 0.00000 0.00000 0.00000 172 15 H 1S -0.00005 -0.00001 0.00000 0.00000 0.00000 173 2S 0.00025 0.00051 0.00013 -0.00002 -0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00001 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 0.00001 -0.00003 0.00000 0.00000 180 19 H 1S -0.00001 0.00000 -0.00004 0.00000 0.00000 181 2S 0.00005 0.00000 -0.00013 0.00000 0.00000 182 20 H 1S 0.00002 0.00003 0.00000 0.00000 0.00000 183 2S 0.00060 0.00116 -0.00002 0.00000 0.00002 184 21 H 1S -0.00009 -0.00014 -0.00282 0.00004 0.00000 185 2S 0.00107 -0.00039 -0.01203 0.00008 0.00015 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00020 0.00000 -0.00006 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00071 77 4XY 0.00000 0.00152 78 4XZ 0.00000 0.00000 0.00049 79 4YZ 0.00000 0.00000 0.00000 0.00141 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 2.05115 81 2S 0.00000 0.00000 0.00000 0.00000 -0.01174 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 -0.03505 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00132 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00122 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00138 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00020 97 2PX 0.00000 0.00000 0.00000 0.00000 -0.00065 98 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00047 100 3S 0.00001 0.00001 0.00000 0.00000 0.00006 101 3PX -0.00005 0.00002 0.00004 0.00000 -0.00023 102 3PY 0.00000 -0.00002 0.00000 -0.00001 -0.00022 103 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00027 104 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 108 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00001 0.00000 0.00001 0.00001 0.00002 116 3PX 0.00003 0.00000 0.00006 -0.00001 0.00009 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00001 0.00000 0.00002 0.00000 0.00004 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00000 0.00000 0.00002 131 3PX 0.00002 0.00000 0.00000 0.00000 0.00002 132 3PY 0.00001 0.00000 0.00000 0.00000 0.00001 133 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 147 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00115 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00035 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 -0.00135 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 -0.00012 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00154 171 2S 0.00000 0.00000 0.00000 0.00000 -0.00059 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00017 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00011 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00001 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00006 0.00001 0.00007 0.00001 0.00000 185 2S 0.00042 0.00003 0.00010 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00015 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00159 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00053 81 82 83 84 85 81 2S 0.30652 82 2PX 0.00000 0.39666 83 2PY 0.00000 0.00000 0.38323 84 2PZ 0.00000 0.00000 0.00000 0.39948 85 3S 0.23273 0.00000 0.00000 0.00000 0.32373 86 3PX 0.00000 0.10699 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.09883 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.10111 0.00000 89 4XX -0.00179 0.00000 0.00000 0.00000 -0.00041 90 4YY -0.00379 0.00000 0.00000 0.00000 -0.00329 91 4ZZ -0.00076 0.00000 0.00000 0.00000 -0.00035 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00021 -0.00081 -0.00019 -0.00047 0.00046 96 2S 0.00526 0.01639 0.00388 0.00908 0.00527 97 2PX 0.01251 0.01542 0.00936 0.01928 0.01421 98 2PY 0.00420 0.00963 -0.00062 0.00520 0.00999 99 2PZ 0.00914 0.02105 0.00449 0.00372 0.01299 100 3S 0.00388 0.01297 0.00264 0.01103 -0.00920 101 3PX 0.00558 0.00132 0.00523 0.00697 0.00006 102 3PY 0.00301 0.00127 -0.00128 0.00176 0.00604 103 3PZ 0.00453 0.00978 0.00241 -0.00164 0.00745 104 4XX 0.00073 -0.00076 0.00054 0.00115 0.00186 105 4YY -0.00027 -0.00031 -0.00005 -0.00020 -0.00154 106 4ZZ -0.00002 0.00022 0.00016 -0.00049 0.00016 107 4XY 0.00046 0.00041 0.00005 0.00056 0.00022 108 4XZ 0.00104 0.00065 0.00056 0.00004 0.00071 109 4YZ 0.00035 0.00066 0.00002 0.00011 0.00022 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 111 2S -0.00004 -0.00008 0.00000 -0.00016 -0.00066 112 2PX -0.00009 0.00002 0.00000 -0.00019 -0.00255 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 114 2PZ -0.00012 -0.00031 0.00000 -0.00028 -0.00116 115 3S -0.00047 0.00035 -0.00002 -0.00160 0.00222 116 3PX -0.00146 0.00045 0.00002 -0.00203 -0.00920 117 3PY -0.00004 -0.00005 0.00016 -0.00013 -0.00015 118 3PZ -0.00043 0.00016 -0.00003 -0.00095 0.00283 119 4XX 0.00000 0.00000 0.00000 0.00002 0.00008 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00012 121 4ZZ 0.00001 0.00003 0.00000 0.00002 0.00015 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00001 0.00003 0.00000 0.00004 0.00009 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 126 2S 0.00000 0.00000 0.00000 -0.00001 -0.00041 127 2PX -0.00001 -0.00001 0.00001 -0.00002 -0.00039 128 2PY 0.00000 -0.00001 0.00001 -0.00001 -0.00030 129 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00020 130 3S -0.00039 -0.00086 -0.00022 -0.00060 -0.00439 131 3PX -0.00043 -0.00038 0.00026 -0.00047 -0.00237 132 3PY -0.00016 -0.00031 0.00009 -0.00065 -0.00184 133 3PZ -0.00004 -0.00048 -0.00050 0.00004 -0.00024 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 136 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 137 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 139 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 141 2S -0.00002 -0.00003 -0.00012 -0.00002 -0.00048 142 2PX -0.00003 -0.00002 -0.00014 -0.00002 0.00041 143 2PY -0.00009 -0.00003 -0.00029 -0.00002 -0.00370 144 2PZ -0.00002 -0.00002 -0.00005 0.00000 -0.00071 145 3S -0.00030 0.00033 -0.00118 -0.00024 -0.00179 146 3PX -0.00026 -0.00005 -0.00111 -0.00020 0.00240 147 3PY -0.00097 0.00142 -0.00106 0.00046 -0.00730 148 3PZ -0.00048 -0.00069 -0.00081 0.00006 -0.00371 149 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00008 150 4YY 0.00001 0.00000 0.00005 0.00000 0.00029 151 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00008 152 4XY 0.00000 0.00000 0.00004 0.00000 0.00005 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 154 4YZ 0.00000 0.00000 0.00002 0.00000 0.00001 155 13 C 1S -0.00015 0.00000 -0.00115 0.00000 0.00035 156 2S 0.00397 0.00000 0.02418 0.00000 0.00318 157 2PX 0.00000 0.00038 0.00000 0.00000 0.00000 158 2PY 0.02418 0.00000 0.07982 0.00000 0.02780 159 2PZ 0.00000 0.00000 0.00000 0.00030 0.00000 160 3S 0.00318 0.00000 0.02779 0.00000 -0.00832 161 3PX 0.00000 -0.00172 0.00000 0.00000 0.00000 162 3PY 0.01981 0.00000 0.03352 0.00000 0.01463 163 3PZ 0.00000 0.00000 0.00000 -0.00105 0.00000 164 4XX -0.00025 0.00000 -0.00065 0.00000 -0.00141 165 4YY 0.00268 0.00000 0.00261 0.00000 0.00399 166 4ZZ -0.00024 0.00000 -0.00066 0.00000 -0.00076 167 4XY 0.00000 0.00116 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00118 0.00000 170 14 H 1S 0.02607 0.07269 0.00939 0.01241 0.03098 171 2S 0.00979 0.04903 0.00578 0.00830 0.00324 172 15 H 1S -0.00012 -0.00019 -0.00029 -0.00008 -0.00437 173 2S -0.00240 -0.00316 -0.00449 -0.00120 -0.01596 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 175 2S 0.00007 0.00003 0.00030 0.00001 0.00141 176 17 H 1S -0.00012 0.00000 -0.00035 -0.00014 -0.00157 177 2S -0.00196 -0.00005 -0.00512 -0.00186 -0.00363 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 181 2S 0.00008 0.00017 0.00001 0.00022 0.00129 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 183 2S 0.00003 0.00001 -0.00002 -0.00003 0.00067 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00046 185 2S -0.00018 -0.00007 0.00004 0.00025 -0.00187 186 22 H 1S -0.00013 -0.00013 -0.00032 -0.00003 -0.00221 187 2S -0.00246 -0.00141 -0.00469 -0.00047 -0.01003 188 23 H 1S 0.02648 0.00050 0.01124 0.08408 0.03103 189 2S 0.00943 0.00042 0.00731 0.05745 0.00189 86 87 88 89 90 86 3PX 0.09297 87 3PY 0.00000 0.08647 88 3PZ 0.00000 0.00000 0.08271 89 4XX 0.00000 0.00000 0.00000 0.00153 90 4YY 0.00000 0.00000 0.00000 -0.00013 0.00127 91 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00011 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00074 -0.00021 -0.00038 -0.00002 0.00000 96 2S 0.01273 0.00169 0.00714 0.00048 -0.00018 97 2PX 0.00184 0.00641 0.01299 -0.00069 -0.00020 98 2PY 0.00589 0.00054 0.00306 0.00047 -0.00006 99 2PZ 0.01210 0.00234 -0.00201 0.00111 -0.00014 100 3S 0.00556 -0.00043 0.00618 0.00151 -0.00038 101 3PX -0.00475 0.00523 0.00738 -0.00125 0.00007 102 3PY 0.00058 -0.00005 0.00054 0.00055 -0.00037 103 3PZ 0.00672 0.00065 -0.00174 0.00146 -0.00036 104 4XX -0.00063 0.00051 0.00099 0.00007 -0.00004 105 4YY -0.00070 -0.00035 -0.00040 -0.00003 0.00002 106 4ZZ 0.00061 0.00007 -0.00066 -0.00009 -0.00002 107 4XY 0.00002 0.00011 0.00014 -0.00002 0.00000 108 4XZ 0.00003 0.00017 0.00000 0.00000 -0.00003 109 4YZ 0.00019 0.00003 -0.00002 0.00000 0.00000 110 10 C 1S 0.00006 0.00000 0.00010 0.00000 0.00000 111 2S -0.00109 0.00003 -0.00166 0.00000 0.00000 112 2PX 0.00014 0.00006 -0.00039 -0.00002 0.00000 113 2PY 0.00003 0.00011 -0.00001 0.00000 0.00000 114 2PZ -0.00344 0.00005 -0.00190 0.00001 0.00000 115 3S 0.00148 0.00006 -0.00185 -0.00004 -0.00007 116 3PX 0.00060 0.00013 -0.00171 -0.00025 -0.00001 117 3PY -0.00004 0.00099 -0.00019 -0.00001 0.00000 118 3PZ -0.00115 -0.00005 -0.00104 0.00012 -0.00007 119 4XX 0.00007 0.00000 0.00019 0.00000 0.00000 120 4YY -0.00009 0.00000 -0.00010 0.00000 0.00000 121 4ZZ 0.00020 0.00000 0.00009 0.00000 0.00000 122 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 123 4XZ 0.00010 0.00000 0.00014 0.00000 0.00000 124 4YZ -0.00001 -0.00006 0.00000 0.00000 0.00000 125 11 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 126 2S -0.00020 -0.00024 -0.00018 0.00000 0.00000 127 2PX -0.00009 0.00051 -0.00020 0.00000 0.00000 128 2PY -0.00046 0.00007 -0.00030 0.00000 0.00000 129 2PZ 0.00011 -0.00086 0.00004 0.00000 0.00000 130 3S -0.00341 -0.00133 -0.00199 -0.00001 0.00001 131 3PX -0.00037 0.00213 -0.00093 0.00003 -0.00004 132 3PY -0.00113 -0.00002 -0.00161 -0.00005 0.00003 133 3PZ -0.00128 -0.00241 0.00010 -0.00002 0.00000 134 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 135 4YY -0.00001 0.00004 -0.00001 0.00000 0.00000 136 4ZZ 0.00002 -0.00005 -0.00001 0.00000 0.00000 137 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4YZ -0.00003 0.00000 -0.00001 0.00000 0.00000 140 12 C 1S -0.00001 0.00009 0.00000 0.00000 0.00000 141 2S -0.00032 -0.00232 -0.00025 0.00000 0.00000 142 2PX -0.00005 -0.00098 -0.00008 0.00000 0.00000 143 2PY -0.00011 -0.00471 -0.00037 0.00000 0.00001 144 2PZ -0.00030 -0.00077 0.00008 0.00000 0.00001 145 3S 0.00133 -0.00436 -0.00087 -0.00003 0.00002 146 3PX 0.00054 -0.00073 -0.00032 0.00010 -0.00011 147 3PY 0.00252 -0.00396 0.00013 0.00000 0.00005 148 3PZ -0.00135 -0.00206 0.00050 -0.00003 0.00003 149 4XX 0.00000 -0.00019 -0.00002 0.00000 0.00000 150 4YY -0.00001 0.00058 0.00002 0.00000 0.00000 151 4ZZ -0.00002 -0.00009 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00013 0.00001 0.00000 0.00000 153 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 154 4YZ 0.00001 0.00005 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 -0.00135 0.00000 0.00000 -0.00012 156 2S 0.00000 0.01981 0.00000 -0.00025 0.00268 157 2PX -0.00172 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.03352 0.00000 -0.00065 0.00261 159 2PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 160 3S 0.00000 0.01463 0.00000 -0.00141 0.00399 161 3PX -0.00511 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.01389 0.00000 -0.00148 0.00187 163 3PZ 0.00000 0.00000 -0.00253 0.00000 0.00000 164 4XX 0.00000 -0.00148 0.00000 0.00000 -0.00001 165 4YY 0.00000 0.00187 0.00000 -0.00001 -0.00003 166 4ZZ 0.00000 -0.00133 0.00000 0.00000 -0.00002 167 4XY 0.00080 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00073 0.00000 0.00000 170 14 H 1S 0.05086 0.00702 0.00699 0.00413 -0.00084 171 2S 0.05233 0.00598 0.00682 0.00486 -0.00159 172 15 H 1S -0.00234 -0.00114 -0.00094 -0.00001 0.00005 173 2S -0.00737 -0.00496 -0.00275 -0.00024 0.00067 174 16 H 1S 0.00000 0.00025 0.00000 0.00000 0.00000 175 2S 0.00013 0.00311 0.00010 0.00000 0.00000 176 17 H 1S -0.00001 -0.00259 -0.00140 0.00000 0.00002 177 2S -0.00008 -0.00801 -0.00434 0.00026 -0.00016 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00004 -0.00001 -0.00007 0.00000 0.00000 180 19 H 1S 0.00012 0.00001 0.00008 0.00000 0.00000 181 2S 0.00155 0.00015 0.00141 0.00000 0.00000 182 20 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 183 2S -0.00021 -0.00007 -0.00023 0.00001 0.00000 184 21 H 1S -0.00025 -0.00009 -0.00032 0.00000 0.00000 185 2S 0.00064 0.00010 -0.00029 -0.00011 0.00001 186 22 H 1S -0.00151 -0.00178 -0.00010 0.00000 0.00003 187 2S -0.00401 -0.00596 -0.00085 -0.00005 -0.00006 188 23 H 1S 0.00035 0.00735 0.05359 -0.00096 -0.00082 189 2S 0.00052 0.00719 0.05451 -0.00314 -0.00129 91 92 93 94 95 91 4ZZ 0.00155 92 4XY 0.00000 0.00088 93 4XZ 0.00000 0.00000 0.00075 94 4YZ 0.00000 0.00000 0.00000 0.00093 95 9 C 1S 0.00000 -0.00003 -0.00007 -0.00002 2.05517 96 2S 0.00007 0.00055 0.00116 0.00032 -0.01302 97 2PX 0.00064 0.00041 0.00081 0.00063 0.00000 98 2PY 0.00011 0.00004 0.00061 0.00002 0.00000 99 2PZ -0.00046 0.00063 0.00008 0.00008 0.00000 100 3S -0.00059 0.00020 0.00049 0.00017 -0.03768 101 3PX 0.00141 0.00003 0.00004 0.00014 0.00000 102 3PY -0.00011 0.00018 0.00004 0.00008 0.00000 103 3PZ -0.00086 0.00016 -0.00001 0.00000 0.00000 104 4XX -0.00008 -0.00004 -0.00007 0.00002 -0.00096 105 4YY -0.00003 0.00000 -0.00002 0.00000 -0.00144 106 4ZZ 0.00003 -0.00001 0.00000 -0.00002 -0.00105 107 4XY -0.00002 0.00000 0.00003 0.00000 0.00000 108 4XZ 0.00001 0.00001 0.00002 -0.00001 0.00000 109 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00001 0.00000 -0.00058 112 2PX 0.00006 0.00000 0.00002 0.00000 -0.00017 113 2PY 0.00000 0.00000 0.00000 0.00000 -0.00061 114 2PZ 0.00003 0.00000 0.00003 0.00000 -0.00214 115 3S 0.00019 0.00000 0.00004 0.00000 0.00077 116 3PX 0.00049 0.00000 0.00004 0.00000 0.00021 117 3PY 0.00001 -0.00002 0.00000 -0.00004 -0.00044 118 3PZ 0.00006 0.00000 0.00006 0.00000 -0.00036 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00010 122 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 124 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00004 0.00001 -0.00003 -0.00001 -0.00003 131 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 132 3PY 0.00002 0.00000 -0.00002 0.00001 0.00009 133 3PZ 0.00005 0.00002 0.00000 -0.00001 -0.00010 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 143 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 144 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 145 3S 0.00002 0.00002 0.00000 0.00004 0.00008 146 3PX -0.00006 0.00001 0.00000 0.00005 0.00000 147 3PY -0.00003 0.00000 0.00002 0.00002 0.00012 148 3PZ 0.00003 0.00006 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00024 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00116 0.00000 0.00000 0.00000 158 2PY -0.00066 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00118 0.00000 160 3S -0.00076 0.00000 0.00000 0.00000 -0.00002 161 3PX 0.00000 0.00080 0.00000 0.00000 -0.00001 162 3PY -0.00133 0.00000 0.00000 0.00000 0.00009 163 3PZ 0.00000 0.00000 0.00000 0.00073 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 -0.00014 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 170 14 H 1S -0.00079 0.00152 0.00158 0.00022 0.00000 171 2S -0.00211 0.00034 0.00035 0.00006 0.00017 172 15 H 1S -0.00001 0.00003 0.00000 0.00001 -0.00196 173 2S -0.00013 0.00007 -0.00005 0.00003 -0.00122 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 177 2S -0.00008 0.00000 0.00000 0.00033 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00002 0.00000 0.00000 0.00000 0.00025 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00007 0.00000 0.00000 0.00000 0.00006 186 22 H 1S 0.00000 0.00006 0.00000 0.00001 0.00000 187 2S 0.00020 0.00028 -0.00001 0.00006 0.00000 188 23 H 1S 0.00563 0.00000 0.00005 0.00190 0.00000 189 2S 0.00598 0.00000 0.00000 0.00043 0.00017 96 97 98 99 100 96 2S 0.32316 97 2PX 0.00000 0.35994 98 2PY 0.00000 0.00000 0.40872 99 2PZ 0.00000 0.00000 0.00000 0.38741 100 3S 0.23764 0.00000 0.00000 0.00000 0.31795 101 3PX 0.00000 0.10673 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.07894 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.10154 0.00000 104 4XX -0.00810 0.00000 0.00000 0.00000 -0.00572 105 4YY 0.00102 0.00000 0.00000 0.00000 0.00250 106 4ZZ -0.00568 0.00000 0.00000 0.00000 -0.00548 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.00054 -0.00019 -0.00063 -0.00203 -0.00062 111 2S 0.01165 0.00306 0.00912 0.03058 0.01317 112 2PX 0.00256 0.00940 0.00032 0.01713 0.00072 113 2PY 0.00938 0.00141 -0.00045 0.02537 0.00611 114 2PZ 0.03103 0.01353 0.02417 0.03247 0.03379 115 3S 0.00450 0.00095 0.01001 0.01354 -0.01642 116 3PX -0.00032 0.01835 -0.00098 0.00730 -0.00311 117 3PY 0.00423 0.00039 0.00110 0.01386 0.00208 118 3PZ 0.01359 0.00486 0.00776 0.00066 0.01382 119 4XX -0.00032 0.00005 -0.00016 -0.00054 -0.00084 120 4YY -0.00043 -0.00007 -0.00024 -0.00065 -0.00069 121 4ZZ 0.00150 0.00067 0.00179 -0.00083 0.00222 122 4XY 0.00018 0.00022 0.00000 0.00048 0.00007 123 4XZ 0.00035 0.00073 0.00036 0.00039 0.00003 124 4YZ 0.00136 0.00045 -0.00002 0.00154 0.00071 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 126 2S -0.00010 -0.00001 -0.00025 -0.00015 -0.00118 127 2PX -0.00003 -0.00004 -0.00002 -0.00004 -0.00027 128 2PY -0.00031 -0.00001 -0.00052 -0.00035 -0.00173 129 2PZ -0.00004 -0.00003 -0.00005 -0.00004 -0.00161 130 3S -0.00089 0.00005 -0.00509 0.00134 -0.00103 131 3PX -0.00018 -0.00114 0.00001 0.00000 0.00001 132 3PY -0.00205 -0.00027 -0.00537 0.00097 -0.00372 133 3PZ 0.00057 -0.00015 0.00032 0.00043 -0.00096 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 135 4YY 0.00002 0.00001 0.00006 0.00002 0.00012 136 4ZZ 0.00000 0.00000 -0.00001 0.00001 0.00002 137 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 139 4YZ 0.00003 0.00001 0.00008 0.00003 0.00022 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00008 141 2S -0.00002 0.00000 -0.00007 0.00000 -0.00086 142 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 143 2PY -0.00007 0.00000 -0.00022 0.00000 -0.00126 144 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 145 3S -0.00086 0.00000 -0.00126 0.00000 -0.00482 146 3PX 0.00000 -0.00147 0.00000 0.00000 0.00000 147 3PY -0.00069 0.00000 0.00101 0.00000 -0.00173 148 3PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00001 0.00000 0.00002 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00002 -0.00003 -0.00009 -0.00002 -0.00030 157 2PX -0.00003 -0.00002 -0.00003 -0.00002 0.00033 158 2PY -0.00012 -0.00014 -0.00029 -0.00005 -0.00118 159 2PZ -0.00002 -0.00002 -0.00002 0.00000 -0.00024 160 3S -0.00048 0.00041 -0.00370 -0.00071 -0.00179 161 3PX -0.00032 -0.00005 -0.00011 -0.00030 0.00133 162 3PY -0.00232 -0.00098 -0.00471 -0.00077 -0.00436 163 3PZ -0.00025 -0.00008 -0.00037 0.00008 -0.00087 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 165 4YY 0.00000 0.00000 0.00001 0.00001 0.00002 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 167 4XY 0.00001 0.00001 0.00002 0.00001 0.00002 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00001 0.00001 0.00000 0.00004 170 14 H 1S -0.00019 -0.00045 -0.00001 -0.00004 -0.00058 171 2S -0.00331 -0.00769 -0.00007 -0.00015 0.00030 172 15 H 1S 0.03101 0.00194 0.09569 0.00083 0.04283 173 2S 0.01284 0.00095 0.06306 0.00008 0.02130 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00002 0.00000 0.00006 0.00000 0.00024 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 177 2S 0.00008 0.00001 0.00016 0.00016 0.00061 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 179 2S 0.00013 0.00001 0.00019 0.00033 0.00160 180 19 H 1S -0.00020 -0.00009 0.00000 -0.00061 -0.00361 181 2S -0.00358 -0.00147 0.00000 -0.00933 -0.01395 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00002 0.00005 0.00006 0.00009 0.00026 184 21 H 1S -0.00004 -0.00006 0.00000 -0.00013 -0.00147 185 2S -0.00093 -0.00198 0.00002 -0.00350 -0.00765 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 187 2S 0.00006 0.00021 0.00011 0.00000 -0.00019 188 23 H 1S -0.00012 -0.00008 0.00000 -0.00044 -0.00292 189 2S -0.00242 -0.00014 -0.00011 -0.00793 -0.01233 101 102 103 104 105 101 3PX 0.11480 102 3PY 0.00000 0.06072 103 3PZ 0.00000 0.00000 0.10189 104 4XX 0.00000 0.00000 0.00000 0.00135 105 4YY 0.00000 0.00000 0.00000 -0.00016 0.00180 106 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00025 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.00001 -0.00059 -0.00147 0.00001 0.00002 111 2S 0.00051 0.00697 0.01742 -0.00053 -0.00043 112 2PX 0.02021 -0.00091 0.00899 0.00006 -0.00002 113 2PY 0.00050 -0.00052 0.01136 -0.00018 -0.00022 114 2PZ 0.00594 0.01045 0.00299 -0.00082 -0.00034 115 3S 0.00010 0.00379 0.00294 -0.00034 -0.00140 116 3PX 0.03463 -0.00164 0.00639 -0.00035 -0.00001 117 3PY -0.00070 0.00153 0.01037 -0.00047 -0.00040 118 3PZ 0.00466 0.00395 0.00040 0.00005 -0.00031 119 4XX -0.00020 -0.00029 0.00007 0.00001 0.00000 120 4YY -0.00021 -0.00055 -0.00034 -0.00001 0.00004 121 4ZZ 0.00072 0.00085 -0.00109 0.00002 -0.00015 122 4XY 0.00025 0.00001 0.00014 0.00000 0.00000 123 4XZ 0.00050 0.00001 0.00004 0.00000 -0.00005 124 4YZ 0.00006 0.00004 0.00008 -0.00006 0.00001 125 11 C 1S 0.00001 0.00006 0.00006 0.00000 0.00000 126 2S -0.00012 -0.00137 -0.00129 0.00000 0.00003 127 2PX -0.00092 -0.00029 -0.00060 0.00000 0.00000 128 2PY -0.00048 0.00050 -0.00215 0.00000 0.00014 129 2PZ -0.00027 -0.00025 -0.00015 0.00000 0.00001 130 3S -0.00067 -0.00699 0.00340 -0.00009 0.00043 131 3PX -0.00431 -0.00010 -0.00091 -0.00001 -0.00002 132 3PY -0.00149 -0.00236 0.00226 -0.00019 0.00069 133 3PZ -0.00069 0.00047 -0.00075 -0.00003 0.00000 134 4XX 0.00002 0.00000 -0.00002 0.00000 0.00000 135 4YY 0.00004 0.00017 -0.00004 0.00000 0.00000 136 4ZZ -0.00004 0.00005 0.00011 0.00000 0.00000 137 4XY 0.00016 -0.00001 0.00008 0.00000 0.00000 138 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00004 0.00021 0.00003 0.00000 0.00000 140 12 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 142 2PX -0.00147 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00101 0.00000 0.00000 0.00001 144 2PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 145 3S 0.00000 -0.00173 0.00000 0.00000 0.00002 146 3PX -0.00731 0.00000 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00472 0.00000 -0.00001 -0.00002 148 3PZ 0.00000 0.00000 -0.00401 0.00000 0.00000 149 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 151 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 152 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 155 13 C 1S 0.00001 0.00004 0.00003 0.00000 0.00000 156 2S -0.00026 -0.00097 -0.00048 0.00000 0.00001 157 2PX -0.00005 0.00142 -0.00069 0.00000 0.00000 158 2PY -0.00111 -0.00106 -0.00081 -0.00001 0.00005 159 2PZ -0.00020 0.00046 0.00006 0.00000 0.00000 160 3S 0.00240 -0.00730 -0.00371 -0.00008 0.00029 161 3PX 0.00054 0.00252 -0.00135 0.00000 -0.00001 162 3PY -0.00073 -0.00396 -0.00205 -0.00019 0.00058 163 3PZ -0.00032 0.00013 0.00050 -0.00002 0.00002 164 4XX 0.00010 0.00000 -0.00003 0.00000 0.00000 165 4YY -0.00011 0.00005 0.00003 0.00000 0.00000 166 4ZZ -0.00006 -0.00003 0.00003 0.00000 0.00000 167 4XY 0.00001 0.00000 0.00006 0.00000 0.00000 168 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 169 4YZ 0.00005 0.00002 0.00000 0.00000 0.00000 170 14 H 1S -0.00514 0.00029 -0.00014 0.00014 0.00000 171 2S -0.01846 0.00080 0.00093 0.00097 -0.00013 172 15 H 1S 0.00022 0.04404 0.00059 -0.00105 0.00730 173 2S -0.00060 0.04340 -0.00034 -0.00217 0.00665 174 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 175 2S 0.00003 -0.00007 0.00002 0.00000 0.00000 176 17 H 1S 0.00001 -0.00004 0.00007 0.00000 0.00000 177 2S -0.00021 -0.00002 0.00116 0.00001 -0.00002 178 18 H 1S 0.00001 0.00005 0.00019 0.00000 0.00000 179 2S 0.00002 0.00097 0.00235 0.00000 -0.00002 180 19 H 1S 0.00018 -0.00007 -0.00367 0.00001 -0.00001 181 2S 0.00008 -0.00017 -0.01490 0.00036 -0.00034 182 20 H 1S 0.00004 0.00000 0.00004 0.00000 0.00000 183 2S 0.00073 0.00006 0.00092 0.00000 0.00000 184 21 H 1S -0.00163 0.00004 -0.00098 0.00000 0.00000 185 2S -0.00799 0.00015 -0.00894 -0.00008 -0.00004 186 22 H 1S 0.00022 -0.00013 0.00003 0.00000 0.00000 187 2S 0.00192 -0.00029 0.00018 -0.00001 -0.00002 188 23 H 1S 0.00038 -0.00004 -0.00296 -0.00001 0.00000 189 2S 0.00418 -0.00036 -0.01456 -0.00037 -0.00014 106 107 108 109 110 106 4ZZ 0.00133 107 4XY 0.00000 0.00048 108 4XZ 0.00000 0.00000 0.00093 109 4YZ 0.00000 0.00000 0.00000 0.00070 110 10 C 1S -0.00013 -0.00001 -0.00004 -0.00012 2.05295 111 2S 0.00173 0.00016 0.00036 0.00130 -0.01349 112 2PX 0.00080 0.00019 0.00088 0.00045 0.00000 113 2PY 0.00178 0.00000 0.00026 -0.00003 0.00000 114 2PZ -0.00096 0.00046 0.00041 0.00165 0.00000 115 3S 0.00251 0.00005 0.00010 0.00034 -0.02978 116 3PX 0.00079 0.00019 0.00087 0.00004 0.00000 117 3PY 0.00099 -0.00001 0.00000 -0.00001 0.00000 118 3PZ -0.00082 0.00007 0.00004 0.00004 0.00000 119 4XX -0.00002 0.00000 0.00000 -0.00004 -0.00099 120 4YY -0.00009 0.00000 -0.00003 0.00000 -0.00134 121 4ZZ 0.00002 0.00001 0.00003 -0.00008 -0.00138 122 4XY -0.00003 0.00000 -0.00002 0.00000 0.00000 123 4XZ 0.00005 0.00002 -0.00003 0.00000 0.00000 124 4YZ -0.00007 0.00000 -0.00004 0.00002 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00001 0.00000 0.00000 0.00002 -0.00047 127 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 128 2PY -0.00002 0.00001 0.00000 0.00010 -0.00258 129 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 130 3S -0.00010 0.00001 -0.00002 0.00014 -0.00031 131 3PX 0.00007 0.00003 0.00011 0.00001 0.00000 132 3PY -0.00016 0.00000 -0.00001 0.00018 -0.00164 133 3PZ -0.00004 0.00002 0.00001 0.00002 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 -0.00025 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00001 0.00000 0.00000 0.00000 0.00005 146 3PX 0.00000 -0.00002 0.00000 0.00000 0.00001 147 3PY -0.00002 0.00000 0.00000 0.00000 0.00006 148 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00006 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00004 0.00000 0.00002 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00008 0.00005 0.00001 0.00001 0.00002 161 3PX -0.00002 0.00000 0.00000 0.00001 0.00001 162 3PY -0.00009 0.00013 -0.00006 0.00005 0.00001 163 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00001 0.00000 0.00001 0.00000 0.00000 171 2S -0.00020 -0.00003 -0.00004 0.00000 0.00000 172 15 H 1S -0.00117 0.00024 0.00002 0.00010 0.00000 173 2S -0.00264 0.00004 0.00001 0.00003 0.00017 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00001 0.00000 0.00000 0.00000 0.00019 180 19 H 1S 0.00008 0.00000 0.00003 0.00000 -0.00202 181 2S 0.00042 0.00000 0.00011 -0.00003 -0.00127 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 185 2S 0.00022 0.00000 0.00006 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00009 0.00000 0.00003 0.00000 0.00000 189 2S 0.00094 -0.00001 0.00004 -0.00002 0.00000 111 112 113 114 115 111 2S 0.32502 112 2PX 0.00000 0.36340 113 2PY 0.00000 0.00000 0.41334 114 2PZ 0.00000 0.00000 0.00000 0.39763 115 3S 0.19850 0.00000 0.00000 0.00000 0.24262 116 3PX 0.00000 0.12722 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.07743 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.07064 0.00000 119 4XX -0.00888 0.00000 0.00000 0.00000 -0.00516 120 4YY -0.00218 0.00000 0.00000 0.00000 -0.00166 121 4ZZ -0.00161 0.00000 0.00000 0.00000 -0.00036 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S -0.00047 0.00000 -0.00258 0.00000 -0.00031 126 2S 0.00944 0.00000 0.03986 0.00000 0.01123 127 2PX 0.00000 0.01700 0.00000 0.00000 0.00000 128 2PY 0.03986 0.00000 0.09660 0.00000 0.03185 129 2PZ 0.00000 0.00000 0.00000 0.00487 0.00000 130 3S 0.01124 0.00000 0.03185 0.00000 -0.00469 131 3PX 0.00000 0.02856 0.00000 0.00000 0.00000 132 3PY 0.02304 0.00000 0.01794 0.00000 0.01201 133 3PZ 0.00000 0.00000 0.00000 0.01310 0.00000 134 4XX -0.00038 0.00000 -0.00085 0.00000 -0.00089 135 4YY 0.00350 0.00000 0.00213 0.00000 0.00372 136 4ZZ -0.00051 0.00000 -0.00132 0.00000 -0.00191 137 4XY 0.00000 0.00210 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00201 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 141 2S -0.00010 -0.00003 -0.00031 -0.00004 -0.00089 142 2PX -0.00001 -0.00004 -0.00001 -0.00003 0.00005 143 2PY -0.00025 -0.00002 -0.00052 -0.00005 -0.00509 144 2PZ -0.00015 -0.00004 -0.00035 -0.00004 0.00134 145 3S -0.00118 -0.00027 -0.00173 -0.00161 -0.00103 146 3PX -0.00012 -0.00092 -0.00048 -0.00027 -0.00067 147 3PY -0.00138 -0.00029 0.00050 -0.00025 -0.00699 148 3PZ -0.00129 -0.00060 -0.00215 -0.00015 0.00340 149 4XX 0.00000 0.00000 0.00000 0.00000 -0.00009 150 4YY 0.00003 0.00000 0.00014 0.00001 0.00043 151 4ZZ -0.00001 0.00001 -0.00002 -0.00001 -0.00010 152 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 153 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00002 154 4YZ 0.00002 0.00000 0.00010 0.00000 0.00014 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 156 2S 0.00000 -0.00001 0.00000 0.00000 -0.00039 157 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00086 158 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00022 159 2PZ -0.00001 -0.00002 -0.00001 0.00000 -0.00060 160 3S -0.00041 -0.00039 -0.00030 -0.00020 -0.00439 161 3PX -0.00020 -0.00009 -0.00046 0.00011 -0.00341 162 3PY -0.00024 0.00051 0.00007 -0.00086 -0.00133 163 3PZ -0.00017 -0.00020 -0.00030 0.00004 -0.00199 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 169 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 170 14 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00016 171 2S -0.00005 -0.00052 0.00001 0.00011 -0.00131 172 15 H 1S -0.00017 -0.00001 -0.00045 -0.00024 -0.00377 173 2S -0.00257 0.00006 -0.00632 -0.00279 -0.01257 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 175 2S 0.00013 0.00000 0.00051 0.00003 0.00198 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 177 2S 0.00000 0.00000 0.00000 -0.00001 0.00028 178 18 H 1S -0.00017 -0.00002 -0.00056 -0.00012 -0.00419 179 2S -0.00256 -0.00052 -0.00814 -0.00191 -0.01671 180 19 H 1S 0.03148 0.01813 0.02480 0.05555 0.04384 181 2S 0.01258 0.01204 0.01573 0.03693 0.03818 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00000 0.00002 0.00001 0.00002 0.00020 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 185 2S 0.00007 -0.00008 0.00001 0.00005 0.00037 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 187 2S 0.00001 0.00015 -0.00002 -0.00003 0.00065 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 189 2S 0.00013 0.00022 0.00002 0.00019 0.00094 116 117 118 119 120 116 3PX 0.15162 117 3PY 0.00000 0.05597 118 3PZ 0.00000 0.00000 0.06051 119 4XX 0.00000 0.00000 0.00000 0.00073 120 4YY 0.00000 0.00000 0.00000 0.00003 0.00109 121 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00017 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 -0.00164 0.00000 0.00000 -0.00025 126 2S 0.00000 0.02304 0.00000 -0.00038 0.00350 127 2PX 0.02856 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.01794 0.00000 -0.00085 0.00213 129 2PZ 0.00000 0.00000 0.01310 0.00000 0.00000 130 3S 0.00000 0.01201 0.00000 -0.00089 0.00372 131 3PX 0.05007 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00204 0.00000 -0.00071 0.00108 133 3PZ 0.00000 0.00000 0.01632 0.00000 0.00000 134 4XX 0.00000 -0.00071 0.00000 0.00002 -0.00006 135 4YY 0.00000 0.00108 0.00000 -0.00006 -0.00008 136 4ZZ 0.00000 -0.00198 0.00000 0.00001 -0.00001 137 4XY 0.00132 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00045 0.00000 0.00000 140 12 C 1S 0.00000 0.00009 -0.00010 0.00000 0.00000 141 2S -0.00018 -0.00205 0.00057 0.00000 0.00002 142 2PX -0.00114 -0.00027 -0.00014 0.00000 0.00001 143 2PY 0.00001 -0.00537 0.00032 0.00000 0.00006 144 2PZ 0.00000 0.00097 0.00043 0.00000 0.00002 145 3S 0.00000 -0.00372 -0.00096 0.00003 0.00012 146 3PX -0.00431 -0.00149 -0.00068 0.00002 0.00004 147 3PY -0.00010 -0.00236 0.00047 0.00000 0.00017 148 3PZ -0.00091 0.00226 -0.00075 -0.00002 -0.00004 149 4XX -0.00001 -0.00019 -0.00003 0.00000 0.00000 150 4YY -0.00002 0.00069 0.00000 0.00000 0.00000 151 4ZZ 0.00007 -0.00016 -0.00004 0.00000 0.00000 152 4XY 0.00003 0.00000 0.00002 0.00000 0.00000 153 4XZ 0.00011 -0.00001 0.00001 0.00000 0.00000 154 4YZ 0.00001 0.00018 0.00002 0.00000 0.00000 155 13 C 1S 0.00002 0.00001 0.00000 0.00000 0.00000 156 2S -0.00043 -0.00016 -0.00004 0.00000 0.00000 157 2PX -0.00038 -0.00031 -0.00048 0.00000 0.00000 158 2PY 0.00026 0.00009 -0.00050 0.00000 0.00000 159 2PZ -0.00047 -0.00065 0.00004 0.00000 0.00000 160 3S -0.00237 -0.00184 -0.00023 0.00003 0.00003 161 3PX -0.00037 -0.00113 -0.00128 0.00001 -0.00001 162 3PY 0.00214 -0.00002 -0.00241 0.00000 0.00004 163 3PZ -0.00092 -0.00161 0.00010 0.00001 -0.00001 164 4XX 0.00003 -0.00005 -0.00002 0.00000 0.00000 165 4YY -0.00004 0.00003 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00002 0.00005 0.00000 0.00000 167 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 168 4XZ -0.00001 -0.00002 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 170 14 H 1S -0.00087 -0.00001 -0.00002 0.00000 0.00000 171 2S -0.00288 0.00000 -0.00055 -0.00001 0.00000 172 15 H 1S 0.00002 -0.00018 -0.00156 0.00000 0.00008 173 2S 0.00033 -0.00268 -0.00479 -0.00002 0.00091 174 16 H 1S 0.00000 0.00033 -0.00001 0.00000 0.00000 175 2S -0.00003 0.00371 0.00008 0.00000 -0.00001 176 17 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 177 2S 0.00003 0.00029 0.00014 0.00000 0.00000 178 18 H 1S 0.00002 -0.00349 0.00027 0.00000 0.00002 179 2S -0.00040 -0.01356 0.00063 0.00011 -0.00016 180 19 H 1S 0.00879 0.01009 0.02195 -0.00032 -0.00076 181 2S 0.00851 0.00799 0.01782 0.00038 -0.00119 182 20 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 183 2S 0.00026 0.00032 0.00051 0.00000 0.00000 184 21 H 1S -0.00006 0.00004 -0.00003 0.00000 0.00000 185 2S -0.00054 0.00033 0.00004 0.00000 0.00000 186 22 H 1S 0.00010 -0.00002 0.00003 0.00000 0.00000 187 2S 0.00191 -0.00035 -0.00010 0.00000 0.00000 188 23 H 1S 0.00008 0.00003 0.00008 0.00000 0.00000 189 2S 0.00158 0.00035 0.00037 0.00000 0.00000 121 122 123 124 125 121 4ZZ 0.00107 122 4XY 0.00000 0.00080 123 4XZ 0.00000 0.00000 0.00070 124 4YZ 0.00000 0.00000 0.00000 0.00133 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 2.05295 126 2S -0.00051 0.00000 0.00000 0.00000 -0.01349 127 2PX 0.00000 0.00210 0.00000 0.00000 0.00000 128 2PY -0.00132 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00201 0.00000 130 3S -0.00191 0.00000 0.00000 0.00000 -0.02978 131 3PX 0.00000 0.00132 0.00000 0.00000 0.00000 132 3PY -0.00198 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.00045 0.00000 134 4XX 0.00001 0.00000 0.00000 0.00000 -0.00099 135 4YY -0.00001 0.00000 0.00000 0.00000 -0.00134 136 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00138 137 4XY 0.00000 -0.00008 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00003 -0.00054 142 2PX 0.00000 0.00001 0.00000 0.00001 -0.00019 143 2PY -0.00001 0.00000 0.00000 0.00008 -0.00063 144 2PZ 0.00001 0.00002 0.00000 0.00003 -0.00203 145 3S 0.00002 0.00000 0.00001 0.00022 -0.00062 146 3PX -0.00004 0.00016 -0.00003 0.00004 -0.00001 147 3PY 0.00005 -0.00001 0.00000 0.00021 -0.00059 148 3PZ 0.00011 0.00008 0.00000 0.00003 -0.00147 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 151 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00013 152 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 153 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 154 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00004 -0.00002 0.00001 -0.00001 0.00004 161 3PX 0.00002 0.00000 0.00000 -0.00003 0.00006 162 3PY -0.00005 0.00001 -0.00001 0.00000 0.00000 163 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00010 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00002 -0.00001 -0.00003 0.00000 0.00000 172 15 H 1S -0.00002 0.00000 0.00000 0.00006 0.00000 173 2S -0.00054 0.00001 -0.00002 0.00015 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00001 0.00017 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00002 0.00000 0.00006 -0.00202 179 2S 0.00015 0.00009 0.00000 0.00028 -0.00127 180 19 H 1S 0.00154 0.00081 0.00152 0.00264 0.00000 181 2S 0.00217 0.00018 0.00026 0.00060 0.00019 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00002 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.32502 127 2PX 0.00000 0.36340 128 2PY 0.00000 0.00000 0.41334 129 2PZ 0.00000 0.00000 0.00000 0.39763 130 3S 0.19850 0.00000 0.00000 0.00000 0.24263 131 3PX 0.00000 0.12722 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.07743 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.07064 0.00000 134 4XX -0.00888 0.00000 0.00000 0.00000 -0.00516 135 4YY -0.00218 0.00000 0.00000 0.00000 -0.00166 136 4ZZ -0.00161 0.00000 0.00000 0.00000 -0.00035 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S -0.00058 -0.00017 -0.00061 -0.00214 0.00077 141 2S 0.01165 0.00256 0.00938 0.03102 0.00450 142 2PX 0.00306 0.00940 0.00141 0.01353 0.00095 143 2PY 0.00912 0.00032 -0.00045 0.02418 0.01001 144 2PZ 0.03058 0.01712 0.02538 0.03246 0.01354 145 3S 0.01317 0.00072 0.00611 0.03379 -0.01642 146 3PX 0.00051 0.02020 0.00050 0.00594 0.00010 147 3PY 0.00697 -0.00091 -0.00052 0.01046 0.00379 148 3PZ 0.01742 0.00899 0.01136 0.00298 0.00294 149 4XX -0.00053 0.00006 -0.00018 -0.00082 -0.00034 150 4YY -0.00043 -0.00002 -0.00023 -0.00034 -0.00140 151 4ZZ 0.00173 0.00080 0.00179 -0.00096 0.00251 152 4XY 0.00016 0.00019 0.00000 0.00046 0.00005 153 4XZ 0.00036 0.00088 0.00026 0.00041 0.00010 154 4YZ 0.00130 0.00045 -0.00003 0.00165 0.00034 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 156 2S -0.00004 -0.00009 0.00000 -0.00012 -0.00047 157 2PX -0.00008 0.00002 0.00000 -0.00031 0.00035 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 159 2PZ -0.00016 -0.00019 0.00000 -0.00028 -0.00160 160 3S -0.00066 -0.00255 0.00001 -0.00116 0.00222 161 3PX -0.00109 0.00015 0.00003 -0.00344 0.00148 162 3PY 0.00003 0.00006 0.00011 0.00005 0.00006 163 3PZ -0.00166 -0.00039 -0.00001 -0.00190 -0.00185 164 4XX 0.00000 -0.00002 0.00000 0.00001 -0.00004 165 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 166 4ZZ 0.00001 0.00006 0.00000 0.00003 0.00019 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00001 0.00002 0.00000 0.00003 0.00004 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 171 2S 0.00001 0.00015 -0.00002 -0.00003 0.00065 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 173 2S 0.00013 0.00000 0.00051 0.00003 0.00198 174 16 H 1S -0.00017 -0.00001 -0.00045 -0.00024 -0.00377 175 2S -0.00257 0.00006 -0.00632 -0.00279 -0.01257 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 177 2S 0.00013 0.00022 0.00002 0.00019 0.00094 178 18 H 1S 0.03148 0.01813 0.02479 0.05556 0.04384 179 2S 0.01258 0.01204 0.01572 0.03693 0.03818 180 19 H 1S -0.00017 -0.00002 -0.00056 -0.00012 -0.00419 181 2S -0.00256 -0.00052 -0.00814 -0.00191 -0.01671 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 183 2S 0.00007 -0.00008 0.00001 0.00005 0.00037 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 185 2S 0.00000 0.00002 0.00001 0.00002 0.00020 186 22 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00016 187 2S -0.00005 -0.00052 0.00001 0.00011 -0.00131 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 189 2S 0.00000 0.00000 0.00000 -0.00001 0.00028 131 132 133 134 135 131 3PX 0.15163 132 3PY 0.00000 0.05597 133 3PZ 0.00000 0.00000 0.06052 134 4XX 0.00000 0.00000 0.00000 0.00073 135 4YY 0.00000 0.00000 0.00000 0.00003 0.00109 136 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00017 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00021 -0.00044 -0.00036 0.00001 0.00001 141 2S -0.00032 0.00423 0.01359 -0.00032 -0.00043 142 2PX 0.01835 0.00039 0.00486 0.00005 -0.00006 143 2PY -0.00098 0.00110 0.00776 -0.00016 -0.00024 144 2PZ 0.00730 0.01387 0.00066 -0.00054 -0.00065 145 3S -0.00311 0.00209 0.01382 -0.00084 -0.00069 146 3PX 0.03463 -0.00070 0.00466 -0.00020 -0.00021 147 3PY -0.00164 0.00153 0.00395 -0.00029 -0.00055 148 3PZ 0.00639 0.01037 0.00040 0.00007 -0.00034 149 4XX -0.00035 -0.00047 0.00005 0.00001 -0.00001 150 4YY -0.00001 -0.00040 -0.00031 0.00000 0.00004 151 4ZZ 0.00079 0.00099 -0.00082 -0.00002 -0.00009 152 4XY 0.00019 -0.00001 0.00007 0.00000 0.00000 153 4XZ 0.00087 0.00000 0.00004 0.00000 -0.00003 154 4YZ 0.00004 -0.00001 0.00004 -0.00004 0.00000 155 13 C 1S 0.00009 0.00000 0.00004 0.00000 0.00000 156 2S -0.00146 -0.00004 -0.00043 0.00000 0.00000 157 2PX 0.00045 -0.00005 0.00016 0.00000 0.00000 158 2PY 0.00002 0.00016 -0.00003 0.00000 0.00000 159 2PZ -0.00203 -0.00013 -0.00095 0.00002 0.00000 160 3S -0.00920 -0.00016 0.00283 0.00008 -0.00012 161 3PX 0.00060 -0.00004 -0.00115 0.00007 -0.00009 162 3PY 0.00013 0.00099 -0.00005 0.00000 0.00000 163 3PZ -0.00171 -0.00019 -0.00104 0.00019 -0.00010 164 4XX -0.00025 -0.00001 0.00012 0.00000 0.00000 165 4YY -0.00001 0.00000 -0.00007 0.00000 0.00000 166 4ZZ 0.00049 0.00001 0.00006 0.00000 0.00000 167 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 168 4XZ 0.00004 0.00000 0.00006 0.00000 0.00000 169 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 170 14 H 1S 0.00010 -0.00002 0.00003 0.00000 0.00000 171 2S 0.00191 -0.00035 -0.00010 0.00000 0.00000 172 15 H 1S 0.00000 0.00033 -0.00001 0.00000 0.00000 173 2S -0.00003 0.00371 0.00008 0.00000 -0.00001 174 16 H 1S 0.00002 -0.00018 -0.00156 0.00000 0.00008 175 2S 0.00033 -0.00268 -0.00479 -0.00002 0.00091 176 17 H 1S 0.00008 0.00003 0.00008 0.00000 0.00000 177 2S 0.00158 0.00035 0.00037 0.00000 0.00000 178 18 H 1S 0.00879 0.01008 0.02195 -0.00032 -0.00076 179 2S 0.00851 0.00798 0.01783 0.00038 -0.00119 180 19 H 1S 0.00002 -0.00349 0.00027 0.00000 0.00002 181 2S -0.00040 -0.01357 0.00063 0.00011 -0.00016 182 20 H 1S -0.00006 0.00004 -0.00003 0.00000 0.00000 183 2S -0.00054 0.00033 0.00004 0.00000 0.00000 184 21 H 1S 0.00001 0.00001 0.00002 0.00000 0.00000 185 2S 0.00026 0.00032 0.00051 0.00000 0.00000 186 22 H 1S -0.00087 -0.00001 -0.00002 0.00000 0.00000 187 2S -0.00288 0.00000 -0.00055 -0.00001 0.00000 188 23 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 189 2S 0.00003 0.00029 0.00014 0.00000 0.00000 136 137 138 139 140 136 4ZZ 0.00107 137 4XY 0.00000 0.00080 138 4XZ 0.00000 0.00000 0.00070 139 4YZ 0.00000 0.00000 0.00000 0.00133 140 12 C 1S -0.00010 -0.00002 -0.00003 -0.00013 2.05517 141 2S 0.00150 0.00018 0.00035 0.00136 -0.01302 142 2PX 0.00067 0.00022 0.00073 0.00045 0.00000 143 2PY 0.00179 0.00000 0.00036 -0.00002 0.00000 144 2PZ -0.00083 0.00048 0.00039 0.00154 0.00000 145 3S 0.00222 0.00007 0.00003 0.00071 -0.03768 146 3PX 0.00072 0.00025 0.00050 0.00006 0.00000 147 3PY 0.00085 0.00001 0.00001 0.00004 0.00000 148 3PZ -0.00109 0.00014 0.00004 0.00008 0.00000 149 4XX 0.00002 0.00000 0.00000 -0.00006 -0.00096 150 4YY -0.00015 0.00000 -0.00005 0.00001 -0.00144 151 4ZZ 0.00002 -0.00003 0.00005 -0.00007 -0.00105 152 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 153 4XZ 0.00003 -0.00002 -0.00003 -0.00004 0.00000 154 4YZ -0.00008 0.00000 0.00000 0.00002 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00001 0.00000 0.00001 0.00000 -0.00021 157 2PX 0.00003 0.00000 0.00003 0.00000 -0.00081 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00019 159 2PZ 0.00002 0.00000 0.00004 0.00000 -0.00047 160 3S 0.00015 0.00000 0.00009 0.00000 0.00046 161 3PX 0.00020 0.00000 0.00010 -0.00001 -0.00074 162 3PY 0.00000 0.00002 0.00000 -0.00006 -0.00021 163 3PZ 0.00009 0.00000 0.00014 0.00000 -0.00038 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 168 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 169 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 16 H 1S -0.00002 0.00000 0.00000 0.00006 -0.00196 175 2S -0.00054 0.00001 -0.00002 0.00015 -0.00122 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00002 0.00000 0.00000 0.00000 0.00017 178 18 H 1S 0.00154 0.00081 0.00152 0.00264 0.00000 179 2S 0.00217 0.00018 0.00026 0.00060 0.00025 180 19 H 1S 0.00000 0.00002 0.00000 0.00006 0.00000 181 2S 0.00015 0.00009 0.00000 0.00028 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00002 0.00000 0.00000 0.00000 0.00006 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 -0.00001 -0.00003 0.00000 0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2S 0.32316 142 2PX 0.00000 0.35994 143 2PY 0.00000 0.00000 0.40872 144 2PZ 0.00000 0.00000 0.00000 0.38740 145 3S 0.23764 0.00000 0.00000 0.00000 0.31796 146 3PX 0.00000 0.10672 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.07894 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.10155 0.00000 149 4XX -0.00810 0.00000 0.00000 0.00000 -0.00572 150 4YY 0.00102 0.00000 0.00000 0.00000 0.00250 151 4ZZ -0.00568 0.00000 0.00000 0.00000 -0.00548 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S -0.00020 -0.00065 -0.00024 -0.00047 0.00006 156 2S 0.00526 0.01251 0.00420 0.00914 0.00388 157 2PX 0.01639 0.01543 0.00963 0.02105 0.01298 158 2PY 0.00387 0.00935 -0.00062 0.00448 0.00264 159 2PZ 0.00908 0.01928 0.00519 0.00372 0.01103 160 3S 0.00527 0.01422 0.00999 0.01299 -0.00921 161 3PX 0.01274 0.00185 0.00589 0.01210 0.00556 162 3PY 0.00169 0.00641 0.00054 0.00234 -0.00043 163 3PZ 0.00714 0.01299 0.00306 -0.00201 0.00618 164 4XX 0.00048 -0.00069 0.00047 0.00111 0.00151 165 4YY -0.00018 -0.00021 -0.00006 -0.00014 -0.00038 166 4ZZ 0.00007 0.00064 0.00011 -0.00046 -0.00059 167 4XY 0.00055 0.00041 0.00004 0.00063 0.00020 168 4XZ 0.00116 0.00081 0.00061 0.00008 0.00049 169 4YZ 0.00032 0.00063 0.00002 0.00008 0.00017 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 171 2S 0.00006 0.00021 0.00011 0.00000 -0.00019 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00002 0.00000 0.00006 0.00000 0.00024 174 16 H 1S 0.03101 0.00194 0.09569 0.00083 0.04284 175 2S 0.01284 0.00095 0.06305 0.00008 0.02130 176 17 H 1S -0.00012 -0.00008 0.00000 -0.00044 -0.00292 177 2S -0.00242 -0.00014 -0.00011 -0.00793 -0.01233 178 18 H 1S -0.00020 -0.00009 0.00000 -0.00061 -0.00361 179 2S -0.00358 -0.00147 0.00000 -0.00933 -0.01395 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 181 2S 0.00013 0.00001 0.00019 0.00033 0.00160 182 20 H 1S -0.00004 -0.00006 0.00000 -0.00013 -0.00147 183 2S -0.00093 -0.00198 0.00002 -0.00350 -0.00765 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 185 2S 0.00002 0.00005 0.00006 0.00009 0.00026 186 22 H 1S -0.00019 -0.00045 -0.00001 -0.00004 -0.00058 187 2S -0.00331 -0.00769 -0.00007 -0.00015 0.00030 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 189 2S 0.00008 0.00001 0.00016 0.00016 0.00061 146 147 148 149 150 146 3PX 0.11479 147 3PY 0.00000 0.06072 148 3PZ 0.00000 0.00000 0.10190 149 4XX 0.00000 0.00000 0.00000 0.00135 150 4YY 0.00000 0.00000 0.00000 -0.00016 0.00180 151 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00025 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S -0.00023 -0.00022 -0.00027 -0.00003 0.00001 156 2S 0.00558 0.00301 0.00453 0.00073 -0.00027 157 2PX 0.00132 0.00127 0.00978 -0.00076 -0.00031 158 2PY 0.00523 -0.00128 0.00241 0.00054 -0.00005 159 2PZ 0.00697 0.00176 -0.00164 0.00115 -0.00020 160 3S 0.00007 0.00604 0.00745 0.00186 -0.00154 161 3PX -0.00474 0.00058 0.00672 -0.00063 -0.00070 162 3PY 0.00523 -0.00005 0.00065 0.00051 -0.00035 163 3PZ 0.00738 0.00054 -0.00173 0.00099 -0.00040 164 4XX -0.00125 0.00055 0.00146 0.00007 -0.00003 165 4YY 0.00007 -0.00037 -0.00036 -0.00004 0.00002 166 4ZZ 0.00141 -0.00011 -0.00086 -0.00008 -0.00003 167 4XY 0.00003 0.00018 0.00016 -0.00004 0.00000 168 4XZ 0.00005 0.00004 -0.00001 -0.00007 -0.00002 169 4YZ 0.00014 0.00008 0.00000 0.00002 0.00000 170 14 H 1S 0.00022 -0.00013 0.00003 0.00000 0.00000 171 2S 0.00192 -0.00029 0.00018 -0.00001 -0.00002 172 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 173 2S 0.00003 -0.00007 0.00002 0.00000 0.00000 174 16 H 1S 0.00022 0.04404 0.00059 -0.00105 0.00730 175 2S -0.00060 0.04340 -0.00035 -0.00217 0.00665 176 17 H 1S 0.00038 -0.00004 -0.00296 -0.00001 0.00000 177 2S 0.00418 -0.00036 -0.01455 -0.00037 -0.00014 178 18 H 1S 0.00018 -0.00007 -0.00367 0.00001 -0.00001 179 2S 0.00008 -0.00017 -0.01490 0.00036 -0.00034 180 19 H 1S 0.00001 0.00005 0.00019 0.00000 0.00000 181 2S 0.00002 0.00097 0.00234 0.00000 -0.00002 182 20 H 1S -0.00163 0.00004 -0.00098 0.00000 0.00000 183 2S -0.00799 0.00015 -0.00894 -0.00008 -0.00004 184 21 H 1S 0.00004 0.00000 0.00004 0.00000 0.00000 185 2S 0.00073 0.00006 0.00092 0.00000 0.00000 186 22 H 1S -0.00514 0.00029 -0.00014 0.00014 0.00000 187 2S -0.01846 0.00080 0.00093 0.00097 -0.00013 188 23 H 1S 0.00001 -0.00004 0.00007 0.00000 0.00000 189 2S -0.00021 -0.00002 0.00116 0.00001 -0.00002 151 152 153 154 155 151 4ZZ 0.00133 152 4XY 0.00000 0.00048 153 4XZ 0.00000 0.00000 0.00093 154 4YZ 0.00000 0.00000 0.00000 0.00070 155 13 C 1S 0.00000 -0.00003 -0.00006 -0.00002 2.05115 156 2S -0.00002 0.00046 0.00104 0.00035 -0.01174 157 2PX 0.00022 0.00041 0.00065 0.00066 0.00000 158 2PY 0.00016 0.00005 0.00056 0.00002 0.00000 159 2PZ -0.00049 0.00056 0.00004 0.00011 0.00000 160 3S 0.00016 0.00022 0.00071 0.00022 -0.03505 161 3PX 0.00061 0.00002 0.00003 0.00019 0.00000 162 3PY 0.00007 0.00011 0.00016 0.00003 0.00000 163 3PZ -0.00066 0.00014 0.00000 -0.00002 0.00000 164 4XX -0.00009 -0.00002 0.00000 0.00000 -0.00132 165 4YY -0.00002 0.00000 -0.00003 0.00000 -0.00122 166 4ZZ 0.00003 -0.00002 0.00001 -0.00001 -0.00138 167 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 168 4XZ 0.00000 0.00003 0.00002 0.00000 0.00000 169 4YZ -0.00002 0.00000 -0.00001 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00001 -0.00001 0.00000 0.00000 0.00015 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00117 0.00024 0.00002 0.00010 0.00000 175 2S -0.00264 0.00004 0.00001 0.00003 0.00017 176 17 H 1S 0.00009 0.00000 0.00003 0.00000 -0.00159 177 2S 0.00094 -0.00001 0.00004 -0.00002 -0.00053 178 18 H 1S 0.00008 0.00000 0.00003 0.00000 0.00000 179 2S 0.00042 0.00000 0.00011 -0.00003 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 183 2S 0.00022 0.00000 0.00006 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00000 0.00001 0.00000 -0.00153 187 2S -0.00020 -0.00003 -0.00004 0.00000 -0.00059 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00011 156 157 158 159 160 156 2S 0.30652 157 2PX 0.00000 0.39666 158 2PY 0.00000 0.00000 0.38323 159 2PZ 0.00000 0.00000 0.00000 0.39949 160 3S 0.23273 0.00000 0.00000 0.00000 0.32373 161 3PX 0.00000 0.10699 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.09883 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.10111 0.00000 164 4XX -0.00179 0.00000 0.00000 0.00000 -0.00041 165 4YY -0.00379 0.00000 0.00000 0.00000 -0.00329 166 4ZZ -0.00076 0.00000 0.00000 0.00000 -0.00035 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00013 -0.00013 -0.00032 -0.00003 -0.00221 171 2S -0.00246 -0.00140 -0.00469 -0.00047 -0.01003 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 173 2S 0.00007 0.00003 0.00030 0.00001 0.00141 174 16 H 1S -0.00012 -0.00019 -0.00029 -0.00008 -0.00437 175 2S -0.00240 -0.00316 -0.00449 -0.00120 -0.01596 176 17 H 1S 0.02648 0.00050 0.01126 0.08407 0.03103 177 2S 0.00943 0.00042 0.00732 0.05744 0.00190 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 179 2S 0.00008 0.00017 0.00001 0.00022 0.00129 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00046 183 2S -0.00018 -0.00007 0.00004 0.00025 -0.00187 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 185 2S 0.00003 0.00001 -0.00002 -0.00003 0.00067 186 22 H 1S 0.02607 0.07268 0.00938 0.01242 0.03098 187 2S 0.00979 0.04902 0.00577 0.00831 0.00323 188 23 H 1S -0.00012 0.00000 -0.00035 -0.00014 -0.00157 189 2S -0.00196 -0.00005 -0.00512 -0.00187 -0.00362 161 162 163 164 165 161 3PX 0.09297 162 3PY 0.00000 0.08647 163 3PZ 0.00000 0.00000 0.08271 164 4XX 0.00000 0.00000 0.00000 0.00153 165 4YY 0.00000 0.00000 0.00000 -0.00013 0.00127 166 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00011 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00151 -0.00178 -0.00010 0.00000 0.00003 171 2S -0.00401 -0.00596 -0.00085 -0.00005 -0.00006 172 15 H 1S 0.00000 0.00025 0.00000 0.00000 0.00000 173 2S 0.00013 0.00311 0.00010 0.00000 0.00000 174 16 H 1S -0.00234 -0.00114 -0.00094 -0.00001 0.00005 175 2S -0.00737 -0.00496 -0.00275 -0.00024 0.00067 176 17 H 1S 0.00035 0.00736 0.05358 -0.00096 -0.00082 177 2S 0.00051 0.00720 0.05451 -0.00314 -0.00129 178 18 H 1S 0.00012 0.00001 0.00008 0.00000 0.00000 179 2S 0.00155 0.00015 0.00141 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00004 -0.00001 -0.00007 0.00000 0.00000 182 20 H 1S -0.00025 -0.00009 -0.00032 0.00000 0.00000 183 2S 0.00064 0.00010 -0.00029 -0.00011 0.00001 184 21 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 185 2S -0.00021 -0.00007 -0.00023 0.00001 0.00000 186 22 H 1S 0.05086 0.00702 0.00700 0.00413 -0.00084 187 2S 0.05233 0.00598 0.00683 0.00486 -0.00160 188 23 H 1S -0.00001 -0.00259 -0.00140 0.00000 0.00002 189 2S -0.00009 -0.00800 -0.00435 0.00026 -0.00016 166 167 168 169 170 166 4ZZ 0.00155 167 4XY 0.00000 0.00088 168 4XZ 0.00000 0.00000 0.00075 169 4YZ 0.00000 0.00000 0.00000 0.00093 170 14 H 1S 0.00000 0.00006 0.00000 0.00001 0.21404 171 2S 0.00020 0.00028 -0.00001 0.00006 0.11478 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 -0.00001 0.00000 0.00000 -0.00013 174 16 H 1S -0.00001 0.00003 0.00000 0.00001 0.00000 175 2S -0.00013 0.00007 -0.00005 0.00003 0.00000 176 17 H 1S 0.00563 0.00000 0.00005 0.00190 0.00000 177 2S 0.00598 0.00000 0.00000 0.00043 0.00044 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00007 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S -0.00079 0.00152 0.00158 0.00022 -0.00006 187 2S -0.00211 0.00034 0.00035 0.00006 -0.00199 188 23 H 1S 0.00000 0.00000 0.00000 0.00007 -0.00049 189 2S -0.00008 0.00000 0.00000 0.00033 -0.00854 171 172 173 174 175 171 2S 0.16534 172 15 H 1S -0.00018 0.21686 173 2S -0.00059 0.11421 0.16206 174 16 H 1S 0.00000 0.00000 0.00000 0.21686 175 2S -0.00011 0.00000 0.00000 0.11421 0.16206 176 17 H 1S 0.00038 0.00000 0.00000 -0.00001 -0.00031 177 2S 0.00408 0.00000 -0.00017 -0.00041 -0.00063 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00100 179 2S 0.00001 0.00000 -0.00014 -0.00094 -0.00541 180 19 H 1S 0.00000 -0.00001 -0.00100 0.00000 0.00000 181 2S -0.00002 -0.00094 -0.00541 0.00000 -0.00014 182 20 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00034 183 2S 0.00002 0.00000 -0.00006 -0.00024 0.00005 184 21 H 1S 0.00001 -0.00001 -0.00034 0.00000 0.00000 185 2S -0.00034 -0.00024 0.00005 0.00000 -0.00006 186 22 H 1S -0.00199 0.00000 0.00000 0.00000 -0.00013 187 2S -0.00698 0.00000 -0.00011 -0.00018 -0.00059 188 23 H 1S -0.00773 -0.00001 -0.00031 0.00000 0.00000 189 2S -0.02591 -0.00041 -0.00063 0.00000 -0.00017 176 177 178 179 180 176 17 H 1S 0.21600 177 2S 0.11847 0.17432 178 18 H 1S 0.00000 0.00000 0.21712 179 2S 0.00000 -0.00017 0.11549 0.16461 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00091 0.21712 181 2S 0.00000 0.00002 -0.00091 -0.00540 0.11549 182 20 H 1S 0.00000 0.00067 0.00000 0.00000 0.00000 183 2S 0.00089 0.00707 0.00000 -0.00017 0.00000 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2S -0.00002 -0.00055 0.00000 0.00001 0.00000 186 22 H 1S -0.00049 -0.00854 0.00000 0.00000 0.00000 187 2S -0.00773 -0.02591 0.00000 -0.00002 0.00000 188 23 H 1S -0.00004 -0.00180 0.00000 0.00000 0.00000 189 2S -0.00180 -0.00861 0.00000 0.00002 0.00000 181 182 183 184 185 181 2S 0.16461 182 20 H 1S 0.00000 0.21633 183 2S 0.00001 0.10364 0.13906 184 21 H 1S 0.00000 0.00000 -0.00015 0.21633 185 2S -0.00017 -0.00015 -0.00131 0.10364 0.13906 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00001 0.00001 -0.00034 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00089 189 2S -0.00017 -0.00001 -0.00055 0.00067 0.00707 186 187 188 189 186 22 H 1S 0.21404 187 2S 0.11478 0.16535 188 23 H 1S 0.00000 0.00038 0.21600 189 2S 0.00044 0.00408 0.11848 0.17433 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.71441 3 2PX 0.70981 4 2PY 0.51692 5 2PZ 0.73151 6 3S 0.46943 7 3PX 0.23154 8 3PY 0.10868 9 3PZ 0.24868 10 4XX 0.01212 11 4YY 0.00097 12 4ZZ 0.01387 13 4XY 0.01753 14 4XZ 0.00775 15 4YZ 0.01664 16 2 C 1S 1.99235 17 2S 0.70388 18 2PX 0.59063 19 2PY 0.75214 20 2PZ 0.65204 21 3S 0.49974 22 3PX 0.22994 23 3PY 0.17296 24 3PZ 0.28462 25 4XX -0.00429 26 4YY 0.00768 27 4ZZ -0.00639 28 4XY 0.01189 29 4XZ 0.01191 30 4YZ 0.01306 31 3 C 1S 1.99235 32 2S 0.70388 33 2PX 0.59064 34 2PY 0.75213 35 2PZ 0.65204 36 3S 0.49975 37 3PX 0.22994 38 3PY 0.17296 39 3PZ 0.28462 40 4XX -0.00429 41 4YY 0.00768 42 4ZZ -0.00639 43 4XY 0.01189 44 4XZ 0.01191 45 4YZ 0.01306 46 4 H 1S 0.53920 47 2S 0.31089 48 5 H 1S 0.53879 49 2S 0.31008 50 6 O 1S 1.99239 51 2S 0.89948 52 2PX 0.91390 53 2PY 0.95083 54 2PZ 1.03256 55 3S 1.02314 56 3PX 0.50562 57 3PY 0.56737 58 3PZ 0.59991 59 4XX 0.00218 60 4YY -0.00149 61 4ZZ -0.00786 62 4XY 0.00778 63 4XZ 0.00380 64 4YZ 0.00596 65 7 O 1S 1.99239 66 2S 0.89948 67 2PX 0.91391 68 2PY 0.95083 69 2PZ 1.03255 70 3S 1.02314 71 3PX 0.50563 72 3PY 0.56737 73 3PZ 0.59991 74 4XX 0.00218 75 4YY -0.00149 76 4ZZ -0.00786 77 4XY 0.00778 78 4XZ 0.00380 79 4YZ 0.00596 80 8 C 1S 1.99221 81 2S 0.68115 82 2PX 0.70430 83 2PY 0.68831 84 2PZ 0.70885 85 3S 0.58526 86 3PX 0.30526 87 3PY 0.26733 88 3PZ 0.31050 89 4XX 0.00286 90 4YY -0.00231 91 4ZZ 0.00533 92 4XY 0.00729 93 4XZ 0.00598 94 4YZ 0.00733 95 9 C 1S 1.99276 96 2S 0.70020 97 2PX 0.62542 98 2PY 0.72146 99 2PZ 0.68654 100 3S 0.59460 101 3PX 0.30065 102 3PY 0.25807 103 3PZ 0.26727 104 4XX -0.01312 105 4YY 0.01113 106 4ZZ -0.00681 107 4XY 0.00435 108 4XZ 0.00835 109 4YZ 0.00663 110 10 C 1S 1.99202 111 2S 0.70498 112 2PX 0.62052 113 2PY 0.74795 114 2PZ 0.71276 115 3S 0.50199 116 3PX 0.40155 117 3PY 0.19984 118 3PZ 0.21554 119 4XX -0.01877 120 4YY 0.00145 121 4ZZ 0.00194 122 4XY 0.00682 123 4XZ 0.00540 124 4YZ 0.01181 125 11 C 1S 1.99202 126 2S 0.70498 127 2PX 0.62053 128 2PY 0.74795 129 2PZ 0.71276 130 3S 0.50200 131 3PX 0.40156 132 3PY 0.19984 133 3PZ 0.21554 134 4XX -0.01877 135 4YY 0.00145 136 4ZZ 0.00195 137 4XY 0.00682 138 4XZ 0.00540 139 4YZ 0.01181 140 12 C 1S 1.99276 141 2S 0.70020 142 2PX 0.62543 143 2PY 0.72147 144 2PZ 0.68653 145 3S 0.59461 146 3PX 0.30062 147 3PY 0.25808 148 3PZ 0.26729 149 4XX -0.01311 150 4YY 0.01113 151 4ZZ -0.00681 152 4XY 0.00435 153 4XZ 0.00835 154 4YZ 0.00663 155 13 C 1S 1.99221 156 2S 0.68115 157 2PX 0.70429 158 2PY 0.68831 159 2PZ 0.70885 160 3S 0.58526 161 3PX 0.30526 162 3PY 0.26733 163 3PZ 0.31051 164 4XX 0.00285 165 4YY -0.00231 166 4ZZ 0.00533 167 4XY 0.00729 168 4XZ 0.00598 169 4YZ 0.00733 170 14 H 1S 0.52576 171 2S 0.32935 172 15 H 1S 0.53324 173 2S 0.33865 174 16 H 1S 0.53324 175 2S 0.33865 176 17 H 1S 0.53124 177 2S 0.34273 178 18 H 1S 0.53330 179 2S 0.34519 180 19 H 1S 0.53330 181 2S 0.34519 182 20 H 1S 0.53160 183 2S 0.30282 184 21 H 1S 0.53159 185 2S 0.30282 186 22 H 1S 0.52576 187 2S 0.32935 188 23 H 1S 0.53124 189 2S 0.34273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669261 -0.053338 -0.053338 0.355661 0.361530 0.250641 2 C -0.053338 4.932014 0.471486 0.004157 0.003750 -0.036306 3 C -0.053338 0.471486 4.932023 0.004159 0.003748 0.226596 4 H 0.355661 0.004157 0.004159 0.620086 -0.059681 -0.037543 5 H 0.361530 0.003750 0.003748 -0.059681 0.626094 -0.044660 6 O 0.250641 -0.036306 0.226596 -0.037543 -0.044660 8.234608 7 O 0.250637 0.226597 -0.036305 -0.037542 -0.044661 -0.040874 8 C -0.000034 -0.025146 -0.012984 0.000005 -0.000039 0.000257 9 C 0.000364 0.159101 -0.012647 -0.000134 0.001403 -0.000166 10 C -0.000110 -0.021702 -0.036075 0.000462 -0.000764 0.002954 11 C -0.000110 -0.036078 -0.021700 0.000462 -0.000763 0.003095 12 C 0.000364 -0.012645 0.159102 -0.000134 0.001404 -0.032977 13 C -0.000034 -0.012984 -0.025150 0.000005 -0.000039 0.000866 14 H 0.000001 0.002910 0.000493 0.000000 0.000002 -0.000001 15 H -0.000118 -0.014489 0.001638 0.000001 -0.000006 -0.000020 16 H -0.000118 0.001638 -0.014491 0.000001 -0.000006 0.001670 17 H -0.000011 0.000641 -0.006428 0.000000 -0.000003 0.000187 18 H -0.000235 0.000524 0.000658 -0.000005 0.001128 0.000094 19 H -0.000235 0.000657 0.000524 -0.000005 0.001127 -0.000046 20 H 0.005552 -0.040673 0.367983 0.000066 -0.000345 -0.034810 21 H 0.005552 0.367983 -0.040673 0.000066 -0.000345 0.002058 22 H 0.000001 0.000493 0.002911 0.000000 0.000002 -0.000042 23 H -0.000011 -0.006431 0.000641 0.000000 -0.000003 -0.000005 7 8 9 10 11 12 1 C 0.250637 -0.000034 0.000364 -0.000110 -0.000110 0.000364 2 C 0.226597 -0.025146 0.159101 -0.021702 -0.036078 -0.012645 3 C -0.036305 -0.012984 -0.012647 -0.036075 -0.021700 0.159102 4 H -0.037542 0.000005 -0.000134 0.000462 0.000462 -0.000134 5 H -0.044661 -0.000039 0.001403 -0.000764 -0.000763 0.001404 6 O -0.040874 0.000257 -0.000166 0.002954 0.003095 -0.032977 7 O 8.234607 0.000865 -0.032976 0.003097 0.002956 -0.000167 8 C 0.000865 5.086069 0.365907 -0.024936 -0.029306 -0.038504 9 C -0.032976 0.365907 5.034182 0.528003 -0.040476 -0.023547 10 C 0.003097 -0.024936 0.528003 4.882596 0.551367 -0.040478 11 C 0.002956 -0.029306 -0.040476 0.551367 4.882628 0.527995 12 C -0.000167 -0.038504 -0.023547 -0.040478 0.527995 5.034183 13 C 0.000257 0.334347 -0.038508 -0.029301 -0.024938 0.365900 14 H -0.000042 0.363285 -0.033025 -0.006289 0.002365 0.002074 15 H 0.001669 -0.051168 0.361982 -0.036893 0.006847 0.000278 16 H -0.000020 0.005493 0.000278 0.006847 -0.036894 0.361982 17 H -0.000005 -0.030678 0.002020 0.000771 0.004050 -0.039159 18 H -0.000046 -0.000131 0.005937 -0.050671 0.368951 -0.050519 19 H 0.000094 0.005176 -0.050518 0.368951 -0.050671 0.005937 20 H 0.002058 0.000142 0.002269 0.001386 0.000170 -0.034836 21 H -0.034809 -0.002552 -0.034838 0.000170 0.001386 0.002269 22 H -0.000001 -0.035439 0.002072 0.002367 -0.006292 -0.033028 23 H 0.000187 0.359015 -0.039166 0.004049 0.000771 0.002019 13 14 15 16 17 18 1 C -0.000034 0.000001 -0.000118 -0.000118 -0.000011 -0.000235 2 C -0.012984 0.002910 -0.014489 0.001638 0.000641 0.000524 3 C -0.025150 0.000493 0.001638 -0.014491 -0.006428 0.000658 4 H 0.000005 0.000000 0.000001 0.000001 0.000000 -0.000005 5 H -0.000039 0.000002 -0.000006 -0.000006 -0.000003 0.001128 6 O 0.000866 -0.000001 -0.000020 0.001670 0.000187 0.000094 7 O 0.000257 -0.000042 0.001669 -0.000020 -0.000005 -0.000046 8 C 0.334347 0.363285 -0.051168 0.005493 -0.030678 -0.000131 9 C -0.038508 -0.033025 0.361982 0.000278 0.002020 0.005937 10 C -0.029301 -0.006289 -0.036893 0.006847 0.000771 -0.050671 11 C -0.024938 0.002365 0.006847 -0.036894 0.004050 0.368951 12 C 0.365900 0.002074 0.000278 0.361982 -0.039159 -0.050519 13 C 5.086068 -0.035438 0.005493 -0.051166 0.359018 0.005176 14 H -0.035438 0.608941 -0.000898 -0.000119 0.004904 0.000005 15 H 0.005493 -0.000898 0.607346 -0.000004 -0.000179 -0.000140 16 H -0.051166 -0.000119 -0.000004 0.607342 -0.001366 -0.007364 17 H 0.359018 0.004904 -0.000179 -0.001366 0.627267 -0.000175 18 H 0.005176 0.000005 -0.000140 -0.007364 -0.000175 0.612711 19 H -0.000131 -0.000024 -0.007365 -0.000140 0.000015 -0.007235 20 H -0.002549 0.000025 -0.000062 -0.000545 0.008628 -0.000176 21 H 0.000142 -0.000344 -0.000545 -0.000062 -0.000586 0.000013 22 H 0.363285 -0.011027 -0.000119 -0.000897 -0.042682 -0.000024 23 H -0.030678 -0.042684 -0.001364 -0.000179 -0.012257 0.000015 19 20 21 22 23 1 C -0.000235 0.005552 0.005552 0.000001 -0.000011 2 C 0.000657 -0.040673 0.367983 0.000493 -0.006431 3 C 0.000524 0.367983 -0.040673 0.002911 0.000641 4 H -0.000005 0.000066 0.000066 0.000000 0.000000 5 H 0.001127 -0.000345 -0.000345 0.000002 -0.000003 6 O -0.000046 -0.034810 0.002058 -0.000042 -0.000005 7 O 0.000094 0.002058 -0.034809 -0.000001 0.000187 8 C 0.005176 0.000142 -0.002552 -0.035439 0.359015 9 C -0.050518 0.002269 -0.034838 0.002072 -0.039166 10 C 0.368951 0.001386 0.000170 0.002367 0.004049 11 C -0.050671 0.000170 0.001386 -0.006292 0.000771 12 C 0.005937 -0.034836 0.002269 -0.033028 0.002019 13 C -0.000131 -0.002549 0.000142 0.363285 -0.030678 14 H -0.000024 0.000025 -0.000344 -0.011027 -0.042684 15 H -0.007365 -0.000062 -0.000545 -0.000119 -0.001364 16 H -0.000140 -0.000545 -0.000062 -0.000897 -0.000179 17 H 0.000015 0.008628 -0.000586 -0.042682 -0.012257 18 H -0.007235 -0.000176 0.000013 -0.000024 0.000015 19 H 0.612711 0.000013 -0.000176 0.000005 -0.000175 20 H 0.000013 0.562668 -0.001619 -0.000344 -0.000587 21 H -0.000176 -0.001619 0.562666 0.000025 0.008632 22 H 0.000005 -0.000344 0.000025 0.608941 0.004906 23 H -0.000175 -0.000587 0.008632 0.004906 0.627283 Mulliken charges: 1 1 C 0.208127 2 C 0.087841 3 C 0.087831 4 H 0.149911 5 H 0.151125 6 O -0.495575 7 O -0.495575 8 C -0.269644 9 C -0.157518 10 C -0.105798 11 C -0.105815 12 C -0.157512 13 C -0.269642 14 H 0.144885 15 H 0.128116 16 H 0.128119 17 H 0.126027 18 H 0.121508 19 H 0.121509 20 H 0.165584 21 H 0.165587 22 H 0.144887 23 H 0.126023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509163 2 C 0.253429 3 C 0.253415 6 O -0.495575 7 O -0.495575 8 C 0.001264 9 C -0.029402 10 C 0.015710 11 C 0.015693 12 C -0.029394 13 C 0.001272 APT charges: 1 1 C -0.524148 2 C -0.353751 3 C -0.353750 4 H 0.634372 5 H 0.304437 6 O -0.333009 7 O -0.332998 8 C -0.945874 9 C -0.482167 10 C -0.497407 11 C -0.497418 12 C -0.482157 13 C -0.945908 14 H 0.558164 15 H 0.466531 16 H 0.466519 17 H 0.407779 18 H 0.489230 19 H 0.489241 20 H 0.483228 21 H 0.483231 22 H 0.558135 23 H 0.407721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414661 2 C 0.129479 3 C 0.129478 6 O -0.333009 7 O -0.332998 8 C 0.020012 9 C -0.015636 10 C -0.008166 11 C -0.008189 12 C -0.015637 13 C 0.020007 Electronic spatial extent (au): = 1410.8802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0000 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6256 YY= -66.2821 ZZ= -62.7798 XY= 0.0000 XZ= -3.8734 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0631 YY= -1.7196 ZZ= 1.7827 XY= 0.0000 XZ= -3.8734 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3722 YYY= 0.0005 ZZZ= -3.1496 XYY= 4.3876 XXY= 0.0001 XXZ= 2.3022 XZZ= -9.8001 YZZ= -0.0001 YYZ= -2.9590 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6751 YYYY= -455.1771 ZZZZ= -374.2122 XXXY= 0.0003 XXXZ= -9.5881 YYYX= 0.0007 YYYZ= 0.0000 ZZZX= -10.5870 ZZZY= 0.0018 XXYY= -266.3739 XXZZ= -239.5851 YYZZ= -133.3013 XXYZ= -0.0010 YYXZ= -2.6219 ZZXY= -0.0007 N-N= 6.586058977213D+02 E-N=-2.482280903468D+03 KE= 4.957891754749D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163905 29.027119 2 O -19.163901 29.027159 3 O -10.286456 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187132 15.881940 7 O -10.187126 15.889066 8 O -10.186833 15.885221 9 O -10.186668 15.891344 10 O -10.168970 15.876888 11 O -10.168461 15.886273 12 O -1.082300 2.281186 13 O -0.993386 2.765545 14 O -0.837186 1.387769 15 O -0.757765 1.701609 16 O -0.738129 1.479146 17 O -0.733938 1.508616 18 O -0.638594 1.878894 19 O -0.608259 1.657924 20 O -0.605050 1.474746 21 O -0.588937 1.404262 22 O -0.528068 1.220370 23 O -0.500991 1.094761 24 O -0.491874 1.131484 25 O -0.473671 1.379816 26 O -0.455840 1.073742 27 O -0.443113 1.579177 28 O -0.425373 1.499257 29 O -0.410448 1.463115 30 O -0.399142 1.225080 31 O -0.392707 1.412525 32 O -0.383717 1.619326 33 O -0.360428 1.478036 34 O -0.355799 1.406816 35 O -0.342289 2.175915 36 O -0.331819 1.831769 37 O -0.323119 1.599552 38 O -0.319421 1.390267 39 O -0.273361 1.543128 40 O -0.198838 1.477054 41 O -0.186868 1.722670 42 V 0.005917 1.530618 43 V 0.019101 1.559274 44 V 0.078061 0.905453 45 V 0.101099 1.301764 46 V 0.106977 1.765954 47 V 0.113312 0.960007 48 V 0.129694 1.412742 49 V 0.136533 1.020819 50 V 0.141429 1.650649 51 V 0.145591 1.326918 52 V 0.165783 1.506825 53 V 0.171156 1.265970 54 V 0.177469 2.081874 55 V 0.186047 1.325539 56 V 0.193996 1.257343 57 V 0.201051 1.189923 58 V 0.204918 1.857616 59 V 0.242648 1.294875 60 V 0.243553 1.344168 61 V 0.246195 1.479929 62 V 0.309019 1.659782 63 V 0.313267 1.479131 64 V 0.327756 1.969957 65 V 0.360820 2.360566 66 V 0.434735 1.985511 67 V 0.467523 1.773543 68 V 0.477476 1.914350 69 V 0.497653 1.773045 70 V 0.506207 2.037189 71 V 0.524943 2.185426 72 V 0.535788 2.539167 73 V 0.537509 1.838521 74 V 0.567298 1.920584 75 V 0.568551 2.043411 76 V 0.577416 1.970518 77 V 0.583396 2.334094 78 V 0.604431 2.045907 79 V 0.641468 2.022148 80 V 0.652260 2.614622 81 V 0.659467 2.489446 82 V 0.688220 2.482727 83 V 0.702203 2.264472 84 V 0.726610 2.406894 85 V 0.744896 2.523326 86 V 0.774376 2.631203 87 V 0.775903 2.353896 88 V 0.801066 2.692984 89 V 0.816247 2.476573 90 V 0.837228 2.554447 91 V 0.837934 2.585405 92 V 0.848578 2.554735 93 V 0.848776 2.770644 94 V 0.863252 2.746159 95 V 0.864886 2.527262 96 V 0.880519 2.371594 97 V 0.884234 2.798275 98 V 0.892383 2.699373 99 V 0.893262 2.452104 100 V 0.907812 2.747489 101 V 0.938231 2.572297 102 V 0.944830 2.524323 103 V 0.954401 2.755054 104 V 0.962558 2.530300 105 V 0.982518 2.441422 106 V 1.029860 2.690046 107 V 1.064498 2.450791 108 V 1.086265 2.994111 109 V 1.122032 2.877283 110 V 1.144941 2.503196 111 V 1.147210 2.553954 112 V 1.196604 2.585886 113 V 1.224659 2.451415 114 V 1.231776 2.876897 115 V 1.245490 2.478346 116 V 1.297406 2.511381 117 V 1.344884 2.607523 118 V 1.374642 3.124231 119 V 1.431264 2.578140 120 V 1.440117 2.656665 121 V 1.463601 2.576152 122 V 1.476326 2.705571 123 V 1.480444 2.654416 124 V 1.543891 2.793784 125 V 1.580763 2.915864 126 V 1.633086 2.802606 127 V 1.652828 2.866692 128 V 1.657415 2.802510 129 V 1.710514 2.860734 130 V 1.726732 2.975203 131 V 1.756307 2.871166 132 V 1.763783 3.101086 133 V 1.787087 3.000114 134 V 1.854160 3.079466 135 V 1.867184 3.244068 136 V 1.890511 3.359320 137 V 1.904244 3.244843 138 V 1.937033 3.850758 139 V 1.971106 3.351430 140 V 1.985204 3.390076 141 V 1.994308 3.626925 142 V 2.017012 3.348449 143 V 2.027819 3.710583 144 V 2.029066 3.573583 145 V 2.070533 3.515243 146 V 2.094938 3.415752 147 V 2.120245 3.509918 148 V 2.152100 3.660070 149 V 2.172387 3.668699 150 V 2.198745 3.524762 151 V 2.241609 3.550253 152 V 2.248888 3.642919 153 V 2.288163 3.667060 154 V 2.297468 3.636192 155 V 2.319313 3.622403 156 V 2.328105 3.671558 157 V 2.367145 3.732955 158 V 2.407000 3.698382 159 V 2.410556 3.830590 160 V 2.447961 3.862718 161 V 2.458518 3.838737 162 V 2.462209 3.861125 163 V 2.515045 3.921322 164 V 2.548411 4.010389 165 V 2.594703 4.321059 166 V 2.632904 4.380362 167 V 2.658538 4.255608 168 V 2.685529 4.264826 169 V 2.695450 4.394503 170 V 2.700887 4.328772 171 V 2.735168 4.248732 172 V 2.755511 4.280750 173 V 2.839760 4.447392 174 V 2.853372 4.627086 175 V 2.869589 4.634600 176 V 2.939314 4.756085 177 V 3.125335 4.954461 178 V 3.133006 4.821323 179 V 4.016000 10.859652 180 V 4.118490 10.602729 181 V 4.151379 10.153219 182 V 4.247219 10.260302 183 V 4.287175 10.375105 184 V 4.389999 10.568935 185 V 4.421300 10.507650 186 V 4.464741 10.424747 187 V 4.521903 10.546747 188 V 4.645709 10.712797 189 V 4.892661 11.636434 Total kinetic energy from orbitals= 4.957891754749D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 0.002 173.592 16.427 -0.001 165.688 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022876585 -0.000000506 -0.021294819 2 6 0.004296375 -0.014636723 0.020485463 3 6 0.004294659 0.014633597 0.020483775 4 1 0.000564307 0.000000373 0.007630835 5 1 0.008498099 -0.000000036 -0.002826091 6 8 0.003993930 -0.018075913 -0.000471169 7 8 0.003993493 0.018077682 -0.000471821 8 6 -0.014049428 -0.008921824 -0.000105035 9 6 0.011011584 0.001653581 -0.018265132 10 6 -0.004972589 0.015249362 0.013701184 11 6 -0.004972664 -0.015250274 0.013697592 12 6 0.011012061 -0.001652640 -0.018265894 13 6 -0.014051298 0.008922168 -0.000099197 14 1 0.005670909 0.002518187 -0.003751256 15 1 -0.001647571 -0.000153910 0.003609785 16 1 -0.001648394 0.000153648 0.003609697 17 1 0.000764879 0.000223357 0.004953639 18 1 0.001479791 0.000387978 -0.000141151 19 1 0.001479109 -0.000387632 -0.000142457 20 1 0.000362360 -0.003914353 -0.011768086 21 1 0.000362152 0.003915998 -0.011770682 22 1 0.005671417 -0.002516653 -0.003753318 23 1 0.000763405 -0.000225468 0.004954137 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876585 RMS 0.009297729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478907 RMS 0.003591402 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 0.00242 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 --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 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 --- 0.41546 0.41729 0.43885 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D9 D18 1 -0.55188 -0.55186 0.18633 -0.18632 -0.14234 D30 R5 D69 D60 D72 1 0.14234 0.13195 0.12185 -0.12184 0.12041 RFO step: Lambda0=4.218896758D-03 Lambda=-1.19716176D-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)= 0.03930279 RMS(Int)= 0.00049650 Iteration 2 RMS(Cart)= 0.00048861 RMS(Int)= 0.00016083 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R2 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R3 2.74589 -0.01548 0.00000 -0.04369 -0.04348 2.70241 R4 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R5 2.64439 0.00247 0.00000 -0.02292 -0.02276 2.62163 R6 2.66726 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R7 4.04786 0.00084 0.00000 0.18361 0.18373 4.23159 R8 2.02812 0.00530 0.00000 0.00886 0.00886 2.03699 R9 2.66727 -0.00893 0.00000 -0.03077 -0.03085 2.63642 R10 4.04782 0.00084 0.00000 0.18360 0.18373 4.23155 R11 2.02812 0.00530 0.00000 0.00886 0.00886 2.03699 R12 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R13 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R14 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R15 2.08946 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R16 2.62359 0.01191 0.00000 -0.00451 -0.00465 2.61894 R17 2.05834 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R18 2.66063 -0.01157 0.00000 0.00280 0.00251 2.66314 R19 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R20 2.62359 0.01191 0.00000 -0.00451 -0.00465 2.61894 R21 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R22 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R23 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R24 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R25 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 A1 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 A2 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A3 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A4 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A5 1.89741 0.00171 0.00000 0.01534 0.01503 1.91245 A6 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A7 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A8 1.88254 -0.00061 0.00000 -0.00885 -0.00863 1.87391 A9 2.29954 -0.00319 0.00000 -0.03813 -0.03821 2.26133 A10 1.77886 0.00558 0.00000 0.01674 0.01665 1.79552 A11 1.94731 0.00302 0.00000 0.03836 0.03849 1.98580 A12 1.53317 0.00226 0.00000 0.00130 0.00046 1.53363 A13 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A14 1.88255 -0.00061 0.00000 -0.00885 -0.00863 1.87392 A15 2.29950 -0.00319 0.00000 -0.03811 -0.03819 2.26131 A16 1.77883 0.00558 0.00000 0.01673 0.01665 1.79548 A17 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A18 1.53324 0.00226 0.00000 0.00129 0.00046 1.53370 A19 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86696 A20 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A21 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A22 1.87874 0.00169 0.00000 0.00319 0.00325 1.88200 A23 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A24 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A25 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A26 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A27 1.66225 0.00102 0.00000 -0.01264 -0.01280 1.64945 A28 1.70228 0.00252 0.00000 0.00319 0.00321 1.70548 A29 1.71231 0.00001 0.00000 0.00308 0.00326 1.71557 A30 2.09451 0.00006 0.00000 0.00585 0.00600 2.10051 A31 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02029 A32 2.09655 -0.00076 0.00000 -0.00753 -0.00768 2.08887 A33 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A34 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A35 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A36 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A37 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A38 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A39 1.70231 0.00252 0.00000 0.00319 0.00320 1.70551 A40 1.66230 0.00102 0.00000 -0.01264 -0.01280 1.64950 A41 1.71228 0.00001 0.00000 0.00307 0.00326 1.71555 A42 2.09447 0.00006 0.00000 0.00585 0.00600 2.10048 A43 2.09655 -0.00076 0.00000 -0.00753 -0.00767 2.08887 A44 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A45 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A46 1.92714 0.00171 0.00000 0.00917 0.00916 1.93630 A47 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A48 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A49 1.87873 0.00169 0.00000 0.00319 0.00325 1.88198 A50 1.83856 -0.00054 0.00000 -0.00058 -0.00060 1.83795 D1 2.17560 0.00393 0.00000 0.01702 0.01729 2.19289 D2 -1.88887 -0.00396 0.00000 -0.05223 -0.05245 -1.94133 D3 0.15275 0.00084 0.00000 -0.02008 -0.02009 0.13265 D4 -2.17557 -0.00393 0.00000 -0.01702 -0.01729 -2.19286 D5 1.88891 0.00396 0.00000 0.05223 0.05245 1.94136 D6 -0.15272 -0.00084 0.00000 0.02008 0.02009 -0.13263 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -1.91994 -0.00473 0.00000 -0.01443 -0.01438 -1.93431 D9 2.55547 -0.00564 0.00000 0.01336 0.01309 2.56855 D10 1.92006 0.00473 0.00000 0.01443 0.01437 1.93444 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D12 -1.80770 -0.00091 0.00000 0.02779 0.02746 -1.78024 D13 -2.55543 0.00564 0.00000 -0.01336 -0.01308 -2.56851 D14 1.80777 0.00091 0.00000 -0.02779 -0.02746 1.78031 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D16 0.09651 0.00019 0.00000 -0.01347 -0.01337 0.08314 D17 -1.89188 -0.00059 0.00000 -0.01092 -0.01100 -1.90288 D18 2.77836 -0.00602 0.00000 -0.02787 -0.02796 2.75041 D19 1.11674 0.00138 0.00000 0.00773 0.00773 1.12447 D20 -0.99939 0.00063 0.00000 0.00378 0.00367 -0.99572 D21 -3.12900 0.00079 0.00000 0.01006 0.01004 -3.11896 D22 3.12260 0.00025 0.00000 0.01041 0.01029 3.13289 D23 1.00648 -0.00050 0.00000 0.00646 0.00623 1.01270 D24 -1.12314 -0.00034 0.00000 0.01274 0.01259 -1.11054 D25 -1.21282 0.00406 0.00000 0.05065 0.05071 -1.16211 D26 2.95424 0.00331 0.00000 0.04670 0.04665 3.00089 D27 0.82463 0.00347 0.00000 0.05298 0.05302 0.87765 D28 -0.09659 -0.00019 0.00000 0.01347 0.01338 -0.08321 D29 1.89181 0.00059 0.00000 0.01092 0.01100 1.90281 D30 -2.77837 0.00602 0.00000 0.02786 0.02795 -2.75043 D31 0.99925 -0.00063 0.00000 -0.00379 -0.00368 0.99558 D32 -1.11685 -0.00138 0.00000 -0.00773 -0.00774 -1.12459 D33 3.12887 -0.00079 0.00000 -0.01006 -0.01004 3.11882 D34 -1.00660 0.00050 0.00000 -0.00647 -0.00623 -1.01283 D35 -3.12270 -0.00025 0.00000 -0.01041 -0.01029 -3.13299 D36 1.12301 0.00034 0.00000 -0.01274 -0.01260 1.11042 D37 -2.95439 -0.00331 0.00000 -0.04669 -0.04664 -3.00103 D38 1.21269 -0.00406 0.00000 -0.05064 -0.05070 1.16199 D39 -0.82478 -0.00347 0.00000 -0.05296 -0.05301 -0.87778 D40 -1.18895 -0.00059 0.00000 -0.01616 -0.01596 -1.20491 D41 0.58830 0.00301 0.00000 -0.01885 -0.01877 0.56952 D42 -2.96181 -0.00097 0.00000 -0.01405 -0.01393 -2.97574 D43 2.99022 -0.00109 0.00000 -0.01400 -0.01389 2.97634 D44 -1.51571 0.00251 0.00000 -0.01669 -0.01670 -1.53241 D45 1.21736 -0.00147 0.00000 -0.01189 -0.01185 1.20551 D46 0.98570 -0.00062 0.00000 -0.01072 -0.01064 0.97506 D47 2.76295 0.00298 0.00000 -0.01342 -0.01346 2.74950 D48 -0.78715 -0.00100 0.00000 -0.00861 -0.00861 -0.79576 D49 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D50 2.18129 -0.00176 0.00000 -0.00413 -0.00420 2.17709 D51 -2.08812 -0.00132 0.00000 -0.00157 -0.00161 -2.08973 D52 2.08848 0.00132 0.00000 0.00156 0.00160 2.09008 D53 -2.01358 -0.00044 0.00000 -0.00256 -0.00260 -2.01618 D54 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00019 D55 -2.18094 0.00176 0.00000 0.00412 0.00419 -2.17675 D56 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D57 2.01396 0.00044 0.00000 0.00255 0.00258 2.01654 D58 1.13624 -0.00078 0.00000 0.00659 0.00639 1.14262 D59 -1.81399 0.00074 0.00000 0.03452 0.03436 -1.77963 D60 -0.61834 -0.00355 0.00000 0.01813 0.01810 -0.60025 D61 2.71462 -0.00202 0.00000 0.04606 0.04607 2.76069 D62 2.95064 0.00061 0.00000 0.01015 0.01010 2.96075 D63 0.00042 0.00214 0.00000 0.03808 0.03808 0.03850 D64 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D65 -2.95168 0.00154 0.00000 0.02833 0.02846 -2.92322 D66 2.95172 -0.00154 0.00000 -0.02833 -0.02845 2.92326 D67 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D68 -1.13625 0.00078 0.00000 -0.00660 -0.00639 -1.14264 D69 0.61840 0.00355 0.00000 -0.01814 -0.01811 0.60029 D70 -2.95065 -0.00061 0.00000 -0.01016 -0.01011 -2.96076 D71 1.81398 -0.00074 0.00000 -0.03452 -0.03436 1.77962 D72 -2.71456 0.00202 0.00000 -0.04606 -0.04608 -2.76064 D73 -0.00042 -0.00214 0.00000 -0.03808 -0.03808 -0.03850 D74 1.18876 0.00059 0.00000 0.01617 0.01597 1.20472 D75 -0.98592 0.00062 0.00000 0.01074 0.01065 -0.97527 D76 -2.99044 0.00109 0.00000 0.01401 0.01390 -2.97654 D77 -0.58855 -0.00301 0.00000 0.01886 0.01878 -0.56977 D78 -2.76323 -0.00298 0.00000 0.01343 0.01347 -2.74976 D79 1.51544 -0.00251 0.00000 0.01670 0.01671 1.53215 D80 2.96162 0.00097 0.00000 0.01405 0.01393 2.97555 D81 0.78694 0.00100 0.00000 0.00862 0.00862 0.79556 D82 -1.21758 0.00147 0.00000 0.01190 0.01186 -1.20572 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190936 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-4.004656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441702 0.000019 0.278583 2 6 0 0.672428 -0.693662 -0.964187 3 6 0 0.672413 0.693644 -0.964192 4 1 0 3.493556 0.000007 -0.037698 5 1 0 2.338532 0.000041 1.370548 6 8 0 1.789319 1.150962 -0.264351 7 8 0 1.789308 -1.150950 -0.264295 8 6 0 -2.098433 -0.776153 -0.574846 9 6 0 -1.032280 -1.362073 0.324802 10 6 0 -0.656740 -0.704706 1.485625 11 6 0 -0.656670 0.704567 1.485679 12 6 0 -1.032178 1.362052 0.324911 13 6 0 -2.098457 0.776283 -0.574686 14 1 0 -3.076843 -1.135495 -0.216919 15 1 0 -0.880686 -2.437018 0.240758 16 1 0 -0.880494 2.436989 0.240940 17 1 0 -2.001346 1.169662 -1.597676 18 1 0 -0.179812 1.248305 2.297216 19 1 0 -0.179949 -1.248552 2.297130 20 1 0 0.319978 1.380203 -1.716757 21 1 0 0.320010 -1.380255 -1.716728 22 1 0 -3.076813 1.135516 -0.216501 23 1 0 -2.001126 -1.169319 -1.597902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270683 0.000000 3 C 2.270681 1.387307 0.000000 4 H 1.098376 3.049315 3.049323 0.000000 5 H 1.096828 2.950951 2.950940 1.821328 0.000000 6 O 1.430053 2.267124 1.395133 2.068935 2.073439 7 O 1.430057 1.395127 2.267121 2.068939 2.073436 8 C 4.684401 2.799297 3.160615 5.671093 4.906495 9 C 3.731753 2.239262 2.965377 4.740238 3.783029 10 C 3.399108 2.787183 3.118275 4.476840 3.079215 11 C 3.399027 3.118236 2.787195 4.476769 3.079099 12 C 3.731638 2.965369 2.239238 4.740139 3.782871 13 C 4.684410 3.160737 2.799333 5.671117 4.906461 14 H 5.655904 3.848462 4.238053 6.670204 5.756368 15 H 4.120539 2.627422 3.696629 5.015039 4.192737 16 H 4.120344 3.696604 2.627378 5.014861 4.192476 17 H 4.962771 3.319994 2.788706 5.830572 5.386363 18 H 3.536302 3.890283 3.416243 4.528101 2.959549 19 H 3.536455 3.416231 3.890356 4.528240 2.959777 20 H 3.223043 2.234167 1.077927 3.846528 3.938383 21 H 3.223041 1.077927 2.234179 3.846512 3.938390 22 H 5.655835 4.238129 3.848505 6.670165 5.756213 23 H 4.962587 2.788501 3.319644 5.830360 5.386254 6 7 8 9 10 6 O 0.000000 7 O 2.301912 0.000000 8 C 4.350264 3.918092 0.000000 9 C 3.824116 2.890150 1.513060 0.000000 10 C 3.533996 3.040478 2.515775 1.385883 0.000000 11 C 3.040516 3.533860 2.918386 2.399942 1.409274 12 C 2.890092 3.824019 2.553113 2.724125 2.399937 13 C 3.918098 4.350320 1.552436 2.553112 2.918349 14 H 5.376771 4.866406 1.102054 2.127214 2.990173 15 H 4.500851 3.006313 2.215082 1.088830 2.144936 16 H 3.006175 4.500713 3.531737 3.803018 3.386674 17 H 4.018364 4.640281 2.200411 3.323356 3.850711 18 H 3.232426 4.024326 4.003533 3.381004 2.168039 19 H 4.024533 3.232398 3.485970 2.151611 1.087031 20 H 2.078701 3.267310 3.435484 3.676499 3.944120 21 H 3.267312 2.078696 2.741843 2.448849 3.415475 22 H 4.866391 5.376741 2.177181 3.272778 3.484308 23 H 4.639993 4.018238 1.100314 2.161622 3.395789 11 12 13 14 15 11 C 0.000000 12 C 1.385884 0.000000 13 C 2.515750 1.513060 0.000000 14 H 3.484524 3.272915 2.177184 0.000000 15 H 3.386675 3.803020 3.531744 2.593557 0.000000 16 H 2.144938 1.088830 2.215090 4.218557 4.874007 17 H 3.395813 2.161630 1.100312 2.894293 4.200460 18 H 1.087031 2.151616 3.485947 4.516211 4.278066 19 H 2.168038 3.381005 4.003493 3.837345 2.476317 20 H 3.415542 2.448890 2.741874 4.485158 4.454732 21 H 3.944084 3.676540 3.435680 3.721283 2.527878 22 H 2.990021 2.127200 1.102055 2.271011 4.218419 23 H 3.850647 3.323238 2.200411 1.750836 2.498623 16 17 18 19 20 16 H 0.000000 17 H 2.498587 0.000000 18 H 2.476327 4.300507 0.000000 19 H 4.278071 4.933028 2.496857 0.000000 20 H 2.527945 2.333892 4.047118 4.824061 0.000000 21 H 4.454776 3.450355 4.823991 4.047018 2.760459 22 H 2.593627 1.750840 3.837201 4.515965 3.721401 23 H 4.200311 2.338981 4.932954 4.300493 3.449886 21 22 23 21 H 0.000000 22 H 4.485331 0.000000 23 H 2.333729 2.894414 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431554 -0.000013 0.347997 2 6 0 -0.698708 0.693663 -0.945084 3 6 0 -0.698696 -0.693644 -0.945089 4 1 0 -3.492059 0.000000 0.062063 5 1 0 -2.297058 -0.000034 1.436548 6 8 0 -1.795038 -1.150958 -0.213452 7 8 0 -1.795021 1.150954 -0.213398 8 6 0 2.082194 0.776148 -0.635500 9 6 0 1.042325 1.362071 0.294403 10 6 0 0.700285 0.704706 1.465535 11 6 0 0.700214 -0.704568 1.465593 12 6 0 1.042220 -1.362054 0.294517 13 6 0 2.082219 -0.776288 -0.635339 14 1 0 3.070483 1.135488 -0.305826 15 1 0 0.888382 2.437016 0.214747 16 1 0 0.888185 -2.436991 0.214939 17 1 0 1.955761 -1.169668 -1.655117 18 1 0 0.246863 -1.248304 2.290493 19 1 0 0.247003 1.248554 2.290401 20 1 0 -0.368026 -1.380204 -1.707466 21 1 0 -0.368052 1.380254 -1.707438 22 1 0 3.070460 -1.135523 -0.305406 23 1 0 1.955540 1.169313 -1.655339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376349 1.0404598 0.9659882 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 653.9178224090 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000000 -0.013853 0.000001 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=164757679. 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) = -500.489121527 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005965028 -0.000000255 -0.006588011 2 6 0.000437414 -0.006640795 0.006958858 3 6 0.000436889 0.006639597 0.006958099 4 1 0.000466489 0.000000112 0.002491461 5 1 0.002965669 -0.000000004 -0.000671176 6 8 0.001790774 -0.004432273 -0.000189117 7 8 0.001790910 0.004432908 -0.000189122 8 6 -0.004724435 -0.002881328 0.000218505 9 6 0.004617099 0.000729805 -0.006808474 10 6 -0.002930206 0.004707275 0.004936297 11 6 -0.002929877 -0.004707477 0.004935118 12 6 0.004617361 -0.000729611 -0.006808747 13 6 -0.004725048 0.002881420 0.000220347 14 1 0.001480045 0.000607763 -0.001112143 15 1 -0.000904786 -0.000171763 0.001927030 16 1 -0.000905216 0.000171707 0.001927078 17 1 0.000432834 0.000035481 0.001383798 18 1 0.000908800 0.000056823 -0.000292931 19 1 0.000908549 -0.000056785 -0.000293265 20 1 0.000159754 -0.002435869 -0.004636796 21 1 0.000159817 0.002436700 -0.004637945 22 1 0.001480104 -0.000607171 -0.001112912 23 1 0.000432088 -0.000036260 0.001384049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006958858 RMS 0.003211182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890631 RMS 0.001175302 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41543 0.41745 0.43866 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D9 D18 1 -0.55904 -0.55902 0.17959 -0.17957 -0.14573 D30 R5 D69 D60 D72 1 0.14572 0.12719 0.11963 -0.11962 0.11607 RFO step: Lambda0=5.916852454D-04 Lambda=-2.37049229D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505525 RMS(Int)= 0.00048808 Iteration 2 RMS(Cart)= 0.00053732 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R2 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R3 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R4 2.70242 -0.00359 0.00000 -0.01189 -0.01185 2.69056 R5 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R6 2.63641 -0.00146 0.00000 -0.01139 -0.01140 2.62501 R7 4.23159 0.00085 0.00000 0.11066 0.11070 4.34229 R8 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R9 2.63642 -0.00146 0.00000 -0.01139 -0.01141 2.62501 R10 4.23155 0.00085 0.00000 0.11067 0.11070 4.34225 R11 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R12 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R13 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R14 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R15 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R16 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R17 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R18 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R19 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R20 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R21 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R22 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R23 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R24 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R25 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 A1 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A2 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A3 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A4 1.91245 0.00062 0.00000 0.00442 0.00446 1.91692 A5 1.91245 0.00062 0.00000 0.00443 0.00447 1.91691 A6 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A7 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90690 A8 1.87391 -0.00034 0.00000 -0.00522 -0.00514 1.86876 A9 2.26133 -0.00151 0.00000 -0.03791 -0.03788 2.22345 A10 1.79552 0.00236 0.00000 0.01206 0.01205 1.80757 A11 1.98580 0.00117 0.00000 0.02803 0.02797 2.01376 A12 1.53363 0.00095 0.00000 0.01025 0.00989 1.54353 A13 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90691 A14 1.87392 -0.00034 0.00000 -0.00522 -0.00515 1.86877 A15 2.26131 -0.00151 0.00000 -0.03790 -0.03786 2.22345 A16 1.79548 0.00236 0.00000 0.01206 0.01205 1.80753 A17 1.98580 0.00117 0.00000 0.02802 0.02796 2.01376 A18 1.53370 0.00095 0.00000 0.01023 0.00987 1.54357 A19 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A20 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A21 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A22 1.88200 0.00060 0.00000 0.00301 0.00303 1.88503 A23 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A24 1.90288 0.00005 0.00000 0.00062 0.00065 1.90354 A25 1.93630 0.00054 0.00000 0.00177 0.00178 1.93807 A26 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A27 1.64945 0.00032 0.00000 -0.00910 -0.00918 1.64027 A28 1.70548 0.00112 0.00000 0.00242 0.00245 1.70793 A29 1.71557 0.00007 0.00000 0.01322 0.01331 1.72888 A30 2.10051 -0.00011 0.00000 0.00310 0.00316 2.10367 A31 2.02029 -0.00020 0.00000 0.00407 0.00411 2.02440 A32 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A33 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A34 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A35 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A36 2.06504 -0.00011 0.00000 0.00317 0.00311 2.06816 A37 2.09469 0.00005 0.00000 -0.00333 -0.00351 2.09117 A38 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A39 1.70551 0.00112 0.00000 0.00241 0.00244 1.70795 A40 1.64950 0.00032 0.00000 -0.00911 -0.00919 1.64031 A41 1.71555 0.00007 0.00000 0.01322 0.01331 1.72886 A42 2.10048 -0.00011 0.00000 0.00311 0.00317 2.10364 A43 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A44 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02441 A45 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A46 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A47 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A48 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A49 1.88198 0.00060 0.00000 0.00301 0.00303 1.88501 A50 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 D1 2.19289 0.00124 0.00000 -0.02875 -0.02872 2.16417 D2 -1.94133 -0.00148 0.00000 -0.06286 -0.06285 -2.00417 D3 0.13265 0.00015 0.00000 -0.05045 -0.05045 0.08221 D4 -2.19286 -0.00124 0.00000 0.02875 0.02871 -2.16415 D5 1.94136 0.00148 0.00000 0.06286 0.06284 2.00420 D6 -0.13263 -0.00015 0.00000 0.05044 0.05044 -0.08219 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D8 -1.93431 -0.00208 0.00000 -0.01247 -0.01243 -1.94674 D9 2.56855 -0.00234 0.00000 -0.00314 -0.00316 2.56540 D10 1.93444 0.00208 0.00000 0.01244 0.01240 1.94684 D11 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D12 -1.78024 -0.00026 0.00000 0.00931 0.00926 -1.77098 D13 -2.56851 0.00234 0.00000 0.00314 0.00316 -2.56536 D14 1.78031 0.00026 0.00000 -0.00931 -0.00926 1.77106 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D16 0.08314 0.00001 0.00000 -0.03191 -0.03180 0.05134 D17 -1.90288 -0.00032 0.00000 -0.03270 -0.03268 -1.93556 D18 2.75041 -0.00276 0.00000 -0.05684 -0.05711 2.69330 D19 1.12447 0.00043 0.00000 0.00446 0.00447 1.12894 D20 -0.99572 0.00027 0.00000 0.00274 0.00271 -0.99301 D21 -3.11896 0.00030 0.00000 0.00892 0.00890 -3.11006 D22 3.13289 0.00020 0.00000 0.01039 0.01026 -3.14004 D23 1.01270 0.00004 0.00000 0.00867 0.00850 1.02120 D24 -1.11054 0.00007 0.00000 0.01485 0.01469 -1.09585 D25 -1.16211 0.00176 0.00000 0.04231 0.04236 -1.11975 D26 3.00089 0.00161 0.00000 0.04060 0.04059 3.04148 D27 0.87765 0.00164 0.00000 0.04678 0.04679 0.92443 D28 -0.08321 -0.00001 0.00000 0.03193 0.03182 -0.05139 D29 1.90281 0.00032 0.00000 0.03272 0.03269 1.93550 D30 -2.75043 0.00275 0.00000 0.05684 0.05710 -2.69333 D31 0.99558 -0.00027 0.00000 -0.00272 -0.00269 0.99289 D32 -1.12459 -0.00043 0.00000 -0.00444 -0.00446 -1.12904 D33 3.11882 -0.00030 0.00000 -0.00890 -0.00888 3.10994 D34 -1.01283 -0.00004 0.00000 -0.00865 -0.00848 -1.02131 D35 -3.13299 -0.00020 0.00000 -0.01037 -0.01025 3.13994 D36 1.11042 -0.00007 0.00000 -0.01483 -0.01467 1.09575 D37 -3.00103 -0.00161 0.00000 -0.04057 -0.04057 -3.04160 D38 1.16199 -0.00176 0.00000 -0.04229 -0.04233 1.11966 D39 -0.87778 -0.00164 0.00000 -0.04675 -0.04676 -0.92454 D40 -1.20491 -0.00033 0.00000 -0.01008 -0.01003 -1.21495 D41 0.56952 0.00117 0.00000 -0.01220 -0.01218 0.55734 D42 -2.97574 -0.00053 0.00000 -0.02105 -0.02104 -2.99678 D43 2.97634 -0.00052 0.00000 -0.01305 -0.01302 2.96332 D44 -1.53241 0.00098 0.00000 -0.01517 -0.01517 -1.54758 D45 1.20551 -0.00072 0.00000 -0.02402 -0.02403 1.18148 D46 0.97506 -0.00039 0.00000 -0.01204 -0.01201 0.96306 D47 2.74950 0.00111 0.00000 -0.01415 -0.01415 2.73535 D48 -0.79576 -0.00059 0.00000 -0.02300 -0.02302 -0.81878 D49 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D50 2.17709 -0.00068 0.00000 -0.00613 -0.00615 2.17093 D51 -2.08973 -0.00050 0.00000 -0.00441 -0.00442 -2.09415 D52 2.09008 0.00050 0.00000 0.00434 0.00435 2.09443 D53 -2.01618 -0.00017 0.00000 -0.00176 -0.00177 -2.01795 D54 0.00019 0.00000 0.00000 -0.00004 -0.00004 0.00015 D55 -2.17675 0.00068 0.00000 0.00606 0.00608 -2.17067 D56 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D57 2.01654 0.00017 0.00000 0.00168 0.00169 2.01824 D58 1.14262 -0.00029 0.00000 0.00344 0.00336 1.14598 D59 -1.77963 0.00043 0.00000 0.03390 0.03384 -1.74578 D60 -0.60025 -0.00134 0.00000 0.01197 0.01196 -0.58829 D61 2.76069 -0.00062 0.00000 0.04243 0.04244 2.80313 D62 2.96075 0.00040 0.00000 0.01787 0.01780 2.97854 D63 0.03850 0.00112 0.00000 0.04833 0.04828 0.08678 D64 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D65 -2.92322 0.00073 0.00000 0.03064 0.03070 -2.89252 D66 2.92326 -0.00073 0.00000 -0.03064 -0.03070 2.89256 D67 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D68 -1.14264 0.00029 0.00000 -0.00344 -0.00336 -1.14600 D69 0.60029 0.00134 0.00000 -0.01198 -0.01197 0.58832 D70 -2.96076 -0.00040 0.00000 -0.01787 -0.01780 -2.97856 D71 1.77962 -0.00043 0.00000 -0.03391 -0.03385 1.74577 D72 -2.76064 0.00062 0.00000 -0.04245 -0.04246 -2.80310 D73 -0.03850 -0.00112 0.00000 -0.04833 -0.04829 -0.08679 D74 1.20472 0.00033 0.00000 0.01013 0.01007 1.21480 D75 -0.97527 0.00039 0.00000 0.01208 0.01206 -0.96321 D76 -2.97654 0.00052 0.00000 0.01310 0.01307 -2.96348 D77 -0.56977 -0.00117 0.00000 0.01225 0.01223 -0.55754 D78 -2.74976 -0.00111 0.00000 0.01421 0.01421 -2.73554 D79 1.53215 -0.00098 0.00000 0.01523 0.01522 1.54738 D80 2.97555 0.00053 0.00000 0.02109 0.02108 2.99663 D81 0.79556 0.00059 0.00000 0.02305 0.02307 0.81863 D82 -1.20572 0.00072 0.00000 0.02407 0.02408 -1.18164 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217527 0.001800 NO RMS Displacement 0.035030 0.001200 NO Predicted change in Energy=-9.744432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486526 0.000013 0.242089 2 6 0 0.701478 -0.691034 -0.956559 3 6 0 0.701467 0.691030 -0.956557 4 1 0 3.530008 0.000007 -0.105275 5 1 0 2.453642 0.000023 1.338805 6 8 0 1.813387 1.149184 -0.261346 7 8 0 1.813380 -1.149171 -0.261316 8 6 0 -2.110387 -0.778862 -0.578303 9 6 0 -1.065644 -1.365641 0.348145 10 6 0 -0.705987 -0.705627 1.509625 11 6 0 -0.705924 0.705488 1.509680 12 6 0 -1.065554 1.365619 0.348258 13 6 0 -2.110402 0.778984 -0.578162 14 1 0 -3.095538 -1.137787 -0.249894 15 1 0 -0.923496 -2.443301 0.285335 16 1 0 -0.923327 2.443272 0.285525 17 1 0 -1.982252 1.173443 -1.595123 18 1 0 -0.213262 1.246127 2.314389 19 1 0 -0.213388 -1.246372 2.314301 20 1 0 0.339133 1.347124 -1.734651 21 1 0 0.339162 -1.347139 -1.734653 22 1 0 -3.095513 1.137828 -0.249543 23 1 0 -1.982086 -1.173138 -1.595317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258473 0.000000 3 C 2.258472 1.382064 0.000000 4 H 1.099780 3.033613 3.033618 0.000000 5 H 1.097209 2.969232 2.969225 1.801091 0.000000 6 O 1.423783 2.259660 1.389097 2.071655 2.071468 7 O 1.423785 1.389093 2.259657 2.071658 2.071466 8 C 4.734057 2.838552 3.195337 5.713532 5.011220 9 C 3.807122 2.297840 3.009124 4.815662 3.902797 10 C 3.506668 2.839584 3.164432 4.587971 3.241972 11 C 3.506597 3.164394 2.839592 4.587908 3.241872 12 C 3.807024 3.009115 2.297820 4.815577 3.902663 13 C 4.734064 3.195436 2.838578 5.713550 5.011192 14 H 5.718049 3.887968 4.273311 6.724087 5.883195 15 H 4.195224 2.693191 3.742570 5.094705 4.299383 16 H 4.195057 3.742545 2.693154 5.094553 4.299161 17 H 4.972150 3.329632 2.800507 5.829375 5.446284 18 H 3.624375 3.910045 3.441505 4.628138 3.101116 19 H 3.624510 3.441498 3.910115 4.628263 3.101313 20 H 3.214578 2.211518 1.080359 3.827699 3.966354 21 H 3.214576 1.080359 2.211522 3.827685 3.966361 22 H 5.717997 4.273377 3.888001 6.724060 5.883075 23 H 4.972006 2.800348 3.329353 5.829209 5.446198 6 7 8 9 10 6 O 0.000000 7 O 2.298354 0.000000 8 C 4.383357 3.953929 0.000000 9 C 3.871000 2.950777 1.514629 0.000000 10 C 3.594983 3.111298 2.517369 1.383477 0.000000 11 C 3.111322 3.594868 2.921555 2.401695 1.411114 12 C 2.950722 3.870919 2.559100 2.731260 2.401691 13 C 3.953927 4.383405 1.557847 2.559098 2.921525 14 H 5.415524 4.908945 1.098727 2.128389 2.998770 15 H 4.549212 3.076376 2.219220 1.088807 2.136752 16 H 3.076253 4.549093 3.540828 3.812086 3.385443 17 H 4.023236 4.645471 2.204958 3.326171 3.846976 18 H 3.278889 4.059432 4.008408 3.378462 2.167894 19 H 4.059613 3.278878 3.490605 2.146237 1.087457 20 H 2.093617 3.252016 3.443415 3.697369 3.978868 21 H 3.252014 2.093617 2.767738 2.512344 3.468316 22 H 4.908927 5.415509 2.179967 3.277950 3.493255 23 H 4.645242 4.023145 1.098287 2.157306 3.389346 11 12 13 14 15 11 C 0.000000 12 C 1.383477 0.000000 13 C 2.517349 1.514629 0.000000 14 H 3.493425 3.278057 2.179969 0.000000 15 H 3.385444 3.812087 3.540833 2.590098 0.000000 16 H 2.136754 1.088807 2.219224 4.222459 4.886573 17 H 3.389366 2.157313 1.098285 2.896693 4.211642 18 H 1.087457 2.146241 3.490590 4.534987 4.270055 19 H 2.167894 3.378463 4.008376 3.859232 2.460405 20 H 3.468361 2.512369 2.767755 4.491798 4.476817 21 H 3.978842 3.697405 3.443579 3.747733 2.622257 22 H 2.998654 2.128377 1.098728 2.275614 4.222350 23 H 3.846926 3.326079 2.204961 1.746765 2.504153 16 17 18 19 20 16 H 0.000000 17 H 2.504122 0.000000 18 H 2.460415 4.291724 0.000000 19 H 4.270061 4.926255 2.492499 0.000000 20 H 2.622300 2.332051 4.087795 4.839991 0.000000 21 H 4.476853 3.429543 4.839932 4.087725 2.694263 22 H 2.590150 1.746770 3.859126 4.534794 3.747818 23 H 4.211528 2.346582 4.926194 4.291709 3.429168 21 22 23 21 H 0.000000 22 H 4.491949 0.000000 23 H 2.331927 2.896790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473593 -0.000008 0.346776 2 6 0 -0.743350 0.691038 -0.929710 3 6 0 -0.743342 -0.691026 -0.929711 4 1 0 -3.531428 0.000001 0.045943 5 1 0 -2.392195 -0.000022 1.440962 6 8 0 -1.823400 -1.149179 -0.185964 7 8 0 -1.823387 1.149175 -0.185929 8 6 0 2.082502 0.778860 -0.676290 9 6 0 1.079793 1.365638 0.295497 10 6 0 0.771900 0.705621 1.471757 11 6 0 0.771836 -0.705493 1.471811 12 6 0 1.079703 -1.365622 0.295607 13 6 0 2.082520 -0.778987 -0.676154 14 1 0 3.081225 1.137781 -0.391810 15 1 0 0.935006 2.443298 0.239042 16 1 0 0.934836 -2.443275 0.239228 17 1 0 1.909479 -1.173443 -1.686447 18 1 0 0.315277 -1.246133 2.297538 19 1 0 0.315403 1.246366 2.297449 20 1 0 -0.415807 -1.347119 -1.723083 21 1 0 -0.415831 1.347144 -1.723077 22 1 0 3.081211 -1.137833 -0.391464 23 1 0 1.909310 1.173138 -1.686628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282009 1.0116673 0.9432038 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1579567085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000001 -0.008543 0.000000 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490149136 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492584 0.000000039 0.000082331 2 6 -0.000667445 -0.001225910 0.000489512 3 6 -0.000667649 0.001225791 0.000490069 4 1 0.000063433 0.000000004 -0.000240801 5 1 0.000191665 0.000000009 -0.000208430 6 8 0.000624077 -0.000157141 0.000094464 7 8 0.000623974 0.000157069 0.000094486 8 6 -0.000501817 -0.000109675 0.000202560 9 6 0.000536463 0.000003708 -0.000934842 10 6 -0.000393905 0.000459031 0.000594412 11 6 -0.000393774 -0.000459169 0.000594315 12 6 0.000536632 -0.000003480 -0.000934938 13 6 -0.000501957 0.000109479 0.000202683 14 1 -0.000050096 -0.000021721 -0.000074933 15 1 -0.000220016 -0.000046287 0.000260935 16 1 -0.000220178 0.000046329 0.000260992 17 1 0.000090783 -0.000019507 0.000022712 18 1 -0.000031248 -0.000000562 0.000052847 19 1 -0.000031183 0.000000588 0.000052812 20 1 0.000239668 -0.000254951 -0.000524252 21 1 0.000239705 0.000255097 -0.000524379 22 1 -0.000050174 0.000021896 -0.000075272 23 1 0.000090457 0.000019360 0.000022717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225910 RMS 0.000400385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851172 RMS 0.000235663 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41740 0.43850 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D9 D18 1 0.56209 0.56208 -0.17460 0.17459 0.15433 D30 R5 D69 D60 D41 1 -0.15432 -0.12449 -0.11764 0.11764 -0.11194 RFO step: Lambda0=7.342840909D-06 Lambda=-1.89348640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395554 RMS(Int)= 0.00047459 Iteration 2 RMS(Cart)= 0.00056886 RMS(Int)= 0.00011874 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R2 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R3 2.69056 0.00007 0.00000 -0.00001 -0.00003 2.69053 R4 2.69056 0.00008 0.00000 -0.00003 -0.00004 2.69052 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.62501 0.00072 0.00000 0.00076 0.00077 2.62577 R7 4.34229 0.00051 0.00000 0.02127 0.02127 4.36356 R8 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R9 2.62501 0.00072 0.00000 0.00074 0.00074 2.62576 R10 4.34225 0.00050 0.00000 0.02140 0.02139 4.36364 R11 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R12 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R13 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R14 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R15 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R16 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R17 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R18 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R19 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R20 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R21 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R22 2.86223 0.00019 0.00000 0.00063 0.00066 2.86290 R23 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R24 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R25 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A3 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A4 1.91692 0.00009 0.00000 -0.00181 -0.00164 1.91528 A5 1.91691 0.00009 0.00000 -0.00179 -0.00163 1.91528 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 1.90690 -0.00029 0.00000 0.00029 0.00008 1.90698 A8 1.86876 -0.00012 0.00000 -0.00114 -0.00113 1.86763 A9 2.22345 -0.00006 0.00000 -0.00601 -0.00595 2.21750 A10 1.80757 0.00078 0.00000 0.00152 0.00164 1.80921 A11 2.01376 0.00004 0.00000 0.00357 0.00368 2.01744 A12 1.54353 -0.00001 0.00000 0.00366 0.00362 1.54715 A13 1.90691 -0.00029 0.00000 0.00030 0.00009 1.90699 A14 1.86877 -0.00012 0.00000 -0.00117 -0.00116 1.86761 A15 2.22345 -0.00006 0.00000 -0.00599 -0.00593 2.21752 A16 1.80753 0.00078 0.00000 0.00155 0.00167 1.80920 A17 2.01376 0.00004 0.00000 0.00359 0.00369 2.01745 A18 1.54357 -0.00001 0.00000 0.00359 0.00355 1.54713 A19 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A20 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A21 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A22 1.88503 0.00007 0.00000 0.00081 0.00081 1.88584 A23 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A24 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A25 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A26 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83820 A27 1.64027 -0.00002 0.00000 -0.00098 -0.00102 1.63925 A28 1.70793 0.00034 0.00000 -0.00023 -0.00020 1.70773 A29 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73456 A30 2.10367 -0.00013 0.00000 0.00021 0.00020 2.10387 A31 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A32 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A33 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A34 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A35 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A36 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A37 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A38 2.09643 0.00003 0.00000 0.00034 0.00033 2.09677 A39 1.70795 0.00034 0.00000 -0.00027 -0.00024 1.70771 A40 1.64031 -0.00002 0.00000 -0.00104 -0.00108 1.63923 A41 1.72886 -0.00001 0.00000 0.00569 0.00570 1.73455 A42 2.10364 -0.00013 0.00000 0.00025 0.00024 2.10389 A43 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A44 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A45 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A46 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93703 A47 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A48 1.92491 -0.00007 0.00000 -0.00137 -0.00136 1.92355 A49 1.88501 0.00007 0.00000 0.00083 0.00083 1.88584 A50 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 D1 2.16417 -0.00022 0.00000 -0.06458 -0.06467 2.09950 D2 -2.00417 -0.00016 0.00000 -0.06486 -0.06476 -2.06893 D3 0.08221 -0.00009 0.00000 -0.06713 -0.06712 0.01508 D4 -2.16415 0.00022 0.00000 0.06454 0.06463 -2.09952 D5 2.00420 0.00016 0.00000 0.06481 0.06471 2.06891 D6 -0.08219 0.00009 0.00000 0.06710 0.06709 -0.01510 D7 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D8 -1.94674 -0.00071 0.00000 -0.00141 -0.00145 -1.94819 D9 2.56540 -0.00058 0.00000 -0.00244 -0.00247 2.56292 D10 1.94684 0.00071 0.00000 0.00127 0.00131 1.94816 D11 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D12 -1.77098 0.00014 0.00000 -0.00111 -0.00110 -1.77207 D13 -2.56536 0.00058 0.00000 0.00241 0.00244 -2.56292 D14 1.77106 -0.00014 0.00000 0.00106 0.00105 1.77210 D15 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D16 0.05134 -0.00006 0.00000 -0.04188 -0.04189 0.00946 D17 -1.93556 -0.00018 0.00000 -0.04145 -0.04143 -1.97699 D18 2.69330 -0.00058 0.00000 -0.04739 -0.04744 2.64586 D19 1.12894 0.00003 0.00000 0.00023 0.00025 1.12919 D20 -0.99301 0.00011 0.00000 0.00025 0.00029 -0.99272 D21 -3.11006 0.00003 0.00000 0.00069 0.00074 -3.10932 D22 -3.14004 0.00001 0.00000 0.00078 0.00062 -3.13942 D23 1.02120 0.00009 0.00000 0.00080 0.00066 1.02186 D24 -1.09585 0.00001 0.00000 0.00123 0.00111 -1.09474 D25 -1.11975 0.00012 0.00000 0.00553 0.00550 -1.11425 D26 3.04148 0.00020 0.00000 0.00555 0.00553 3.04702 D27 0.92443 0.00012 0.00000 0.00598 0.00598 0.93042 D28 -0.05139 0.00006 0.00000 0.04198 0.04198 -0.00941 D29 1.93550 0.00019 0.00000 0.04153 0.04151 1.97701 D30 -2.69333 0.00058 0.00000 0.04741 0.04746 -2.64587 D31 0.99289 -0.00011 0.00000 -0.00012 -0.00016 0.99273 D32 -1.12904 -0.00003 0.00000 -0.00012 -0.00015 -1.12919 D33 3.10994 -0.00003 0.00000 -0.00056 -0.00062 3.10933 D34 -1.02131 -0.00009 0.00000 -0.00067 -0.00053 -1.02184 D35 3.13994 -0.00001 0.00000 -0.00067 -0.00052 3.13943 D36 1.09575 -0.00001 0.00000 -0.00112 -0.00099 1.09476 D37 -3.04160 -0.00020 0.00000 -0.00542 -0.00541 -3.04700 D38 1.11966 -0.00012 0.00000 -0.00542 -0.00539 1.11426 D39 -0.92454 -0.00012 0.00000 -0.00587 -0.00587 -0.93041 D40 -1.21495 -0.00014 0.00000 -0.00157 -0.00159 -1.21653 D41 0.55734 0.00022 0.00000 -0.00241 -0.00241 0.55493 D42 -2.99678 -0.00011 0.00000 -0.00742 -0.00743 -3.00421 D43 2.96332 -0.00016 0.00000 -0.00398 -0.00399 2.95933 D44 -1.54758 0.00020 0.00000 -0.00482 -0.00482 -1.55239 D45 1.18148 -0.00013 0.00000 -0.00983 -0.00983 1.17165 D46 0.96306 -0.00016 0.00000 -0.00369 -0.00370 0.95936 D47 2.73535 0.00020 0.00000 -0.00452 -0.00452 2.73082 D48 -0.81878 -0.00014 0.00000 -0.00953 -0.00954 -0.82832 D49 0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00003 D50 2.17093 -0.00007 0.00000 -0.00246 -0.00246 2.16848 D51 -2.09415 -0.00007 0.00000 -0.00235 -0.00235 -2.09650 D52 2.09443 0.00007 0.00000 0.00200 0.00200 2.09643 D53 -2.01795 0.00000 0.00000 -0.00029 -0.00030 -2.01825 D54 0.00015 0.00000 0.00000 -0.00019 -0.00019 -0.00004 D55 -2.17067 0.00007 0.00000 0.00212 0.00212 -2.16855 D56 0.00014 0.00000 0.00000 -0.00018 -0.00018 -0.00004 D57 2.01824 0.00000 0.00000 -0.00007 -0.00007 2.01817 D58 1.14598 -0.00008 0.00000 0.00131 0.00127 1.14725 D59 -1.74578 -0.00005 0.00000 -0.00103 -0.00105 -1.74684 D60 -0.58829 -0.00023 0.00000 0.00256 0.00256 -0.58573 D61 2.80313 -0.00020 0.00000 0.00022 0.00023 2.80336 D62 2.97854 0.00011 0.00000 0.00736 0.00734 2.98588 D63 0.08678 0.00014 0.00000 0.00502 0.00501 0.09179 D64 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D65 -2.89252 0.00002 0.00000 -0.00246 -0.00245 -2.89497 D66 2.89256 -0.00002 0.00000 0.00244 0.00242 2.89499 D67 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D68 -1.14600 0.00008 0.00000 -0.00129 -0.00125 -1.14725 D69 0.58832 0.00023 0.00000 -0.00262 -0.00262 0.58570 D70 -2.97856 -0.00011 0.00000 -0.00733 -0.00731 -2.98587 D71 1.74577 0.00005 0.00000 0.00105 0.00107 1.74684 D72 -2.80310 0.00020 0.00000 -0.00028 -0.00030 -2.80339 D73 -0.08679 -0.00014 0.00000 -0.00499 -0.00498 -0.09177 D74 1.21480 0.00014 0.00000 0.00175 0.00176 1.21656 D75 -0.96321 0.00016 0.00000 0.00387 0.00388 -0.95933 D76 -2.96348 0.00016 0.00000 0.00417 0.00418 -2.95930 D77 -0.55754 -0.00022 0.00000 0.00266 0.00266 -0.55487 D78 -2.73554 -0.00020 0.00000 0.00478 0.00478 -2.73077 D79 1.54738 -0.00020 0.00000 0.00508 0.00508 1.55245 D80 2.99663 0.00011 0.00000 0.00758 0.00759 3.00422 D81 0.81863 0.00014 0.00000 0.00970 0.00970 0.82833 D82 -1.18164 0.00013 0.00000 0.01000 0.01001 -1.17163 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178891 0.001800 NO RMS Displacement 0.023913 0.001200 NO Predicted change in Energy=-9.475274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517571 -0.000040 0.222895 2 6 0 0.708448 -0.691123 -0.941979 3 6 0 0.708473 0.691189 -0.941926 4 1 0 3.540087 -0.000025 -0.184987 5 1 0 2.548307 -0.000091 1.319521 6 8 0 1.815555 1.149531 -0.238380 7 8 0 1.815543 -1.149551 -0.238497 8 6 0 -2.114507 -0.779070 -0.583038 9 6 0 -1.079243 -1.366537 0.354129 10 6 0 -0.729058 -0.705801 1.517849 11 6 0 -0.729056 0.705689 1.517910 12 6 0 -1.079249 1.366534 0.354257 13 6 0 -2.114492 0.779156 -0.582984 14 1 0 -3.103283 -1.139293 -0.266954 15 1 0 -0.942083 -2.445256 0.297444 16 1 0 -0.942070 2.445255 0.297662 17 1 0 -1.973388 1.172494 -1.598697 18 1 0 -0.244692 1.245897 2.327936 19 1 0 -0.244703 -1.246082 2.327830 20 1 0 0.352004 1.342505 -1.727355 21 1 0 0.351977 -1.342351 -1.727482 22 1 0 -3.103275 1.139375 -0.266915 23 1 0 -1.973447 -1.172338 -1.598783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259967 0.000000 3 C 2.259964 1.382312 0.000000 4 H 1.100866 3.011450 3.011439 0.000000 5 H 1.097056 2.996162 2.996164 1.801990 0.000000 6 O 1.423767 2.260253 1.389490 2.073243 2.070172 7 O 1.423763 1.389498 2.260252 2.073240 2.070174 8 C 4.765769 2.847041 3.203074 5.721869 5.095917 9 C 3.849884 2.309094 3.018265 4.847288 3.994781 10 C 3.565894 2.849103 3.173101 4.650093 3.358346 11 C 3.565908 3.173098 2.849121 4.650104 3.358362 12 C 3.849921 3.018284 2.309141 4.847322 3.994817 13 C 4.765772 3.203058 2.847053 5.721869 5.095924 14 H 5.756027 3.896897 4.282025 6.740847 5.979562 15 H 4.237198 2.708764 3.754686 5.128522 4.382499 16 H 4.237236 3.754702 2.708804 5.128555 4.382539 17 H 4.986155 3.331154 2.802745 5.811349 5.507874 18 H 3.689668 3.918272 3.450828 4.710802 3.220285 19 H 3.689652 3.450815 3.918274 4.710790 3.220262 20 H 3.208673 2.208961 1.080825 3.787500 3.988705 21 H 3.208670 1.080826 2.208953 3.787502 3.988703 22 H 5.756047 4.282016 3.896913 6.740860 5.979594 23 H 4.986184 2.802770 3.331200 5.811384 5.507896 6 7 8 9 10 6 O 0.000000 7 O 2.299082 0.000000 8 C 4.391319 3.962481 0.000000 9 C 3.880918 2.962781 1.514982 0.000000 10 C 3.605781 3.123565 2.517650 1.383273 0.000000 11 C 3.123555 3.605809 2.921980 2.402319 1.411490 12 C 2.962803 3.880962 2.560058 2.733071 2.402322 13 C 3.962474 4.391327 1.558226 2.560063 2.921989 14 H 5.425358 4.918919 1.098794 2.129348 3.001730 15 H 4.562255 3.093637 2.219460 1.088881 2.135527 16 H 3.093661 4.562294 3.542106 3.814678 3.385762 17 H 4.025802 4.647368 2.204559 3.325613 3.845674 18 H 3.292398 4.070542 4.008798 3.378934 2.167942 19 H 4.070511 3.292410 3.491048 2.146267 1.087462 20 H 2.096728 3.250998 3.448799 3.704045 3.986929 21 H 3.250994 2.096729 2.776793 2.526278 3.479368 22 H 4.918923 5.425381 2.181290 3.280548 3.496706 23 H 4.647398 4.025834 1.098316 2.156660 3.388149 11 12 13 14 15 11 C 0.000000 12 C 1.383271 0.000000 13 C 2.517655 1.514979 0.000000 14 H 3.496664 3.280517 2.181291 0.000000 15 H 3.385761 3.814681 3.542108 2.587445 0.000000 16 H 2.135525 1.088881 2.219459 4.223580 4.890512 17 H 3.388142 2.156656 1.098316 2.897337 4.212725 18 H 1.087462 2.146263 3.491053 4.538075 4.270113 19 H 2.167944 3.378938 4.008808 3.862096 2.459029 20 H 3.479363 2.526296 2.776787 4.497900 4.485711 21 H 3.986937 3.704066 3.448788 3.756754 2.644110 22 H 3.001766 2.129351 1.098795 2.278668 4.223604 23 H 3.845682 3.325632 2.204557 1.746823 2.505934 16 17 18 19 20 16 H 0.000000 17 H 2.505937 0.000000 18 H 2.459025 4.290947 0.000000 19 H 4.270114 4.924985 2.491979 0.000000 20 H 2.644122 2.335145 4.100093 4.847821 0.000000 21 H 4.485725 3.427587 4.847829 4.100103 2.684856 22 H 2.587447 1.746822 3.862135 4.538120 3.756741 23 H 4.212746 2.344832 4.924995 4.290954 3.427636 21 22 23 21 H 0.000000 22 H 4.497887 0.000000 23 H 2.335180 2.897310 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507089 -0.000009 0.327118 2 6 0 -0.753161 0.691162 -0.919264 3 6 0 -0.753167 -0.691149 -0.919284 4 1 0 -3.547195 -0.000017 -0.033558 5 1 0 -2.487625 -0.000017 1.424002 6 8 0 -1.826898 -1.149545 -0.165853 7 8 0 -1.826919 1.149537 -0.165845 8 6 0 2.083258 0.779132 -0.689841 9 6 0 1.091945 1.366533 0.293739 10 6 0 0.795374 0.705729 1.472225 11 6 0 0.795391 -0.705760 1.472209 12 6 0 1.091990 -1.366538 0.293718 13 6 0 2.083264 -0.779095 -0.689871 14 1 0 3.085455 1.139352 -0.419304 15 1 0 0.952323 2.445254 0.243446 16 1 0 0.952378 -2.445258 0.243400 17 1 0 1.895845 -1.172380 -1.698087 18 1 0 0.348599 -1.246018 2.303517 19 1 0 0.348575 1.245961 2.303546 20 1 0 -0.432996 -1.342418 -1.720235 21 1 0 -0.433007 1.342438 -1.720217 22 1 0 3.085476 -1.139316 -0.419388 23 1 0 1.895872 1.172453 -1.698048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294089 1.0021328 0.9342845 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8481131873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000022 -0.002196 -0.000007 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490276789 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012906 0.000000669 0.000305808 2 6 0.000093724 0.000197861 -0.000088697 3 6 0.000090794 -0.000198094 -0.000086625 4 1 -0.000007641 0.000000029 -0.000180835 5 1 0.000162844 -0.000000014 -0.000376520 6 8 -0.000053454 -0.000159066 0.000188030 7 8 -0.000056421 0.000158452 0.000188284 8 6 0.000069764 0.000079567 -0.000036051 9 6 -0.000054123 -0.000022847 0.000090648 10 6 -0.000113843 -0.000066665 -0.000098971 11 6 -0.000114359 0.000066466 -0.000098474 12 6 -0.000052557 0.000023596 0.000089966 13 6 0.000068603 -0.000080121 -0.000035981 14 1 0.000041840 0.000015376 0.000016437 15 1 0.000002752 0.000012776 -0.000034680 16 1 0.000002354 -0.000012708 -0.000034451 17 1 -0.000024802 -0.000015297 0.000009764 18 1 0.000005255 0.000016055 -0.000026561 19 1 0.000005652 -0.000015910 -0.000026731 20 1 -0.000048240 0.000072446 0.000104635 21 1 -0.000048272 -0.000072444 0.000104921 22 1 0.000041956 -0.000015315 0.000016473 23 1 -0.000024733 0.000015187 0.000009610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376520 RMS 0.000099521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371411 RMS 0.000069782 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39111 Eigenvalues --- 0.41536 0.41725 0.43841 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D9 D18 1 -0.56185 -0.56185 0.17437 -0.17436 -0.15275 D30 R5 D69 D60 D41 1 0.15273 0.12459 0.11761 -0.11761 0.11190 RFO step: Lambda0=2.227452275D-07 Lambda=-1.56421200D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03940761 RMS(Int)= 0.00175800 Iteration 2 RMS(Cart)= 0.00211985 RMS(Int)= 0.00049820 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 R2 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R3 2.69053 -0.00012 0.00000 -0.00276 -0.00285 2.68768 R4 2.69052 -0.00011 0.00000 -0.00267 -0.00275 2.68777 R5 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R6 2.62577 0.00005 0.00000 -0.00006 -0.00002 2.62575 R7 4.36356 0.00002 0.00000 -0.00236 -0.00240 4.36116 R8 2.04246 -0.00002 0.00000 0.00054 0.00054 2.04300 R9 2.62576 0.00005 0.00000 0.00011 0.00015 2.62591 R10 4.36364 0.00002 0.00000 -0.00367 -0.00371 4.35994 R11 2.04246 -0.00002 0.00000 0.00057 0.00057 2.04303 R12 2.86290 -0.00005 0.00000 -0.00017 -0.00005 2.86285 R13 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R14 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R15 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07560 R16 2.61401 -0.00015 0.00000 -0.00004 -0.00012 2.61389 R17 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R18 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R19 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R20 2.61400 -0.00015 0.00000 0.00003 -0.00005 2.61396 R21 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R22 2.86290 -0.00005 0.00000 -0.00011 0.00000 2.86290 R23 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R24 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07559 R25 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 A1 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A2 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A3 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A4 1.91528 0.00006 0.00000 -0.00194 -0.00123 1.91404 A5 1.91528 0.00006 0.00000 -0.00203 -0.00133 1.91396 A6 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A7 1.90698 -0.00006 0.00000 -0.00067 -0.00156 1.90542 A8 1.86763 0.00000 0.00000 -0.00007 -0.00004 1.86759 A9 2.21750 0.00009 0.00000 0.00097 0.00121 2.21871 A10 1.80921 0.00017 0.00000 -0.00682 -0.00629 1.80292 A11 2.01744 -0.00004 0.00000 0.00412 0.00458 2.02202 A12 1.54715 -0.00014 0.00000 -0.00122 -0.00133 1.54582 A13 1.90699 -0.00006 0.00000 -0.00077 -0.00166 1.90533 A14 1.86761 0.00000 0.00000 0.00026 0.00028 1.86789 A15 2.21752 0.00009 0.00000 0.00074 0.00098 2.21850 A16 1.80920 0.00017 0.00000 -0.00677 -0.00624 1.80296 A17 2.01745 -0.00004 0.00000 0.00399 0.00445 2.02191 A18 1.54713 -0.00014 0.00000 -0.00079 -0.00090 1.54623 A19 1.86561 0.00011 0.00000 0.00171 -0.00172 1.86389 A20 1.86561 0.00011 0.00000 0.00169 -0.00175 1.86386 A21 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A22 1.88584 -0.00003 0.00000 0.00007 0.00008 1.88592 A23 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A24 1.90481 0.00000 0.00000 0.00030 0.00028 1.90509 A25 1.93702 -0.00001 0.00000 -0.00004 0.00000 1.93702 A26 1.83820 0.00001 0.00000 -0.00011 -0.00012 1.83808 A27 1.63925 -0.00007 0.00000 0.00202 0.00185 1.64110 A28 1.70773 0.00006 0.00000 -0.00312 -0.00300 1.70473 A29 1.73456 0.00000 0.00000 0.00169 0.00172 1.73628 A30 2.10387 -0.00002 0.00000 0.00077 0.00074 2.10461 A31 2.02420 0.00000 0.00000 -0.00089 -0.00075 2.02345 A32 2.07729 0.00002 0.00000 -0.00007 -0.00017 2.07711 A33 2.06883 0.00000 0.00000 -0.00012 -0.00004 2.06879 A34 2.09677 -0.00003 0.00000 0.00037 0.00033 2.09710 A35 2.09070 0.00002 0.00000 0.00046 0.00041 2.09110 A36 2.06884 0.00000 0.00000 -0.00020 -0.00012 2.06871 A37 2.09070 0.00002 0.00000 0.00049 0.00043 2.09113 A38 2.09677 -0.00003 0.00000 0.00041 0.00037 2.09714 A39 1.70771 0.00006 0.00000 -0.00281 -0.00269 1.70502 A40 1.63923 -0.00007 0.00000 0.00232 0.00215 1.64138 A41 1.73455 0.00000 0.00000 0.00168 0.00171 1.73626 A42 2.10389 -0.00002 0.00000 0.00060 0.00056 2.10445 A43 2.07729 0.00002 0.00000 -0.00010 -0.00021 2.07708 A44 2.02420 0.00000 0.00000 -0.00093 -0.00079 2.02342 A45 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A46 1.93703 -0.00001 0.00000 -0.00007 -0.00003 1.93700 A47 1.90480 0.00000 0.00000 0.00032 0.00031 1.90511 A48 1.92355 0.00002 0.00000 -0.00020 -0.00018 1.92336 A49 1.88584 -0.00003 0.00000 0.00000 0.00001 1.88586 A50 1.83819 0.00001 0.00000 -0.00006 -0.00007 1.83812 D1 2.09950 -0.00019 0.00000 -0.13369 -0.13407 1.96543 D2 -2.06893 -0.00016 0.00000 -0.13444 -0.13401 -2.20295 D3 0.01508 -0.00010 0.00000 -0.13768 -0.13758 -0.12250 D4 -2.09952 0.00019 0.00000 0.13391 0.13429 -1.96523 D5 2.06891 0.00016 0.00000 0.13472 0.13430 2.20321 D6 -0.01510 0.00010 0.00000 0.13790 0.13781 0.12271 D7 -0.00003 0.00000 0.00000 0.00038 0.00038 0.00035 D8 -1.94819 -0.00018 0.00000 0.00845 0.00823 -1.93996 D9 2.56292 -0.00003 0.00000 0.00894 0.00874 2.57166 D10 1.94816 0.00018 0.00000 -0.00787 -0.00765 1.94051 D11 -0.00001 0.00000 0.00000 0.00021 0.00021 0.00020 D12 -1.77207 0.00014 0.00000 0.00070 0.00071 -1.77136 D13 -2.56292 0.00003 0.00000 -0.00910 -0.00890 -2.57182 D14 1.77210 -0.00014 0.00000 -0.00103 -0.00104 1.77106 D15 0.00004 0.00000 0.00000 -0.00054 -0.00054 -0.00050 D16 0.00946 -0.00007 0.00000 -0.08641 -0.08631 -0.07685 D17 -1.97699 -0.00013 0.00000 -0.08272 -0.08255 -2.05955 D18 2.64586 -0.00005 0.00000 -0.07908 -0.07915 2.56670 D19 1.12919 0.00001 0.00000 -0.00098 -0.00087 1.12832 D20 -0.99272 0.00003 0.00000 -0.00167 -0.00151 -0.99423 D21 -3.10932 0.00000 0.00000 -0.00117 -0.00095 -3.11027 D22 -3.13942 0.00003 0.00000 -0.00485 -0.00548 3.13829 D23 1.02186 0.00005 0.00000 -0.00554 -0.00612 1.01574 D24 -1.09474 0.00002 0.00000 -0.00505 -0.00556 -1.10030 D25 -1.11425 -0.00003 0.00000 -0.00154 -0.00166 -1.11591 D26 3.04702 -0.00001 0.00000 -0.00223 -0.00230 3.04472 D27 0.93042 -0.00004 0.00000 -0.00174 -0.00173 0.92868 D28 -0.00941 0.00006 0.00000 0.08582 0.08572 0.07631 D29 1.97701 0.00013 0.00000 0.08248 0.08232 2.05933 D30 -2.64587 0.00005 0.00000 0.07932 0.07940 -2.56647 D31 0.99273 -0.00003 0.00000 0.00132 0.00116 0.99389 D32 -1.12919 -0.00001 0.00000 0.00070 0.00059 -1.12860 D33 3.10933 0.00000 0.00000 0.00087 0.00064 3.10997 D34 -1.02184 -0.00005 0.00000 0.00515 0.00573 -1.01611 D35 3.13943 -0.00003 0.00000 0.00453 0.00516 -3.13860 D36 1.09476 -0.00002 0.00000 0.00471 0.00521 1.09997 D37 -3.04700 0.00001 0.00000 0.00186 0.00193 -3.04508 D38 1.11426 0.00003 0.00000 0.00124 0.00136 1.11562 D39 -0.93041 0.00004 0.00000 0.00142 0.00141 -0.92900 D40 -1.21653 -0.00003 0.00000 0.00095 0.00088 -1.21565 D41 0.55493 0.00000 0.00000 -0.00133 -0.00136 0.55357 D42 -3.00421 0.00001 0.00000 -0.00184 -0.00188 -3.00609 D43 2.95933 -0.00001 0.00000 0.00052 0.00050 2.95982 D44 -1.55239 0.00001 0.00000 -0.00175 -0.00175 -1.55414 D45 1.17165 0.00002 0.00000 -0.00227 -0.00227 1.16938 D46 0.95936 -0.00002 0.00000 0.00073 0.00070 0.96006 D47 2.73082 0.00001 0.00000 -0.00155 -0.00155 2.72928 D48 -0.82832 0.00002 0.00000 -0.00206 -0.00207 -0.83039 D49 -0.00003 0.00000 0.00000 0.00053 0.00053 0.00050 D50 2.16848 0.00003 0.00000 0.00023 0.00024 2.16872 D51 -2.09650 0.00002 0.00000 0.00030 0.00032 -2.09618 D52 2.09643 -0.00002 0.00000 0.00083 0.00080 2.09723 D53 -2.01825 0.00000 0.00000 0.00052 0.00052 -2.01773 D54 -0.00004 0.00000 0.00000 0.00060 0.00060 0.00056 D55 -2.16855 -0.00003 0.00000 0.00084 0.00083 -2.16772 D56 -0.00004 0.00000 0.00000 0.00054 0.00054 0.00050 D57 2.01817 0.00000 0.00000 0.00061 0.00062 2.01879 D58 1.14725 -0.00004 0.00000 0.00186 0.00171 1.14897 D59 -1.74684 -0.00003 0.00000 -0.00144 -0.00153 -1.74837 D60 -0.58573 0.00000 0.00000 0.00121 0.00120 -0.58453 D61 2.80336 0.00002 0.00000 -0.00209 -0.00205 2.80132 D62 2.98588 0.00000 0.00000 0.00193 0.00186 2.98775 D63 0.09179 0.00001 0.00000 -0.00137 -0.00139 0.09041 D64 0.00001 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D65 -2.89497 0.00002 0.00000 -0.00329 -0.00324 -2.89821 D66 2.89499 -0.00002 0.00000 0.00317 0.00312 2.89811 D67 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D68 -1.14725 0.00004 0.00000 -0.00194 -0.00180 -1.14905 D69 0.58570 0.00000 0.00000 -0.00079 -0.00078 0.58492 D70 -2.98587 0.00000 0.00000 -0.00217 -0.00211 -2.98797 D71 1.74684 0.00003 0.00000 0.00127 0.00136 1.74820 D72 -2.80339 -0.00002 0.00000 0.00242 0.00237 -2.80102 D73 -0.09177 -0.00001 0.00000 0.00104 0.00105 -0.09072 D74 1.21656 0.00003 0.00000 -0.00133 -0.00127 1.21529 D75 -0.95933 0.00002 0.00000 -0.00110 -0.00107 -0.96040 D76 -2.95930 0.00001 0.00000 -0.00092 -0.00089 -2.96019 D77 -0.55487 0.00000 0.00000 0.00043 0.00046 -0.55441 D78 -2.73077 -0.00001 0.00000 0.00066 0.00066 -2.73010 D79 1.55245 -0.00001 0.00000 0.00084 0.00084 1.55329 D80 3.00422 -0.00001 0.00000 0.00159 0.00162 3.00585 D81 0.82833 -0.00002 0.00000 0.00182 0.00183 0.83016 D82 -1.17163 -0.00002 0.00000 0.00200 0.00200 -1.16964 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300802 0.001800 NO RMS Displacement 0.039293 0.001200 NO Predicted change in Energy=-9.001891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554174 0.000166 0.197152 2 6 0 0.712555 -0.691158 -0.910086 3 6 0 0.712337 0.691143 -0.910047 4 1 0 3.526754 0.000120 -0.323117 5 1 0 2.707485 0.000235 1.282093 6 8 0 1.803188 1.147529 -0.180213 7 8 0 1.803196 -1.147338 -0.179968 8 6 0 -2.116748 -0.778888 -0.594311 9 6 0 -1.094381 -1.366406 0.356832 10 6 0 -0.758331 -0.705775 1.524697 11 6 0 -0.758120 0.705523 1.524735 12 6 0 -1.093885 1.366238 0.356794 13 6 0 -2.116744 0.779024 -0.594051 14 1 0 -3.109651 -1.139423 -0.292138 15 1 0 -0.958288 -2.445431 0.302589 16 1 0 -0.957675 2.445255 0.302649 17 1 0 -1.962019 1.172483 -1.607776 18 1 0 -0.286436 1.245989 2.341797 19 1 0 -0.286797 -1.246408 2.341739 20 1 0 0.367849 1.343411 -1.700429 21 1 0 0.367939 -1.343670 -1.700192 22 1 0 -3.109466 1.139484 -0.291209 23 1 0 -1.961515 -1.172033 -1.608085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257314 0.000000 3 C 2.257366 1.382301 0.000000 4 H 1.102992 2.956706 2.956846 0.000000 5 H 1.095720 3.043586 3.043591 1.802194 0.000000 6 O 1.422261 2.258974 1.389569 2.075487 2.066972 7 O 1.422305 1.389486 2.258982 2.075525 2.066950 8 C 4.801130 2.848221 3.203810 5.703465 5.234610 9 C 3.899355 2.307825 3.017071 4.866684 4.144635 10 C 3.637777 2.844624 3.168947 4.719604 3.545305 11 C 3.637485 3.168904 2.844401 4.719353 3.544958 12 C 3.898715 3.016802 2.307180 4.866094 4.143979 13 C 4.801052 3.204099 2.848030 5.703435 5.234464 14 H 5.798016 3.897700 4.282567 6.733602 6.133197 15 H 4.281291 2.709201 3.754939 5.146633 4.514267 16 H 4.280499 3.754661 2.708594 5.145908 4.513406 17 H 5.002808 3.333658 2.805476 5.757726 5.615138 18 H 3.771027 3.914750 3.446722 4.816054 3.411516 19 H 3.771513 3.446936 3.914905 4.816477 3.412138 20 H 3.191416 2.209737 1.081124 3.698662 4.021624 21 H 3.191462 1.081111 2.209842 3.698678 4.021639 22 H 5.797703 4.282768 3.897454 6.733393 6.132706 23 H 5.002437 2.805190 3.332891 5.757272 5.614882 6 7 8 9 10 6 O 0.000000 7 O 2.294867 0.000000 8 C 4.387306 3.958964 0.000000 9 C 3.873525 2.955012 1.514954 0.000000 10 C 3.592051 3.108421 2.518101 1.383211 0.000000 11 C 3.108459 3.591580 2.922276 2.402074 1.411298 12 C 2.954530 3.872888 2.559768 2.732645 2.402048 13 C 3.958905 4.387285 1.557912 2.559742 2.922158 14 H 5.420209 4.914134 1.098705 2.129319 3.002940 15 H 4.557215 3.089288 2.218969 1.088925 2.135400 16 H 3.088626 4.556539 3.541621 3.814497 3.385577 17 H 4.026828 4.647263 2.204291 3.325423 3.845660 18 H 3.276699 4.056338 4.008852 3.378975 2.167884 19 H 4.056995 3.276719 3.491086 2.146263 1.087283 20 H 2.099911 3.252054 3.449764 3.703181 3.983577 21 H 3.252130 2.099903 2.777700 2.523934 3.474954 22 H 4.913914 5.419979 2.181171 3.280246 3.497189 23 H 4.646738 4.026559 1.098362 2.156525 3.388121 11 12 13 14 15 11 C 0.000000 12 C 1.383246 0.000000 13 C 2.518038 1.514981 0.000000 14 H 3.497793 3.280666 2.181160 0.000000 15 H 3.385590 3.814466 3.541623 2.586063 0.000000 16 H 2.135412 1.088927 2.218972 4.223114 4.890686 17 H 3.388222 2.156556 1.098357 2.897045 4.212632 18 H 1.087281 2.146315 3.491029 4.538541 4.270403 19 H 2.167873 3.378952 4.008733 3.862287 2.459002 20 H 3.475111 2.523759 2.777734 4.498973 4.486206 21 H 3.983385 3.702935 3.450077 3.757388 2.642704 22 H 3.002466 2.129294 1.098699 2.278907 4.222769 23 H 3.845508 3.325110 2.204311 1.746710 2.505729 16 17 18 19 20 16 H 0.000000 17 H 2.505669 0.000000 18 H 2.459050 4.290933 0.000000 19 H 4.270402 4.925045 2.492397 0.000000 20 H 2.642612 2.337966 4.095995 4.845084 0.000000 21 H 4.486042 3.430491 4.844813 4.095771 2.687081 22 H 2.586100 1.746731 3.861808 4.537880 3.757553 23 H 4.212288 2.344517 4.924864 4.290841 3.429566 21 22 23 21 H 0.000000 22 H 4.499292 0.000000 23 H 2.337584 2.897424 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552070 0.000113 0.276400 2 6 0 -0.756078 0.691061 -0.903628 3 6 0 -0.755976 -0.691240 -0.903337 4 1 0 -3.544650 0.000153 -0.204614 5 1 0 -2.661931 0.000260 1.366599 6 8 0 -1.816850 -1.147390 -0.130436 7 8 0 -1.816653 1.147477 -0.130625 8 6 0 2.083586 0.778586 -0.701109 9 6 0 1.100068 1.366376 0.289991 10 6 0 0.810868 0.705993 1.470470 11 6 0 0.810539 -0.705305 1.470783 12 6 0 1.099339 -1.366268 0.290491 13 6 0 2.083460 -0.779325 -0.700555 14 1 0 3.087796 1.139086 -0.438897 15 1 0 0.962010 2.445404 0.241022 16 1 0 0.960982 -2.445282 0.242032 17 1 0 1.888342 -1.172958 -1.707218 18 1 0 0.371814 -1.245576 2.306132 19 1 0 0.372384 1.246821 2.305588 20 1 0 -0.443382 -1.343686 -1.706723 21 1 0 -0.443233 1.343394 -1.706990 22 1 0 3.087453 -1.139821 -0.437531 23 1 0 1.888026 1.171559 -1.707949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399420 0.9975058 0.9284135 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5643637930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000520 0.000044 Ang= 0.06 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=164757679. 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) = -500.490424179 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053780 -0.000006584 0.000166171 2 6 -0.000138691 -0.000039829 -0.000581845 3 6 -0.000105220 0.000041082 -0.000598602 4 1 -0.000221244 -0.000000933 -0.000313887 5 1 -0.000088385 0.000000895 -0.000217070 6 8 0.000167262 0.000471464 0.000788716 7 8 0.000193220 -0.000466224 0.000787340 8 6 0.000201419 0.000073110 -0.000066083 9 6 -0.000012706 -0.000053219 0.000136088 10 6 -0.000108752 -0.000185619 -0.000132283 11 6 -0.000106272 0.000189114 -0.000142582 12 6 -0.000025861 0.000047895 0.000147870 13 6 0.000211835 -0.000070729 -0.000066747 14 1 0.000006371 -0.000024095 0.000033187 15 1 0.000033421 0.000012140 -0.000010874 16 1 0.000038024 -0.000013173 -0.000013744 17 1 0.000008087 -0.000021271 0.000005444 18 1 0.000135060 -0.000004627 -0.000062185 19 1 0.000132966 0.000004071 -0.000061481 20 1 -0.000195668 -0.000016981 0.000083811 21 1 -0.000191941 0.000018102 0.000079249 22 1 0.000005267 0.000023811 0.000033311 23 1 0.000008026 0.000021600 0.000006196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788716 RMS 0.000213081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445764 RMS 0.000106606 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37399 0.38793 0.39098 Eigenvalues --- 0.41533 0.41664 0.43839 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D9 D30 1 0.56175 0.56173 -0.17478 0.17475 -0.15235 D18 R5 D60 D69 D41 1 0.15234 -0.12435 0.11766 -0.11766 -0.11196 RFO step: Lambda0=5.734959133D-09 Lambda=-4.49533033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05898992 RMS(Int)= 0.03249480 Iteration 2 RMS(Cart)= 0.04400880 RMS(Int)= 0.00454863 Iteration 3 RMS(Cart)= 0.00269432 RMS(Int)= 0.00386261 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00386261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08435 -0.00005 0.00000 0.00943 0.00943 2.09379 R2 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06341 R3 2.68768 0.00007 0.00000 -0.00455 -0.00524 2.68245 R4 2.68777 0.00006 0.00000 -0.00537 -0.00596 2.68180 R5 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R6 2.62575 0.00045 0.00000 0.00786 0.00817 2.63392 R7 4.36116 -0.00028 0.00000 -0.02568 -0.02606 4.33509 R8 2.04300 -0.00001 0.00000 0.00140 0.00140 2.04441 R9 2.62591 0.00043 0.00000 0.00644 0.00664 2.63254 R10 4.35994 -0.00028 0.00000 -0.01512 -0.01551 4.34443 R11 2.04303 -0.00001 0.00000 0.00117 0.00117 2.04420 R12 2.86285 -0.00010 0.00000 -0.00059 0.00029 2.86314 R13 2.94403 0.00002 0.00000 -0.00048 0.00180 2.94583 R14 2.07625 0.00001 0.00000 0.00008 0.00008 2.07633 R15 2.07560 -0.00001 0.00000 0.00015 0.00015 2.07576 R16 2.61389 -0.00015 0.00000 -0.00088 -0.00135 2.61254 R17 2.05777 -0.00001 0.00000 0.00015 0.00015 2.05792 R18 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R19 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05380 R20 2.61396 -0.00016 0.00000 -0.00151 -0.00197 2.61198 R21 2.05466 0.00001 0.00000 -0.00082 -0.00082 2.05384 R22 2.86290 -0.00010 0.00000 -0.00102 -0.00014 2.86276 R23 2.05777 -0.00001 0.00000 0.00011 0.00011 2.05789 R24 2.07559 -0.00001 0.00000 0.00020 0.00020 2.07580 R25 2.07624 0.00001 0.00000 0.00018 0.00018 2.07642 A1 1.92162 0.00022 0.00000 0.00792 0.00762 1.92924 A2 1.91822 -0.00018 0.00000 0.00552 0.01003 1.92825 A3 1.91822 -0.00018 0.00000 0.00554 0.01004 1.92825 A4 1.91404 -0.00014 0.00000 -0.00636 -0.00037 1.91367 A5 1.91396 -0.00014 0.00000 -0.00557 0.00042 1.91437 A6 1.87728 0.00041 0.00000 -0.00747 -0.02884 1.84843 A7 1.90542 0.00005 0.00000 -0.00576 -0.01270 1.89273 A8 1.86759 0.00001 0.00000 0.00235 0.00261 1.87019 A9 2.21871 -0.00001 0.00000 0.00283 0.00425 2.22296 A10 1.80292 -0.00019 0.00000 -0.03018 -0.02573 1.77719 A11 2.02202 0.00006 0.00000 0.01777 0.02134 2.04337 A12 1.54582 -0.00002 0.00000 -0.00018 -0.00068 1.54514 A13 1.90533 0.00006 0.00000 -0.00482 -0.01188 1.89345 A14 1.86789 0.00001 0.00000 -0.00036 -0.00008 1.86781 A15 2.21850 -0.00001 0.00000 0.00477 0.00615 2.22465 A16 1.80296 -0.00019 0.00000 -0.03070 -0.02631 1.77664 A17 2.02191 0.00006 0.00000 0.01883 0.02235 2.04425 A18 1.54623 -0.00002 0.00000 -0.00376 -0.00424 1.54199 A19 1.86389 -0.00027 0.00000 -0.01881 -0.04476 1.81913 A20 1.86386 -0.00027 0.00000 -0.01856 -0.04429 1.81958 A21 1.96894 0.00003 0.00000 -0.00017 -0.00045 1.96849 A22 1.88592 -0.00004 0.00000 0.00055 0.00063 1.88655 A23 1.92335 0.00000 0.00000 -0.00110 -0.00101 1.92234 A24 1.90509 0.00000 0.00000 0.00091 0.00082 1.90591 A25 1.93702 -0.00001 0.00000 -0.00027 -0.00001 1.93701 A26 1.83808 0.00001 0.00000 0.00015 0.00011 1.83819 A27 1.64110 -0.00005 0.00000 0.00716 0.00592 1.64703 A28 1.70473 -0.00004 0.00000 -0.01014 -0.00933 1.69540 A29 1.73628 0.00000 0.00000 0.00073 0.00101 1.73729 A30 2.10461 -0.00001 0.00000 0.00254 0.00220 2.10682 A31 2.02345 0.00004 0.00000 -0.00046 0.00064 2.02409 A32 2.07711 0.00001 0.00000 -0.00095 -0.00166 2.07546 A33 2.06879 0.00001 0.00000 -0.00043 0.00019 2.06898 A34 2.09710 -0.00003 0.00000 0.00006 -0.00024 2.09687 A35 2.09110 0.00001 0.00000 -0.00044 -0.00085 2.09025 A36 2.06871 0.00002 0.00000 0.00023 0.00086 2.06958 A37 2.09113 0.00001 0.00000 -0.00062 -0.00103 2.09009 A38 2.09714 -0.00003 0.00000 -0.00021 -0.00050 2.09664 A39 1.70502 -0.00004 0.00000 -0.01257 -0.01176 1.69326 A40 1.64138 -0.00005 0.00000 0.00510 0.00386 1.64524 A41 1.73626 0.00000 0.00000 0.00066 0.00095 1.73721 A42 2.10445 -0.00001 0.00000 0.00373 0.00338 2.10783 A43 2.07708 0.00001 0.00000 -0.00059 -0.00132 2.07576 A44 2.02342 0.00003 0.00000 -0.00008 0.00102 2.02444 A45 1.96894 0.00003 0.00000 -0.00015 -0.00044 1.96850 A46 1.93700 -0.00001 0.00000 -0.00010 0.00016 1.93716 A47 1.90511 0.00000 0.00000 0.00070 0.00061 1.90572 A48 1.92336 0.00000 0.00000 -0.00111 -0.00103 1.92234 A49 1.88586 -0.00004 0.00000 0.00089 0.00098 1.88684 A50 1.83812 0.00001 0.00000 -0.00018 -0.00022 1.83790 D1 1.96543 -0.00021 0.00000 -0.37275 -0.37550 1.58993 D2 -2.20295 -0.00014 0.00000 -0.36347 -0.35978 -2.56272 D3 -0.12250 -0.00015 0.00000 -0.37812 -0.37599 -0.49849 D4 -1.96523 0.00021 0.00000 0.37106 0.37382 -1.59141 D5 2.20321 0.00014 0.00000 0.36127 0.35757 2.56077 D6 0.12271 0.00014 0.00000 0.37642 0.37430 0.49701 D7 0.00035 0.00000 0.00000 -0.00287 -0.00290 -0.00255 D8 -1.93996 0.00019 0.00000 0.03502 0.03273 -1.90724 D9 2.57166 0.00021 0.00000 0.03813 0.03561 2.60727 D10 1.94051 -0.00019 0.00000 -0.03924 -0.03698 1.90353 D11 0.00020 0.00000 0.00000 -0.00136 -0.00136 -0.00116 D12 -1.77136 0.00002 0.00000 0.00175 0.00152 -1.76984 D13 -2.57182 -0.00021 0.00000 -0.03620 -0.03372 -2.60554 D14 1.77106 -0.00002 0.00000 0.00168 0.00190 1.77296 D15 -0.00050 0.00000 0.00000 0.00479 0.00478 0.00428 D16 -0.07685 -0.00007 0.00000 -0.23292 -0.22930 -0.30615 D17 -2.05955 -0.00001 0.00000 -0.21866 -0.21531 -2.27486 D18 2.56670 0.00009 0.00000 -0.20812 -0.20684 2.35986 D19 1.12832 -0.00002 0.00000 -0.00136 -0.00067 1.12765 D20 -0.99423 0.00000 0.00000 -0.00373 -0.00254 -0.99677 D21 -3.11027 0.00000 0.00000 -0.00012 0.00149 -3.10878 D22 3.13829 -0.00004 0.00000 -0.02042 -0.02512 3.11316 D23 1.01574 -0.00002 0.00000 -0.02278 -0.02699 0.98874 D24 -1.10030 -0.00002 0.00000 -0.01917 -0.02296 -1.12326 D25 -1.11591 0.00000 0.00000 -0.00482 -0.00551 -1.12142 D26 3.04472 0.00002 0.00000 -0.00718 -0.00738 3.03734 D27 0.92868 0.00002 0.00000 -0.00357 -0.00335 0.92534 D28 0.07631 0.00007 0.00000 0.23743 0.23376 0.31006 D29 2.05933 0.00001 0.00000 0.22022 0.21681 2.27614 D30 -2.56647 -0.00009 0.00000 0.20561 0.20420 -2.36227 D31 0.99389 0.00000 0.00000 0.00606 0.00488 0.99877 D32 -1.12860 0.00002 0.00000 0.00330 0.00260 -1.12599 D33 3.10997 -0.00001 0.00000 0.00213 0.00053 3.11049 D34 -1.01611 0.00002 0.00000 0.02541 0.02965 -0.98646 D35 -3.13860 0.00004 0.00000 0.02265 0.02738 -3.11122 D36 1.09997 0.00001 0.00000 0.02148 0.02530 1.12527 D37 -3.04508 -0.00002 0.00000 0.00968 0.00986 -3.03522 D38 1.11562 0.00000 0.00000 0.00692 0.00758 1.12320 D39 -0.92900 -0.00002 0.00000 0.00575 0.00550 -0.92350 D40 -1.21565 0.00000 0.00000 0.00489 0.00454 -1.21111 D41 0.55357 -0.00008 0.00000 -0.00214 -0.00237 0.55120 D42 -3.00609 0.00002 0.00000 0.00047 0.00023 -3.00586 D43 2.95982 0.00001 0.00000 0.00348 0.00336 2.96319 D44 -1.55414 -0.00007 0.00000 -0.00354 -0.00355 -1.55769 D45 1.16938 0.00003 0.00000 -0.00093 -0.00094 1.16844 D46 0.96006 0.00001 0.00000 0.00358 0.00341 0.96347 D47 2.72928 -0.00007 0.00000 -0.00345 -0.00350 2.72578 D48 -0.83039 0.00003 0.00000 -0.00084 -0.00089 -0.83128 D49 0.00050 0.00000 0.00000 -0.00328 -0.00328 -0.00278 D50 2.16872 0.00002 0.00000 -0.00493 -0.00484 2.16388 D51 -2.09618 0.00003 0.00000 -0.00479 -0.00465 -2.10083 D52 2.09723 -0.00003 0.00000 -0.00207 -0.00221 2.09503 D53 -2.01773 -0.00001 0.00000 -0.00373 -0.00377 -2.02150 D54 0.00056 0.00000 0.00000 -0.00358 -0.00358 -0.00303 D55 -2.16772 -0.00002 0.00000 -0.00150 -0.00159 -2.16931 D56 0.00050 0.00000 0.00000 -0.00315 -0.00315 -0.00265 D57 2.01879 0.00001 0.00000 -0.00301 -0.00297 2.01582 D58 1.14897 0.00001 0.00000 0.00651 0.00539 1.15436 D59 -1.74837 0.00005 0.00000 0.01031 0.00958 -1.73879 D60 -0.58453 0.00009 0.00000 0.00373 0.00368 -0.58085 D61 2.80132 0.00013 0.00000 0.00752 0.00787 2.80918 D62 2.98775 -0.00002 0.00000 0.00089 0.00042 2.98817 D63 0.09041 0.00003 0.00000 0.00468 0.00461 0.09502 D64 -0.00009 0.00000 0.00000 0.00107 0.00107 0.00097 D65 -2.89821 0.00005 0.00000 0.00381 0.00419 -2.89402 D66 2.89811 -0.00005 0.00000 -0.00264 -0.00302 2.89509 D67 -0.00001 0.00000 0.00000 0.00010 0.00010 0.00010 D68 -1.14905 -0.00001 0.00000 -0.00608 -0.00495 -1.15399 D69 0.58492 -0.00009 0.00000 -0.00697 -0.00692 0.57800 D70 -2.98797 0.00002 0.00000 0.00100 0.00147 -2.98650 D71 1.74820 -0.00005 0.00000 -0.00889 -0.00816 1.74005 D72 -2.80102 -0.00013 0.00000 -0.00978 -0.01013 -2.81115 D73 -0.09072 -0.00003 0.00000 -0.00181 -0.00174 -0.09246 D74 1.21529 0.00001 0.00000 -0.00306 -0.00272 1.21258 D75 -0.96040 -0.00001 0.00000 -0.00197 -0.00181 -0.96221 D76 -2.96019 0.00000 0.00000 -0.00167 -0.00155 -2.96175 D77 -0.55441 0.00008 0.00000 0.00787 0.00811 -0.54630 D78 -2.73010 0.00007 0.00000 0.00896 0.00901 -2.72109 D79 1.55329 0.00007 0.00000 0.00926 0.00927 1.56256 D80 3.00585 -0.00002 0.00000 0.00029 0.00053 3.00638 D81 0.83016 -0.00003 0.00000 0.00138 0.00143 0.83159 D82 -1.16964 -0.00003 0.00000 0.00168 0.00169 -1.16794 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684286 0.001800 NO RMS Displacement 0.100241 0.001200 NO Predicted change in Energy=-4.771701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.608929 -0.001267 0.130711 2 6 0 0.724919 -0.691449 -0.820552 3 6 0 0.726706 0.691480 -0.820619 4 1 0 3.385647 -0.000670 -0.659440 5 1 0 3.069593 -0.001716 1.120687 6 8 0 1.764408 1.131907 -0.002159 7 8 0 1.764358 -1.133750 -0.004074 8 6 0 -2.110790 -0.779458 -0.624219 9 6 0 -1.121437 -1.365614 0.362267 10 6 0 -0.822208 -0.704861 1.539199 11 6 0 -0.823334 0.705739 1.539309 12 6 0 -1.124601 1.366772 0.363404 13 6 0 -2.110951 0.779408 -0.625057 14 1 0 -3.113514 -1.140766 -0.357304 15 1 0 -0.982465 -2.444646 0.314211 16 1 0 -0.985857 2.445807 0.315182 17 1 0 -1.916567 1.172379 -1.632238 18 1 0 -0.373902 1.245402 2.368774 19 1 0 -0.372045 -1.244077 2.368530 20 1 0 0.416330 1.349814 -1.620890 21 1 0 0.415845 -1.347674 -1.623203 22 1 0 -3.114658 1.140619 -0.361536 23 1 0 -1.918987 -1.173311 -1.631528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220529 0.000000 3 C 2.219840 1.382931 0.000000 4 H 1.107985 2.753653 2.752274 0.000000 5 H 1.091908 3.121160 3.120626 1.807966 0.000000 6 O 1.419490 2.252761 1.393082 2.084025 2.061405 7 O 1.419149 1.393808 2.252761 2.083735 2.061607 8 C 4.842649 2.843859 3.202127 5.551447 5.521408 9 C 3.978780 2.294033 3.007738 4.818792 4.472153 10 C 3.775128 2.821739 3.149230 4.799578 3.976894 11 C 3.776829 3.149312 2.823489 4.800941 3.978771 12 C 3.983080 3.009776 2.298971 4.822701 4.476327 13 C 4.843336 3.200593 2.845747 5.551782 5.522301 14 H 5.855166 3.892307 4.280079 6.605315 6.458537 15 H 4.347630 2.697507 3.747585 5.099158 4.799738 16 H 4.352549 3.749536 2.701958 5.103448 4.804777 17 H 4.996554 3.333187 2.806578 5.516869 5.815401 18 H 3.931970 3.889807 3.419122 4.985678 3.869197 19 H 3.929200 3.417451 3.888998 4.983464 3.865934 20 H 3.114646 2.214164 1.081744 3.400740 4.047553 21 H 3.114265 1.081853 2.213352 3.400438 4.047581 22 H 5.857104 4.278963 3.894684 6.606455 6.461183 23 H 4.998120 2.807153 3.336872 5.518983 5.816636 6 7 8 9 10 6 O 0.000000 7 O 2.265657 0.000000 8 C 4.365482 3.940416 0.000000 9 C 3.833864 2.918181 1.515109 0.000000 10 C 3.527051 3.042362 2.519204 1.382498 0.000000 11 C 3.042064 3.530142 2.923048 2.400999 1.410600 12 C 2.921502 3.838455 2.560131 2.732388 2.401166 13 C 3.940896 4.366213 1.558867 2.560287 2.923682 14 H 5.393078 4.890650 1.098746 2.129956 3.006130 15 H 4.520745 3.060195 2.219598 1.089005 2.133806 16 H 3.064473 4.525355 3.542638 3.814122 3.384037 17 H 4.025962 4.638788 2.205333 3.324409 3.844433 18 H 3.194773 3.982830 4.009345 3.376726 2.166264 19 H 3.978680 3.194627 3.492228 2.145099 1.086826 20 H 2.117803 3.255667 3.451592 3.697457 3.967598 21 H 3.254954 2.117978 2.775738 2.511105 3.456411 22 H 4.892292 5.394936 2.182533 3.282991 3.503415 23 H 4.640719 4.027059 1.098444 2.155988 3.387607 11 12 13 14 15 11 C 0.000000 12 C 1.382201 0.000000 13 C 2.519497 1.514905 0.000000 14 H 3.500235 3.280692 2.182635 0.000000 15 H 3.383949 3.814384 3.542630 2.586967 0.000000 16 H 2.133715 1.088987 2.219633 4.224058 4.890454 17 H 3.386979 2.155827 1.098465 2.899790 4.212372 18 H 1.086847 2.144711 3.492494 4.542111 4.267087 19 H 2.166344 3.376892 4.009969 3.867363 2.456462 20 H 3.455208 2.512406 2.775643 4.501049 4.483210 21 H 3.969075 3.699703 3.450431 3.755221 2.629105 22 H 3.008738 2.130027 1.098793 2.281389 4.225755 23 H 3.845191 3.326083 2.205209 1.746883 2.505845 16 17 18 19 20 16 H 0.000000 17 H 2.506050 0.000000 18 H 2.456155 4.288735 0.000000 19 H 4.267112 4.922495 2.489479 0.000000 20 H 2.629773 2.339662 4.068512 4.823409 0.000000 21 H 4.484708 3.433787 4.825311 4.070066 2.697489 22 H 2.587134 1.746744 3.870054 4.545543 3.754679 23 H 4.214075 2.345691 4.923401 4.289347 3.438020 21 22 23 21 H 0.000000 22 H 4.499762 0.000000 23 H 2.341349 2.897720 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626001 -0.000881 0.128568 2 6 0 -0.763407 0.692195 -0.861957 3 6 0 -0.764232 -0.690734 -0.864211 4 1 0 -3.419563 -0.000786 -0.644665 5 1 0 -3.065227 -0.002347 1.128238 6 8 0 -1.783750 -1.133223 -0.024292 7 8 0 -1.785320 1.132433 -0.022561 8 6 0 2.075812 0.781965 -0.726628 9 6 0 1.107537 1.365823 0.281889 10 6 0 0.834199 0.702976 1.463930 11 6 0 0.836309 -0.707621 1.461745 12 6 0 1.112629 -1.366558 0.278559 13 6 0 2.077041 -0.776898 -0.729978 14 1 0 3.083802 1.143580 -0.480798 15 1 0 0.966810 2.444828 0.238575 16 1 0 0.973630 -2.445616 0.231601 17 1 0 1.861273 -1.168404 -1.733369 18 1 0 0.405231 -1.248935 2.299831 19 1 0 0.401634 1.240539 2.303635 20 1 0 -0.470713 -1.347563 -1.672043 21 1 0 -0.472158 1.349925 -1.670023 22 1 0 3.086445 -1.137794 -0.488727 23 1 0 1.862074 1.177283 -1.728934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696133 0.9967732 0.9246111 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 649.6388540407 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000869 -0.000906 -0.000341 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.489949495 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613564 0.000062784 0.003243591 2 6 -0.002408159 -0.001538829 -0.000593770 3 6 -0.002786250 0.001528062 -0.000496398 4 1 -0.002253992 0.000021253 0.000283163 5 1 -0.000703045 -0.000028767 0.000667064 6 8 0.004820343 0.001878531 -0.001666967 7 8 0.004526939 -0.001916169 -0.001647911 8 6 0.000241754 0.000433154 -0.000000479 9 6 0.000003599 -0.000206441 -0.000186132 10 6 -0.000230312 -0.000162754 0.000294087 11 6 -0.000253557 0.000133129 0.000400791 12 6 0.000099807 0.000245818 -0.000288198 13 6 0.000155856 -0.000446916 0.000001020 14 1 0.000102654 0.000013334 0.000088030 15 1 -0.000095861 0.000022838 -0.000098329 16 1 -0.000136002 -0.000013638 -0.000076642 17 1 0.000031540 -0.000121822 0.000094566 18 1 0.000130911 -0.000008170 -0.000038942 19 1 0.000144746 0.000010856 -0.000042654 20 1 0.000058974 0.000010161 -0.000073443 21 1 0.000025499 -0.000026277 -0.000036388 22 1 0.000112303 -0.000010767 0.000084140 23 1 0.000025815 0.000120630 0.000089802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820343 RMS 0.001178373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435311 RMS 0.000552088 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00021 0.00190 0.00285 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25204 0.25517 0.25888 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36918 0.38790 0.39041 Eigenvalues --- 0.41434 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R7 R10 D9 D13 D18 1 -0.56200 -0.56174 -0.17495 0.17487 -0.15539 D30 R5 D69 D60 D41 1 0.15516 0.12354 0.11777 -0.11776 0.11202 RFO step: Lambda0=9.518091088D-06 Lambda=-1.68402066D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05527704 RMS(Int)= 0.00369940 Iteration 2 RMS(Cart)= 0.00444756 RMS(Int)= 0.00122762 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R2 2.06341 0.00031 0.00000 0.00360 0.00360 2.06700 R3 2.68245 -0.00049 0.00000 0.00247 0.00230 2.68475 R4 2.68180 -0.00040 0.00000 0.00319 0.00306 2.68486 R5 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R6 2.63392 0.00227 0.00000 0.00025 0.00033 2.63425 R7 4.33509 -0.00021 0.00000 0.01647 0.01637 4.35146 R8 2.04441 0.00004 0.00000 -0.00089 -0.00089 2.04352 R9 2.63254 0.00244 0.00000 0.00164 0.00168 2.63422 R10 4.34443 -0.00020 0.00000 0.00903 0.00892 4.35334 R11 2.04420 0.00004 0.00000 -0.00072 -0.00072 2.04348 R12 2.86314 -0.00022 0.00000 -0.00137 -0.00108 2.86206 R13 2.94583 -0.00023 0.00000 -0.00339 -0.00266 2.94318 R14 2.07633 -0.00008 0.00000 -0.00003 -0.00003 2.07630 R15 2.07576 -0.00012 0.00000 -0.00033 -0.00033 2.07543 R16 2.61254 0.00039 0.00000 0.00062 0.00045 2.61300 R17 2.05792 -0.00003 0.00000 -0.00021 -0.00021 2.05771 R18 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R19 2.05380 0.00002 0.00000 0.00048 0.00048 2.05429 R20 2.61198 0.00046 0.00000 0.00115 0.00098 2.61296 R21 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R22 2.86276 -0.00019 0.00000 -0.00100 -0.00072 2.86204 R23 2.05789 -0.00003 0.00000 -0.00017 -0.00017 2.05771 R24 2.07580 -0.00013 0.00000 -0.00033 -0.00033 2.07546 R25 2.07642 -0.00009 0.00000 -0.00013 -0.00013 2.07629 A1 1.92924 0.00119 0.00000 0.00283 0.00267 1.93191 A2 1.92825 -0.00164 0.00000 -0.01560 -0.01395 1.91430 A3 1.92825 -0.00162 0.00000 -0.01550 -0.01385 1.91441 A4 1.91367 -0.00011 0.00000 -0.00067 0.00093 1.91461 A5 1.91437 -0.00014 0.00000 -0.00150 0.00010 1.91447 A6 1.84843 0.00236 0.00000 0.03148 0.02479 1.87322 A7 1.89273 -0.00006 0.00000 0.01104 0.00883 1.90156 A8 1.87019 -0.00012 0.00000 -0.00187 -0.00179 1.86840 A9 2.22296 -0.00021 0.00000 -0.00263 -0.00212 2.22084 A10 1.77719 0.00022 0.00000 0.00881 0.01021 1.78739 A11 2.04337 0.00007 0.00000 -0.01328 -0.01210 2.03127 A12 1.54514 0.00030 0.00000 0.00132 0.00110 1.54624 A13 1.89345 -0.00011 0.00000 0.01032 0.00806 1.90152 A14 1.86781 -0.00010 0.00000 0.00013 0.00022 1.86803 A15 2.22465 -0.00022 0.00000 -0.00399 -0.00350 2.22115 A16 1.77664 0.00027 0.00000 0.00989 0.01124 1.78789 A17 2.04425 0.00009 0.00000 -0.01408 -0.01290 2.03135 A18 1.54199 0.00031 0.00000 0.00377 0.00357 1.54556 A19 1.81913 -0.00056 0.00000 0.03772 0.02933 1.84846 A20 1.81958 -0.00055 0.00000 0.03712 0.02883 1.84841 A21 1.96849 0.00027 0.00000 0.00116 0.00106 1.96955 A22 1.88655 -0.00015 0.00000 -0.00115 -0.00112 1.88544 A23 1.92234 -0.00004 0.00000 0.00059 0.00062 1.92295 A24 1.90591 -0.00008 0.00000 -0.00036 -0.00039 1.90552 A25 1.93701 -0.00010 0.00000 -0.00050 -0.00041 1.93660 A26 1.83819 0.00009 0.00000 0.00015 0.00014 1.83833 A27 1.64703 -0.00013 0.00000 -0.00324 -0.00365 1.64338 A28 1.69540 0.00019 0.00000 0.00346 0.00374 1.69914 A29 1.73729 -0.00007 0.00000 -0.00141 -0.00133 1.73596 A30 2.10682 -0.00025 0.00000 -0.00103 -0.00113 2.10568 A31 2.02409 0.00012 0.00000 -0.00096 -0.00060 2.02349 A32 2.07546 0.00012 0.00000 0.00237 0.00213 2.07759 A33 2.06898 0.00002 0.00000 -0.00015 0.00006 2.06904 A34 2.09687 -0.00002 0.00000 -0.00015 -0.00024 2.09662 A35 2.09025 0.00000 0.00000 -0.00002 -0.00016 2.09010 A36 2.06958 -0.00001 0.00000 -0.00063 -0.00043 2.06915 A37 2.09009 0.00001 0.00000 0.00015 0.00001 2.09010 A38 2.09664 -0.00001 0.00000 -0.00001 -0.00010 2.09653 A39 1.69326 0.00019 0.00000 0.00511 0.00539 1.69865 A40 1.64524 -0.00013 0.00000 -0.00223 -0.00264 1.64260 A41 1.73721 -0.00004 0.00000 -0.00108 -0.00100 1.73621 A42 2.10783 -0.00026 0.00000 -0.00163 -0.00173 2.10610 A43 2.07576 0.00012 0.00000 0.00212 0.00188 2.07764 A44 2.02444 0.00012 0.00000 -0.00135 -0.00098 2.02345 A45 1.96850 0.00025 0.00000 0.00113 0.00102 1.96953 A46 1.93716 -0.00009 0.00000 -0.00060 -0.00051 1.93665 A47 1.90572 -0.00007 0.00000 -0.00016 -0.00019 1.90553 A48 1.92234 -0.00004 0.00000 0.00042 0.00045 1.92279 A49 1.88684 -0.00014 0.00000 -0.00120 -0.00117 1.88567 A50 1.83790 0.00008 0.00000 0.00033 0.00031 1.83821 D1 1.58993 0.00000 0.00000 0.19670 0.19567 1.78560 D2 -2.56272 0.00034 0.00000 0.18957 0.19057 -2.37216 D3 -0.49849 0.00143 0.00000 0.20504 0.20534 -0.29315 D4 -1.59141 0.00005 0.00000 -0.19527 -0.19424 -1.78565 D5 2.56077 -0.00029 0.00000 -0.18765 -0.18865 2.37212 D6 0.49701 -0.00140 0.00000 -0.20368 -0.20397 0.29303 D7 -0.00255 0.00004 0.00000 0.00239 0.00237 -0.00018 D8 -1.90724 -0.00017 0.00000 -0.01351 -0.01421 -1.92145 D9 2.60727 -0.00039 0.00000 -0.01681 -0.01755 2.58972 D10 1.90353 0.00021 0.00000 0.01649 0.01718 1.92071 D11 -0.00116 0.00000 0.00000 0.00060 0.00060 -0.00056 D12 -1.76984 -0.00023 0.00000 -0.00270 -0.00274 -1.77258 D13 -2.60554 0.00041 0.00000 0.01544 0.01616 -2.58938 D14 1.77296 0.00020 0.00000 -0.00045 -0.00042 1.77254 D15 0.00428 -0.00003 0.00000 -0.00375 -0.00376 0.00052 D16 -0.30615 0.00130 0.00000 0.12340 0.12430 -0.18185 D17 -2.27486 0.00136 0.00000 0.11747 0.11830 -2.15655 D18 2.35986 0.00089 0.00000 0.11461 0.11480 2.47466 D19 1.12765 -0.00020 0.00000 -0.00045 -0.00022 1.12743 D20 -0.99677 0.00005 0.00000 0.00065 0.00103 -0.99574 D21 -3.10878 -0.00011 0.00000 -0.00242 -0.00188 -3.11066 D22 3.11316 -0.00022 0.00000 0.01489 0.01335 3.12651 D23 0.98874 0.00003 0.00000 0.01599 0.01460 1.00334 D24 -1.12326 -0.00013 0.00000 0.01292 0.01168 -1.11157 D25 -1.12142 -0.00006 0.00000 0.00227 0.00202 -1.11940 D26 3.03734 0.00019 0.00000 0.00337 0.00327 3.04061 D27 0.92534 0.00003 0.00000 0.00030 0.00035 0.92569 D28 0.31006 -0.00137 0.00000 -0.12698 -0.12791 0.18215 D29 2.27614 -0.00140 0.00000 -0.11862 -0.11948 2.15665 D30 -2.36227 -0.00088 0.00000 -0.11254 -0.11280 -2.47507 D31 0.99877 -0.00006 0.00000 -0.00171 -0.00210 0.99667 D32 -1.12599 0.00020 0.00000 -0.00046 -0.00070 -1.12669 D33 3.11049 0.00011 0.00000 0.00162 0.00108 3.11157 D34 -0.98646 -0.00002 0.00000 -0.01739 -0.01599 -1.00244 D35 -3.11122 0.00024 0.00000 -0.01614 -0.01459 -3.12581 D36 1.12527 0.00015 0.00000 -0.01406 -0.01281 1.11245 D37 -3.03522 -0.00020 0.00000 -0.00455 -0.00446 -3.03968 D38 1.12320 0.00006 0.00000 -0.00330 -0.00306 1.12014 D39 -0.92350 -0.00003 0.00000 -0.00122 -0.00128 -0.92478 D40 -1.21111 -0.00013 0.00000 -0.00191 -0.00204 -1.21315 D41 0.55120 -0.00003 0.00000 -0.00003 -0.00011 0.55109 D42 -3.00586 -0.00001 0.00000 0.00154 0.00146 -3.00440 D43 2.96319 -0.00010 0.00000 -0.00140 -0.00145 2.96173 D44 -1.55769 0.00000 0.00000 0.00047 0.00048 -1.55721 D45 1.16844 0.00002 0.00000 0.00204 0.00204 1.17048 D46 0.96347 -0.00010 0.00000 -0.00126 -0.00132 0.96215 D47 2.72578 0.00000 0.00000 0.00062 0.00061 2.72639 D48 -0.83128 0.00002 0.00000 0.00219 0.00217 -0.82910 D49 -0.00278 0.00000 0.00000 0.00113 0.00113 -0.00165 D50 2.16388 0.00006 0.00000 0.00207 0.00210 2.16598 D51 -2.10083 0.00007 0.00000 0.00203 0.00207 -2.09876 D52 2.09503 -0.00007 0.00000 0.00018 0.00013 2.09516 D53 -2.02150 -0.00001 0.00000 0.00112 0.00111 -2.02039 D54 -0.00303 0.00000 0.00000 0.00108 0.00108 -0.00195 D55 -2.16931 -0.00006 0.00000 -0.00013 -0.00017 -2.16948 D56 -0.00265 0.00000 0.00000 0.00081 0.00081 -0.00184 D57 2.01582 0.00000 0.00000 0.00077 0.00078 2.01660 D58 1.15436 0.00002 0.00000 -0.00159 -0.00195 1.15241 D59 -1.73879 0.00003 0.00000 -0.00018 -0.00041 -1.73920 D60 -0.58085 0.00011 0.00000 0.00032 0.00030 -0.58055 D61 2.80918 0.00012 0.00000 0.00173 0.00184 2.81103 D62 2.98817 0.00009 0.00000 -0.00049 -0.00064 2.98752 D63 0.09502 0.00010 0.00000 0.00092 0.00090 0.09592 D64 0.00097 -0.00001 0.00000 -0.00105 -0.00105 -0.00008 D65 -2.89402 0.00001 0.00000 0.00117 0.00129 -2.89273 D66 2.89509 -0.00002 0.00000 -0.00247 -0.00260 2.89249 D67 0.00010 0.00000 0.00000 -0.00026 -0.00026 -0.00016 D68 -1.15399 0.00000 0.00000 0.00160 0.00197 -1.15202 D69 0.57800 -0.00009 0.00000 0.00179 0.00181 0.57981 D70 -2.98650 -0.00009 0.00000 -0.00080 -0.00065 -2.98715 D71 1.74005 -0.00002 0.00000 -0.00060 -0.00036 1.73968 D72 -2.81115 -0.00011 0.00000 -0.00042 -0.00053 -2.81167 D73 -0.09246 -0.00011 0.00000 -0.00301 -0.00299 -0.09545 D74 1.21258 0.00012 0.00000 0.00209 0.00221 1.21479 D75 -0.96221 0.00009 0.00000 0.00172 0.00178 -0.96043 D76 -2.96175 0.00009 0.00000 0.00177 0.00182 -2.95993 D77 -0.54630 0.00003 0.00000 -0.00225 -0.00217 -0.54847 D78 -2.72109 0.00000 0.00000 -0.00262 -0.00260 -2.72369 D79 1.56256 0.00000 0.00000 -0.00256 -0.00257 1.55999 D80 3.00638 0.00002 0.00000 -0.00054 -0.00046 3.00592 D81 0.83159 -0.00001 0.00000 -0.00090 -0.00089 0.83070 D82 -1.16794 0.00000 0.00000 -0.00085 -0.00085 -1.16879 Item Value Threshold Converged? Maximum Force 0.002435 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360894 0.001800 NO RMS Displacement 0.055197 0.001200 NO Predicted change in Energy=-1.107517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580831 -0.000431 0.174491 2 6 0 0.716785 -0.691514 -0.871967 3 6 0 0.717123 0.692080 -0.871577 4 1 0 3.468408 -0.000272 -0.482005 5 1 0 2.878616 -0.000947 1.226987 6 8 0 1.784453 1.144258 -0.097311 7 8 0 1.784035 -1.144705 -0.098154 8 6 0 -2.115963 -0.778813 -0.607433 9 6 0 -1.108585 -1.366639 0.358734 10 6 0 -0.786593 -0.705871 1.529918 11 6 0 -0.787175 0.705947 1.530107 12 6 0 -1.109600 1.366884 0.359159 13 6 0 -2.115631 0.778649 -0.608139 14 1 0 -3.113244 -1.139410 -0.320024 15 1 0 -0.971179 -2.445522 0.305656 16 1 0 -0.972737 2.445850 0.306324 17 1 0 -1.942908 1.171058 -1.619286 18 1 0 -0.320589 1.245525 2.350413 19 1 0 -0.319429 -1.245278 2.350006 20 1 0 0.388853 1.347120 -1.666882 21 1 0 0.388527 -1.345685 -1.668019 22 1 0 -3.113310 1.139942 -0.323000 23 1 0 -1.945270 -1.172157 -1.618544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246628 0.000000 3 C 2.246607 1.383594 0.000000 4 H 1.103984 2.863794 2.863685 0.000000 5 H 1.093812 3.091279 3.091329 1.807902 0.000000 6 O 1.420706 2.260545 1.393968 2.072111 2.064571 7 O 1.420768 1.393984 2.260590 2.072241 2.064531 8 C 4.824641 2.846412 3.203072 5.639775 5.377359 9 C 3.938561 2.302693 3.014166 4.850018 4.303110 10 C 3.697887 2.833620 3.159526 4.759279 3.744655 11 C 3.698666 3.159866 2.833935 4.759971 3.745612 12 C 3.939916 3.014690 2.303690 4.851271 4.304644 13 C 4.824545 3.202119 2.846294 5.639515 5.377543 14 H 5.827890 3.895430 4.281386 6.681468 6.292196 15 H 4.314215 2.704175 3.752437 5.129288 4.652496 16 H 4.316193 3.753119 2.705326 5.131155 4.654821 17 H 5.005421 3.331910 2.804327 5.652235 5.720311 18 H 3.834747 3.900256 3.429923 4.891943 3.612574 19 H 3.833278 3.429505 3.899537 4.890607 3.610682 20 H 3.164067 2.212567 1.081364 3.564135 4.048541 21 H 3.163977 1.081385 2.212415 3.564048 4.048447 22 H 5.828481 4.280797 3.895347 6.681645 6.293430 23 H 5.007346 2.806231 3.334917 5.654463 5.721771 6 7 8 9 10 6 O 0.000000 7 O 2.288963 0.000000 8 C 4.378547 3.950092 0.000000 9 C 3.857752 2.936879 1.514539 0.000000 10 C 3.561057 3.074300 2.518097 1.382738 0.000000 11 C 3.074716 3.561919 2.922203 2.402297 1.411819 12 C 2.938277 3.858800 2.559508 2.733523 2.402358 13 C 3.950351 4.377987 1.557462 2.559539 2.922572 14 H 5.408528 4.902305 1.098728 2.128615 3.003922 15 H 4.543392 3.073498 2.218598 1.088892 2.135246 16 H 3.075575 4.544830 3.541239 3.815268 3.386027 17 H 4.026207 4.643997 2.203586 3.323938 3.844140 18 H 3.229986 4.017228 4.008762 3.378036 2.167561 19 H 4.015664 3.229266 3.491643 2.145381 1.087082 20 H 2.110073 3.258317 3.451974 3.702692 3.976930 21 H 3.258151 2.110050 2.778247 2.519824 3.466564 22 H 4.902962 5.408711 2.181106 3.281254 3.500563 23 H 4.646586 4.027413 1.098272 2.155805 3.387148 11 12 13 14 15 11 C 0.000000 12 C 1.382720 0.000000 13 C 2.518368 1.514524 0.000000 14 H 3.498417 3.279845 2.181098 0.000000 15 H 3.385985 3.815293 3.541196 2.585700 0.000000 16 H 2.135261 1.088894 2.218561 4.222341 4.891372 17 H 3.386845 2.155688 1.098288 2.897590 4.210618 18 H 1.087083 2.145312 3.491874 4.540713 4.269441 19 H 2.167556 3.378052 4.009145 3.865963 2.458603 20 H 3.466249 2.520038 2.777866 4.501281 4.486059 21 H 3.977371 3.702954 3.450645 3.757930 2.637012 22 H 3.005538 2.128778 1.098726 2.279353 4.223681 23 H 3.844797 3.325114 2.203539 1.746823 2.504567 16 17 18 19 20 16 H 0.000000 17 H 2.504855 0.000000 18 H 2.458531 4.289053 0.000000 19 H 4.269411 4.922361 2.490804 0.000000 20 H 2.637173 2.338882 4.080722 4.832968 0.000000 21 H 4.486292 3.431029 4.833737 4.081152 2.692805 22 H 2.585246 1.746759 3.867502 4.543127 3.756872 23 H 4.211996 2.343216 4.923150 4.289300 3.434708 21 22 23 21 H 0.000000 22 H 4.500031 0.000000 23 H 2.340762 2.896300 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588892 -0.000042 0.211333 2 6 0 -0.756570 0.691701 -0.889314 3 6 0 -0.756693 -0.691893 -0.889409 4 1 0 -3.495416 -0.000109 -0.418743 5 1 0 -2.855556 0.000056 1.272141 6 8 0 -1.800696 -1.144510 -0.084211 7 8 0 -1.800637 1.144453 -0.084248 8 6 0 2.082727 0.779351 -0.708278 9 6 0 1.104151 1.366678 0.287344 10 6 0 0.816881 0.705447 1.467265 11 6 0 0.817675 -0.706371 1.466933 12 6 0 1.105577 -1.366845 0.286762 13 6 0 2.082602 -0.778110 -0.709530 14 1 0 3.087986 1.140002 -0.450231 15 1 0 0.965083 2.445558 0.238720 16 1 0 0.967375 -2.445813 0.237596 17 1 0 1.880236 -1.170190 -1.715292 18 1 0 0.375525 -1.246312 2.300430 19 1 0 0.373990 1.244491 2.300946 20 1 0 -0.451889 -1.346600 -1.694269 21 1 0 -0.451990 1.346205 -1.694453 22 1 0 3.088297 -1.139348 -0.454021 23 1 0 1.882277 1.173025 -1.713784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521374 0.9973238 0.9260080 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8380230611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000619 0.001342 0.000239 Ang= 0.17 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=164757679. 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) = -500.490577235 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266603 -0.000030061 -0.001211202 2 6 0.000856217 0.000322167 0.000312696 3 6 0.000898855 -0.000324822 0.000335613 4 1 0.000594042 -0.000007988 0.000268002 5 1 -0.000220237 0.000007969 -0.000127800 6 8 -0.000963470 -0.000116130 0.000152008 7 8 -0.000903848 0.000153582 0.000150241 8 6 -0.000034240 -0.000069073 -0.000004468 9 6 0.000025739 0.000083754 0.000106235 10 6 0.000066333 0.000088705 -0.000104137 11 6 0.000052498 -0.000084435 -0.000117852 12 6 0.000047792 -0.000091465 0.000102242 13 6 -0.000032565 0.000070731 -0.000003782 14 1 -0.000008568 -0.000006397 -0.000026369 15 1 0.000031490 -0.000007454 0.000043321 16 1 0.000029956 0.000007142 0.000047530 17 1 -0.000000626 0.000018619 -0.000018456 18 1 -0.000012514 -0.000005496 0.000012756 19 1 -0.000011485 0.000005834 0.000011519 20 1 -0.000068582 0.000007601 0.000051596 21 1 -0.000077883 -0.000009821 0.000058029 22 1 -0.000008094 0.000006256 -0.000019389 23 1 0.000005795 -0.000019218 -0.000018333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211202 RMS 0.000293476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917242 RMS 0.000148122 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00410 0.00434 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25783 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39082 Eigenvalues --- 0.41528 0.41591 0.43839 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D9 D18 1 0.56202 0.56174 -0.17448 0.17444 0.15639 D30 R5 D60 D69 D41 1 -0.15627 -0.12391 0.11768 -0.11764 -0.11199 RFO step: Lambda0=5.412758318D-07 Lambda=-1.91972705D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209931 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R2 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R3 2.68475 -0.00013 0.00000 -0.00038 -0.00038 2.68437 R4 2.68486 -0.00016 0.00000 -0.00021 -0.00021 2.68465 R5 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R6 2.63425 -0.00089 0.00000 -0.00309 -0.00309 2.63116 R7 4.35146 -0.00004 0.00000 0.00036 0.00036 4.35182 R8 2.04352 -0.00001 0.00000 -0.00006 -0.00006 2.04346 R9 2.63422 -0.00092 0.00000 -0.00232 -0.00232 2.63190 R10 4.35334 -0.00004 0.00000 -0.00674 -0.00674 4.34660 R11 2.04348 -0.00001 0.00000 0.00010 0.00010 2.04358 R12 2.86206 0.00002 0.00000 0.00008 0.00008 2.86214 R13 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R14 2.07630 0.00000 0.00000 0.00001 0.00001 2.07631 R15 2.07543 0.00002 0.00000 0.00013 0.00013 2.07557 R16 2.61300 -0.00009 0.00000 -0.00006 -0.00006 2.61293 R17 2.05771 0.00001 0.00000 0.00006 0.00006 2.05776 R18 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R19 2.05429 0.00000 0.00000 0.00003 0.00003 2.05431 R20 2.61296 -0.00011 0.00000 0.00026 0.00026 2.61323 R21 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R22 2.86204 0.00002 0.00000 0.00034 0.00034 2.86238 R23 2.05771 0.00001 0.00000 0.00006 0.00006 2.05778 R24 2.07546 0.00002 0.00000 0.00006 0.00006 2.07552 R25 2.07629 0.00000 0.00000 -0.00003 -0.00003 2.07626 A1 1.93191 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A2 1.91430 0.00037 0.00000 0.00374 0.00373 1.91803 A3 1.91441 0.00036 0.00000 0.00364 0.00363 1.91804 A4 1.91461 -0.00027 0.00000 -0.00239 -0.00239 1.91221 A5 1.91447 -0.00026 0.00000 -0.00263 -0.00263 1.91184 A6 1.87322 0.00001 0.00000 0.00000 -0.00001 1.87321 A7 1.90156 0.00013 0.00000 0.00050 0.00049 1.90205 A8 1.86840 0.00001 0.00000 -0.00075 -0.00075 1.86765 A9 2.22084 0.00001 0.00000 0.00045 0.00045 2.22129 A10 1.78739 -0.00023 0.00000 -0.00121 -0.00121 1.78618 A11 2.03127 -0.00004 0.00000 0.00113 0.00112 2.03240 A12 1.54624 0.00000 0.00000 -0.00183 -0.00183 1.54441 A13 1.90152 0.00014 0.00000 0.00017 0.00017 1.90169 A14 1.86803 0.00001 0.00000 0.00094 0.00094 1.86898 A15 2.22115 0.00001 0.00000 -0.00088 -0.00088 2.22028 A16 1.78789 -0.00024 0.00000 -0.00158 -0.00158 1.78631 A17 2.03135 -0.00005 0.00000 0.00052 0.00052 2.03187 A18 1.54556 0.00000 0.00000 0.00078 0.00078 1.54633 A19 1.84846 -0.00020 0.00000 -0.00070 -0.00070 1.84776 A20 1.84841 -0.00020 0.00000 -0.00079 -0.00079 1.84762 A21 1.96955 -0.00005 0.00000 -0.00041 -0.00041 1.96914 A22 1.88544 0.00003 0.00000 0.00066 0.00067 1.88610 A23 1.92295 0.00001 0.00000 -0.00019 -0.00019 1.92276 A24 1.90552 0.00001 0.00000 -0.00001 -0.00001 1.90551 A25 1.93660 0.00002 0.00000 0.00018 0.00018 1.93677 A26 1.83833 -0.00002 0.00000 -0.00020 -0.00020 1.83813 A27 1.64338 0.00004 0.00000 -0.00032 -0.00032 1.64306 A28 1.69914 -0.00006 0.00000 -0.00071 -0.00071 1.69843 A29 1.73596 0.00001 0.00000 0.00003 0.00003 1.73599 A30 2.10568 0.00006 0.00000 0.00065 0.00065 2.10633 A31 2.02349 -0.00002 0.00000 0.00024 0.00024 2.02374 A32 2.07759 -0.00002 0.00000 -0.00046 -0.00046 2.07714 A33 2.06904 0.00000 0.00000 0.00005 0.00005 2.06909 A34 2.09662 0.00001 0.00000 0.00006 0.00006 2.09668 A35 2.09010 -0.00001 0.00000 0.00016 0.00016 2.09025 A36 2.06915 0.00001 0.00000 -0.00042 -0.00042 2.06873 A37 2.09010 -0.00001 0.00000 0.00024 0.00024 2.09035 A38 2.09653 0.00001 0.00000 0.00033 0.00033 2.09686 A39 1.69865 -0.00006 0.00000 0.00106 0.00106 1.69971 A40 1.64260 0.00004 0.00000 0.00177 0.00177 1.64437 A41 1.73621 0.00001 0.00000 -0.00026 -0.00026 1.73596 A42 2.10610 0.00005 0.00000 -0.00057 -0.00058 2.10552 A43 2.07764 -0.00002 0.00000 -0.00064 -0.00064 2.07700 A44 2.02345 -0.00002 0.00000 0.00015 0.00015 2.02360 A45 1.96953 -0.00005 0.00000 -0.00035 -0.00035 1.96917 A46 1.93665 0.00002 0.00000 0.00003 0.00003 1.93667 A47 1.90553 0.00001 0.00000 0.00007 0.00007 1.90560 A48 1.92279 0.00001 0.00000 0.00007 0.00007 1.92286 A49 1.88567 0.00003 0.00000 0.00009 0.00009 1.88576 A50 1.83821 -0.00002 0.00000 0.00013 0.00013 1.83835 D1 1.78560 0.00033 0.00000 0.00469 0.00469 1.79030 D2 -2.37216 0.00015 0.00000 0.00273 0.00273 -2.36942 D3 -0.29315 -0.00031 0.00000 -0.00175 -0.00175 -0.29490 D4 -1.78565 -0.00034 0.00000 -0.00367 -0.00368 -1.78933 D5 2.37212 -0.00016 0.00000 -0.00151 -0.00150 2.37062 D6 0.29303 0.00031 0.00000 0.00283 0.00283 0.29586 D7 -0.00018 -0.00001 0.00000 0.00180 0.00180 0.00162 D8 -1.92145 0.00020 0.00000 0.00309 0.00309 -1.91836 D9 2.58972 0.00019 0.00000 0.00166 0.00167 2.59138 D10 1.92071 -0.00021 0.00000 0.00027 0.00027 1.92098 D11 -0.00056 0.00000 0.00000 0.00156 0.00156 0.00100 D12 -1.77258 -0.00002 0.00000 0.00013 0.00013 -1.77244 D13 -2.58938 -0.00019 0.00000 -0.00260 -0.00260 -2.59198 D14 1.77254 0.00001 0.00000 -0.00131 -0.00131 1.77123 D15 0.00052 0.00000 0.00000 -0.00274 -0.00274 -0.00221 D16 -0.18185 -0.00019 0.00000 -0.00283 -0.00283 -0.18468 D17 -2.15655 -0.00015 0.00000 -0.00161 -0.00161 -2.15816 D18 2.47466 -0.00001 0.00000 0.00082 0.00082 2.47548 D19 1.12743 0.00004 0.00000 -0.00094 -0.00094 1.12649 D20 -0.99574 -0.00002 0.00000 -0.00142 -0.00142 -0.99716 D21 -3.11066 0.00002 0.00000 -0.00076 -0.00076 -3.11142 D22 3.12651 0.00008 0.00000 -0.00121 -0.00121 3.12531 D23 1.00334 0.00003 0.00000 -0.00169 -0.00169 1.00165 D24 -1.11157 0.00007 0.00000 -0.00102 -0.00102 -1.11260 D25 -1.11940 0.00002 0.00000 -0.00058 -0.00058 -1.11998 D26 3.04061 -0.00003 0.00000 -0.00106 -0.00106 3.03955 D27 0.92569 0.00001 0.00000 -0.00039 -0.00039 0.92530 D28 0.18215 0.00020 0.00000 0.00000 0.00001 0.18216 D29 2.15665 0.00015 0.00000 0.00039 0.00040 2.15705 D30 -2.47507 0.00002 0.00000 0.00061 0.00061 -2.47446 D31 0.99667 0.00002 0.00000 -0.00123 -0.00123 0.99544 D32 -1.12669 -0.00003 0.00000 -0.00117 -0.00117 -1.12786 D33 3.11157 -0.00002 0.00000 -0.00168 -0.00168 3.10989 D34 -1.00244 -0.00004 0.00000 -0.00110 -0.00110 -1.00354 D35 -3.12581 -0.00009 0.00000 -0.00103 -0.00103 -3.12684 D36 1.11245 -0.00008 0.00000 -0.00154 -0.00154 1.11091 D37 -3.03968 0.00003 0.00000 -0.00168 -0.00168 -3.04135 D38 1.12014 -0.00002 0.00000 -0.00161 -0.00161 1.11853 D39 -0.92478 -0.00001 0.00000 -0.00212 -0.00212 -0.92690 D40 -1.21315 0.00002 0.00000 -0.00149 -0.00149 -1.21464 D41 0.55109 -0.00002 0.00000 -0.00240 -0.00240 0.54869 D42 -3.00440 0.00000 0.00000 -0.00140 -0.00140 -3.00580 D43 2.96173 0.00002 0.00000 -0.00168 -0.00168 2.96005 D44 -1.55721 -0.00002 0.00000 -0.00259 -0.00259 -1.55980 D45 1.17048 -0.00001 0.00000 -0.00159 -0.00159 1.16889 D46 0.96215 0.00002 0.00000 -0.00171 -0.00171 0.96044 D47 2.72639 -0.00002 0.00000 -0.00262 -0.00262 2.72378 D48 -0.82910 -0.00001 0.00000 -0.00162 -0.00162 -0.83072 D49 -0.00165 0.00000 0.00000 0.00419 0.00418 0.00253 D50 2.16598 -0.00001 0.00000 0.00404 0.00404 2.17002 D51 -2.09876 -0.00001 0.00000 0.00425 0.00425 -2.09451 D52 2.09516 0.00001 0.00000 0.00476 0.00476 2.09992 D53 -2.02039 0.00000 0.00000 0.00461 0.00461 -2.01578 D54 -0.00195 0.00000 0.00000 0.00483 0.00483 0.00288 D55 -2.16948 0.00001 0.00000 0.00461 0.00461 -2.16487 D56 -0.00184 0.00000 0.00000 0.00446 0.00446 0.00262 D57 2.01660 0.00000 0.00000 0.00468 0.00468 2.02128 D58 1.15241 0.00002 0.00000 -0.00052 -0.00052 1.15189 D59 -1.73920 0.00001 0.00000 -0.00172 -0.00172 -1.74091 D60 -0.58055 0.00000 0.00000 0.00016 0.00016 -0.58039 D61 2.81103 -0.00001 0.00000 -0.00104 -0.00104 2.80999 D62 2.98752 -0.00001 0.00000 -0.00105 -0.00105 2.98648 D63 0.09592 -0.00002 0.00000 -0.00224 -0.00224 0.09367 D64 -0.00008 0.00000 0.00000 -0.00030 -0.00030 -0.00037 D65 -2.89273 -0.00001 0.00000 -0.00103 -0.00103 -2.89375 D66 2.89249 0.00001 0.00000 0.00088 0.00088 2.89337 D67 -0.00016 0.00000 0.00000 0.00015 0.00015 -0.00001 D68 -1.15202 -0.00003 0.00000 -0.00020 -0.00020 -1.15222 D69 0.57981 0.00000 0.00000 0.00243 0.00242 0.58223 D70 -2.98715 0.00001 0.00000 -0.00037 -0.00037 -2.98752 D71 1.73968 -0.00002 0.00000 0.00052 0.00052 1.74020 D72 -2.81167 0.00001 0.00000 0.00315 0.00315 -2.80853 D73 -0.09545 0.00002 0.00000 0.00035 0.00036 -0.09509 D74 1.21479 -0.00002 0.00000 -0.00221 -0.00221 1.21258 D75 -0.96043 -0.00002 0.00000 -0.00204 -0.00204 -0.96247 D76 -2.95993 -0.00002 0.00000 -0.00229 -0.00229 -2.96221 D77 -0.54847 0.00001 0.00000 -0.00445 -0.00445 -0.55292 D78 -2.72369 0.00002 0.00000 -0.00428 -0.00428 -2.72797 D79 1.55999 0.00002 0.00000 -0.00452 -0.00452 1.55547 D80 3.00592 0.00000 0.00000 -0.00156 -0.00156 3.00436 D81 0.83070 0.00001 0.00000 -0.00139 -0.00139 0.82931 D82 -1.16879 0.00001 0.00000 -0.00164 -0.00164 -1.17043 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011039 0.001800 NO RMS Displacement 0.002099 0.001200 NO Predicted change in Energy=-9.333655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578792 0.000798 0.173482 2 6 0 0.717241 -0.691912 -0.871932 3 6 0 0.716232 0.691470 -0.872144 4 1 0 3.470575 0.000324 -0.478131 5 1 0 2.872775 0.001394 1.226808 6 8 0 1.781940 1.144854 -0.098555 7 8 0 1.781926 -1.143849 -0.096795 8 6 0 -2.115393 -0.778627 -0.608241 9 6 0 -1.108664 -1.366675 0.358533 10 6 0 -0.785697 -0.706021 1.529474 11 6 0 -0.784751 0.705415 1.529426 12 6 0 -1.106493 1.366063 0.357963 13 6 0 -2.115589 0.779022 -0.607148 14 1 0 -3.113034 -1.139886 -0.322898 15 1 0 -0.971325 -2.445613 0.305787 16 1 0 -0.968664 2.444948 0.305292 17 1 0 -1.945982 1.172696 -1.618362 18 1 0 -0.318295 1.244855 2.349901 19 1 0 -0.319929 -1.245950 2.350030 20 1 0 0.387384 1.345121 -1.668424 21 1 0 0.387857 -1.347118 -1.666626 22 1 0 -3.112445 1.139710 -0.318442 23 1 0 -1.943042 -1.170952 -1.619543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244573 0.000000 3 C 2.244881 1.383383 0.000000 4 H 1.104480 2.866202 2.866938 0.000000 5 H 1.093582 3.087346 3.087472 1.806705 0.000000 6 O 1.420507 2.259514 1.392742 2.074974 2.062525 7 O 1.420655 1.392350 2.259484 2.075110 2.062391 8 C 4.822236 2.846203 3.201396 5.641518 5.371932 9 C 3.937202 2.302885 3.013433 4.851610 4.298531 10 C 3.695686 2.832980 3.158567 4.758703 3.738511 11 C 3.694386 3.158326 2.832082 4.757651 3.736940 12 C 3.934375 3.012293 2.300123 4.849108 4.295554 13 C 4.822057 3.202918 2.845541 5.641653 5.371394 14 H 5.826185 3.895270 4.280049 6.683418 6.287608 15 H 4.313440 2.704394 3.751889 5.131044 4.649003 16 H 4.309952 3.750736 2.701836 5.128039 4.645083 17 H 5.005759 3.335668 2.806386 5.658062 5.717286 18 H 3.831134 3.899180 3.429002 4.888983 3.604228 19 H 3.833318 3.429828 3.899953 4.890768 3.607056 20 H 3.162608 2.211946 1.081416 3.568101 4.045385 21 H 3.162763 1.081354 2.212436 3.568090 4.045399 22 H 5.824885 4.281085 3.894390 6.682802 6.285413 23 H 5.003491 2.804551 3.331510 5.655259 5.715610 6 7 8 9 10 6 O 0.000000 7 O 2.288704 0.000000 8 C 4.375930 3.947665 0.000000 9 C 3.856463 2.934704 1.514581 0.000000 10 C 3.559351 3.070689 2.518568 1.382705 0.000000 11 C 3.071048 3.556994 2.922774 2.401972 1.411436 12 C 2.932642 3.853495 2.559516 2.732739 2.401849 13 C 3.947561 4.375902 1.557650 2.559386 2.922177 14 H 5.406583 4.900181 1.098734 2.129151 3.005997 15 H 4.542623 3.071980 2.218824 1.088922 2.134959 16 H 3.069065 4.539480 3.541323 3.814565 3.385366 17 H 4.025915 4.645303 2.203794 3.325301 3.845089 18 H 3.227371 4.012874 4.009319 3.377916 2.167368 19 H 4.016139 3.227255 3.491911 2.145399 1.087095 20 H 2.109356 3.257259 3.449375 3.701426 3.976160 21 H 3.257643 2.109292 2.776621 2.518179 3.464576 22 H 4.899324 5.405426 2.181310 3.279543 3.497895 23 H 4.642398 4.024286 1.098343 2.155755 3.387021 11 12 13 14 15 11 C 0.000000 12 C 1.382860 0.000000 13 C 2.518233 1.514705 0.000000 14 H 3.501021 3.281700 2.181261 0.000000 15 H 3.385422 3.814429 3.541336 2.585940 0.000000 16 H 2.135018 1.088928 2.218850 4.224214 4.890562 17 H 3.387533 2.155920 1.098317 2.896252 4.212418 18 H 1.087086 2.145639 3.491619 4.543282 4.269006 19 H 2.167319 3.377813 4.008716 3.867458 2.458138 20 H 3.465453 2.517608 2.776986 4.498736 4.484781 21 H 3.975255 3.700458 3.451117 3.755634 2.635238 22 H 3.003563 2.128990 1.098712 2.279601 4.222393 23 H 3.844269 3.323671 2.203887 1.746750 2.505172 16 17 18 19 20 16 H 0.000000 17 H 2.504840 0.000000 18 H 2.458379 4.289718 0.000000 19 H 4.269020 4.923620 2.490805 0.000000 20 H 2.635155 2.340263 4.081050 4.833416 0.000000 21 H 4.484236 3.434909 4.832128 4.079794 2.692239 22 H 2.586211 1.746859 3.865020 4.539852 3.756786 23 H 4.210598 2.343651 4.922643 4.289246 3.429854 21 22 23 21 H 0.000000 22 H 4.500447 0.000000 23 H 2.338021 2.898194 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587047 0.000458 0.209883 2 6 0 -0.756564 0.691357 -0.890162 3 6 0 -0.756089 -0.692025 -0.889003 4 1 0 -3.497483 0.000646 -0.415404 5 1 0 -2.850137 0.001037 1.271346 6 8 0 -1.798918 -1.144197 -0.084156 7 8 0 -1.797980 1.144507 -0.084714 8 6 0 2.082597 0.777175 -0.709411 9 6 0 1.104761 1.366603 0.285761 10 6 0 0.815884 0.707253 1.466303 11 6 0 0.814399 -0.704182 1.467712 12 6 0 1.101534 -1.366133 0.288020 13 6 0 2.082232 -0.780473 -0.706748 14 1 0 3.088285 1.138309 -0.453698 15 1 0 0.966352 2.445544 0.235956 16 1 0 0.961814 -2.445014 0.240490 17 1 0 1.883009 -1.175089 -1.712178 18 1 0 0.371903 -1.242609 2.302007 19 1 0 0.374489 1.248193 2.299568 20 1 0 -0.450889 -1.346606 -1.693886 21 1 0 -0.450284 1.345633 -1.694800 22 1 0 3.086957 -1.141281 -0.446919 23 1 0 1.880928 1.168558 -1.715645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528237 0.9986168 0.9271231 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 649.0791531972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000620 0.000181 0.000240 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490585791 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129461 -0.000020468 0.000115826 2 6 -0.000187806 0.000039161 -0.000106964 3 6 -0.000018824 -0.000027520 -0.000182490 4 1 -0.000017338 -0.000006631 -0.000028987 5 1 0.000031109 0.000008796 0.000027565 6 8 -0.000055646 -0.000043544 0.000100498 7 8 0.000078434 0.000048360 0.000089393 8 6 -0.000009153 -0.000001107 -0.000010133 9 6 0.000036496 -0.000026446 -0.000011868 10 6 -0.000014330 -0.000012365 0.000021532 11 6 0.000006326 0.000027144 -0.000026107 12 6 -0.000024780 -0.000000562 0.000038376 13 6 0.000040059 0.000013253 -0.000009678 14 1 0.000006153 -0.000005896 0.000000050 15 1 -0.000020399 -0.000004228 0.000019865 16 1 0.000001232 -0.000000332 0.000006852 17 1 0.000003934 -0.000003644 -0.000000603 18 1 0.000025516 -0.000003874 -0.000015009 19 1 0.000014981 0.000001256 -0.000010833 20 1 -0.000022584 -0.000005316 0.000001944 21 1 -0.000005361 0.000014404 -0.000019833 22 1 0.000000180 0.000004567 -0.000002725 23 1 0.000002341 0.000004992 0.000003328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187806 RMS 0.000048136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176649 RMS 0.000026589 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 -0.00117 0.00207 0.00408 0.00489 Eigenvalues --- 0.01344 0.01456 0.01499 0.01615 0.02303 Eigenvalues --- 0.02370 0.02528 0.02862 0.03207 0.03489 Eigenvalues --- 0.03607 0.04080 0.04362 0.04643 0.05185 Eigenvalues --- 0.05189 0.05476 0.07170 0.07200 0.07503 Eigenvalues --- 0.07534 0.07946 0.08524 0.09165 0.09435 Eigenvalues --- 0.09607 0.10192 0.10658 0.10958 0.11806 Eigenvalues --- 0.11868 0.12630 0.14564 0.18601 0.18979 Eigenvalues --- 0.23122 0.25511 0.25800 0.25891 0.28658 Eigenvalues --- 0.29158 0.29885 0.30413 0.31510 0.31911 Eigenvalues --- 0.31967 0.32763 0.33983 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37594 0.38792 0.39156 Eigenvalues --- 0.41529 0.41588 0.43839 Eigenvectors required to have negative eigenvalues: R7 R10 D9 D13 D18 1 0.56399 0.56266 0.17326 -0.17317 0.15653 D30 R5 D60 D69 D14 1 -0.15612 -0.12300 0.11751 -0.11638 -0.11370 RFO step: Lambda0=1.173100242D-09 Lambda=-1.16693178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06075819 RMS(Int)= 0.00227050 Iteration 2 RMS(Cart)= 0.00278112 RMS(Int)= 0.00062773 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00062772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08717 0.00000 0.00000 0.00094 0.00094 2.08811 R2 2.06657 0.00003 0.00000 0.00139 0.00139 2.06797 R3 2.68437 0.00005 0.00000 -0.00235 -0.00205 2.68232 R4 2.68465 0.00002 0.00000 0.00218 0.00241 2.68706 R5 2.61421 -0.00007 0.00000 -0.00261 -0.00308 2.61113 R6 2.63116 0.00018 0.00000 0.00543 0.00526 2.63642 R7 4.35182 -0.00002 0.00000 0.05478 0.05470 4.40652 R8 2.04346 0.00001 0.00000 -0.00097 -0.00097 2.04249 R9 2.63190 0.00010 0.00000 0.01780 0.01776 2.64966 R10 4.34660 -0.00003 0.00000 -0.07424 -0.07424 4.27236 R11 2.04358 0.00000 0.00000 0.00114 0.00114 2.04472 R12 2.86214 0.00001 0.00000 -0.00214 -0.00225 2.85989 R13 2.94353 0.00003 0.00000 0.00131 0.00105 2.94458 R14 2.07631 0.00000 0.00000 -0.00011 -0.00011 2.07619 R15 2.07557 -0.00001 0.00000 0.00124 0.00124 2.07680 R16 2.61293 0.00000 0.00000 -0.00237 -0.00220 2.61073 R17 2.05776 0.00000 0.00000 0.00027 0.00027 2.05803 R18 2.66723 0.00001 0.00000 0.00077 0.00117 2.66840 R19 2.05431 0.00000 0.00000 -0.00023 -0.00023 2.05408 R20 2.61323 -0.00003 0.00000 0.00057 0.00078 2.61401 R21 2.05429 0.00000 0.00000 -0.00036 -0.00036 2.05394 R22 2.86238 -0.00001 0.00000 0.00116 0.00108 2.86345 R23 2.05778 0.00000 0.00000 -0.00025 -0.00025 2.05753 R24 2.07552 0.00000 0.00000 -0.00183 -0.00183 2.07369 R25 2.07626 0.00000 0.00000 0.00011 0.00011 2.07637 A1 1.92965 0.00000 0.00000 0.00296 0.00295 1.93260 A2 1.91803 0.00001 0.00000 -0.00007 0.00000 1.91803 A3 1.91804 0.00000 0.00000 -0.00133 -0.00129 1.91675 A4 1.91221 0.00004 0.00000 0.00646 0.00647 1.91868 A5 1.91184 0.00005 0.00000 0.00135 0.00142 1.91326 A6 1.87321 -0.00010 0.00000 -0.00970 -0.00993 1.86329 A7 1.90205 -0.00003 0.00000 -0.00333 -0.00361 1.89844 A8 1.86765 0.00002 0.00000 -0.01347 -0.01462 1.85303 A9 2.22129 -0.00001 0.00000 0.01323 0.01283 2.23411 A10 1.78618 -0.00002 0.00000 -0.00143 -0.00070 1.78548 A11 2.03240 0.00004 0.00000 0.01111 0.01095 2.04335 A12 1.54441 0.00001 0.00000 -0.02175 -0.02113 1.52329 A13 1.90169 -0.00001 0.00000 -0.00495 -0.00488 1.89681 A14 1.86898 0.00001 0.00000 0.01567 0.01447 1.88344 A15 2.22028 0.00000 0.00000 -0.00561 -0.00622 2.21406 A16 1.78631 -0.00005 0.00000 -0.03516 -0.03451 1.75179 A17 2.03187 0.00003 0.00000 0.00093 0.00132 2.03319 A18 1.54633 0.00001 0.00000 0.03214 0.03262 1.57895 A19 1.84776 0.00008 0.00000 0.00220 0.00161 1.84936 A20 1.84762 0.00007 0.00000 0.00111 0.00019 1.84781 A21 1.96914 -0.00001 0.00000 -0.00179 -0.00535 1.96379 A22 1.88610 0.00000 0.00000 0.01137 0.01248 1.89858 A23 1.92276 0.00000 0.00000 -0.00700 -0.00590 1.91685 A24 1.90551 0.00001 0.00000 0.00088 0.00210 1.90761 A25 1.93677 0.00000 0.00000 0.00151 0.00238 1.93915 A26 1.83813 0.00000 0.00000 -0.00476 -0.00529 1.83284 A27 1.64306 -0.00001 0.00000 -0.02887 -0.02923 1.61383 A28 1.69843 -0.00002 0.00000 -0.02566 -0.02510 1.67333 A29 1.73599 0.00002 0.00000 0.01514 0.01537 1.75135 A30 2.10633 0.00000 0.00000 0.02048 0.01882 2.12515 A31 2.02374 0.00001 0.00000 -0.00105 -0.00042 2.02332 A32 2.07714 -0.00001 0.00000 -0.00271 -0.00264 2.07449 A33 2.06909 0.00000 0.00000 0.00541 0.00470 2.07379 A34 2.09668 0.00000 0.00000 -0.00615 -0.00584 2.09085 A35 2.09025 0.00000 0.00000 -0.00101 -0.00062 2.08963 A36 2.06873 0.00001 0.00000 -0.00491 -0.00558 2.06315 A37 2.09035 0.00000 0.00000 0.00043 0.00079 2.09114 A38 2.09686 -0.00001 0.00000 0.00326 0.00359 2.10045 A39 1.69971 -0.00001 0.00000 0.01336 0.01385 1.71356 A40 1.64437 -0.00001 0.00000 0.03330 0.03298 1.67735 A41 1.73596 0.00001 0.00000 -0.00973 -0.00961 1.72634 A42 2.10552 0.00001 0.00000 -0.01760 -0.01903 2.08649 A43 2.07700 -0.00001 0.00000 -0.00199 -0.00193 2.07507 A44 2.02360 0.00001 0.00000 0.00409 0.00465 2.02825 A45 1.96917 0.00000 0.00000 0.00164 -0.00204 1.96713 A46 1.93667 0.00000 0.00000 -0.00238 -0.00135 1.93532 A47 1.90560 0.00000 0.00000 -0.00038 0.00075 1.90634 A48 1.92286 0.00000 0.00000 0.00642 0.00768 1.93054 A49 1.88576 0.00000 0.00000 -0.01069 -0.00968 1.87608 A50 1.83835 0.00000 0.00000 0.00530 0.00476 1.84310 D1 1.79030 -0.00005 0.00000 -0.03566 -0.03567 1.75463 D2 -2.36942 -0.00002 0.00000 -0.02787 -0.02779 -2.39722 D3 -0.29490 0.00000 0.00000 -0.02829 -0.02830 -0.32320 D4 -1.78933 0.00003 0.00000 0.05937 0.05943 -1.72990 D5 2.37062 -0.00001 0.00000 0.05567 0.05568 2.42631 D6 0.29586 -0.00002 0.00000 0.05280 0.05290 0.34876 D7 0.00162 -0.00002 0.00000 0.04068 0.04060 0.04222 D8 -1.91836 0.00004 0.00000 0.07587 0.07566 -1.84270 D9 2.59138 0.00002 0.00000 0.02228 0.02250 2.61388 D10 1.92098 -0.00006 0.00000 0.03111 0.03135 1.95233 D11 0.00100 0.00000 0.00000 0.06630 0.06641 0.06741 D12 -1.77244 -0.00001 0.00000 0.01271 0.01325 -1.75919 D13 -2.59198 -0.00003 0.00000 -0.00316 -0.00350 -2.59548 D14 1.77123 0.00003 0.00000 0.03202 0.03156 1.80279 D15 -0.00221 0.00001 0.00000 -0.02157 -0.02160 -0.02381 D16 -0.18468 0.00001 0.00000 -0.05762 -0.05786 -0.24254 D17 -2.15816 0.00002 0.00000 -0.04051 -0.03976 -2.19792 D18 2.47548 0.00000 0.00000 -0.01771 -0.01791 2.45756 D19 1.12649 0.00000 0.00000 -0.04738 -0.04772 1.07877 D20 -0.99716 0.00000 0.00000 -0.05844 -0.05830 -1.05546 D21 -3.11142 0.00001 0.00000 -0.05242 -0.05237 3.11940 D22 3.12531 -0.00004 0.00000 -0.05683 -0.05748 3.06783 D23 1.00165 -0.00004 0.00000 -0.06789 -0.06806 0.93359 D24 -1.11260 -0.00003 0.00000 -0.06187 -0.06213 -1.17473 D25 -1.11998 0.00000 0.00000 -0.05058 -0.05107 -1.17105 D26 3.03955 0.00000 0.00000 -0.06164 -0.06165 2.97790 D27 0.92530 0.00001 0.00000 -0.05562 -0.05572 0.86957 D28 0.18216 0.00002 0.00000 -0.00625 -0.00622 0.17594 D29 2.15705 0.00000 0.00000 -0.00695 -0.00758 2.14947 D30 -2.47446 -0.00001 0.00000 0.01199 0.01219 -2.46227 D31 0.99544 0.00000 0.00000 -0.05434 -0.05461 0.94083 D32 -1.12786 -0.00001 0.00000 -0.04516 -0.04478 -1.17264 D33 3.10989 -0.00001 0.00000 -0.05522 -0.05534 3.05455 D34 -1.00354 0.00003 0.00000 -0.03941 -0.03939 -1.04293 D35 -3.12684 0.00003 0.00000 -0.03023 -0.02956 3.12679 D36 1.11091 0.00002 0.00000 -0.04029 -0.04012 1.07079 D37 -3.04135 0.00001 0.00000 -0.04493 -0.04475 -3.08611 D38 1.11853 0.00000 0.00000 -0.03575 -0.03492 1.08361 D39 -0.92690 -0.00001 0.00000 -0.04582 -0.04548 -0.97238 D40 -1.21464 0.00001 0.00000 -0.08242 -0.08175 -1.29639 D41 0.54869 -0.00001 0.00000 -0.12664 -0.12660 0.42209 D42 -3.00580 -0.00001 0.00000 -0.08443 -0.08401 -3.08981 D43 2.96005 0.00001 0.00000 -0.09018 -0.08956 2.87049 D44 -1.55980 -0.00001 0.00000 -0.13440 -0.13441 -1.69421 D45 1.16889 -0.00001 0.00000 -0.09219 -0.09182 1.07707 D46 0.96044 0.00001 0.00000 -0.08712 -0.08701 0.87343 D47 2.72378 -0.00001 0.00000 -0.13134 -0.13186 2.59192 D48 -0.83072 -0.00001 0.00000 -0.08913 -0.08927 -0.91999 D49 0.00253 0.00000 0.00000 0.15862 0.15843 0.16097 D50 2.17002 0.00000 0.00000 0.16648 0.16599 2.33600 D51 -2.09451 0.00000 0.00000 0.17133 0.17143 -1.92308 D52 2.09992 -0.00001 0.00000 0.17243 0.17218 2.27210 D53 -2.01578 0.00000 0.00000 0.18029 0.17973 -1.83605 D54 0.00288 0.00000 0.00000 0.18514 0.18518 0.18806 D55 -2.16487 0.00000 0.00000 0.16804 0.16836 -1.99650 D56 0.00262 0.00000 0.00000 0.17590 0.17592 0.17853 D57 2.02128 0.00000 0.00000 0.18075 0.18136 2.20264 D58 1.15189 -0.00001 0.00000 -0.01467 -0.01506 1.13684 D59 -1.74091 0.00000 0.00000 -0.00666 -0.00719 -1.74810 D60 -0.58039 0.00001 0.00000 0.03086 0.03162 -0.54878 D61 2.80999 0.00002 0.00000 0.03887 0.03948 2.84947 D62 2.98648 0.00000 0.00000 -0.01323 -0.01289 2.97359 D63 0.09367 0.00001 0.00000 -0.00522 -0.00503 0.08865 D64 -0.00037 0.00001 0.00000 0.01837 0.01843 0.01806 D65 -2.89375 0.00002 0.00000 0.02331 0.02323 -2.87053 D66 2.89337 -0.00001 0.00000 0.00964 0.00981 2.90318 D67 -0.00001 0.00000 0.00000 0.01458 0.01460 0.01459 D68 -1.15222 0.00000 0.00000 -0.01978 -0.01951 -1.17173 D69 0.58223 -0.00002 0.00000 0.02394 0.02329 0.60552 D70 -2.98752 0.00000 0.00000 -0.01589 -0.01605 -3.00357 D71 1.74020 -0.00001 0.00000 -0.02515 -0.02475 1.71546 D72 -2.80853 -0.00002 0.00000 0.01857 0.01805 -2.79048 D73 -0.09509 0.00000 0.00000 -0.02127 -0.02129 -0.11638 D74 1.21258 0.00000 0.00000 -0.08711 -0.08762 1.12496 D75 -0.96247 -0.00001 0.00000 -0.09011 -0.09022 -1.05270 D76 -2.96221 0.00000 0.00000 -0.09388 -0.09451 -3.05673 D77 -0.55292 0.00002 0.00000 -0.12006 -0.11998 -0.67290 D78 -2.72797 0.00001 0.00000 -0.12306 -0.12258 -2.85055 D79 1.55547 0.00001 0.00000 -0.12682 -0.12687 1.42860 D80 3.00436 0.00000 0.00000 -0.08017 -0.08032 2.92404 D81 0.82931 0.00000 0.00000 -0.08317 -0.08292 0.74639 D82 -1.17043 0.00000 0.00000 -0.08693 -0.08721 -1.25764 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.287392 0.001800 NO RMS Displacement 0.060673 0.001200 NO Predicted change in Energy=-3.367424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572722 0.041481 0.185402 2 6 0 0.728384 -0.721068 -0.849154 3 6 0 0.695848 0.659484 -0.896590 4 1 0 3.448744 0.011481 -0.487403 5 1 0 2.889420 0.094693 1.231541 6 8 0 1.758590 1.160274 -0.131226 7 8 0 1.772550 -1.117088 -0.012919 8 6 0 -2.098218 -0.762326 -0.649109 9 6 0 -1.153674 -1.373762 0.362986 10 6 0 -0.808239 -0.714004 1.526622 11 6 0 -0.748748 0.696765 1.517225 12 6 0 -1.061986 1.356617 0.342526 13 6 0 -2.134372 0.793339 -0.567840 14 1 0 -3.108043 -1.158579 -0.474980 15 1 0 -1.047197 -2.456808 0.321351 16 1 0 -0.895478 2.430908 0.282092 17 1 0 -2.065116 1.239057 -1.568198 18 1 0 -0.244301 1.221739 2.324245 19 1 0 -0.360699 -1.266888 2.348531 20 1 0 0.366546 1.272829 -1.724920 21 1 0 0.416350 -1.420707 -1.611620 22 1 0 -3.107211 1.112289 -0.168908 23 1 0 -1.830452 -1.099658 -1.660199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247970 0.000000 3 C 2.252840 1.381750 0.000000 4 H 1.104980 2.840396 2.857582 0.000000 5 H 1.094320 3.108832 3.108003 1.809568 0.000000 6 O 1.419423 2.261901 1.402138 2.074417 2.066730 7 O 1.421932 1.395136 2.257514 2.075676 2.065065 8 C 4.812503 2.833972 3.144773 5.603009 5.398875 9 C 3.990047 2.331831 3.023467 4.881015 4.388320 10 C 3.714906 2.829412 3.165549 4.764927 3.796543 11 C 3.638036 3.129204 2.813316 4.701817 3.698698 12 C 3.868510 2.990368 2.260837 4.779629 4.242217 13 C 4.825908 3.250836 2.852392 5.638169 5.381854 14 H 5.843572 3.879380 4.237062 6.660379 6.360225 15 H 4.400426 2.745098 3.772647 5.192304 4.778656 16 H 4.212733 3.721773 2.656981 5.031700 4.548054 17 H 5.100866 3.487514 2.899980 5.751322 5.804785 18 H 3.728710 3.845917 3.402027 4.796735 3.504916 19 H 3.872456 3.421873 3.918930 4.918191 3.696599 20 H 3.167453 2.207605 1.082018 3.552800 4.061226 21 H 3.164999 1.080839 2.217336 3.537009 4.061536 22 H 5.790837 4.305313 3.898437 6.655355 6.241501 23 H 4.908807 2.710861 3.171730 5.520869 5.662669 6 7 8 9 10 6 O 0.000000 7 O 2.280476 0.000000 8 C 4.340456 3.938710 0.000000 9 C 3.891897 2.961414 1.513391 0.000000 10 C 3.584688 3.032018 2.529859 1.381541 0.000000 11 C 3.036276 3.462419 2.939901 2.404852 1.412054 12 C 2.866817 3.778909 2.558718 2.731995 2.398738 13 C 3.934517 4.384256 1.558206 2.554316 2.901290 14 H 5.401792 4.902591 1.098674 2.137299 3.081096 15 H 4.600060 3.139675 2.217590 1.089064 2.132404 16 H 2.971433 4.449008 3.537013 3.814278 3.383332 17 H 4.085562 4.764241 2.202579 3.374465 3.869379 18 H 3.169335 3.873000 4.026705 3.377887 2.168255 19 H 4.065919 3.185850 3.501343 2.140706 1.086972 20 H 2.119036 3.258757 3.372579 3.697954 3.987499 21 H 3.264144 2.118326 2.771812 2.523143 3.442035 22 H 4.866183 5.367170 2.182394 3.206191 3.390493 23 H 4.508467 3.961749 1.098997 2.150916 3.368899 11 12 13 14 15 11 C 0.000000 12 C 1.383272 0.000000 13 C 2.505349 1.515275 0.000000 14 H 3.602423 3.343781 2.183264 0.000000 15 H 3.385884 3.813513 3.540631 2.562543 0.000000 16 H 2.134088 1.088796 2.222357 4.284042 4.890228 17 H 3.398049 2.161239 1.097350 2.833986 4.273871 18 H 1.086897 2.148025 3.481386 4.658604 4.264732 19 H 2.167391 3.376187 3.986937 3.941046 2.448806 20 H 3.476670 2.514370 2.797023 4.421183 4.482866 21 H 3.953582 3.703740 3.535203 3.712413 2.636637 22 H 2.928831 2.122311 1.098768 2.291402 4.149996 23 H 3.806999 3.261094 2.206593 1.743690 2.526240 16 17 18 19 20 16 H 0.000000 17 H 2.492416 0.000000 18 H 2.460998 4.297299 0.000000 19 H 4.269643 4.952329 2.491466 0.000000 20 H 2.638551 2.436942 4.095300 4.855106 0.000000 21 H 4.487981 3.637843 4.786440 4.038597 2.696377 22 H 2.614176 1.749298 3.797900 4.420555 3.809716 23 H 4.136613 2.352258 4.876531 4.272945 3.234143 21 22 23 21 H 0.000000 22 H 4.573070 0.000000 23 H 2.270144 2.957494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585808 0.002228 0.196604 2 6 0 -0.753753 0.694595 -0.906832 3 6 0 -0.739822 -0.687038 -0.895428 4 1 0 -3.475146 0.015354 -0.459053 5 1 0 -2.881387 -0.001851 1.250242 6 8 0 -1.792758 -1.140085 -0.087922 7 8 0 -1.775209 1.140232 -0.067524 8 6 0 2.076686 0.705829 -0.765830 9 6 0 1.161220 1.372831 0.237854 10 6 0 0.831612 0.768238 1.435552 11 6 0 0.753947 -0.640699 1.488110 12 6 0 1.034305 -1.354419 0.336830 13 6 0 2.094671 -0.845283 -0.618399 14 1 0 3.094879 1.095363 -0.629337 15 1 0 1.067726 2.454456 0.151782 16 1 0 0.852888 -2.427940 0.326080 17 1 0 1.998997 -1.332408 -1.597037 18 1 0 0.259696 -1.123735 2.327000 19 1 0 0.408309 1.361833 2.241757 20 1 0 -0.435627 -1.339696 -1.703058 21 1 0 -0.448706 1.356649 -1.704857 22 1 0 3.071429 -1.160106 -0.225817 23 1 0 1.792327 1.003210 -1.784897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9600632 1.0049348 0.9326189 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0091028656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.017856 0.003069 0.005819 Ang= 2.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490250754 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003057147 -0.000281722 -0.002561248 2 6 0.002590483 -0.001120902 0.003440703 3 6 0.003292400 0.001518292 0.002500827 4 1 0.000103163 -0.000011453 0.000409076 5 1 -0.000703953 -0.000007833 -0.000595672 6 8 -0.001123079 0.000968198 -0.001623595 7 8 -0.000465850 -0.001064979 -0.001875430 8 6 -0.000465655 0.001010358 -0.000038094 9 6 0.000233429 -0.000430798 0.000005544 10 6 -0.000173359 0.000549383 -0.000054769 11 6 0.000508848 -0.000749419 0.000289931 12 6 -0.001018347 0.000392286 0.000098653 13 6 -0.000036648 -0.000879308 -0.000125040 14 1 -0.000096864 0.000291683 0.000421183 15 1 0.000047636 0.000004987 -0.000168936 16 1 0.000028284 0.000011892 -0.000226154 17 1 0.000245954 -0.000101090 -0.000202736 18 1 -0.000106987 -0.000069770 0.000100636 19 1 -0.000285422 -0.000005367 0.000244155 20 1 0.000514425 0.000257732 0.000230462 21 1 0.000455030 -0.000154570 0.000128714 22 1 -0.000200310 -0.000234070 -0.000252753 23 1 -0.000286031 0.000106469 -0.000145456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440703 RMS 0.001022716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003685840 RMS 0.000633291 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00072 0.00215 0.00408 0.00490 Eigenvalues --- 0.01343 0.01456 0.01499 0.01615 0.02303 Eigenvalues --- 0.02370 0.02528 0.02864 0.03210 0.03489 Eigenvalues --- 0.03602 0.04078 0.04362 0.04641 0.05183 Eigenvalues --- 0.05186 0.05473 0.07179 0.07196 0.07503 Eigenvalues --- 0.07536 0.07946 0.08523 0.09150 0.09421 Eigenvalues --- 0.09619 0.10185 0.10658 0.10960 0.11799 Eigenvalues --- 0.11859 0.12610 0.14544 0.18519 0.18964 Eigenvalues --- 0.23033 0.25498 0.25715 0.25828 0.28626 Eigenvalues --- 0.29015 0.29881 0.30409 0.31505 0.31907 Eigenvalues --- 0.31952 0.32765 0.33986 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37672 0.38792 0.39184 Eigenvalues --- 0.41502 0.41549 0.43833 Eigenvectors required to have negative eigenvalues: R10 R7 D13 D9 D30 1 0.56329 0.56304 -0.17409 0.17288 -0.15759 D18 R5 D60 D14 D69 1 0.15528 -0.12272 0.11900 -0.11638 -0.11507 RFO step: Lambda0=5.496024470D-07 Lambda=-5.23729997D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03519785 RMS(Int)= 0.00077716 Iteration 2 RMS(Cart)= 0.00093441 RMS(Int)= 0.00022440 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00022440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08811 -0.00017 0.00000 -0.00080 -0.00080 2.08731 R2 2.06797 -0.00077 0.00000 -0.00162 -0.00162 2.06634 R3 2.68232 -0.00079 0.00000 0.00162 0.00168 2.68400 R4 2.68706 -0.00100 0.00000 -0.00278 -0.00272 2.68434 R5 2.61113 0.00202 0.00000 0.00401 0.00390 2.61502 R6 2.63642 -0.00353 0.00000 -0.00571 -0.00575 2.63067 R7 4.40652 0.00059 0.00000 -0.04513 -0.04517 4.36135 R8 2.04249 -0.00012 0.00000 0.00097 0.00097 2.04345 R9 2.64966 -0.00369 0.00000 -0.01642 -0.01643 2.63323 R10 4.27236 0.00063 0.00000 0.06103 0.06105 4.33341 R11 2.04472 -0.00019 0.00000 -0.00100 -0.00100 2.04372 R12 2.85989 0.00052 0.00000 0.00266 0.00261 2.86250 R13 2.94458 -0.00129 0.00000 -0.00204 -0.00217 2.94241 R14 2.07619 0.00005 0.00000 -0.00004 -0.00004 2.07616 R15 2.07680 0.00003 0.00000 -0.00065 -0.00065 2.07615 R16 2.61073 0.00020 0.00000 0.00249 0.00257 2.61331 R17 2.05803 0.00001 0.00000 -0.00008 -0.00008 2.05796 R18 2.66840 -0.00026 0.00000 -0.00151 -0.00133 2.66706 R19 2.05408 0.00007 0.00000 0.00018 0.00018 2.05425 R20 2.61401 0.00066 0.00000 -0.00068 -0.00060 2.61341 R21 2.05394 -0.00001 0.00000 0.00031 0.00031 2.05425 R22 2.86345 0.00026 0.00000 -0.00077 -0.00081 2.86264 R23 2.05753 0.00003 0.00000 0.00007 0.00007 2.05759 R24 2.07369 0.00016 0.00000 0.00122 0.00122 2.07491 R25 2.07637 0.00002 0.00000 0.00012 0.00012 2.07649 A1 1.93260 0.00010 0.00000 -0.00202 -0.00203 1.93057 A2 1.91803 -0.00027 0.00000 0.00037 0.00037 1.91840 A3 1.91675 -0.00029 0.00000 0.00123 0.00121 1.91796 A4 1.91868 -0.00107 0.00000 -0.00657 -0.00653 1.91215 A5 1.91326 -0.00107 0.00000 -0.00183 -0.00177 1.91149 A6 1.86329 0.00267 0.00000 0.00919 0.00907 1.87235 A7 1.89844 0.00063 0.00000 0.00227 0.00202 1.90046 A8 1.85303 -0.00023 0.00000 0.01256 0.01218 1.86521 A9 2.23411 -0.00012 0.00000 -0.01151 -0.01176 2.22236 A10 1.78548 0.00047 0.00000 0.00625 0.00648 1.79196 A11 2.04335 -0.00067 0.00000 -0.00857 -0.00880 2.03455 A12 1.52329 0.00003 0.00000 0.01564 0.01592 1.53921 A13 1.89681 0.00063 0.00000 0.00520 0.00522 1.90203 A14 1.88344 -0.00032 0.00000 -0.01178 -0.01217 1.87127 A15 2.21406 0.00003 0.00000 0.00548 0.00515 2.21921 A16 1.75179 0.00046 0.00000 0.02181 0.02201 1.77380 A17 2.03319 -0.00073 0.00000 -0.00110 -0.00096 2.03223 A18 1.57895 -0.00004 0.00000 -0.02368 -0.02351 1.55544 A19 1.84936 -0.00201 0.00000 -0.00329 -0.00352 1.84584 A20 1.84781 -0.00201 0.00000 -0.00110 -0.00144 1.84638 A21 1.96379 0.00026 0.00000 0.00569 0.00445 1.96824 A22 1.89858 -0.00002 0.00000 -0.00848 -0.00809 1.89049 A23 1.91685 0.00005 0.00000 0.00289 0.00327 1.92013 A24 1.90761 -0.00022 0.00000 -0.00216 -0.00173 1.90589 A25 1.93915 -0.00020 0.00000 -0.00248 -0.00218 1.93697 A26 1.83284 0.00012 0.00000 0.00418 0.00400 1.83683 A27 1.61383 0.00027 0.00000 0.01958 0.01948 1.63330 A28 1.67333 0.00009 0.00000 0.01775 0.01797 1.69130 A29 1.75135 -0.00018 0.00000 -0.00792 -0.00784 1.74351 A30 2.12515 -0.00027 0.00000 -0.01156 -0.01222 2.11293 A31 2.02332 -0.00003 0.00000 -0.00137 -0.00122 2.02210 A32 2.07449 0.00022 0.00000 0.00168 0.00165 2.07615 A33 2.07379 0.00002 0.00000 -0.00306 -0.00328 2.07051 A34 2.09085 0.00008 0.00000 0.00385 0.00394 2.09478 A35 2.08963 -0.00005 0.00000 0.00026 0.00039 2.09002 A36 2.06315 -0.00005 0.00000 0.00460 0.00437 2.06752 A37 2.09114 -0.00005 0.00000 -0.00099 -0.00087 2.09026 A38 2.10045 0.00015 0.00000 -0.00205 -0.00195 2.09851 A39 1.71356 0.00002 0.00000 -0.01122 -0.01104 1.70253 A40 1.67735 0.00025 0.00000 -0.02142 -0.02143 1.65592 A41 1.72634 -0.00025 0.00000 0.00439 0.00440 1.73074 A42 2.08649 -0.00016 0.00000 0.01264 0.01202 2.09851 A43 2.07507 0.00024 0.00000 0.00250 0.00252 2.07759 A44 2.02825 -0.00009 0.00000 -0.00225 -0.00213 2.02612 A45 1.96713 0.00015 0.00000 0.00364 0.00239 1.96952 A46 1.93532 -0.00009 0.00000 0.00030 0.00064 1.93596 A47 1.90634 -0.00028 0.00000 -0.00225 -0.00187 1.90448 A48 1.93054 0.00002 0.00000 -0.00477 -0.00434 1.92620 A49 1.87608 0.00012 0.00000 0.00537 0.00572 1.88180 A50 1.84310 0.00007 0.00000 -0.00251 -0.00270 1.84040 D1 1.75463 0.00061 0.00000 0.02459 0.02460 1.77923 D2 -2.39722 -0.00015 0.00000 0.01801 0.01807 -2.37915 D3 -0.32320 -0.00046 0.00000 0.01758 0.01762 -0.30558 D4 -1.72990 -0.00070 0.00000 -0.04169 -0.04167 -1.77157 D5 2.42631 0.00005 0.00000 -0.03879 -0.03880 2.38751 D6 0.34876 0.00037 0.00000 -0.03525 -0.03524 0.31352 D7 0.04222 -0.00010 0.00000 -0.02926 -0.02931 0.01291 D8 -1.84270 -0.00076 0.00000 -0.05120 -0.05124 -1.89394 D9 2.61388 -0.00044 0.00000 -0.01184 -0.01173 2.60215 D10 1.95233 0.00060 0.00000 -0.01535 -0.01529 1.93704 D11 0.06741 -0.00006 0.00000 -0.03730 -0.03722 0.03019 D12 -1.75919 0.00026 0.00000 0.00206 0.00229 -1.75690 D13 -2.59548 0.00040 0.00000 0.01125 0.01104 -2.58444 D14 1.80279 -0.00027 0.00000 -0.01069 -0.01089 1.79190 D15 -0.02381 0.00005 0.00000 0.02867 0.02862 0.00481 D16 -0.24254 0.00023 0.00000 0.04039 0.04024 -0.20231 D17 -2.19792 0.00003 0.00000 0.02263 0.02280 -2.17512 D18 2.45756 -0.00008 0.00000 0.00349 0.00337 2.46093 D19 1.07877 -0.00031 0.00000 0.02588 0.02586 1.10463 D20 -1.05546 -0.00009 0.00000 0.03260 0.03266 -1.02280 D21 3.11940 -0.00030 0.00000 0.02780 0.02786 -3.13593 D22 3.06783 0.00050 0.00000 0.03559 0.03544 3.10326 D23 0.93359 0.00072 0.00000 0.04231 0.04224 0.97583 D24 -1.17473 0.00050 0.00000 0.03751 0.03743 -1.13730 D25 -1.17105 -0.00015 0.00000 0.03062 0.03049 -1.14056 D26 2.97790 0.00007 0.00000 0.03735 0.03729 3.01519 D27 0.86957 -0.00015 0.00000 0.03254 0.03248 0.90206 D28 0.17594 0.00006 0.00000 0.00599 0.00599 0.18193 D29 2.14947 0.00012 0.00000 0.00442 0.00425 2.15372 D30 -2.46227 0.00014 0.00000 -0.01154 -0.01145 -2.47372 D31 0.94083 0.00009 0.00000 0.03051 0.03033 0.97116 D32 -1.17264 0.00019 0.00000 0.02482 0.02484 -1.14780 D33 3.05455 0.00028 0.00000 0.03125 0.03112 3.08567 D34 -1.04293 -0.00069 0.00000 0.01933 0.01932 -1.02361 D35 3.12679 -0.00059 0.00000 0.01364 0.01383 3.14062 D36 1.07079 -0.00050 0.00000 0.02008 0.02011 1.09091 D37 -3.08611 0.00002 0.00000 0.02318 0.02330 -3.06281 D38 1.08361 0.00012 0.00000 0.01749 0.01781 1.10142 D39 -0.97238 0.00021 0.00000 0.02393 0.02409 -0.94829 D40 -1.29639 -0.00006 0.00000 0.04481 0.04503 -1.25136 D41 0.42209 0.00019 0.00000 0.07664 0.07662 0.49871 D42 -3.08981 0.00001 0.00000 0.04396 0.04411 -3.04570 D43 2.87049 0.00007 0.00000 0.04971 0.04993 2.92042 D44 -1.69421 0.00031 0.00000 0.08154 0.08151 -1.61269 D45 1.07707 0.00014 0.00000 0.04885 0.04901 1.12608 D46 0.87343 -0.00009 0.00000 0.04784 0.04788 0.92131 D47 2.59192 0.00015 0.00000 0.07967 0.07946 2.67138 D48 -0.91999 -0.00002 0.00000 0.04698 0.04696 -0.87303 D49 0.16097 -0.00012 0.00000 -0.09389 -0.09396 0.06701 D50 2.33600 -0.00004 0.00000 -0.09722 -0.09739 2.23861 D51 -1.92308 -0.00018 0.00000 -0.10143 -0.10140 -2.02448 D52 2.27210 -0.00012 0.00000 -0.10240 -0.10248 2.16962 D53 -1.83605 -0.00005 0.00000 -0.10572 -0.10592 -1.94196 D54 0.18806 -0.00018 0.00000 -0.10994 -0.10993 0.07813 D55 -1.99650 -0.00022 0.00000 -0.10001 -0.09990 -2.09640 D56 0.17853 -0.00015 0.00000 -0.10334 -0.10333 0.07520 D57 2.20264 -0.00028 0.00000 -0.10756 -0.10735 2.09529 D58 1.13684 0.00024 0.00000 0.00861 0.00848 1.14532 D59 -1.74810 0.00004 0.00000 0.00404 0.00384 -1.74426 D60 -0.54878 -0.00009 0.00000 -0.02392 -0.02363 -0.57240 D61 2.84947 -0.00029 0.00000 -0.02850 -0.02826 2.82120 D62 2.97359 0.00014 0.00000 0.01042 0.01057 2.98415 D63 0.08865 -0.00006 0.00000 0.00584 0.00593 0.09457 D64 0.01806 0.00008 0.00000 -0.00457 -0.00453 0.01353 D65 -2.87053 -0.00017 0.00000 -0.01112 -0.01115 -2.88168 D66 2.90318 0.00030 0.00000 0.00054 0.00063 2.90382 D67 0.01459 0.00005 0.00000 -0.00600 -0.00599 0.00861 D68 -1.17173 -0.00035 0.00000 0.01068 0.01073 -1.16100 D69 0.60552 -0.00009 0.00000 -0.01806 -0.01830 0.58722 D70 -3.00357 -0.00014 0.00000 0.01160 0.01153 -2.99204 D71 1.71546 -0.00013 0.00000 0.01743 0.01755 1.73301 D72 -2.79048 0.00014 0.00000 -0.01132 -0.01148 -2.80196 D73 -0.11638 0.00008 0.00000 0.01835 0.01835 -0.09803 D74 1.12496 0.00022 0.00000 0.04943 0.04922 1.17417 D75 -1.05270 0.00020 0.00000 0.04998 0.04993 -1.00276 D76 -3.05673 0.00004 0.00000 0.05245 0.05222 -3.00451 D77 -0.67290 0.00008 0.00000 0.07255 0.07255 -0.60035 D78 -2.85055 0.00006 0.00000 0.07311 0.07327 -2.77729 D79 1.42860 -0.00010 0.00000 0.07557 0.07555 1.50415 D80 2.92404 0.00004 0.00000 0.04256 0.04249 2.96654 D81 0.74639 0.00003 0.00000 0.04311 0.04321 0.78960 D82 -1.25764 -0.00013 0.00000 0.04558 0.04550 -1.21214 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.165952 0.001800 NO RMS Displacement 0.035192 0.001200 NO Predicted change in Energy=-3.137623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577768 0.016350 0.174117 2 6 0 0.721891 -0.707090 -0.857493 3 6 0 0.711770 0.676460 -0.882439 4 1 0 3.463608 0.002747 -0.485540 5 1 0 2.880375 0.041858 1.224563 6 8 0 1.775031 1.151285 -0.117128 7 8 0 1.781231 -1.135745 -0.062525 8 6 0 -2.106611 -0.770523 -0.626478 9 6 0 -1.124255 -1.368490 0.359395 10 6 0 -0.796987 -0.708648 1.529833 11 6 0 -0.771907 0.702474 1.526336 12 6 0 -1.092067 1.364415 0.355056 13 6 0 -2.124875 0.786004 -0.590197 14 1 0 -3.109758 -1.149291 -0.387162 15 1 0 -1.002241 -2.449611 0.311855 16 1 0 -0.940827 2.441194 0.298249 17 1 0 -1.996807 1.203222 -1.597728 18 1 0 -0.291134 1.235676 2.342581 19 1 0 -0.342375 -1.254181 2.352896 20 1 0 0.378598 1.312703 -1.691023 21 1 0 0.402942 -1.379453 -1.642041 22 1 0 -3.114690 1.126617 -0.256008 23 1 0 -1.893259 -1.137903 -1.639666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243182 0.000000 3 C 2.243658 1.383812 0.000000 4 H 1.104557 2.856437 2.860774 0.000000 5 H 1.093462 3.091105 3.089502 1.807248 0.000000 6 O 1.420313 2.260709 1.393443 2.075129 2.062220 7 O 1.420491 1.392092 2.258338 2.074970 2.061907 8 C 4.817004 2.838629 3.178451 5.625402 5.381110 9 C 3.956903 2.307925 3.015785 4.862376 4.332973 10 C 3.708445 2.829544 3.164480 4.766601 3.765560 11 C 3.676899 3.146576 2.829165 4.740976 3.723794 12 C 3.913784 3.008630 2.293144 4.828553 4.276155 13 C 4.826115 3.225655 2.853763 5.644075 5.375838 14 H 5.832813 3.885651 4.264123 6.674280 6.316501 15 H 4.349299 2.715950 3.759853 5.156909 4.702676 16 H 4.275019 3.743269 2.690612 5.095037 4.606133 17 H 5.047259 3.404197 2.850527 5.700371 5.753346 18 H 3.797313 3.878276 3.423345 4.859678 3.568421 19 H 3.858570 3.426159 3.912287 4.911426 3.652256 20 H 3.161586 2.211829 1.081488 3.561806 4.046551 21 H 3.158571 1.081350 2.213402 3.551852 4.046631 22 H 5.815649 4.294603 3.903442 6.677558 6.269736 23 H 4.961068 2.763405 3.263661 5.597242 5.690626 6 7 8 9 10 6 O 0.000000 7 O 2.287690 0.000000 8 C 4.361184 3.945471 0.000000 9 C 3.870685 2.945172 1.514771 0.000000 10 C 3.575907 3.060266 2.523613 1.382903 0.000000 11 C 3.064196 3.524491 2.930147 2.403079 1.411349 12 C 2.913526 3.831581 2.559428 2.733098 2.400993 13 C 3.945439 4.385113 1.557057 2.558282 2.914069 14 H 5.406175 4.901769 1.098654 2.132514 3.036107 15 H 4.567682 3.100665 2.217981 1.089023 2.134609 16 H 3.035175 4.509351 3.539675 3.814587 3.385114 17 H 4.052361 4.701189 2.202510 3.347443 3.857000 18 H 3.213460 3.962684 4.016977 3.377690 2.167220 19 H 4.046072 3.218383 3.496158 2.144399 1.087065 20 H 2.110267 3.257956 3.413114 3.694803 3.980173 21 H 3.257703 2.110438 2.774891 2.517578 3.456964 22 H 4.891755 5.396828 2.180049 3.250555 3.453863 23 H 4.584197 3.998657 1.098652 2.154248 3.381095 11 12 13 14 15 11 C 0.000000 12 C 1.382956 0.000000 13 C 2.513406 1.514844 0.000000 14 H 3.543452 3.307670 2.180960 0.000000 15 H 3.385802 3.815329 3.541639 2.573147 0.000000 16 H 2.135388 1.088831 2.220576 4.250369 4.891210 17 H 3.392772 2.158217 1.097994 2.870269 4.240148 18 H 1.087061 2.146701 3.487979 4.591754 4.267419 19 H 2.167071 3.377936 4.000182 3.895808 2.455672 20 H 3.470942 2.520311 2.785068 4.464313 4.480317 21 H 3.969043 3.708405 3.490764 3.737212 2.633911 22 H 2.974102 2.126252 1.098833 2.279689 4.192173 23 H 3.829881 3.298851 2.203735 1.746071 2.514543 16 17 18 19 20 16 H 0.000000 17 H 2.498479 0.000000 18 H 2.460623 4.293763 0.000000 19 H 4.270306 4.937955 2.490405 0.000000 20 H 2.640375 2.379755 4.089551 4.843756 0.000000 21 H 4.490856 3.525757 4.816415 4.065798 2.692712 22 H 2.600191 1.748068 3.838884 4.490023 3.781131 23 H 4.180021 2.343788 4.904994 4.284777 3.342071 21 22 23 21 H 0.000000 22 H 4.535990 0.000000 23 H 2.308873 2.921378 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587185 -0.002330 0.204369 2 6 0 -0.757438 0.695772 -0.889499 3 6 0 -0.753235 -0.688033 -0.891278 4 1 0 -3.490645 0.003930 -0.431058 5 1 0 -2.861097 -0.008875 1.262947 6 8 0 -1.796995 -1.145399 -0.089365 7 8 0 -1.793053 1.142231 -0.073353 8 6 0 2.076536 0.751083 -0.736699 9 6 0 1.123728 1.369714 0.265290 10 6 0 0.826040 0.731054 1.455213 11 6 0 0.795537 -0.679808 1.476298 12 6 0 1.081098 -1.362715 0.308112 13 6 0 2.089896 -0.804677 -0.674574 14 1 0 3.087267 1.129565 -0.531237 15 1 0 1.004550 2.450391 0.202788 16 1 0 0.924292 -2.439646 0.273688 17 1 0 1.932795 -1.238241 -1.671034 18 1 0 0.335212 -1.197156 2.314244 19 1 0 0.396132 1.292282 2.280993 20 1 0 -0.444668 -1.339198 -1.697743 21 1 0 -0.457484 1.353480 -1.693716 22 1 0 3.087170 -1.143815 -0.361742 23 1 0 1.836996 1.102264 -1.749778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546835 0.9999626 0.9280876 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 649.3005326475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011365 -0.002521 -0.004119 Ang= -1.42 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=164757679. 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) = -500.490551332 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039668 0.000113267 0.000191648 2 6 0.000042589 0.000270011 -0.000124423 3 6 -0.000383308 -0.000220023 0.000057654 4 1 -0.000005840 0.000038781 -0.000012577 5 1 0.000051961 -0.000044185 0.000014205 6 8 0.000297173 -0.000067259 -0.000051271 7 8 0.000054905 -0.000067872 -0.000087625 8 6 0.000093712 -0.000134720 0.000010759 9 6 -0.000012658 0.000150539 0.000089661 10 6 -0.000101801 -0.000094985 -0.000145876 11 6 0.000007973 0.000025534 0.000044031 12 6 -0.000002077 -0.000100620 -0.000048905 13 6 -0.000077228 0.000120068 0.000091086 14 1 0.000016532 0.000004931 0.000096804 15 1 0.000107638 0.000028227 -0.000059911 16 1 -0.000065824 0.000008346 0.000011615 17 1 0.000121594 -0.000004399 0.000020360 18 1 -0.000034144 0.000006638 0.000005794 19 1 -0.000023141 -0.000015897 0.000013077 20 1 0.000070388 0.000000246 -0.000036863 21 1 -0.000074799 -0.000025052 0.000048064 22 1 0.000000044 0.000088455 -0.000134436 23 1 -0.000123354 -0.000080030 0.000007128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383308 RMS 0.000101421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264290 RMS 0.000049005 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00060 0.00249 0.00409 0.00488 Eigenvalues --- 0.01344 0.01456 0.01499 0.01615 0.02304 Eigenvalues --- 0.02370 0.02528 0.02863 0.03211 0.03492 Eigenvalues --- 0.03606 0.04079 0.04363 0.04643 0.05187 Eigenvalues --- 0.05189 0.05476 0.07178 0.07199 0.07503 Eigenvalues --- 0.07536 0.07946 0.08524 0.09164 0.09432 Eigenvalues --- 0.09620 0.10193 0.10658 0.10958 0.11805 Eigenvalues --- 0.11867 0.12625 0.14561 0.18586 0.18976 Eigenvalues --- 0.23095 0.25517 0.25773 0.25880 0.28657 Eigenvalues --- 0.29112 0.29884 0.30413 0.31509 0.31910 Eigenvalues --- 0.31980 0.32765 0.33989 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37729 0.38792 0.39203 Eigenvalues --- 0.41525 0.41580 0.43841 Eigenvectors required to have negative eigenvalues: R7 R10 D9 D13 D30 1 0.56359 0.56291 0.17338 -0.17317 -0.15653 D18 R5 D60 D69 D14 1 0.15612 -0.12291 0.11810 -0.11593 -0.11427 RFO step: Lambda0=2.080256722D-08 Lambda=-8.74849796D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02926342 RMS(Int)= 0.00052813 Iteration 2 RMS(Cart)= 0.00066228 RMS(Int)= 0.00013847 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08731 0.00000 0.00000 -0.00005 -0.00005 2.08726 R2 2.06634 0.00003 0.00000 0.00049 0.00049 2.06684 R3 2.68400 -0.00006 0.00000 -0.00153 -0.00147 2.68253 R4 2.68434 0.00007 0.00000 0.00214 0.00219 2.68653 R5 2.61502 -0.00018 0.00000 -0.00168 -0.00180 2.61323 R6 2.63067 0.00012 0.00000 -0.00102 -0.00105 2.62962 R7 4.36135 0.00004 0.00000 0.01783 0.01781 4.37916 R8 2.04345 0.00000 0.00000 -0.00061 -0.00061 2.04284 R9 2.63323 0.00026 0.00000 0.00355 0.00354 2.63676 R10 4.33341 0.00005 0.00000 -0.01579 -0.01580 4.31762 R11 2.04372 0.00001 0.00000 0.00051 0.00051 2.04423 R12 2.86250 -0.00008 0.00000 -0.00152 -0.00148 2.86102 R13 2.94241 0.00011 0.00000 0.00193 0.00203 2.94444 R14 2.07616 0.00000 0.00000 0.00044 0.00044 2.07660 R15 2.07615 0.00000 0.00000 -0.00075 -0.00075 2.07540 R16 2.61331 -0.00016 0.00000 -0.00253 -0.00257 2.61074 R17 2.05796 -0.00001 0.00000 -0.00040 -0.00040 2.05755 R18 2.66706 0.00002 0.00000 0.00034 0.00029 2.66735 R19 2.05425 0.00001 0.00000 0.00025 0.00025 2.05450 R20 2.61341 0.00000 0.00000 0.00142 0.00140 2.61480 R21 2.05425 -0.00001 0.00000 -0.00018 -0.00018 2.05407 R22 2.86264 -0.00007 0.00000 0.00016 0.00020 2.86284 R23 2.05759 0.00000 0.00000 0.00037 0.00037 2.05796 R24 2.07491 -0.00001 0.00000 0.00070 0.00070 2.07561 R25 2.07649 -0.00001 0.00000 -0.00060 -0.00060 2.07589 A1 1.93057 -0.00002 0.00000 -0.00094 -0.00094 1.92963 A2 1.91840 -0.00004 0.00000 -0.00113 -0.00111 1.91730 A3 1.91796 0.00002 0.00000 -0.00063 -0.00061 1.91735 A4 1.91215 0.00011 0.00000 0.00327 0.00325 1.91540 A5 1.91149 0.00004 0.00000 -0.00042 -0.00044 1.91105 A6 1.87235 -0.00011 0.00000 -0.00010 -0.00011 1.87224 A7 1.90046 0.00000 0.00000 0.00396 0.00402 1.90448 A8 1.86521 -0.00001 0.00000 -0.00461 -0.00486 1.86035 A9 2.22236 0.00003 0.00000 0.00473 0.00458 2.22693 A10 1.79196 0.00005 0.00000 -0.00857 -0.00842 1.78355 A11 2.03455 -0.00003 0.00000 -0.00020 -0.00026 2.03430 A12 1.53921 -0.00004 0.00000 -0.00355 -0.00342 1.53579 A13 1.90203 -0.00005 0.00000 -0.00345 -0.00344 1.89859 A14 1.87127 0.00002 0.00000 0.00538 0.00511 1.87638 A15 2.21921 0.00001 0.00000 -0.00380 -0.00395 2.21526 A16 1.77380 0.00009 0.00000 0.01561 0.01574 1.78954 A17 2.03223 0.00000 0.00000 -0.00284 -0.00290 2.02933 A18 1.55544 -0.00003 0.00000 -0.00083 -0.00068 1.55476 A19 1.84584 0.00009 0.00000 0.00364 0.00357 1.84941 A20 1.84638 0.00009 0.00000 0.00064 0.00053 1.84691 A21 1.96824 -0.00001 0.00000 0.00195 0.00122 1.96946 A22 1.89049 -0.00001 0.00000 -0.00539 -0.00518 1.88531 A23 1.92013 -0.00001 0.00000 0.00305 0.00328 1.92341 A24 1.90589 0.00002 0.00000 -0.00077 -0.00054 1.90535 A25 1.93697 0.00002 0.00000 0.00021 0.00041 1.93737 A26 1.83683 -0.00002 0.00000 0.00066 0.00055 1.83738 A27 1.63330 -0.00002 0.00000 0.00708 0.00690 1.64020 A28 1.69130 0.00005 0.00000 0.00253 0.00263 1.69394 A29 1.74351 -0.00003 0.00000 -0.00950 -0.00943 1.73408 A30 2.11293 0.00002 0.00000 -0.00563 -0.00584 2.10709 A31 2.02210 -0.00002 0.00000 0.00297 0.00321 2.02531 A32 2.07615 0.00000 0.00000 0.00245 0.00244 2.07859 A33 2.07051 0.00002 0.00000 0.00007 -0.00011 2.07040 A34 2.09478 -0.00002 0.00000 0.00159 0.00167 2.09645 A35 2.09002 -0.00001 0.00000 -0.00002 0.00006 2.09008 A36 2.06752 -0.00004 0.00000 -0.00031 -0.00048 2.06704 A37 2.09026 0.00002 0.00000 0.00040 0.00048 2.09074 A38 2.09851 0.00001 0.00000 -0.00161 -0.00154 2.09697 A39 1.70253 0.00003 0.00000 0.00305 0.00318 1.70571 A40 1.65592 -0.00002 0.00000 -0.00893 -0.00915 1.64677 A41 1.73074 0.00001 0.00000 0.00641 0.00646 1.73721 A42 2.09851 0.00002 0.00000 0.00674 0.00656 2.10508 A43 2.07759 0.00000 0.00000 -0.00224 -0.00227 2.07532 A44 2.02612 -0.00003 0.00000 -0.00471 -0.00448 2.02164 A45 1.96952 -0.00005 0.00000 -0.00055 -0.00129 1.96823 A46 1.93596 0.00003 0.00000 0.00042 0.00061 1.93658 A47 1.90448 0.00005 0.00000 0.00238 0.00261 1.90708 A48 1.92620 -0.00002 0.00000 -0.00483 -0.00460 1.92161 A49 1.88180 0.00001 0.00000 0.00465 0.00487 1.88667 A50 1.84040 -0.00002 0.00000 -0.00191 -0.00202 1.83839 D1 1.77923 0.00001 0.00000 0.00981 0.00980 1.78902 D2 -2.37915 0.00003 0.00000 0.01003 0.01002 -2.36913 D3 -0.30558 0.00007 0.00000 0.01126 0.01122 -0.29436 D4 -1.77157 0.00005 0.00000 -0.01187 -0.01185 -1.78342 D5 2.38751 0.00003 0.00000 -0.01002 -0.01001 2.37750 D6 0.31352 -0.00005 0.00000 -0.01364 -0.01359 0.29993 D7 0.01291 0.00002 0.00000 -0.00307 -0.00308 0.00983 D8 -1.89394 -0.00007 0.00000 -0.02200 -0.02207 -1.91601 D9 2.60215 -0.00006 0.00000 -0.02358 -0.02352 2.57863 D10 1.93704 0.00008 0.00000 -0.01333 -0.01326 1.92377 D11 0.03019 -0.00002 0.00000 -0.03225 -0.03225 -0.00206 D12 -1.75690 -0.00001 0.00000 -0.03384 -0.03371 -1.79061 D13 -2.58444 0.00003 0.00000 -0.01977 -0.01984 -2.60428 D14 1.79190 -0.00007 0.00000 -0.03869 -0.03883 1.75307 D15 0.00481 -0.00006 0.00000 -0.04028 -0.04028 -0.03548 D16 -0.20231 0.00001 0.00000 0.01015 0.01014 -0.19217 D17 -2.17512 -0.00001 0.00000 0.01781 0.01799 -2.15713 D18 2.46093 0.00002 0.00000 0.02638 0.02633 2.48726 D19 1.10463 0.00004 0.00000 0.02455 0.02423 1.12886 D20 -1.02280 0.00002 0.00000 0.02862 0.02850 -0.99430 D21 -3.13593 0.00001 0.00000 0.02770 0.02755 -3.10838 D22 3.10326 0.00006 0.00000 0.02344 0.02322 3.12649 D23 0.97583 0.00004 0.00000 0.02751 0.02750 1.00333 D24 -1.13730 0.00003 0.00000 0.02660 0.02655 -1.11075 D25 -1.14056 0.00003 0.00000 0.02173 0.02155 -1.11902 D26 3.01519 0.00000 0.00000 0.02580 0.02582 3.04102 D27 0.90206 0.00000 0.00000 0.02489 0.02487 0.92693 D28 0.18193 -0.00004 0.00000 -0.00489 -0.00487 0.17705 D29 2.15372 0.00001 0.00000 0.00706 0.00688 2.16060 D30 -2.47372 0.00003 0.00000 0.01346 0.01347 -2.46025 D31 0.97116 -0.00001 0.00000 0.02675 0.02689 0.99805 D32 -1.14780 -0.00003 0.00000 0.02114 0.02149 -1.12630 D33 3.08567 0.00001 0.00000 0.02686 0.02704 3.11271 D34 -1.02361 0.00000 0.00000 0.02186 0.02185 -1.00176 D35 3.14062 -0.00002 0.00000 0.01625 0.01646 -3.12611 D36 1.09091 0.00002 0.00000 0.02196 0.02200 1.11291 D37 -3.06281 0.00000 0.00000 0.02359 0.02356 -3.03925 D38 1.10142 -0.00002 0.00000 0.01798 0.01817 1.11959 D39 -0.94829 0.00001 0.00000 0.02370 0.02371 -0.92458 D40 -1.25136 0.00000 0.00000 0.04485 0.04493 -1.20643 D41 0.49871 0.00006 0.00000 0.05127 0.05128 0.54999 D42 -3.04570 0.00005 0.00000 0.05140 0.05144 -2.99426 D43 2.92042 -0.00001 0.00000 0.04829 0.04839 2.96881 D44 -1.61269 0.00004 0.00000 0.05471 0.05473 -1.55796 D45 1.12608 0.00004 0.00000 0.05483 0.05490 1.18098 D46 0.92131 0.00002 0.00000 0.04887 0.04886 0.97017 D47 2.67138 0.00007 0.00000 0.05529 0.05521 2.72659 D48 -0.87303 0.00007 0.00000 0.05541 0.05538 -0.81765 D49 0.06701 -0.00003 0.00000 -0.06832 -0.06831 -0.00130 D50 2.23861 -0.00007 0.00000 -0.07479 -0.07486 2.16375 D51 -2.02448 -0.00005 0.00000 -0.07546 -0.07541 -2.09990 D52 2.16962 -0.00004 0.00000 -0.07440 -0.07444 2.09518 D53 -1.94196 -0.00007 0.00000 -0.08087 -0.08099 -2.02295 D54 0.07813 -0.00005 0.00000 -0.08154 -0.08154 -0.00342 D55 -2.09640 -0.00003 0.00000 -0.07394 -0.07386 -2.17026 D56 0.07520 -0.00006 0.00000 -0.08041 -0.08041 -0.00521 D57 2.09529 -0.00004 0.00000 -0.08108 -0.08096 2.01433 D58 1.14532 -0.00002 0.00000 0.00681 0.00670 1.15202 D59 -1.74426 -0.00001 0.00000 -0.00048 -0.00059 -1.74485 D60 -0.57240 -0.00004 0.00000 -0.00198 -0.00186 -0.57426 D61 2.82120 -0.00003 0.00000 -0.00927 -0.00915 2.81205 D62 2.98415 -0.00003 0.00000 -0.00215 -0.00212 2.98203 D63 0.09457 -0.00002 0.00000 -0.00943 -0.00941 0.08516 D64 0.01353 -0.00001 0.00000 -0.02436 -0.02435 -0.01082 D65 -2.88168 0.00000 0.00000 -0.01729 -0.01729 -2.89897 D66 2.90382 -0.00002 0.00000 -0.01685 -0.01685 2.88697 D67 0.00861 0.00000 0.00000 -0.00979 -0.00978 -0.00118 D68 -1.16100 0.00005 0.00000 0.00976 0.00985 -1.15115 D69 0.58722 0.00004 0.00000 0.00269 0.00256 0.58978 D70 -2.99204 0.00001 0.00000 0.00098 0.00095 -2.99109 D71 1.73301 0.00003 0.00000 0.00295 0.00306 1.73606 D72 -2.80196 0.00003 0.00000 -0.00412 -0.00423 -2.80619 D73 -0.09803 0.00000 0.00000 -0.00583 -0.00585 -0.10388 D74 1.17417 0.00002 0.00000 0.04695 0.04687 1.22104 D75 -1.00276 0.00003 0.00000 0.05052 0.05053 -0.95224 D76 -3.00451 0.00006 0.00000 0.05274 0.05264 -2.95186 D77 -0.60035 0.00000 0.00000 0.04743 0.04742 -0.55293 D78 -2.77729 0.00001 0.00000 0.05101 0.05109 -2.72620 D79 1.50415 0.00004 0.00000 0.05322 0.05320 1.55736 D80 2.96654 0.00002 0.00000 0.04861 0.04856 3.01510 D81 0.78960 0.00003 0.00000 0.05218 0.05222 0.84183 D82 -1.21214 0.00006 0.00000 0.05440 0.05434 -1.15780 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.135515 0.001800 NO RMS Displacement 0.029267 0.001200 NO Predicted change in Energy=-4.902957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580138 0.004206 0.173166 2 6 0 0.720863 -0.686852 -0.876416 3 6 0 0.711399 0.695941 -0.866444 4 1 0 3.469524 0.008528 -0.481781 5 1 0 2.878101 -0.002303 1.225500 6 8 0 1.780739 1.146929 -0.091830 7 8 0 1.783740 -1.140949 -0.101521 8 6 0 -2.119287 -0.780804 -0.605093 9 6 0 -1.114662 -1.370030 0.362225 10 6 0 -0.787160 -0.708371 1.529965 11 6 0 -0.786147 0.703129 1.529927 12 6 0 -1.101108 1.362140 0.354718 13 6 0 -2.111503 0.777296 -0.610755 14 1 0 -3.118269 -1.135586 -0.315752 15 1 0 -0.973837 -2.448299 0.307326 16 1 0 -0.965944 2.441552 0.303975 17 1 0 -1.935053 1.165604 -1.622925 18 1 0 -0.320583 1.242856 2.350562 19 1 0 -0.321130 -1.248214 2.350564 20 1 0 0.390626 1.349434 -1.666601 21 1 0 0.383982 -1.342983 -1.666746 22 1 0 -3.106908 1.145797 -0.327720 23 1 0 -1.952101 -1.178954 -1.614891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244123 0.000000 3 C 2.247547 1.382861 0.000000 4 H 1.104529 2.862591 2.868406 0.000000 5 H 1.093724 3.088743 3.091661 1.806851 0.000000 6 O 1.419534 2.258687 1.395315 2.073648 2.064049 7 O 1.421648 1.391537 2.260351 2.075515 2.062795 8 C 4.827683 2.854627 3.203414 5.645623 5.378756 9 C 3.946621 2.317351 3.018669 4.860816 4.307908 10 C 3.699644 2.839941 3.156033 4.762397 3.745045 11 C 3.696102 3.161268 2.825825 4.758170 3.743931 12 C 3.927915 3.005601 2.284784 4.839698 4.295820 13 C 4.819097 3.199470 2.835626 5.635203 5.373617 14 H 5.831810 3.905720 4.280668 6.688467 6.294144 15 H 4.320129 2.715870 3.755529 5.138302 4.654392 16 H 4.304934 3.745070 2.688962 5.119609 4.647398 17 H 4.996172 3.323065 2.792232 5.643624 5.713491 18 H 3.832687 3.901510 3.422460 4.889852 3.612169 19 H 3.837574 3.437191 3.898075 4.895982 3.612913 20 H 3.160434 2.209052 1.081759 3.561101 4.047095 21 H 3.165959 1.081026 2.214700 3.570895 4.047609 22 H 5.822079 4.279194 3.882275 6.675820 6.288954 23 H 5.013801 2.816424 3.342101 5.664633 5.725660 6 7 8 9 10 6 O 0.000000 7 O 2.287901 0.000000 8 C 4.380616 3.951824 0.000000 9 C 3.863236 2.944193 1.513989 0.000000 10 C 3.558997 3.075451 2.517594 1.381545 0.000000 11 C 3.068543 3.559012 2.921922 2.401965 1.411501 12 C 2.924169 3.846551 2.559322 2.732213 2.401413 13 C 3.944041 4.371717 1.558130 2.559569 2.922974 14 H 5.409279 4.906692 1.098888 2.128159 3.003873 15 H 4.546722 3.079051 2.219257 1.088811 2.134723 16 H 3.062184 4.534258 3.541212 3.814926 3.384824 17 H 4.018919 4.632956 2.204184 3.323146 3.843196 18 H 3.223358 4.015398 4.008296 3.378050 2.167571 19 H 4.014954 3.233374 3.491096 2.144301 1.087197 20 H 2.110291 3.254574 3.458956 3.711807 3.979922 21 H 3.260514 2.109519 2.776600 2.522576 3.463130 22 H 4.893336 5.403592 2.182686 3.282445 3.502879 23 H 4.654411 4.030911 1.098256 2.155644 3.386540 11 12 13 14 15 11 C 0.000000 12 C 1.383695 0.000000 13 C 2.518846 1.514951 0.000000 14 H 3.496598 3.279802 2.181679 0.000000 15 H 3.385480 3.812857 3.541415 2.590372 0.000000 16 H 2.134807 1.089025 2.217833 4.220484 4.889858 17 H 3.387379 2.155263 1.098365 2.898996 4.208336 18 H 1.086968 2.146356 3.491925 4.537980 4.269213 19 H 2.167354 3.377235 4.009681 3.865995 2.457856 20 H 3.467030 2.512203 2.775392 4.506935 4.492318 21 H 3.971712 3.689105 3.440661 3.759517 2.638627 22 H 3.005451 2.129731 1.098513 2.281442 4.227386 23 H 3.845980 3.325764 2.204680 1.746308 2.502629 16 17 18 19 20 16 H 0.000000 17 H 2.506024 0.000000 18 H 2.458024 4.289648 0.000000 19 H 4.268335 4.921370 2.491070 0.000000 20 H 2.629862 2.333342 4.081027 4.836527 0.000000 21 H 4.475348 3.416556 4.829259 4.079822 2.692425 22 H 2.581036 1.746766 3.866034 4.545883 3.750575 23 H 4.214572 2.344634 4.924615 4.288321 3.447287 21 22 23 21 H 0.000000 22 H 4.491473 0.000000 23 H 2.342409 2.897388 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588540 0.006384 0.209381 2 6 0 -0.758282 0.685676 -0.897329 3 6 0 -0.753498 -0.697082 -0.881135 4 1 0 -3.496708 0.002368 -0.419267 5 1 0 -2.855577 0.018839 1.269932 6 8 0 -1.801342 -1.140517 -0.073488 7 8 0 -1.796407 1.147288 -0.093845 8 6 0 2.088906 0.770285 -0.709570 9 6 0 1.115121 1.367691 0.283914 10 6 0 0.819531 0.712631 1.463825 11 6 0 0.813448 -0.698841 1.470453 12 6 0 1.091539 -1.364415 0.289653 13 6 0 2.075364 -0.787785 -0.707675 14 1 0 3.097191 1.122666 -0.451219 15 1 0 0.976625 2.446213 0.228084 16 1 0 0.951072 -2.443537 0.247958 17 1 0 1.867997 -1.180079 -1.712419 18 1 0 0.370145 -1.233053 2.306873 19 1 0 0.379639 1.257972 2.295146 20 1 0 -0.458609 -1.355437 -1.687244 21 1 0 -0.442302 1.336908 -1.700243 22 1 0 3.077289 -1.158689 -0.452123 23 1 0 1.893694 1.164412 -1.715912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530802 0.9982378 0.9268958 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 649.0393326436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004244 -0.000634 -0.000385 Ang= -0.49 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=164757679. 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) = -500.490565729 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155615 -0.000342641 -0.000453252 2 6 -0.000556187 -0.000562131 0.000604605 3 6 0.001357139 0.000458540 -0.000163231 4 1 0.000047953 -0.000146158 0.000064438 5 1 -0.000153881 0.000151556 -0.000039928 6 8 -0.000848328 0.000215659 0.000080119 7 8 0.000223999 0.000108205 -0.000045837 8 6 -0.000297292 0.000162195 -0.000031362 9 6 0.000263878 -0.000228511 -0.000518160 10 6 0.000069914 0.000205517 0.000530204 11 6 0.000092311 -0.000034270 -0.000319834 12 6 -0.000264615 0.000152755 0.000385012 13 6 0.000267133 -0.000244532 -0.000127875 14 1 -0.000000199 0.000049924 -0.000025294 15 1 -0.000180830 -0.000057537 0.000118250 16 1 0.000149831 -0.000024006 -0.000075921 17 1 -0.000061810 -0.000038198 -0.000033796 18 1 0.000027259 0.000007256 0.000016657 19 1 0.000009575 0.000035182 -0.000017144 20 1 -0.000222170 0.000069087 0.000167274 21 1 0.000222412 0.000084777 -0.000165020 22 1 -0.000055228 -0.000091391 0.000091025 23 1 0.000064752 0.000068722 -0.000040929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357139 RMS 0.000293701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742970 RMS 0.000114432 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00069 0.00317 0.00442 0.00482 Eigenvalues --- 0.01346 0.01454 0.01499 0.01614 0.02302 Eigenvalues --- 0.02377 0.02531 0.02862 0.03207 0.03539 Eigenvalues --- 0.03624 0.04080 0.04362 0.04649 0.05187 Eigenvalues --- 0.05189 0.05476 0.07163 0.07200 0.07503 Eigenvalues --- 0.07530 0.07950 0.08525 0.09166 0.09464 Eigenvalues --- 0.09620 0.10229 0.10659 0.10972 0.11805 Eigenvalues --- 0.11868 0.12634 0.14568 0.18600 0.18978 Eigenvalues --- 0.23118 0.25515 0.25812 0.25894 0.28663 Eigenvalues --- 0.29197 0.29885 0.30414 0.31511 0.31912 Eigenvalues --- 0.31977 0.32771 0.33996 0.35270 0.35272 Eigenvalues --- 0.35975 0.36064 0.37825 0.38792 0.39238 Eigenvalues --- 0.41563 0.41603 0.43843 Eigenvectors required to have negative eigenvalues: R10 R7 D9 D13 D30 1 -0.56611 -0.56011 -0.17461 0.17220 0.15717 D18 R5 D69 D60 D12 1 -0.15344 0.12319 0.11734 -0.11698 -0.11270 RFO step: Lambda0=1.114907762D-07 Lambda=-4.08373093D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549652 RMS(Int)= 0.00003601 Iteration 2 RMS(Cart)= 0.00002707 RMS(Int)= 0.00002251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08726 0.00000 0.00000 -0.00004 -0.00004 2.08722 R2 2.06684 -0.00008 0.00000 -0.00024 -0.00024 2.06660 R3 2.68253 0.00019 0.00000 0.00193 0.00191 2.68445 R4 2.68653 -0.00025 0.00000 -0.00203 -0.00205 2.68447 R5 2.61323 0.00042 0.00000 0.00085 0.00087 2.61409 R6 2.62962 -0.00019 0.00000 0.00245 0.00246 2.63208 R7 4.37916 -0.00007 0.00000 -0.02936 -0.02937 4.34979 R8 2.04284 0.00000 0.00000 0.00067 0.00067 2.04352 R9 2.63676 -0.00074 0.00000 -0.00455 -0.00454 2.63222 R10 4.31762 -0.00004 0.00000 0.03014 0.03014 4.34775 R11 2.04423 -0.00002 0.00000 -0.00067 -0.00067 2.04355 R12 2.86102 0.00016 0.00000 0.00115 0.00116 2.86218 R13 2.94444 -0.00020 0.00000 -0.00081 -0.00079 2.94365 R14 2.07660 -0.00002 0.00000 -0.00032 -0.00032 2.07628 R15 2.07540 0.00002 0.00000 0.00015 0.00015 2.07555 R16 2.61074 0.00046 0.00000 0.00225 0.00225 2.61299 R17 2.05755 0.00003 0.00000 0.00022 0.00022 2.05777 R18 2.66735 -0.00003 0.00000 -0.00007 -0.00008 2.66727 R19 2.05450 -0.00003 0.00000 -0.00021 -0.00021 2.05429 R20 2.61480 -0.00014 0.00000 -0.00175 -0.00175 2.61305 R21 2.05407 0.00003 0.00000 0.00021 0.00021 2.05428 R22 2.86284 0.00010 0.00000 -0.00064 -0.00063 2.86221 R23 2.05796 0.00000 0.00000 -0.00019 -0.00019 2.05777 R24 2.07561 0.00001 0.00000 -0.00011 -0.00011 2.07550 R25 2.07589 0.00004 0.00000 0.00039 0.00039 2.07628 A1 1.92963 0.00003 0.00000 0.00026 0.00026 1.92989 A2 1.91730 0.00013 0.00000 0.00056 0.00056 1.91786 A3 1.91735 -0.00008 0.00000 0.00049 0.00049 1.91784 A4 1.91540 -0.00029 0.00000 -0.00304 -0.00303 1.91236 A5 1.91105 -0.00007 0.00000 0.00124 0.00124 1.91229 A6 1.87224 0.00029 0.00000 0.00050 0.00048 1.87272 A7 1.90448 -0.00004 0.00000 -0.00281 -0.00283 1.90165 A8 1.86035 0.00002 0.00000 0.00775 0.00775 1.86809 A9 2.22693 -0.00006 0.00000 -0.00565 -0.00577 2.22116 A10 1.78355 0.00002 0.00000 0.00247 0.00248 1.78603 A11 2.03430 0.00003 0.00000 -0.00180 -0.00190 2.03240 A12 1.53579 0.00010 0.00000 0.00922 0.00927 1.54506 A13 1.89859 0.00016 0.00000 0.00307 0.00304 1.90163 A14 1.87638 -0.00007 0.00000 -0.00777 -0.00777 1.86860 A15 2.21526 0.00001 0.00000 0.00566 0.00553 2.22079 A16 1.78954 -0.00017 0.00000 -0.00424 -0.00424 1.78530 A17 2.02933 -0.00004 0.00000 0.00307 0.00297 2.03230 A18 1.55476 -0.00002 0.00000 -0.00877 -0.00872 1.54603 A19 1.84941 -0.00022 0.00000 -0.00192 -0.00190 1.84751 A20 1.84691 -0.00021 0.00000 0.00059 0.00060 1.84751 A21 1.96946 -0.00004 0.00000 -0.00034 -0.00034 1.96912 A22 1.88531 0.00005 0.00000 0.00080 0.00080 1.88611 A23 1.92341 0.00003 0.00000 -0.00076 -0.00076 1.92265 A24 1.90535 -0.00003 0.00000 0.00029 0.00029 1.90564 A25 1.93737 -0.00001 0.00000 -0.00059 -0.00059 1.93679 A26 1.83738 0.00002 0.00000 0.00073 0.00073 1.83811 A27 1.64020 0.00005 0.00000 0.00306 0.00305 1.64326 A28 1.69394 -0.00006 0.00000 0.00468 0.00469 1.69863 A29 1.73408 0.00007 0.00000 0.00210 0.00211 1.73619 A30 2.10709 -0.00005 0.00000 -0.00076 -0.00078 2.10630 A31 2.02531 0.00002 0.00000 -0.00168 -0.00168 2.02363 A32 2.07859 0.00001 0.00000 -0.00154 -0.00157 2.07702 A33 2.07040 -0.00010 0.00000 -0.00141 -0.00141 2.06898 A34 2.09645 0.00006 0.00000 0.00019 0.00018 2.09663 A35 2.09008 0.00003 0.00000 0.00020 0.00019 2.09027 A36 2.06704 0.00011 0.00000 0.00177 0.00177 2.06881 A37 2.09074 -0.00005 0.00000 -0.00044 -0.00045 2.09029 A38 2.09697 -0.00005 0.00000 -0.00017 -0.00017 2.09680 A39 1.70571 -0.00001 0.00000 -0.00651 -0.00649 1.69922 A40 1.64677 0.00001 0.00000 -0.00248 -0.00249 1.64428 A41 1.73721 -0.00008 0.00000 -0.00136 -0.00136 1.73585 A42 2.10508 -0.00002 0.00000 0.00066 0.00063 2.10571 A43 2.07532 0.00000 0.00000 0.00173 0.00170 2.07701 A44 2.02164 0.00005 0.00000 0.00206 0.00206 2.02370 A45 1.96823 0.00014 0.00000 0.00091 0.00091 1.96914 A46 1.93658 -0.00007 0.00000 0.00011 0.00011 1.93669 A47 1.90708 -0.00010 0.00000 -0.00142 -0.00142 1.90567 A48 1.92161 0.00002 0.00000 0.00125 0.00124 1.92285 A49 1.88667 -0.00003 0.00000 -0.00089 -0.00089 1.88578 A50 1.83839 0.00004 0.00000 -0.00009 -0.00009 1.83829 D1 1.78902 -0.00002 0.00000 -0.00332 -0.00332 1.78570 D2 -2.36913 -0.00009 0.00000 -0.00461 -0.00461 -2.37374 D3 -0.29436 -0.00016 0.00000 -0.00452 -0.00451 -0.29887 D4 -1.78342 -0.00021 0.00000 -0.00201 -0.00201 -1.78543 D5 2.37750 -0.00015 0.00000 -0.00344 -0.00344 2.37406 D6 0.29993 0.00006 0.00000 -0.00077 -0.00078 0.29915 D7 0.00983 -0.00015 0.00000 -0.00937 -0.00937 0.00045 D8 -1.91601 0.00001 0.00000 -0.00217 -0.00216 -1.91817 D9 2.57863 0.00009 0.00000 0.01336 0.01342 2.59205 D10 1.92377 -0.00014 0.00000 -0.00409 -0.00410 1.91967 D11 -0.00206 0.00002 0.00000 0.00311 0.00311 0.00105 D12 -1.79061 0.00010 0.00000 0.01864 0.01869 -1.77192 D13 -2.60428 -0.00002 0.00000 0.01224 0.01218 -2.59210 D14 1.75307 0.00014 0.00000 0.01944 0.01939 1.77246 D15 -0.03548 0.00022 0.00000 0.03497 0.03497 -0.00051 D16 -0.19217 0.00007 0.00000 0.00614 0.00613 -0.18603 D17 -2.15713 0.00006 0.00000 -0.00266 -0.00266 -2.15979 D18 2.48726 -0.00007 0.00000 -0.01405 -0.01408 2.47318 D19 1.12886 -0.00005 0.00000 -0.00241 -0.00242 1.12644 D20 -0.99430 0.00001 0.00000 -0.00295 -0.00296 -0.99726 D21 -3.10838 -0.00001 0.00000 -0.00311 -0.00312 -3.11150 D22 3.12649 -0.00007 0.00000 -0.00158 -0.00158 3.12491 D23 1.00333 -0.00002 0.00000 -0.00212 -0.00212 1.00121 D24 -1.11075 -0.00003 0.00000 -0.00228 -0.00227 -1.11303 D25 -1.11902 -0.00002 0.00000 -0.00119 -0.00122 -1.12023 D26 3.04102 0.00004 0.00000 -0.00173 -0.00176 3.03925 D27 0.92693 0.00002 0.00000 -0.00189 -0.00192 0.92501 D28 0.17705 0.00014 0.00000 0.00826 0.00827 0.18532 D29 2.16060 0.00004 0.00000 -0.00128 -0.00129 2.15931 D30 -2.46025 -0.00008 0.00000 -0.01270 -0.01270 -2.47295 D31 0.99805 0.00005 0.00000 -0.00258 -0.00257 0.99548 D32 -1.12630 0.00007 0.00000 -0.00162 -0.00161 -1.12791 D33 3.11271 0.00002 0.00000 -0.00294 -0.00293 3.10978 D34 -1.00176 -0.00002 0.00000 -0.00110 -0.00110 -1.00286 D35 -3.12611 0.00000 0.00000 -0.00013 -0.00014 -3.12625 D36 1.11291 -0.00005 0.00000 -0.00145 -0.00146 1.11145 D37 -3.03925 0.00004 0.00000 -0.00174 -0.00172 -3.04097 D38 1.11959 0.00006 0.00000 -0.00078 -0.00076 1.11883 D39 -0.92458 0.00001 0.00000 -0.00210 -0.00208 -0.92666 D40 -1.20643 0.00003 0.00000 -0.00853 -0.00854 -1.21497 D41 0.54999 -0.00002 0.00000 -0.00126 -0.00127 0.54872 D42 -2.99426 -0.00008 0.00000 -0.01218 -0.01218 -3.00644 D43 2.96881 0.00007 0.00000 -0.00923 -0.00924 2.95957 D44 -1.55796 0.00001 0.00000 -0.00196 -0.00196 -1.55992 D45 1.18098 -0.00004 0.00000 -0.01288 -0.01288 1.16810 D46 0.97017 0.00000 0.00000 -0.01014 -0.01014 0.96003 D47 2.72659 -0.00005 0.00000 -0.00287 -0.00287 2.72372 D48 -0.81765 -0.00011 0.00000 -0.01379 -0.01379 -0.83144 D49 -0.00130 -0.00003 0.00000 0.00390 0.00390 0.00261 D50 2.16375 0.00004 0.00000 0.00630 0.00630 2.17006 D51 -2.09990 0.00000 0.00000 0.00541 0.00541 -2.09448 D52 2.09518 -0.00002 0.00000 0.00489 0.00489 2.10007 D53 -2.02295 0.00005 0.00000 0.00729 0.00729 -2.01566 D54 -0.00342 0.00001 0.00000 0.00640 0.00640 0.00299 D55 -2.17026 -0.00003 0.00000 0.00561 0.00561 -2.16465 D56 -0.00521 0.00005 0.00000 0.00801 0.00801 0.00281 D57 2.01433 0.00000 0.00000 0.00712 0.00712 2.02145 D58 1.15202 0.00001 0.00000 -0.00019 -0.00020 1.15183 D59 -1.74485 0.00001 0.00000 0.00448 0.00448 -1.74037 D60 -0.57426 0.00001 0.00000 -0.00656 -0.00656 -0.58081 D61 2.81205 0.00001 0.00000 -0.00189 -0.00188 2.81017 D62 2.98203 0.00006 0.00000 0.00471 0.00471 2.98674 D63 0.08516 0.00006 0.00000 0.00938 0.00938 0.09454 D64 -0.01082 0.00004 0.00000 0.01116 0.01116 0.00034 D65 -2.89897 -0.00001 0.00000 0.00611 0.00611 -2.89285 D66 2.88697 0.00004 0.00000 0.00650 0.00650 2.89347 D67 -0.00118 -0.00001 0.00000 0.00146 0.00146 0.00028 D68 -1.15115 -0.00010 0.00000 -0.00126 -0.00126 -1.15241 D69 0.58978 -0.00010 0.00000 -0.00810 -0.00810 0.58168 D70 -2.99109 0.00000 0.00000 0.00381 0.00381 -2.98727 D71 1.73606 -0.00005 0.00000 0.00376 0.00377 1.73983 D72 -2.80619 -0.00005 0.00000 -0.00307 -0.00308 -2.80927 D73 -0.10388 0.00005 0.00000 0.00883 0.00884 -0.09504 D74 1.22104 0.00004 0.00000 -0.00891 -0.00891 1.21213 D75 -0.95224 0.00001 0.00000 -0.01067 -0.01067 -0.96290 D76 -2.95186 -0.00003 0.00000 -0.01073 -0.01072 -2.96259 D77 -0.55293 0.00005 0.00000 0.00016 0.00016 -0.55277 D78 -2.72620 0.00003 0.00000 -0.00160 -0.00160 -2.72780 D79 1.55736 -0.00002 0.00000 -0.00165 -0.00165 1.55570 D80 3.01510 -0.00003 0.00000 -0.01134 -0.01134 3.00376 D81 0.84183 -0.00005 0.00000 -0.01309 -0.01310 0.82873 D82 -1.15780 -0.00010 0.00000 -0.01315 -0.01315 -1.17095 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.020896 0.001800 NO RMS Displacement 0.005496 0.001200 NO Predicted change in Energy=-2.052713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579187 0.000623 0.173438 2 6 0 0.716886 -0.692153 -0.871063 3 6 0 0.716386 0.691166 -0.871755 4 1 0 3.468874 0.000323 -0.481081 5 1 0 2.876336 0.001361 1.225890 6 8 0 1.781155 1.144407 -0.096484 7 8 0 1.781570 -1.143841 -0.094902 8 6 0 -2.115217 -0.778549 -0.608633 9 6 0 -1.108556 -1.366480 0.358316 10 6 0 -0.786117 -0.705904 1.529480 11 6 0 -0.785147 0.705554 1.529382 12 6 0 -1.107110 1.366218 0.358098 13 6 0 -2.115829 0.779163 -0.607263 14 1 0 -3.112801 -1.140256 -0.323711 15 1 0 -0.971430 -2.445457 0.305765 16 1 0 -0.969040 2.445063 0.305348 17 1 0 -1.946110 1.173072 -1.618358 18 1 0 -0.318324 1.244961 2.349661 19 1 0 -0.320259 -1.245825 2.349976 20 1 0 0.387743 1.345091 -1.667875 21 1 0 0.388411 -1.347424 -1.666119 22 1 0 -3.112831 1.139608 -0.318730 23 1 0 -1.942354 -1.170656 -1.619926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244791 0.000000 3 C 2.244840 1.383319 0.000000 4 H 1.104509 2.864446 2.864626 0.000000 5 H 1.093597 3.088916 3.088905 1.806891 0.000000 6 O 1.420548 2.259556 1.392913 2.074907 2.062681 7 O 1.420562 1.392839 2.259506 2.074908 2.062642 8 C 4.822465 2.845547 3.201136 5.639591 5.374881 9 C 3.937334 2.301810 3.012872 4.850321 4.301517 10 C 3.696390 2.832280 3.158362 4.758788 3.742453 11 C 3.695166 3.157819 2.832008 4.757732 3.740917 12 C 3.935446 3.012422 2.300733 4.848662 4.299272 13 C 4.822737 3.202910 2.845899 5.640162 5.374676 14 H 5.826447 3.894469 4.279852 6.681627 6.290813 15 H 4.313664 2.703592 3.751491 5.130037 4.651759 16 H 4.310754 3.750788 2.702293 5.127407 4.648225 17 H 5.006344 3.336025 2.806873 5.656041 5.720022 18 H 3.831436 3.898350 3.428533 4.889285 3.607667 19 H 3.833763 3.428894 3.899503 4.891350 3.610716 20 H 3.162350 2.212150 1.081403 3.565144 4.046306 21 H 3.162388 1.081383 2.212336 3.565107 4.046321 22 H 5.825683 4.281023 3.894848 6.681555 6.289005 23 H 5.003237 2.803804 3.330922 5.652394 5.717698 6 7 8 9 10 6 O 0.000000 7 O 2.288249 0.000000 8 C 4.375132 3.947443 0.000000 9 C 3.855105 2.933906 1.514602 0.000000 10 C 3.557850 3.069759 2.518593 1.382733 0.000000 11 C 3.069518 3.556205 2.922799 2.401939 1.411458 12 C 2.932221 3.853579 2.559468 2.732698 2.401845 13 C 3.947250 4.376091 1.557713 2.559438 2.922195 14 H 5.405750 4.899718 1.098721 2.129163 3.006066 15 H 4.541548 3.071441 2.218773 1.088925 2.134916 16 H 3.068672 4.539415 3.541294 3.814464 3.385343 17 H 4.026094 4.645923 2.203852 3.325366 3.845128 18 H 3.225144 4.011461 4.009355 3.377802 2.167349 19 H 4.014265 3.225758 3.491932 2.145386 1.087085 20 H 2.109773 3.257573 3.449152 3.700943 3.975878 21 H 3.257716 2.109754 2.776697 2.517858 3.464522 22 H 4.899033 5.405497 2.181423 3.279632 3.497912 23 H 4.641650 4.024180 1.098336 2.155692 3.386980 11 12 13 14 15 11 C 0.000000 12 C 1.382767 0.000000 13 C 2.518210 1.514618 0.000000 14 H 3.501277 3.281779 2.181405 0.000000 15 H 3.385382 3.814448 3.541390 2.585587 0.000000 16 H 2.134940 1.088923 2.218830 4.224446 4.890521 17 H 3.387429 2.155830 1.098308 2.896336 4.212600 18 H 1.087080 2.145510 3.491617 4.543708 4.268870 19 H 2.167343 3.377793 4.008729 3.867562 2.458036 20 H 3.465131 2.517856 2.777237 4.498615 4.484514 21 H 3.975321 3.701065 3.451777 3.755457 2.634990 22 H 3.003670 2.128935 1.098720 2.279870 4.222356 23 H 3.844142 3.323544 2.203946 1.746723 2.505214 16 17 18 19 20 16 H 0.000000 17 H 2.504651 0.000000 18 H 2.458229 4.289526 0.000000 19 H 4.268967 4.923630 2.490787 0.000000 20 H 2.635225 2.340708 4.080338 4.832934 0.000000 21 H 4.484675 3.435865 4.831814 4.079406 2.692516 22 H 2.586412 1.746823 3.865317 4.539906 3.757185 23 H 4.210398 2.343732 4.922429 4.289168 3.429379 21 22 23 21 H 0.000000 22 H 4.501053 0.000000 23 H 2.337915 2.898353 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587702 -0.000075 0.208522 2 6 0 -0.756188 0.691837 -0.889613 3 6 0 -0.755929 -0.691482 -0.889599 4 1 0 -3.495895 0.000042 -0.420067 5 1 0 -2.854376 -0.000219 1.269107 6 8 0 -1.797969 -1.144138 -0.083708 7 8 0 -1.797973 1.144111 -0.083304 8 6 0 2.082319 0.777876 -0.709014 9 6 0 1.104057 1.366480 0.286259 10 6 0 0.815423 0.706564 1.466578 11 6 0 0.814225 -0.704893 1.467243 12 6 0 1.102170 -1.366217 0.287504 13 6 0 2.082722 -0.779835 -0.706851 14 1 0 3.087762 1.139556 -0.453168 15 1 0 0.965644 2.445454 0.237123 16 1 0 0.962464 -2.445065 0.239320 17 1 0 1.883852 -1.174236 -1.712425 18 1 0 0.371167 -1.243796 2.300925 19 1 0 0.373507 1.246990 2.299888 20 1 0 -0.450486 -1.345874 -1.694526 21 1 0 -0.450675 1.346641 -1.694152 22 1 0 3.087573 -1.140306 -0.447003 23 1 0 1.880425 1.169492 -1.715104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531652 0.9987029 0.9271754 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 649.0956986066 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002509 0.000158 -0.001401 Ang= -0.33 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=164757679. 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) = -500.490586355 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001697 0.000007738 -0.000047287 2 6 0.000058886 -0.000044738 -0.000000557 3 6 0.000040718 0.000040458 -0.000013210 4 1 0.000007906 -0.000001102 0.000004604 5 1 -0.000016902 0.000001342 0.000002277 6 8 -0.000050968 -0.000010890 0.000033051 7 8 -0.000076596 0.000002645 0.000029607 8 6 -0.000003260 0.000018518 -0.000011577 9 6 0.000006814 -0.000027071 0.000000005 10 6 0.000011329 0.000007678 0.000008814 11 6 0.000012982 -0.000009463 0.000004678 12 6 -0.000008765 0.000032330 0.000012144 13 6 0.000012133 -0.000024449 -0.000017307 14 1 -0.000000172 0.000004758 0.000005961 15 1 -0.000008666 -0.000003900 0.000010259 16 1 -0.000005175 0.000002767 0.000008229 17 1 0.000005244 -0.000007072 -0.000005739 18 1 0.000010283 -0.000003190 -0.000004634 19 1 0.000008982 0.000003877 -0.000004472 20 1 -0.000004331 -0.000004251 -0.000000285 21 1 0.000001323 0.000010567 -0.000007123 22 1 -0.000002923 -0.000006199 -0.000002666 23 1 -0.000000539 0.000009646 -0.000004769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076596 RMS 0.000019924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059615 RMS 0.000011455 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00064 0.00193 0.00323 0.00497 Eigenvalues --- 0.01346 0.01457 0.01497 0.01614 0.02305 Eigenvalues --- 0.02378 0.02531 0.02865 0.03199 0.03532 Eigenvalues --- 0.03622 0.04080 0.04362 0.04647 0.05180 Eigenvalues --- 0.05189 0.05476 0.07038 0.07200 0.07499 Eigenvalues --- 0.07504 0.07953 0.08525 0.09137 0.09463 Eigenvalues --- 0.09604 0.10236 0.10657 0.10971 0.11806 Eigenvalues --- 0.11868 0.12633 0.14568 0.18600 0.18970 Eigenvalues --- 0.23114 0.25497 0.25809 0.25893 0.28662 Eigenvalues --- 0.29185 0.29885 0.30414 0.31511 0.31909 Eigenvalues --- 0.31942 0.32775 0.34003 0.35270 0.35273 Eigenvalues --- 0.35975 0.36064 0.37916 0.38792 0.39279 Eigenvalues --- 0.41559 0.41599 0.43844 Eigenvectors required to have negative eigenvalues: R10 R7 D9 D13 D30 1 -0.56643 -0.56031 -0.17432 0.17282 0.15394 D18 R5 D69 D60 D12 1 -0.15256 0.12263 0.11713 -0.11649 -0.11356 RFO step: Lambda0=2.361436567D-10 Lambda=-4.30593113D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114376 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08722 0.00000 0.00000 0.00005 0.00005 2.08727 R2 2.06660 0.00000 0.00000 -0.00009 -0.00009 2.06650 R3 2.68445 -0.00001 0.00000 -0.00014 -0.00014 2.68430 R4 2.68447 0.00001 0.00000 0.00000 0.00000 2.68447 R5 2.61409 0.00002 0.00000 0.00018 0.00018 2.61428 R6 2.63208 -0.00006 0.00000 -0.00002 -0.00002 2.63206 R7 4.34979 -0.00001 0.00000 -0.00131 -0.00131 4.34848 R8 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R9 2.63222 -0.00004 0.00000 -0.00007 -0.00007 2.63216 R10 4.34775 -0.00001 0.00000 0.00070 0.00070 4.34845 R11 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R12 2.86218 0.00001 0.00000 0.00003 0.00003 2.86222 R13 2.94365 -0.00001 0.00000 -0.00006 -0.00006 2.94359 R14 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R15 2.07555 0.00000 0.00000 -0.00003 -0.00003 2.07553 R16 2.61299 0.00001 0.00000 0.00006 0.00006 2.61305 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.66727 0.00000 0.00000 -0.00001 -0.00001 2.66726 R19 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R20 2.61305 0.00001 0.00000 -0.00001 -0.00001 2.61304 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.86221 0.00002 0.00000 0.00001 0.00001 2.86222 R23 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R24 2.07550 0.00000 0.00000 0.00002 0.00002 2.07553 R25 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 A1 1.92989 0.00000 0.00000 0.00026 0.00026 1.93015 A2 1.91786 0.00001 0.00000 0.00011 0.00011 1.91796 A3 1.91784 0.00001 0.00000 0.00009 0.00009 1.91793 A4 1.91236 -0.00002 0.00000 -0.00015 -0.00015 1.91221 A5 1.91229 -0.00002 0.00000 -0.00016 -0.00016 1.91213 A6 1.87272 0.00001 0.00000 -0.00016 -0.00016 1.87256 A7 1.90165 0.00001 0.00000 -0.00009 -0.00009 1.90155 A8 1.86809 0.00000 0.00000 0.00025 0.00025 1.86834 A9 2.22116 -0.00001 0.00000 -0.00027 -0.00027 2.22089 A10 1.78603 -0.00004 0.00000 -0.00098 -0.00098 1.78506 A11 2.03240 0.00001 0.00000 0.00026 0.00026 2.03266 A12 1.54506 0.00002 0.00000 0.00081 0.00081 1.54587 A13 1.90163 0.00001 0.00000 -0.00012 -0.00012 1.90152 A14 1.86860 0.00000 0.00000 -0.00021 -0.00021 1.86839 A15 2.22079 -0.00001 0.00000 0.00018 0.00018 2.22097 A16 1.78530 -0.00003 0.00000 -0.00036 -0.00036 1.78494 A17 2.03230 0.00001 0.00000 0.00036 0.00036 2.03267 A18 1.54603 0.00001 0.00000 -0.00020 -0.00020 1.54583 A19 1.84751 -0.00002 0.00000 -0.00043 -0.00043 1.84708 A20 1.84751 -0.00002 0.00000 -0.00047 -0.00047 1.84704 A21 1.96912 0.00000 0.00000 0.00005 0.00005 1.96917 A22 1.88611 0.00000 0.00000 -0.00016 -0.00016 1.88595 A23 1.92265 0.00000 0.00000 0.00010 0.00010 1.92276 A24 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A25 1.93679 -0.00001 0.00000 -0.00010 -0.00009 1.93669 A26 1.83811 0.00000 0.00000 0.00012 0.00012 1.83823 A27 1.64326 0.00000 0.00000 0.00065 0.00065 1.64391 A28 1.69863 -0.00001 0.00000 -0.00005 -0.00005 1.69858 A29 1.73619 0.00001 0.00000 0.00000 0.00000 1.73619 A30 2.10630 0.00000 0.00000 -0.00024 -0.00024 2.10606 A31 2.02363 0.00000 0.00000 0.00002 0.00002 2.02365 A32 2.07702 0.00000 0.00000 -0.00003 -0.00003 2.07699 A33 2.06898 0.00000 0.00000 -0.00006 -0.00006 2.06892 A34 2.09663 0.00000 0.00000 0.00005 0.00005 2.09668 A35 2.09027 0.00000 0.00000 -0.00005 -0.00005 2.09022 A36 2.06881 0.00000 0.00000 0.00012 0.00012 2.06893 A37 2.09029 0.00000 0.00000 -0.00005 -0.00005 2.09024 A38 2.09680 0.00000 0.00000 -0.00011 -0.00011 2.09668 A39 1.69922 -0.00001 0.00000 -0.00058 -0.00058 1.69863 A40 1.64428 0.00000 0.00000 -0.00045 -0.00045 1.64383 A41 1.73585 0.00000 0.00000 0.00025 0.00025 1.73610 A42 2.10571 0.00000 0.00000 0.00035 0.00035 2.10606 A43 2.07701 0.00000 0.00000 0.00000 0.00000 2.07702 A44 2.02370 0.00001 0.00000 -0.00002 -0.00002 2.02367 A45 1.96914 0.00000 0.00000 0.00003 0.00003 1.96917 A46 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A47 1.90567 -0.00001 0.00000 -0.00003 -0.00003 1.90563 A48 1.92285 0.00000 0.00000 -0.00012 -0.00012 1.92273 A49 1.88578 0.00000 0.00000 0.00019 0.00019 1.88597 A50 1.83829 0.00000 0.00000 -0.00006 -0.00006 1.83823 D1 1.78570 0.00001 0.00000 -0.00353 -0.00353 1.78217 D2 -2.37374 0.00001 0.00000 -0.00324 -0.00324 -2.37697 D3 -0.29887 -0.00002 0.00000 -0.00361 -0.00361 -0.30248 D4 -1.78543 -0.00001 0.00000 0.00333 0.00333 -1.78210 D5 2.37406 -0.00001 0.00000 0.00306 0.00305 2.37711 D6 0.29915 0.00002 0.00000 0.00342 0.00342 0.30257 D7 0.00045 0.00000 0.00000 -0.00031 -0.00031 0.00015 D8 -1.91817 0.00004 0.00000 0.00026 0.00026 -1.91791 D9 2.59205 0.00002 0.00000 0.00063 0.00063 2.59267 D10 1.91967 -0.00003 0.00000 -0.00135 -0.00135 1.91832 D11 0.00105 0.00000 0.00000 -0.00078 -0.00078 0.00027 D12 -1.77192 -0.00001 0.00000 -0.00042 -0.00042 -1.77234 D13 -2.59210 -0.00002 0.00000 -0.00019 -0.00019 -2.59229 D14 1.77246 0.00002 0.00000 0.00038 0.00038 1.77284 D15 -0.00051 0.00000 0.00000 0.00075 0.00075 0.00024 D16 -0.18603 -0.00001 0.00000 -0.00191 -0.00191 -0.18794 D17 -2.15979 0.00000 0.00000 -0.00169 -0.00169 -2.16148 D18 2.47318 0.00000 0.00000 -0.00219 -0.00219 2.47100 D19 1.12644 -0.00001 0.00000 0.00042 0.00042 1.12686 D20 -0.99726 0.00000 0.00000 0.00055 0.00055 -0.99671 D21 -3.11150 0.00000 0.00000 0.00059 0.00059 -3.11091 D22 3.12491 -0.00001 0.00000 -0.00002 -0.00002 3.12489 D23 1.00121 -0.00001 0.00000 0.00011 0.00011 1.00132 D24 -1.11303 0.00000 0.00000 0.00016 0.00016 -1.11287 D25 -1.12023 0.00000 0.00000 0.00036 0.00036 -1.11988 D26 3.03925 0.00000 0.00000 0.00048 0.00048 3.03974 D27 0.92501 0.00001 0.00000 0.00053 0.00053 0.92554 D28 0.18532 0.00001 0.00000 0.00240 0.00240 0.18772 D29 2.15931 0.00000 0.00000 0.00195 0.00195 2.16126 D30 -2.47295 -0.00001 0.00000 0.00163 0.00163 -2.47132 D31 0.99548 0.00000 0.00000 0.00076 0.00076 0.99623 D32 -1.12791 0.00001 0.00000 0.00058 0.00058 -1.12733 D33 3.10978 0.00000 0.00000 0.00067 0.00067 3.11045 D34 -1.00286 0.00001 0.00000 0.00113 0.00113 -1.00173 D35 -3.12625 0.00001 0.00000 0.00095 0.00095 -3.12530 D36 1.11145 0.00001 0.00000 0.00103 0.00103 1.11248 D37 -3.04097 0.00000 0.00000 0.00083 0.00083 -3.04014 D38 1.11883 0.00001 0.00000 0.00065 0.00065 1.11948 D39 -0.92666 0.00000 0.00000 0.00074 0.00074 -0.92592 D40 -1.21497 0.00001 0.00000 0.00145 0.00145 -1.21352 D41 0.54872 -0.00001 0.00000 0.00175 0.00175 0.55047 D42 -3.00644 0.00000 0.00000 0.00110 0.00110 -3.00534 D43 2.95957 0.00001 0.00000 0.00155 0.00155 2.96112 D44 -1.55992 -0.00001 0.00000 0.00185 0.00185 -1.55807 D45 1.16810 0.00000 0.00000 0.00120 0.00120 1.16930 D46 0.96003 0.00000 0.00000 0.00144 0.00144 0.96147 D47 2.72372 -0.00001 0.00000 0.00174 0.00174 2.72546 D48 -0.83144 -0.00001 0.00000 0.00109 0.00109 -0.83035 D49 0.00261 0.00000 0.00000 -0.00251 -0.00251 0.00010 D50 2.17006 0.00000 0.00000 -0.00265 -0.00265 2.16741 D51 -2.09448 0.00000 0.00000 -0.00274 -0.00274 -2.09723 D52 2.10007 0.00000 0.00000 -0.00269 -0.00269 2.09738 D53 -2.01566 0.00000 0.00000 -0.00283 -0.00283 -2.01849 D54 0.00299 0.00000 0.00000 -0.00293 -0.00293 0.00006 D55 -2.16465 -0.00001 0.00000 -0.00261 -0.00261 -2.16726 D56 0.00281 0.00000 0.00000 -0.00275 -0.00275 0.00006 D57 2.02145 0.00000 0.00000 -0.00284 -0.00284 2.01861 D58 1.15183 0.00001 0.00000 0.00043 0.00043 1.15226 D59 -1.74037 0.00001 0.00000 0.00072 0.00072 -1.73966 D60 -0.58081 0.00001 0.00000 -0.00026 -0.00026 -0.58107 D61 2.81017 0.00001 0.00000 0.00003 0.00003 2.81020 D62 2.98674 0.00001 0.00000 0.00040 0.00040 2.98714 D63 0.09454 0.00000 0.00000 0.00068 0.00068 0.09522 D64 0.00034 0.00000 0.00000 -0.00022 -0.00022 0.00012 D65 -2.89285 0.00000 0.00000 0.00001 0.00001 -2.89284 D66 2.89347 0.00000 0.00000 -0.00049 -0.00049 2.89298 D67 0.00028 0.00000 0.00000 -0.00026 -0.00026 0.00002 D68 -1.15241 -0.00001 0.00000 0.00008 0.00008 -1.15232 D69 0.58168 -0.00001 0.00000 -0.00073 -0.00073 0.58095 D70 -2.98727 0.00000 0.00000 0.00014 0.00014 -2.98714 D71 1.73983 -0.00001 0.00000 -0.00014 -0.00014 1.73969 D72 -2.80927 -0.00001 0.00000 -0.00096 -0.00096 -2.81023 D73 -0.09504 0.00000 0.00000 -0.00009 -0.00009 -0.09513 D74 1.21213 0.00000 0.00000 0.00130 0.00130 1.21343 D75 -0.96290 0.00000 0.00000 0.00137 0.00137 -0.96153 D76 -2.96259 -0.00001 0.00000 0.00140 0.00140 -2.96118 D77 -0.55277 0.00001 0.00000 0.00219 0.00219 -0.55057 D78 -2.72780 0.00001 0.00000 0.00227 0.00227 -2.72553 D79 1.55570 0.00001 0.00000 0.00230 0.00230 1.55800 D80 3.00376 0.00001 0.00000 0.00135 0.00135 3.00511 D81 0.82873 0.00000 0.00000 0.00142 0.00142 0.83015 D82 -1.17095 0.00000 0.00000 0.00145 0.00145 -1.16950 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005160 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-2.152164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579153 0.000161 0.173269 2 6 0 0.716760 -0.691782 -0.870740 3 6 0 0.716658 0.691635 -0.870872 4 1 0 3.467304 0.000060 -0.483380 5 1 0 2.878519 0.000278 1.225042 6 8 0 1.780591 1.144090 -0.094060 7 8 0 1.780595 -1.143962 -0.093723 8 6 0 -2.115539 -0.778745 -0.608238 9 6 0 -1.108080 -1.366423 0.358061 10 6 0 -0.785803 -0.705865 1.529319 11 6 0 -0.785646 0.705589 1.529398 12 6 0 -1.107913 1.366354 0.358259 13 6 0 -2.115497 0.778935 -0.608070 14 1 0 -3.112921 -1.139796 -0.321765 15 1 0 -0.970701 -2.445367 0.305446 16 1 0 -0.970308 2.445272 0.305727 17 1 0 -1.944036 1.171989 -1.619217 18 1 0 -0.318970 1.245113 2.349682 19 1 0 -0.319260 -1.245569 2.349559 20 1 0 0.388514 1.346131 -1.666727 21 1 0 0.388881 -1.346415 -1.666597 22 1 0 -3.112840 1.139988 -0.321460 23 1 0 -1.944039 -1.171603 -1.619456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244381 0.000000 3 C 2.244383 1.383417 0.000000 4 H 1.104536 2.862549 2.862600 0.000000 5 H 1.093547 3.089409 3.089412 1.807034 0.000000 6 O 1.420473 2.259512 1.392876 2.074941 2.062470 7 O 1.420562 1.392827 2.259500 2.074996 2.062489 8 C 4.822611 2.845767 3.201927 5.638286 5.376654 9 C 3.936672 2.301116 3.012566 4.848654 4.302615 10 C 3.695980 2.831639 3.157739 4.757962 3.744125 11 C 3.695753 3.157615 2.831680 4.757797 3.743821 12 C 3.936389 3.012606 2.301102 4.848477 4.302222 13 C 4.822522 3.202138 2.845662 5.638250 5.376504 14 H 5.826171 3.894683 4.280344 6.680177 6.292037 15 H 4.312718 2.702961 3.751225 5.128182 4.652239 16 H 4.312168 3.751184 2.702866 5.127783 4.651516 17 H 5.004541 3.333722 2.805362 5.652093 5.720118 18 H 3.832206 3.898130 3.427950 4.890018 3.610867 19 H 3.832607 3.427878 3.898341 4.890317 3.611435 20 H 3.161664 2.212335 1.081401 3.562467 4.046451 21 H 3.161592 1.081405 2.212299 3.562259 4.046412 22 H 5.826041 4.280529 3.894603 6.680117 6.291819 23 H 5.004614 2.805469 3.333368 5.652088 5.720274 6 7 8 9 10 6 O 0.000000 7 O 2.288052 0.000000 8 C 4.375100 3.946894 0.000000 9 C 3.853766 2.932242 1.514620 0.000000 10 C 3.555850 3.067995 2.518464 1.382767 0.000000 11 C 3.068138 3.555412 2.922559 2.401922 1.411453 12 C 2.932140 3.853498 2.559468 2.732777 2.401921 13 C 3.946777 4.375114 1.557680 2.559465 2.922525 14 H 5.405039 4.898829 1.098725 2.129063 3.005044 15 H 4.540200 3.069628 2.218807 1.088927 2.134929 16 H 3.069259 4.539783 3.541352 3.814543 3.385393 17 H 4.024889 4.643667 2.203827 3.324453 3.844622 18 H 3.223389 4.010745 4.009109 3.377776 2.167312 19 H 4.011374 3.223250 3.491863 2.145439 1.087077 20 H 2.109971 3.257728 3.450475 3.701014 3.975476 21 H 3.257660 2.109926 2.777498 2.518042 3.464688 22 H 4.898714 5.404998 2.181373 3.280687 3.499666 23 H 4.643504 4.025112 1.098322 2.155772 3.387212 11 12 13 14 15 11 C 0.000000 12 C 1.382763 0.000000 13 C 2.518462 1.514621 0.000000 14 H 3.499780 3.280744 2.181366 0.000000 15 H 3.385384 3.814555 3.541355 2.585927 0.000000 16 H 2.134940 1.088926 2.218820 4.223417 4.890639 17 H 3.387208 2.155758 1.098321 2.897245 4.211529 18 H 1.087078 2.145437 3.491866 4.542090 4.268875 19 H 2.167301 3.377779 4.009071 3.866743 2.458107 20 H 3.464702 2.517989 2.777145 4.499867 4.484683 21 H 3.975502 3.701290 3.451015 3.756846 2.635358 22 H 3.005031 2.129083 1.098725 2.279784 4.223333 23 H 3.844607 3.324408 2.203837 1.746798 2.505017 16 17 18 19 20 16 H 0.000000 17 H 2.504957 0.000000 18 H 2.458125 4.289330 0.000000 19 H 4.268890 4.922974 2.490681 0.000000 20 H 2.635353 2.339524 4.079496 4.832019 0.000000 21 H 4.484903 3.433236 4.831932 4.079356 2.692546 22 H 2.586035 1.746797 3.866751 4.541950 3.756557 23 H 4.211445 2.343592 4.922949 4.289342 3.432494 21 22 23 21 H 0.000000 22 H 4.500405 0.000000 23 H 2.339935 2.897299 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587909 -0.000018 0.207136 2 6 0 -0.755994 0.691677 -0.889628 3 6 0 -0.755953 -0.691740 -0.889547 4 1 0 -3.494411 0.000021 -0.423937 5 1 0 -2.857181 0.000040 1.267012 6 8 0 -1.797336 -1.144026 -0.082662 7 8 0 -1.797236 1.144026 -0.082681 8 6 0 2.082639 0.778552 -0.707955 9 6 0 1.103149 1.366426 0.286568 10 6 0 0.814351 0.706063 1.466637 11 6 0 0.814139 -0.705390 1.466941 12 6 0 1.102875 -1.366351 0.287197 13 6 0 2.082538 -0.779128 -0.707543 14 1 0 3.087795 1.139602 -0.450076 15 1 0 0.964370 2.445368 0.237721 16 1 0 0.963785 -2.445271 0.238776 17 1 0 1.882317 -1.172331 -1.713332 18 1 0 0.371005 -1.244766 2.300275 19 1 0 0.371394 1.245915 2.299755 20 1 0 -0.450647 -1.346373 -1.694327 21 1 0 -0.450900 1.346173 -1.694607 22 1 0 3.087628 -1.140182 -0.449414 23 1 0 1.882409 1.171261 -1.713937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534411 0.9989333 0.9273246 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 649.1330951800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 0.000079 -0.000058 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586514 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005526 -0.000029438 0.000014798 2 6 -0.000023377 0.000021663 -0.000028954 3 6 0.000002421 -0.000018027 -0.000005426 4 1 0.000000091 -0.000001025 0.000006022 5 1 0.000006698 0.000001708 0.000007626 6 8 -0.000012861 0.000011155 0.000001752 7 8 0.000025920 0.000017449 0.000013073 8 6 -0.000001757 0.000008898 -0.000003524 9 6 -0.000003191 -0.000007430 0.000009260 10 6 0.000012970 0.000004198 -0.000007903 11 6 0.000004054 -0.000003113 -0.000005822 12 6 0.000001290 0.000004366 -0.000000485 13 6 -0.000003265 -0.000007015 -0.000003763 14 1 0.000000749 0.000001817 -0.000002034 15 1 -0.000001019 -0.000000683 0.000004898 16 1 -0.000002900 0.000000620 0.000006964 17 1 0.000000482 -0.000002409 -0.000001620 18 1 -0.000002075 -0.000001112 0.000000125 19 1 -0.000001164 -0.000000053 -0.000000185 20 1 0.000004704 -0.000003562 -0.000003753 21 1 -0.000006042 0.000001648 0.000000832 22 1 0.000000892 -0.000002074 -0.000000689 23 1 0.000002907 0.000002420 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029438 RMS 0.000009152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024900 RMS 0.000004997 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00059 0.00240 0.00333 0.00492 Eigenvalues --- 0.01346 0.01459 0.01496 0.01615 0.02311 Eigenvalues --- 0.02378 0.02531 0.02858 0.03197 0.03530 Eigenvalues --- 0.03621 0.04080 0.04362 0.04646 0.05162 Eigenvalues --- 0.05189 0.05472 0.06781 0.07198 0.07472 Eigenvalues --- 0.07503 0.07955 0.08525 0.09094 0.09460 Eigenvalues --- 0.09581 0.10279 0.10656 0.10971 0.11807 Eigenvalues --- 0.11868 0.12631 0.14568 0.18599 0.18950 Eigenvalues --- 0.23107 0.25486 0.25808 0.25893 0.28662 Eigenvalues --- 0.29172 0.29884 0.30414 0.31511 0.31888 Eigenvalues --- 0.31922 0.32784 0.34007 0.35270 0.35273 Eigenvalues --- 0.35975 0.36064 0.37970 0.38792 0.39309 Eigenvalues --- 0.41551 0.41587 0.43841 Eigenvectors required to have negative eigenvalues: R10 R7 D9 D13 D30 1 0.56590 0.55995 0.17552 -0.17408 -0.15255 D18 R5 D69 D60 D12 1 0.15131 -0.12235 -0.11678 0.11606 0.11423 RFO step: Lambda0=4.645577152D-10 Lambda=-4.94450471D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030795 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 R2 2.06650 0.00001 0.00000 0.00003 0.00003 2.06654 R3 2.68430 0.00002 0.00000 0.00012 0.00012 2.68442 R4 2.68447 -0.00002 0.00000 -0.00013 -0.00013 2.68434 R5 2.61428 -0.00002 0.00000 -0.00004 -0.00004 2.61423 R6 2.63206 0.00002 0.00000 0.00011 0.00011 2.63217 R7 4.34848 0.00000 0.00000 -0.00009 -0.00009 4.34839 R8 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R9 2.63216 0.00001 0.00000 -0.00003 -0.00003 2.63213 R10 4.34845 0.00000 0.00000 -0.00004 -0.00004 4.34841 R11 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R12 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R13 2.94359 -0.00001 0.00000 -0.00003 -0.00003 2.94356 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.61305 -0.00001 0.00000 0.00000 0.00000 2.61305 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.66726 -0.00001 0.00000 -0.00002 -0.00002 2.66724 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R23 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R24 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93015 0.00000 0.00000 -0.00009 -0.00009 1.93006 A2 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A3 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A4 1.91221 0.00001 0.00000 -0.00004 -0.00004 1.91218 A5 1.91213 0.00001 0.00000 0.00010 0.00010 1.91223 A6 1.87256 -0.00001 0.00000 0.00001 0.00001 1.87257 A7 1.90155 0.00000 0.00000 -0.00002 -0.00002 1.90153 A8 1.86834 0.00001 0.00000 0.00003 0.00003 1.86837 A9 2.22089 0.00000 0.00000 0.00004 0.00004 2.22093 A10 1.78506 -0.00001 0.00000 -0.00014 -0.00014 1.78492 A11 2.03266 0.00001 0.00000 -0.00002 -0.00002 2.03264 A12 1.54587 0.00000 0.00000 0.00008 0.00008 1.54595 A13 1.90152 0.00000 0.00000 0.00003 0.00003 1.90155 A14 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A15 2.22097 0.00000 0.00000 -0.00005 -0.00005 2.22092 A16 1.78494 -0.00001 0.00000 -0.00007 -0.00007 1.78488 A17 2.03267 0.00000 0.00000 0.00000 0.00000 2.03267 A18 1.54583 0.00001 0.00000 0.00010 0.00010 1.54593 A19 1.84708 0.00000 0.00000 0.00006 0.00006 1.84714 A20 1.84704 0.00001 0.00000 0.00013 0.00013 1.84716 A21 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A22 1.88595 0.00000 0.00000 0.00001 0.00001 1.88596 A23 1.92276 0.00000 0.00000 -0.00001 -0.00001 1.92275 A24 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90562 A25 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A26 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A27 1.64391 0.00000 0.00000 0.00001 0.00001 1.64392 A28 1.69858 -0.00001 0.00000 -0.00002 -0.00002 1.69856 A29 1.73619 0.00000 0.00000 0.00001 0.00001 1.73620 A30 2.10606 0.00000 0.00000 -0.00001 -0.00001 2.10605 A31 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 A32 2.07699 0.00000 0.00000 -0.00002 -0.00002 2.07697 A33 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A34 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A35 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A36 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A37 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A38 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A39 1.69863 -0.00001 0.00000 -0.00011 -0.00011 1.69852 A40 1.64383 0.00000 0.00000 0.00007 0.00007 1.64390 A41 1.73610 0.00000 0.00000 0.00011 0.00011 1.73622 A42 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A43 2.07702 0.00000 0.00000 -0.00005 -0.00005 2.07696 A44 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A47 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90562 A48 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A49 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A50 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 D1 1.78217 0.00000 0.00000 0.00052 0.00052 1.78269 D2 -2.37697 0.00000 0.00000 0.00039 0.00039 -2.37658 D3 -0.30248 0.00001 0.00000 0.00050 0.00050 -0.30198 D4 -1.78210 0.00000 0.00000 -0.00067 -0.00067 -1.78277 D5 2.37711 0.00000 0.00000 -0.00064 -0.00064 2.37648 D6 0.30257 -0.00001 0.00000 -0.00066 -0.00066 0.30191 D7 0.00015 0.00000 0.00000 -0.00027 -0.00027 -0.00012 D8 -1.91791 0.00001 0.00000 -0.00020 -0.00020 -1.91811 D9 2.59267 0.00000 0.00000 -0.00030 -0.00030 2.59238 D10 1.91832 -0.00001 0.00000 -0.00042 -0.00042 1.91791 D11 0.00027 0.00000 0.00000 -0.00035 -0.00035 -0.00008 D12 -1.77234 -0.00001 0.00000 -0.00045 -0.00045 -1.77279 D13 -2.59229 -0.00001 0.00000 -0.00026 -0.00026 -2.59255 D14 1.77284 0.00000 0.00000 -0.00019 -0.00019 1.77265 D15 0.00024 0.00000 0.00000 -0.00029 -0.00029 -0.00005 D16 -0.18794 0.00000 0.00000 0.00055 0.00055 -0.18739 D17 -2.16148 0.00000 0.00000 0.00059 0.00059 -2.16090 D18 2.47100 0.00001 0.00000 0.00057 0.00057 2.47157 D19 1.12686 0.00000 0.00000 0.00028 0.00028 1.12714 D20 -0.99671 0.00000 0.00000 0.00029 0.00029 -0.99642 D21 -3.11091 0.00000 0.00000 0.00032 0.00032 -3.11059 D22 3.12489 -0.00001 0.00000 0.00021 0.00021 3.12511 D23 1.00132 -0.00001 0.00000 0.00023 0.00023 1.00155 D24 -1.11287 0.00000 0.00000 0.00025 0.00025 -1.11262 D25 -1.11988 0.00000 0.00000 0.00020 0.00020 -1.11968 D26 3.03974 0.00000 0.00000 0.00022 0.00022 3.03995 D27 0.92554 0.00000 0.00000 0.00024 0.00024 0.92578 D28 0.18772 0.00000 0.00000 -0.00015 -0.00015 0.18757 D29 2.16126 -0.00001 0.00000 -0.00018 -0.00018 2.16108 D30 -2.47132 0.00000 0.00000 -0.00010 -0.00010 -2.47143 D31 0.99623 0.00000 0.00000 0.00033 0.00033 0.99656 D32 -1.12733 0.00000 0.00000 0.00032 0.00032 -1.12701 D33 3.11045 0.00000 0.00000 0.00027 0.00027 3.11072 D34 -1.00173 0.00000 0.00000 0.00033 0.00033 -1.00140 D35 -3.12530 0.00000 0.00000 0.00032 0.00032 -3.12497 D36 1.11248 0.00000 0.00000 0.00027 0.00027 1.11275 D37 -3.04014 0.00000 0.00000 0.00031 0.00031 -3.03983 D38 1.11948 0.00000 0.00000 0.00030 0.00030 1.11979 D39 -0.92592 0.00000 0.00000 0.00025 0.00025 -0.92567 D40 -1.21352 0.00000 0.00000 0.00012 0.00012 -1.21339 D41 0.55047 0.00000 0.00000 0.00010 0.00010 0.55057 D42 -3.00534 0.00000 0.00000 0.00010 0.00010 -3.00523 D43 2.96112 0.00000 0.00000 0.00012 0.00012 2.96124 D44 -1.55807 0.00000 0.00000 0.00009 0.00009 -1.55798 D45 1.16930 0.00000 0.00000 0.00010 0.00010 1.16940 D46 0.96147 0.00000 0.00000 0.00010 0.00010 0.96157 D47 2.72546 0.00000 0.00000 0.00007 0.00007 2.72553 D48 -0.83035 0.00000 0.00000 0.00008 0.00008 -0.83027 D49 0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00009 D50 2.16741 0.00000 0.00000 -0.00018 -0.00018 2.16724 D51 -2.09723 0.00000 0.00000 -0.00018 -0.00018 -2.09740 D52 2.09738 0.00000 0.00000 -0.00017 -0.00017 2.09721 D53 -2.01849 0.00000 0.00000 -0.00016 -0.00016 -2.01865 D54 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D55 -2.16726 0.00000 0.00000 -0.00017 -0.00017 -2.16743 D56 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D57 2.01861 0.00000 0.00000 -0.00016 -0.00016 2.01845 D58 1.15226 0.00000 0.00000 0.00007 0.00007 1.15233 D59 -1.73966 0.00000 0.00000 -0.00008 -0.00008 -1.73974 D60 -0.58107 0.00000 0.00000 0.00008 0.00008 -0.58099 D61 2.81020 0.00000 0.00000 -0.00007 -0.00007 2.81013 D62 2.98714 0.00000 0.00000 0.00006 0.00006 2.98720 D63 0.09522 0.00000 0.00000 -0.00009 -0.00009 0.09514 D64 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D65 -2.89284 0.00000 0.00000 -0.00017 -0.00017 -2.89301 D66 2.89298 0.00000 0.00000 0.00001 0.00001 2.89299 D67 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D68 -1.15232 0.00000 0.00000 0.00002 0.00002 -1.15231 D69 0.58095 0.00000 0.00000 0.00003 0.00003 0.58098 D70 -2.98714 0.00000 0.00000 -0.00004 -0.00004 -2.98717 D71 1.73969 0.00000 0.00000 0.00004 0.00004 1.73973 D72 -2.81023 0.00000 0.00000 0.00006 0.00006 -2.81017 D73 -0.09513 0.00000 0.00000 -0.00001 -0.00001 -0.09514 D74 1.21343 0.00000 0.00000 0.00006 0.00006 1.21349 D75 -0.96153 0.00000 0.00000 0.00005 0.00005 -0.96148 D76 -2.96118 -0.00001 0.00000 0.00004 0.00004 -2.96115 D77 -0.55057 0.00000 0.00000 0.00014 0.00014 -0.55043 D78 -2.72553 0.00000 0.00000 0.00014 0.00014 -2.72539 D79 1.55800 0.00000 0.00000 0.00012 0.00012 1.55812 D80 3.00511 0.00000 0.00000 0.00023 0.00023 3.00534 D81 0.83015 0.00000 0.00000 0.00022 0.00022 0.83037 D82 -1.16950 0.00000 0.00000 0.00020 0.00020 -1.16930 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.448995D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4206 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3928 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3011 -DE/DX = 0.0 ! ! R8 R(2,21) 1.0814 -DE/DX = 0.0 ! ! R9 R(3,6) 1.3929 -DE/DX = 0.0 ! ! R10 R(3,12) 2.3011 -DE/DX = 0.0 ! ! R11 R(3,20) 1.0814 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5146 -DE/DX = 0.0 ! ! R13 R(8,13) 1.5577 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(8,23) 1.0983 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3828 -DE/DX = 0.0 ! ! R17 R(9,15) 1.0889 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4115 -DE/DX = 0.0 ! ! R19 R(10,19) 1.0871 -DE/DX = 0.0 ! ! R20 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R21 R(11,18) 1.0871 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R23 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R24 R(13,17) 1.0983 -DE/DX = 0.0 ! ! R25 R(13,22) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.5892 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.8913 -DE/DX = 0.0 ! ! A3 A(4,1,7) 109.8895 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.5617 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.557 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.2899 -DE/DX = 0.0 ! ! A7 A(3,2,7) 108.9509 -DE/DX = 0.0 ! ! A8 A(3,2,9) 107.048 -DE/DX = 0.0 ! ! A9 A(3,2,21) 127.2477 -DE/DX = 0.0 ! ! A10 A(7,2,9) 102.2761 -DE/DX = 0.0 ! ! A11 A(7,2,21) 116.4627 -DE/DX = 0.0 ! ! A12 A(9,2,21) 88.5718 -DE/DX = 0.0 ! ! A13 A(2,3,6) 108.949 -DE/DX = 0.0 ! ! A14 A(2,3,12) 107.051 -DE/DX = 0.0 ! ! A15 A(2,3,20) 127.252 -DE/DX = 0.0 ! ! A16 A(6,3,12) 102.2697 -DE/DX = 0.0 ! ! A17 A(6,3,20) 116.4632 -DE/DX = 0.0 ! ! A18 A(12,3,20) 88.5697 -DE/DX = 0.0 ! ! A19 A(1,6,3) 105.8297 -DE/DX = 0.0 ! ! A20 A(1,7,2) 105.8274 -DE/DX = 0.0 ! ! A21 A(9,8,13) 112.825 -DE/DX = 0.0 ! ! A22 A(9,8,14) 108.0568 -DE/DX = 0.0 ! ! A23 A(9,8,23) 110.1658 -DE/DX = 0.0 ! ! A24 A(13,8,14) 109.1842 -DE/DX = 0.0 ! ! A25 A(13,8,23) 110.9642 -DE/DX = 0.0 ! ! A26 A(14,8,23) 105.323 -DE/DX = 0.0 ! ! A27 A(2,9,8) 94.189 -DE/DX = 0.0 ! ! A28 A(2,9,10) 97.3216 -DE/DX = 0.0 ! ! A29 A(2,9,15) 99.4764 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.6684 -DE/DX = 0.0 ! ! A31 A(8,9,15) 115.9469 -DE/DX = 0.0 ! ! A32 A(10,9,15) 119.0027 -DE/DX = 0.0 ! ! A33 A(9,10,11) 118.5406 -DE/DX = 0.0 ! ! A34 A(9,10,19) 120.1311 -DE/DX = 0.0 ! ! A35 A(11,10,19) 119.761 -DE/DX = 0.0 ! ! A36 A(10,11,12) 118.5409 -DE/DX = 0.0 ! ! A37 A(10,11,18) 119.7619 -DE/DX = 0.0 ! ! A38 A(12,11,18) 120.1311 -DE/DX = 0.0 ! ! A39 A(3,12,11) 97.3245 -DE/DX = 0.0 ! ! A40 A(3,12,13) 94.1846 -DE/DX = 0.0 ! ! A41 A(3,12,16) 99.4713 -DE/DX = 0.0 ! ! A42 A(11,12,13) 120.6685 -DE/DX = 0.0 ! ! A43 A(11,12,16) 119.0042 -DE/DX = 0.0 ! ! A44 A(13,12,16) 115.9479 -DE/DX = 0.0 ! ! A45 A(8,13,12) 112.8251 -DE/DX = 0.0 ! ! A46 A(8,13,17) 110.9635 -DE/DX = 0.0 ! ! A47 A(8,13,22) 109.1847 -DE/DX = 0.0 ! ! A48 A(12,13,17) 110.1646 -DE/DX = 0.0 ! ! A49 A(12,13,22) 108.0582 -DE/DX = 0.0 ! ! A50 A(17,13,22) 105.323 -DE/DX = 0.0 ! ! D1 D(4,1,6,3) 102.1107 -DE/DX = 0.0 ! ! D2 D(5,1,6,3) -136.1906 -DE/DX = 0.0 ! ! D3 D(7,1,6,3) -17.331 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) -102.107 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) 136.1985 -DE/DX = 0.0 ! ! D6 D(6,1,7,2) 17.3359 -DE/DX = 0.0 ! ! D7 D(7,2,3,6) 0.0084 -DE/DX = 0.0 ! ! D8 D(7,2,3,12) -109.8881 -DE/DX = 0.0 ! ! D9 D(7,2,3,20) 148.5493 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 109.9117 -DE/DX = 0.0 ! ! D11 D(9,2,3,12) 0.0153 -DE/DX = 0.0 ! ! D12 D(9,2,3,20) -101.5474 -DE/DX = 0.0 ! ! D13 D(21,2,3,6) -148.5273 -DE/DX = 0.0 ! ! D14 D(21,2,3,12) 101.5763 -DE/DX = 0.0 ! ! D15 D(21,2,3,20) 0.0137 -DE/DX = 0.0 ! ! D16 D(3,2,7,1) -10.7683 -DE/DX = 0.0 ! ! D17 D(9,2,7,1) -123.8438 -DE/DX = 0.0 ! ! D18 D(21,2,7,1) 141.5778 -DE/DX = 0.0 ! ! D19 D(3,2,9,8) 64.5643 -DE/DX = 0.0 ! ! D20 D(3,2,9,10) -57.1073 -DE/DX = 0.0 ! ! D21 D(3,2,9,15) -178.2417 -DE/DX = 0.0 ! ! D22 D(7,2,9,8) 179.0432 -DE/DX = 0.0 ! ! D23 D(7,2,9,10) 57.3716 -DE/DX = 0.0 ! ! D24 D(7,2,9,15) -63.7628 -DE/DX = 0.0 ! ! D25 D(21,2,9,8) -64.1643 -DE/DX = 0.0 ! ! D26 D(21,2,9,10) 174.1641 -DE/DX = 0.0 ! ! D27 D(21,2,9,15) 53.0297 -DE/DX = 0.0 ! ! D28 D(2,3,6,1) 10.7558 -DE/DX = 0.0 ! ! D29 D(12,3,6,1) 123.831 -DE/DX = 0.0 ! ! D30 D(20,3,6,1) -141.5964 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) 57.08 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) -64.5913 -DE/DX = 0.0 ! ! D33 D(2,3,12,16) 178.2155 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -57.3951 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -179.0664 -DE/DX = 0.0 ! ! D36 D(6,3,12,16) 63.7404 -DE/DX = 0.0 ! ! D37 D(20,3,12,11) -174.187 -DE/DX = 0.0 ! ! D38 D(20,3,12,13) 64.1417 -DE/DX = 0.0 ! ! D39 D(20,3,12,16) -53.0515 -DE/DX = 0.0 ! ! D40 D(13,8,9,2) -69.5294 -DE/DX = 0.0 ! ! D41 D(13,8,9,10) 31.5396 -DE/DX = 0.0 ! ! D42 D(13,8,9,15) -172.1931 -DE/DX = 0.0 ! ! D43 D(14,8,9,2) 169.6598 -DE/DX = 0.0 ! ! D44 D(14,8,9,10) -89.2711 -DE/DX = 0.0 ! ! D45 D(14,8,9,15) 66.9962 -DE/DX = 0.0 ! ! D46 D(23,8,9,2) 55.0882 -DE/DX = 0.0 ! ! D47 D(23,8,9,10) 156.1573 -DE/DX = 0.0 ! ! D48 D(23,8,9,15) -47.5754 -DE/DX = 0.0 ! ! D49 D(9,8,13,12) 0.0056 -DE/DX = 0.0 ! ! D50 D(9,8,13,17) 124.1836 -DE/DX = 0.0 ! ! D51 D(9,8,13,22) -120.1622 -DE/DX = 0.0 ! ! D52 D(14,8,13,12) 120.1711 -DE/DX = 0.0 ! ! D53 D(14,8,13,17) -115.6508 -DE/DX = 0.0 ! ! D54 D(14,8,13,22) 0.0034 -DE/DX = 0.0 ! ! D55 D(23,8,13,12) -124.1746 -DE/DX = 0.0 ! ! D56 D(23,8,13,17) 0.0035 -DE/DX = 0.0 ! ! D57 D(23,8,13,22) 115.6576 -DE/DX = 0.0 ! ! D58 D(2,9,10,11) 66.0195 -DE/DX = 0.0 ! ! D59 D(2,9,10,19) -99.675 -DE/DX = 0.0 ! ! D60 D(8,9,10,11) -33.2929 -DE/DX = 0.0 ! ! D61 D(8,9,10,19) 161.0127 -DE/DX = 0.0 ! ! D62 D(15,9,10,11) 171.1504 -DE/DX = 0.0 ! ! D63 D(15,9,10,19) 5.4559 -DE/DX = 0.0 ! ! D64 D(9,10,11,12) 0.0067 -DE/DX = 0.0 ! ! D65 D(9,10,11,18) -165.7475 -DE/DX = 0.0 ! ! D66 D(19,10,11,12) 165.7554 -DE/DX = 0.0 ! ! D67 D(19,10,11,18) 0.0012 -DE/DX = 0.0 ! ! D68 D(10,11,12,3) -66.0233 -DE/DX = 0.0 ! ! D69 D(10,11,12,13) 33.2857 -DE/DX = 0.0 ! ! D70 D(10,11,12,16) -171.1504 -DE/DX = 0.0 ! ! D71 D(18,11,12,3) 99.6768 -DE/DX = 0.0 ! ! D72 D(18,11,12,13) -161.0142 -DE/DX = 0.0 ! ! D73 D(18,11,12,16) -5.4503 -DE/DX = 0.0 ! ! D74 D(3,12,13,8) 69.5243 -DE/DX = 0.0 ! ! D75 D(3,12,13,17) -55.0916 -DE/DX = 0.0 ! ! D76 D(3,12,13,22) -169.6633 -DE/DX = 0.0 ! ! D77 D(11,12,13,8) -31.5455 -DE/DX = 0.0 ! ! D78 D(11,12,13,17) -156.1613 -DE/DX = 0.0 ! ! D79 D(11,12,13,22) 89.2669 -DE/DX = 0.0 ! ! D80 D(16,12,13,8) 172.1801 -DE/DX = 0.0 ! ! D81 D(16,12,13,17) 47.5643 -DE/DX = 0.0 ! ! D82 D(16,12,13,22) -67.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579153 0.000161 0.173269 2 6 0 0.716760 -0.691782 -0.870740 3 6 0 0.716658 0.691635 -0.870872 4 1 0 3.467304 0.000060 -0.483380 5 1 0 2.878519 0.000278 1.225042 6 8 0 1.780591 1.144090 -0.094060 7 8 0 1.780595 -1.143962 -0.093723 8 6 0 -2.115539 -0.778745 -0.608238 9 6 0 -1.108080 -1.366423 0.358061 10 6 0 -0.785803 -0.705865 1.529319 11 6 0 -0.785646 0.705589 1.529398 12 6 0 -1.107913 1.366354 0.358259 13 6 0 -2.115497 0.778935 -0.608070 14 1 0 -3.112921 -1.139796 -0.321765 15 1 0 -0.970701 -2.445367 0.305446 16 1 0 -0.970308 2.445272 0.305727 17 1 0 -1.944036 1.171989 -1.619217 18 1 0 -0.318970 1.245113 2.349682 19 1 0 -0.319260 -1.245569 2.349559 20 1 0 0.388514 1.346131 -1.666727 21 1 0 0.388881 -1.346415 -1.666597 22 1 0 -3.112840 1.139988 -0.321460 23 1 0 -1.944039 -1.171603 -1.619456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244381 0.000000 3 C 2.244383 1.383417 0.000000 4 H 1.104536 2.862549 2.862600 0.000000 5 H 1.093547 3.089409 3.089412 1.807034 0.000000 6 O 1.420473 2.259512 1.392876 2.074941 2.062470 7 O 1.420562 1.392827 2.259500 2.074996 2.062489 8 C 4.822611 2.845767 3.201927 5.638286 5.376654 9 C 3.936672 2.301116 3.012566 4.848654 4.302615 10 C 3.695980 2.831639 3.157739 4.757962 3.744125 11 C 3.695753 3.157615 2.831680 4.757797 3.743821 12 C 3.936389 3.012606 2.301102 4.848477 4.302222 13 C 4.822522 3.202138 2.845662 5.638250 5.376504 14 H 5.826171 3.894683 4.280344 6.680177 6.292037 15 H 4.312718 2.702961 3.751225 5.128182 4.652239 16 H 4.312168 3.751184 2.702866 5.127783 4.651516 17 H 5.004541 3.333722 2.805362 5.652093 5.720118 18 H 3.832206 3.898130 3.427950 4.890018 3.610867 19 H 3.832607 3.427878 3.898341 4.890317 3.611435 20 H 3.161664 2.212335 1.081401 3.562467 4.046451 21 H 3.161592 1.081405 2.212299 3.562259 4.046412 22 H 5.826041 4.280529 3.894603 6.680117 6.291819 23 H 5.004614 2.805469 3.333368 5.652088 5.720274 6 7 8 9 10 6 O 0.000000 7 O 2.288052 0.000000 8 C 4.375100 3.946894 0.000000 9 C 3.853766 2.932242 1.514620 0.000000 10 C 3.555850 3.067995 2.518464 1.382767 0.000000 11 C 3.068138 3.555412 2.922559 2.401922 1.411453 12 C 2.932140 3.853498 2.559468 2.732777 2.401921 13 C 3.946777 4.375114 1.557680 2.559465 2.922525 14 H 5.405039 4.898829 1.098725 2.129063 3.005044 15 H 4.540200 3.069628 2.218807 1.088927 2.134929 16 H 3.069259 4.539783 3.541352 3.814543 3.385393 17 H 4.024889 4.643667 2.203827 3.324453 3.844622 18 H 3.223389 4.010745 4.009109 3.377776 2.167312 19 H 4.011374 3.223250 3.491863 2.145439 1.087077 20 H 2.109971 3.257728 3.450475 3.701014 3.975476 21 H 3.257660 2.109926 2.777498 2.518042 3.464688 22 H 4.898714 5.404998 2.181373 3.280687 3.499666 23 H 4.643504 4.025112 1.098322 2.155772 3.387212 11 12 13 14 15 11 C 0.000000 12 C 1.382763 0.000000 13 C 2.518462 1.514621 0.000000 14 H 3.499780 3.280744 2.181366 0.000000 15 H 3.385384 3.814555 3.541355 2.585927 0.000000 16 H 2.134940 1.088926 2.218820 4.223417 4.890639 17 H 3.387208 2.155758 1.098321 2.897245 4.211529 18 H 1.087078 2.145437 3.491866 4.542090 4.268875 19 H 2.167301 3.377779 4.009071 3.866743 2.458107 20 H 3.464702 2.517989 2.777145 4.499867 4.484683 21 H 3.975502 3.701290 3.451015 3.756846 2.635358 22 H 3.005031 2.129083 1.098725 2.279784 4.223333 23 H 3.844607 3.324408 2.203837 1.746798 2.505017 16 17 18 19 20 16 H 0.000000 17 H 2.504957 0.000000 18 H 2.458125 4.289330 0.000000 19 H 4.268890 4.922974 2.490681 0.000000 20 H 2.635353 2.339524 4.079496 4.832019 0.000000 21 H 4.484903 3.433236 4.831932 4.079356 2.692546 22 H 2.586035 1.746797 3.866751 4.541950 3.756557 23 H 4.211445 2.343592 4.922949 4.289342 3.432494 21 22 23 21 H 0.000000 22 H 4.500405 0.000000 23 H 2.339935 2.897299 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587909 -0.000018 0.207136 2 6 0 -0.755994 0.691677 -0.889628 3 6 0 -0.755953 -0.691740 -0.889547 4 1 0 -3.494411 0.000021 -0.423937 5 1 0 -2.857181 0.000040 1.267012 6 8 0 -1.797336 -1.144026 -0.082662 7 8 0 -1.797236 1.144026 -0.082681 8 6 0 2.082639 0.778552 -0.707955 9 6 0 1.103149 1.366426 0.286568 10 6 0 0.814351 0.706063 1.466637 11 6 0 0.814139 -0.705390 1.466941 12 6 0 1.102875 -1.366351 0.287197 13 6 0 2.082538 -0.779128 -0.707543 14 1 0 3.087795 1.139602 -0.450076 15 1 0 0.964370 2.445368 0.237721 16 1 0 0.963785 -2.445271 0.238776 17 1 0 1.882317 -1.172331 -1.713332 18 1 0 0.371005 -1.244766 2.300275 19 1 0 0.371394 1.245915 2.299755 20 1 0 -0.450647 -1.346373 -1.694327 21 1 0 -0.450900 1.346173 -1.694607 22 1 0 3.087628 -1.140182 -0.449414 23 1 0 1.882409 1.171261 -1.713937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534411 0.9989333 0.9273246 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23676 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76108 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50069 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39753 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35123 -0.34581 Alpha occ. eigenvalues -- -0.32846 -0.32252 -0.31725 -0.27465 -0.19649 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11968 0.13056 0.13382 0.14569 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17163 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48734 0.50574 0.53042 Alpha virt. eigenvalues -- 0.53413 0.54683 0.57018 0.57365 0.58246 Alpha virt. eigenvalues -- 0.58290 0.60597 0.62647 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68026 0.69177 0.72548 0.73815 0.74699 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81295 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84785 0.84912 0.85917 0.86660 0.88235 Alpha virt. eigenvalues -- 0.88804 0.89109 0.89726 0.90404 0.91947 Alpha virt. eigenvalues -- 0.95059 0.96226 0.97338 0.98560 1.01128 Alpha virt. eigenvalues -- 1.05338 1.07618 1.12032 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14813 1.19958 1.20301 1.25155 1.28987 Alpha virt. eigenvalues -- 1.31425 1.32931 1.39990 1.41502 1.44135 Alpha virt. eigenvalues -- 1.46292 1.48670 1.53312 1.56399 1.58420 Alpha virt. eigenvalues -- 1.62893 1.64408 1.67974 1.73250 1.74688 Alpha virt. eigenvalues -- 1.75978 1.79222 1.85797 1.87084 1.89386 Alpha virt. eigenvalues -- 1.89861 1.94413 1.96131 1.96316 1.98887 Alpha virt. eigenvalues -- 2.01330 2.01547 2.02321 2.05934 2.07782 Alpha virt. eigenvalues -- 2.09870 2.11352 2.18112 2.18356 2.23787 Alpha virt. eigenvalues -- 2.26189 2.27838 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41458 2.44862 2.45988 2.46404 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55033 2.59074 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67412 2.69191 2.70155 2.75481 Alpha virt. eigenvalues -- 2.76746 2.80341 2.88873 2.89685 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13757 4.01176 4.12439 4.12770 Alpha virt. eigenvalues -- 4.22308 4.28841 4.36074 4.37985 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60322 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23676 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00003 0.00036 0.04865 -0.00053 0.00000 3 2PX 0.00002 0.00027 0.00093 0.00014 0.00000 4 2PY -0.00044 0.00004 0.00000 0.00000 -0.00006 5 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00023 -0.00276 -0.01346 0.00269 0.00001 7 3PX -0.00007 -0.00081 -0.00021 0.00125 0.00000 8 3PY 0.00118 -0.00010 0.00000 0.00000 -0.00003 9 3PZ 0.00001 0.00011 0.00041 -0.00116 0.00000 10 4XX 0.00001 0.00015 -0.00874 0.00018 0.00000 11 4YY 0.00003 0.00038 -0.00875 0.00004 0.00000 12 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 13 4XY -0.00019 0.00002 0.00000 0.00000 0.00004 14 4XZ 0.00000 -0.00006 -0.00006 -0.00017 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70023 0.70416 17 2S -0.00014 0.00026 -0.00037 0.03451 0.03571 18 2PX 0.00020 -0.00016 -0.00006 -0.00042 -0.00032 19 2PY -0.00008 0.00013 0.00013 0.00028 -0.00006 20 2PZ -0.00016 0.00015 0.00003 0.00052 0.00061 21 3S 0.00151 -0.00144 0.00100 -0.00722 -0.01892 22 3PX -0.00103 0.00046 -0.00084 -0.00005 -0.00002 23 3PY 0.00042 -0.00053 -0.00051 -0.00056 0.00447 24 3PZ 0.00094 -0.00045 0.00071 -0.00059 -0.00249 25 4XX -0.00008 0.00006 0.00012 -0.00637 -0.00613 26 4YY -0.00014 0.00000 -0.00003 -0.00641 -0.00591 27 4ZZ -0.00007 0.00000 -0.00006 -0.00633 -0.00609 28 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00004 29 4XZ 0.00006 -0.00004 -0.00017 -0.00020 -0.00020 30 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70382 -0.70058 32 2S 0.00018 0.00023 -0.00037 0.03469 -0.03553 33 2PX -0.00023 -0.00012 -0.00006 -0.00042 0.00032 34 2PY -0.00010 -0.00012 -0.00013 -0.00028 -0.00007 35 2PZ 0.00019 0.00012 0.00003 0.00052 -0.00061 36 3S -0.00173 -0.00117 0.00100 -0.00732 0.01888 37 3PX 0.00109 0.00028 -0.00084 -0.00005 0.00002 38 3PY 0.00051 0.00045 0.00051 0.00054 0.00447 39 3PZ -0.00100 -0.00028 0.00071 -0.00060 0.00249 40 4XX 0.00009 0.00005 0.00012 -0.00640 0.00609 41 4YY 0.00014 -0.00002 -0.00003 -0.00644 0.00588 42 4ZZ 0.00006 -0.00001 -0.00006 -0.00636 0.00606 43 4XY 0.00004 0.00006 -0.00004 0.00009 0.00004 44 4XZ -0.00006 -0.00003 -0.00017 -0.00020 0.00020 45 4YZ -0.00003 -0.00007 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00001 0.00013 -0.00010 -0.00021 0.00000 47 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 48 5 H 1S 0.00001 0.00017 -0.00017 -0.00001 0.00000 49 2S 0.00001 0.00014 0.00248 0.00024 0.00000 50 6 O 1S 0.75845 0.64049 -0.00006 -0.00003 0.00013 51 2S 0.01962 0.01667 0.00005 0.00011 0.00031 52 2PX 0.00010 0.00007 0.00010 -0.00010 0.00007 53 2PY 0.00068 0.00055 0.00000 0.00004 0.00003 54 2PZ -0.00024 -0.00020 -0.00005 0.00003 -0.00003 55 3S 0.01022 0.00829 0.00094 -0.00007 -0.00324 56 3PX 0.00027 0.00015 -0.00058 0.00043 -0.00052 57 3PY 0.00024 0.00032 -0.00045 -0.00072 -0.00023 58 3PZ -0.00021 -0.00006 0.00039 0.00015 0.00001 59 4XX -0.00628 -0.00530 -0.00014 -0.00015 0.00034 60 4YY -0.00631 -0.00537 -0.00049 -0.00001 0.00036 61 4ZZ -0.00630 -0.00525 0.00005 -0.00005 0.00033 62 4XY 0.00003 0.00002 0.00025 -0.00004 0.00016 63 4XZ 0.00001 0.00003 0.00017 0.00031 -0.00037 64 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 65 7 O 1S -0.64047 0.75846 -0.00006 -0.00003 -0.00013 66 2S -0.01655 0.01972 0.00005 0.00011 -0.00031 67 2PX -0.00009 0.00009 0.00010 -0.00010 -0.00007 68 2PY 0.00058 -0.00065 0.00000 -0.00004 0.00003 69 2PZ 0.00020 -0.00024 -0.00005 0.00003 0.00003 70 3S -0.00869 0.00988 0.00094 -0.00009 0.00324 71 3PX -0.00024 0.00019 -0.00058 0.00043 0.00052 72 3PY 0.00018 -0.00035 0.00045 0.00072 -0.00023 73 3PZ 0.00019 -0.00010 0.00039 0.00015 -0.00001 74 4XX 0.00531 -0.00628 -0.00014 -0.00015 -0.00034 75 4YY 0.00532 -0.00635 -0.00049 -0.00001 -0.00036 76 4ZZ 0.00533 -0.00623 0.00005 -0.00005 -0.00033 77 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 78 4XZ -0.00001 0.00003 0.00017 0.00030 0.00037 79 4YZ 0.00001 -0.00001 0.00004 -0.00014 -0.00014 80 8 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 81 2S -0.00010 0.00008 -0.00005 -0.00009 -0.00007 82 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 83 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 84 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 85 3S 0.00079 -0.00055 0.00003 0.00021 -0.00052 86 3PX -0.00041 0.00023 -0.00022 -0.00031 -0.00031 87 3PY -0.00016 -0.00006 -0.00017 0.00004 0.00019 88 3PZ 0.00012 -0.00013 0.00006 -0.00028 -0.00052 89 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 90 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 91 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 92 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 93 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 94 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 95 9 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 96 2S 0.00009 -0.00010 0.00008 -0.00039 -0.00093 97 2PX 0.00002 -0.00004 -0.00004 0.00006 0.00005 98 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 99 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 100 3S -0.00083 0.00063 -0.00054 0.00142 0.00418 101 3PX -0.00003 0.00014 0.00018 -0.00077 -0.00117 102 3PY 0.00035 -0.00024 0.00037 -0.00027 -0.00133 103 3PZ 0.00012 -0.00029 -0.00029 -0.00005 0.00027 104 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 105 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 106 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 107 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 108 4XZ 0.00001 0.00000 0.00002 0.00008 0.00009 109 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 110 10 C 1S -0.00002 0.00001 -0.00001 -0.00016 -0.00014 111 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 112 2PX 0.00005 -0.00005 0.00004 0.00009 0.00005 113 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 114 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 115 3S 0.00095 -0.00018 0.00055 0.00021 0.00042 116 3PX -0.00009 0.00003 -0.00004 -0.00015 -0.00041 117 3PY -0.00028 0.00005 0.00012 -0.00018 -0.00110 118 3PZ -0.00031 0.00012 -0.00013 -0.00010 0.00054 119 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 120 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 121 4ZZ -0.00003 0.00002 0.00001 -0.00014 -0.00013 122 4XY 0.00002 0.00001 -0.00001 0.00004 0.00008 123 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 124 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00000 125 11 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 126 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 127 2PX -0.00006 -0.00004 0.00004 0.00009 -0.00005 128 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 129 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 130 3S -0.00097 -0.00001 0.00056 0.00021 -0.00042 131 3PX 0.00010 0.00002 -0.00004 -0.00015 0.00041 132 3PY -0.00029 -0.00001 -0.00012 0.00018 -0.00110 133 3PZ 0.00033 0.00006 -0.00013 -0.00010 -0.00054 134 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 135 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 136 4ZZ 0.00003 0.00002 0.00001 -0.00014 0.00013 137 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 138 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 139 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 140 12 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 141 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 142 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 143 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 144 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 145 3S 0.00092 0.00048 -0.00054 0.00144 -0.00417 146 3PX 0.00005 0.00014 0.00018 -0.00078 0.00116 147 3PY 0.00039 0.00017 -0.00038 0.00028 -0.00133 148 3PZ -0.00017 -0.00027 -0.00029 -0.00005 -0.00027 149 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 150 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 151 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 152 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 153 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 154 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 155 13 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 156 2S 0.00012 0.00006 -0.00005 -0.00009 0.00007 157 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 158 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 159 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 160 3S -0.00087 -0.00041 0.00003 0.00021 0.00052 161 3PX 0.00044 0.00016 -0.00022 -0.00031 0.00031 162 3PY -0.00015 0.00008 0.00017 -0.00004 0.00019 163 3PZ -0.00014 -0.00011 0.00006 -0.00029 0.00052 164 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 165 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 166 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 167 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 168 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 169 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 170 14 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 171 2S 0.00010 -0.00003 0.00011 0.00031 0.00036 172 15 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 173 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 174 16 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 175 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 176 17 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 177 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 178 18 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 179 2S -0.00006 -0.00002 -0.00005 -0.00014 0.00013 180 19 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 181 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 182 20 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 183 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 184 21 H 1S -0.00001 0.00011 0.00006 -0.00027 -0.00008 185 2S 0.00007 0.00007 0.00031 0.00162 0.00089 186 22 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 187 2S -0.00010 -0.00001 0.00011 0.00031 -0.00036 188 23 H 1S -0.00006 0.00004 -0.00002 -0.00003 -0.00004 189 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 1 1 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 2 2S -0.00007 0.00000 0.00000 0.00007 0.00000 3 2PX -0.00001 0.00000 0.00000 0.00009 -0.00002 4 2PY 0.00000 0.00002 0.00007 0.00000 0.00000 5 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 6 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 7 3PX 0.00007 0.00000 0.00000 -0.00014 0.00051 8 3PY 0.00000 -0.00010 -0.00034 0.00001 0.00000 9 3PZ -0.00023 0.00000 -0.00001 -0.00047 0.00033 10 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 11 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 12 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 13 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 14 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 2 C 1S 0.00001 0.00002 -0.00020 -0.00011 0.00001 17 2S -0.00010 0.00020 -0.00134 -0.00051 -0.00027 18 2PX -0.00011 0.00009 -0.00016 -0.00008 -0.00007 19 2PY -0.00003 0.00006 -0.00008 0.00005 0.00017 20 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 21 3S 0.00045 -0.00068 0.00983 0.00214 0.00075 22 3PX 0.00068 -0.00175 0.00019 0.00036 -0.00033 23 3PY 0.00016 -0.00022 -0.00198 0.00067 -0.00043 24 3PZ -0.00043 0.00128 0.00399 0.00069 0.00097 25 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 26 4YY -0.00007 0.00013 -0.00026 -0.00014 -0.00014 27 4ZZ -0.00012 0.00011 -0.00021 -0.00010 -0.00016 28 4XY 0.00004 0.00003 -0.00004 0.00006 -0.00003 29 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 30 4YZ -0.00005 0.00004 -0.00001 0.00008 0.00006 31 3 C 1S 0.00001 -0.00002 0.00020 -0.00012 0.00001 32 2S -0.00010 -0.00020 0.00130 -0.00060 -0.00027 33 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 34 2PY 0.00003 0.00006 -0.00008 -0.00005 -0.00017 35 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 36 3S 0.00045 0.00068 -0.00967 0.00277 0.00077 37 3PX 0.00068 0.00175 -0.00017 0.00037 -0.00033 38 3PY -0.00016 -0.00022 -0.00202 -0.00054 0.00043 39 3PZ -0.00043 -0.00128 -0.00394 0.00094 0.00097 40 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 41 4YY -0.00007 -0.00013 0.00025 -0.00015 -0.00014 42 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00016 43 4XY -0.00004 0.00003 -0.00004 -0.00006 0.00003 44 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00006 45 4YZ 0.00005 0.00004 -0.00002 -0.00008 -0.00006 46 4 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 47 2S -0.00007 0.00000 -0.00001 -0.00017 0.00029 48 5 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 49 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 50 6 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 51 2S -0.00013 -0.00022 -0.00054 0.00028 0.00025 52 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 53 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 54 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 55 3S 0.00063 0.00137 0.00358 -0.00160 -0.00144 56 3PX 0.00021 0.00035 0.00147 -0.00052 -0.00017 57 3PY 0.00010 0.00014 0.00051 -0.00020 -0.00052 58 3PZ -0.00013 -0.00028 -0.00046 0.00034 0.00010 59 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00009 60 4YY -0.00008 -0.00015 -0.00031 0.00014 0.00000 61 4ZZ -0.00007 -0.00012 -0.00034 0.00021 0.00014 62 4XY 0.00004 0.00004 0.00008 -0.00002 -0.00003 63 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 64 4YZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 65 7 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 66 2S -0.00013 0.00022 0.00056 0.00025 0.00025 67 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 68 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 69 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 70 3S 0.00063 -0.00137 -0.00368 -0.00137 -0.00144 71 3PX 0.00021 -0.00035 -0.00150 -0.00042 -0.00017 72 3PY -0.00011 0.00014 0.00052 0.00016 0.00052 73 3PZ -0.00013 0.00028 0.00048 0.00031 0.00010 74 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 75 4YY -0.00008 0.00015 0.00032 0.00012 0.00000 76 4ZZ -0.00007 0.00012 0.00035 0.00019 0.00014 77 4XY -0.00004 0.00004 0.00008 0.00001 0.00003 78 4XZ -0.00003 0.00003 0.00004 0.00002 0.00003 79 4YZ 0.00002 -0.00003 -0.00002 0.00001 0.00000 80 8 C 1S 0.69526 -0.68722 -0.14262 -0.10132 0.00025 81 2S 0.03486 -0.03514 -0.00789 -0.00528 -0.00017 82 2PX -0.00009 0.00014 -0.00013 0.00006 -0.00002 83 2PY 0.00002 0.00006 -0.00008 -0.00001 0.00004 84 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 85 3S -0.00983 0.01797 0.01304 0.00417 0.00051 86 3PX 0.00048 -0.00111 -0.00255 -0.00099 -0.00003 87 3PY -0.00103 -0.00254 -0.00156 0.00063 0.00004 88 3PZ -0.00032 0.00046 0.00316 0.00089 0.00041 89 4XX -0.00632 0.00597 0.00114 0.00077 -0.00004 90 4YY -0.00662 0.00589 0.00106 0.00083 -0.00005 91 4ZZ -0.00632 0.00599 0.00106 0.00073 -0.00004 92 4XY 0.00006 0.00001 0.00015 0.00012 -0.00001 93 4XZ 0.00008 -0.00010 0.00005 0.00007 -0.00006 94 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 95 9 C 1S 0.10584 -0.13892 0.71029 0.67163 -0.01369 96 2S 0.00516 -0.00699 0.03701 0.03364 -0.00088 97 2PX -0.00010 -0.00003 -0.00015 -0.00003 -0.00002 98 2PY 0.00007 0.00006 -0.00052 -0.00011 0.00007 99 2PZ 0.00007 0.00009 -0.00021 -0.00010 -0.00022 100 3S 0.00062 -0.00022 -0.02332 -0.01212 0.00247 101 3PX 0.00119 -0.00127 -0.00034 -0.00002 -0.00029 102 3PY -0.00040 0.00038 0.00690 0.00097 -0.00054 103 3PZ -0.00131 0.00139 -0.00021 0.00032 0.00130 104 4XX -0.00118 0.00141 -0.00609 -0.00619 0.00008 105 4YY -0.00100 0.00131 -0.00591 -0.00595 0.00013 106 4ZZ -0.00115 0.00134 -0.00598 -0.00598 -0.00004 107 4XY 0.00003 -0.00001 -0.00004 -0.00003 0.00000 108 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 109 4YZ -0.00007 0.00007 -0.00002 -0.00008 0.00003 110 10 C 1S 0.00171 -0.00236 0.01340 0.01297 0.70050 111 2S -0.00016 0.00012 0.00040 0.00033 0.03483 112 2PX -0.00008 0.00004 -0.00012 -0.00008 -0.00014 113 2PY 0.00005 0.00007 -0.00012 -0.00009 0.00011 114 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 115 3S 0.00109 -0.00156 0.00947 0.00279 -0.00780 116 3PX 0.00017 -0.00023 0.00201 0.00036 0.00012 117 3PY 0.00018 -0.00036 -0.00024 0.00050 -0.00069 118 3PZ -0.00066 0.00122 -0.00511 -0.00122 0.00107 119 4XX -0.00012 0.00009 -0.00015 -0.00020 -0.00669 120 4YY -0.00005 0.00011 -0.00025 -0.00019 -0.00674 121 4ZZ -0.00008 0.00007 -0.00019 -0.00023 -0.00657 122 4XY -0.00003 0.00006 -0.00004 -0.00002 -0.00002 123 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 124 4YZ -0.00004 -0.00002 0.00010 0.00016 0.00001 125 11 C 1S 0.00170 0.00236 -0.01254 0.01380 0.70308 126 2S -0.00016 -0.00012 -0.00037 0.00035 0.03496 127 2PX -0.00008 -0.00004 0.00011 -0.00008 -0.00014 128 2PY -0.00005 0.00007 -0.00012 0.00009 -0.00011 129 2PZ 0.00013 0.00012 0.00004 0.00013 -0.00024 130 3S 0.00108 0.00156 -0.00927 0.00339 -0.00786 131 3PX 0.00017 0.00023 -0.00199 0.00049 0.00012 132 3PY -0.00018 -0.00036 -0.00027 -0.00048 0.00067 133 3PZ -0.00065 -0.00122 0.00502 -0.00155 0.00109 134 4XX -0.00012 -0.00009 0.00013 -0.00021 -0.00671 135 4YY -0.00005 -0.00011 0.00024 -0.00020 -0.00676 136 4ZZ -0.00008 -0.00007 0.00018 -0.00024 -0.00660 137 4XY 0.00003 0.00006 -0.00004 0.00002 0.00002 138 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 139 4YZ 0.00004 -0.00001 0.00009 -0.00016 -0.00001 140 12 C 1S 0.10534 0.13915 -0.66587 0.71572 -0.01374 141 2S 0.00513 0.00700 -0.03478 0.03594 -0.00088 142 2PX -0.00010 0.00002 0.00015 -0.00004 -0.00002 143 2PY -0.00007 0.00006 -0.00051 0.00014 -0.00007 144 2PZ 0.00007 -0.00009 0.00021 -0.00011 -0.00022 145 3S 0.00062 0.00022 0.02249 -0.01359 0.00249 146 3PX 0.00118 0.00127 0.00034 -0.00005 -0.00029 147 3PY 0.00039 0.00038 0.00683 -0.00140 0.00054 148 3PZ -0.00131 -0.00139 0.00023 0.00031 0.00130 149 4XX -0.00118 -0.00141 0.00568 -0.00656 0.00008 150 4YY -0.00100 -0.00131 0.00552 -0.00632 0.00013 151 4ZZ -0.00114 -0.00134 0.00558 -0.00635 -0.00004 152 4XY -0.00003 -0.00001 -0.00003 0.00003 0.00000 153 4XZ 0.00006 0.00009 0.00000 -0.00013 0.00003 154 4YZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 155 13 C 1S 0.69293 0.68960 0.13581 -0.11011 0.00025 156 2S 0.03475 0.03526 0.00753 -0.00577 -0.00017 157 2PX -0.00009 -0.00014 0.00013 0.00005 -0.00002 158 2PY -0.00002 0.00006 -0.00008 0.00001 -0.00004 159 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 160 3S -0.00977 -0.01800 -0.01275 0.00499 0.00051 161 3PX 0.00048 0.00111 0.00249 -0.00115 -0.00003 162 3PY 0.00104 -0.00254 -0.00160 -0.00052 -0.00004 163 3PZ -0.00032 -0.00046 -0.00309 0.00109 0.00041 164 4XX -0.00630 -0.00599 -0.00109 0.00084 -0.00004 165 4YY -0.00660 -0.00592 -0.00101 0.00090 -0.00005 166 4ZZ -0.00630 -0.00601 -0.00101 0.00079 -0.00004 167 4XY -0.00006 0.00001 0.00014 -0.00013 0.00001 168 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 169 4YZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 170 14 H 1S -0.00012 -0.00015 -0.00042 -0.00009 -0.00005 171 2S 0.00182 -0.00185 -0.00031 -0.00016 -0.00015 172 15 H 1S -0.00011 0.00008 -0.00017 -0.00009 -0.00003 173 2S 0.00042 -0.00025 0.00031 0.00165 0.00004 174 16 H 1S -0.00011 -0.00008 0.00017 -0.00010 -0.00003 175 2S 0.00042 0.00025 -0.00021 0.00166 0.00004 176 17 H 1S -0.00009 0.00026 0.00025 -0.00007 0.00001 177 2S 0.00193 0.00211 0.00015 -0.00032 0.00023 178 18 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 179 2S 0.00027 0.00029 -0.00096 0.00027 0.00137 180 19 H 1S -0.00001 0.00001 0.00005 -0.00008 -0.00030 181 2S 0.00027 -0.00028 0.00098 0.00020 0.00137 182 20 H 1S -0.00006 -0.00024 0.00014 -0.00013 0.00007 183 2S -0.00057 -0.00085 -0.00059 -0.00020 0.00049 184 21 H 1S -0.00006 0.00024 -0.00014 -0.00012 0.00007 185 2S -0.00057 0.00085 0.00057 -0.00024 0.00049 186 22 H 1S -0.00012 0.00015 0.00041 -0.00012 -0.00005 187 2S 0.00181 0.00186 0.00030 -0.00018 -0.00015 188 23 H 1S -0.00009 -0.00026 -0.00025 -0.00006 0.00001 189 2S 0.00193 -0.00210 -0.00017 -0.00031 0.00023 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76108 1 1 C 1S 0.00000 -0.08379 0.00001 0.01969 0.11339 2 2S 0.00000 0.16131 -0.00002 -0.04073 -0.23762 3 2PX 0.00000 0.07993 0.00000 -0.00553 0.00195 4 2PY 0.00001 -0.00002 0.12924 0.00000 0.00001 5 2PZ 0.00000 -0.03324 0.00000 0.00180 -0.01813 6 3S 0.00000 0.02818 -0.00001 -0.02452 -0.16899 7 3PX 0.00000 -0.01394 0.00000 0.00166 0.01305 8 3PY -0.00014 0.00000 0.00703 0.00000 0.00000 9 3PZ 0.00000 0.00245 0.00000 0.00090 -0.00529 10 4XX 0.00000 0.00386 0.00000 0.00089 0.00639 11 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 12 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 13 4XY -0.00001 0.00000 0.02358 0.00000 0.00000 14 4XZ 0.00000 -0.00741 0.00000 0.00020 -0.00307 15 4YZ -0.00003 0.00000 -0.00926 0.00000 0.00000 16 2 C 1S -0.00004 -0.05690 -0.04431 -0.02680 -0.12476 17 2S -0.00045 0.10584 0.08761 0.05408 0.25046 18 2PX -0.00004 -0.06058 -0.06093 0.01602 -0.01405 19 2PY -0.00002 -0.00989 0.04421 -0.01434 -0.07149 20 2PZ -0.00021 0.04382 0.04510 0.00181 -0.00956 21 3S 0.00396 0.03634 -0.01197 0.03268 0.17748 22 3PX -0.00118 0.00347 0.02172 0.00391 0.00558 23 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 24 3PZ 0.00246 -0.00645 -0.03019 -0.00114 -0.00914 25 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01043 26 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 27 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 28 4XY -0.00005 -0.00187 -0.00594 0.00004 0.00010 29 4XZ -0.00010 -0.01133 -0.01154 0.00049 -0.00502 30 4YZ -0.00003 0.00107 0.00373 -0.00095 -0.00227 31 3 C 1S 0.00004 -0.05690 0.04429 -0.02680 -0.12477 32 2S 0.00045 0.10584 -0.08757 0.05409 0.25049 33 2PX 0.00004 -0.06059 0.06092 0.01601 -0.01406 34 2PY -0.00002 0.00989 0.04420 0.01434 0.07147 35 2PZ 0.00021 0.04381 -0.04509 0.00181 -0.00956 36 3S -0.00396 0.03633 0.01199 0.03268 0.17749 37 3PX 0.00118 0.00348 -0.02172 0.00391 0.00558 38 3PY -0.00190 -0.00075 0.01849 0.00248 0.00957 39 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 40 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 41 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 42 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 43 4XY -0.00005 0.00187 -0.00593 -0.00004 -0.00010 44 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00503 45 4YZ -0.00003 -0.00107 0.00372 0.00095 0.00227 46 4 H 1S 0.00000 0.02521 0.00000 -0.00995 -0.06748 47 2S 0.00000 -0.00135 0.00000 -0.00091 -0.01200 48 5 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07839 49 2S 0.00000 0.00200 0.00000 -0.00171 -0.01786 50 6 O 1S -0.00001 -0.13070 0.15224 0.00874 0.01666 51 2S -0.00011 0.28294 -0.33387 -0.02044 -0.03952 52 2PX 0.00005 0.01172 -0.01914 0.02293 0.13345 53 2PY 0.00003 0.08698 -0.06064 -0.00894 -0.03456 54 2PZ 0.00005 -0.02450 0.03109 -0.00869 -0.08491 55 3S 0.00135 0.28636 -0.35990 -0.02060 -0.04324 56 3PX 0.00044 0.00340 -0.01862 0.01058 0.06056 57 3PY 0.00022 0.05251 -0.03653 -0.00389 -0.01469 58 3PZ -0.00039 -0.01123 0.02089 -0.00435 -0.03985 59 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 60 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 61 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 62 4XY 0.00003 -0.00207 -0.00029 0.00232 0.01288 63 4XZ -0.00001 -0.00669 0.00750 -0.00055 -0.00490 64 4YZ -0.00004 -0.00204 0.00256 -0.00086 -0.00751 65 7 O 1S 0.00001 -0.13069 -0.15225 0.00874 0.01668 66 2S 0.00011 0.28290 0.33390 -0.02045 -0.03955 67 2PX -0.00005 0.01173 0.01915 0.02293 0.13342 68 2PY 0.00003 -0.08697 -0.06064 0.00894 0.03454 69 2PZ -0.00005 -0.02451 -0.03112 -0.00869 -0.08490 70 3S -0.00135 0.28633 0.35993 -0.02061 -0.04329 71 3PX -0.00044 0.00340 0.01862 0.01058 0.06055 72 3PY 0.00022 -0.05251 -0.03653 0.00389 0.01469 73 3PZ 0.00039 -0.01123 -0.02090 -0.00435 -0.03984 74 4XX -0.00007 -0.00064 0.00054 0.00086 0.00155 75 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 76 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 77 4XY 0.00003 0.00207 -0.00029 -0.00232 -0.01288 78 4XZ 0.00001 -0.00669 -0.00750 -0.00055 -0.00490 79 4YZ -0.00004 0.00204 0.00256 0.00086 0.00751 80 8 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 81 2S -0.00018 0.00221 0.00292 0.15996 -0.03375 82 2PX 0.00002 -0.00109 -0.00093 -0.02347 -0.00351 83 2PY -0.00003 -0.00046 0.00039 -0.01947 0.00478 84 2PZ -0.00008 0.00003 -0.00028 0.02745 -0.00889 85 3S 0.00038 -0.00405 -0.01572 0.11480 -0.03570 86 3PX 0.00003 0.00390 0.00929 -0.00065 0.00035 87 3PY -0.00019 0.00020 0.00659 -0.00433 -0.00036 88 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 89 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 90 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 91 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 92 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 93 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 94 4YZ -0.00005 0.00008 0.00013 0.00008 0.00002 95 9 C 1S -0.01341 -0.00220 -0.00284 -0.09083 0.01507 96 2S -0.00064 0.00217 0.00019 0.16945 -0.02978 97 2PX -0.00005 -0.00174 -0.00174 0.01464 -0.01409 98 2PY 0.00005 -0.00066 0.00046 -0.04657 0.00963 99 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01499 100 3S 0.00373 0.00810 0.02415 0.13003 -0.01716 101 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 102 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 103 3PZ 0.00114 -0.00202 0.00117 -0.00367 -0.00733 104 4XX 0.00013 0.00013 0.00000 -0.00595 0.00188 105 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 106 4ZZ -0.00013 -0.00034 -0.00064 -0.00008 -0.00054 107 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 108 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 109 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 110 10 C 1S 0.70337 -0.00162 -0.00106 -0.09183 0.02765 111 2S 0.03569 0.00205 0.00129 0.17563 -0.05301 112 2PX -0.00008 -0.00094 -0.00080 0.01143 -0.00581 113 2PY -0.00029 -0.00019 0.00087 -0.02829 0.01095 114 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00537 115 3S -0.01695 0.00146 -0.00884 0.10902 -0.03559 116 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 117 3PY 0.00339 -0.00003 0.00000 -0.00133 0.00318 118 3PZ 0.00281 0.00032 0.00615 -0.00076 0.00016 119 4XX -0.00647 0.00009 0.00023 -0.00845 0.00268 120 4YY -0.00608 -0.00009 -0.00037 0.00290 -0.00093 121 4ZZ -0.00632 -0.00015 -0.00023 0.00103 0.00080 122 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 123 4XZ -0.00013 0.00023 0.00022 -0.00448 0.00189 124 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 125 11 C 1S -0.70079 -0.00162 0.00106 -0.09183 0.02765 126 2S -0.03556 0.00205 -0.00129 0.17564 -0.05300 127 2PX 0.00008 -0.00094 0.00080 0.01144 -0.00581 128 2PY -0.00029 0.00019 0.00087 0.02826 -0.01095 129 2PZ 0.00030 -0.00123 0.00064 -0.05057 0.00537 130 3S 0.01692 0.00147 0.00884 0.10902 -0.03559 131 3PX 0.00026 -0.00114 0.00280 -0.00083 -0.00033 132 3PY 0.00339 0.00004 -0.00001 0.00133 -0.00319 133 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 134 4XX 0.00644 0.00009 -0.00023 -0.00844 0.00268 135 4YY 0.00605 -0.00009 0.00037 0.00290 -0.00093 136 4ZZ 0.00630 -0.00015 0.00023 0.00103 0.00080 137 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 138 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 139 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 140 12 C 1S 0.01336 -0.00220 0.00284 -0.09083 0.01506 141 2S 0.00064 0.00217 -0.00019 0.16946 -0.02977 142 2PX 0.00005 -0.00174 0.00174 0.01465 -0.01409 143 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 144 2PZ 0.00010 -0.00015 0.00041 0.01666 -0.01498 145 3S -0.00372 0.00810 -0.02415 0.13003 -0.01715 146 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 147 3PY -0.00115 0.00311 -0.01141 0.01294 0.00027 148 3PZ -0.00113 -0.00203 -0.00116 -0.00368 -0.00733 149 4XX -0.00013 0.00013 0.00000 -0.00595 0.00188 150 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 151 4ZZ 0.00013 -0.00034 0.00064 -0.00008 -0.00054 152 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 153 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 154 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 155 13 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01845 156 2S 0.00018 0.00221 -0.00292 0.15996 -0.03375 157 2PX -0.00002 -0.00109 0.00093 -0.02347 -0.00351 158 2PY -0.00003 0.00046 0.00039 0.01949 -0.00479 159 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00888 160 3S -0.00038 -0.00405 0.01573 0.11481 -0.03569 161 3PX -0.00003 0.00390 -0.00930 -0.00065 0.00035 162 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 163 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 164 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 165 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 166 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 167 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 168 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 169 4YZ -0.00005 -0.00008 0.00013 -0.00008 -0.00002 170 14 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 171 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 172 15 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 173 2S 0.00002 0.00151 0.00347 0.00571 -0.00021 174 16 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 175 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 176 17 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 177 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 178 18 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 179 2S -0.00081 0.00016 0.00072 0.00135 -0.00329 180 19 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 181 2S 0.00081 0.00016 -0.00072 0.00135 -0.00329 182 20 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06954 183 2S -0.00108 -0.00543 0.01045 0.00405 0.01114 184 21 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 185 2S 0.00108 -0.00543 -0.01045 0.00404 0.01113 186 22 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 187 2S 0.00009 -0.00141 0.00301 0.00393 -0.00228 188 23 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 189 2S 0.00024 0.00037 0.00023 0.00578 0.00201 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 -0.00900 0.00000 -0.12549 0.00000 0.00000 2 2S 0.01868 -0.00001 0.26473 0.00001 0.00000 3 2PX -0.00189 0.00000 -0.08975 0.00000 0.00000 4 2PY 0.00000 -0.02032 0.00002 0.19033 -0.10910 5 2PZ -0.00113 0.00000 0.02923 0.00001 -0.00001 6 3S 0.01547 -0.00001 0.24904 0.00001 0.00000 7 3PX -0.00179 0.00000 -0.03687 0.00000 0.00000 8 3PY 0.00000 -0.00352 0.00001 0.04986 -0.02950 9 3PZ -0.00125 0.00000 0.00539 0.00000 0.00000 10 4XX -0.00069 0.00000 -0.00320 0.00000 0.00000 11 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 12 4ZZ -0.00017 0.00000 0.00619 0.00000 0.00000 13 4XY 0.00000 -0.00231 0.00000 0.01679 -0.00946 14 4XZ -0.00006 0.00000 0.00307 0.00000 0.00000 15 4YZ 0.00000 0.00097 0.00000 -0.00343 0.00233 16 2 C 1S 0.00174 -0.01292 -0.06743 0.08859 -0.04505 17 2S -0.00364 0.02432 0.13625 -0.18310 0.09142 18 2PX 0.00413 0.01292 0.08220 0.01896 -0.01234 19 2PY 0.00113 0.01631 -0.14873 -0.12247 0.06184 20 2PZ -0.00958 0.00038 -0.09436 0.01958 0.00093 21 3S -0.00389 0.03255 0.12087 -0.17184 0.10195 22 3PX 0.00273 0.00415 0.02110 -0.01078 -0.00584 23 3PY -0.00055 -0.00231 -0.02742 -0.02801 0.01134 24 3PZ -0.00227 0.00540 -0.02663 0.01793 0.00340 25 4XX 0.00085 -0.00050 -0.01164 0.00358 -0.00224 26 4YY -0.00005 -0.00106 0.00676 0.00670 -0.00340 27 4ZZ -0.00072 -0.00001 -0.00619 -0.00038 0.00093 28 4XY 0.00031 0.00114 0.00834 0.00290 -0.00203 29 4XZ -0.00024 0.00031 0.00654 0.00766 -0.00383 30 4YZ -0.00009 -0.00037 -0.00738 0.00400 -0.00080 31 3 C 1S 0.00174 0.01291 -0.06743 -0.08858 0.04505 32 2S -0.00364 -0.02430 0.13625 0.18308 -0.09140 33 2PX 0.00413 -0.01292 0.08221 -0.01895 0.01234 34 2PY -0.00113 0.01632 0.14872 -0.12250 0.06184 35 2PZ -0.00958 -0.00039 -0.09436 -0.01956 -0.00095 36 3S -0.00389 -0.03253 0.12087 0.17183 -0.10194 37 3PX 0.00273 -0.00415 0.02110 0.01078 0.00584 38 3PY 0.00055 -0.00230 0.02742 -0.02802 0.01134 39 3PZ -0.00226 -0.00541 -0.02663 -0.01793 -0.00340 40 4XX 0.00085 0.00050 -0.01164 -0.00357 0.00224 41 4YY -0.00005 0.00106 0.00676 -0.00670 0.00340 42 4ZZ -0.00072 0.00001 -0.00619 0.00037 -0.00093 43 4XY -0.00031 0.00114 -0.00834 0.00290 -0.00203 44 4XZ -0.00024 -0.00031 0.00654 -0.00767 0.00383 45 4YZ 0.00009 -0.00037 0.00738 0.00400 -0.00080 46 4 H 1S 0.00636 0.00000 0.11737 0.00001 0.00000 47 2S 0.00074 0.00000 0.03372 0.00000 0.00000 48 5 H 1S 0.00563 0.00000 0.11789 0.00001 0.00000 49 2S 0.00070 0.00000 0.03919 0.00001 0.00000 50 6 O 1S -0.00040 -0.00740 0.06977 0.02363 -0.01390 51 2S 0.00085 0.01624 -0.16287 -0.05585 0.03078 52 2PX -0.01219 -0.01777 -0.10122 0.18253 -0.10743 53 2PY 0.00340 0.00706 0.08532 -0.05069 0.02960 54 2PZ 0.00148 0.00513 0.04042 -0.12291 0.06204 55 3S 0.00175 0.02374 -0.21443 -0.06849 0.05030 56 3PX -0.00513 -0.00621 -0.04073 0.08550 -0.04736 57 3PY 0.00170 0.00426 0.04646 -0.02021 0.01413 58 3PZ -0.00044 0.00186 0.01493 -0.06000 0.02637 59 4XX -0.00036 -0.00108 0.00066 0.00272 -0.00228 60 4YY 0.00037 0.00002 0.00964 -0.00354 0.00126 61 4ZZ -0.00015 -0.00088 -0.00013 0.00462 -0.00293 62 4XY -0.00100 -0.00056 -0.00459 0.00757 -0.00417 63 4XZ -0.00018 0.00028 -0.00005 -0.00574 0.00245 64 4YZ 0.00006 0.00012 -0.00058 -0.00441 0.00207 65 7 O 1S -0.00040 0.00740 0.06977 -0.02364 0.01391 66 2S 0.00086 -0.01624 -0.16286 0.05587 -0.03079 67 2PX -0.01219 0.01777 -0.10122 -0.18252 0.10741 68 2PY -0.00340 0.00706 -0.08531 -0.05068 0.02960 69 2PZ 0.00148 -0.00514 0.04042 0.12294 -0.06205 70 3S 0.00176 -0.02374 -0.21441 0.06852 -0.05032 71 3PX -0.00513 0.00621 -0.04073 -0.08549 0.04735 72 3PY -0.00170 0.00426 -0.04645 -0.02021 0.01413 73 3PZ -0.00044 -0.00187 0.01493 0.06001 -0.02638 74 4XX -0.00036 0.00108 0.00066 -0.00272 0.00228 75 4YY 0.00037 -0.00002 0.00964 0.00354 -0.00126 76 4ZZ -0.00016 0.00088 -0.00013 -0.00462 0.00293 77 4XY 0.00100 -0.00056 0.00459 0.00757 -0.00417 78 4XZ -0.00018 -0.00028 -0.00005 0.00574 -0.00245 79 4YZ -0.00006 0.00012 0.00058 -0.00441 0.00207 80 8 C 1S -0.11055 -0.06889 0.01226 0.03385 0.09285 81 2S 0.21313 0.13378 -0.02383 -0.06984 -0.18774 82 2PX 0.01339 -0.02893 -0.01597 -0.00125 -0.01618 83 2PY -0.03717 0.06704 0.00486 -0.03458 -0.09420 84 2PZ -0.01862 0.03267 -0.00231 0.01863 0.01655 85 3S 0.18638 0.10957 -0.02841 -0.05977 -0.18470 86 3PX 0.00303 -0.00106 -0.00733 -0.00240 -0.00798 87 3PY -0.00610 0.01619 -0.00043 -0.01315 -0.03913 88 3PZ -0.00680 0.00447 -0.00204 0.00849 0.01281 89 4XX -0.00239 0.00239 0.00072 -0.00103 -0.00229 90 4YY 0.00371 -0.00769 -0.00059 0.00380 0.01030 91 4ZZ -0.00301 0.00348 0.00014 -0.00024 -0.00213 92 4XY 0.00093 -0.00242 -0.00011 -0.00032 -0.00186 93 4XZ 0.00305 -0.00336 -0.00019 -0.00217 -0.00332 94 4YZ -0.00125 0.00257 0.00009 0.00182 0.00214 95 9 C 1S 0.01110 -0.12384 -0.00143 -0.02151 -0.01650 96 2S -0.02086 0.24000 0.00195 0.04467 0.03338 97 2PX 0.05206 0.01856 -0.00996 -0.01809 -0.08353 98 2PY 0.01248 -0.00644 -0.00240 -0.00629 -0.00161 99 2PZ -0.09375 0.01781 -0.00585 0.08476 0.12355 100 3S -0.02237 0.20502 0.00935 0.04169 0.03901 101 3PX 0.00829 0.00453 -0.00047 -0.00315 -0.02179 102 3PY 0.00893 -0.00113 -0.00471 0.00028 -0.00143 103 3PZ -0.01619 -0.00331 -0.00343 0.02838 0.02669 104 4XX 0.00488 -0.00730 -0.00114 -0.00471 -0.00493 105 4YY -0.00067 -0.00066 0.00007 0.00062 0.00076 106 4ZZ -0.00140 -0.00083 -0.00008 0.00136 0.00140 107 4XY -0.00412 -0.00285 0.00111 0.00092 0.00272 108 4XZ -0.00257 -0.00642 0.00095 -0.00053 0.00399 109 4YZ 0.00795 -0.00210 0.00051 -0.00338 -0.00515 110 10 C 1S 0.10623 -0.06310 0.00400 -0.04890 -0.06522 111 2S -0.20695 0.12604 -0.00652 0.09937 0.13353 112 2PX 0.01159 0.01279 -0.00191 0.00073 -0.01190 113 2PY 0.05074 0.07621 0.00059 0.06269 0.08425 114 2PZ 0.00456 -0.05690 -0.00505 -0.01338 -0.01734 115 3S -0.14961 0.07285 -0.00992 0.07544 0.09777 116 3PX 0.00587 -0.00392 -0.00028 -0.00556 -0.00886 117 3PY 0.00539 0.02419 0.00030 0.01640 0.03204 118 3PZ -0.00676 0.00812 0.00103 0.01119 0.01439 119 4XX 0.00960 -0.00422 0.00026 -0.00313 -0.00405 120 4YY -0.00498 -0.00622 0.00001 -0.00456 -0.00596 121 4ZZ 0.00307 0.00540 0.00065 0.00168 0.00265 122 4XY 0.00112 0.00055 0.00029 -0.00067 -0.00208 123 4XZ 0.00307 -0.00449 0.00056 -0.00308 -0.00267 124 4YZ -0.00148 -0.00491 0.00012 -0.00014 -0.00035 125 11 C 1S 0.10624 0.06309 0.00399 0.04890 0.06522 126 2S -0.20696 -0.12601 -0.00651 -0.09937 -0.13353 127 2PX 0.01157 -0.01278 -0.00191 -0.00072 0.01192 128 2PY -0.05073 0.07624 -0.00060 0.06269 0.08426 129 2PZ 0.00459 0.05686 -0.00505 0.01336 0.01730 130 3S -0.14963 -0.07284 -0.00992 -0.07543 -0.09777 131 3PX 0.00587 0.00393 -0.00028 0.00556 0.00887 132 3PY -0.00539 0.02419 -0.00029 0.01639 0.03203 133 3PZ -0.00676 -0.00813 0.00103 -0.01120 -0.01441 134 4XX 0.00960 0.00422 0.00026 0.00313 0.00405 135 4YY -0.00497 0.00622 0.00001 0.00456 0.00596 136 4ZZ 0.00307 -0.00540 0.00065 -0.00168 -0.00265 137 4XY -0.00112 0.00055 -0.00029 -0.00067 -0.00208 138 4XZ 0.00307 0.00449 0.00056 0.00308 0.00268 139 4YZ 0.00148 -0.00492 -0.00012 -0.00014 -0.00035 140 12 C 1S 0.01112 0.12383 -0.00143 0.02151 0.01651 141 2S -0.02090 -0.24000 0.00196 -0.04467 -0.03338 142 2PX 0.05206 -0.01857 -0.00996 0.01809 0.08354 143 2PY -0.01253 -0.00644 0.00240 -0.00633 -0.00168 144 2PZ -0.09375 -0.01779 -0.00585 -0.08475 -0.12355 145 3S -0.02240 -0.20502 0.00935 -0.04170 -0.03901 146 3PX 0.00829 -0.00453 -0.00047 0.00316 0.02179 147 3PY -0.00894 -0.00113 0.00471 0.00027 -0.00145 148 3PZ -0.01618 0.00332 -0.00342 -0.02838 -0.02669 149 4XX 0.00488 0.00730 -0.00114 0.00471 0.00493 150 4YY -0.00068 0.00066 0.00007 -0.00062 -0.00076 151 4ZZ -0.00140 0.00084 -0.00008 -0.00136 -0.00139 152 4XY 0.00412 -0.00285 -0.00111 0.00092 0.00272 153 4XZ -0.00258 0.00642 0.00095 0.00053 -0.00399 154 4YZ -0.00795 -0.00210 -0.00051 -0.00338 -0.00515 155 13 C 1S -0.11054 0.06890 0.01226 -0.03385 -0.09285 156 2S 0.21311 -0.13381 -0.02383 0.06983 0.18775 157 2PX 0.01340 0.02894 -0.01597 0.00124 0.01617 158 2PY 0.03717 0.06701 -0.00486 -0.03460 -0.09420 159 2PZ -0.01864 -0.03270 -0.00231 -0.01861 -0.01651 160 3S 0.18637 -0.10960 -0.02841 0.05975 0.18470 161 3PX 0.00303 0.00106 -0.00733 0.00240 0.00798 162 3PY 0.00609 0.01618 0.00043 -0.01315 -0.03914 163 3PZ -0.00681 -0.00447 -0.00204 -0.00848 -0.01279 164 4XX -0.00239 -0.00240 0.00072 0.00103 0.00229 165 4YY 0.00372 0.00769 -0.00059 -0.00380 -0.01030 166 4ZZ -0.00301 -0.00348 0.00014 0.00024 0.00213 167 4XY -0.00093 -0.00241 0.00011 -0.00032 -0.00186 168 4XZ 0.00305 0.00336 -0.00019 0.00218 0.00332 169 4YZ 0.00125 0.00256 -0.00009 0.00182 0.00214 170 14 H 1S 0.06862 0.04510 -0.01416 -0.02937 -0.08854 171 2S 0.01635 0.00859 -0.00340 -0.01126 -0.03285 172 15 H 1S -0.00367 0.07761 0.00070 0.01229 0.01472 173 2S -0.00328 0.01834 -0.00130 0.00158 0.00671 174 16 H 1S -0.00368 -0.07761 0.00070 -0.01229 -0.01472 175 2S -0.00328 -0.01834 -0.00130 -0.00158 -0.00672 176 17 H 1S 0.07127 -0.04461 -0.00442 0.04111 0.09008 177 2S 0.01671 -0.01068 0.00244 0.01932 0.03174 178 18 H 1S -0.06029 -0.03698 -0.00390 -0.04672 -0.06492 179 2S -0.01166 -0.00208 -0.00250 -0.01556 -0.01989 180 19 H 1S -0.06029 0.03698 -0.00390 0.04672 0.06492 181 2S -0.01166 0.00209 -0.00250 0.01556 0.01989 182 20 H 1S 0.00349 -0.01587 0.05608 0.11136 -0.04968 183 2S 0.00438 -0.00904 0.01646 0.04728 -0.01852 184 21 H 1S 0.00349 0.01587 0.05608 -0.11136 0.04970 185 2S 0.00438 0.00904 0.01647 -0.04728 0.01853 186 22 H 1S 0.06861 -0.04511 -0.01416 0.02936 0.08854 187 2S 0.01635 -0.00859 -0.00340 0.01126 0.03286 188 23 H 1S 0.07127 0.04460 -0.00442 -0.04111 -0.09008 189 2S 0.01671 0.01068 0.00244 -0.01931 -0.03174 21 22 23 24 25 O O O O O Eigenvalues -- -0.58529 -0.52881 -0.50069 -0.49470 -0.47085 1 1 C 1S -0.00169 0.00800 0.00618 -0.00293 0.00000 2 2S 0.00472 -0.01625 -0.01173 0.00568 0.00000 3 2PX -0.01517 0.20378 0.11748 0.04169 0.00000 4 2PY 0.00000 0.00000 -0.00004 0.00001 -0.09022 5 2PZ 0.01696 -0.04298 0.34145 -0.05945 -0.00007 6 3S 0.00452 -0.03588 -0.02024 0.00546 0.00000 7 3PX -0.00585 0.06427 0.04591 0.01738 0.00000 8 3PY 0.00000 0.00000 -0.00001 0.00000 -0.03622 9 3PZ 0.00686 -0.01506 0.14609 -0.02857 -0.00003 10 4XX -0.00153 0.01015 -0.00514 0.00337 0.00000 11 4YY 0.00064 0.00082 0.00163 -0.00070 0.00000 12 4ZZ 0.00033 -0.00859 0.00264 -0.00255 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 14 4XZ 0.00153 -0.01015 -0.00346 -0.00243 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 16 2 C 1S 0.00881 0.00678 -0.00870 0.00118 0.00727 17 2S -0.01985 -0.01227 0.01793 -0.00209 -0.01257 18 2PX 0.02566 -0.05774 0.10472 -0.03572 -0.06158 19 2PY 0.04659 -0.21742 -0.01428 -0.03979 -0.01433 20 2PZ 0.00647 0.13482 0.04014 0.00956 0.05801 21 3S -0.00693 -0.03720 0.02143 -0.00963 -0.02718 22 3PX 0.00771 -0.01421 0.04874 -0.01166 -0.01896 23 3PY 0.01444 -0.06584 -0.00113 -0.01151 -0.00623 24 3PZ 0.00647 0.04204 0.02310 0.00173 0.00903 25 4XX 0.00114 0.00187 -0.01051 0.00123 0.00206 26 4YY -0.00083 -0.00059 0.00177 0.00001 -0.00143 27 4ZZ 0.00139 -0.00466 0.00661 -0.00176 -0.00026 28 4XY -0.00099 0.00714 -0.00139 0.00408 -0.00666 29 4XZ 0.00105 -0.00106 -0.00002 -0.00121 -0.00358 30 4YZ 0.00077 -0.00165 -0.00162 0.00002 0.00634 31 3 C 1S 0.00881 0.00678 -0.00870 0.00118 -0.00726 32 2S -0.01986 -0.01227 0.01793 -0.00210 0.01255 33 2PX 0.02566 -0.05777 0.10474 -0.03573 0.06159 34 2PY -0.04658 0.21744 0.01428 0.03979 -0.01432 35 2PZ 0.00648 0.13480 0.04011 0.00958 -0.05797 36 3S -0.00693 -0.03719 0.02146 -0.00964 0.02716 37 3PX 0.00770 -0.01421 0.04874 -0.01167 0.01897 38 3PY -0.01443 0.06585 0.00115 0.01151 -0.00622 39 3PZ 0.00647 0.04204 0.02311 0.00174 -0.00902 40 4XX 0.00114 0.00187 -0.01051 0.00123 -0.00206 41 4YY -0.00083 -0.00060 0.00177 0.00001 0.00143 42 4ZZ 0.00139 -0.00465 0.00661 -0.00175 0.00025 43 4XY 0.00099 -0.00713 0.00138 -0.00408 -0.00666 44 4XZ 0.00105 -0.00106 -0.00002 -0.00121 0.00358 45 4YZ -0.00077 0.00165 0.00162 -0.00003 0.00634 46 4 H 1S 0.00257 -0.07560 -0.15179 0.00245 0.00002 47 2S 0.00191 -0.05462 -0.09218 -0.00230 0.00001 48 5 H 1S 0.00992 -0.05258 0.14687 -0.03179 -0.00004 49 2S 0.00326 -0.03540 0.09044 -0.01687 -0.00003 50 6 O 1S -0.00714 0.03100 -0.01204 0.01352 0.00507 51 2S 0.01760 -0.07135 0.02261 -0.03025 -0.01043 52 2PX -0.00052 0.02470 0.07629 -0.00490 -0.09822 53 2PY -0.02708 0.20565 -0.02748 0.06720 0.01477 54 2PZ 0.01273 0.03917 0.21130 -0.02017 0.04794 55 3S 0.01961 -0.10269 0.05800 -0.05103 -0.02824 56 3PX -0.00319 0.02180 0.04764 0.00039 -0.05230 57 3PY -0.01600 0.12146 -0.01150 0.03845 0.00482 58 3PZ 0.00772 0.01898 0.11922 -0.01112 0.02381 59 4XX 0.00185 -0.00788 0.00095 -0.00237 0.00100 60 4YY -0.00183 0.01783 -0.00217 0.00563 0.00138 61 4ZZ 0.00041 -0.00772 -0.00412 -0.00093 0.00027 62 4XY -0.00171 0.00925 0.00573 0.00110 -0.00433 63 4XZ -0.00005 0.00311 -0.00350 0.00140 0.00056 64 4YZ 0.00200 -0.00442 0.01510 -0.00348 0.00187 65 7 O 1S -0.00714 0.03099 -0.01204 0.01352 -0.00506 66 2S 0.01760 -0.07135 0.02261 -0.03025 0.01042 67 2PX -0.00052 0.02468 0.07635 -0.00493 0.09819 68 2PY 0.02709 -0.20564 0.02750 -0.06720 0.01472 69 2PZ 0.01271 0.03920 0.21123 -0.02016 -0.04797 70 3S 0.01962 -0.10268 0.05803 -0.05103 0.02821 71 3PX -0.00318 0.02178 0.04768 0.00037 0.05228 72 3PY 0.01600 -0.12146 0.01150 -0.03845 0.00479 73 3PZ 0.00771 0.01899 0.11919 -0.01111 -0.02383 74 4XX 0.00185 -0.00787 0.00095 -0.00237 -0.00100 75 4YY -0.00183 0.01783 -0.00217 0.00563 -0.00138 76 4ZZ 0.00041 -0.00773 -0.00412 -0.00093 -0.00028 77 4XY 0.00171 -0.00925 -0.00573 -0.00110 -0.00433 78 4XZ -0.00006 0.00311 -0.00351 0.00140 -0.00056 79 4YZ -0.00200 0.00442 -0.01510 0.00348 0.00187 80 8 C 1S 0.04070 0.00055 -0.00046 -0.00253 -0.04567 81 2S -0.08232 -0.00017 0.00105 0.00467 0.09251 82 2PX -0.08039 0.00162 -0.02421 0.06510 0.09586 83 2PY 0.07817 -0.00868 -0.00005 0.09209 0.03427 84 2PZ 0.07205 0.04599 -0.05547 -0.09600 -0.05659 85 3S -0.08201 -0.00458 0.00439 0.01096 0.12495 86 3PX -0.02708 0.00454 -0.01240 0.02436 0.04120 87 3PY 0.02370 -0.00287 0.00027 0.03839 0.01620 88 3PZ 0.02414 0.01340 -0.02139 -0.03977 -0.02438 89 4XX 0.00244 0.00037 -0.00037 0.00149 0.00162 90 4YY -0.00226 0.00009 0.00018 0.00060 -0.00757 91 4ZZ 0.00248 -0.00066 0.00083 0.00205 0.00237 92 4XY -0.00348 0.00053 -0.00023 -0.00268 0.00844 93 4XZ -0.00679 -0.00193 0.00111 0.00538 0.00581 94 4YZ 0.00370 0.00018 -0.00057 0.00210 -0.00562 95 9 C 1S -0.10190 -0.01259 0.00928 -0.00852 0.05985 96 2S 0.20613 0.02573 -0.01816 0.01986 -0.12488 97 2PX -0.00489 0.01669 -0.03676 -0.02445 0.01423 98 2PY 0.07417 -0.02935 0.01511 0.20215 -0.11459 99 2PZ -0.00525 0.01585 -0.02810 -0.00692 0.07700 100 3S 0.19023 0.02823 -0.02651 0.02164 -0.13287 101 3PX -0.00390 0.01203 -0.01481 -0.00525 0.00405 102 3PY 0.03168 -0.01518 0.01001 0.08186 -0.04978 103 3PZ -0.01129 0.00518 -0.00890 0.00103 0.04249 104 4XX -0.00824 -0.00106 0.00208 -0.00014 0.00657 105 4YY 0.00398 0.00035 0.00028 0.00246 -0.01070 106 4ZZ -0.00814 -0.00227 0.00144 0.00172 0.01136 107 4XY -0.00177 -0.00014 0.00179 0.00068 0.00208 108 4XZ 0.00022 -0.00117 0.00057 -0.00175 -0.00372 109 4YZ 0.00057 -0.00018 0.00157 0.00197 -0.00130 110 10 C 1S 0.05845 0.01090 0.00234 -0.00660 -0.06596 111 2S -0.11866 -0.02267 -0.00931 0.01361 0.13624 112 2PX 0.03660 0.02236 -0.04187 -0.07601 -0.03234 113 2PY 0.13436 0.00829 0.00176 0.11887 0.07722 114 2PZ -0.11864 -0.05577 0.02863 0.16568 0.08019 115 3S -0.10307 -0.02505 0.00650 0.02696 0.13747 116 3PX 0.01228 0.00563 -0.02132 -0.02401 -0.01679 117 3PY 0.03055 0.00052 -0.00090 0.03600 0.02320 118 3PZ -0.03834 -0.01641 0.00088 0.05351 0.04403 119 4XX 0.00366 0.00084 0.00057 0.00135 -0.00217 120 4YY -0.00402 -0.00138 -0.00072 0.00242 -0.00884 121 4ZZ 0.00655 0.00074 0.00002 0.00106 0.00152 122 4XY 0.00205 0.00071 0.00017 -0.00033 -0.00428 123 4XZ 0.00165 0.00084 0.00177 -0.00235 -0.00538 124 4YZ -0.00623 -0.00037 0.00056 -0.00215 0.01051 125 11 C 1S 0.05845 0.01090 0.00235 -0.00660 0.06596 126 2S -0.11866 -0.02268 -0.00932 0.01361 -0.13623 127 2PX 0.03657 0.02236 -0.04187 -0.07606 0.03235 128 2PY -0.13442 -0.00832 -0.00173 -0.11877 0.07720 129 2PZ -0.11858 -0.05577 0.02863 0.16574 -0.08022 130 3S -0.10307 -0.02504 0.00650 0.02698 -0.13747 131 3PX 0.01228 0.00563 -0.02132 -0.02403 0.01679 132 3PY -0.03057 -0.00052 0.00091 -0.03597 0.02318 133 3PZ -0.03833 -0.01642 0.00086 0.05352 -0.04404 134 4XX 0.00366 0.00084 0.00057 0.00135 0.00217 135 4YY -0.00402 -0.00138 -0.00072 0.00242 0.00885 136 4ZZ 0.00655 0.00074 0.00002 0.00106 -0.00153 137 4XY -0.00205 -0.00071 -0.00017 0.00033 -0.00427 138 4XZ 0.00165 0.00084 0.00177 -0.00235 0.00539 139 4YZ 0.00623 0.00037 -0.00056 0.00215 0.01050 140 12 C 1S -0.10190 -0.01259 0.00928 -0.00852 -0.05985 141 2S 0.20613 0.02572 -0.01816 0.01986 0.12489 142 2PX -0.00491 0.01670 -0.03676 -0.02449 -0.01427 143 2PY -0.07417 0.02936 -0.01513 -0.20214 -0.11462 144 2PZ -0.00522 0.01583 -0.02811 -0.00684 -0.07698 145 3S 0.19023 0.02822 -0.02652 0.02163 0.13288 146 3PX -0.00391 0.01204 -0.01482 -0.00527 -0.00407 147 3PY -0.03169 0.01517 -0.01002 -0.08186 -0.04980 148 3PZ -0.01128 0.00517 -0.00890 0.00107 -0.04248 149 4XX -0.00824 -0.00105 0.00208 -0.00014 -0.00658 150 4YY 0.00398 0.00035 0.00028 0.00246 0.01070 151 4ZZ -0.00814 -0.00227 0.00144 0.00172 -0.01136 152 4XY 0.00177 0.00014 -0.00179 -0.00068 0.00208 153 4XZ 0.00022 -0.00117 0.00057 -0.00175 0.00372 154 4YZ -0.00058 0.00018 -0.00157 -0.00197 -0.00131 155 13 C 1S 0.04070 0.00054 -0.00046 -0.00254 0.04568 156 2S -0.08231 -0.00015 0.00104 0.00468 -0.09251 157 2PX -0.08041 0.00163 -0.02422 0.06509 -0.09594 158 2PY -0.07813 0.00869 0.00003 -0.09216 0.03431 159 2PZ 0.07208 0.04598 -0.05548 -0.09596 0.05650 160 3S -0.08200 -0.00457 0.00439 0.01098 -0.12495 161 3PX -0.02709 0.00454 -0.01240 0.02436 -0.04124 162 3PY -0.02368 0.00287 -0.00028 -0.03842 0.01622 163 3PZ 0.02415 0.01340 -0.02139 -0.03975 0.02434 164 4XX 0.00245 0.00037 -0.00037 0.00149 -0.00162 165 4YY -0.00227 0.00009 0.00018 0.00060 0.00757 166 4ZZ 0.00248 -0.00066 0.00083 0.00205 -0.00237 167 4XY 0.00348 -0.00053 0.00023 0.00268 0.00843 168 4XZ -0.00679 -0.00193 0.00111 0.00538 -0.00582 169 4YZ -0.00369 -0.00018 0.00057 -0.00210 -0.00562 170 14 H 1S -0.04629 0.00435 -0.01783 0.03885 0.08952 171 2S -0.02120 0.00130 -0.01088 0.02750 0.05309 172 15 H 1S 0.11594 -0.00613 0.00294 0.11394 -0.12717 173 2S 0.05033 -0.00713 0.00326 0.06908 -0.07882 174 16 H 1S 0.11594 -0.00614 0.00295 0.11394 0.12718 175 2S 0.05033 -0.00713 0.00327 0.06907 0.07882 176 17 H 1S -0.04273 -0.02718 0.03100 0.06044 -0.06684 177 2S -0.02045 -0.02295 0.02209 0.03983 -0.03626 178 18 H 1S -0.06479 -0.03302 0.01743 0.11826 -0.12806 179 2S -0.02650 -0.02056 0.01776 0.07925 -0.07732 180 19 H 1S -0.06479 -0.03301 0.01743 0.11825 0.12806 181 2S -0.02650 -0.02056 0.01776 0.07925 0.07732 182 20 H 1S 0.00734 -0.12868 0.00794 -0.01869 0.05128 183 2S 0.00510 -0.08380 0.00865 -0.00893 0.04019 184 21 H 1S 0.00734 -0.12867 0.00791 -0.01867 -0.05129 185 2S 0.00510 -0.08379 0.00863 -0.00892 -0.04020 186 22 H 1S -0.04629 0.00436 -0.01784 0.03885 -0.08958 187 2S -0.02120 0.00131 -0.01089 0.02750 -0.05313 188 23 H 1S -0.04273 -0.02718 0.03100 0.06042 0.06688 189 2S -0.02046 -0.02295 0.02209 0.03983 0.03629 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39753 1 1 C 1S -0.01423 -0.00005 0.02213 0.00481 0.00000 2 2S 0.02954 0.00010 -0.04356 -0.01004 0.00000 3 2PX -0.14660 -0.00049 0.26764 0.01864 -0.00002 4 2PY 0.00060 -0.19258 -0.00005 0.00000 -0.03020 5 2PZ 0.16275 0.00045 -0.02316 -0.04742 0.00000 6 3S 0.03600 0.00012 -0.06235 -0.01051 0.00000 7 3PX -0.05682 -0.00019 0.09988 0.00637 -0.00001 8 3PY 0.00026 -0.08481 -0.00001 0.00000 -0.00597 9 3PZ 0.06677 0.00019 -0.00882 -0.01646 0.00000 10 4XX 0.00215 0.00001 -0.01170 -0.00168 0.00000 11 4YY -0.01758 -0.00006 0.02779 0.00656 0.00000 12 4ZZ 0.01538 0.00005 -0.01591 -0.00454 0.00000 13 4XY 0.00003 -0.00858 0.00000 0.00000 -0.00155 14 4XZ 0.00029 0.00000 -0.00578 0.00232 0.00000 15 4YZ -0.00001 0.00421 0.00000 0.00000 0.00341 16 2 C 1S -0.01988 0.03900 0.00121 0.00037 0.01173 17 2S 0.04515 -0.07657 -0.00595 -0.00410 -0.01813 18 2PX -0.06076 -0.11946 0.07436 0.03505 0.00411 19 2PY 0.00046 -0.06444 -0.00052 -0.01623 -0.00910 20 2PZ 0.04982 0.19289 -0.20313 -0.02444 0.02229 21 3S 0.05365 -0.13085 -0.00427 0.00471 -0.08513 22 3PX -0.02721 -0.03245 0.01619 0.01108 0.00800 23 3PY 0.00923 0.00147 -0.00218 -0.00683 0.02885 24 3PZ 0.01695 0.05480 -0.07790 -0.00590 0.00032 25 4XX -0.00567 0.00748 -0.00364 -0.00229 -0.00063 26 4YY 0.00143 -0.00155 0.00209 0.00056 0.00204 27 4ZZ -0.00052 -0.00159 0.00341 0.00105 0.00098 28 4XY -0.00286 -0.01268 0.00595 -0.00016 0.00031 29 4XZ -0.00214 -0.00509 0.00267 0.00240 0.00031 30 4YZ 0.00241 0.02117 -0.00408 -0.00022 0.00355 31 3 C 1S -0.01964 -0.03913 0.00119 0.00037 -0.01174 32 2S 0.04467 0.07686 -0.00591 -0.00410 0.01814 33 2PX -0.06148 0.11912 0.07442 0.03503 -0.00410 34 2PY -0.00006 -0.06446 0.00048 0.01623 -0.00907 35 2PZ 0.05098 -0.19248 -0.20316 -0.02442 -0.02227 36 3S 0.05284 0.13118 -0.00420 0.00471 0.08514 37 3PX -0.02741 0.03230 0.01621 0.01108 -0.00799 38 3PY -0.00925 0.00140 0.00218 0.00684 0.02886 39 3PZ 0.01728 -0.05466 -0.07791 -0.00590 -0.00031 40 4XX -0.00562 -0.00751 -0.00364 -0.00229 0.00063 41 4YY 0.00143 0.00157 0.00209 0.00056 -0.00203 42 4ZZ -0.00053 0.00158 0.00341 0.00105 -0.00098 43 4XY 0.00294 -0.01266 -0.00595 0.00017 0.00031 44 4XZ -0.00217 0.00507 0.00267 0.00240 -0.00031 45 4YZ -0.00254 0.02116 0.00408 0.00022 0.00355 46 4 H 1S 0.03418 0.00014 -0.14774 0.00071 0.00001 47 2S 0.02393 0.00010 -0.10842 0.00331 0.00001 48 5 H 1S 0.12957 0.00038 -0.08191 -0.03915 0.00000 49 2S 0.09074 0.00026 -0.05736 -0.03255 0.00000 50 6 O 1S 0.01021 0.01721 -0.01851 -0.00591 0.00590 51 2S -0.02364 -0.03790 0.04252 0.01224 -0.00927 52 2PX 0.12984 -0.22434 -0.19759 -0.04915 -0.02978 53 2PY -0.05504 0.03569 0.03819 -0.01558 0.03585 54 2PZ -0.02750 0.06167 0.09739 0.02815 -0.03727 55 3S -0.04540 -0.08354 0.07692 0.02607 -0.03740 56 3PX 0.06889 -0.11851 -0.10837 -0.02769 -0.02347 57 3PY -0.02784 0.01186 0.01586 -0.01335 0.01958 58 3PZ -0.00904 0.02651 0.05148 0.01713 -0.02474 59 4XX 0.00430 0.00125 -0.00751 -0.00016 0.00020 60 4YY -0.00404 0.00196 0.00337 -0.00143 0.00256 61 4ZZ 0.00296 0.00340 -0.00022 -0.00108 0.00230 62 4XY 0.00542 -0.00935 -0.00788 -0.00224 -0.00096 63 4XZ -0.00456 0.00007 0.00245 0.00178 -0.00047 64 4YZ 0.00088 0.00240 0.00406 0.00080 -0.00167 65 7 O 1S 0.01032 -0.01713 -0.01853 -0.00591 -0.00590 66 2S -0.02389 0.03773 0.04255 0.01225 0.00928 67 2PX 0.12849 0.22516 -0.19755 -0.04916 0.02979 68 2PY 0.05478 0.03600 -0.03812 0.01560 0.03589 69 2PZ -0.02716 -0.06188 0.09738 0.02818 0.03728 70 3S -0.04594 0.08320 0.07700 0.02607 0.03743 71 3PX 0.06818 0.11895 -0.10835 -0.02770 0.02348 72 3PY 0.02775 0.01202 -0.01583 0.01337 0.01960 73 3PZ -0.00890 -0.02659 0.05148 0.01714 0.02475 74 4XX 0.00431 -0.00122 -0.00751 -0.00016 -0.00019 75 4YY -0.00403 -0.00198 0.00336 -0.00143 -0.00256 76 4ZZ 0.00298 -0.00339 -0.00022 -0.00108 -0.00230 77 4XY -0.00536 -0.00938 0.00788 0.00225 -0.00096 78 4XZ -0.00456 -0.00009 0.00245 0.00178 0.00047 79 4YZ -0.00089 0.00240 -0.00406 -0.00080 -0.00168 80 8 C 1S -0.00081 0.00722 0.00408 0.00367 0.00875 81 2S 0.00138 -0.01265 -0.00954 -0.00881 -0.01490 82 2PX 0.20981 -0.00586 0.09193 0.11200 0.02579 83 2PY -0.00032 -0.00188 0.02194 -0.13300 0.01531 84 2PZ 0.13896 0.05312 0.10832 -0.16394 -0.14481 85 3S 0.00490 -0.02626 -0.00948 -0.02054 -0.06316 86 3PX 0.09158 0.00746 0.03532 0.04789 0.00819 87 3PY 0.00053 0.00938 0.00669 -0.06659 0.03969 88 3PZ 0.06138 0.01906 0.05194 -0.07196 -0.06740 89 4XX 0.00866 0.00049 0.00514 -0.00223 -0.00290 90 4YY 0.00003 0.00203 -0.00104 0.00154 0.00510 91 4ZZ -0.00720 -0.00102 -0.00403 0.00299 -0.00019 92 4XY 0.00158 -0.00105 0.00049 0.00198 -0.00143 93 4XZ 0.00240 -0.00244 0.00065 0.00408 0.00623 94 4YZ 0.00200 0.00437 0.00163 -0.00189 -0.00697 95 9 C 1S 0.00348 -0.02704 -0.00008 0.00108 0.02666 96 2S -0.00594 0.05462 0.00165 -0.00167 -0.06291 97 2PX 0.02751 0.02387 0.05387 -0.14836 -0.07353 98 2PY 0.02361 0.03907 0.01061 -0.03109 0.26783 99 2PZ 0.07853 -0.01299 0.02382 0.23034 -0.06608 100 3S -0.01503 0.07817 -0.00698 -0.01372 -0.08741 101 3PX 0.01387 0.00675 0.02310 -0.05356 -0.02932 102 3PY 0.01519 0.00845 0.01335 -0.00545 0.07493 103 3PZ 0.03215 0.00711 0.01203 0.07459 -0.03260 104 4XX 0.00549 -0.00122 0.00108 -0.00397 -0.00213 105 4YY -0.00121 0.00413 -0.00074 -0.00235 0.01220 106 4ZZ -0.00331 -0.00634 -0.00121 0.00492 -0.00201 107 4XY -0.00146 -0.00121 -0.00204 0.00381 0.00061 108 4XZ 0.00088 -0.00059 0.00109 0.00210 0.00072 109 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00284 110 10 C 1S 0.00254 0.02761 -0.00240 -0.00474 0.00868 111 2S -0.00811 -0.05884 0.00486 0.00977 -0.02297 112 2PX 0.02544 0.02545 0.03927 0.00432 -0.08801 113 2PY 0.06140 -0.03349 0.00964 0.19366 0.01388 114 2PZ -0.00821 -0.04839 0.01798 -0.17674 0.17988 115 3S -0.00179 -0.06824 0.00681 0.01262 -0.02897 116 3PX 0.01167 0.00266 0.02088 -0.00358 -0.02636 117 3PY 0.01746 -0.01948 0.00209 0.07020 0.03523 118 3PZ -0.00437 -0.01268 0.00707 -0.06672 0.03024 119 4XX 0.00168 0.00125 0.00048 -0.00201 0.00013 120 4YY -0.00109 0.00304 0.00031 -0.00312 0.00826 121 4ZZ -0.00046 -0.00162 -0.00092 0.00348 -0.00319 122 4XY -0.00029 0.00282 -0.00068 0.00043 -0.00635 123 4XZ -0.00143 0.00226 -0.00274 0.00258 0.00098 124 4YZ -0.00129 -0.00534 -0.00071 -0.00129 0.01035 125 11 C 1S 0.00274 -0.02759 -0.00239 -0.00474 -0.00868 126 2S -0.00854 0.05879 0.00485 0.00976 0.02298 127 2PX 0.02559 -0.02532 0.03927 0.00427 0.08804 128 2PY -0.06117 -0.03388 -0.00963 -0.19374 0.01380 129 2PZ -0.00852 0.04835 0.01797 -0.17665 -0.17990 130 3S -0.00227 0.06823 0.00679 0.01262 0.02898 131 3PX 0.01168 -0.00260 0.02089 -0.00360 0.02638 132 3PY -0.01733 -0.01959 -0.00209 -0.07023 0.03521 133 3PZ -0.00446 0.01266 0.00707 -0.06669 -0.03026 134 4XX 0.00169 -0.00124 0.00048 -0.00201 -0.00013 135 4YY -0.00106 -0.00305 0.00031 -0.00312 -0.00825 136 4ZZ -0.00047 0.00162 -0.00092 0.00348 0.00318 137 4XY 0.00027 0.00282 0.00067 -0.00043 -0.00635 138 4XZ -0.00141 -0.00227 -0.00274 0.00258 -0.00098 139 4YZ 0.00133 -0.00533 0.00071 0.00130 0.01036 140 12 C 1S 0.00329 0.02706 -0.00009 0.00108 -0.02666 141 2S -0.00555 -0.05465 0.00167 -0.00167 0.06291 142 2PX 0.02763 -0.02370 0.05386 -0.14836 0.07359 143 2PY -0.02388 0.03892 -0.01061 0.03122 0.26783 144 2PZ 0.07843 0.01347 0.02383 0.23031 0.06598 145 3S -0.01448 -0.07827 -0.00695 -0.01372 0.08740 146 3PX 0.01390 -0.00666 0.02310 -0.05356 0.02933 147 3PY -0.01525 0.00835 -0.01335 0.00549 0.07494 148 3PZ 0.03218 -0.00691 0.01204 0.07459 0.03257 149 4XX 0.00548 0.00125 0.00108 -0.00397 0.00213 150 4YY -0.00118 -0.00413 -0.00074 -0.00235 -0.01220 151 4ZZ -0.00336 0.00632 -0.00121 0.00491 0.00201 152 4XY 0.00146 -0.00120 0.00204 -0.00381 0.00061 153 4XZ 0.00088 0.00060 0.00109 0.00210 -0.00072 154 4YZ 0.00202 -0.00008 0.00107 0.00380 0.00285 155 13 C 1S -0.00075 -0.00722 0.00409 0.00367 -0.00875 156 2S 0.00126 0.01264 -0.00955 -0.00881 0.01489 157 2PX 0.20972 0.00718 0.09190 0.11203 -0.02578 158 2PY 0.00038 -0.00190 -0.02189 0.13290 0.01533 159 2PZ 0.13931 -0.05226 0.10834 -0.16400 0.14477 160 3S 0.00468 0.02628 -0.00950 -0.02054 0.06315 161 3PX 0.09161 -0.00689 0.03530 0.04791 -0.00818 162 3PY -0.00056 0.00937 -0.00666 0.06654 0.03970 163 3PZ 0.06151 -0.01868 0.05194 -0.07199 0.06737 164 4XX 0.00866 -0.00044 0.00514 -0.00223 0.00290 165 4YY 0.00005 -0.00202 -0.00105 0.00154 -0.00511 166 4ZZ -0.00720 0.00097 -0.00402 0.00299 0.00020 167 4XY -0.00157 -0.00106 -0.00049 -0.00198 -0.00144 168 4XZ 0.00238 0.00245 0.00065 0.00409 -0.00623 169 4YZ -0.00203 0.00436 -0.00163 0.00189 -0.00696 170 14 H 1S 0.13171 -0.00295 0.06573 0.00961 -0.01169 171 2S 0.09852 -0.00501 0.05390 0.01196 -0.00672 172 15 H 1S 0.00509 0.04746 0.00170 -0.01723 0.14876 173 2S 0.00387 0.03230 -0.00269 -0.01649 0.15128 174 16 H 1S 0.00544 -0.04742 0.00171 -0.01723 -0.14875 175 2S 0.00411 -0.03228 -0.00269 -0.01648 -0.15128 176 17 H 1S -0.09817 0.04031 -0.06512 0.05053 -0.07714 177 2S -0.07774 0.03769 -0.04255 0.04873 -0.06553 178 18 H 1S 0.00434 0.06598 0.00440 -0.02100 -0.10618 179 2S 0.00652 0.04511 0.00459 -0.02019 -0.10361 180 19 H 1S 0.00481 -0.06594 0.00442 -0.02100 0.10616 181 2S 0.00683 -0.04507 0.00461 -0.02019 0.10360 182 20 H 1S -0.01817 0.17732 0.09702 0.00890 0.02030 183 2S -0.02869 0.13960 0.07206 0.00584 0.01263 184 21 H 1S -0.01708 -0.17745 0.09698 0.00891 -0.02032 185 2S -0.02783 -0.13979 0.07203 0.00585 -0.01264 186 22 H 1S 0.13165 0.00378 0.06571 0.00961 0.01170 187 2S 0.09846 0.00563 0.05389 0.01196 0.00674 188 23 H 1S -0.09790 -0.04093 -0.06512 0.05053 0.07716 189 2S -0.07750 -0.03818 -0.04255 0.04873 0.06555 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35123 -0.34581 1 1 C 1S 0.01609 0.02995 0.00002 -0.00002 0.02289 2 2S -0.04087 -0.07407 -0.00004 0.00004 -0.05583 3 2PX -0.07046 -0.12796 -0.00006 0.00000 -0.03524 4 2PY -0.00001 -0.00001 0.07739 -0.13481 -0.00009 5 2PZ -0.05927 -0.10355 -0.00005 -0.00013 0.20377 6 3S -0.04017 -0.07740 -0.00005 0.00005 -0.07812 7 3PX -0.02300 -0.05226 -0.00002 0.00001 -0.03720 8 3PY 0.00000 0.00000 0.00730 0.00273 -0.00001 9 3PZ -0.02012 -0.02766 -0.00002 -0.00003 0.05905 10 4XX -0.00216 -0.00366 0.00000 0.00001 -0.01379 11 4YY 0.00706 0.01381 0.00001 -0.00001 0.00258 12 4ZZ -0.00452 -0.00871 -0.00001 -0.00001 0.01487 13 4XY 0.00000 0.00000 0.00322 -0.01641 -0.00001 14 4XZ 0.00715 0.01401 0.00001 0.00001 -0.01271 15 4YZ 0.00000 0.00001 -0.01706 0.01356 0.00001 16 2 C 1S -0.00534 -0.01142 -0.01227 0.01535 -0.00448 17 2S 0.01186 0.02436 0.02576 -0.03470 0.01598 18 2PX 0.06319 0.11958 -0.09596 0.08542 -0.14536 19 2PY -0.11716 -0.23054 0.00433 0.02367 -0.18095 20 2PZ 0.02578 0.04964 -0.04129 -0.07336 -0.07948 21 3S 0.02478 0.04558 0.05290 -0.07135 0.00433 22 3PX 0.03414 0.05481 -0.06071 0.00087 -0.08094 23 3PY -0.02752 -0.05937 -0.02013 0.06542 -0.05887 24 3PZ 0.00507 0.02493 -0.02715 -0.00322 -0.06465 25 4XX -0.00330 -0.00955 0.00704 -0.01074 0.00083 26 4YY 0.00438 0.00880 -0.00350 0.01018 0.00549 27 4ZZ -0.00384 -0.00627 -0.00550 0.00161 -0.01066 28 4XY -0.00344 -0.00531 -0.00403 -0.00057 -0.00014 29 4XZ 0.00491 0.00893 -0.00345 0.00605 0.00358 30 4YZ 0.00192 0.00362 -0.00540 -0.00107 0.00793 31 3 C 1S -0.00534 -0.01142 0.01226 -0.01535 -0.00449 32 2S 0.01186 0.02436 -0.02573 0.03468 0.01602 33 2PX 0.06314 0.11945 0.09606 -0.08524 -0.14548 34 2PY 0.11717 0.23056 0.00459 0.02344 0.18097 35 2PZ 0.02577 0.04959 0.04135 0.07348 -0.07948 36 3S 0.02480 0.04559 -0.05285 0.07137 0.00440 37 3PX 0.03411 0.05473 0.06076 -0.00078 -0.08095 38 3PY 0.02753 0.05938 -0.02006 0.06534 0.05894 39 3PZ 0.00507 0.02489 0.02718 0.00332 -0.06469 40 4XX -0.00330 -0.00954 -0.00705 0.01074 0.00085 41 4YY 0.00438 0.00880 0.00350 -0.01019 0.00548 42 4ZZ -0.00384 -0.00628 0.00549 -0.00159 -0.01066 43 4XY 0.00344 0.00532 -0.00403 -0.00057 0.00014 44 4XZ 0.00491 0.00893 0.00346 -0.00605 0.00358 45 4YZ -0.00192 -0.00362 -0.00540 -0.00107 -0.00793 46 4 H 1S 0.03779 0.06864 0.00003 0.00008 -0.09776 47 2S 0.04369 0.07984 0.00004 0.00007 -0.09746 48 5 H 1S -0.04898 -0.09043 -0.00006 -0.00007 0.12351 49 2S -0.03185 -0.07225 -0.00005 -0.00008 0.13816 50 6 O 1S -0.02070 -0.03800 -0.01965 0.03004 -0.01773 51 2S 0.04029 0.07514 0.03687 -0.06077 0.03504 52 2PX -0.05048 -0.09551 0.08860 0.02293 -0.07137 53 2PY -0.10206 -0.19219 -0.14346 0.33738 -0.12021 54 2PZ 0.04926 0.11001 0.22352 -0.13230 -0.10213 55 3S 0.10017 0.17956 0.09482 -0.10684 0.08837 56 3PX -0.03131 -0.06246 0.06548 0.01557 -0.05531 57 3PY -0.06373 -0.12126 -0.09094 0.22414 -0.07430 58 3PZ 0.02970 0.06848 0.14895 -0.09388 -0.06651 59 4XX 0.00132 0.00310 0.00291 -0.00205 -0.00656 60 4YY -0.00800 -0.01402 -0.00760 0.01584 -0.00857 61 4ZZ -0.00360 -0.00685 -0.00646 0.00015 0.00655 62 4XY -0.00077 -0.00114 0.00273 0.00341 0.00057 63 4XZ 0.00199 0.00374 0.00015 -0.00068 -0.00437 64 4YZ 0.00085 0.00259 0.01086 -0.01029 -0.00482 65 7 O 1S -0.02071 -0.03801 0.01961 -0.03001 -0.01777 66 2S 0.04030 0.07516 -0.03679 0.06072 0.03512 67 2PX -0.05045 -0.09540 -0.08874 -0.02277 -0.07131 68 2PY 0.10208 0.19222 -0.14326 0.33725 0.12059 69 2PZ 0.04936 0.11028 -0.22341 0.13243 -0.10186 70 3S 0.10020 0.17962 -0.09464 0.10671 0.08850 71 3PX -0.03129 -0.06238 -0.06557 -0.01546 -0.05527 72 3PY 0.06374 0.12128 -0.09081 0.22406 0.07456 73 3PZ 0.02976 0.06865 -0.14887 0.09396 -0.06631 74 4XX 0.00132 0.00310 -0.00291 0.00206 -0.00655 75 4YY -0.00800 -0.01402 0.00759 -0.01583 -0.00858 76 4ZZ -0.00360 -0.00686 0.00646 -0.00016 0.00655 77 4XY 0.00077 0.00113 0.00273 0.00341 -0.00057 78 4XZ 0.00199 0.00374 -0.00015 0.00069 -0.00437 79 4YZ -0.00086 -0.00261 0.01086 -0.01030 0.00480 80 8 C 1S -0.01875 0.01127 0.00689 0.00208 -0.00178 81 2S 0.04060 -0.02634 -0.00956 -0.00666 0.00151 82 2PX -0.08388 0.07641 0.16715 0.14336 -0.08422 83 2PY -0.19852 0.13930 0.00470 -0.00124 0.06110 84 2PZ 0.12417 -0.02480 0.11357 0.10301 -0.05852 85 3S 0.07968 -0.03232 -0.06565 -0.00155 0.01410 86 3PX -0.05124 0.03439 0.08251 0.05892 -0.04108 87 3PY -0.08019 0.06415 0.02463 0.00651 0.03079 88 3PZ 0.05450 -0.01567 0.03570 0.05113 -0.02354 89 4XX -0.00295 0.00628 0.00587 0.00633 -0.00832 90 4YY 0.00641 -0.00440 0.00262 0.00034 -0.00195 91 4ZZ -0.00881 0.00108 -0.00715 -0.00657 0.00992 92 4XY 0.00006 0.00015 0.00959 0.00889 -0.00009 93 4XZ -0.00390 0.00250 0.00325 0.00188 -0.00151 94 4YZ 0.00092 0.00023 0.00927 0.00755 -0.00008 95 9 C 1S -0.00040 0.00305 0.00569 0.00696 -0.00638 96 2S 0.00152 -0.00760 -0.01714 -0.01703 0.01793 97 2PX 0.01285 -0.01473 0.06009 0.02596 0.10678 98 2PY -0.02943 0.03139 0.12611 0.03732 -0.02177 99 2PZ -0.03663 -0.02876 0.04265 0.03902 0.07080 100 3S 0.00559 -0.00985 0.02467 -0.02032 0.00484 101 3PX -0.01383 -0.00449 0.05207 0.01228 0.05848 102 3PY -0.01080 -0.00061 0.01706 0.00503 -0.00418 103 3PZ 0.01708 -0.01243 0.03416 0.03626 0.05152 104 4XX 0.00088 0.00260 0.00102 0.00419 -0.00644 105 4YY -0.00270 0.00227 0.00597 0.00114 -0.00453 106 4ZZ 0.00052 -0.00268 -0.00611 -0.00422 0.00654 107 4XY -0.00422 0.00450 -0.00170 -0.00076 -0.00246 108 4XZ -0.00120 -0.00004 0.00078 0.00185 -0.00080 109 4YZ 0.01048 -0.00385 -0.00076 -0.00121 -0.00122 110 10 C 1S 0.01886 -0.00413 0.00774 0.00533 -0.00792 111 2S -0.04386 0.00809 -0.00948 -0.01315 0.01958 112 2PX -0.07037 -0.00827 0.01640 0.01399 0.12820 113 2PY 0.18944 -0.11926 0.00619 -0.00279 0.08255 114 2PZ 0.12419 -0.03034 0.05110 0.00128 0.01023 115 3S -0.06861 0.01612 -0.08487 -0.02845 0.00541 116 3PX -0.02683 -0.01343 0.00884 -0.00314 0.07370 117 3PY 0.05038 -0.03667 0.02489 -0.00253 0.02836 118 3PZ 0.04607 -0.01360 0.05040 0.00508 0.01501 119 4XX 0.00332 -0.00156 0.00136 0.00071 0.00004 120 4YY -0.00574 0.00241 0.00511 0.00115 -0.00060 121 4ZZ 0.00861 -0.00450 -0.00298 -0.00221 -0.00022 122 4XY -0.00132 0.00130 0.00156 0.00126 -0.00261 123 4XZ -0.00520 0.00400 -0.00151 -0.00003 -0.00542 124 4YZ 0.00237 -0.00049 0.00159 -0.00081 -0.00109 125 11 C 1S 0.01887 -0.00412 -0.00775 -0.00532 -0.00793 126 2S -0.04386 0.00809 0.00949 0.01312 0.01960 127 2PX -0.07042 -0.00823 -0.01641 -0.01417 0.12816 128 2PY -0.18937 0.11924 0.00625 -0.00266 -0.08259 129 2PZ 0.12426 -0.03033 -0.05110 -0.00129 0.01029 130 3S -0.06864 0.01604 0.08486 0.02845 0.00544 131 3PX -0.02685 -0.01341 -0.00884 0.00304 0.07370 132 3PY -0.05035 0.03663 0.02489 -0.00249 -0.02838 133 3PZ 0.04610 -0.01357 -0.05040 -0.00510 0.01502 134 4XX 0.00332 -0.00156 -0.00136 -0.00071 0.00004 135 4YY -0.00575 0.00241 -0.00510 -0.00115 -0.00060 136 4ZZ 0.00861 -0.00451 0.00297 0.00221 -0.00022 137 4XY 0.00132 -0.00129 0.00156 0.00126 0.00261 138 4XZ -0.00520 0.00400 0.00151 0.00004 -0.00542 139 4YZ -0.00236 0.00048 0.00160 -0.00081 0.00108 140 12 C 1S -0.00041 0.00306 -0.00568 -0.00695 -0.00640 141 2S 0.00153 -0.00762 0.01712 0.01701 0.01795 142 2PX 0.01288 -0.01469 -0.06008 -0.02609 0.10676 143 2PY 0.02940 -0.03155 0.12608 0.03728 0.02182 144 2PZ -0.03663 -0.02871 -0.04274 -0.03915 0.07073 145 3S 0.00562 -0.00984 -0.02468 0.02032 0.00486 146 3PX -0.01382 -0.00445 -0.05207 -0.01234 0.05846 147 3PY 0.01082 0.00059 0.01707 0.00500 0.00419 148 3PZ 0.01709 -0.01241 -0.03418 -0.03635 0.05146 149 4XX 0.00088 0.00260 -0.00102 -0.00418 -0.00645 150 4YY -0.00271 0.00228 -0.00597 -0.00113 -0.00453 151 4ZZ 0.00053 -0.00269 0.00611 0.00421 0.00655 152 4XY 0.00422 -0.00449 -0.00171 -0.00076 0.00246 153 4XZ -0.00120 -0.00003 -0.00078 -0.00185 -0.00081 154 4YZ -0.01047 0.00385 -0.00075 -0.00121 0.00122 155 13 C 1S -0.01876 0.01127 -0.00688 -0.00208 -0.00178 156 2S 0.04061 -0.02634 0.00954 0.00666 0.00152 157 2PX -0.08382 0.07652 -0.16711 -0.14325 -0.08447 158 2PY 0.19859 -0.13934 0.00465 -0.00120 -0.06113 159 2PZ 0.12410 -0.02468 -0.11359 -0.10293 -0.05866 160 3S 0.07967 -0.03238 0.06563 0.00152 0.01410 161 3PX -0.05121 0.03445 -0.08249 -0.05886 -0.04118 162 3PY 0.08021 -0.06420 0.02461 0.00653 -0.03079 163 3PZ 0.05447 -0.01563 -0.03573 -0.05111 -0.02360 164 4XX -0.00295 0.00628 -0.00587 -0.00632 -0.00834 165 4YY 0.00641 -0.00440 -0.00262 -0.00034 -0.00195 166 4ZZ -0.00881 0.00108 0.00714 0.00655 0.00993 167 4XY -0.00007 -0.00016 0.00959 0.00889 0.00011 168 4XZ -0.00390 0.00250 -0.00325 -0.00189 -0.00151 169 4YZ -0.00093 -0.00023 0.00928 0.00755 0.00010 170 14 H 1S -0.05308 0.06142 0.11844 0.10667 -0.05189 171 2S -0.04645 0.06005 0.11134 0.10377 -0.05387 172 15 H 1S -0.02110 0.01886 0.07141 0.01566 -0.02345 173 2S -0.02028 0.02642 0.07457 0.03212 -0.02579 174 16 H 1S -0.02109 0.01894 -0.07139 -0.01564 -0.02347 175 2S -0.02028 0.02651 -0.07453 -0.03210 -0.02583 176 17 H 1S -0.09377 0.02340 0.10120 0.08864 0.06544 177 2S -0.09648 0.01920 0.09980 0.08337 0.06327 178 18 H 1S 0.12061 -0.04944 -0.01529 0.01172 0.01048 179 2S 0.11933 -0.04868 -0.00097 0.00444 0.01307 180 19 H 1S 0.12062 -0.04946 0.01527 -0.01174 0.01044 181 2S 0.11934 -0.04869 0.00095 -0.00445 0.01305 182 20 H 1S -0.04799 -0.08532 -0.01201 -0.04000 -0.06528 183 2S -0.05589 -0.08501 -0.00472 -0.03841 -0.07199 184 21 H 1S -0.04798 -0.08531 0.01192 0.04007 -0.06524 185 2S -0.05587 -0.08499 0.00462 0.03850 -0.07197 186 22 H 1S -0.05305 0.06151 -0.11842 -0.10660 -0.05207 187 2S -0.04643 0.06012 -0.11131 -0.10371 -0.05405 188 23 H 1S -0.09374 0.02345 -0.10120 -0.08873 0.06530 189 2S -0.09644 0.01926 -0.09981 -0.08346 0.06313 36 37 38 39 40 O O O O O Eigenvalues -- -0.32846 -0.32252 -0.31725 -0.27465 -0.19649 1 1 C 1S 0.00000 0.00000 -0.00622 -0.00533 0.00001 2 2S -0.00001 -0.00001 0.01559 0.01466 -0.00002 3 2PX -0.00004 -0.00001 -0.00816 -0.05043 -0.00004 4 2PY -0.10184 -0.01935 0.00003 0.00001 -0.03320 5 2PZ 0.00000 -0.00001 -0.06967 -0.11488 -0.00002 6 3S -0.00002 -0.00001 0.01869 0.01754 -0.00003 7 3PX -0.00003 -0.00001 0.00537 -0.01866 0.00002 8 3PY -0.00610 0.00209 0.00001 0.00000 -0.04272 9 3PZ 0.00000 0.00000 -0.01476 -0.00292 0.00001 10 4XX 0.00000 0.00000 0.00654 0.01593 0.00001 11 4YY 0.00000 0.00000 -0.00247 -0.00583 0.00000 12 4ZZ 0.00000 0.00000 -0.00532 -0.01156 0.00000 13 4XY -0.01948 -0.00622 0.00000 0.00000 0.00523 14 4XZ 0.00000 0.00000 0.00637 0.01631 0.00001 15 4YZ -0.01354 -0.00626 0.00000 0.00000 0.00904 16 2 C 1S 0.02809 0.00915 -0.00006 -0.00737 0.00321 17 2S -0.06336 -0.02191 -0.00184 0.02129 -0.00201 18 2PX -0.06176 -0.02473 0.05211 0.06482 -0.06604 19 2PY -0.01674 -0.00573 0.06291 0.02474 0.00226 20 2PZ -0.04903 -0.01985 0.03168 0.02870 -0.08602 21 3S -0.09263 -0.02141 -0.00415 -0.00230 -0.02122 22 3PX -0.07199 -0.04402 0.03758 0.05214 -0.05123 23 3PY 0.01203 -0.00497 0.01516 0.00542 -0.04379 24 3PZ -0.01567 0.01210 0.02391 0.01893 -0.05137 25 4XX 0.00884 0.00256 -0.00148 -0.01078 -0.00787 26 4YY 0.00600 0.00211 -0.00266 0.00081 0.00127 27 4ZZ -0.01154 -0.00356 0.00437 0.00765 0.00487 28 4XY -0.01009 -0.00338 -0.00113 0.00056 -0.00409 29 4XZ 0.00530 0.00189 -0.00245 -0.00767 -0.00824 30 4YZ 0.00131 0.00023 -0.00304 -0.00174 -0.00643 31 3 C 1S -0.02810 -0.00916 -0.00004 -0.00736 -0.00320 32 2S 0.06338 0.02192 -0.00187 0.02127 0.00198 33 2PX 0.06174 0.02474 0.05209 0.06480 0.06584 34 2PY -0.01663 -0.00568 -0.06289 -0.02473 0.00232 35 2PZ 0.04906 0.01987 0.03170 0.02872 0.08586 36 3S 0.09266 0.02143 -0.00421 -0.00230 0.02114 37 3PX 0.07199 0.04403 0.03754 0.05210 0.05107 38 3PY 0.01207 -0.00497 -0.01516 -0.00541 -0.04373 39 3PZ 0.01568 -0.01209 0.02393 0.01897 0.05127 40 4XX -0.00884 -0.00256 -0.00148 -0.01078 0.00786 41 4YY -0.00599 -0.00211 -0.00266 0.00081 -0.00127 42 4ZZ 0.01153 0.00356 0.00436 0.00765 -0.00485 43 4XY -0.01009 -0.00338 0.00113 -0.00056 -0.00410 44 4XZ -0.00530 -0.00189 -0.00245 -0.00767 0.00825 45 4YZ 0.00131 0.00023 0.00304 0.00174 -0.00643 46 4 H 1S 0.00002 0.00001 0.04785 0.11333 0.00004 47 2S 0.00002 0.00001 0.05326 0.13730 0.00009 48 5 H 1S -0.00001 -0.00001 -0.04455 -0.09019 -0.00003 49 2S -0.00001 0.00000 -0.05243 -0.13781 -0.00002 50 6 O 1S 0.01643 0.00229 0.00291 -0.00340 0.00913 51 2S -0.03495 -0.00679 -0.00600 0.00398 -0.02173 52 2PX 0.15335 0.06828 0.05098 0.14018 -0.09546 53 2PY 0.22703 0.06458 0.03334 0.02716 -0.02458 54 2PZ 0.26585 0.10531 0.05285 0.18927 -0.11209 55 3S -0.05335 0.00871 -0.01070 0.03364 -0.05330 56 3PX 0.11528 0.05292 0.03705 0.10660 -0.06914 57 3PY 0.15551 0.04774 0.02443 0.03025 -0.02294 58 3PZ 0.18555 0.07192 0.03392 0.12849 -0.09011 59 4XX 0.00405 0.00094 0.00257 0.00356 0.00381 60 4YY 0.01147 0.00270 0.00179 0.00221 -0.00203 61 4ZZ -0.00767 -0.00329 -0.00291 -0.00935 -0.00003 62 4XY 0.00717 0.00339 0.00106 0.00469 -0.00350 63 4XZ -0.00203 -0.00108 0.00090 -0.00012 0.00308 64 4YZ 0.00737 0.00313 0.00243 0.00626 -0.00413 65 7 O 1S -0.01644 -0.00230 0.00292 -0.00340 -0.00914 66 2S 0.03497 0.00680 -0.00602 0.00398 0.02174 67 2PX -0.15337 -0.06830 0.05101 0.14019 0.09559 68 2PY 0.22713 0.06461 -0.03344 -0.02718 -0.02456 69 2PZ -0.26584 -0.10530 0.05292 0.18930 0.11229 70 3S 0.05342 -0.00869 -0.01073 0.03366 0.05331 71 3PX -0.11529 -0.05293 0.03708 0.10661 0.06925 72 3PY 0.15558 0.04776 -0.02450 -0.03027 -0.02292 73 3PZ -0.18555 -0.07192 0.03397 0.12850 0.09028 74 4XX -0.00406 -0.00094 0.00257 0.00355 -0.00381 75 4YY -0.01148 -0.00271 0.00179 0.00221 0.00203 76 4ZZ 0.00767 0.00329 -0.00291 -0.00935 0.00003 77 4XY 0.00717 0.00339 -0.00107 -0.00469 -0.00351 78 4XZ 0.00204 0.00108 0.00090 -0.00013 -0.00308 79 4YZ 0.00737 0.00313 -0.00243 -0.00626 -0.00414 80 8 C 1S -0.00465 0.00714 0.00600 0.00321 0.00760 81 2S 0.00902 -0.01882 -0.01693 -0.00825 -0.01060 82 2PX -0.15293 0.11080 -0.03079 -0.01512 -0.06444 83 2PY 0.00861 -0.01626 0.26996 -0.06320 0.01229 84 2PZ -0.00304 -0.21045 0.02778 -0.04123 -0.04985 85 3S 0.02725 -0.04950 -0.00459 -0.01194 -0.08241 86 3PX -0.08220 0.06674 -0.02643 -0.01010 -0.03325 87 3PY -0.00281 -0.00702 0.13436 -0.04402 0.02245 88 3PZ -0.00676 -0.11144 0.02323 0.00288 -0.01923 89 4XX -0.00659 -0.00251 0.00613 -0.00782 -0.01452 90 4YY 0.00017 -0.00074 -0.01200 0.00201 0.00377 91 4ZZ 0.00369 0.00670 0.00848 0.00560 0.01197 92 4XY -0.00938 0.00665 0.00336 -0.00079 -0.00419 93 4XZ -0.00404 0.00618 -0.00162 0.00110 0.00057 94 4YZ -0.00061 -0.01335 -0.00239 0.00168 -0.00092 95 9 C 1S -0.00831 -0.00159 -0.00140 0.01294 0.01335 96 2S 0.02228 -0.00059 0.00835 -0.02453 -0.02678 97 2PX 0.07253 -0.14619 0.06570 0.10774 0.26170 98 2PY -0.02897 0.02822 -0.19002 0.06200 0.08047 99 2PZ -0.07342 0.21869 0.01472 0.07728 0.14963 100 3S 0.00845 0.04624 -0.01565 -0.06977 -0.05651 101 3PX 0.03483 -0.05215 0.02139 0.06687 0.21438 102 3PY -0.00698 -0.02671 -0.05529 0.06267 0.03315 103 3PZ -0.03594 0.08813 0.01112 0.04906 0.11538 104 4XX -0.00402 -0.00652 0.00653 -0.00235 -0.00660 105 4YY -0.00127 0.00333 -0.02105 0.00185 0.00182 106 4ZZ 0.00331 0.00153 0.01063 0.00494 0.00609 107 4XY -0.00195 0.00372 0.00366 -0.00536 -0.00225 108 4XZ -0.00270 0.00274 -0.00448 0.01141 0.00600 109 4YZ 0.00262 -0.00791 0.00112 -0.00084 -0.00136 110 10 C 1S -0.00562 -0.00160 0.00440 -0.00855 -0.00571 111 2S 0.01403 0.01629 -0.01510 0.00724 0.01368 112 2PX 0.00117 0.05404 -0.01188 0.26888 0.18931 113 2PY 0.00341 0.01733 0.21744 0.00209 0.02684 114 2PZ 0.05926 -0.19793 -0.01171 0.08577 0.03626 115 3S 0.01909 -0.08276 -0.00604 0.06366 -0.02568 116 3PX 0.01693 0.00130 -0.00420 0.17109 0.12804 117 3PY 0.00364 0.04637 0.07764 0.00610 0.05781 118 3PZ 0.01868 -0.02450 -0.01531 0.04368 0.05444 119 4XX -0.00034 -0.00213 0.00234 0.00031 0.00260 120 4YY -0.00066 0.00099 -0.00965 0.00104 0.00290 121 4ZZ 0.00205 -0.00375 0.00974 -0.00653 -0.00803 122 4XY -0.00033 0.00446 -0.00060 -0.00713 0.01348 123 4XZ -0.00395 0.00628 -0.00529 -0.00253 -0.00678 124 4YZ 0.00525 -0.01617 0.00471 -0.00518 0.00060 125 11 C 1S 0.00561 0.00160 0.00440 -0.00855 0.00570 126 2S -0.01402 -0.01629 -0.01510 0.00723 -0.01367 127 2PX -0.00110 -0.05406 -0.01193 0.26888 -0.18942 128 2PY 0.00331 0.01738 -0.21745 -0.00213 0.02690 129 2PZ -0.05925 0.19792 -0.01165 0.08581 -0.03635 130 3S -0.01909 0.08275 -0.00604 0.06366 0.02570 131 3PX -0.01688 -0.00128 -0.00422 0.17109 -0.12813 132 3PY 0.00360 0.04636 -0.07765 -0.00614 0.05784 133 3PZ -0.01867 0.02447 -0.01529 0.04370 -0.05454 134 4XX 0.00034 0.00213 0.00234 0.00031 -0.00259 135 4YY 0.00066 -0.00100 -0.00966 0.00104 -0.00290 136 4ZZ -0.00205 0.00376 0.00974 -0.00653 0.00802 137 4XY -0.00033 0.00446 0.00060 0.00713 0.01348 138 4XZ 0.00395 -0.00629 -0.00529 -0.00254 0.00678 139 4YZ 0.00525 -0.01616 -0.00469 0.00518 0.00061 140 12 C 1S 0.00831 0.00159 -0.00140 0.01294 -0.01334 141 2S -0.02228 0.00059 0.00836 -0.02453 0.02678 142 2PX -0.07248 0.14623 0.06574 0.10774 -0.26163 143 2PY -0.02886 0.02813 0.19001 -0.06200 0.08047 144 2PZ 0.07345 -0.21869 0.01466 0.07730 -0.14967 145 3S -0.00846 -0.04624 -0.01565 -0.06980 0.05646 146 3PX -0.03482 0.05215 0.02140 0.06686 -0.21434 147 3PY -0.00695 -0.02675 0.05529 -0.06267 0.03313 148 3PZ 0.03597 -0.08810 0.01110 0.04909 -0.11539 149 4XX 0.00402 0.00652 0.00653 -0.00235 0.00660 150 4YY 0.00127 -0.00334 -0.02105 0.00185 -0.00182 151 4ZZ -0.00331 -0.00152 0.01063 0.00494 -0.00610 152 4XY -0.00195 0.00372 -0.00368 0.00537 -0.00226 153 4XZ 0.00270 -0.00275 -0.00448 0.01141 -0.00601 154 4YZ 0.00262 -0.00791 -0.00110 0.00084 -0.00136 155 13 C 1S 0.00466 -0.00714 0.00600 0.00321 -0.00760 156 2S -0.00903 0.01881 -0.01693 -0.00825 0.01062 157 2PX 0.15291 -0.11082 -0.03087 -0.01512 0.06440 158 2PY 0.00847 -0.01621 -0.26994 0.06318 0.01228 159 2PZ 0.00303 0.21046 0.02785 -0.04125 0.04985 160 3S -0.02725 0.04950 -0.00458 -0.01192 0.08247 161 3PX 0.08219 -0.06675 -0.02648 -0.01011 0.03324 162 3PY -0.00288 -0.00699 -0.13435 0.04402 0.02243 163 3PZ 0.00677 0.11145 0.02327 0.00287 0.01924 164 4XX 0.00658 0.00252 0.00612 -0.00782 0.01451 165 4YY -0.00017 0.00072 -0.01200 0.00201 -0.00377 166 4ZZ -0.00368 -0.00669 0.00848 0.00560 -0.01196 167 4XY -0.00938 0.00665 -0.00336 0.00080 -0.00420 168 4XZ 0.00404 -0.00619 -0.00162 0.00110 -0.00056 169 4YZ -0.00061 -0.01336 0.00241 -0.00168 -0.00092 170 14 H 1S -0.09796 0.02573 0.04332 -0.04240 -0.08357 171 2S -0.09487 0.02495 0.04678 -0.04276 -0.10281 172 15 H 1S -0.01501 0.02972 -0.15642 0.02272 0.02020 173 2S -0.01831 0.04241 -0.17272 0.02418 0.04837 174 16 H 1S 0.01496 -0.02976 -0.15642 0.02272 -0.02018 175 2S 0.01826 -0.04245 -0.17272 0.02419 -0.04836 176 17 H 1S -0.02861 -0.11875 0.05356 0.01889 -0.06557 177 2S -0.02077 -0.12423 0.05987 0.04916 -0.10788 178 18 H 1S -0.04532 0.12960 0.07676 -0.02526 0.02833 179 2S -0.04318 0.16000 0.08730 -0.02212 0.04490 180 19 H 1S 0.04534 -0.12958 0.07678 -0.02528 -0.02834 181 2S 0.04321 -0.15998 0.08733 -0.02214 -0.04490 182 20 H 1S 0.03691 0.00897 0.02569 0.03208 -0.05694 183 2S 0.01607 -0.01065 0.03068 0.04247 -0.09862 184 21 H 1S -0.03696 -0.00899 0.02571 0.03210 0.05698 185 2S -0.01614 0.01062 0.03069 0.04248 0.09870 186 22 H 1S 0.09797 -0.02571 0.04327 -0.04241 0.08355 187 2S 0.09488 -0.02493 0.04674 -0.04276 0.10275 188 23 H 1S 0.02865 0.11876 0.05351 0.01889 0.06558 189 2S 0.02082 0.12425 0.05982 0.04916 0.10790 41 42 43 44 45 O V V V V Eigenvalues -- -0.19053 -0.00462 0.01542 0.08100 0.10930 1 1 C 1S 0.01260 -0.00372 -0.00001 -0.02417 -0.00004 2 2S -0.03919 0.00995 0.00001 0.04991 0.00008 3 2PX -0.06700 -0.00604 0.00003 0.00160 0.00002 4 2PY -0.00001 0.00003 0.11156 0.00001 0.23877 5 2PZ -0.05250 -0.01231 -0.00001 0.01876 -0.00002 6 3S -0.04481 0.01641 0.00004 0.26700 0.00041 7 3PX 0.03411 -0.01258 0.00006 -0.04370 -0.00004 8 3PY 0.00000 0.00006 0.17689 0.00001 0.61333 9 3PZ 0.02468 0.02010 -0.00001 0.07366 -0.00008 10 4XX 0.01670 -0.00258 0.00000 -0.00503 0.00000 11 4YY -0.00647 0.00086 0.00000 -0.00201 -0.00002 12 4ZZ -0.00605 -0.00137 0.00000 -0.00245 0.00001 13 4XY 0.00000 0.00000 -0.01133 0.00000 -0.01855 14 4XZ 0.01482 -0.00080 0.00000 0.00336 0.00000 15 4YZ -0.00001 0.00000 -0.00442 0.00000 0.00612 16 2 C 1S 0.01540 -0.01254 -0.04275 -0.03551 -0.05557 17 2S -0.03329 0.03735 0.09866 0.06349 0.11698 18 2PX -0.21256 0.14635 0.24261 0.04333 0.03595 19 2PY -0.06650 0.02705 0.07028 0.09703 0.10478 20 2PZ -0.19730 0.09819 0.23157 -0.07924 0.06522 21 3S -0.09780 0.00907 0.17552 0.51314 0.46432 22 3PX -0.16605 0.16567 0.37689 0.06511 0.12720 23 3PY -0.06748 0.00716 0.21109 0.23033 0.23563 24 3PZ -0.13171 0.10719 0.15602 -0.15867 -0.12318 25 4XX -0.01088 -0.00742 -0.00214 -0.00634 -0.01312 26 4YY -0.00048 0.00140 -0.00198 0.00073 0.00057 27 4ZZ 0.01340 -0.00071 -0.00930 -0.00030 -0.00214 28 4XY 0.01253 -0.01300 0.01123 -0.00282 -0.00086 29 4XZ 0.00001 -0.01007 0.00279 0.00198 0.00466 30 4YZ 0.01079 -0.01229 0.01049 0.00174 -0.00005 31 3 C 1S 0.01540 -0.01252 0.04275 -0.03552 0.05561 32 2S -0.03327 0.03732 -0.09868 0.06352 -0.11710 33 2PX -0.21260 0.14633 -0.24257 0.04330 -0.03575 34 2PY 0.06644 -0.02700 0.07024 -0.09705 0.10476 35 2PZ -0.19742 0.09819 -0.23168 -0.07927 -0.06563 36 3S -0.09783 0.00907 -0.17558 0.51320 -0.46434 37 3PX -0.16609 0.16563 -0.37682 0.06518 -0.12652 38 3PY 0.06747 -0.00703 0.21108 -0.23047 0.23570 39 3PZ -0.13180 0.10722 -0.15621 -0.15875 0.12232 40 4XX -0.01089 -0.00742 0.00214 -0.00634 0.01314 41 4YY -0.00048 0.00140 0.00199 0.00073 -0.00059 42 4ZZ 0.01340 -0.00072 0.00930 -0.00029 0.00213 43 4XY -0.01253 0.01299 0.01124 0.00282 -0.00083 44 4XZ 0.00000 -0.01008 -0.00280 0.00198 -0.00468 45 4YZ -0.01078 0.01229 0.01049 -0.00173 -0.00010 46 4 H 1S 0.10154 -0.00931 0.00001 -0.00449 0.00001 47 2S 0.20300 -0.04223 0.00003 -0.11412 -0.00028 48 5 H 1S -0.06849 0.00367 0.00000 -0.01650 0.00004 49 2S -0.08035 0.00110 0.00000 -0.25659 -0.00011 50 6 O 1S -0.00443 -0.00331 -0.01727 0.00686 -0.04749 51 2S 0.00537 0.00139 0.03499 -0.00026 0.08542 52 2PX 0.15719 -0.03345 0.06695 -0.00117 -0.01741 53 2PY -0.01648 0.00731 0.04081 -0.00028 0.07652 54 2PZ 0.22772 -0.08488 0.07225 0.02211 0.01629 55 3S 0.01798 0.05587 0.11901 -0.09207 0.47756 56 3PX 0.13750 -0.02799 0.04508 -0.01873 -0.09573 57 3PY -0.02173 0.02283 0.03201 0.02891 0.13523 58 3PZ 0.18737 -0.09187 0.10361 0.03333 0.01779 59 4XX -0.00402 0.00160 -0.01857 0.00835 -0.02608 60 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 61 4ZZ -0.00012 -0.00503 0.00518 0.00616 -0.01170 62 4XY 0.00711 0.00057 0.00178 -0.00427 -0.00241 63 4XZ 0.00123 0.00053 0.00291 -0.00251 0.00576 64 4YZ 0.00380 0.00122 0.00134 0.00270 -0.00050 65 7 O 1S -0.00443 -0.00330 0.01726 0.00686 0.04743 66 2S 0.00537 0.00135 -0.03499 -0.00026 -0.08530 67 2PX 0.15712 -0.03349 -0.06689 -0.00116 0.01779 68 2PY 0.01650 -0.00730 0.04081 0.00027 0.07648 69 2PZ 0.22758 -0.08489 -0.07227 0.02208 -0.01645 70 3S 0.01799 0.05575 -0.11895 -0.09209 -0.47679 71 3PX 0.13746 -0.02802 -0.04500 -0.01872 0.09632 72 3PY 0.02174 -0.02282 0.03202 -0.02890 0.13509 73 3PZ 0.18725 -0.09188 -0.10364 0.03332 -0.01807 74 4XX -0.00402 0.00161 0.01857 0.00835 0.02606 75 4YY -0.00253 -0.00199 0.00010 0.00586 0.00079 76 4ZZ -0.00013 -0.00502 -0.00518 0.00616 0.01169 77 4XY -0.00711 -0.00057 0.00178 0.00427 -0.00240 78 4XZ 0.00123 0.00053 -0.00291 -0.00251 -0.00577 79 4YZ -0.00379 -0.00122 0.00133 -0.00270 -0.00050 80 8 C 1S -0.01253 -0.00844 0.01422 -0.05479 -0.02463 81 2S 0.02810 0.02009 -0.02699 0.07343 0.02671 82 2PX -0.04457 -0.00879 0.03095 0.02562 -0.01219 83 2PY 0.00138 -0.02693 -0.02455 0.06467 0.06936 84 2PZ 0.02164 0.03617 -0.04195 -0.12769 -0.00594 85 3S 0.08934 0.04316 -0.14074 0.81081 0.42578 86 3PX -0.00907 -0.01202 0.00956 0.07730 0.03802 87 3PY 0.02199 -0.01266 -0.05870 0.21429 0.15328 88 3PZ 0.02239 0.05436 -0.04665 -0.32528 -0.01128 89 4XX -0.00535 -0.01872 0.00159 -0.00644 -0.01584 90 4YY 0.00279 0.00610 -0.00038 0.00136 0.00291 91 4ZZ 0.00248 0.01172 0.00115 -0.00734 0.00782 92 4XY -0.00045 0.00090 0.00141 -0.00219 0.00005 93 4XZ -0.00228 0.00406 0.00232 -0.00375 0.00004 94 4YZ 0.00074 0.00588 -0.00174 0.00940 0.00334 95 9 C 1S -0.00528 0.02783 0.01041 -0.02660 0.00915 96 2S 0.01908 -0.04872 -0.04253 0.04839 -0.02015 97 2PX 0.04868 0.29139 0.02493 0.03294 0.17716 98 2PY 0.00436 0.09087 0.01667 0.08389 0.07818 99 2PZ 0.01289 0.17741 -0.00087 0.01118 0.12587 100 3S -0.02431 -0.21197 0.03630 0.33496 -0.05983 101 3PX 0.02163 0.37351 0.04541 0.01901 0.16864 102 3PY 0.02782 0.10331 0.00023 0.14694 0.16225 103 3PZ 0.03405 0.21137 -0.02560 0.06727 0.27884 104 4XX -0.00180 0.00834 0.00241 -0.00052 0.01077 105 4YY 0.00211 0.00243 -0.00417 -0.00943 -0.00295 106 4ZZ -0.00324 -0.00201 0.00510 0.00484 -0.00554 107 4XY -0.00074 0.00666 -0.00008 0.00460 0.00762 108 4XZ -0.01064 -0.00182 0.02051 -0.00521 -0.01016 109 4YZ -0.00187 0.00214 0.00100 0.00182 0.00537 110 10 C 1S -0.00218 -0.00427 -0.00497 -0.02226 0.02043 111 2S 0.00137 0.01119 0.00501 0.05012 -0.04526 112 2PX -0.15105 -0.16806 0.23527 -0.01643 -0.20748 113 2PY -0.02632 -0.03585 0.00129 0.02029 0.01420 114 2PZ -0.07710 -0.06506 0.11305 0.04494 -0.08040 115 3S -0.00288 0.03430 0.02703 0.18999 -0.19015 116 3PX -0.13446 -0.22130 0.30290 -0.07384 -0.33398 117 3PY -0.02425 -0.01849 0.05339 0.04061 -0.07066 118 3PZ -0.07255 -0.08793 0.15208 0.11421 -0.19119 119 4XX 0.00035 0.00747 0.00040 -0.00270 0.00382 120 4YY 0.00005 0.00489 -0.00189 0.00451 0.00762 121 4ZZ -0.00356 -0.01287 -0.00099 -0.00463 -0.00878 122 4XY 0.00616 0.01705 0.01283 0.00414 -0.00698 123 4XZ -0.00249 -0.01014 0.00094 0.00252 -0.00480 124 4YZ 0.00165 0.00151 0.00534 -0.00838 -0.00502 125 11 C 1S -0.00218 -0.00428 0.00497 -0.02226 -0.02045 126 2S 0.00139 0.01119 -0.00502 0.05012 0.04530 127 2PX -0.15087 -0.16808 -0.23524 -0.01643 0.20737 128 2PY 0.02631 0.03588 0.00130 -0.02027 0.01418 129 2PZ -0.07709 -0.06510 -0.11305 0.04495 0.08046 130 3S -0.00292 0.03435 -0.02704 0.19009 0.19035 131 3PX -0.13433 -0.22133 -0.30283 -0.07383 0.33378 132 3PY 0.02418 0.01856 0.05341 -0.04052 -0.07069 133 3PZ -0.07251 -0.08796 -0.15212 0.11421 0.19136 134 4XX 0.00035 0.00747 -0.00040 -0.00270 -0.00384 135 4YY 0.00006 0.00490 0.00188 0.00452 -0.00762 136 4ZZ -0.00356 -0.01287 0.00099 -0.00464 0.00878 137 4XY -0.00617 -0.01706 0.01283 -0.00414 -0.00699 138 4XZ -0.00250 -0.01013 -0.00094 0.00252 0.00480 139 4YZ -0.00165 -0.00152 0.00534 0.00837 -0.00500 140 12 C 1S -0.00527 0.02783 -0.01041 -0.02660 -0.00914 141 2S 0.01905 -0.04870 0.04253 0.04840 0.02013 142 2PX 0.04891 0.29134 -0.02498 0.03288 -0.17717 143 2PY -0.00443 -0.09087 0.01669 -0.08389 0.07811 144 2PZ 0.01303 0.17747 0.00082 0.01120 -0.12584 145 3S -0.02434 -0.21194 -0.03631 0.33493 0.05992 146 3PX 0.02179 0.37345 -0.04549 0.01891 -0.16844 147 3PY -0.02781 -0.10334 0.00025 -0.14694 0.16191 148 3PZ 0.03416 0.21147 0.02558 0.06732 -0.27862 149 4XX -0.00181 0.00834 -0.00240 -0.00053 -0.01078 150 4YY 0.00211 0.00244 0.00417 -0.00943 0.00296 151 4ZZ -0.00324 -0.00201 -0.00510 0.00484 0.00554 152 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00762 153 4XZ -0.01064 -0.00182 -0.02051 -0.00521 0.01016 154 4YZ 0.00187 -0.00214 0.00101 -0.00181 0.00535 155 13 C 1S -0.01252 -0.00843 -0.01422 -0.05479 0.02472 156 2S 0.02809 0.02008 0.02699 0.07343 -0.02684 157 2PX -0.04462 -0.00878 -0.03096 0.02562 0.01181 158 2PY -0.00137 0.02694 -0.02453 -0.06475 0.06943 159 2PZ 0.02160 0.03616 0.04197 -0.12769 0.00585 160 3S 0.08927 0.04314 0.14073 0.81090 -0.42722 161 3PX -0.00910 -0.01203 -0.00958 0.07725 -0.03914 162 3PY -0.02200 0.01265 -0.05866 -0.21447 0.15374 163 3PZ 0.02239 0.05437 0.04672 -0.32520 0.01098 164 4XX -0.00536 -0.01872 -0.00159 -0.00644 0.01587 165 4YY 0.00279 0.00610 0.00038 0.00135 -0.00292 166 4ZZ 0.00249 0.01172 -0.00115 -0.00734 -0.00782 167 4XY 0.00045 -0.00089 0.00141 0.00219 0.00002 168 4XZ -0.00228 0.00406 -0.00232 -0.00375 -0.00002 169 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00333 170 14 H 1S -0.02465 -0.05665 0.00837 -0.01520 -0.06040 171 2S -0.07219 -0.17616 0.08799 -0.38030 -0.35188 172 15 H 1S 0.01005 0.01404 -0.01526 -0.03105 -0.01496 173 2S 0.00748 0.06146 -0.01896 -0.43944 -0.14716 174 16 H 1S 0.01006 0.01404 0.01526 -0.03105 0.01499 175 2S 0.00753 0.06143 0.01899 -0.43947 0.14695 176 17 H 1S 0.00770 0.02714 -0.00749 -0.03823 -0.02888 177 2S -0.00161 0.12739 -0.03822 -0.80733 0.15954 178 18 H 1S -0.00754 -0.01416 0.01210 -0.03187 -0.00851 179 2S 0.00220 -0.06327 0.04539 -0.35463 -0.11130 180 19 H 1S -0.00751 -0.01415 -0.01209 -0.03187 0.00848 181 2S 0.00225 -0.06325 -0.04536 -0.35460 0.11083 182 20 H 1S 0.02334 0.03620 0.06702 -0.00915 0.03281 183 2S 0.06038 0.08358 0.30324 -0.61212 0.55289 184 21 H 1S 0.02328 0.03619 -0.06706 -0.00914 -0.03294 185 2S 0.06028 0.08351 -0.30333 -0.61192 -0.55400 186 22 H 1S -0.02472 -0.05664 -0.00836 -0.01519 0.06057 187 2S -0.07228 -0.17616 -0.08796 -0.38025 0.35418 188 23 H 1S 0.00765 0.02715 0.00749 -0.03821 0.02882 189 2S -0.00170 0.12740 0.03826 -0.80727 -0.15951 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11968 0.13056 0.13382 0.14569 1 1 C 1S -0.00316 0.05425 -0.10125 0.00012 -0.00006 2 2S 0.00895 -0.08095 0.16328 -0.00019 0.00008 3 2PX -0.02718 0.21304 -0.19178 0.00025 -0.00001 4 2PY -0.00024 0.00006 -0.00002 0.06806 0.30586 5 2PZ 0.00859 -0.11588 0.03258 -0.00003 0.00000 6 3S 0.06199 -0.97802 1.52661 -0.00184 0.00079 7 3PX -0.06535 0.63907 -0.48929 0.00060 -0.00003 8 3PY -0.00064 0.00010 -0.00010 0.13665 0.81918 9 3PZ 0.00289 -0.33863 0.10235 -0.00010 0.00003 10 4XX 0.00534 0.00212 -0.00664 0.00001 -0.00001 11 4YY -0.00963 -0.00042 -0.00382 0.00001 0.00000 12 4ZZ 0.00110 0.01278 -0.01112 0.00001 0.00000 13 4XY 0.00002 -0.00001 0.00000 -0.00363 -0.01787 14 4XZ -0.00215 0.00487 -0.00182 0.00000 0.00000 15 4YZ -0.00001 0.00000 -0.00001 -0.00546 0.01538 16 2 C 1S 0.01710 -0.01317 -0.02084 0.03541 0.01285 17 2S -0.05204 -0.00329 0.05854 -0.04755 -0.00542 18 2PX 0.07308 0.07861 -0.02202 0.07272 -0.23364 19 2PY 0.01127 0.06195 0.03937 -0.01379 0.04604 20 2PZ -0.13409 -0.06377 -0.05418 0.17417 -0.03260 21 3S -0.07605 0.37151 0.28423 -0.59200 -0.34495 22 3PX 0.28602 0.09048 0.03622 -0.03237 -0.45489 23 3PY -0.05823 0.19994 0.14651 -0.06476 0.27771 24 3PZ -0.28754 -0.13989 -0.10107 0.54866 0.03742 25 4XX 0.00936 0.00469 -0.00385 0.00531 0.00111 26 4YY -0.01160 -0.00396 0.00450 0.00684 0.00836 27 4ZZ -0.00142 -0.00130 -0.00115 -0.00194 0.00142 28 4XY -0.01160 -0.00848 -0.00100 0.00188 -0.01041 29 4XZ -0.01184 -0.00134 0.00164 -0.00687 0.00629 30 4YZ 0.01586 0.00297 0.00353 0.00923 0.00107 31 3 C 1S 0.01695 -0.01318 -0.02094 -0.03534 -0.01286 32 2S -0.05174 -0.00327 0.05869 0.04739 0.00544 33 2PX 0.07326 0.07873 -0.02231 -0.07262 0.23348 34 2PY -0.01151 -0.06194 -0.03946 -0.01368 0.04612 35 2PZ -0.13397 -0.06377 -0.05458 -0.17401 0.03275 36 3S -0.07468 0.37168 0.28563 0.59094 0.34501 37 3PX 0.28658 0.09080 0.03608 0.03235 0.45449 38 3PY 0.05768 -0.19994 -0.14688 -0.06433 0.27767 39 3PZ -0.28800 -0.13997 -0.10229 -0.54836 -0.03705 40 4XX 0.00933 0.00469 -0.00386 -0.00530 -0.00112 41 4YY -0.01160 -0.00397 0.00449 -0.00684 -0.00835 42 4ZZ -0.00143 -0.00130 -0.00115 0.00194 -0.00142 43 4XY 0.01159 0.00848 0.00101 0.00188 -0.01042 44 4XZ -0.01183 -0.00135 0.00166 0.00686 -0.00627 45 4YZ -0.01586 -0.00297 -0.00351 0.00924 0.00109 46 4 H 1S 0.01686 0.04023 -0.03993 0.00005 -0.00002 47 2S -0.05557 0.79042 -1.13739 0.00141 -0.00044 48 5 H 1S 0.02153 0.03789 -0.05358 0.00007 -0.00002 49 2S -0.02132 1.01193 -0.97544 0.00114 -0.00048 50 6 O 1S -0.03288 0.00750 0.00925 -0.00804 -0.05792 51 2S 0.05648 -0.01016 0.00261 0.00243 0.07429 52 2PX 0.12576 0.01531 0.02878 -0.01006 -0.13119 53 2PY 0.04953 -0.00429 -0.01263 -0.00664 0.06181 54 2PZ -0.06870 -0.01383 0.01919 0.07469 -0.03538 55 3S 0.38778 -0.12548 -0.13495 0.15803 0.76396 56 3PX 0.19671 -0.02377 0.07945 0.00763 -0.18163 57 3PY 0.11219 -0.04967 -0.01407 0.04149 0.18680 58 3PZ -0.12236 0.03469 0.01701 0.09050 -0.05722 59 4XX -0.01108 -0.00458 0.01304 -0.00734 -0.02295 60 4YY -0.00519 -0.00069 0.00834 -0.00481 -0.01413 61 4ZZ -0.00698 0.00601 0.00611 0.00117 -0.02698 62 4XY 0.00013 -0.00287 -0.00519 0.00271 -0.00142 63 4XZ -0.00289 0.00841 -0.00777 -0.00384 0.00705 64 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00259 65 7 O 1S -0.03298 0.00752 0.00922 0.00801 0.05797 66 2S 0.05667 -0.01020 0.00267 -0.00243 -0.07436 67 2PX 0.12573 0.01537 0.02873 0.01000 0.13116 68 2PY -0.04971 0.00432 0.01256 -0.00668 0.06201 69 2PZ -0.06867 -0.01383 0.01900 -0.07477 0.03547 70 3S 0.38867 -0.12581 -0.13473 -0.15760 -0.76470 71 3PX 0.19647 -0.02371 0.07933 -0.00777 0.18156 72 3PY -0.11247 0.04974 0.01402 0.04145 0.18714 73 3PZ -0.12231 0.03472 0.01677 -0.09061 0.05735 74 4XX -0.01113 -0.00456 0.01304 0.00730 0.02297 75 4YY -0.00518 -0.00069 0.00834 0.00478 0.01415 76 4ZZ -0.00700 0.00602 0.00608 -0.00119 0.02700 77 4XY -0.00013 0.00287 0.00520 0.00270 -0.00142 78 4XZ -0.00288 0.00841 -0.00775 0.00386 -0.00705 79 4YZ 0.00217 -0.00111 0.00023 -0.00054 -0.00259 80 8 C 1S 0.03723 -0.00443 -0.00006 0.05302 -0.02598 81 2S -0.04926 -0.01090 -0.00897 -0.03701 0.04209 82 2PX -0.17729 -0.00100 -0.01681 -0.01331 -0.01042 83 2PY -0.03675 0.02095 0.01261 -0.02200 -0.05921 84 2PZ -0.04578 -0.09440 -0.03317 0.12582 -0.01931 85 3S -0.60951 0.20173 0.10493 -1.06614 0.28578 86 3PX -0.50193 -0.04421 -0.02169 -0.03259 0.03856 87 3PY -0.19729 0.09712 0.09905 0.15692 -0.09427 88 3PZ -0.14690 -0.25356 -0.09386 0.36954 -0.11290 89 4XX 0.01387 -0.00187 -0.00191 -0.00087 0.00495 90 4YY -0.00151 -0.00271 -0.00097 0.00549 -0.01003 91 4ZZ -0.00323 0.00172 0.00367 0.00709 -0.00089 92 4XY 0.01043 0.00390 0.00525 0.00116 -0.00028 93 4XZ 0.00728 -0.00488 -0.00346 0.00108 -0.00277 94 4YZ 0.00675 0.00112 -0.00425 0.00405 -0.00401 95 9 C 1S 0.00072 0.01275 0.02934 0.03308 0.00927 96 2S -0.00704 -0.02576 -0.04275 -0.04896 -0.01065 97 2PX -0.00296 0.05742 0.02782 0.10607 -0.09216 98 2PY 0.03225 -0.05332 -0.09093 -0.11853 -0.12971 99 2PZ 0.02924 0.00673 0.00147 0.06307 -0.06809 100 3S 0.03735 -0.13548 -0.42125 -0.60930 -0.21412 101 3PX 0.10406 0.09766 0.04148 0.20804 -0.16348 102 3PY 0.12174 -0.17230 -0.28535 -0.36169 -0.41642 103 3PZ 0.08932 0.14256 0.09922 -0.05655 -0.06535 104 4XX -0.00617 -0.00253 -0.00027 0.01176 -0.00480 105 4YY 0.00153 0.00837 0.01058 -0.00099 0.00370 106 4ZZ 0.00385 -0.00194 -0.00337 -0.00411 0.00137 107 4XY 0.00610 0.00278 0.00005 0.00299 -0.01106 108 4XZ 0.00075 0.00457 0.00074 0.00074 0.00220 109 4YZ 0.00885 -0.00204 -0.00201 -0.00262 -0.00307 110 10 C 1S -0.01385 0.03205 0.02478 0.00692 0.00055 111 2S 0.02308 -0.05362 -0.02329 -0.00425 0.01580 112 2PX -0.05320 0.07386 0.01653 -0.10034 0.15142 113 2PY 0.00396 -0.07122 -0.06049 -0.03905 -0.03834 114 2PZ 0.02452 -0.10533 -0.09657 -0.08489 0.01517 115 3S 0.16833 -0.61253 -0.45525 -0.15522 -0.26832 116 3PX -0.08477 0.08274 0.08789 -0.10808 0.25743 117 3PY 0.04195 -0.22503 -0.11332 0.09504 0.05005 118 3PZ 0.04925 -0.22018 -0.18133 -0.22107 0.04475 119 4XX -0.00472 0.00250 0.00058 0.00572 0.00037 120 4YY 0.00297 -0.00254 0.00086 -0.00497 -0.00778 121 4ZZ -0.00338 0.00061 0.00589 0.00181 0.00590 122 4XY 0.00456 -0.00162 -0.00314 -0.00427 0.00404 123 4XZ -0.00050 -0.00226 -0.00385 -0.00437 0.00350 124 4YZ -0.00342 0.00885 0.01198 -0.00337 0.00295 125 11 C 1S -0.01380 0.03206 0.02475 -0.00696 -0.00056 126 2S 0.02297 -0.05366 -0.02325 0.00430 -0.01579 127 2PX -0.05365 0.07388 0.01679 0.10033 -0.15141 128 2PY -0.00399 0.07116 0.06035 -0.03917 -0.03833 129 2PZ 0.02437 -0.10538 -0.09639 0.08512 -0.01516 130 3S 0.16795 -0.61253 -0.45492 0.15607 0.26853 131 3PX -0.08552 0.08283 0.08817 0.10799 -0.25738 132 3PY -0.04167 0.22505 0.11337 0.09490 0.04996 133 3PZ 0.04890 -0.22048 -0.18073 0.22145 -0.04478 134 4XX -0.00471 0.00250 0.00057 -0.00572 -0.00037 135 4YY 0.00300 -0.00255 0.00085 0.00496 0.00778 136 4ZZ -0.00340 0.00062 0.00590 -0.00182 -0.00590 137 4XY -0.00454 0.00161 0.00313 -0.00427 0.00404 138 4XZ -0.00051 -0.00227 -0.00384 0.00438 -0.00349 139 4YZ 0.00343 -0.00884 -0.01198 -0.00335 0.00294 140 12 C 1S 0.00073 0.01275 0.02926 -0.03315 -0.00924 141 2S -0.00706 -0.02576 -0.04265 0.04906 0.01059 142 2PX -0.00258 0.05747 0.02758 -0.10618 0.09212 143 2PY -0.03250 0.05329 0.09068 -0.11870 -0.12967 144 2PZ 0.02953 0.00674 0.00127 -0.06305 0.06815 145 3S 0.03751 -0.13558 -0.41983 0.61025 0.21358 146 3PX 0.10433 0.09772 0.04104 -0.20847 0.16333 147 3PY -0.12232 0.17220 0.28470 -0.36219 -0.41623 148 3PZ 0.09010 0.14257 0.09922 0.05643 0.06558 149 4XX -0.00615 -0.00253 -0.00030 -0.01176 0.00480 150 4YY 0.00151 0.00838 0.01058 0.00096 -0.00370 151 4ZZ 0.00385 -0.00195 -0.00336 0.00411 -0.00137 152 4XY -0.00612 -0.00278 -0.00004 0.00300 -0.01107 153 4XZ 0.00072 0.00458 0.00073 -0.00075 -0.00220 154 4YZ -0.00886 0.00203 0.00200 -0.00261 -0.00307 155 13 C 1S 0.03715 -0.00442 -0.00019 -0.05304 0.02596 156 2S -0.04918 -0.01092 -0.00886 0.03705 -0.04206 157 2PX -0.17730 -0.00099 -0.01677 0.01349 0.01031 158 2PY 0.03655 -0.02100 -0.01269 -0.02207 -0.05922 159 2PZ -0.04590 -0.09440 -0.03346 -0.12566 0.01926 160 3S -0.60793 0.20178 0.10748 1.06627 -0.28543 161 3PX -0.50175 -0.04425 -0.02157 0.03304 -0.03879 162 3PY 0.19692 -0.09724 -0.09878 0.15681 -0.09437 163 3PZ -0.14728 -0.25349 -0.09472 -0.36915 0.11277 164 4XX 0.01383 -0.00188 -0.00191 0.00087 -0.00495 165 4YY -0.00151 -0.00271 -0.00097 -0.00548 0.01003 166 4ZZ -0.00321 0.00172 0.00365 -0.00710 0.00089 167 4XY -0.01042 -0.00390 -0.00525 0.00118 -0.00028 168 4XZ 0.00728 -0.00488 -0.00346 -0.00107 0.00277 169 4YZ -0.00676 -0.00112 0.00427 0.00405 -0.00402 170 14 H 1S 0.07129 0.00060 -0.00346 -0.00929 0.01435 171 2S 1.01739 0.05301 0.03074 0.22136 -0.01494 172 15 H 1S 0.00518 0.02760 0.03571 -0.00929 0.03404 173 2S -0.10559 0.34613 0.59692 0.69696 0.59364 174 16 H 1S 0.00514 0.02759 0.03574 0.00921 -0.03404 175 2S -0.10632 0.34604 0.59547 -0.69825 -0.59319 176 17 H 1S -0.03524 -0.01132 0.00881 -0.01974 0.00598 177 2S -0.07480 -0.38612 -0.13385 -0.74389 0.17993 178 18 H 1S -0.01648 0.02482 0.05255 -0.01460 0.00739 179 2S -0.24862 0.75355 0.57809 -0.20889 -0.19655 180 19 H 1S -0.01649 0.02483 0.05258 0.01449 -0.00740 181 2S -0.24879 0.75330 0.57870 0.20774 0.19641 182 20 H 1S -0.03780 -0.02224 -0.01708 -0.00600 0.02944 183 2S -0.34423 -0.46936 -0.37593 -0.74613 -0.07172 184 21 H 1S -0.03771 -0.02225 -0.01703 0.00601 -0.02939 185 2S -0.34258 -0.46913 -0.37406 0.74739 0.07220 186 22 H 1S 0.07114 0.00059 -0.00344 0.00925 -0.01433 187 2S 1.01637 0.05301 0.03012 -0.22218 0.01519 188 23 H 1S -0.03531 -0.01133 0.00886 0.01975 -0.00601 189 2S -0.07402 -0.38617 -0.13208 0.74450 -0.18046 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17163 0.17520 0.18002 1 1 C 1S 0.00442 -0.00007 -0.00754 -0.00637 0.07052 2 2S -0.01547 0.00010 0.00263 -0.00612 -0.10522 3 2PX 0.07297 -0.00017 -0.12310 -0.12106 -0.19839 4 2PY -0.00012 0.17792 -0.00049 0.00008 0.00007 5 2PZ 0.13049 -0.00094 -0.41306 -0.16688 0.12504 6 3S -0.05954 0.00091 0.09823 0.12878 -0.79573 7 3PX 0.17786 -0.00030 -0.28304 -0.24414 -0.66101 8 3PY -0.00033 0.51214 -0.00144 0.00024 0.00032 9 3PZ 0.35731 -0.00253 -1.09114 -0.40163 0.46721 10 4XX -0.00249 -0.00001 -0.00338 -0.00692 0.01580 11 4YY 0.00944 -0.00002 -0.00481 0.00666 0.00932 12 4ZZ -0.00309 0.00003 0.00821 -0.00361 -0.01767 13 4XY 0.00001 -0.01325 0.00003 -0.00001 -0.00001 14 4XZ 0.00537 -0.00001 -0.00770 -0.00052 -0.01193 15 4YZ -0.00001 0.00806 -0.00002 0.00000 0.00000 16 2 C 1S -0.02123 0.02746 0.02064 -0.01724 0.04301 17 2S 0.02522 -0.04267 -0.03554 0.03942 -0.05437 18 2PX -0.12066 -0.09877 0.00964 -0.09299 0.01682 19 2PY 0.00868 0.00985 -0.05544 0.04529 -0.10259 20 2PZ 0.16122 0.05958 0.03258 0.09185 0.04338 21 3S 0.21121 -0.33593 -0.28639 0.16442 -0.81979 22 3PX -0.35909 -0.27955 0.01304 -0.20667 0.05406 23 3PY 0.10539 -0.11318 -0.09360 0.06241 -0.41611 24 3PZ 0.38987 0.26576 0.08830 0.18751 0.11599 25 4XX -0.00627 0.00132 0.00264 -0.00336 0.00193 26 4YY 0.00762 0.01123 0.00104 0.00395 -0.00579 27 4ZZ -0.00236 0.00079 0.00287 0.00047 0.00629 28 4XY 0.00772 -0.00446 0.00418 0.01255 -0.00308 29 4XZ 0.01025 0.00107 -0.00210 0.00986 -0.01423 30 4YZ -0.02215 0.00518 0.00052 -0.01221 -0.00691 31 3 C 1S -0.02121 -0.02736 0.02078 -0.01726 0.04301 32 2S 0.02518 0.04247 -0.03577 0.03945 -0.05440 33 2PX -0.12104 0.09883 0.00906 -0.09301 0.01688 34 2PY -0.00868 0.01018 0.05537 -0.04528 0.10265 35 2PZ 0.16107 -0.05939 0.03283 0.09175 0.04325 36 3S 0.21103 0.33454 -0.28812 0.16471 -0.81948 37 3PX -0.35976 0.27960 0.01141 -0.20656 0.05417 38 3PY -0.10542 -0.11280 0.09409 -0.06250 0.41628 39 3PZ 0.38967 -0.26523 0.08958 0.18709 0.11570 40 4XX -0.00626 -0.00130 0.00265 -0.00337 0.00194 41 4YY 0.00763 -0.01121 0.00110 0.00394 -0.00580 42 4ZZ -0.00236 -0.00078 0.00287 0.00047 0.00629 43 4XY -0.00771 -0.00447 -0.00416 -0.01255 0.00308 44 4XZ 0.01026 -0.00107 -0.00210 0.00986 -0.01424 45 4YZ 0.02215 0.00517 -0.00054 0.01222 0.00691 46 4 H 1S -0.00239 -0.00010 -0.04738 -0.03552 0.00257 47 2S 0.48040 -0.00297 -1.27434 -0.69550 0.15119 48 5 H 1S -0.04098 0.00016 0.06377 -0.01886 -0.02187 49 2S -0.43945 0.00279 1.33668 0.41111 -0.24405 50 6 O 1S 0.04132 -0.02954 0.00064 0.02129 -0.06016 51 2S -0.06299 0.02365 -0.00541 -0.03271 0.07899 52 2PX -0.14663 -0.09033 0.05115 -0.07096 -0.00159 53 2PY -0.05487 0.04934 -0.02118 -0.03353 0.15638 54 2PZ 0.06715 0.00659 0.04635 0.10627 -0.04961 55 3S -0.52649 0.45451 -0.01521 -0.27151 0.82282 56 3PX -0.28346 -0.11345 0.10783 -0.12202 0.00568 57 3PY -0.13711 0.13173 -0.05356 -0.05462 0.33448 58 3PZ 0.11170 0.02680 0.11779 0.18298 -0.11760 59 4XX 0.01231 -0.01950 -0.00111 0.01186 -0.02085 60 4YY 0.00955 -0.01027 0.00081 0.00216 -0.01448 61 4ZZ 0.01411 -0.01685 -0.00627 0.00636 -0.02865 62 4XY 0.00208 -0.00140 -0.00255 0.00071 0.01101 63 4XZ 0.00267 0.00322 0.00603 -0.00121 -0.00631 64 4YZ 0.00645 -0.00314 -0.00904 -0.00288 -0.00413 65 7 O 1S 0.04127 0.02959 0.00047 0.02131 -0.06012 66 2S -0.06294 -0.02374 -0.00527 -0.03274 0.07894 67 2PX -0.14676 0.09064 0.05064 -0.07089 -0.00159 68 2PY 0.05482 0.04963 0.02092 0.03357 -0.15634 69 2PZ 0.06708 -0.00644 0.04636 0.10622 -0.04960 70 3S -0.52589 -0.45522 -0.01262 -0.27194 0.82225 71 3PX -0.28362 0.11408 0.10718 -0.12193 0.00570 72 3PY 0.13696 0.13239 0.05283 0.05475 -0.33433 73 3PZ 0.11162 -0.02635 0.11784 0.18291 -0.11763 74 4XX 0.01230 0.01950 -0.00122 0.01187 -0.02083 75 4YY 0.00954 0.01029 0.00075 0.00216 -0.01447 76 4ZZ 0.01408 0.01684 -0.00637 0.00637 -0.02863 77 4XY -0.00208 -0.00138 0.00256 -0.00071 -0.01101 78 4XZ 0.00268 -0.00318 0.00605 -0.00121 -0.00631 79 4YZ -0.00644 -0.00311 0.00906 0.00288 0.00413 80 8 C 1S -0.01074 0.05972 -0.03704 0.05096 -0.02093 81 2S 0.02907 -0.06955 0.04119 -0.04423 0.02067 82 2PX -0.16783 -0.00214 -0.04062 -0.02774 0.05101 83 2PY -0.01198 0.10945 0.04017 -0.07639 0.03214 84 2PZ -0.10777 0.02442 -0.01881 -0.08720 -0.11756 85 3S 0.06441 -0.95525 0.64704 -0.93401 0.43761 86 3PX -0.38129 0.03112 -0.19234 0.05636 0.02893 87 3PY 0.08429 0.26395 0.22652 -0.37189 0.11629 88 3PZ -0.28479 0.12401 0.02856 -0.31525 -0.33897 89 4XX -0.00288 -0.00092 -0.00005 0.00074 0.00760 90 4YY 0.00658 0.01881 0.00255 -0.00023 -0.00020 91 4ZZ -0.00427 -0.00752 -0.00906 0.01051 -0.01177 92 4XY 0.00818 -0.00197 0.00514 -0.00842 -0.00143 93 4XZ 0.00306 0.00186 0.00620 -0.00949 -0.00331 94 4YZ 0.00234 0.00189 -0.00162 0.01453 0.00899 95 9 C 1S 0.03876 -0.02848 0.04042 -0.07649 -0.01470 96 2S -0.06680 0.02448 -0.04769 0.08620 0.03569 97 2PX 0.03508 -0.03433 -0.03627 0.11272 0.00562 98 2PY -0.03048 0.14302 -0.00905 0.06736 0.00107 99 2PZ 0.03291 -0.05720 0.03588 -0.03706 -0.02019 100 3S -0.55921 0.60784 -0.70687 1.35135 0.17769 101 3PX 0.14154 -0.00735 -0.14259 0.28853 0.01958 102 3PY -0.20843 0.38601 0.01153 0.23093 0.04176 103 3PZ 0.02808 -0.27369 0.09550 -0.10229 -0.03389 104 4XX 0.00246 -0.00113 0.00292 -0.00414 -0.01037 105 4YY -0.00340 -0.00827 -0.00320 -0.00282 0.00550 106 4ZZ 0.00725 0.00254 0.00819 -0.00835 0.00294 107 4XY 0.00531 0.00536 0.00064 0.00397 0.00650 108 4XZ -0.00004 -0.00374 -0.00168 0.00430 -0.00254 109 4YZ 0.00441 -0.00872 0.00163 -0.00136 -0.00440 110 10 C 1S -0.01638 -0.04672 -0.02160 0.03038 0.01225 111 2S 0.01239 0.06384 0.03359 -0.05109 0.02418 112 2PX -0.00417 -0.02724 0.01576 -0.00049 0.03379 113 2PY 0.03527 0.05593 0.03171 -0.05925 -0.03631 114 2PZ 0.00910 0.08521 0.00787 -0.01681 -0.08866 115 3S 0.32951 0.90986 0.32087 -0.51923 -0.33594 116 3PX -0.03720 -0.13759 0.00801 -0.02161 0.08911 117 3PY 0.18551 0.00838 0.13190 -0.27094 -0.13016 118 3PZ 0.03133 0.32747 -0.01946 -0.02326 -0.14663 119 4XX 0.00118 -0.00187 -0.00199 0.00390 -0.00258 120 4YY 0.00076 0.00016 0.00345 -0.00457 0.00515 121 4ZZ -0.00532 -0.00330 -0.00519 0.00214 0.00787 122 4XY 0.00298 -0.00104 -0.00295 0.00874 -0.00001 123 4XZ 0.00499 0.00128 0.00382 -0.00319 -0.00110 124 4YZ 0.00218 0.00103 -0.00154 -0.00329 0.00655 125 11 C 1S -0.01641 0.04657 -0.02182 0.03043 0.01227 126 2S 0.01244 -0.06363 0.03389 -0.05117 0.02412 127 2PX -0.00402 0.02733 0.01567 -0.00042 0.03383 128 2PY -0.03526 0.05564 -0.03198 0.05929 0.03632 129 2PZ 0.00920 -0.08514 0.00831 -0.01691 -0.08872 130 3S 0.32992 -0.90749 0.32529 -0.52013 -0.33640 131 3PX -0.03706 0.13759 0.00742 -0.02134 0.08928 132 3PY -0.18551 0.00716 -0.13190 0.27103 0.13018 133 3PZ 0.03167 -0.32746 -0.01788 -0.02373 -0.14690 134 4XX 0.00118 0.00186 -0.00200 0.00390 -0.00258 135 4YY 0.00075 -0.00014 0.00345 -0.00456 0.00514 136 4ZZ -0.00532 0.00326 -0.00520 0.00215 0.00788 137 4XY -0.00299 -0.00102 0.00296 -0.00875 0.00001 138 4XZ 0.00500 -0.00125 0.00383 -0.00318 -0.00110 139 4YZ -0.00219 0.00103 0.00153 0.00330 -0.00655 140 12 C 1S 0.03874 0.02877 0.04027 -0.07648 -0.01470 141 2S -0.06677 -0.02484 -0.04755 0.08621 0.03570 142 2PX 0.03493 0.03411 -0.03647 0.11270 0.00559 143 2PY 0.03049 0.14314 0.00837 -0.06731 -0.00097 144 2PZ 0.03277 0.05737 0.03557 -0.03698 -0.02021 145 3S -0.55888 -0.61283 -0.70380 1.35095 0.17750 146 3PX 0.14140 0.00651 -0.14270 0.28834 0.01958 147 3PY 0.20842 0.38634 -0.01340 -0.23088 -0.04157 148 3PZ 0.02775 0.27413 0.09408 -0.10188 -0.03380 149 4XX 0.00244 0.00115 0.00291 -0.00415 -0.01038 150 4YY -0.00340 0.00824 -0.00324 -0.00281 0.00551 151 4ZZ 0.00726 -0.00249 0.00820 -0.00835 0.00293 152 4XY -0.00531 0.00536 -0.00067 -0.00396 -0.00650 153 4XZ -0.00003 0.00373 -0.00170 0.00430 -0.00253 154 4YZ -0.00440 -0.00874 -0.00158 0.00135 0.00440 155 13 C 1S -0.01072 -0.05994 -0.03674 0.05089 -0.02091 156 2S 0.02905 0.06980 0.04084 -0.04417 0.02065 157 2PX -0.16783 0.00187 -0.04063 -0.02773 0.05095 158 2PY 0.01197 0.10919 -0.04070 0.07645 -0.03210 159 2PZ -0.10779 -0.02450 -0.01867 -0.08730 -0.11752 160 3S 0.06413 0.95918 0.64230 -0.93274 0.43720 161 3PX -0.38129 -0.03228 -0.19220 0.05633 0.02873 162 3PY -0.08429 0.26244 -0.22774 0.37208 -0.11628 163 3PZ -0.28483 -0.12373 0.02928 -0.31560 -0.33891 164 4XX -0.00287 0.00091 -0.00005 0.00075 0.00761 165 4YY 0.00658 -0.01879 0.00265 -0.00026 -0.00021 166 4ZZ -0.00428 0.00746 -0.00910 0.01052 -0.01175 167 4XY -0.00817 -0.00201 -0.00513 0.00841 0.00143 168 4XZ 0.00307 -0.00182 0.00621 -0.00950 -0.00331 169 4YZ -0.00235 0.00193 0.00161 -0.01452 -0.00899 170 14 H 1S 0.02809 0.00550 0.02547 -0.01986 0.02744 171 2S 0.59841 0.20415 -0.04864 0.47475 -0.12272 172 15 H 1S -0.00682 -0.05583 -0.00717 -0.03204 0.01180 173 2S 0.46499 -0.83151 0.26105 -0.79377 -0.11462 174 16 H 1S -0.00681 0.05581 -0.00745 -0.03199 0.01183 175 2S 0.46483 0.83370 0.25688 -0.79331 -0.11420 176 17 H 1S -0.02559 0.01221 -0.01906 -0.01221 -0.06975 177 2S -0.58048 -0.31368 -0.39146 0.07944 -0.69709 178 18 H 1S -0.01829 0.02207 -0.02954 0.00954 0.03445 179 2S -0.27560 0.76793 -0.23762 0.42949 0.44762 180 19 H 1S -0.01827 -0.02225 -0.02943 0.00953 0.03443 181 2S -0.27528 -0.76982 -0.23402 0.42865 0.44708 182 20 H 1S 0.04298 -0.00059 0.02130 0.03371 0.07040 183 2S 0.39998 -0.48606 0.35846 0.12657 0.82479 184 21 H 1S 0.04299 0.00065 0.02130 0.03371 0.07039 185 2S 0.39995 0.48788 0.35604 0.12707 0.82500 186 22 H 1S 0.02814 -0.00536 0.02550 -0.01985 0.02746 187 2S 0.59866 -0.20449 -0.04761 0.47460 -0.12222 188 23 H 1S -0.02557 -0.01229 -0.01900 -0.01220 -0.06977 189 2S -0.58051 0.31165 -0.39303 0.07993 -0.69729 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21253 0.24289 0.24318 1 1 C 1S 0.00004 -0.00002 -0.11815 -0.00804 -0.00009 2 2S -0.00006 0.00003 0.18979 0.02430 0.00026 3 2PX -0.00008 0.00006 0.23632 0.03433 0.00037 4 2PY -0.02586 0.03033 -0.00009 0.00060 -0.05932 5 2PZ 0.00003 -0.00003 0.00919 -0.04413 -0.00046 6 3S -0.00046 0.00027 1.61072 0.09550 0.00116 7 3PX -0.00028 0.00018 0.92974 0.05253 0.00065 8 3PY 0.01436 0.21560 -0.00054 0.00203 -0.20286 9 3PZ 0.00013 -0.00010 -0.10402 -0.11740 -0.00125 10 4XX 0.00000 0.00000 -0.00116 0.00294 0.00003 11 4YY 0.00001 -0.00001 -0.02810 -0.00802 -0.00009 12 4ZZ -0.00001 0.00001 0.02833 0.00730 0.00008 13 4XY -0.00037 -0.00228 0.00001 -0.00006 0.00526 14 4XZ 0.00000 0.00000 0.01323 0.00177 0.00002 15 4YZ 0.00532 0.00119 0.00000 -0.00001 0.00038 16 2 C 1S -0.05192 0.00388 0.04855 0.01500 -0.01191 17 2S 0.07148 -0.03036 -0.09898 -0.03179 0.03511 18 2PX -0.05309 -0.04204 0.06713 0.04187 -0.02915 19 2PY 0.01400 -0.02040 -0.14947 -0.03629 0.03066 20 2PZ -0.14401 -0.00058 0.03278 -0.03322 -0.03738 21 3S 0.84142 0.21120 -0.67243 -0.15798 0.05328 22 3PX 0.08780 -0.06397 0.07700 -0.00380 -0.09262 23 3PY 0.06126 -0.31903 -0.25525 -0.04414 0.19809 24 3PZ -0.42794 0.03415 0.02925 -0.02679 -0.11226 25 4XX -0.00322 0.00275 0.00243 0.00304 -0.00189 26 4YY -0.01197 0.00214 0.00276 -0.00135 0.00171 27 4ZZ -0.00084 -0.00233 0.00043 0.00116 0.00063 28 4XY -0.00185 -0.00137 -0.01312 -0.00720 0.00065 29 4XZ 0.00345 -0.00009 -0.00097 -0.00154 0.00570 30 4YZ -0.00719 0.00171 0.00855 0.00374 -0.00254 31 3 C 1S 0.05190 -0.00384 0.04858 0.01472 0.01221 32 2S -0.07144 0.03027 -0.09902 -0.03100 -0.03575 33 2PX 0.05302 0.04207 0.06703 0.04121 0.03002 34 2PY 0.01398 -0.02029 0.14945 0.03563 0.03143 35 2PZ 0.14403 0.00066 0.03289 -0.03411 0.03667 36 3S -0.84131 -0.21177 -0.67289 -0.15620 -0.05647 37 3PX -0.08793 0.06399 0.07659 -0.00560 0.09254 38 3PY 0.06130 -0.31878 0.25532 0.04008 0.19894 39 3PZ 0.42799 -0.03399 0.02951 -0.02961 0.11165 40 4XX 0.00322 -0.00274 0.00243 0.00300 0.00196 41 4YY 0.01197 -0.00214 0.00277 -0.00132 -0.00173 42 4ZZ 0.00084 0.00233 0.00043 0.00118 -0.00061 43 4XY -0.00186 -0.00137 0.01313 0.00719 0.00080 44 4XZ -0.00345 0.00008 -0.00096 -0.00141 -0.00573 45 4YZ -0.00718 0.00172 -0.00856 -0.00368 -0.00262 46 4 H 1S -0.00001 0.00000 0.04470 0.00893 0.00010 47 2S 0.00006 -0.00004 0.01805 -0.08185 -0.00085 48 5 H 1S -0.00001 0.00003 0.04832 0.02837 0.00030 49 2S 0.00002 0.00003 -0.49732 0.11631 0.00118 50 6 O 1S -0.00305 -0.00578 0.03324 -0.00516 0.00174 51 2S 0.00960 0.00169 -0.03137 0.02443 0.00511 52 2PX 0.00771 -0.03864 0.16273 0.06624 0.05291 53 2PY 0.02387 0.01748 -0.21559 -0.02119 -0.01330 54 2PZ -0.04718 0.01207 -0.13277 -0.01016 -0.03873 55 3S 0.00505 0.11753 -0.53513 0.00074 -0.04983 56 3PX -0.00161 -0.06961 0.31846 0.08501 0.08261 57 3PY 0.00419 0.06785 -0.47997 -0.03366 -0.04660 58 3PZ -0.07383 0.01832 -0.23580 -0.02487 -0.07583 59 4XX 0.00324 -0.00255 0.00765 -0.00209 0.00450 60 4YY 0.00282 0.00024 0.01361 0.00674 0.00188 61 4ZZ -0.00686 -0.00603 0.01908 0.00284 0.00114 62 4XY -0.00372 -0.00213 -0.00367 -0.00089 0.00090 63 4XZ 0.00372 0.00093 0.01159 0.00225 0.00078 64 4YZ 0.00211 0.00104 0.00748 0.00186 -0.00034 65 7 O 1S 0.00302 0.00580 0.03318 -0.00513 -0.00184 66 2S -0.00958 -0.00172 -0.03132 0.02456 -0.00461 67 2PX -0.00781 0.03872 0.16264 0.06732 -0.05150 68 2PY 0.02375 0.01758 0.21554 0.02145 -0.01281 69 2PZ 0.04724 -0.01214 -0.13277 -0.01100 0.03849 70 3S -0.00468 -0.11768 -0.53424 -0.00032 0.04966 71 3PX 0.00142 0.06978 0.31827 0.08660 -0.08079 72 3PY 0.00392 0.06808 0.47971 0.03458 -0.04579 73 3PZ 0.07392 -0.01842 -0.23578 -0.02647 0.07528 74 4XX -0.00324 0.00254 0.00763 -0.00199 -0.00454 75 4YY -0.00282 -0.00024 0.01360 0.00679 -0.00174 76 4ZZ 0.00685 0.00603 0.01905 0.00286 -0.00108 77 4XY -0.00373 -0.00213 0.00368 0.00087 0.00091 78 4XZ -0.00372 -0.00092 0.01159 0.00227 -0.00073 79 4YZ 0.00212 0.00104 -0.00748 -0.00186 -0.00038 80 8 C 1S 0.09117 0.02790 -0.00942 0.04394 0.05520 81 2S -0.06290 -0.07103 0.00258 -0.02764 -0.06326 82 2PX -0.17537 -0.00053 0.02540 0.09763 0.20252 83 2PY 0.03148 -0.07780 0.01903 -0.03996 0.25378 84 2PZ -0.05796 0.00876 -0.05159 -0.06877 0.02291 85 3S -1.81718 -0.05394 0.24858 -0.97630 -0.91429 86 3PX -0.49538 -0.16656 -0.04137 0.63510 0.81747 87 3PY 0.46510 -0.46369 0.02964 -0.24495 1.08483 88 3PZ -0.37423 0.19106 -0.10865 -0.64569 0.05603 89 4XX 0.00349 0.00390 0.00459 0.01000 -0.00590 90 4YY 0.01318 0.00020 -0.00162 -0.00192 0.02272 91 4ZZ 0.00485 0.00575 -0.00572 0.00023 -0.00880 92 4XY -0.00358 -0.00078 -0.00327 -0.00847 0.00640 93 4XZ -0.00232 -0.00509 0.00018 -0.02492 -0.00676 94 4YZ -0.00325 0.00259 0.00856 0.01166 -0.00209 95 9 C 1S 0.00059 -0.05803 -0.01859 -0.03466 -0.01160 96 2S -0.01448 0.11048 0.02456 0.04147 0.03799 97 2PX -0.00347 -0.02136 0.01884 0.15793 -0.02777 98 2PY -0.07828 0.07860 0.04654 -0.20933 -0.05671 99 2PZ -0.04755 0.00386 -0.00179 -0.12850 -0.03740 100 3S 0.01019 0.53240 0.29969 0.60559 -0.07867 101 3PX 0.26921 -0.18456 -0.08922 0.65776 -0.02902 102 3PY -0.34017 0.71468 0.20174 -1.02015 -0.15034 103 3PZ -0.01902 0.06248 0.07292 -0.59085 -0.44377 104 4XX -0.00408 -0.00397 -0.00437 -0.00473 0.00315 105 4YY 0.00064 0.00247 -0.00223 -0.00068 -0.00229 106 4ZZ 0.00293 -0.01010 0.00201 0.00088 -0.00223 107 4XY 0.00897 -0.00171 0.00236 0.00644 0.00670 108 4XZ -0.00161 0.00982 0.00093 -0.00057 -0.00080 109 4YZ -0.00412 0.00893 -0.00325 -0.00334 -0.02066 110 10 C 1S -0.01356 0.08144 0.00851 -0.01342 -0.00895 111 2S 0.01510 -0.15594 -0.01262 0.02830 0.01013 112 2PX -0.01892 0.06570 0.04558 -0.04114 0.11672 113 2PY -0.02538 -0.03856 -0.02355 0.10181 -0.06106 114 2PZ -0.03706 -0.07642 -0.03241 0.09082 -0.09024 115 3S 0.07308 -0.80310 -0.24597 0.48941 0.29836 116 3PX -0.09669 0.45253 0.04765 -0.27525 0.33315 117 3PY -0.04507 -0.40577 -0.14577 0.40924 -0.31237 118 3PZ -0.02034 -0.68197 -0.06213 0.41346 -0.47630 119 4XX -0.00275 -0.00136 0.00255 -0.00208 -0.00239 120 4YY -0.00809 0.01526 -0.00032 -0.00924 -0.00684 121 4ZZ 0.00074 0.00357 -0.00317 0.01502 0.00910 122 4XY -0.00094 0.00452 0.00131 0.00564 0.00500 123 4XZ 0.00206 0.00025 0.00111 -0.00852 0.00085 124 4YZ 0.00087 -0.00605 -0.00087 0.00948 -0.00344 125 11 C 1S 0.01356 -0.08143 0.00855 -0.01362 0.00867 126 2S -0.01508 0.15593 -0.01269 0.02851 -0.00956 127 2PX 0.01891 -0.06566 0.04567 -0.03884 -0.11755 128 2PY -0.02537 -0.03849 0.02355 -0.10041 -0.06305 129 2PZ 0.03705 0.07640 -0.03242 0.08915 0.09206 130 3S -0.07304 0.80288 -0.24615 0.49588 -0.28823 131 3PX 0.09667 -0.45264 0.04803 -0.26879 -0.33875 132 3PY -0.04513 -0.40525 0.14602 -0.40224 -0.32033 133 3PZ 0.02032 0.68211 -0.06243 0.40442 0.48461 134 4XX 0.00274 0.00136 0.00256 -0.00213 0.00235 135 4YY 0.00810 -0.01527 -0.00032 -0.00940 0.00665 136 4ZZ -0.00073 -0.00357 -0.00317 0.01521 -0.00880 137 4XY -0.00094 0.00451 -0.00132 -0.00575 0.00489 138 4XZ -0.00206 -0.00026 0.00112 -0.00851 -0.00103 139 4YZ 0.00086 -0.00605 0.00087 -0.00940 -0.00364 140 12 C 1S -0.00057 0.05801 -0.01863 -0.03493 0.01090 141 2S 0.01448 -0.11046 0.02462 0.04227 -0.03714 142 2PX 0.00344 0.02142 0.01881 0.15741 0.03096 143 2PY -0.07824 0.07857 -0.04663 0.21036 -0.05246 144 2PZ 0.04760 -0.00390 -0.00179 -0.12938 0.03480 145 3S -0.01039 -0.53205 0.30032 0.60472 0.09075 146 3PX -0.26920 0.18477 -0.08954 0.65728 0.04232 147 3PY -0.34002 0.71455 -0.20215 1.02263 -0.12953 148 3PZ 0.01913 -0.06277 0.07283 -0.60029 0.43171 149 4XX 0.00408 0.00397 -0.00437 -0.00467 -0.00324 150 4YY -0.00064 -0.00246 -0.00223 -0.00071 0.00226 151 4ZZ -0.00293 0.01010 0.00200 0.00082 0.00227 152 4XY 0.00897 -0.00173 -0.00236 -0.00656 0.00657 153 4XZ 0.00161 -0.00981 0.00094 -0.00058 0.00078 154 4YZ -0.00412 0.00894 0.00325 0.00375 -0.02059 155 13 C 1S -0.09119 -0.02791 -0.00941 0.04507 -0.05430 156 2S 0.06293 0.07103 0.00255 -0.02892 0.06268 157 2PX 0.17537 0.00054 0.02550 0.10188 -0.20046 158 2PY 0.03147 -0.07782 -0.01906 0.03502 0.25455 159 2PZ 0.05791 -0.00881 -0.05152 -0.06806 -0.02445 160 3S 1.81744 0.05406 0.24867 -0.99497 0.89436 161 3PX 0.49540 0.16649 -0.04092 0.65243 -0.80430 162 3PY 0.46514 -0.46382 -0.02949 0.22348 1.08966 163 3PZ 0.37384 -0.19106 -0.10827 -0.64363 -0.06972 164 4XX -0.00349 -0.00390 0.00460 0.00989 0.00610 165 4YY -0.01319 -0.00020 -0.00162 -0.00148 -0.02276 166 4ZZ -0.00485 -0.00576 -0.00571 0.00007 0.00880 167 4XY -0.00358 -0.00077 0.00327 0.00831 0.00657 168 4XZ 0.00232 0.00509 0.00018 -0.02506 0.00625 169 4YZ -0.00325 0.00258 -0.00857 -0.01162 -0.00231 170 14 H 1S 0.00808 0.01988 0.01891 -0.04106 -0.04963 171 2S 1.16689 0.37624 -0.02314 -0.12659 -0.96519 172 15 H 1S -0.00845 -0.03282 -0.01908 0.00887 -0.02678 173 2S 0.36731 -1.00407 -0.35726 0.93265 0.07454 174 16 H 1S 0.00847 0.03281 -0.01912 0.00840 0.02695 175 2S -0.36716 1.00386 -0.35807 0.93388 -0.05562 176 17 H 1S 0.00073 -0.02882 -0.03634 -0.07084 0.02520 177 2S -0.04345 -0.42300 -0.30454 -0.11387 -0.15198 178 18 H 1S -0.00209 -0.04002 -0.00957 0.03923 -0.01398 179 2S -0.02004 -1.34321 0.25808 -0.76582 -0.68147 180 19 H 1S 0.00210 0.04001 -0.00958 0.03891 0.01477 181 2S 0.02008 1.34342 0.25748 -0.77898 0.66585 182 20 H 1S 0.02924 -0.00181 -0.02291 -0.00272 0.01254 183 2S 0.86398 -0.15922 0.60092 0.08202 0.27219 184 21 H 1S -0.02918 0.00182 -0.02289 -0.00242 -0.01258 185 2S -0.86394 0.15987 0.60033 0.08839 -0.27054 186 22 H 1S -0.00807 -0.01986 0.01890 -0.04205 0.04879 187 2S -1.16693 -0.37619 -0.02358 -0.14667 0.96244 188 23 H 1S -0.00075 0.02877 -0.03637 -0.07040 -0.02664 189 2S 0.04305 0.42258 -0.30502 -0.11868 0.14955 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32866 0.37585 1 1 C 1S 0.00001 0.00000 -0.00292 0.00000 -0.00001 2 2S -0.00002 -0.00001 -0.00488 -0.00003 0.00001 3 2PX -0.00002 -0.00001 0.00338 -0.00003 -0.00003 4 2PY 0.02141 0.00186 0.00005 -0.03267 -0.34546 5 2PZ 0.00000 0.00000 -0.00924 0.00000 0.00004 6 3S -0.00016 0.00002 0.02551 0.00021 0.00014 7 3PX -0.00007 0.00001 0.04987 0.00005 0.00008 8 3PY -0.08080 0.01705 0.00070 -0.94152 0.13311 9 3PZ 0.00001 0.00000 -0.02519 -0.00006 -0.00001 10 4XX 0.00000 0.00000 -0.00108 0.00000 0.00000 11 4YY 0.00001 0.00000 -0.00498 0.00000 0.00000 12 4ZZ -0.00001 0.00000 0.00101 0.00000 0.00001 13 4XY 0.00121 0.00072 -0.00001 0.01232 0.02170 14 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 15 4YZ -0.00467 -0.00091 0.00000 0.00452 -0.00610 16 2 C 1S 0.04398 -0.01576 -0.00554 0.01643 -0.10928 17 2S -0.08045 0.02067 0.02750 0.02450 0.10565 18 2PX 0.05161 -0.03571 -0.00326 -0.14080 -0.11442 19 2PY 0.00208 -0.01261 -0.01351 0.23685 -0.16483 20 2PZ 0.11185 -0.08274 -0.03872 0.09512 0.24879 21 3S -0.76727 0.31181 0.13494 -1.23530 2.60531 22 3PX -0.10671 0.13949 0.05348 -0.67973 -1.08472 23 3PY 0.16434 -0.06022 0.08541 1.77526 -1.84321 24 3PZ 0.44612 -0.23757 -0.00815 0.36217 1.04341 25 4XX 0.00363 -0.00040 0.00157 -0.00171 0.01137 26 4YY 0.00764 -0.00533 0.00591 0.02372 -0.02632 27 4ZZ -0.00130 -0.00168 -0.00283 -0.00712 0.00870 28 4XY 0.00037 0.00090 0.00608 -0.00491 0.00248 29 4XZ -0.00694 0.00197 -0.00532 0.01626 0.01081 30 4YZ 0.00414 -0.00114 0.00177 -0.00045 0.00496 31 3 C 1S -0.04400 0.01575 -0.00553 -0.01644 0.10928 32 2S 0.08050 -0.02065 0.02757 -0.02449 -0.10567 33 2PX -0.05160 0.03565 -0.00351 0.14077 0.11451 34 2PY 0.00200 -0.01259 0.01316 0.23687 -0.16481 35 2PZ -0.11186 0.08272 -0.03870 -0.09521 -0.24878 36 3S 0.76759 -0.31172 0.13344 1.23560 -2.60502 37 3PX 0.10679 -0.13944 0.05261 0.67964 1.08480 38 3PY 0.16417 -0.06026 -0.08803 1.77506 -1.84346 39 3PZ -0.44615 0.23755 -0.00784 -0.36228 -1.04305 40 4XX -0.00363 0.00040 0.00157 0.00172 -0.01135 41 4YY -0.00764 0.00534 0.00594 -0.02371 0.02632 42 4ZZ 0.00130 0.00168 -0.00284 0.00711 -0.00871 43 4XY 0.00036 0.00088 -0.00608 -0.00493 0.00249 44 4XZ 0.00694 -0.00197 -0.00529 -0.01627 -0.01080 45 4YZ 0.00413 -0.00114 -0.00177 -0.00044 0.00496 46 4 H 1S -0.00001 0.00001 0.00937 0.00001 -0.00001 47 2S 0.00002 -0.00002 0.00366 -0.00007 -0.00001 48 5 H 1S -0.00001 -0.00001 0.00404 0.00000 0.00002 49 2S 0.00005 0.00000 0.02592 0.00002 -0.00008 50 6 O 1S 0.00149 0.00156 0.00072 -0.02053 -0.03943 51 2S -0.01866 0.01698 -0.00105 0.05548 0.02452 52 2PX -0.00891 0.00539 0.00400 0.21019 0.19611 53 2PY -0.03110 -0.00188 -0.01640 -0.07456 0.00618 54 2PZ 0.03828 -0.00242 -0.01065 -0.13822 -0.12028 55 3S 0.05959 -0.10203 -0.02486 0.19584 0.93426 56 3PX 0.05477 -0.04176 -0.00500 0.50974 0.38651 57 3PY -0.02174 0.00093 0.00431 -0.20637 0.29355 58 3PZ 0.02758 0.00810 -0.00081 -0.33734 -0.26312 59 4XX -0.00185 0.00650 -0.00258 0.00337 -0.01615 60 4YY -0.00868 0.00745 0.00172 -0.00974 -0.00149 61 4ZZ 0.00263 0.00355 0.00178 0.00277 -0.02686 62 4XY 0.00533 0.00117 0.00083 0.02202 -0.02849 63 4XZ -0.00538 0.00133 0.00106 0.00176 -0.01162 64 4YZ -0.00365 0.00513 -0.00049 -0.01347 0.00893 65 7 O 1S -0.00149 -0.00156 0.00069 0.02054 0.03944 66 2S 0.01865 -0.01698 -0.00097 -0.05549 -0.02449 67 2PX 0.00884 -0.00540 0.00432 -0.21017 -0.19606 68 2PY -0.03116 -0.00186 0.01651 -0.07454 0.00619 69 2PZ -0.03827 0.00244 -0.01088 0.13825 0.12029 70 3S -0.05954 0.10206 -0.02466 -0.19619 -0.93464 71 3PX -0.05488 0.04176 -0.00427 -0.50973 -0.38650 72 3PY -0.02184 0.00091 -0.00399 -0.20630 0.29369 73 3PZ -0.02752 -0.00810 -0.00132 0.33745 0.26317 74 4XX 0.00186 -0.00650 -0.00256 -0.00338 0.01617 75 4YY 0.00867 -0.00745 0.00171 0.00974 0.00151 76 4ZZ -0.00263 -0.00355 0.00178 -0.00276 0.02688 77 4XY 0.00534 0.00116 -0.00086 0.02202 -0.02848 78 4XZ 0.00537 -0.00134 0.00107 -0.00175 0.01163 79 4YZ -0.00365 0.00513 0.00051 -0.01347 0.00893 80 8 C 1S -0.01097 -0.01792 0.01192 0.00337 -0.00384 81 2S 0.00010 0.02395 -0.00978 0.00579 0.01644 82 2PX -0.12729 -0.09737 0.00808 -0.07066 -0.00513 83 2PY 0.19871 0.14034 -0.07226 -0.04720 0.02478 84 2PZ -0.18127 0.24948 -0.03192 0.02274 -0.02774 85 3S 0.25368 0.26997 -0.49705 -0.19249 -0.07174 86 3PX -0.65400 -0.41244 0.11317 -0.05732 -0.02048 87 3PY 0.70980 0.52239 -0.29487 -0.22151 0.12648 88 3PZ -0.61523 1.00781 0.12880 0.02536 -0.17234 89 4XX -0.00762 0.00338 -0.00197 -0.01236 -0.00457 90 4YY 0.01256 0.00851 0.01261 -0.00219 0.00102 91 4ZZ -0.01054 -0.01303 -0.01021 0.01118 -0.00075 92 4XY -0.00378 -0.00259 -0.02350 -0.00268 0.00149 93 4XZ 0.00332 0.01072 0.00383 -0.00300 0.00018 94 4YZ -0.00447 0.00441 0.00492 0.00143 0.00076 95 9 C 1S 0.02262 0.05273 0.05187 -0.01297 -0.00627 96 2S -0.02689 -0.06036 -0.04465 -0.01101 -0.06163 97 2PX -0.01671 -0.16497 0.06286 0.05353 -0.00465 98 2PY 0.02366 0.03932 0.12529 0.02937 0.00240 99 2PZ 0.05214 0.02387 -0.22910 0.00989 -0.01479 100 3S -0.62033 -1.30351 -1.51920 0.39005 0.48302 101 3PX 0.00375 -0.63299 0.41254 0.01021 -0.00146 102 3PY 0.09907 0.09480 0.87521 -0.10745 -0.31412 103 3PZ 0.12191 0.28299 -1.42359 0.09494 0.19167 104 4XX -0.00045 0.00790 -0.00036 0.01061 0.00651 105 4YY -0.01374 -0.01971 -0.00194 -0.00875 -0.00471 106 4ZZ 0.01530 0.01836 0.00956 -0.00543 -0.00785 107 4XY 0.01025 -0.00892 0.00474 -0.01042 0.01102 108 4XZ -0.00451 -0.01093 0.00360 0.00040 0.00052 109 4YZ -0.00071 0.01671 -0.01763 0.00294 0.00667 110 10 C 1S 0.01997 0.04514 -0.06146 0.01577 0.01480 111 2S -0.01990 -0.05048 0.04019 -0.03188 -0.00787 112 2PX 0.03743 0.06475 0.03413 -0.03036 0.01096 113 2PY 0.06439 0.19072 0.04289 0.01181 -0.02405 114 2PZ -0.10286 0.02028 -0.14404 0.04143 0.04370 115 3S -0.47234 -1.31316 2.01250 -0.38998 -0.65546 116 3PX 0.21324 0.24084 0.29119 -0.08875 -0.06432 117 3PY 0.25056 1.30200 0.74193 0.15987 0.23430 118 3PZ -0.44842 -0.07553 -1.18473 0.20405 0.43567 119 4XX -0.00195 -0.00434 0.00309 0.00270 0.00745 120 4YY 0.01177 0.02230 0.00822 0.00182 -0.00673 121 4ZZ -0.00582 -0.01558 -0.02128 -0.00654 -0.00175 122 4XY 0.00184 -0.00179 -0.01162 -0.00158 0.00108 123 4XZ 0.00625 0.01613 -0.00160 -0.00120 0.01036 124 4YZ -0.00582 -0.00175 0.03135 -0.00039 0.00211 125 11 C 1S -0.01995 -0.04520 -0.06139 -0.01586 -0.01480 126 2S 0.01985 0.05052 0.04010 0.03194 0.00783 127 2PX -0.03739 -0.06465 0.03418 0.03044 -0.01096 128 2PY 0.06457 0.19068 -0.04317 0.01173 -0.02410 129 2PZ 0.10275 -0.02052 -0.14393 -0.04161 -0.04370 130 3S 0.47157 1.31513 2.01070 0.39316 0.65537 131 3PX -0.21286 -0.24018 0.29130 0.08924 0.06446 132 3PY 0.25139 1.30138 -0.74413 0.15851 0.23416 133 3PZ 0.44790 0.07381 -1.18417 -0.20590 -0.43569 134 4XX 0.00195 0.00434 0.00310 -0.00270 -0.00744 135 4YY -0.01177 -0.02229 0.00822 -0.00181 0.00672 136 4ZZ 0.00581 0.01555 -0.02128 0.00651 0.00175 137 4XY 0.00184 -0.00179 0.01163 -0.00156 0.00108 138 4XZ -0.00624 -0.01613 -0.00160 0.00120 -0.01035 139 4YZ -0.00580 -0.00176 -0.03136 -0.00044 0.00211 140 12 C 1S -0.02258 -0.05268 0.05190 0.01304 0.00626 141 2S 0.02684 0.06032 -0.04471 0.01093 0.06160 142 2PX 0.01652 0.16505 0.06274 -0.05337 0.00461 143 2PY 0.02335 0.03916 -0.12548 0.02921 0.00235 144 2PZ -0.05197 -0.02410 -0.22902 -0.01034 0.01482 145 3S 0.61992 1.30191 -1.51990 -0.39224 -0.48286 146 3PX -0.00458 0.63340 0.41185 -0.00955 0.00128 147 3PY 0.09772 0.09369 -0.87588 -0.10869 -0.31422 148 3PZ -0.12114 -0.28435 -1.42290 -0.09717 -0.19150 149 4XX 0.00046 -0.00790 -0.00034 -0.01061 -0.00651 150 4YY 0.01374 0.01972 -0.00195 0.00876 0.00472 151 4ZZ -0.01530 -0.01835 0.00956 0.00543 0.00785 152 4XY 0.01027 -0.00892 -0.00471 -0.01042 0.01102 153 4XZ 0.00451 0.01095 0.00359 -0.00040 -0.00053 154 4YZ -0.00073 0.01670 0.01762 0.00296 0.00667 155 13 C 1S 0.01092 0.01793 0.01191 -0.00334 0.00384 156 2S -0.00007 -0.02396 -0.00976 -0.00582 -0.01643 157 2PX 0.12716 0.09743 0.00793 0.07071 0.00510 158 2PY 0.19875 0.14027 0.07216 -0.04718 0.02482 159 2PZ 0.18130 -0.24959 -0.03166 -0.02273 0.02774 160 3S -0.25267 -0.27034 -0.49722 0.19162 0.07170 161 3PX 0.65331 0.41264 0.11286 0.05763 0.02050 162 3PY 0.70980 0.52207 0.29471 -0.22100 0.12652 163 3PZ 0.61579 -1.00793 0.12974 -0.02518 0.17241 164 4XX 0.00760 -0.00338 -0.00197 0.01237 0.00457 165 4YY -0.01256 -0.00849 0.01260 0.00220 -0.00102 166 4ZZ 0.01055 0.01301 -0.01021 -0.01119 0.00075 167 4XY -0.00380 -0.00257 0.02351 -0.00265 0.00149 168 4XZ -0.00329 -0.01071 0.00382 0.00300 -0.00017 169 4YZ -0.00444 0.00441 -0.00494 0.00141 0.00077 170 14 H 1S 0.00581 0.01382 -0.04455 -0.02870 -0.01231 171 2S 0.47102 -0.15899 0.07145 0.25760 0.02319 172 15 H 1S -0.06994 -0.07949 -0.02792 -0.03993 -0.00378 173 2S -0.00830 0.10511 -0.41950 -0.12497 0.15008 174 16 H 1S 0.06993 0.07945 -0.02805 0.03989 0.00381 175 2S 0.00697 -0.10545 -0.41963 0.12446 -0.15022 176 17 H 1S 0.06271 0.00499 -0.03231 -0.04681 0.00197 177 2S 1.30632 -0.62458 0.18578 -0.23518 0.19411 178 18 H 1S 0.02291 0.06795 0.08766 -0.00275 0.02643 179 2S -0.45911 0.17267 0.19495 0.12682 0.18585 180 19 H 1S -0.02297 -0.06788 0.08773 0.00288 -0.02644 181 2S 0.46003 -0.17247 0.19531 -0.12664 -0.18583 182 20 H 1S -0.03620 0.02344 0.00047 0.04912 0.07991 183 2S -0.69452 0.35887 -0.21872 0.30120 -1.11740 184 21 H 1S 0.03619 -0.02345 0.00056 -0.04911 -0.07989 185 2S 0.69419 -0.35904 -0.21780 -0.30147 1.11719 186 22 H 1S -0.00578 -0.01386 -0.04458 0.02864 0.01230 187 2S -0.47082 0.15905 0.07155 -0.25761 -0.02320 188 23 H 1S -0.06258 -0.00503 -0.03236 0.04672 -0.00193 189 2S -1.30588 0.62467 0.18467 0.23545 -0.19392 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47079 0.48268 0.48734 0.50574 1 1 C 1S 0.00000 0.00507 0.00001 0.00298 0.01419 2 2S 0.00000 -0.28765 -0.00007 -0.24098 -0.11619 3 2PX -0.00004 -0.37691 -0.00003 -0.46263 -0.23498 4 2PY 0.07949 -0.00018 0.21602 0.00002 -0.00007 5 2PZ -0.00003 0.16338 0.00011 -0.04665 -0.07777 6 3S 0.00001 0.77679 0.00018 0.56231 0.14365 7 3PX 0.00006 0.81139 -0.00004 1.06156 0.33951 8 3PY -0.00689 0.00028 -0.25586 0.00003 0.00020 9 3PZ 0.00009 -0.35798 -0.00024 0.13616 0.27239 10 4XX 0.00000 -0.02731 -0.00002 0.00525 0.01895 11 4YY 0.00000 0.04093 0.00002 0.01631 0.01110 12 4ZZ 0.00000 -0.00171 0.00001 -0.02056 -0.01369 13 4XY -0.00516 0.00000 -0.01081 0.00000 0.00000 14 4XZ 0.00001 0.00232 -0.00001 0.03194 0.00198 15 4YZ 0.00290 0.00000 -0.00306 0.00000 0.00000 16 2 C 1S 0.01374 -0.00815 0.01266 0.00986 0.01874 17 2S -0.03206 -0.19196 -0.08256 0.04572 -0.10565 18 2PX 0.05425 -0.08926 0.13667 -0.15296 0.04656 19 2PY -0.01518 0.31212 -0.03302 -0.03249 -0.15513 20 2PZ -0.00714 0.19943 -0.02990 -0.18396 -0.25145 21 3S -0.22180 0.04050 0.02820 -0.00089 0.07826 22 3PX -0.07280 0.10086 -0.13439 0.26866 -0.00621 23 3PY 0.00507 -0.39990 -0.15600 0.11772 0.13889 24 3PZ 0.00632 -0.28603 0.04595 0.14195 0.28019 25 4XX -0.00093 0.01307 -0.01044 0.01254 -0.01139 26 4YY -0.00051 -0.06762 -0.00210 0.00048 -0.00392 27 4ZZ 0.00006 0.00998 0.00935 0.00675 0.01964 28 4XY -0.00124 -0.00022 -0.00384 0.00749 -0.01784 29 4XZ -0.00356 0.03392 -0.00247 -0.01448 -0.01266 30 4YZ 0.00073 -0.00280 0.00341 -0.01020 0.00186 31 3 C 1S -0.01374 -0.00812 -0.01267 0.00983 0.01873 32 2S 0.03210 -0.19206 0.08223 0.04581 -0.10569 33 2PX -0.05426 -0.08918 -0.13655 -0.15311 0.04665 34 2PY -0.01515 -0.31207 -0.03341 0.03250 0.15508 35 2PZ 0.00704 0.19945 0.03029 -0.18399 -0.25146 36 3S 0.22177 0.04011 -0.02824 -0.00026 0.07836 37 3PX 0.07285 0.10091 0.13422 0.26857 -0.00663 38 3PY 0.00504 0.39971 -0.15533 -0.11746 -0.13894 39 3PZ -0.00624 -0.28629 -0.04644 0.14224 0.28038 40 4XX 0.00092 0.01305 0.01044 0.01256 -0.01139 41 4YY 0.00052 -0.06762 0.00202 0.00047 -0.00392 42 4ZZ -0.00005 0.01000 -0.00933 0.00674 0.01964 43 4XY -0.00124 0.00024 -0.00382 -0.00750 0.01783 44 4XZ 0.00355 0.03392 0.00253 -0.01448 -0.01266 45 4YZ 0.00073 0.00280 0.00339 0.01020 -0.00186 46 4 H 1S 0.00003 -0.00250 -0.00010 0.19722 0.08028 47 2S 0.00002 0.02737 -0.00007 0.20381 0.12795 48 5 H 1S -0.00002 0.03608 0.00004 -0.06175 -0.02969 49 2S -0.00004 0.02052 0.00002 -0.03604 -0.12335 50 6 O 1S 0.00430 0.01239 0.00557 -0.00025 -0.00861 51 2S -0.03213 -0.00215 -0.01299 0.08494 0.06225 52 2PX -0.06330 -0.10442 -0.05503 -0.05976 -0.02801 53 2PY 0.01032 0.06615 0.01697 0.04706 0.10926 54 2PZ 0.00571 0.02794 0.03820 -0.08023 -0.14358 55 3S 0.00771 -0.31749 -0.07903 -0.41217 -0.20975 56 3PX -0.03929 0.07200 -0.01398 -0.03379 -0.02320 57 3PY 0.00049 -0.28064 -0.00129 -0.14228 -0.05493 58 3PZ 0.02358 0.03025 0.01584 -0.09137 -0.03178 59 4XX -0.00493 0.03483 -0.00565 0.01420 -0.00666 60 4YY -0.01062 -0.06146 -0.00718 -0.01549 -0.00578 61 4ZZ -0.00236 0.03797 0.01304 0.04764 0.01192 62 4XY 0.00459 0.02822 0.02220 0.02602 0.00350 63 4XZ 0.00106 0.00409 -0.00739 0.01171 0.03732 64 4YZ -0.00452 -0.01165 -0.01163 -0.00594 0.00328 65 7 O 1S -0.00431 0.01240 -0.00557 -0.00026 -0.00861 66 2S 0.03218 -0.00214 0.01295 0.08491 0.06227 67 2PX 0.06331 -0.10446 0.05497 -0.05974 -0.02801 68 2PY 0.01034 -0.06618 0.01690 -0.04708 -0.10927 69 2PZ -0.00574 0.02796 -0.03812 -0.08032 -0.14357 70 3S -0.00773 -0.31786 0.07911 -0.41195 -0.20970 71 3PX 0.03927 0.07201 0.01414 -0.03361 -0.02306 72 3PY 0.00045 0.28074 -0.00111 0.14226 0.05495 73 3PZ -0.02363 0.03025 -0.01574 -0.09142 -0.03189 74 4XX 0.00494 0.03483 0.00569 0.01418 -0.00665 75 4YY 0.01063 -0.06145 0.00712 -0.01550 -0.00578 76 4ZZ 0.00237 0.03800 -0.01304 0.04762 0.01192 77 4XY 0.00458 -0.02826 0.02219 -0.02602 -0.00352 78 4XZ -0.00105 0.00409 0.00739 0.01173 0.03731 79 4YZ -0.00452 0.01167 -0.01162 0.00593 -0.00327 80 8 C 1S 0.05512 -0.00113 0.01134 0.00270 0.00001 81 2S 0.01998 -0.05978 -0.00343 -0.03139 -0.02589 82 2PX 0.10088 0.13112 -0.11101 0.09582 -0.10949 83 2PY -0.03750 0.13576 0.20433 -0.18403 0.18475 84 2PZ -0.04934 0.07603 0.06183 -0.08304 -0.07401 85 3S -1.77133 0.12273 -0.10749 -0.00975 0.18530 86 3PX 1.19907 -0.12356 -0.31811 -0.10238 0.06910 87 3PY 0.28897 -0.11977 1.16056 0.16220 -0.20096 88 3PZ -1.30019 -0.12808 -0.01408 0.13435 0.09862 89 4XX 0.01213 0.02861 -0.02011 -0.00501 -0.00668 90 4YY -0.00251 -0.02828 0.00829 0.02652 -0.03808 91 4ZZ -0.00422 -0.01175 0.01229 -0.02126 0.04463 92 4XY 0.00207 0.01469 0.00867 0.00410 -0.02391 93 4XZ -0.02780 0.00251 -0.00737 0.01478 -0.02427 94 4YZ 0.00110 0.01624 -0.00116 -0.00478 -0.00333 95 9 C 1S -0.07624 0.00680 -0.04855 0.01033 -0.00189 96 2S 0.06356 -0.11349 -0.00613 0.03894 -0.02975 97 2PX 0.08868 0.10272 -0.12949 -0.14275 0.01767 98 2PY -0.12643 0.06455 -0.06698 -0.04984 -0.03019 99 2PZ -0.16754 -0.08954 0.11048 0.09149 -0.30083 100 3S 2.15764 -0.01247 2.35334 -0.27747 -0.19130 101 3PX 0.72257 -0.04304 -0.78351 0.34789 -0.10175 102 3PY -1.79908 -0.04448 -1.08187 0.24976 0.14304 103 3PZ -0.25987 0.15579 2.28429 -0.26595 0.48197 104 4XX -0.00393 -0.01018 0.01326 -0.00326 0.02659 105 4YY -0.00237 0.00730 0.00984 -0.00007 -0.00478 106 4ZZ 0.01308 -0.00746 -0.02342 0.01632 -0.01568 107 4XY 0.00540 0.00751 -0.00470 0.01587 -0.01493 108 4XZ -0.00924 0.01512 -0.01109 0.01679 0.00323 109 4YZ 0.01644 0.01781 0.01284 -0.02505 0.02606 110 10 C 1S 0.09085 -0.00824 0.03935 -0.01124 -0.00342 111 2S -0.02618 -0.05810 -0.01508 -0.16069 -0.30060 112 2PX -0.08711 0.17997 -0.01928 0.17609 -0.01671 113 2PY 0.17888 -0.04509 -0.21612 0.25562 -0.10600 114 2PZ 0.06269 0.12342 0.19509 -0.07026 0.17616 115 3S -3.40705 0.14760 -1.77343 0.41927 0.32197 116 3PX -0.60406 -0.14794 -0.49474 -0.20001 0.03201 117 3PY 2.40481 0.16198 -1.51978 -0.30227 0.17382 118 3PZ 1.28301 -0.14915 2.38801 0.03412 -0.18742 119 4XX -0.00366 0.00114 -0.00032 0.00928 0.00717 120 4YY 0.01032 0.00338 -0.02147 -0.05326 -0.02523 121 4ZZ -0.00675 -0.02075 0.01179 0.00067 -0.04693 122 4XY -0.00264 -0.00772 -0.00232 0.00503 -0.00580 123 4XZ 0.00371 0.00283 0.00768 0.00925 0.02638 124 4YZ 0.01067 0.01669 0.00626 -0.02105 0.00613 125 11 C 1S -0.09085 -0.00821 -0.03935 -0.01128 -0.00341 126 2S 0.02614 -0.05815 0.01514 -0.16072 -0.30065 127 2PX 0.08715 0.18001 0.01928 0.17615 -0.01659 128 2PY 0.17881 0.04540 -0.21586 -0.25592 0.10614 129 2PZ -0.06277 0.12369 -0.19474 -0.07031 0.17621 130 3S 3.40715 0.14588 1.77318 0.42089 0.32152 131 3PX 0.60487 -0.14849 0.49446 -0.19958 0.03171 132 3PY 2.40408 -0.15988 -1.52152 0.30012 -0.17398 133 3PZ -1.28405 -0.14638 -2.38751 0.03141 -0.18697 134 4XX 0.00365 0.00115 0.00031 0.00929 0.00718 135 4YY -0.01032 0.00333 0.02153 -0.05323 -0.02525 136 4ZZ 0.00674 -0.02073 -0.01183 0.00063 -0.04693 137 4XY -0.00265 0.00772 -0.00230 -0.00505 0.00580 138 4XZ -0.00370 0.00284 -0.00767 0.00926 0.02639 139 4YZ 0.01068 -0.01672 0.00620 0.02108 -0.00615 140 12 C 1S 0.07624 0.00674 0.04854 0.01038 -0.00191 141 2S -0.06355 -0.11354 0.00595 0.03893 -0.02977 142 2PX -0.08879 0.10260 0.12980 -0.14260 0.01776 143 2PY -0.12634 -0.06456 -0.06722 0.04984 0.03007 144 2PZ 0.16756 -0.08942 -0.11068 0.09119 -0.30090 145 3S -2.15774 -0.00972 -2.35299 -0.27995 -0.19076 146 3PX -0.72296 -0.04423 0.78300 0.34886 -0.10186 147 3PY -1.79888 0.04571 -1.08269 -0.25091 -0.14246 148 3PZ 0.26063 0.15862 -2.28319 -0.26834 0.48237 149 4XX 0.00393 -0.01016 -0.01328 -0.00328 0.02660 150 4YY 0.00239 0.00730 -0.00981 -0.00006 -0.00482 151 4ZZ -0.01309 -0.00748 0.02338 0.01633 -0.01566 152 4XY 0.00540 -0.00748 -0.00468 -0.01587 0.01492 153 4XZ 0.00924 0.01511 0.01109 0.01682 0.00323 154 4YZ 0.01643 -0.01784 0.01280 0.02507 -0.02606 155 13 C 1S -0.05512 -0.00112 -0.01134 0.00269 0.00002 156 2S -0.01998 -0.05977 0.00339 -0.03141 -0.02593 157 2PX -0.10090 0.13087 0.11107 0.09603 -0.10949 158 2PY -0.03743 -0.13594 0.20387 0.18419 -0.18482 159 2PZ 0.04936 0.07622 -0.06173 -0.08320 -0.07398 160 3S 1.77133 0.12262 0.10761 -0.00980 0.18525 161 3PX -1.19911 -0.12383 0.31828 -0.10194 0.06916 162 3PY 0.28977 0.11828 1.16089 -0.16086 0.20087 163 3PZ 1.30003 -0.12794 0.01317 0.13424 0.09837 164 4XX -0.01213 0.02857 0.02015 -0.00499 -0.00668 165 4YY 0.00252 -0.02828 -0.00837 0.02651 -0.03808 166 4ZZ 0.00423 -0.01170 -0.01227 -0.02128 0.04463 167 4XY 0.00209 -0.01471 0.00866 -0.00408 0.02389 168 4XZ 0.02780 0.00251 0.00735 0.01478 -0.02429 169 4YZ 0.00110 -0.01623 -0.00118 0.00474 0.00338 170 14 H 1S -0.04493 0.11393 -0.06254 0.00738 -0.11359 171 2S -0.28596 -0.09340 0.03034 -0.03070 0.04431 172 15 H 1S -0.08707 0.05092 0.03838 -0.01634 -0.04432 173 2S 0.73445 0.00389 0.27744 -0.04338 -0.05332 174 16 H 1S 0.08708 0.05095 -0.03826 -0.01640 -0.04435 175 2S -0.73453 0.00412 -0.27741 -0.04355 -0.05320 176 17 H 1S 0.06897 -0.07654 -0.05932 -0.02490 0.12944 177 2S 0.25763 -0.03267 0.21489 0.05805 -0.04964 178 18 H 1S -0.04304 -0.00055 -0.03498 -0.10829 -0.10308 179 2S 0.99320 -0.08120 0.48815 -0.02933 -0.04175 180 19 H 1S 0.04302 -0.00055 0.03509 -0.10817 -0.10305 181 2S -0.99317 -0.08072 -0.48825 -0.02968 -0.04155 182 20 H 1S -0.02022 -0.12543 -0.04247 0.08164 0.11492 183 2S -0.14687 0.00115 -0.22676 -0.14819 0.09061 184 21 H 1S 0.02029 -0.12546 0.04224 0.08168 0.11493 185 2S 0.14680 0.00104 0.22695 -0.14811 0.09047 186 22 H 1S 0.04493 0.11383 0.06267 0.00744 -0.11362 187 2S 0.28595 -0.09334 -0.03042 -0.03078 0.04432 188 23 H 1S -0.06895 -0.07668 0.05928 -0.02481 0.12945 189 2S -0.25757 -0.03259 -0.21498 0.05783 -0.04952 71 72 73 74 75 V V V V V Eigenvalues -- 0.53042 0.53413 0.54683 0.57018 0.57365 1 1 C 1S 0.01472 -0.02379 -0.00001 -0.00487 0.00000 2 2S -0.12771 0.14549 0.00010 0.04254 0.00002 3 2PX -0.25155 0.23513 0.00007 -0.00960 0.00005 4 2PY -0.00025 -0.00007 -0.84193 -0.00017 -0.01978 5 2PZ 0.11798 -0.27329 0.00006 -0.17855 -0.00004 6 3S 0.19825 -0.25669 -0.00011 -0.05970 -0.00001 7 3PX 0.42791 -0.21580 0.00005 -0.01883 -0.00018 8 3PY 0.00047 0.00010 1.45726 0.00029 0.06897 9 3PZ -0.20267 0.57038 -0.00028 0.50264 0.00012 10 4XX -0.00472 0.01346 0.00000 0.00460 0.00000 11 4YY 0.03147 -0.02835 -0.00002 -0.01602 -0.00001 12 4ZZ 0.00012 -0.02568 0.00002 -0.00235 0.00000 13 4XY 0.00002 0.00001 0.07804 0.00001 -0.00730 14 4XZ -0.00639 0.03329 0.00001 0.01475 -0.00001 15 4YZ 0.00000 -0.00001 -0.03726 0.00000 0.01232 16 2 C 1S 0.01558 -0.00739 0.05309 0.00443 0.01015 17 2S 0.06391 0.23104 -0.12344 0.14753 0.21243 18 2PX 0.20926 -0.39018 0.16939 0.11867 0.05086 19 2PY -0.15265 -0.00937 0.03921 0.07923 0.12242 20 2PZ 0.00096 -0.07383 -0.09120 0.01534 0.24528 21 3S 0.00832 -0.29957 -1.13758 -0.44998 -0.77807 22 3PX -0.16551 0.49349 0.11983 -0.18186 0.01658 23 3PY 0.29043 -0.00680 0.91204 -0.28381 0.03842 24 3PZ -0.11892 0.05501 -0.34824 -0.00789 -0.69094 25 4XX 0.00583 -0.01555 0.01097 -0.02033 -0.00937 26 4YY 0.01926 0.03908 -0.00174 0.01235 0.02748 27 4ZZ 0.00673 -0.00922 0.00143 0.03422 0.00808 28 4XY -0.01430 0.04177 0.01513 -0.02006 0.00517 29 4XZ -0.01463 -0.00761 -0.02099 -0.00393 0.00571 30 4YZ 0.01253 -0.03257 -0.01287 -0.03677 0.00157 31 3 C 1S 0.01555 -0.00738 -0.05309 0.00441 -0.01016 32 2S 0.06394 0.23103 0.12341 0.14755 -0.21251 33 2PX 0.20922 -0.39036 -0.16951 0.11873 -0.05070 34 2PY 0.15266 0.00919 0.03931 -0.07902 0.12226 35 2PZ 0.00102 -0.07394 0.09126 0.01535 -0.24532 36 3S 0.00922 -0.29981 1.13772 -0.44958 0.77806 37 3PX -0.16578 0.49397 -0.11972 -0.18219 -0.01694 38 3PY -0.28981 0.00662 0.91185 0.28394 0.03881 39 3PZ -0.11860 0.05507 0.34802 -0.00791 0.69107 40 4XX 0.00582 -0.01556 -0.01097 -0.02032 0.00937 41 4YY 0.01926 0.03911 0.00175 0.01232 -0.02751 42 4ZZ 0.00673 -0.00924 -0.00146 0.03422 -0.00806 43 4XY 0.01430 -0.04177 0.01513 0.02006 0.00519 44 4XZ -0.01462 -0.00761 0.02099 -0.00394 -0.00570 45 4YZ -0.01255 0.03257 -0.01290 0.03677 0.00157 46 4 H 1S 0.01065 0.13748 0.00001 0.04864 -0.00004 47 2S 0.06612 0.09237 -0.00006 0.11447 -0.00003 48 5 H 1S 0.04495 -0.16943 0.00007 -0.05845 -0.00001 49 2S 0.04744 -0.08218 0.00015 -0.22633 -0.00010 50 6 O 1S -0.00684 0.00080 0.01249 -0.00456 0.00378 51 2S 0.07962 -0.16993 -0.09230 -0.00831 -0.00555 52 2PX -0.01618 -0.07247 0.00406 -0.00797 0.01600 53 2PY 0.15933 -0.18305 -0.28462 -0.08656 0.04993 54 2PZ -0.04356 -0.03347 0.05241 -0.04929 -0.06450 55 3S -0.26344 0.62583 0.39554 0.15532 -0.27080 56 3PX 0.03666 0.03177 -0.30871 0.04028 -0.14016 57 3PY -0.07306 0.20207 0.03554 0.04235 -0.05916 58 3PZ 0.04929 -0.15999 0.11000 -0.07113 0.05634 59 4XX 0.01478 -0.04575 0.02725 0.00299 -0.02933 60 4YY -0.01481 -0.00481 0.00371 0.00236 0.00241 61 4ZZ 0.01593 -0.05301 -0.02129 -0.01111 0.00322 62 4XY 0.00092 0.00521 -0.06198 0.00506 -0.01651 63 4XZ 0.02721 -0.04395 -0.04614 -0.00007 0.02630 64 4YZ 0.00166 -0.00885 0.01952 0.00623 -0.00077 65 7 O 1S -0.00684 0.00080 -0.01247 -0.00457 -0.00377 66 2S 0.07968 -0.16992 0.09230 -0.00826 0.00555 67 2PX -0.01617 -0.07244 -0.00402 -0.00801 -0.01595 68 2PY -0.15949 0.18300 -0.28458 0.08650 0.04998 69 2PZ -0.04357 -0.03346 -0.05231 -0.04930 0.06450 70 3S -0.26360 0.62558 -0.39558 0.15524 0.27078 71 3PX 0.03691 0.03173 0.30874 0.04039 0.14010 72 3PY 0.07306 -0.20202 0.03556 -0.04237 -0.05913 73 3PZ 0.04917 -0.15992 -0.11000 -0.07122 -0.05633 74 4XX 0.01477 -0.04576 -0.02724 0.00300 0.02933 75 4YY -0.01480 -0.00481 -0.00368 0.00236 -0.00240 76 4ZZ 0.01594 -0.05301 0.02130 -0.01109 -0.00322 77 4XY -0.00096 -0.00522 -0.06195 -0.00509 -0.01651 78 4XZ 0.02722 -0.04392 0.04612 -0.00008 -0.02630 79 4YZ -0.00165 0.00886 0.01951 -0.00622 -0.00077 80 8 C 1S -0.00372 -0.00174 0.00775 -0.00968 -0.00365 81 2S 0.16915 0.03700 -0.02048 0.09822 0.18367 82 2PX -0.23996 0.03498 -0.04972 -0.27600 -0.23618 83 2PY -0.06746 0.12055 0.04405 0.26275 -0.02340 84 2PZ 0.31698 0.21460 0.03898 0.08071 0.24414 85 3S -0.22617 -0.07060 -0.06317 -0.35924 -0.84413 86 3PX 0.27751 -0.08107 0.11497 0.36318 0.57196 87 3PY 0.08942 -0.17357 0.08156 -0.35901 0.36830 88 3PZ -0.34808 -0.29432 -0.08843 -0.02483 -0.64006 89 4XX 0.00604 0.04764 -0.01010 0.00010 0.01472 90 4YY 0.03990 -0.01701 0.00311 -0.02782 -0.00233 91 4ZZ -0.01985 -0.02360 0.00548 0.01843 -0.00925 92 4XY -0.00550 0.01685 0.00019 0.01245 0.00698 93 4XZ -0.02069 0.00023 -0.00981 0.00233 0.00234 94 4YZ 0.01702 0.03133 0.00036 -0.03900 -0.00756 95 9 C 1S 0.00182 0.00639 -0.01237 0.03624 0.00188 96 2S 0.08239 0.08014 0.01308 -0.00525 0.09633 97 2PX 0.14728 -0.04280 0.06962 0.05095 0.06557 98 2PY -0.00098 -0.05716 -0.00180 0.18350 0.07620 99 2PZ 0.09188 -0.06556 0.01922 0.08058 0.33020 100 3S 0.22394 -0.11438 0.40027 0.12205 0.98759 101 3PX -0.20426 0.20645 -0.15643 -0.10525 -0.16686 102 3PY -0.25364 0.02882 -0.21077 -0.21941 -0.74855 103 3PZ -0.09855 0.20512 0.23145 -0.34065 -0.27170 104 4XX 0.01059 0.00339 0.00584 -0.03070 -0.03515 105 4YY -0.03744 0.00020 -0.00458 0.05796 0.03438 106 4ZZ 0.04566 0.02344 -0.00110 0.01569 0.03992 107 4XY -0.02723 -0.00437 -0.01739 -0.03785 -0.04095 108 4XZ -0.03813 -0.01283 -0.00014 -0.04586 -0.04316 109 4YZ 0.00379 0.02367 0.00348 -0.01376 0.00833 110 10 C 1S -0.00563 0.00201 0.00160 -0.01613 0.03651 111 2S 0.24094 0.11953 -0.02485 0.08108 0.12744 112 2PX 0.24283 0.12584 0.08472 0.17274 0.16618 113 2PY -0.09206 -0.12619 -0.01574 0.25028 0.29905 114 2PZ -0.05650 0.02631 0.08667 -0.04499 -0.04142 115 3S -0.30167 -0.10576 -0.15453 -0.03384 -0.75198 116 3PX -0.16736 -0.13415 -0.20778 -0.08685 -0.26170 117 3PY 0.13007 0.17863 -0.16483 -0.26643 -0.29128 118 3PZ 0.14548 -0.02311 0.23867 -0.02259 0.61288 119 4XX -0.00143 -0.00623 -0.00008 0.00762 -0.02767 120 4YY 0.04625 0.03415 -0.00229 -0.01842 0.06992 121 4ZZ -0.01633 0.00046 -0.00632 0.00429 0.01072 122 4XY -0.00380 -0.00180 0.00230 -0.02933 0.00352 123 4XZ 0.00870 0.01226 -0.00543 -0.01519 -0.02858 124 4YZ -0.03575 -0.00739 0.00002 0.03009 -0.00754 125 11 C 1S -0.00563 0.00200 -0.00160 -0.01614 -0.03650 126 2S 0.24097 0.11949 0.02478 0.08105 -0.12741 127 2PX 0.24282 0.12586 -0.08502 0.17279 -0.16614 128 2PY 0.09198 0.12616 -0.01576 -0.25027 0.29923 129 2PZ -0.05657 0.02627 -0.08668 -0.04482 0.04133 130 3S -0.30159 -0.10568 0.15475 -0.03380 0.75165 131 3PX -0.16733 -0.13424 0.20797 -0.08692 0.26167 132 3PY -0.12996 -0.17873 -0.16494 0.26636 -0.29175 133 3PZ 0.14546 -0.02316 -0.23875 -0.02278 -0.61264 134 4XX -0.00142 -0.00623 0.00008 0.00765 0.02766 135 4YY 0.04627 0.03415 0.00227 -0.01847 -0.06990 136 4ZZ -0.01636 0.00045 0.00634 0.00429 -0.01071 137 4XY 0.00382 0.00182 0.00230 0.02931 0.00351 138 4XZ 0.00870 0.01226 0.00540 -0.01521 0.02859 139 4YZ 0.03571 0.00736 0.00000 -0.03008 -0.00752 140 12 C 1S 0.00183 0.00639 0.01237 0.03624 -0.00190 141 2S 0.08237 0.08018 -0.01311 -0.00527 -0.09636 142 2PX 0.14726 -0.04284 -0.06966 0.05109 -0.06560 143 2PY 0.00096 0.05717 -0.00171 -0.18350 0.07600 144 2PZ 0.09192 -0.06568 -0.01926 0.08060 -0.33027 145 3S 0.22382 -0.11459 -0.40053 0.12203 -0.98738 146 3PX -0.20417 0.20664 0.15653 -0.10535 0.16665 147 3PY 0.25357 -0.02880 -0.21133 0.21930 -0.74802 148 3PZ -0.09877 0.20519 -0.23136 -0.34067 0.27230 149 4XX 0.01060 0.00339 -0.00584 -0.03067 0.03513 150 4YY -0.03745 0.00019 0.00460 0.05794 -0.03436 151 4ZZ 0.04566 0.02346 0.00107 0.01567 -0.03994 152 4XY 0.02719 0.00436 -0.01740 0.03785 -0.04096 153 4XZ -0.03815 -0.01284 0.00018 -0.04587 0.04319 154 4YZ -0.00373 -0.02366 0.00348 0.01376 0.00830 155 13 C 1S -0.00373 -0.00174 -0.00775 -0.00967 0.00366 156 2S 0.16917 0.03700 0.02035 0.09811 -0.18366 157 2PX -0.23996 0.03497 0.04994 -0.27600 0.23618 158 2PY 0.06767 -0.12041 0.04388 -0.26280 -0.02331 159 2PZ 0.31693 0.21469 -0.03926 0.08074 -0.24403 160 3S -0.22614 -0.07064 0.06327 -0.35889 0.84432 161 3PX 0.27742 -0.08098 -0.11524 0.36311 -0.57190 162 3PY -0.08961 0.17343 0.08190 0.35919 0.36824 163 3PZ -0.34798 -0.29450 0.08869 -0.02492 0.63964 164 4XX 0.00605 0.04764 0.01010 0.00008 -0.01473 165 4YY 0.03988 -0.01704 -0.00316 -0.02777 0.00237 166 4ZZ -0.01985 -0.02357 -0.00546 0.01839 0.00924 167 4XY 0.00550 -0.01686 0.00020 -0.01244 0.00697 168 4XZ -0.02069 0.00024 0.00984 0.00233 -0.00237 169 4YZ -0.01705 -0.03133 0.00036 0.03902 -0.00754 170 14 H 1S -0.01731 0.14805 -0.02507 0.01420 0.05041 171 2S 0.03826 -0.08104 0.01903 -0.02942 -0.08271 172 15 H 1S -0.12434 -0.02789 -0.01473 0.33764 0.17954 173 2S 0.21077 0.08922 0.04618 -0.05267 0.22163 174 16 H 1S -0.12432 -0.02791 0.01474 0.33762 -0.17960 175 2S 0.21071 0.08926 -0.04638 -0.05266 -0.22144 176 17 H 1S -0.14636 -0.15761 -0.01558 0.11128 0.09406 177 2S 0.08354 0.04373 -0.01422 0.02270 0.12922 178 18 H 1S -0.12816 -0.05320 0.01335 0.12745 -0.16218 179 2S 0.09612 0.02606 0.10847 -0.04060 0.09945 180 19 H 1S -0.12817 -0.05318 -0.01323 0.12750 0.16221 181 2S 0.09607 0.02610 -0.10849 -0.04057 -0.09946 182 20 H 1S -0.02010 0.11935 -0.06605 0.15078 -0.02232 183 2S -0.14236 -0.07720 0.44100 0.11699 0.13758 184 21 H 1S -0.02009 0.11934 0.06590 0.15089 0.02233 185 2S -0.14265 -0.07698 -0.44098 0.11679 -0.13739 186 22 H 1S -0.01727 0.14805 0.02511 0.01419 -0.05044 187 2S 0.03827 -0.08108 -0.01901 -0.02929 0.08269 188 23 H 1S -0.14632 -0.15761 0.01568 0.11127 -0.09411 189 2S 0.08354 0.04371 0.01415 0.02274 -0.12932 76 77 78 79 80 V V V V V Eigenvalues -- 0.58246 0.58290 0.60597 0.62647 0.64669 1 1 C 1S 0.01339 -0.00001 -0.00393 0.00911 -0.00001 2 2S -0.13402 0.00005 0.01469 -0.00589 0.00000 3 2PX -0.32006 0.00003 0.04692 -0.11439 0.00005 4 2PY 0.00021 -0.28168 -0.00002 -0.00008 0.00418 5 2PZ 0.27987 -0.00004 -0.03441 0.08412 -0.00002 6 3S 0.20456 -0.00002 0.07418 -0.04509 0.00002 7 3PX 1.23124 0.00012 -0.08581 0.44192 -0.00023 8 3PY -0.00037 0.46332 0.00001 0.00011 -0.04127 9 3PZ -0.95283 0.00002 0.09751 -0.31002 0.00009 10 4XX -0.02722 0.00000 -0.00285 -0.01224 0.00000 11 4YY 0.03111 0.00000 0.00298 -0.02449 -0.00001 12 4ZZ 0.03340 0.00000 -0.00042 0.05074 -0.00001 13 4XY -0.00002 0.00161 0.00001 0.00002 0.00911 14 4XZ 0.03159 0.00002 -0.00662 0.01385 -0.00002 15 4YZ 0.00001 0.02017 0.00000 -0.00001 0.00018 16 2 C 1S 0.01707 0.01931 -0.01706 0.00678 -0.02229 17 2S 0.29001 0.05938 -0.03850 0.11526 -0.01594 18 2PX -0.15237 -0.40993 -0.01955 0.05614 0.07528 19 2PY -0.17131 0.32150 0.18691 0.12295 -0.33173 20 2PZ 0.13893 0.13212 0.03301 0.06760 -0.14272 21 3S -0.15957 -0.37652 -0.12891 -0.36419 -0.14362 22 3PX 0.44169 1.05139 0.00341 0.00342 -0.25074 23 3PY 0.46845 -0.06459 -0.39701 -0.31354 0.76116 24 3PZ -0.25037 -0.11174 0.04120 0.04654 0.13401 25 4XX 0.01773 -0.03015 -0.01017 -0.01021 0.04521 26 4YY 0.04852 0.05337 -0.02622 -0.01001 -0.06450 27 4ZZ -0.02174 -0.02940 -0.00096 0.03995 0.00357 28 4XY 0.03355 -0.00079 0.00222 0.00509 0.00138 29 4XZ -0.02813 0.00446 0.00234 -0.01018 0.00386 30 4YZ -0.02361 -0.01275 0.00915 -0.05937 0.00984 31 3 C 1S 0.01710 -0.01933 -0.01705 0.00678 0.02229 32 2S 0.28988 -0.05921 -0.03845 0.11544 0.01591 33 2PX -0.15248 0.40976 -0.01961 0.05585 -0.07525 34 2PY 0.17122 0.32143 -0.18692 -0.12303 -0.33171 35 2PZ 0.13873 -0.13195 0.03318 0.06782 0.14271 36 3S -0.15971 0.37634 -0.12929 -0.36450 0.14359 37 3PX 0.44199 -1.05111 0.00376 0.00394 0.25062 38 3PY -0.46871 -0.06459 0.39693 0.31388 0.76119 39 3PZ -0.24997 0.11146 0.04062 0.04602 -0.13410 40 4XX 0.01774 0.03013 -0.01018 -0.01023 -0.04520 41 4YY 0.04854 -0.05336 -0.02622 -0.00998 0.06450 42 4ZZ -0.02175 0.02939 -0.00095 0.03994 -0.00358 43 4XY -0.03356 -0.00081 -0.00222 -0.00509 0.00136 44 4XZ -0.02813 -0.00445 0.00235 -0.01018 -0.00387 45 4YZ 0.02361 -0.01273 -0.00915 0.05938 0.00981 46 4 H 1S 0.20382 0.00008 -0.03739 0.10428 -0.00008 47 2S 0.10926 0.00002 0.00858 0.05225 -0.00002 48 5 H 1S 0.23719 -0.00004 -0.02156 0.21968 -0.00003 49 2S 0.56487 0.00006 -0.08102 0.10658 -0.00009 50 6 O 1S -0.00070 0.00088 0.00392 -0.00280 -0.00559 51 2S 0.14478 -0.07519 -0.02417 0.12855 0.01179 52 2PX -0.02951 0.06673 -0.01765 0.02354 -0.08605 53 2PY 0.05435 0.03361 -0.03974 -0.12471 -0.05803 54 2PZ 0.11923 -0.08352 0.00201 0.03868 -0.05791 55 3S -0.41897 -0.12152 0.05900 -0.22934 0.23328 56 3PX 0.02815 -0.06878 0.02950 -0.00903 0.13504 57 3PY -0.09426 -0.04903 -0.06800 -0.04123 0.00777 58 3PZ -0.04599 0.16690 -0.01205 -0.04078 -0.02856 59 4XX 0.04439 -0.04128 0.00667 0.04047 0.03512 60 4YY 0.01082 -0.01300 -0.00891 0.03625 -0.01876 61 4ZZ 0.05729 -0.04087 -0.00432 0.04199 -0.00245 62 4XY 0.02357 -0.03589 0.00070 0.02320 0.00376 63 4XZ -0.02219 0.05861 -0.01144 -0.00165 -0.02440 64 4YZ -0.01666 0.02152 -0.00409 -0.00719 -0.00301 65 7 O 1S -0.00070 -0.00087 0.00393 -0.00280 0.00559 66 2S 0.14476 0.07512 -0.02414 0.12863 -0.01185 67 2PX -0.02945 -0.06677 -0.01762 0.02362 0.08608 68 2PY -0.05420 0.03370 0.03970 0.12456 -0.05802 69 2PZ 0.11929 0.08358 0.00201 0.03868 0.05789 70 3S -0.41870 0.12169 0.05865 -0.22990 -0.23307 71 3PX 0.02809 0.06877 0.02938 -0.00912 -0.13500 72 3PY 0.09421 -0.04906 0.06806 0.04133 0.00769 73 3PZ -0.04594 -0.16696 -0.01200 -0.04077 0.02859 74 4XX 0.04441 0.04128 0.00666 0.04045 -0.03513 75 4YY 0.01084 0.01300 -0.00890 0.03628 0.01875 76 4ZZ 0.05728 0.04088 -0.00431 0.04200 0.00241 77 4XY -0.02355 -0.03589 -0.00070 -0.02319 0.00377 78 4XZ -0.02221 -0.05865 -0.01143 -0.00160 0.02442 79 4YZ 0.01665 0.02152 0.00409 0.00718 -0.00301 80 8 C 1S -0.00588 -0.00318 -0.01173 0.00303 -0.02004 81 2S 0.00918 0.03711 0.07001 0.06138 0.05949 82 2PX -0.01165 0.09715 -0.13843 -0.11854 0.17741 83 2PY 0.27848 -0.02743 0.09695 -0.27460 -0.27717 84 2PZ -0.03315 -0.05783 0.14589 0.15848 -0.13680 85 3S -0.24787 -0.11784 -0.03669 0.09642 -0.38207 86 3PX 0.02120 -0.28267 0.27161 0.31606 -0.48750 87 3PY -0.49855 0.34348 -0.07054 0.64329 0.56153 88 3PZ 0.09935 0.11699 -0.24101 -0.47766 0.39405 89 4XX 0.01865 0.01554 0.00731 -0.02501 -0.00745 90 4YY -0.05383 -0.00795 0.01427 0.06543 -0.03107 91 4ZZ 0.01852 -0.00038 -0.01550 -0.01605 0.01500 92 4XY -0.01115 0.00925 -0.01495 0.03491 0.00994 93 4XZ 0.01939 0.01846 -0.00464 -0.02934 0.03334 94 4YZ 0.00127 -0.00668 0.01441 -0.03403 -0.00649 95 9 C 1S 0.00886 -0.00932 0.02909 -0.02170 -0.02628 96 2S 0.08543 0.05735 -0.18626 -0.03495 0.02370 97 2PX -0.02824 -0.31460 0.00973 -0.32427 -0.16998 98 2PY -0.08460 -0.13233 0.06470 0.14519 -0.05232 99 2PZ 0.07123 0.07090 -0.13893 -0.12567 0.36227 100 3S -0.15607 0.29962 0.35843 0.46956 -0.01120 101 3PX 0.07457 0.28608 -0.07156 0.30991 0.15409 102 3PY 0.26262 -0.03573 -0.04274 -0.97373 0.04354 103 3PZ -0.24112 0.54001 -0.00881 0.40646 -0.12443 104 4XX -0.00087 -0.00083 0.00580 -0.01251 0.01641 105 4YY 0.00425 0.01005 -0.03166 0.02121 -0.03420 106 4ZZ 0.01252 -0.00564 0.03954 -0.02515 -0.01702 107 4XY -0.02280 0.02071 0.02102 0.01568 0.01090 108 4XZ -0.01223 0.00585 -0.05173 -0.02295 0.04415 109 4YZ 0.00255 0.00997 -0.01164 0.02273 0.01010 110 10 C 1S 0.00582 0.03418 -0.03174 0.01265 0.05542 111 2S 0.12953 -0.03421 -0.25543 0.05679 -0.18076 112 2PX -0.27911 -0.22407 -0.28205 -0.07779 -0.04395 113 2PY -0.05223 -0.00532 0.17031 -0.15615 0.20096 114 2PZ -0.11091 -0.03174 -0.37521 0.06263 0.11210 115 3S 0.08367 -0.46053 0.36808 -0.53620 0.25858 116 3PX 0.24752 0.02279 0.26722 -0.01697 -0.05707 117 3PY 0.07643 -0.24403 -0.10799 0.23230 -0.45488 118 3PZ -0.01257 0.70348 0.43458 0.23762 0.19084 119 4XX -0.00731 -0.01968 0.00902 -0.02717 -0.03744 120 4YY 0.02020 0.00663 -0.04869 0.03029 0.04942 121 4ZZ 0.01922 0.03024 -0.06218 0.00613 0.02547 122 4XY 0.00813 -0.00553 0.03207 -0.00822 0.00423 123 4XZ -0.02572 0.00232 0.07264 0.02852 -0.02721 124 4YZ -0.00022 -0.00215 0.00729 0.02141 -0.01835 125 11 C 1S 0.00581 -0.03417 -0.03175 0.01267 -0.05542 126 2S 0.12952 0.03435 -0.25544 0.05682 0.18078 127 2PX -0.27911 0.22380 -0.28206 -0.07752 0.04405 128 2PY 0.05236 -0.00514 -0.17038 0.15608 0.20089 129 2PZ -0.11091 0.03172 -0.37513 0.06266 -0.11214 130 3S 0.08364 0.46037 0.36818 -0.53655 -0.25846 131 3PX 0.24741 -0.02260 0.26726 -0.01743 0.05704 132 3PY -0.07659 -0.24459 0.10809 -0.23205 -0.45490 133 3PZ -0.01244 -0.70332 0.43435 0.23780 -0.19081 134 4XX -0.00730 0.01965 0.00900 -0.02718 0.03745 135 4YY 0.02019 -0.00658 -0.04869 0.03030 -0.04944 136 4ZZ 0.01921 -0.03022 -0.06218 0.00615 -0.02543 137 4XY -0.00814 -0.00556 -0.03206 0.00825 0.00422 138 4XZ -0.02570 -0.00232 0.07266 0.02849 0.02719 139 4YZ 0.00023 -0.00215 -0.00732 -0.02144 -0.01833 140 12 C 1S 0.00885 0.00930 0.02909 -0.02171 0.02627 141 2S 0.08546 -0.05725 -0.18628 -0.03483 -0.02363 142 2PX -0.02832 0.31455 0.00973 -0.32413 0.17024 143 2PY 0.08468 -0.13232 -0.06473 -0.14507 -0.05240 144 2PZ 0.07105 -0.07080 -0.13896 -0.12565 -0.36214 145 3S -0.15620 -0.29970 0.35836 0.46975 0.01090 146 3PX 0.07467 -0.28604 -0.07163 0.30996 -0.15449 147 3PY -0.26283 -0.03597 0.04267 0.97397 0.04321 148 3PZ -0.24064 -0.53995 -0.00884 0.40629 0.12419 149 4XX -0.00085 0.00086 0.00580 -0.01254 -0.01640 150 4YY 0.00424 -0.01009 -0.03164 0.02122 0.03420 151 4ZZ 0.01251 0.00564 0.03952 -0.02512 0.01700 152 4XY 0.02279 0.02069 -0.02105 -0.01567 0.01090 153 4XZ -0.01223 -0.00585 -0.05172 -0.02296 -0.04414 154 4YZ -0.00254 0.00998 0.01168 -0.02276 0.01011 155 13 C 1S -0.00588 0.00318 -0.01172 0.00304 0.02005 156 2S 0.00911 -0.03711 0.06999 0.06132 -0.05951 157 2PX -0.01161 -0.09707 -0.13847 -0.11854 -0.17742 158 2PY -0.27854 -0.02728 -0.09687 0.27457 -0.27705 159 2PZ -0.03304 0.05780 0.14593 0.15837 0.13678 160 3S -0.24766 0.11793 -0.03665 0.09662 0.38220 161 3PX 0.02109 0.28260 0.27178 0.31603 0.48751 162 3PY 0.49865 0.34325 0.07037 -0.64348 0.56128 163 3PZ 0.09919 -0.11715 -0.24099 -0.47771 -0.39395 164 4XX 0.01864 -0.01554 0.00731 -0.02500 0.00745 165 4YY -0.05383 0.00795 0.01425 0.06548 0.03106 166 4ZZ 0.01853 0.00038 -0.01549 -0.01610 -0.01499 167 4XY 0.01114 0.00927 0.01495 -0.03491 0.00995 168 4XZ 0.01937 -0.01847 -0.00465 -0.02935 -0.03334 169 4YZ -0.00123 -0.00669 -0.01442 0.03398 -0.00652 170 14 H 1S 0.04347 0.01054 -0.09629 -0.10382 -0.02501 171 2S -0.00624 -0.09269 -0.08768 -0.14018 0.04347 172 15 H 1S 0.04939 -0.01804 -0.06014 0.04090 -0.15379 173 2S -0.08886 0.05247 0.08303 0.42056 0.05200 174 16 H 1S 0.04936 0.01786 -0.06014 0.04100 0.15377 175 2S -0.08889 -0.05243 0.08299 0.42068 -0.05220 176 17 H 1S 0.05015 -0.00925 -0.15018 -0.03702 -0.02375 177 2S 0.05601 0.08816 -0.01939 -0.23106 0.03249 178 18 H 1S 0.05397 -0.07869 -0.31632 0.09194 -0.17389 179 2S 0.01656 0.21870 -0.00288 -0.11516 0.10973 180 19 H 1S 0.05405 0.07869 -0.31631 0.09188 0.17392 181 2S 0.01667 -0.21865 -0.00296 -0.11506 -0.10965 182 20 H 1S 0.07976 -0.11280 -0.04662 0.29994 0.19565 183 2S -0.34569 0.08432 0.19237 0.04807 0.13914 184 21 H 1S 0.07966 0.11269 -0.04664 0.29983 -0.19573 185 2S -0.34554 -0.08430 0.19254 0.04807 -0.13909 186 22 H 1S 0.04344 -0.01059 -0.09629 -0.10377 0.02498 187 2S -0.00623 0.09276 -0.08774 -0.14011 -0.04341 188 23 H 1S 0.05013 0.00924 -0.15019 -0.03692 0.02381 189 2S 0.05595 -0.08821 -0.01941 -0.23089 -0.03240 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68026 0.69177 0.72548 0.73815 1 1 C 1S 0.00000 0.00001 0.00620 -0.02056 0.00000 2 2S 0.00001 -0.00003 -0.09193 -0.00963 -0.00003 3 2PX -0.00002 0.00002 0.01946 -0.03801 -0.00006 4 2PY 0.01450 0.05905 -0.00004 0.00004 -0.04080 5 2PZ -0.00003 0.00016 0.15505 -0.04714 -0.00015 6 3S 0.00000 -0.00002 0.06160 0.10450 0.00013 7 3PX 0.00016 0.00001 -0.30893 -0.03047 0.00031 8 3PY -0.01153 -0.09491 0.00009 -0.00010 0.17815 9 3PZ 0.00003 -0.00054 -0.41257 0.24325 0.00051 10 4XX 0.00000 0.00000 0.00407 0.01172 0.00006 11 4YY -0.00001 0.00000 -0.02024 0.00827 0.00001 12 4ZZ 0.00001 0.00003 0.01104 -0.04666 -0.00006 13 4XY -0.00647 -0.01350 -0.00001 -0.00001 -0.00508 14 4XZ 0.00001 -0.00002 -0.05218 0.01092 0.00008 15 4YZ 0.00624 -0.00343 0.00000 -0.00001 0.00597 16 2 C 1S 0.00299 0.01238 0.01254 -0.01722 0.00356 17 2S 0.14492 -0.01104 -0.24286 -0.17827 0.30948 18 2PX -0.25107 -0.24596 0.00232 0.08658 -0.33636 19 2PY -0.09219 0.03588 -0.19384 -0.05967 -0.35323 20 2PZ 0.00399 -0.02771 -0.30346 0.10741 -0.10836 21 3S -0.82862 -0.15617 0.58342 0.73353 -1.81400 22 3PX 0.69223 0.66915 -0.20357 -0.10543 0.96933 23 3PY 0.46568 -0.11416 0.42042 0.34446 1.06018 24 3PZ -0.46813 -0.05486 0.52437 0.00399 -0.36081 25 4XX 0.01588 -0.02125 0.02835 0.00624 0.02786 26 4YY -0.01918 0.00453 -0.00308 -0.01197 -0.05514 27 4ZZ 0.00200 0.00770 -0.03120 -0.02416 0.01512 28 4XY 0.00553 0.00004 -0.01229 -0.04185 0.01500 29 4XZ 0.01720 0.01091 -0.01011 -0.00444 0.00250 30 4YZ 0.00195 -0.00795 -0.01289 0.01987 -0.00167 31 3 C 1S -0.00300 -0.01236 0.01253 -0.01722 -0.00357 32 2S -0.14478 0.01091 -0.24279 -0.17817 -0.30961 33 2PX 0.25106 0.24583 0.00218 0.08640 0.33631 34 2PY -0.09232 0.03603 0.19399 0.05981 -0.35314 35 2PZ -0.00382 0.02750 -0.30352 0.10741 0.10829 36 3S 0.82813 0.15647 0.58287 0.73276 1.81427 37 3PX -0.69217 -0.66901 -0.20328 -0.10481 -0.96972 38 3PY 0.46608 -0.11443 -0.42076 -0.34489 1.05989 39 3PZ 0.46788 0.05527 0.52406 0.00372 0.36081 40 4XX -0.01590 0.02127 0.02835 0.00624 -0.02781 41 4YY 0.01918 -0.00454 -0.00311 -0.01199 0.05514 42 4ZZ -0.00198 -0.00772 -0.03120 -0.02417 -0.01518 43 4XY 0.00551 0.00002 0.01228 0.04184 0.01509 44 4XZ -0.01721 -0.01092 -0.01008 -0.00444 -0.00245 45 4YZ 0.00198 -0.00792 0.01289 -0.01987 -0.00176 46 4 H 1S 0.00008 -0.00003 -0.20244 -0.11926 0.00029 47 2S 0.00005 -0.00012 -0.17290 0.04234 -0.00002 48 5 H 1S 0.00003 0.00018 0.13411 -0.27275 -0.00029 49 2S 0.00000 0.00019 0.03716 0.00063 0.00003 50 6 O 1S 0.00306 0.00532 0.00253 0.01048 0.00591 51 2S 0.08957 0.08649 0.03193 -0.03932 0.05300 52 2PX 0.07755 0.11954 0.13631 0.13302 0.06778 53 2PY 0.03014 0.05691 0.09904 0.07883 0.01614 54 2PZ 0.01276 0.13672 0.09688 0.01338 0.01195 55 3S -0.51377 -0.45997 -0.39317 -0.21341 -0.50794 56 3PX -0.13503 -0.12470 -0.21843 -0.22017 -0.19605 57 3PY -0.08218 -0.06036 -0.05713 -0.05998 -0.10754 58 3PZ 0.06449 -0.00458 0.05052 0.05633 0.12977 59 4XX 0.01621 0.00964 -0.03323 -0.01998 0.01821 60 4YY 0.02507 0.03831 0.02549 -0.01242 -0.00103 61 4ZZ 0.01864 0.02237 0.01077 0.00360 0.02305 62 4XY -0.00928 -0.00122 -0.00980 -0.00299 -0.02226 63 4XZ 0.01854 0.00571 0.04168 -0.00041 0.02491 64 4YZ 0.02210 0.01684 0.00346 0.02436 0.04004 65 7 O 1S -0.00306 -0.00532 0.00253 0.01049 -0.00589 66 2S -0.08953 -0.08640 0.03210 -0.03933 -0.05296 67 2PX -0.07760 -0.11949 0.13643 0.13307 -0.06774 68 2PY 0.03025 0.05684 -0.09904 -0.07882 0.01592 69 2PZ -0.01276 -0.13662 0.09694 0.01332 -0.01199 70 3S 0.51386 0.45957 -0.39373 -0.21366 0.50740 71 3PX 0.13510 0.12457 -0.21856 -0.22032 0.19579 72 3PY -0.08219 -0.06027 0.05717 0.06002 -0.10729 73 3PZ -0.06457 0.00462 0.05050 0.05649 -0.12985 74 4XX -0.01619 -0.00965 -0.03317 -0.01998 -0.01825 75 4YY -0.02505 -0.03828 0.02554 -0.01243 0.00103 76 4ZZ -0.01863 -0.02234 0.01081 0.00360 -0.02297 77 4XY -0.00930 -0.00122 0.00980 0.00300 -0.02224 78 4XZ -0.01856 -0.00568 0.04168 -0.00038 -0.02494 79 4YZ 0.02211 0.01686 -0.00348 -0.02438 0.03996 80 8 C 1S 0.03341 -0.01269 0.00233 -0.02057 -0.00226 81 2S -0.36305 0.14250 -0.06167 0.07658 0.02985 82 2PX 0.18189 -0.05332 0.11968 -0.02737 -0.17421 83 2PY 0.43105 -0.38018 0.03980 0.27250 -0.05965 84 2PZ -0.18959 0.00915 0.21905 0.14508 0.11659 85 3S 1.35405 -0.49392 -0.19830 -0.88296 -0.04540 86 3PX -0.73059 0.17927 -0.18264 0.18398 0.57240 87 3PY -1.10495 1.17785 -0.02696 -0.60391 0.56064 88 3PZ 0.70830 -0.22694 -0.55554 -0.47762 -0.49030 89 4XX -0.00857 0.02160 0.02303 -0.02157 0.01862 90 4YY 0.03527 -0.03474 -0.01660 -0.01568 -0.00759 91 4ZZ -0.01894 0.01539 -0.02915 0.00280 -0.01240 92 4XY -0.00596 0.00590 0.08187 0.00066 0.00123 93 4XZ -0.00443 -0.02044 0.01861 0.04492 -0.02133 94 4YZ 0.00850 0.00061 0.01211 -0.02205 0.00451 95 9 C 1S -0.01400 -0.00841 0.01429 0.00263 0.00059 96 2S 0.21858 0.01741 -0.19792 -0.20497 0.02587 97 2PX 0.26796 -0.02143 0.00001 -0.60144 0.31953 98 2PY -0.18291 0.00763 0.29983 -0.00463 0.13202 99 2PZ 0.06335 -0.03480 0.04330 0.05549 0.20364 100 3S -0.74035 -0.24333 0.42981 0.65657 0.46682 101 3PX -0.39076 0.13943 0.38515 1.28393 -0.57575 102 3PY 0.61131 0.01679 -0.67363 0.02737 -0.44718 103 3PZ 0.24640 0.38566 0.09288 -0.44658 0.10120 104 4XX 0.00167 0.01036 -0.01113 0.01101 0.01415 105 4YY -0.01562 -0.00519 0.03444 -0.03787 -0.00748 106 4ZZ 0.01438 -0.00483 -0.01712 0.00587 0.01529 107 4XY -0.00390 -0.02111 0.01555 0.00186 -0.02189 108 4XZ 0.03875 0.02205 0.00297 -0.00526 -0.01396 109 4YZ -0.01257 0.02806 0.00583 0.01374 0.01526 110 10 C 1S 0.02713 -0.01105 0.00310 0.00262 -0.01278 111 2S -0.03214 -0.07475 -0.11112 0.06385 0.01140 112 2PX 0.20974 0.42545 -0.03946 0.10127 -0.28322 113 2PY 0.11707 -0.02742 0.03276 -0.01828 -0.22137 114 2PZ 0.17582 0.32666 -0.09966 0.03108 -0.05304 115 3S 0.27817 0.33984 -0.06798 0.21071 -0.31254 116 3PX -0.34133 -0.67958 -0.04590 -0.30921 0.49932 117 3PY -0.37612 -0.37671 0.06258 0.11374 0.00600 118 3PZ -0.24921 -0.65659 0.30909 -0.15574 0.61339 119 4XX -0.00588 0.00644 0.00540 -0.00330 0.00986 120 4YY 0.02400 0.00063 -0.01206 0.01484 -0.02901 121 4ZZ 0.01611 -0.01299 -0.00243 0.00508 -0.00715 122 4XY 0.00470 0.00628 0.00838 -0.00300 0.00714 123 4XZ -0.04814 -0.00090 0.02595 -0.00398 0.00668 124 4YZ 0.00859 -0.00422 0.05505 -0.02039 -0.01714 125 11 C 1S -0.02714 0.01104 0.00306 0.00260 0.01282 126 2S 0.03217 0.07459 -0.11110 0.06393 -0.01157 127 2PX -0.20966 -0.42533 -0.03922 0.10120 0.28279 128 2PY 0.11704 -0.02753 -0.03258 0.01843 -0.22116 129 2PZ -0.17581 -0.32670 -0.09940 0.03104 0.05316 130 3S -0.27834 -0.33995 -0.06818 0.21036 0.31256 131 3PX 0.34118 0.67919 -0.04620 -0.30916 -0.49908 132 3PY -0.37606 -0.37658 -0.06219 -0.11384 0.00521 133 3PZ 0.24931 0.65701 0.30865 -0.15543 -0.61293 134 4XX 0.00586 -0.00642 0.00542 -0.00328 -0.00990 135 4YY -0.02399 -0.00066 -0.01213 0.01483 0.02902 136 4ZZ -0.01611 0.01297 -0.00243 0.00505 0.00718 137 4XY 0.00473 0.00628 -0.00838 0.00300 0.00716 138 4XZ 0.04815 0.00093 0.02596 -0.00397 -0.00669 139 4YZ 0.00859 -0.00426 -0.05504 0.02039 -0.01722 140 12 C 1S 0.01400 0.00842 0.01428 0.00264 -0.00060 141 2S -0.21858 -0.01764 -0.19798 -0.20498 -0.02623 142 2PX -0.26813 0.02127 0.00014 -0.60127 -0.31962 143 2PY -0.18287 0.00737 -0.30004 0.00475 0.13134 144 2PZ -0.06335 0.03468 0.04334 0.05543 -0.20326 145 3S 0.74042 0.24377 0.43011 0.65689 -0.46581 146 3PX 0.39095 -0.13875 0.38503 1.28372 0.57628 147 3PY 0.61130 0.01727 0.67429 -0.02768 -0.44537 148 3PZ -0.24653 -0.38528 0.09316 -0.44624 -0.10147 149 4XX -0.00167 -0.01038 -0.01112 0.01101 -0.01416 150 4YY 0.01562 0.00525 0.03444 -0.03787 0.00754 151 4ZZ -0.01438 0.00480 -0.01711 0.00590 -0.01537 152 4XY -0.00391 -0.02113 -0.01549 -0.00187 -0.02188 153 4XZ -0.03877 -0.02204 0.00297 -0.00527 0.01398 154 4YZ -0.01259 0.02805 -0.00589 -0.01373 0.01521 155 13 C 1S -0.03341 0.01269 0.00231 -0.02057 0.00224 156 2S 0.36313 -0.14253 -0.06140 0.07656 -0.03000 157 2PX -0.18205 0.05336 0.11940 -0.02755 0.17406 158 2PY 0.43122 -0.38024 -0.03920 -0.27246 -0.05971 159 2PZ 0.18937 -0.00869 0.21925 0.14530 -0.11625 160 3S -1.35399 0.49374 -0.19917 -0.88279 0.04527 161 3PX 0.73081 -0.17931 -0.18174 0.18451 -0.57170 162 3PY -1.10560 1.17799 0.02481 0.60353 0.56061 163 3PZ -0.70775 0.22565 -0.55653 -0.47823 0.48884 164 4XX 0.00854 -0.02159 0.02303 -0.02156 -0.01865 165 4YY -0.03523 0.03473 -0.01663 -0.01566 0.00760 166 4ZZ 0.01894 -0.01541 -0.02912 0.00277 0.01236 167 4XY -0.00595 0.00585 -0.08187 -0.00064 0.00111 168 4XZ 0.00440 0.02045 0.01861 0.04490 0.02132 169 4YZ 0.00856 0.00057 -0.01213 0.02205 0.00457 170 14 H 1S 0.16690 -0.09434 0.26510 -0.14310 0.00011 171 2S 0.29323 -0.23800 -0.07174 0.08457 -0.29297 172 15 H 1S -0.00813 -0.11799 0.09506 -0.08244 -0.11909 173 2S -0.08396 0.02848 0.18077 0.03269 0.15601 174 16 H 1S 0.00816 0.11807 0.09492 -0.08247 0.11909 175 2S 0.08408 -0.02829 0.18101 0.03272 -0.15520 176 17 H 1S -0.08928 0.09929 -0.11479 -0.01216 0.17239 177 2S -0.27924 0.27601 -0.11317 -0.12622 0.24054 178 18 H 1S -0.12521 0.04824 0.07848 0.01074 0.11907 179 2S 0.07866 -0.20192 -0.22940 0.01107 0.02290 180 19 H 1S 0.12523 -0.04827 0.07866 0.01086 -0.11869 181 2S -0.07860 0.20175 -0.22980 0.01108 -0.02348 182 20 H 1S 0.03796 -0.14248 0.09297 -0.15545 0.00448 183 2S 0.30803 0.04300 -0.05836 -0.10472 0.30488 184 21 H 1S -0.03783 0.14273 0.09295 -0.15541 -0.00503 185 2S -0.30789 -0.04311 -0.05815 -0.10455 -0.30435 186 22 H 1S -0.16709 0.09455 0.26492 -0.14307 -0.00006 187 2S -0.29326 0.23796 -0.07217 0.08438 0.29258 188 23 H 1S 0.08934 -0.09940 -0.11455 -0.01207 -0.17255 189 2S 0.27911 -0.27617 -0.11256 -0.12611 -0.24120 86 87 88 89 90 V V V V V Eigenvalues -- 0.74699 0.76305 0.80486 0.81295 0.82476 1 1 C 1S 0.01012 -0.01310 0.00002 -0.03640 0.04842 2 2S 0.06000 0.09752 0.00006 -0.29468 0.17710 3 2PX -0.10444 -0.07447 0.00016 -0.33756 -0.11341 4 2PY 0.00008 0.00000 0.00343 -0.00002 0.00002 5 2PZ -0.25478 -0.04907 0.00017 -0.54385 -0.68873 6 3S -0.01600 -0.15473 -0.00012 0.67925 -0.44842 7 3PX 0.65821 0.20777 -0.00017 0.61159 0.35011 8 3PY -0.00026 0.00002 -0.07794 0.00007 -0.00006 9 3PZ 0.78380 0.14642 -0.00051 1.32534 1.42588 10 4XX 0.05409 -0.01392 0.00002 -0.05362 -0.04475 11 4YY 0.05371 0.03172 0.00001 -0.02655 0.01353 12 4ZZ -0.06084 -0.01803 0.00000 0.00998 0.11130 13 4XY 0.00000 -0.00001 -0.01159 0.00000 0.00000 14 4XZ 0.11371 0.00865 0.00003 -0.06851 -0.07694 15 4YZ -0.00001 0.00000 0.01395 0.00001 0.00001 16 2 C 1S -0.00484 -0.00629 -0.00772 0.00234 -0.02185 17 2S 0.13174 0.14624 0.06507 0.03691 0.01874 18 2PX -0.01017 0.16308 -0.14951 0.09575 0.02957 19 2PY -0.02930 -0.09325 -0.45786 0.11406 -0.01667 20 2PZ 0.02754 0.20255 0.16809 -0.02392 -0.01228 21 3S -0.12465 0.23491 -1.02540 -0.13386 0.06156 22 3PX -0.12606 -0.10713 0.61658 -0.23497 -0.04121 23 3PY 0.12314 0.32916 1.70504 -0.30744 0.11508 24 3PZ -0.06388 -0.18892 -0.36434 0.14813 -0.05550 25 4XX 0.01209 -0.02361 0.01202 0.02513 -0.04619 26 4YY 0.02141 0.03112 -0.07973 -0.01754 0.01789 27 4ZZ -0.01801 0.00377 0.02496 0.02681 -0.01483 28 4XY -0.07027 -0.03938 0.00314 -0.00052 -0.00232 29 4XZ 0.02695 -0.02700 -0.01689 -0.05699 0.05356 30 4YZ 0.05116 -0.01255 -0.01769 -0.02238 0.02979 31 3 C 1S -0.00482 -0.00629 0.00771 0.00233 -0.02184 32 2S 0.13213 0.14601 -0.06511 0.03699 0.01862 33 2PX -0.01074 0.16331 0.14936 0.09588 0.02957 34 2PY 0.02988 0.09291 -0.45782 -0.11450 0.01673 35 2PZ 0.02764 0.20261 -0.16799 -0.02435 -0.01206 36 3S -0.12785 0.23615 1.02541 -0.13295 0.06134 37 3PX -0.12404 -0.10781 -0.61638 -0.23585 -0.04087 38 3PY -0.12534 -0.32834 1.70491 0.30933 -0.11575 39 3PZ -0.06527 -0.18874 0.36391 0.14954 -0.05634 40 4XX 0.01210 -0.02363 -0.01204 0.02515 -0.04620 41 4YY 0.02131 0.03118 0.07973 -0.01745 0.01787 42 4ZZ -0.01798 0.00374 -0.02497 0.02677 -0.01482 43 4XY 0.07024 0.03938 0.00314 0.00052 0.00233 44 4XZ 0.02696 -0.02700 0.01694 -0.05698 0.05355 45 4YZ -0.05116 0.01254 -0.01774 0.02237 -0.02980 46 4 H 1S 0.42816 -0.10688 0.00028 -0.53961 -0.10150 47 2S 0.19009 0.23670 -0.00044 1.03327 1.09356 48 5 H 1S -0.33134 -0.14010 0.00006 0.00698 0.75987 49 2S 0.03485 0.06832 0.00036 -1.06630 -1.32233 50 6 O 1S 0.01077 0.00575 -0.00410 0.00800 -0.00380 51 2S 0.03387 -0.02272 0.03051 -0.18153 0.17788 52 2PX -0.04240 0.07630 -0.01816 0.19287 -0.17585 53 2PY 0.16281 0.08048 0.01315 0.04363 -0.02559 54 2PZ -0.07663 0.00949 -0.00091 -0.07580 0.20038 55 3S -0.25804 -0.07764 -0.13730 0.00576 -0.14781 56 3PX -0.05365 -0.11349 0.10048 -0.26591 0.11902 57 3PY -0.19217 -0.03858 -0.12397 -0.23126 0.13566 58 3PZ -0.04956 0.02486 -0.02610 -0.06382 -0.31865 59 4XX 0.00680 0.00824 0.01903 -0.04728 0.07336 60 4YY -0.02064 -0.01744 -0.02965 -0.06176 0.06069 61 4ZZ 0.04588 -0.01054 0.01719 -0.05526 0.03666 62 4XY -0.01373 -0.00858 -0.03109 0.02253 -0.03526 63 4XZ -0.03083 -0.00700 0.00348 0.03586 0.00760 64 4YZ 0.03916 0.01430 0.01025 -0.03356 -0.02395 65 7 O 1S 0.01078 0.00575 0.00410 0.00800 -0.00380 66 2S 0.03392 -0.02275 -0.03043 -0.18159 0.17791 67 2PX -0.04227 0.07626 0.01795 0.19286 -0.17585 68 2PY -0.16284 -0.08045 0.01312 -0.04366 0.02563 69 2PZ -0.07659 0.00945 0.00091 -0.07582 0.20039 70 3S -0.25902 -0.07732 0.13734 0.00620 -0.14807 71 3PX -0.05410 -0.11340 -0.10022 -0.26578 0.11891 72 3PY 0.19240 0.03849 -0.12405 0.23118 -0.13567 73 3PZ -0.04929 0.02482 0.02620 -0.06379 -0.31865 74 4XX 0.00681 0.00823 -0.01900 -0.04730 0.07337 75 4YY -0.02065 -0.01743 0.02967 -0.06175 0.06070 76 4ZZ 0.04592 -0.01056 -0.01716 -0.05530 0.03669 77 4XY 0.01379 0.00856 -0.03107 -0.02258 0.03527 78 4XZ -0.03078 -0.00702 -0.00350 0.03586 0.00759 79 4YZ -0.03923 -0.01428 0.01023 0.03357 0.02394 80 8 C 1S 0.00496 0.02119 -0.00062 0.00547 -0.00246 81 2S -0.06868 0.08104 -0.01309 0.05594 0.04227 82 2PX -0.04929 0.18933 0.01368 0.01773 -0.02784 83 2PY -0.14874 -0.13613 0.22727 0.00306 0.03276 84 2PZ 0.05469 -0.02913 0.38734 -0.06957 -0.03321 85 3S 0.26811 0.14529 0.07877 -0.35934 -0.14448 86 3PX 0.21789 -0.65416 0.22946 0.00926 0.03155 87 3PY 0.45968 0.14950 -1.04913 -0.17431 -0.05984 88 3PZ -0.30466 0.14173 -1.30880 0.19085 -0.01527 89 4XX -0.00629 0.02780 -0.04701 0.02604 0.00371 90 4YY 0.01691 0.00217 0.01877 -0.00965 0.00598 91 4ZZ -0.01472 0.00980 0.02142 -0.00795 -0.00607 92 4XY 0.04704 0.00055 -0.00241 -0.00572 0.01025 93 4XZ -0.01875 -0.00566 0.01297 0.00610 0.01202 94 4YZ -0.02490 0.04256 -0.01034 0.00554 0.01625 95 9 C 1S -0.01328 0.00259 0.01210 -0.01068 -0.00458 96 2S -0.02081 0.13463 -0.15483 0.27144 -0.12647 97 2PX 0.05435 -0.03459 -0.34012 0.02924 -0.08322 98 2PY 0.28857 -0.10340 0.08676 -0.12330 0.03065 99 2PZ 0.04940 -0.55734 -0.16216 0.18853 -0.06262 100 3S 0.25739 0.13536 0.58179 -0.73649 0.49358 101 3PX -0.13980 -0.12638 1.21176 -0.01561 0.14565 102 3PY -1.04220 -0.00756 -0.02352 0.13681 -0.11048 103 3PZ 0.16034 1.25975 -0.06884 -0.78529 0.23167 104 4XX -0.01102 -0.03175 0.02417 -0.00879 0.00131 105 4YY 0.03203 0.02708 -0.03336 0.01838 -0.01715 106 4ZZ -0.01937 0.03473 0.01517 -0.00204 0.00397 107 4XY -0.00140 0.00034 -0.01276 -0.00433 0.00288 108 4XZ 0.00287 -0.00949 -0.01783 -0.00125 0.00678 109 4YZ 0.00542 -0.04401 0.00466 0.01692 -0.00794 110 10 C 1S 0.01220 -0.02005 -0.02025 0.01426 0.00358 111 2S -0.02202 0.21869 0.05090 -0.07711 -0.04133 112 2PX -0.22086 0.07130 0.06557 -0.17883 0.09688 113 2PY -0.11334 0.16099 0.17430 -0.23584 -0.00326 114 2PZ -0.05043 -0.20234 0.02546 -0.05844 -0.06333 115 3S -0.27274 -0.95230 0.57447 0.97428 -0.19610 116 3PX 0.16969 -0.23187 -0.28403 0.25745 -0.19237 117 3PY 0.25321 -0.45459 -0.64346 0.64940 -0.08858 118 3PZ 0.39432 0.45481 -0.66246 -0.05706 0.20526 119 4XX -0.02252 0.02453 0.00102 -0.04544 0.00849 120 4YY 0.01617 -0.00381 0.02833 0.01700 -0.00633 121 4ZZ 0.00168 -0.02144 -0.02642 0.02665 -0.00915 122 4XY -0.00061 -0.02099 -0.00259 0.02252 -0.01099 123 4XZ -0.00209 -0.00215 0.01636 -0.00742 -0.01047 124 4YZ 0.05023 0.05550 -0.00007 -0.02734 0.02499 125 11 C 1S 0.01219 -0.02005 0.02024 0.01431 0.00358 126 2S -0.02209 0.21872 -0.05088 -0.07745 -0.04127 127 2PX -0.22147 0.07142 -0.06545 -0.17885 0.09703 128 2PY 0.11371 -0.16116 0.17411 0.23588 0.00346 129 2PZ -0.05066 -0.20217 -0.02551 -0.05892 -0.06339 130 3S -0.27316 -0.95237 -0.57526 0.97432 -0.19688 131 3PX 0.17051 -0.23204 0.28370 0.25725 -0.19292 132 3PY -0.25328 0.45482 -0.64266 -0.65014 0.08787 133 3PZ 0.39584 0.45419 0.66281 -0.05487 0.20565 134 4XX -0.02252 0.02455 -0.00099 -0.04549 0.00850 135 4YY 0.01609 -0.00385 -0.02835 0.01702 -0.00640 136 4ZZ 0.00170 -0.02139 0.02642 0.02663 -0.00912 137 4XY 0.00061 0.02099 -0.00257 -0.02251 0.01098 138 4XZ -0.00209 -0.00217 -0.01637 -0.00741 -0.01049 139 4YZ -0.05020 -0.05551 -0.00008 0.02734 -0.02499 140 12 C 1S -0.01328 0.00258 -0.01209 -0.01068 -0.00459 141 2S -0.02083 0.13462 0.15450 0.27150 -0.12656 142 2PX 0.05464 -0.03460 0.34005 0.02934 -0.08325 143 2PY -0.28874 0.10323 0.08657 0.12342 -0.03065 144 2PZ 0.04992 -0.55753 0.16210 0.18873 -0.06259 145 3S 0.25876 0.13503 -0.58093 -0.73577 0.49402 146 3PX -0.14015 -0.12643 -1.21166 -0.01584 0.14590 147 3PY 1.04325 0.00795 -0.02299 -0.13676 0.11083 148 3PZ 0.15972 1.25989 0.06923 -0.78566 0.23172 149 4XX -0.01101 -0.03176 -0.02415 -0.00881 0.00128 150 4YY 0.03201 0.02713 0.03335 0.01840 -0.01712 151 4ZZ -0.01933 0.03468 -0.01519 -0.00203 0.00396 152 4XY 0.00145 -0.00034 -0.01274 0.00431 -0.00288 153 4XZ 0.00284 -0.00948 0.01783 -0.00127 0.00680 154 4YZ -0.00548 0.04402 0.00465 -0.01692 0.00795 155 13 C 1S 0.00497 0.02119 0.00061 0.00546 -0.00246 156 2S -0.06865 0.08100 0.01303 0.05609 0.04218 157 2PX -0.04965 0.18946 -0.01374 0.01759 -0.02776 158 2PY 0.14868 0.13614 0.22706 -0.00310 -0.03274 159 2PZ 0.05484 -0.02926 -0.38743 -0.06988 -0.03306 160 3S 0.26787 0.14537 -0.07842 -0.35995 -0.14456 161 3PX 0.21926 -0.65458 -0.22944 0.00967 0.03135 162 3PY -0.46026 -0.14939 -1.04865 0.17438 0.05974 163 3PZ -0.30543 0.14206 1.30905 0.19144 -0.01569 164 4XX -0.00627 0.02779 0.04697 0.02608 0.00372 165 4YY 0.01694 0.00212 -0.01875 -0.00965 0.00596 166 4ZZ -0.01477 0.00984 -0.02142 -0.00798 -0.00607 167 4XY -0.04706 -0.00056 -0.00246 0.00571 -0.01024 168 4XZ -0.01874 -0.00566 -0.01297 0.00611 0.01205 169 4YZ 0.02488 -0.04255 -0.01035 -0.00555 -0.01625 170 14 H 1S 0.05747 0.24703 -0.19042 0.11682 0.02744 171 2S -0.20281 0.20537 0.36149 -0.01961 -0.04422 172 15 H 1S 0.03220 0.13871 -0.02178 0.04547 -0.05990 173 2S 0.43242 -0.05447 0.10145 0.00480 0.03230 174 16 H 1S 0.03206 0.13878 0.02170 0.04556 -0.05988 175 2S 0.43276 -0.05458 -0.10143 0.00484 0.03231 176 17 H 1S -0.01825 0.08884 -0.17677 -0.00379 -0.05380 177 2S -0.26067 0.15267 0.54925 0.21759 0.08009 178 18 H 1S 0.15946 -0.03641 0.01143 0.02803 0.08478 179 2S -0.32065 -0.11122 -0.43471 -0.20942 -0.17957 180 19 H 1S 0.15967 -0.03641 -0.01129 0.02789 0.08475 181 2S -0.32038 -0.11130 0.43478 -0.20822 -0.17908 182 20 H 1S -0.30438 0.03233 -0.16000 0.11666 -0.23307 183 2S 0.30862 -0.22615 0.76541 0.03754 0.12878 184 21 H 1S -0.30446 0.03243 0.15984 0.11691 -0.23309 185 2S 0.30966 -0.22638 -0.76531 0.03605 0.12945 186 22 H 1S 0.05749 0.24702 0.19029 0.11699 0.02752 187 2S -0.20343 0.20549 -0.36164 -0.01996 -0.04417 188 23 H 1S -0.01802 0.08877 0.17661 -0.00357 -0.05385 189 2S -0.26029 0.15257 -0.54946 0.21697 0.08033 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84785 0.84912 0.85917 0.86660 1 1 C 1S -0.00001 -0.02377 0.00006 0.02837 0.00000 2 2S -0.00011 0.31577 -0.00078 -0.59576 -0.00020 3 2PX -0.00002 -0.19374 0.00046 0.21637 0.00011 4 2PY -0.00083 0.00000 -0.00219 -0.00002 -0.00932 5 2PZ 0.00003 -0.20040 0.00055 -0.11535 0.00014 6 3S 0.00016 -0.61451 0.00153 1.22880 0.00043 7 3PX -0.00002 0.53152 -0.00127 -0.50227 -0.00021 8 3PY -0.00693 -0.00034 -0.09535 0.00003 0.00536 9 3PZ 0.00005 0.29474 -0.00093 0.49021 -0.00037 10 4XX 0.00001 -0.06493 0.00015 0.07536 0.00000 11 4YY -0.00003 0.06262 -0.00014 -0.11137 -0.00002 12 4ZZ -0.00002 0.01436 -0.00002 -0.00161 -0.00001 13 4XY -0.00329 0.00004 0.01037 0.00000 0.00179 14 4XZ 0.00002 -0.04609 0.00011 0.02651 0.00002 15 4YZ -0.00986 0.00002 0.00672 0.00000 0.00534 16 2 C 1S -0.01140 0.01828 -0.01129 -0.00757 -0.00193 17 2S 0.20702 -0.10908 0.01844 -0.17791 -0.03707 18 2PX -0.03422 -0.28085 -0.01536 0.14963 0.06445 19 2PY 0.07567 -0.17905 0.09845 0.06930 0.29333 20 2PZ -0.43107 0.18484 -0.21030 -0.07230 -0.13769 21 3S 0.14348 0.27613 0.02832 0.21602 0.57109 22 3PX -0.25709 0.43804 -0.07038 -0.38652 -0.27766 23 3PY -0.86464 0.36866 -0.06606 -0.13018 -0.85345 24 3PZ 1.63484 -0.44741 0.72166 0.26180 0.42904 25 4XX 0.00631 -0.00590 0.03309 0.03825 0.01771 26 4YY 0.02540 0.00689 0.00858 -0.02731 0.03877 27 4ZZ 0.02272 -0.01057 -0.03372 -0.01439 -0.03353 28 4XY -0.00160 0.00521 -0.01222 0.00289 -0.01094 29 4XZ -0.01044 -0.01894 0.00462 0.00255 0.01683 30 4YZ 0.00332 -0.01486 0.00908 -0.03374 0.01819 31 3 C 1S 0.01140 0.01836 0.01118 -0.00756 0.00192 32 2S -0.20691 -0.10928 -0.01742 -0.17796 0.03725 33 2PX 0.03436 -0.28078 0.01692 0.14964 -0.06444 34 2PY 0.07558 0.17981 0.09738 -0.06938 0.29328 35 2PZ 0.43100 0.18641 0.20906 -0.07224 0.13748 36 3S -0.14367 0.27557 -0.03056 0.21651 -0.57139 37 3PX 0.25688 0.43886 0.06809 -0.38673 0.27772 38 3PY -0.86450 -0.36985 -0.06385 0.13085 -0.85339 39 3PZ -1.63442 -0.45295 -0.71881 0.26162 -0.42855 40 4XX -0.00626 -0.00611 -0.03308 0.03823 -0.01768 41 4YY -0.02542 0.00681 -0.00858 -0.02728 -0.03875 42 4ZZ -0.02270 -0.01036 0.03381 -0.01438 0.03352 43 4XY -0.00162 -0.00529 -0.01218 -0.00290 -0.01093 44 4XZ 0.01041 -0.01897 -0.00454 0.00256 -0.01685 45 4YZ 0.00334 0.01492 0.00895 0.03374 0.01818 46 4 H 1S 0.00004 -0.40810 0.00096 0.47466 0.00010 47 2S -0.00011 0.91945 -0.00228 -0.79307 -0.00045 48 5 H 1S -0.00012 -0.00082 0.00005 0.18061 -0.00001 49 2S 0.00001 -0.02786 0.00015 -0.75919 0.00013 50 6 O 1S -0.00563 -0.00136 -0.00254 0.00112 0.00061 51 2S -0.05965 -0.08312 0.03951 0.04955 -0.06790 52 2PX 0.03276 0.06072 -0.02027 -0.04901 -0.04433 53 2PY 0.00373 0.03305 -0.04187 -0.02084 0.01551 54 2PZ 0.10966 0.02593 -0.01487 0.00303 -0.06114 55 3S 0.44830 0.32536 0.10583 -0.32858 0.21281 56 3PX 0.13628 -0.03352 0.13987 -0.02725 0.06194 57 3PY 0.10140 0.06250 0.04478 -0.04768 0.03189 58 3PZ -0.04464 -0.06650 0.00035 -0.00458 0.05710 59 4XX -0.01360 0.00672 0.03784 -0.04702 -0.01166 60 4YY -0.01387 -0.03596 0.01541 0.05665 0.00087 61 4ZZ -0.01919 -0.04020 -0.01262 0.02845 -0.03897 62 4XY 0.01597 -0.01907 0.01333 0.03681 0.01761 63 4XZ -0.00866 -0.01940 0.00048 0.02889 0.01098 64 4YZ 0.00541 -0.02716 -0.01170 0.00735 -0.01495 65 7 O 1S 0.00563 -0.00134 0.00255 0.00112 -0.00061 66 2S 0.05961 -0.08331 -0.03919 0.04951 0.06785 67 2PX -0.03263 0.06086 0.01995 -0.04898 0.04437 68 2PY 0.00379 -0.03331 -0.04181 0.02080 0.01546 69 2PZ -0.10981 0.02601 0.01469 0.00304 0.06113 70 3S -0.44849 0.32433 -0.10748 -0.32857 -0.21289 71 3PX -0.13650 -0.03456 -0.13969 -0.02729 -0.06197 72 3PY 0.10147 -0.06216 0.04533 0.04768 0.03201 73 3PZ 0.04480 -0.06649 0.00002 -0.00459 -0.05702 74 4XX 0.01356 0.00649 -0.03788 -0.04705 0.01163 75 4YY 0.01387 -0.03604 -0.01529 0.05665 -0.00090 76 4ZZ 0.01920 -0.04009 0.01280 0.02845 0.03898 77 4XY 0.01594 0.01917 0.01324 -0.03681 0.01759 78 4XZ 0.00868 -0.01941 -0.00036 0.02889 -0.01097 79 4YZ 0.00541 0.02708 -0.01184 -0.00736 -0.01497 80 8 C 1S -0.00708 -0.00207 -0.00894 0.01126 0.00078 81 2S 0.15880 -0.23613 0.11103 0.18863 0.05355 82 2PX -0.38885 0.16922 -0.00405 0.39005 0.18615 83 2PY 0.22262 -0.09733 0.18055 0.04290 0.14440 84 2PZ -0.24023 0.31251 0.15172 0.28183 0.18813 85 3S -0.14491 0.88135 -0.87591 -0.76489 -0.07387 86 3PX 1.39293 -0.18245 0.25634 -0.62031 -0.42767 87 3PY -1.09196 0.43364 -0.93190 -0.33038 -0.51533 88 3PZ 0.41599 -0.46220 -1.14748 -0.36679 -0.85147 89 4XX -0.01276 -0.06157 0.03314 -0.02695 -0.00381 90 4YY 0.02646 -0.00717 0.02136 0.00230 0.01361 91 4ZZ 0.00694 0.03950 -0.06754 0.05596 -0.00074 92 4XY 0.00452 -0.04204 0.00463 -0.07051 -0.01466 93 4XZ -0.00587 -0.02782 0.04343 0.02903 0.00052 94 4YZ 0.00806 -0.08289 0.00638 -0.03909 0.00630 95 9 C 1S 0.01293 0.01206 -0.00774 0.00052 -0.02484 96 2S -0.06627 -0.00536 -0.06923 0.09014 0.23062 97 2PX -0.13269 0.14392 -0.25078 0.02667 -0.02279 98 2PY 0.00015 0.17125 0.24069 -0.04581 0.23535 99 2PZ 0.00512 -0.02302 0.16221 0.01883 0.12374 100 3S 0.32108 -0.20366 1.44562 -0.05778 -0.78209 101 3PX 0.48964 -0.31643 1.39816 0.19742 0.30425 102 3PY 0.28796 -0.28165 -1.22354 -0.00141 -0.25890 103 3PZ -0.74878 0.38799 -0.48812 -0.33016 -0.36053 104 4XX 0.03970 0.01101 -0.01079 0.01115 0.05056 105 4YY -0.04018 0.00996 -0.00030 -0.00273 -0.08248 106 4ZZ 0.01087 -0.00413 0.03243 0.00414 0.03978 107 4XY -0.00202 -0.00943 0.03200 0.01358 0.00922 108 4XZ -0.03137 0.00025 -0.00021 -0.00561 -0.00511 109 4YZ 0.00533 -0.00711 0.00129 -0.00988 0.04978 110 10 C 1S 0.01250 -0.01441 0.01509 0.00244 -0.02008 111 2S -0.25406 0.11455 0.04121 0.05266 0.19903 112 2PX -0.03031 -0.02691 0.33323 0.01807 -0.18877 113 2PY 0.35195 0.15037 -0.43502 -0.10348 0.09695 114 2PZ -0.04075 0.08763 -0.27580 -0.19464 0.45522 115 3S 1.50919 -0.57882 -1.44902 0.40482 0.16852 116 3PX 0.19884 0.10877 -1.39306 -0.03723 0.57293 117 3PY -0.79504 -0.32476 1.95148 0.34882 -0.59520 118 3PZ -0.26934 -0.11870 1.49257 0.25560 -1.43815 119 4XX -0.01688 0.01188 0.00998 -0.03516 0.01872 120 4YY 0.04398 0.00402 -0.06335 0.01867 0.03640 121 4ZZ -0.02807 -0.01543 0.01944 0.01818 -0.00623 122 4XY -0.00164 -0.00048 0.00840 0.02048 0.01834 123 4XZ 0.02265 0.01514 -0.00495 0.01949 0.03005 124 4YZ -0.00645 -0.00057 -0.00570 0.00672 -0.04855 125 11 C 1S -0.01249 -0.01450 -0.01499 0.00242 0.02009 126 2S 0.25395 0.11434 -0.04200 0.05240 -0.19897 127 2PX 0.03026 -0.02901 -0.33321 0.01767 0.18891 128 2PY 0.35224 -0.15287 -0.43386 0.10292 0.09671 129 2PZ 0.04063 0.08941 0.27556 -0.19428 -0.45533 130 3S -1.50773 -0.57021 1.45266 0.40751 -0.16879 131 3PX -0.19876 0.11756 1.39308 -0.03558 -0.57329 132 3PY -0.79575 0.33626 1.94856 -0.34649 -0.59430 133 3PZ 0.26935 -0.12818 -1.49294 0.25347 1.43857 134 4XX 0.01684 0.01182 -0.01004 -0.03520 -0.01871 135 4YY -0.04397 0.00439 0.06329 0.01874 -0.03645 136 4ZZ 0.02810 -0.01553 -0.01932 0.01818 0.00627 137 4XY -0.00172 0.00055 0.00844 -0.02045 0.01834 138 4XZ -0.02264 0.01514 0.00483 0.01950 -0.03008 139 4YZ -0.00635 0.00050 -0.00574 -0.00672 -0.04854 140 12 C 1S -0.01295 0.01211 0.00767 0.00054 0.02484 141 2S 0.06657 -0.00493 0.06923 0.09009 -0.23064 142 2PX 0.13272 0.14551 0.24984 0.02690 0.02282 143 2PY 0.00036 -0.16966 0.24179 0.04631 0.23540 144 2PZ -0.00485 -0.02397 -0.16209 0.01877 -0.12395 145 3S -0.32205 -0.21317 -1.44431 -0.05925 0.78244 146 3PX -0.48961 -0.32566 -1.39653 0.19636 -0.30433 147 3PY 0.28794 0.27397 -1.22526 -0.00086 -0.25891 148 3PZ 0.74732 0.39105 0.48606 -0.33023 0.36091 149 4XX -0.03971 0.01104 0.01073 0.01115 -0.05056 150 4YY 0.04020 0.01001 0.00024 -0.00270 0.08251 151 4ZZ -0.01088 -0.00437 -0.03243 0.00407 -0.03982 152 4XY -0.00198 0.00964 0.03195 -0.01354 0.00926 153 4XZ 0.03138 0.00028 0.00018 -0.00561 0.00511 154 4YZ 0.00526 0.00712 0.00122 0.00984 0.04973 155 13 C 1S 0.00709 -0.00201 0.00894 0.01126 -0.00078 156 2S -0.15877 -0.23695 -0.10950 0.18855 -0.05338 157 2PX 0.38893 0.16926 0.00261 0.38996 -0.18610 158 2PY 0.22267 0.09874 0.17983 -0.04273 0.14427 159 2PZ 0.24006 0.31139 -0.15413 0.28183 -0.18827 160 3S 0.14427 0.88703 0.87054 -0.76380 0.07355 161 3PX -1.39313 -0.18431 -0.25476 -0.62025 0.42743 162 3PY -1.09159 -0.44027 -0.92859 0.32988 -0.51479 163 3PZ -0.41517 -0.45404 1.15139 -0.36637 0.85190 164 4XX 0.01280 -0.06176 -0.03272 -0.02695 0.00381 165 4YY -0.02649 -0.00725 -0.02128 0.00231 -0.01359 166 4ZZ -0.00694 0.03985 0.06723 0.05598 0.00074 167 4XY 0.00451 0.04206 0.00429 0.07052 -0.01466 168 4XZ 0.00589 -0.02811 -0.04329 0.02893 -0.00051 169 4YZ 0.00806 0.08296 0.00585 0.03913 0.00628 170 14 H 1S -0.05968 -0.34759 0.12565 -0.17070 -0.06937 171 2S -0.48213 0.33711 0.10633 0.85438 0.56156 172 15 H 1S -0.00281 -0.01749 -0.15601 0.01212 -0.28008 173 2S -0.03438 0.18667 0.62665 0.04751 0.68942 174 16 H 1S 0.00286 -0.01642 0.15624 0.01240 0.28014 175 2S 0.03422 0.18241 -0.62827 0.04630 -0.68966 176 17 H 1S 0.09502 0.28655 0.15490 0.37531 0.01488 177 2S -0.65334 -0.85555 0.07571 -0.43278 0.42631 178 18 H 1S -0.00737 -0.08638 -0.17948 0.01305 0.32305 179 2S -0.22404 0.33629 1.42187 -0.27066 -1.28246 180 19 H 1S 0.00727 -0.08534 0.18015 0.01327 -0.32298 181 2S 0.22399 0.32766 -1.42382 -0.27242 1.28232 182 20 H 1S 0.01644 0.09876 0.22790 0.00606 0.23056 183 2S -1.13673 -0.48747 -0.52013 0.13746 -0.63579 184 21 H 1S -0.01631 0.09724 -0.22858 0.00597 -0.23063 185 2S 1.13679 -0.48337 0.52334 0.13740 0.63615 186 22 H 1S 0.05990 -0.34831 -0.12333 -0.17084 0.06940 187 2S 0.48213 0.33624 -0.10917 0.85428 -0.56145 188 23 H 1S -0.09497 0.28551 -0.15715 0.37526 -0.01494 189 2S 0.65374 -0.85621 -0.06956 -0.43269 -0.42603 96 97 98 99 100 V V V V V Eigenvalues -- 0.88235 0.88804 0.89109 0.89726 0.90404 1 1 C 1S 0.01465 -0.00001 0.00001 -0.00424 0.01174 2 2S -0.12371 0.00056 -0.00076 -0.79070 -0.10056 3 2PX 0.01096 -0.00019 0.00029 0.27494 0.06489 4 2PY 0.00001 0.00344 0.00624 -0.00004 0.00000 5 2PZ -0.20278 0.00027 -0.00016 -0.15243 -0.02802 6 3S 0.15759 -0.00141 0.00197 2.08108 0.35787 7 3PX -0.20713 0.00028 -0.00024 -0.22219 0.15463 8 3PY 0.00002 0.00896 -0.06149 0.00013 -0.00002 9 3PZ 0.74343 -0.00069 0.00015 0.09503 -0.06050 10 4XX 0.05571 -0.00003 -0.00001 -0.02250 -0.01690 11 4YY -0.05537 0.00006 -0.00005 -0.03562 0.01926 12 4ZZ -0.00944 0.00001 0.00001 0.00226 0.02533 13 4XY 0.00001 0.01256 0.00059 0.00000 -0.00001 14 4XZ -0.00007 0.00001 -0.00001 -0.01690 0.01492 15 4YZ -0.00001 -0.00486 -0.00419 0.00001 0.00000 16 2 C 1S -0.00492 0.00327 -0.00750 0.00911 -0.00624 17 2S -0.39732 0.14954 -0.03103 -0.21355 0.36116 18 2PX 0.15088 -0.05275 0.00023 -0.14333 0.00932 19 2PY -0.14566 0.11985 0.09819 -0.13253 0.16711 20 2PZ 0.22985 -0.23758 -0.21044 0.18760 -0.25289 21 3S 0.96360 -0.20312 0.52386 0.49739 -0.83313 22 3PX -0.19172 -0.11942 -0.26767 0.34798 -0.10263 23 3PY 0.39742 -0.54099 -0.68024 0.25317 -0.45297 24 3PZ -0.42840 0.83610 0.78805 -0.44349 0.59045 25 4XX -0.03884 0.01946 0.02129 -0.02168 0.02834 26 4YY -0.01887 0.02142 0.02190 -0.01302 0.01994 27 4ZZ -0.00332 0.00288 -0.02034 0.01896 0.00551 28 4XY 0.02724 -0.00254 -0.00116 0.04089 -0.04948 29 4XZ 0.00384 -0.00819 0.00972 -0.05602 0.00387 30 4YZ -0.05362 0.00737 0.01586 -0.01921 0.05184 31 3 C 1S -0.00492 -0.00327 0.00750 0.00910 -0.00624 32 2S -0.39757 -0.14861 0.03097 -0.21382 0.36112 33 2PX 0.15089 0.05272 -0.00041 -0.14336 0.00937 34 2PY 0.14591 0.11947 0.09826 0.13262 -0.16731 35 2PZ 0.23018 0.23694 0.21056 0.18761 -0.25305 36 3S 0.96391 0.20098 -0.52362 0.49829 -0.83279 37 3PX -0.19132 0.11935 0.26812 0.34796 -0.10300 38 3PY -0.39824 -0.54011 -0.68037 -0.25328 0.45365 39 3PZ -0.42963 -0.83466 -0.78817 -0.44341 0.59088 40 4XX -0.03889 -0.01938 -0.02127 -0.02166 0.02836 41 4YY -0.01890 -0.02137 -0.02190 -0.01303 0.01996 42 4ZZ -0.00333 -0.00289 0.02035 0.01891 0.00549 43 4XY -0.02726 -0.00246 -0.00120 -0.04090 0.04950 44 4XZ 0.00386 0.00823 -0.00983 -0.05601 0.00390 45 4YZ 0.05363 0.00728 0.01588 0.01921 -0.05187 46 4 H 1S 0.20789 -0.00029 0.00023 0.16709 0.05248 47 2S -0.04693 0.00044 -0.00068 -0.66395 -0.06397 48 5 H 1S 0.02160 -0.00015 0.00031 0.23811 0.18533 49 2S -0.53518 0.00091 -0.00085 -0.80003 -0.16379 50 6 O 1S -0.00652 -0.00312 -0.00205 -0.00255 0.00885 51 2S 0.06937 0.01707 0.01093 -0.22851 -0.02613 52 2PX -0.09045 0.06265 0.00437 -0.03031 0.07733 53 2PY -0.07719 -0.04295 -0.00100 0.20609 0.15532 54 2PZ -0.05076 0.08838 0.01985 -0.09984 0.08515 55 3S -0.08971 0.10409 0.19087 0.28759 -0.15908 56 3PX 0.06692 -0.00285 0.08771 0.16531 -0.13391 57 3PY 0.21478 0.11041 0.05400 -0.27015 -0.34764 58 3PZ 0.04557 -0.05079 -0.02661 0.06641 -0.12726 59 4XX -0.01003 0.00655 0.01080 -0.07683 -0.00305 60 4YY 0.06129 0.00885 0.01543 -0.06130 -0.03350 61 4ZZ 0.00615 0.00333 -0.01267 -0.09611 0.00745 62 4XY 0.01320 0.01404 0.02014 0.03744 -0.00443 63 4XZ 0.02073 0.00263 -0.01086 0.01818 -0.00754 64 4YZ 0.00502 0.00705 -0.00353 -0.03303 0.01021 65 7 O 1S -0.00651 0.00313 0.00205 -0.00255 0.00885 66 2S 0.06933 -0.01692 -0.01129 -0.22846 -0.02612 67 2PX -0.09050 -0.06245 -0.00439 -0.03038 0.07737 68 2PY 0.07707 -0.04280 -0.00140 -0.20612 -0.15532 69 2PZ -0.05085 -0.08816 -0.01995 -0.09987 0.08519 70 3S -0.08994 -0.10430 -0.19062 0.28765 -0.15894 71 3PX 0.06688 0.00249 -0.08754 0.16547 -0.13395 72 3PY -0.21452 0.11039 0.05464 0.27019 0.34759 73 3PZ 0.04563 0.05064 0.02664 0.06636 -0.12730 74 4XX -0.01005 -0.00645 -0.01094 -0.07680 -0.00305 75 4YY 0.06127 -0.00888 -0.01552 -0.06128 -0.03348 76 4ZZ 0.00613 -0.00323 0.01253 -0.09613 0.00744 77 4XY -0.01318 0.01410 0.02007 -0.03745 0.00441 78 4XZ 0.02072 -0.00268 0.01089 0.01816 -0.00755 79 4YZ -0.00502 0.00702 -0.00347 0.03303 -0.01020 80 8 C 1S 0.00605 -0.00290 -0.00260 -0.02602 -0.00465 81 2S -0.41279 0.17318 -0.01442 -0.02840 0.19176 82 2PX -0.09982 0.44465 0.05154 -0.05722 0.11036 83 2PY -0.10042 -0.11289 0.07024 0.01965 0.00388 84 2PZ 0.13732 0.23715 0.33689 -0.04405 0.11673 85 3S 0.72131 -0.21603 0.28260 0.75829 0.05473 86 3PX 0.09121 -1.51597 0.07367 -0.08457 -0.37027 87 3PY 0.05492 0.90339 -0.73467 0.30618 0.07340 88 3PZ -0.25233 -0.42114 -1.16590 0.19644 -0.21813 89 4XX 0.01070 -0.03546 -0.01367 -0.03493 -0.01975 90 4YY -0.07123 0.00139 0.00114 0.03697 0.03713 91 4ZZ -0.00700 0.05814 0.01598 -0.01896 0.02126 92 4XY 0.07024 -0.02949 0.02385 0.00850 0.00986 93 4XZ 0.00603 -0.02377 -0.02680 -0.03478 -0.04777 94 4YZ -0.00876 0.00304 -0.03637 0.05589 0.01274 95 9 C 1S 0.00058 0.01289 0.01886 0.01045 0.01557 96 2S -0.13928 0.06921 -0.36459 -0.13147 -0.01504 97 2PX -0.02542 0.20287 0.00460 0.01539 -0.00086 98 2PY -0.21548 0.08451 -0.56237 -0.10782 -0.24358 99 2PZ 0.08227 -0.18614 0.22057 -0.06118 -0.01848 100 3S -0.17896 0.84639 0.34272 0.36040 -0.09848 101 3PX 0.09499 -0.71761 0.49739 -0.47001 -0.15701 102 3PY 0.76317 -0.45577 1.66224 0.42160 0.78922 103 3PZ -0.45233 1.62421 -1.10975 0.85650 0.22259 104 4XX -0.01881 0.01327 -0.02538 0.01860 -0.00324 105 4YY 0.00712 0.00980 0.06498 0.00380 0.03555 106 4ZZ -0.03120 0.01758 -0.07999 -0.03189 -0.03970 107 4XY -0.02630 0.00762 -0.02746 -0.00935 -0.00292 108 4XZ 0.02738 -0.03116 0.00579 -0.02205 -0.03281 109 4YZ 0.01739 -0.05800 0.04524 -0.03366 0.01632 110 10 C 1S -0.02134 0.00682 0.00467 0.00556 -0.00762 111 2S 0.01142 -0.10170 -0.14382 -0.01971 0.32330 112 2PX -0.21910 0.07788 -0.06358 -0.00421 -0.19833 113 2PY 0.12711 0.24785 -0.09328 0.08522 0.20403 114 2PZ 0.26859 -0.38555 0.18878 -0.05568 0.36293 115 3S 0.25087 -0.06337 1.07376 -0.76121 -0.90336 116 3PX 0.39107 -0.32416 0.35844 0.05387 0.50312 117 3PY -0.19617 -1.47793 0.48749 -0.66968 -0.63506 118 3PZ -0.87652 2.04463 -1.23469 0.10350 -0.87901 119 4XX 0.02892 -0.02090 -0.01255 -0.00053 0.02034 120 4YY -0.01103 0.02742 -0.01768 -0.03652 0.00916 121 4ZZ -0.02041 -0.03484 0.04459 0.02687 0.02657 122 4XY 0.03161 -0.00481 0.00544 -0.06958 0.01819 123 4XZ -0.00049 0.02681 -0.00988 -0.03453 0.04272 124 4YZ -0.07045 0.02094 0.00349 0.04756 -0.04588 125 11 C 1S -0.02135 -0.00679 -0.00467 0.00556 -0.00761 126 2S 0.01138 0.10161 0.14390 -0.01961 0.32318 127 2PX -0.21930 -0.07758 0.06352 -0.00435 -0.19834 128 2PY -0.12672 0.24838 -0.09345 -0.08458 -0.20379 129 2PZ 0.26905 0.38523 -0.18878 -0.05486 0.36299 130 3S 0.25165 0.06447 -1.07461 -0.76017 -0.90299 131 3PX 0.39179 0.32345 -0.35819 0.05487 0.50315 132 3PY 0.19423 -1.48003 0.48888 0.66590 0.63450 133 3PZ -0.87905 -2.04334 1.23439 0.09815 -0.87908 134 4XX 0.02892 0.02085 0.01254 -0.00048 0.02033 135 4YY -0.01099 -0.02736 0.01764 -0.03667 0.00920 136 4ZZ -0.02044 0.03485 -0.04455 0.02703 0.02654 137 4XY -0.03163 -0.00488 0.00551 0.06955 -0.01819 138 4XZ -0.00049 -0.02676 0.00986 -0.03464 0.04274 139 4YZ 0.07047 0.02097 0.00341 -0.04749 0.04588 140 12 C 1S 0.00057 -0.01290 -0.01885 0.01046 0.01557 141 2S -0.13945 -0.06879 0.36452 -0.13200 -0.01522 142 2PX -0.02556 -0.20286 -0.00475 0.01508 -0.00078 143 2PY 0.21570 0.08458 -0.56214 0.10844 0.24368 144 2PZ 0.08237 0.18613 -0.22041 -0.06058 -0.01846 145 3S -0.18001 -0.84692 -0.34240 0.35920 -0.09764 146 3PX 0.09535 0.71803 -0.49756 -0.46801 -0.15683 147 3PY -0.76419 -0.45606 1.66192 -0.42361 -0.78926 148 3PZ -0.45401 -1.62464 1.10988 0.85220 0.22260 149 4XX -0.01883 -0.01328 0.02539 0.01859 -0.00323 150 4YY 0.00709 -0.00983 -0.06492 0.00389 0.03554 151 4ZZ -0.03121 -0.01748 0.07990 -0.03207 -0.03971 152 4XY 0.02635 0.00760 -0.02748 0.00940 0.00292 153 4XZ 0.02741 0.03111 -0.00581 -0.02198 -0.03282 154 4YZ -0.01748 -0.05804 0.04536 0.03354 -0.01637 155 13 C 1S 0.00605 0.00292 0.00258 -0.02601 -0.00465 156 2S -0.41302 -0.17246 0.01451 -0.02879 0.19185 157 2PX -0.10053 -0.44443 -0.05143 -0.05760 0.11053 158 2PY 0.10036 -0.11307 0.07007 -0.01995 -0.00391 159 2PZ 0.13680 -0.23726 -0.33683 -0.04359 0.11702 160 3S 0.72174 0.21398 -0.28194 0.75905 0.05450 161 3PX 0.09365 1.51589 -0.07426 -0.08263 -0.37048 162 3PY -0.05403 0.90398 -0.73433 -0.30335 -0.07305 163 3PZ -0.25113 0.42103 1.16631 0.19488 -0.21928 164 4XX 0.01072 0.03549 0.01361 -0.03496 -0.01976 165 4YY -0.07121 -0.00132 -0.00113 0.03692 0.03713 166 4ZZ -0.00707 -0.05811 -0.01593 -0.01892 0.02128 167 4XY -0.07029 -0.02939 0.02388 -0.00856 -0.00987 168 4XZ 0.00609 0.02381 0.02674 -0.03475 -0.04778 169 4YZ 0.00880 0.00302 -0.03643 -0.05585 -0.01273 170 14 H 1S 0.29682 -0.27474 -0.11367 -0.21223 -0.12985 171 2S -0.46854 1.08778 0.31940 -0.02319 0.39471 172 15 H 1S 0.12081 0.00776 0.34307 0.05363 0.27942 173 2S -0.58012 0.18773 -1.46303 -0.38641 -0.70774 174 16 H 1S 0.12092 -0.00776 -0.34286 0.05397 0.27946 175 2S -0.58062 -0.18719 1.46222 -0.38831 -0.70800 176 17 H 1S 0.02969 -0.17688 -0.02093 -0.32033 -0.10543 177 2S -0.29157 0.72294 0.69510 0.23349 -0.16359 178 18 H 1S -0.26143 -0.04356 0.03317 0.31329 -0.18751 179 2S 0.83141 0.58295 -0.28822 -0.07992 1.15409 180 19 H 1S -0.26138 0.04356 -0.03285 0.31325 -0.18753 181 2S 0.83070 -0.58379 0.28833 -0.08103 1.15430 182 20 H 1S 0.14550 0.06507 0.15927 0.16333 -0.22186 183 2S -0.76156 -0.78204 -0.70086 -0.67918 0.92475 184 21 H 1S 0.14535 -0.06543 -0.15916 0.16343 -0.22164 185 2S -0.76038 0.78404 0.70044 -0.67894 0.92409 186 22 H 1S 0.29712 0.27464 0.11332 -0.21214 -0.13002 187 2S -0.47025 -1.08703 -0.31901 -0.02379 0.39526 188 23 H 1S 0.02994 0.17713 0.02070 -0.32045 -0.10544 189 2S -0.29288 -0.72255 -0.69504 0.23408 -0.16288 101 102 103 104 105 V V V V V Eigenvalues -- 0.91947 0.95059 0.96226 0.97338 0.98560 1 1 C 1S -0.00179 -0.00922 -0.00001 0.00000 0.00002 2 2S -0.63047 -0.22649 -0.00012 -0.00003 0.00018 3 2PX 0.31086 0.17986 0.00003 0.00006 0.00001 4 2PY -0.00004 0.00004 -0.05378 -0.07037 0.11020 5 2PZ -0.09695 0.10634 0.00008 -0.00006 -0.00008 6 3S 1.69417 0.75629 0.00032 0.00022 -0.00038 7 3PX -0.24864 -0.09976 -0.00003 0.00002 -0.00001 8 3PY 0.00002 -0.00017 0.19231 0.09779 -0.42857 9 3PZ 0.02643 -0.62205 -0.00028 0.00009 0.00024 10 4XX -0.03720 -0.07269 -0.00002 -0.00002 0.00001 11 4YY -0.04321 0.02764 0.00000 0.00002 0.00002 12 4ZZ 0.02589 0.02307 0.00000 0.00001 0.00001 13 4XY -0.00002 0.00003 -0.02472 -0.05427 0.03402 14 4XZ 0.00279 -0.00564 -0.00001 0.00001 0.00001 15 4YZ 0.00001 0.00001 -0.00083 0.03195 0.04367 16 2 C 1S 0.00375 0.00232 0.00986 0.01328 -0.00069 17 2S 0.12471 0.24971 0.19052 -0.04639 -0.64235 18 2PX -0.09314 -0.15035 0.04025 0.05835 -0.02020 19 2PY 0.03901 0.07769 -0.07896 0.05717 0.05213 20 2PZ 0.04494 -0.06231 0.08594 0.00432 0.26773 21 3S -0.18178 -0.67308 -1.06479 0.19674 2.50798 22 3PX 0.15110 0.30327 0.07900 -0.63674 -0.41117 23 3PY -0.08816 -0.29851 0.66514 -0.29443 -0.62095 24 3PZ -0.02587 0.14330 -0.52728 0.19526 -0.71990 25 4XX 0.02844 0.00523 -0.00124 -0.01166 -0.00738 26 4YY -0.00140 0.00944 -0.00904 0.00977 0.00061 27 4ZZ 0.00310 0.00926 0.01374 0.01912 -0.02241 28 4XY -0.02313 0.01124 0.01151 0.00042 -0.00703 29 4XZ -0.02631 -0.01707 0.00282 0.01189 -0.01188 30 4YZ -0.01465 0.07994 -0.00313 -0.00797 -0.01051 31 3 C 1S 0.00374 0.00233 -0.00986 -0.01328 0.00069 32 2S 0.12474 0.25013 -0.19037 0.04645 0.64238 33 2PX -0.09314 -0.15024 -0.04032 -0.05840 0.02031 34 2PY -0.03900 -0.07767 -0.07910 0.05719 0.05221 35 2PZ 0.04497 -0.06246 -0.08610 -0.00420 -0.26757 36 3S -0.18166 -0.67456 1.06408 -0.19668 -2.50760 37 3PX 0.15123 0.30299 -0.07886 0.63678 0.41082 38 3PY 0.08828 0.29830 0.66563 -0.29446 -0.62121 39 3PZ -0.02584 0.14378 0.52751 -0.19541 0.71975 40 4XX 0.02844 0.00523 0.00124 0.01166 0.00738 41 4YY -0.00140 0.00943 0.00904 -0.00978 -0.00058 42 4ZZ 0.00309 0.00931 -0.01372 -0.01910 0.02239 43 4XY 0.02313 -0.01125 0.01148 0.00044 -0.00693 44 4XZ -0.02631 -0.01706 -0.00283 -0.01189 0.01190 45 4YZ 0.01465 -0.07995 -0.00319 -0.00800 -0.01048 46 4 H 1S 0.18740 -0.03803 -0.00005 0.00003 0.00008 47 2S -0.64830 -0.37939 -0.00016 -0.00002 0.00013 48 5 H 1S 0.30377 0.15616 0.00000 0.00005 0.00004 49 2S -0.72362 0.04731 0.00008 -0.00016 -0.00007 50 6 O 1S 0.00305 0.00300 0.00211 -0.00136 0.00230 51 2S -0.08017 -0.08945 -0.10216 -0.19516 0.21940 52 2PX 0.11519 0.02853 -0.01992 0.04335 0.05823 53 2PY 0.15144 0.10409 0.08914 0.23637 -0.06530 54 2PZ 0.04848 -0.02415 -0.11133 0.14139 0.32094 55 3S 0.01634 0.16745 0.02087 0.54870 -0.29769 56 3PX -0.06917 0.06661 -0.10299 -0.01588 0.03580 57 3PY -0.27616 -0.22187 -0.18473 -0.29847 0.15385 58 3PZ -0.05878 0.03311 0.16039 -0.23757 -0.59774 59 4XX -0.03937 0.01364 -0.04784 -0.07288 0.10714 60 4YY -0.02908 -0.06265 -0.02854 -0.02168 0.07282 61 4ZZ -0.02124 -0.03380 -0.02384 -0.07955 0.03755 62 4XY 0.02842 -0.00124 -0.01335 0.00087 0.01072 63 4XZ -0.00963 -0.01256 0.00890 -0.01055 -0.01983 64 4YZ -0.01982 -0.01958 0.00566 0.00002 -0.00766 65 7 O 1S 0.00305 0.00300 -0.00211 0.00137 -0.00229 66 2S -0.08016 -0.08971 0.10209 0.19515 -0.21930 67 2PX 0.11518 0.02850 0.01997 -0.04335 -0.05832 68 2PY -0.15139 -0.10427 0.08913 0.23626 -0.06535 69 2PZ 0.04842 -0.02427 0.11134 -0.14149 -0.32098 70 3S 0.01634 0.16802 -0.02074 -0.54875 0.29753 71 3PX -0.06916 0.06656 0.10301 0.01593 -0.03574 72 3PY 0.27606 0.22210 -0.18459 -0.29827 0.15383 73 3PZ -0.05869 0.03333 -0.16044 0.23769 0.59786 74 4XX -0.03938 0.01352 0.04785 0.07291 -0.10712 75 4YY -0.02910 -0.06272 0.02850 0.02165 -0.07280 76 4ZZ -0.02123 -0.03386 0.02381 0.07954 -0.03751 77 4XY -0.02842 0.00125 -0.01338 0.00087 0.01076 78 4XZ -0.00962 -0.01256 -0.00890 0.01054 0.01981 79 4YZ 0.01983 0.01958 0.00568 0.00004 -0.00768 80 8 C 1S 0.01138 0.00820 -0.02505 0.00754 -0.00996 81 2S -0.21539 -0.39456 0.70368 -0.17543 0.18512 82 2PX -0.15060 -0.30693 0.19978 -0.04032 0.10974 83 2PY -0.00986 -0.19613 0.21185 0.01763 0.17266 84 2PZ -0.17928 0.19515 -0.25204 0.08252 -0.02714 85 3S 0.19451 0.80610 -1.64101 -0.01953 -0.49654 86 3PX 0.39666 0.58472 -0.11315 0.74191 -0.05377 87 3PY 0.03949 0.16917 -0.43215 -0.55676 -0.90994 88 3PZ 0.22528 -0.32019 0.75650 0.12925 -0.15991 89 4XX 0.03286 0.00023 -0.02857 -0.10922 0.03208 90 4YY -0.04088 -0.07177 0.04723 -0.00720 0.02124 91 4ZZ -0.01777 0.00940 0.04882 0.09484 -0.03760 92 4XY -0.00982 0.00390 -0.01984 -0.01474 -0.00563 93 4XZ 0.02095 0.03064 -0.06506 0.03674 0.00141 94 4YZ -0.03206 -0.06574 0.00834 -0.02975 0.01070 95 9 C 1S -0.00459 -0.00593 0.00522 -0.00836 -0.01181 96 2S 0.31155 -0.30307 0.01763 0.16842 -0.14094 97 2PX -0.04555 -0.04960 0.03413 0.02397 -0.00373 98 2PY 0.38780 -0.27611 -0.01879 0.18996 -0.04346 99 2PZ -0.07841 -0.00671 0.04947 0.27782 0.21171 100 3S -0.66517 0.84245 -0.48426 -1.70717 0.71948 101 3PX 0.17090 0.21530 -0.16217 0.24201 0.21499 102 3PY -0.80748 0.34690 0.13461 -0.27538 0.18972 103 3PZ -0.05346 -0.19607 -0.54771 -2.11588 -0.58065 104 4XX -0.00385 -0.03732 0.01882 0.07709 0.00600 105 4YY -0.02877 0.02244 0.00613 -0.01790 -0.05897 106 4ZZ 0.08431 -0.03673 -0.02275 -0.07334 0.02596 107 4XY 0.01546 -0.00400 -0.05141 -0.04807 0.02956 108 4XZ 0.01150 0.02584 -0.02625 0.02437 -0.00075 109 4YZ 0.01146 0.00128 -0.01512 -0.02653 0.02527 110 10 C 1S -0.00329 -0.00178 0.00184 0.00022 -0.01004 111 2S 0.29385 -0.23110 0.13963 -0.41360 -0.47088 112 2PX 0.03963 0.13839 0.05353 -0.02763 -0.07754 113 2PY 0.10510 -0.12452 -0.19175 -0.22533 0.08641 114 2PZ 0.08992 -0.16169 0.06441 0.03432 -0.06161 115 3S -0.45267 0.64565 -0.56184 1.29348 2.00077 116 3PX -0.12696 -0.22374 0.10724 0.43714 -0.07494 117 3PY 0.06249 0.26375 1.00128 1.98284 -0.69325 118 3PZ 0.00082 0.25076 -0.60349 -1.16992 0.51740 119 4XX 0.02939 -0.00716 0.00573 -0.01879 -0.03158 120 4YY 0.04952 -0.02601 -0.02121 -0.03618 0.00071 121 4ZZ -0.03565 0.00569 0.02249 0.00819 -0.03663 122 4XY 0.03041 0.01272 -0.01633 -0.00662 0.02413 123 4XZ 0.00675 -0.00220 -0.02806 -0.02088 0.02823 124 4YZ -0.04624 0.02892 0.00585 -0.00974 -0.03076 125 11 C 1S -0.00329 -0.00177 -0.00184 -0.00022 0.01002 126 2S 0.29410 -0.23084 -0.13966 0.41334 0.47048 127 2PX 0.03960 0.13857 -0.05351 0.02757 0.07749 128 2PY -0.10506 0.12469 -0.19177 -0.22532 0.08654 129 2PZ 0.09018 -0.16161 -0.06445 -0.03422 0.06169 130 3S -0.45307 0.64484 0.56163 -1.29331 -1.99933 131 3PX -0.12679 -0.22374 -0.10704 -0.43650 0.07479 132 3PY -0.06254 -0.26510 1.00181 1.98371 -0.69421 133 3PZ -0.00020 0.24978 0.60321 1.16893 -0.51739 134 4XX 0.02939 -0.00715 -0.00573 0.01878 0.03158 135 4YY 0.04957 -0.02606 0.02120 0.03613 -0.00077 136 4ZZ -0.03566 0.00576 -0.02247 -0.00817 0.03661 137 4XY -0.03040 -0.01270 -0.01630 -0.00658 0.02409 138 4XZ 0.00678 -0.00224 0.02806 0.02087 -0.02823 139 4YZ 0.04619 -0.02891 0.00578 -0.00980 -0.03070 140 12 C 1S -0.00459 -0.00593 -0.00522 0.00836 0.01181 141 2S 0.31152 -0.30304 -0.01798 -0.16856 0.14120 142 2PX -0.04570 -0.04950 -0.03414 -0.02379 0.00376 143 2PY -0.38764 0.27619 -0.01856 0.19007 -0.04362 144 2PZ -0.07829 -0.00674 -0.04953 -0.27786 -0.21156 145 3S -0.66552 0.84181 0.48531 1.70723 -0.72059 146 3PX 0.17125 0.21533 0.16214 -0.24292 -0.21479 147 3PY 0.80672 -0.34752 0.13435 -0.27504 0.19049 148 3PZ -0.05391 -0.19689 0.54789 2.11626 0.57985 149 4XX -0.00388 -0.03729 -0.01886 -0.07712 -0.00600 150 4YY -0.02875 0.02245 -0.00612 0.01792 0.05904 151 4ZZ 0.08432 -0.03677 0.02273 0.07330 -0.02599 152 4XY -0.01547 0.00408 -0.05140 -0.04804 0.02962 153 4XZ 0.01149 0.02581 0.02628 -0.02437 0.00074 154 4YZ -0.01143 -0.00130 -0.01511 -0.02648 0.02520 155 13 C 1S 0.01139 0.00819 0.02505 -0.00756 0.00996 156 2S -0.21544 -0.39398 -0.70414 0.17525 -0.18474 157 2PX -0.15069 -0.30668 -0.20011 0.04028 -0.10953 158 2PY 0.00982 0.19611 0.21221 0.01763 0.17267 159 2PZ -0.17933 0.19498 0.25215 -0.08247 0.02701 160 3S 0.19478 0.80481 1.64224 0.02051 0.49564 161 3PX 0.39679 0.58452 0.11367 -0.74206 0.05346 162 3PY -0.03938 -0.16876 -0.43283 -0.55703 -0.90983 163 3PZ 0.22540 -0.31987 -0.75661 -0.12884 0.16026 164 4XX 0.03288 0.00018 0.02854 0.10919 -0.03208 165 4YY -0.04085 -0.07167 -0.04729 0.00718 -0.02118 166 4ZZ -0.01782 0.00941 -0.04880 -0.09484 0.03759 167 4XY 0.00981 -0.00388 -0.01982 -0.01477 -0.00564 168 4XZ 0.02095 0.03060 0.06511 -0.03674 -0.00147 169 4YZ 0.03208 0.06578 0.00838 -0.02982 0.01075 170 14 H 1S 0.15851 0.21076 -0.54818 -0.14232 -0.07401 171 2S -0.47297 -0.66943 0.93293 0.00369 0.35461 172 15 H 1S -0.29949 0.18728 0.04287 -0.08045 -0.08757 173 2S 0.93997 -0.59451 -0.14563 0.45998 0.00456 174 16 H 1S -0.29942 0.18725 -0.04277 0.08057 0.08777 175 2S 0.93950 -0.59481 0.14504 -0.46059 -0.00427 176 17 H 1S 0.10621 0.38318 0.32150 -0.45532 0.25535 177 2S 0.05740 -0.74617 -1.05319 0.37341 -0.51856 178 18 H 1S -0.28591 0.09433 -0.12580 -0.16360 0.17157 179 2S 0.34932 -0.49390 0.03161 0.39343 0.24635 180 19 H 1S -0.28584 0.09414 0.12594 0.16380 -0.17173 181 2S 0.34867 -0.49394 -0.03177 -0.39356 -0.24649 182 20 H 1S 0.01112 -0.15507 -0.05330 -0.17743 -0.18581 183 2S 0.05152 0.57760 0.43567 -0.10412 0.86920 184 21 H 1S 0.01116 -0.15507 0.05314 0.17747 0.18582 185 2S 0.05142 0.57709 -0.43492 0.10387 -0.86951 186 22 H 1S 0.15861 0.21027 0.54839 0.14222 0.07387 187 2S -0.47323 -0.66838 -0.93365 -0.00379 -0.35413 188 23 H 1S 0.10625 0.38328 -0.32109 0.45521 -0.25550 189 2S 0.05734 -0.74655 1.05229 -0.37346 0.51870 106 107 108 109 110 V V V V V Eigenvalues -- 1.01128 1.05338 1.07618 1.12032 1.12969 1 1 C 1S 0.00000 -0.00525 0.00003 0.05235 -0.05096 2 2S 0.00000 -0.08654 0.00043 0.81805 -0.78532 3 2PX -0.00011 0.22075 -0.00007 0.16792 0.10869 4 2PY -0.16886 0.00001 0.12333 -0.00029 0.00006 5 2PZ -0.00002 -0.07503 0.00007 0.07336 0.00855 6 3S -0.00009 0.40580 -0.00091 -1.40407 1.64870 7 3PX 0.00013 -0.15023 0.00013 -0.15791 -0.25048 8 3PY 0.56836 0.00007 -0.52677 0.00046 -0.00011 9 3PZ 0.00013 0.12934 -0.00028 -0.57926 -0.19157 10 4XX 0.00002 -0.08736 0.00005 0.02844 -0.20945 11 4YY -0.00002 0.02557 0.00004 0.10915 -0.00384 12 4ZZ -0.00001 0.02372 0.00002 0.02904 0.03398 13 4XY -0.06232 -0.00004 -0.05613 -0.00013 0.00003 14 4XZ -0.00001 0.04275 -0.00006 -0.07604 0.09095 15 4YZ -0.02644 -0.00013 -0.19733 0.00004 -0.00002 16 2 C 1S -0.01206 0.01972 -0.00242 -0.01330 0.01065 17 2S -0.49577 0.16867 -0.42382 0.10567 0.37479 18 2PX -0.01289 -0.02770 -0.16499 0.02667 0.09713 19 2PY -0.02520 -0.15421 0.10223 0.06181 -0.04455 20 2PZ 0.01045 0.23010 -0.07964 0.09252 0.07953 21 3S 0.69938 0.09786 2.26430 -0.04407 -0.17637 22 3PX 0.42125 -0.08953 -0.12832 -0.24123 -0.05620 23 3PY 0.10541 0.35100 -1.61301 -0.25371 0.35138 24 3PZ -0.65458 -0.37866 1.18008 0.03305 -0.13704 25 4XX -0.05508 0.03028 -0.06585 -0.09513 0.00079 26 4YY -0.01491 0.03871 0.01309 0.00408 0.05303 27 4ZZ -0.04773 -0.03887 0.05627 0.06810 -0.02828 28 4XY 0.00485 -0.04594 0.03778 -0.06902 -0.03445 29 4XZ 0.09748 0.00817 -0.02850 -0.02216 -0.02328 30 4YZ 0.02179 -0.01036 -0.03345 -0.02473 0.07022 31 3 C 1S 0.01205 0.01973 0.00238 -0.01328 0.01066 32 2S 0.49571 0.16905 0.42360 0.10346 0.37502 33 2PX 0.01299 -0.02752 0.16498 0.02575 0.09722 34 2PY -0.02531 0.15424 0.10204 -0.06299 0.04479 35 2PZ -0.01056 0.23019 0.07946 0.09296 0.07941 36 3S -0.69952 0.09682 -2.26425 -0.03430 -0.17825 37 3PX -0.42139 -0.09009 0.12844 -0.23837 -0.05665 38 3PY 0.10570 -0.35193 -1.61253 0.26097 -0.35303 39 3PZ 0.65472 -0.37928 -1.17935 0.02906 -0.13634 40 4XX 0.05511 0.03038 0.06574 -0.09495 0.00079 41 4YY 0.01490 0.03872 -0.01317 0.00413 0.05301 42 4ZZ 0.04769 -0.03892 -0.05614 0.06787 -0.02826 43 4XY 0.00482 0.04598 0.03784 0.06897 0.03447 44 4XZ -0.09747 0.00816 0.02851 -0.02212 -0.02327 45 4YZ 0.02179 0.01034 -0.03338 0.02451 -0.07019 46 4 H 1S -0.00005 0.14562 0.00000 0.09507 -0.08820 47 2S 0.00014 -0.23203 0.00024 0.08177 -0.55359 48 5 H 1S -0.00008 0.09872 0.00003 0.20871 0.00218 49 2S 0.00001 -0.27749 0.00043 0.53711 -0.37909 50 6 O 1S 0.01097 0.00404 0.00322 0.00406 0.00960 51 2S -0.21368 0.13387 0.26006 -0.02771 0.20272 52 2PX 0.08262 0.13819 -0.24204 -0.17337 0.12475 53 2PY 0.31222 0.04465 -0.12120 0.28231 -0.23608 54 2PZ -0.23503 0.04119 -0.32232 -0.12909 -0.05210 55 3S 0.27811 -0.21657 -0.26772 0.14427 -0.58528 56 3PX -0.35602 -0.13224 0.57791 0.22594 -0.11896 57 3PY -0.54056 0.01233 0.34088 -0.45982 0.36180 58 3PZ 0.39064 0.02144 0.40863 0.32201 0.15922 59 4XX -0.10148 0.05190 0.01150 0.00681 0.13800 60 4YY 0.00625 -0.00948 0.06229 0.02024 -0.06399 61 4ZZ -0.09323 0.06535 0.15914 -0.07807 0.11538 62 4XY 0.02736 -0.03285 -0.01456 -0.04609 -0.01546 63 4XZ -0.03516 -0.03615 -0.11677 -0.02196 -0.01773 64 4YZ -0.01413 -0.00334 0.02754 -0.00977 0.00081 65 7 O 1S -0.01097 0.00403 -0.00322 0.00410 0.00959 66 2S 0.21366 0.13381 -0.26024 -0.02689 0.20255 67 2PX -0.08263 0.13836 0.24174 -0.17386 0.12490 68 2PY 0.31233 -0.04470 -0.12145 -0.28124 0.23587 69 2PZ 0.23498 0.04185 0.32219 -0.12897 -0.05209 70 3S -0.27809 -0.21639 0.26797 0.14078 -0.58455 71 3PX 0.35599 -0.13240 -0.57762 0.22589 -0.11904 72 3PY -0.54064 -0.01220 0.34138 0.45764 -0.36131 73 3PZ -0.39068 0.02043 -0.40847 0.32199 0.15919 74 4XX 0.10146 0.05199 -0.01156 0.00719 0.13795 75 4YY -0.00625 -0.00951 -0.06227 0.02043 -0.06404 76 4ZZ 0.09324 0.06522 -0.15927 -0.07779 0.11530 77 4XY 0.02733 0.03285 -0.01455 0.04606 0.01543 78 4XZ 0.03517 -0.03603 0.11679 -0.02184 -0.01775 79 4YZ -0.01413 0.00339 0.02755 0.00965 -0.00077 80 8 C 1S -0.00787 0.00178 -0.00035 0.00454 -0.00761 81 2S -0.10833 0.30145 0.00417 0.02738 -0.13627 82 2PX -0.05097 0.13022 0.00569 0.11870 0.08218 83 2PY 0.00869 0.01767 0.04177 0.05588 0.02270 84 2PZ 0.03580 -0.17456 0.06269 0.13848 0.18897 85 3S 0.60007 -1.23054 0.09667 -0.31044 0.71629 86 3PX 0.08928 0.17890 0.07189 -0.32875 -0.46197 87 3PY -0.07055 -0.11252 -0.38042 -0.27631 0.07564 88 3PZ -0.25890 0.08645 -0.09174 -0.17422 -0.23182 89 4XX 0.01781 0.03244 -0.00947 0.00167 -0.04859 90 4YY -0.00180 0.04878 0.00448 -0.00919 -0.02349 91 4ZZ -0.03101 -0.04374 0.01453 0.01672 0.05305 92 4XY 0.00476 0.02492 -0.00666 -0.01109 0.03030 93 4XZ 0.00644 -0.06076 0.00511 0.01922 -0.02576 94 4YZ 0.01709 -0.09320 0.00057 0.03596 0.06486 95 9 C 1S -0.00566 -0.00335 0.01649 0.00763 0.00640 96 2S -0.48279 -0.25473 0.05948 0.61667 0.39303 97 2PX 0.10995 0.03882 0.11528 -0.14504 -0.00037 98 2PY -0.04368 -0.00355 0.04988 0.02565 0.04826 99 2PZ -0.08624 0.12305 0.12829 0.13268 0.02118 100 3S 1.94370 0.18092 -0.89918 -2.10154 -1.59086 101 3PX -0.26998 0.33389 0.10040 0.46172 -0.15719 102 3PY 0.15802 -0.67631 0.28420 0.41958 0.55611 103 3PZ 1.00089 -0.89515 -0.71348 -1.01326 -0.01965 104 4XX 0.01348 -0.09724 0.04946 0.03093 0.08635 105 4YY -0.08149 0.08022 -0.01163 0.03459 -0.00407 106 4ZZ 0.02779 -0.01454 -0.01842 -0.01981 -0.03876 107 4XY 0.02216 -0.03287 0.01682 0.00433 -0.06996 108 4XZ 0.02107 0.03610 0.00025 -0.03623 -0.01523 109 4YZ 0.00765 0.04065 0.00557 -0.01060 -0.01084 110 10 C 1S -0.01227 -0.01782 -0.00086 -0.01790 -0.01863 111 2S -0.25435 -0.47031 -0.26316 -0.56963 -0.57986 112 2PX 0.10712 0.18199 0.03401 -0.01054 -0.01543 113 2PY 0.17257 -0.19604 0.00221 -0.03423 0.08291 114 2PZ -0.16668 0.01392 0.00184 0.08442 0.13568 115 3S 0.95188 1.63594 1.27389 2.13039 1.08636 116 3PX -0.47100 -0.43178 0.22215 0.13241 0.18731 117 3PY -1.85730 1.08556 0.14485 0.46802 -0.22614 118 3PZ 1.14341 0.22990 -0.57309 -0.76854 -0.74635 119 4XX 0.01233 0.01706 -0.00580 0.01722 0.06977 120 4YY 0.01804 -0.01091 -0.00347 -0.08726 -0.09324 121 4ZZ -0.06842 -0.06248 0.00059 0.00422 -0.03695 122 4XY 0.00531 0.08426 0.00265 -0.00966 -0.08935 123 4XZ 0.02148 0.00011 0.01907 0.01596 -0.02444 124 4YZ -0.00012 -0.00555 -0.00301 -0.06790 -0.03652 125 11 C 1S 0.01227 -0.01783 0.00088 -0.01790 -0.01864 126 2S 0.25445 -0.47043 0.26326 -0.56939 -0.58026 127 2PX -0.10718 0.18202 -0.03417 -0.01052 -0.01550 128 2PY 0.17261 0.19599 0.00209 0.03410 -0.08294 129 2PZ 0.16666 0.01382 -0.00185 0.08429 0.13580 130 3S -0.95213 1.63618 -1.27398 2.12933 1.08671 131 3PX 0.47068 -0.43250 -0.22161 0.13459 0.18693 132 3PY -1.85768 -1.08532 0.14586 -0.46695 0.22513 133 3PZ -1.14290 0.23132 0.57233 -0.77165 -0.74578 134 4XX -0.01232 0.01700 0.00577 0.01739 0.06982 135 4YY -0.01804 -0.01087 0.00341 -0.08719 -0.09327 136 4ZZ 0.06842 -0.06249 -0.00049 0.00406 -0.03704 137 4XY 0.00529 -0.08429 0.00273 0.00976 0.08924 138 4XZ -0.02148 0.00017 -0.01904 0.01576 -0.02441 139 4YZ -0.00006 0.00556 -0.00296 0.06775 0.03659 140 12 C 1S 0.00566 -0.00338 -0.01648 0.00763 0.00640 141 2S 0.48282 -0.25463 -0.05871 0.61425 0.39334 142 2PX -0.11005 0.03868 -0.11541 -0.14453 -0.00046 143 2PY -0.04359 0.00378 0.04990 -0.02642 -0.04838 144 2PZ 0.08622 0.12307 -0.12831 0.13252 0.02128 145 3S -1.94365 0.18166 0.89741 -2.09938 -1.59148 146 3PX 0.27038 0.33427 -0.10047 0.45928 -0.15671 147 3PY 0.15725 0.67579 0.28341 -0.41971 -0.55459 148 3PZ -1.00091 -0.89539 0.71346 -1.01314 -0.01950 149 4XX -0.01343 -0.09728 -0.04932 0.03126 0.08632 150 4YY 0.08147 0.08017 0.01156 0.03428 -0.00398 151 4ZZ -0.02781 -0.01448 0.01842 -0.02005 -0.03877 152 4XY 0.02218 0.03293 0.01678 -0.00418 0.06992 153 4XZ -0.02108 0.03605 -0.00034 -0.03592 -0.01525 154 4YZ 0.00760 -0.04071 0.00563 0.01074 0.01078 155 13 C 1S 0.00788 0.00179 0.00036 0.00440 -0.00759 156 2S 0.10836 0.30140 -0.00444 0.02574 -0.13604 157 2PX 0.05095 0.13025 -0.00576 0.11784 0.08237 158 2PY 0.00868 -0.01774 0.04172 -0.05587 -0.02264 159 2PZ -0.03566 -0.17459 -0.06247 0.13854 0.18892 160 3S -0.60016 -1.23068 -0.09567 -0.30420 0.71455 161 3PX -0.08940 0.17874 -0.07233 -0.32404 -0.46263 162 3PY -0.07029 0.11262 -0.38023 0.27645 -0.07640 163 3PZ 0.25858 0.08643 0.09191 -0.17376 -0.23205 164 4XX -0.01782 0.03246 0.00944 0.00123 -0.04853 165 4YY 0.00180 0.04887 -0.00453 -0.00926 -0.02355 166 4ZZ 0.03103 -0.04384 -0.01448 0.01697 0.05307 167 4XY 0.00474 -0.02495 -0.00659 0.01106 -0.03033 168 4XZ -0.00643 -0.06072 -0.00500 0.01923 -0.02576 169 4YZ 0.01708 0.09315 0.00042 -0.03592 -0.06478 170 14 H 1S 0.00981 -0.14398 -0.03334 0.06543 0.01671 171 2S -0.17909 0.22803 0.11818 0.28523 0.22142 172 15 H 1S -0.12930 0.35141 -0.02048 -0.06603 -0.18995 173 2S -0.19418 -0.08061 0.07482 0.23512 0.12573 174 16 H 1S 0.12924 0.35139 0.02011 -0.06633 -0.18952 175 2S 0.19410 -0.08075 -0.07463 0.23524 0.12634 176 17 H 1S 0.11779 -0.15204 -0.03944 0.04300 -0.02165 177 2S 0.05201 0.45552 0.05953 -0.12437 -0.38572 178 18 H 1S 0.04833 -0.31569 -0.05779 0.01550 0.12022 179 2S 0.16572 -0.57656 0.00102 -0.07493 0.11601 180 19 H 1S -0.04831 -0.31536 0.05818 0.01380 0.12066 181 2S -0.16537 -0.57622 -0.00060 -0.07613 0.11630 182 20 H 1S 0.13531 0.12882 -0.39402 0.13587 -0.11556 183 2S 0.41873 -0.44742 -0.30559 -0.03880 0.04114 184 21 H 1S -0.13545 0.12906 0.39408 0.13704 -0.11571 185 2S -0.41837 -0.44730 0.30590 -0.03891 0.04124 186 22 H 1S -0.00966 -0.14382 0.03355 0.06401 0.01687 187 2S 0.17912 0.22796 -0.11826 0.28299 0.22175 188 23 H 1S -0.11767 -0.15207 0.03961 0.04280 -0.02158 189 2S -0.05235 0.45543 -0.05991 -0.12290 -0.38583 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14813 1.19958 1.20301 1.25155 1 1 C 1S 0.00015 0.00524 -0.03747 -0.00017 0.03730 2 2S 0.00228 0.07865 -0.59529 -0.00270 0.59584 3 2PX 0.00046 0.04599 -0.08261 -0.00045 -0.02465 4 2PY 0.08544 -0.00014 -0.00032 0.05384 0.00003 5 2PZ 0.00006 -0.04790 0.14564 0.00086 -0.07815 6 3S -0.00414 -0.27833 1.69160 0.00838 -1.71830 7 3PX -0.00063 -0.17441 -0.16442 -0.00094 -0.00903 8 3PY -0.01229 0.00001 0.00182 -0.28606 0.00026 9 3PZ -0.00207 -0.44458 -0.52733 -0.00305 0.40290 10 4XX -0.00007 -0.12902 0.07273 0.00059 0.05296 11 4YY 0.00027 0.02228 -0.06304 -0.00038 -0.03795 12 4ZZ 0.00023 0.09972 -0.04333 -0.00027 0.04171 13 4XY 0.06626 -0.00010 0.00007 -0.01339 0.00003 14 4XZ -0.00032 -0.03821 -0.13895 -0.00092 -0.00388 15 4YZ 0.02381 -0.00004 -0.00001 -0.00205 0.00000 16 2 C 1S 0.00518 0.01879 0.00865 0.00229 0.01884 17 2S -0.36875 0.19011 0.42607 0.15557 0.48277 18 2PX -0.17546 0.01069 0.16547 0.06124 0.21606 19 2PY 0.20109 -0.00381 -0.02038 0.12789 0.09727 20 2PZ 0.08638 0.00383 -0.07568 0.13083 -0.01922 21 3S 1.25849 0.01368 -1.11944 0.59878 -0.80883 22 3PX 0.78771 -0.43589 0.21854 -0.25311 -0.69474 23 3PY -0.93692 0.09938 0.00511 -0.78131 -0.39656 24 3PZ -1.11232 0.10444 -0.26303 -0.28716 0.27134 25 4XX 0.04980 0.04583 0.02238 0.01382 0.10476 26 4YY -0.00071 0.00160 0.08775 0.00937 0.00858 27 4ZZ -0.06014 0.03074 -0.11441 0.01022 -0.03675 28 4XY -0.00070 0.06569 0.11769 0.02306 -0.03187 29 4XZ 0.03221 -0.00427 -0.05360 -0.05204 0.01884 30 4YZ 0.05460 0.11583 -0.00901 0.02833 -0.08209 31 3 C 1S -0.00518 0.01879 0.00867 -0.00219 0.01884 32 2S 0.36955 0.18833 0.42767 -0.15012 0.48289 33 2PX 0.17553 0.01003 0.16623 -0.05912 0.21614 34 2PY 0.20075 0.00306 0.01886 0.12789 -0.09732 35 2PZ -0.08595 0.00405 -0.07417 -0.13167 -0.01915 36 3S -1.25826 0.01983 -1.11110 -0.61294 -0.80826 37 3PX -0.79041 -0.43342 0.21498 0.25515 -0.69539 38 3PY -0.93568 -0.09522 0.00442 -0.78034 0.39711 39 3PZ 1.11290 0.10065 -0.26571 0.28431 0.27158 40 4XX -0.05005 0.04601 0.02255 -0.01349 0.10478 41 4YY 0.00070 0.00157 0.08785 -0.00835 0.00860 42 4ZZ 0.06057 0.03055 -0.11427 -0.01157 -0.03678 43 4XY -0.00077 -0.06568 -0.11795 0.02166 0.03184 44 4XZ -0.03239 -0.00409 -0.05418 0.05136 0.01880 45 4YZ 0.05426 -0.11604 0.00863 0.02858 0.08209 46 4 H 1S 0.00010 -0.07518 -0.30379 -0.00163 0.18734 47 2S 0.00037 0.00251 -0.38905 -0.00196 0.39052 48 5 H 1S 0.00086 0.20198 -0.14666 -0.00078 0.08947 49 2S 0.00127 -0.00341 -0.04584 0.00006 0.07184 50 6 O 1S 0.00896 0.01453 -0.01740 -0.00165 -0.00470 51 2S 0.11378 0.20117 -0.30286 -0.06183 0.07031 52 2PX -0.03370 -0.04139 -0.33806 -0.15711 0.16409 53 2PY -0.19367 -0.02534 -0.04971 -0.05766 0.05322 54 2PZ 0.02417 -0.47703 -0.02102 0.03001 -0.05155 55 3S -0.70731 -0.59178 0.72171 -0.02490 0.08749 56 3PX -0.18178 -0.04904 0.87939 0.27948 -0.39547 57 3PY 0.34085 -0.01276 0.07841 0.17337 -0.05112 58 3PZ 0.03853 0.90270 -0.09548 -0.13750 0.15844 59 4XX 0.07136 0.10910 -0.13980 -0.02872 -0.05585 60 4YY 0.02425 0.02532 -0.03891 -0.02726 0.05025 61 4ZZ 0.02271 0.04212 -0.07891 0.01818 0.02728 62 4XY 0.01205 -0.05398 0.00818 -0.02301 0.00481 63 4XZ 0.04915 -0.00486 0.04073 0.03559 -0.03438 64 4YZ 0.01614 -0.09900 -0.05326 0.03852 -0.03924 65 7 O 1S -0.00889 0.01456 -0.01742 0.00143 -0.00470 66 2S -0.11325 0.20159 -0.30360 0.05810 0.07037 67 2PX 0.03263 -0.04145 -0.33990 0.15307 0.16391 68 2PY -0.19510 0.02598 0.05034 -0.05754 -0.05330 69 2PZ -0.02659 -0.47677 -0.02055 -0.03020 -0.05151 70 3S 0.70606 -0.59410 0.72188 0.03429 0.08742 71 3PX 0.18276 -0.04974 0.88289 -0.26905 -0.39494 72 3PY 0.34344 0.01157 -0.08042 0.17324 0.05126 73 3PZ -0.03369 0.90255 -0.09742 0.13632 0.15820 74 4XX -0.07102 0.10936 -0.14012 0.02684 -0.05585 75 4YY -0.02392 0.02543 -0.03921 0.02698 0.05029 76 4ZZ -0.02305 0.04218 -0.07873 -0.01927 0.02728 77 4XY 0.01245 0.05390 -0.00791 -0.02312 -0.00479 78 4XZ -0.04926 -0.00472 0.04113 -0.03517 -0.03437 79 4YZ 0.01660 0.09892 0.05282 0.03920 0.03921 80 8 C 1S -0.03024 0.02187 -0.02568 -0.01302 -0.04968 81 2S -0.35148 0.37216 -0.41267 -0.15251 -1.01062 82 2PX -0.15267 0.12510 0.10178 -0.16792 0.18931 83 2PY 0.00322 0.04699 0.01566 -0.05172 0.10150 84 2PZ -0.02820 -0.01049 -0.02796 0.01961 -0.03565 85 3S 1.21611 -1.52812 0.94846 1.47113 2.07723 86 3PX 0.84447 0.02927 -0.08239 0.71337 -0.42307 87 3PY 0.28519 -0.37138 0.32809 -1.10778 0.20760 88 3PZ 0.19017 -0.30447 -0.09743 0.40867 0.15184 89 4XX -0.08615 0.00663 0.00613 -0.07632 -0.05019 90 4YY -0.01129 0.03126 -0.03861 0.01705 -0.08252 91 4ZZ 0.04041 0.02235 -0.03372 0.04566 -0.02767 92 4XY 0.01967 0.07483 0.03773 -0.05565 -0.01025 93 4XZ 0.00171 0.01772 -0.08428 -0.00439 0.03988 94 4YZ -0.01197 -0.01878 -0.10160 0.04583 0.05638 95 9 C 1S 0.00033 -0.03048 0.00088 -0.01806 -0.02271 96 2S -0.48280 -0.54881 0.17936 -0.14701 -0.44923 97 2PX 0.09332 -0.03434 -0.12404 0.06286 0.09821 98 2PY 0.23658 0.11069 0.13179 -0.37696 -0.02446 99 2PZ -0.07277 0.00489 -0.05155 0.04318 0.00605 100 3S 0.30984 2.11864 -0.59672 1.70440 0.84889 101 3PX -0.57695 0.31799 0.05954 -0.53593 -0.73305 102 3PY -0.44860 -0.55636 -0.58156 1.78447 0.18495 103 3PZ 0.24859 -0.07925 0.14865 -0.07605 0.55814 104 4XX 0.05149 -0.02255 -0.10537 0.06218 -0.02832 105 4YY -0.04494 -0.03265 0.08761 -0.13547 -0.00651 106 4ZZ -0.04522 -0.00935 0.01603 0.02804 -0.03846 107 4XY -0.04806 0.02057 -0.06527 0.00027 0.01033 108 4XZ 0.07619 0.04103 0.01873 -0.07250 -0.04153 109 4YZ -0.02985 -0.00376 0.00242 -0.06603 -0.02948 110 10 C 1S 0.00070 0.01026 -0.00805 0.01078 0.00994 111 2S 0.11847 0.37942 -0.00777 0.34097 0.07682 112 2PX -0.04045 -0.06497 -0.01465 0.12724 0.09255 113 2PY 0.04190 0.05397 -0.03208 -0.07583 -0.02303 114 2PZ 0.00649 0.00961 -0.02405 -0.15395 -0.07785 115 3S -0.76673 -1.14877 0.17930 0.04275 -0.64585 116 3PX 0.52587 -0.06487 -0.13778 -0.26869 -0.17551 117 3PY -0.21036 -0.16279 0.30531 -0.73381 -0.15650 118 3PZ -0.72537 0.39688 0.20098 0.98789 0.52264 119 4XX 0.04357 -0.01554 -0.00027 -0.03700 -0.03397 120 4YY 0.00492 0.04641 0.01620 0.01111 0.04275 121 4ZZ -0.02902 0.01724 -0.03827 0.06215 0.01583 122 4XY -0.02929 0.05025 0.01024 -0.01463 -0.14147 123 4XZ -0.05653 -0.00725 -0.07836 0.00877 -0.02789 124 4YZ 0.04875 0.05211 -0.00933 -0.03763 -0.00596 125 11 C 1S -0.00074 0.01029 -0.00790 -0.01088 0.00997 126 2S -0.11920 0.38050 -0.00320 -0.34127 0.07749 127 2PX 0.04009 -0.06527 -0.01314 -0.12722 0.09267 128 2PY 0.04170 -0.05416 0.03296 -0.07522 0.02306 129 2PZ -0.00606 0.00975 -0.02591 0.15358 -0.07799 130 3S 0.77053 -1.15407 0.17787 -0.03988 -0.64697 131 3PX -0.52553 -0.06214 -0.14118 0.26641 -0.17573 132 3PY -0.21087 0.16383 -0.29681 -0.73842 0.15644 133 3PZ 0.72365 0.39298 0.21331 -0.98463 0.52354 134 4XX -0.04355 -0.01538 -0.00071 0.03701 -0.03399 135 4YY -0.00507 0.04643 0.01635 -0.01094 0.04269 136 4ZZ 0.02910 0.01721 -0.03750 -0.06258 0.01598 137 4XY -0.02946 -0.05011 -0.01011 -0.01468 0.14149 138 4XZ 0.05660 -0.00750 -0.07824 -0.00973 -0.02788 139 4YZ 0.04880 -0.05237 0.00977 -0.03750 0.00600 140 12 C 1S -0.00041 -0.03048 0.00067 0.01805 -0.02271 141 2S 0.48318 -0.55096 0.17748 0.14886 -0.44903 142 2PX -0.09407 -0.03406 -0.12332 -0.06442 0.09825 143 2PY 0.23602 -0.11176 -0.12722 -0.37847 0.02486 144 2PZ 0.07319 0.00456 -0.05096 -0.04357 0.00615 145 3S -0.30986 2.12016 -0.57543 -1.71118 0.84993 146 3PX 0.58036 0.31595 0.05348 0.53682 -0.73340 147 3PY -0.44831 0.55826 0.56033 1.79119 -0.18624 148 3PZ -0.25278 -0.07806 0.14761 0.07692 0.55760 149 4XX -0.05145 -0.02238 -0.10463 -0.06349 -0.02822 150 4YY 0.04495 -0.03281 0.08598 0.13649 -0.00656 151 4ZZ 0.04511 -0.00953 0.01638 -0.02783 -0.03850 152 4XY -0.04819 -0.02041 0.06527 0.00115 -0.01039 153 4XZ -0.07618 0.04137 0.01782 0.07268 -0.04167 154 4YZ -0.02978 0.00388 -0.00166 -0.06612 0.02957 155 13 C 1S 0.03037 0.02174 -0.02583 0.01267 -0.04969 156 2S 0.35360 0.37067 -0.41438 0.14672 -1.01066 157 2PX 0.15366 0.12450 0.09980 0.16925 0.18906 158 2PY 0.00275 -0.04705 -0.01507 -0.05203 -0.10146 159 2PZ 0.02883 -0.01049 -0.02770 -0.01999 -0.03560 160 3S -1.22469 -1.52294 0.96558 -1.45832 2.07831 161 3PX -0.84581 0.03235 -0.07405 -0.71459 -0.42215 162 3PY 0.28813 0.37006 -0.31475 -1.11178 -0.20633 163 3PZ -0.19253 -0.30448 -0.09260 -0.40904 0.15248 164 4XX 0.08620 0.00630 0.00525 0.07632 -0.05031 165 4YY 0.01140 0.03125 -0.03829 -0.01753 -0.08255 166 4ZZ -0.04020 0.02244 -0.03331 -0.04611 -0.02753 167 4XY 0.01938 -0.07492 -0.03713 -0.05612 0.01034 168 4XZ -0.00156 0.01779 -0.08427 0.00346 0.03986 169 4YZ -0.01209 0.01882 0.10105 0.04698 -0.05642 170 14 H 1S -0.29751 0.06945 -0.17797 -0.11584 -0.17668 171 2S -0.48236 0.29339 -0.06788 -0.24794 -0.14647 172 15 H 1S 0.02288 -0.10284 0.11823 -0.54170 -0.11319 173 2S 0.16348 0.03446 0.28391 -0.85089 -0.30877 174 16 H 1S -0.02358 -0.10274 0.11175 0.54309 -0.11366 175 2S -0.16225 0.03518 0.27358 0.85403 -0.30954 176 17 H 1S 0.00771 0.05961 -0.11750 -0.17012 -0.16676 177 2S 0.29455 0.15953 -0.32586 -0.09228 -0.35601 178 18 H 1S -0.37012 -0.06950 -0.13144 0.06497 -0.01884 179 2S -0.32742 0.13799 -0.18763 0.21498 -0.26606 180 19 H 1S 0.36994 -0.07134 -0.13060 -0.06667 -0.01870 181 2S 0.32794 0.13594 -0.18516 -0.21784 -0.26584 182 20 H 1S 0.34251 0.03279 -0.18039 0.03771 0.08917 183 2S 0.10145 0.12949 0.29977 -0.13422 0.52861 184 21 H 1S -0.34166 0.03398 -0.17995 -0.03967 0.08911 185 2S -0.10133 0.12973 0.29798 0.13815 0.52828 186 22 H 1S 0.29820 0.06837 -0.17929 0.11353 -0.17676 187 2S 0.48505 0.29148 -0.07073 0.24692 -0.14679 188 23 H 1S -0.00724 0.05981 -0.11948 0.16861 -0.16705 189 2S -0.29424 0.16090 -0.32701 0.08820 -0.35612 116 117 118 119 120 V V V V V Eigenvalues -- 1.28987 1.31425 1.32931 1.39990 1.41502 1 1 C 1S -0.00001 0.00001 -0.02259 -0.01892 -0.00002 2 2S -0.00016 0.00035 -0.45040 -0.21002 -0.00024 3 2PX 0.00011 -0.00013 0.11672 0.01183 0.00003 4 2PY 0.06332 0.20274 0.00017 0.00004 -0.01387 5 2PZ 0.00003 -0.00006 0.00368 0.00149 0.00002 6 3S 0.00076 -0.00154 1.47601 0.84722 0.00105 7 3PX -0.00007 0.00026 -0.16317 0.00657 -0.00006 8 3PY 0.55491 1.21954 0.00090 0.00045 -0.18448 9 3PZ -0.00037 0.00065 -0.36988 -0.17774 -0.00037 10 4XX -0.00007 0.00020 -0.23596 0.00802 -0.00002 11 4YY 0.00007 -0.00014 0.17146 -0.04017 -0.00005 12 4ZZ 0.00001 -0.00004 0.03122 0.03365 0.00007 13 4XY 0.03138 0.13723 0.00014 0.00002 -0.02971 14 4XZ -0.00005 -0.00003 0.13740 -0.10835 -0.00014 15 4YZ -0.13819 -0.15945 -0.00006 -0.00012 0.02532 16 2 C 1S -0.02563 -0.00952 -0.00969 -0.00083 0.01109 17 2S -0.35235 0.21831 -0.22728 -0.05573 0.42999 18 2PX 0.03961 0.04214 -0.06773 -0.08562 0.15563 19 2PY -0.01670 -0.00702 -0.03185 -0.04348 0.06689 20 2PZ -0.11187 0.13214 -0.10993 0.07881 0.05165 21 3S 1.89633 -0.80955 0.30211 0.12226 -1.16936 22 3PX -0.59033 0.81648 -0.07441 0.22890 -0.18373 23 3PY -1.30785 -0.56159 0.00396 0.15177 0.37525 24 3PZ 0.67716 -1.35854 0.26491 -0.21965 -0.27911 25 4XX -0.12562 -0.07866 -0.15451 0.20375 -0.06889 26 4YY 0.01033 0.00526 0.00755 0.02284 -0.01299 27 4ZZ 0.09119 0.00596 0.08748 -0.24580 0.08001 28 4XY 0.02499 0.01125 -0.24780 -0.05587 -0.02253 29 4XZ 0.04614 0.02104 0.11903 0.01133 -0.06143 30 4YZ 0.00485 0.00075 -0.02416 -0.07457 -0.00730 31 3 C 1S 0.02563 0.00952 -0.00970 -0.00080 -0.01111 32 2S 0.35231 -0.21823 -0.22775 -0.05451 -0.43063 33 2PX -0.03970 -0.04207 -0.06768 -0.08517 -0.15605 34 2PY -0.01669 -0.00709 0.03191 0.04327 0.06698 35 2PZ 0.11175 -0.13199 -0.11023 0.07892 -0.05158 36 3S -1.89620 0.80934 0.30390 0.11905 1.17042 37 3PX 0.59021 -0.81621 -0.07607 0.22838 0.18451 38 3PY -1.30785 -0.56143 -0.00472 -0.15273 0.37486 39 3PZ -0.67660 1.35809 0.26766 -0.22014 0.27878 40 4XX 0.12557 0.07882 -0.15455 0.20354 0.06945 41 4YY -0.01033 -0.00531 0.00758 0.02283 0.01298 42 4ZZ -0.09114 -0.00601 0.08756 -0.24557 -0.08063 43 4XY 0.02494 0.01088 0.24784 0.05596 -0.02223 44 4XZ -0.04605 -0.02118 0.11895 0.01121 0.06157 45 4YZ 0.00470 0.00069 0.02423 0.07457 -0.00709 46 4 H 1S -0.00008 0.00018 -0.15770 -0.12213 -0.00018 47 2S -0.00023 0.00050 -0.42775 -0.09806 -0.00017 48 5 H 1S 0.00002 -0.00002 -0.00055 -0.07522 -0.00007 49 2S -0.00003 0.00004 -0.13058 -0.10674 -0.00008 50 6 O 1S -0.01583 -0.00318 0.02311 0.00414 0.00569 51 2S -0.08160 -0.05112 0.16086 0.03002 0.03176 52 2PX 0.29804 0.40069 -0.13348 -0.09172 -0.05719 53 2PY -0.01124 -0.20432 -0.03491 -0.00215 0.00024 54 2PZ 0.07417 -0.22239 -0.06915 -0.01146 0.00965 55 3S 0.80581 -0.25197 -0.83269 -0.12497 -0.28100 56 3PX -0.54211 -1.41980 0.30710 0.27714 0.10565 57 3PY 0.26451 0.56977 -0.09491 -0.04487 -0.07841 58 3PZ -0.05128 0.70251 0.10875 0.09011 -0.02506 59 4XX -0.09891 -0.02079 0.20364 -0.15958 -0.04846 60 4YY -0.03541 -0.10543 -0.14829 0.01968 0.02443 61 4ZZ 0.03109 0.08078 0.14078 0.16720 0.06229 62 4XY 0.07206 0.05403 -0.10626 -0.07779 -0.06259 63 4XZ -0.09996 0.01084 0.03861 -0.05986 0.01872 64 4YZ 0.03442 0.00590 0.09227 -0.11392 -0.03468 65 7 O 1S 0.01587 0.00313 0.02311 0.00416 -0.00567 66 2S 0.08192 0.05066 0.16110 0.03028 -0.03168 67 2PX -0.29825 -0.40038 -0.13395 -0.09198 0.05690 68 2PY -0.01135 -0.20438 0.03452 0.00213 0.00027 69 2PZ -0.07448 0.22275 -0.06877 -0.01143 -0.00971 70 3S -0.80707 0.25401 -0.83221 -0.12616 0.28047 71 3PX 0.54254 1.41899 0.30912 0.27776 -0.10496 72 3PY 0.26499 0.56942 0.09591 0.04520 -0.07830 73 3PZ 0.05181 -0.70329 0.10761 0.09004 0.02544 74 4XX 0.09915 0.02048 0.20365 -0.15965 0.04802 75 4YY 0.03547 0.10558 -0.14805 0.01983 -0.02442 76 4ZZ -0.03107 -0.08106 0.14071 0.16738 -0.06175 77 4XY 0.07217 0.05383 0.10630 0.07803 -0.06235 78 4XZ 0.09993 -0.01087 0.03845 -0.05974 -0.01886 79 4YZ 0.03448 0.00590 -0.09224 0.11410 -0.03438 80 8 C 1S 0.00223 -0.01044 -0.02373 0.01804 -0.01160 81 2S 0.15563 -0.22392 -0.47590 0.19971 -0.13306 82 2PX 0.01312 -0.05953 0.04665 -0.11364 0.05473 83 2PY 0.01827 0.01175 0.04043 -0.04615 0.00466 84 2PZ 0.13731 -0.03587 -0.06045 -0.09436 0.16664 85 3S 0.07855 0.78808 0.98615 -0.80289 1.66327 86 3PX -0.33811 0.60577 -0.12009 0.40459 -1.03444 87 3PY -0.33811 -0.56032 0.15432 -0.11239 -0.09512 88 3PZ -0.32008 0.25725 0.20600 0.07734 -0.34425 89 4XX 0.05237 -0.05332 0.02871 -0.14514 0.08947 90 4YY 0.01896 -0.00321 -0.02691 0.03323 -0.00982 91 4ZZ -0.04468 0.04373 -0.05752 0.12904 -0.07421 92 4XY -0.03376 -0.02301 -0.08171 0.06337 -0.02811 93 4XZ 0.02045 -0.01886 0.06605 0.05485 -0.08534 94 4YZ 0.01575 -0.00526 0.02219 0.16992 -0.04744 95 9 C 1S -0.00270 -0.00524 0.01336 0.00486 -0.00685 96 2S -0.03640 0.26595 0.15229 0.06313 0.12628 97 2PX -0.00657 -0.11121 -0.03436 -0.01703 -0.01390 98 2PY -0.04664 -0.05494 -0.02076 0.03427 -0.07730 99 2PZ -0.03061 0.07833 -0.00727 0.02855 -0.19209 100 3S -0.03310 -0.98364 -0.49618 -0.11200 -2.03510 101 3PX -0.15706 0.18309 -0.03429 0.40270 -0.52189 102 3PY 0.85812 0.42809 -0.16323 -0.50661 1.92286 103 3PZ 0.01965 -0.94164 0.21921 -0.51287 0.41889 104 4XX -0.02103 0.00192 -0.06974 0.17003 -0.03956 105 4YY -0.03078 -0.01257 0.03474 0.02009 -0.10287 106 4ZZ 0.03158 -0.01542 0.02084 -0.18123 0.09031 107 4XY 0.07043 -0.04569 0.09526 0.10160 -0.21582 108 4XZ -0.01316 -0.04316 -0.06411 -0.12018 0.06564 109 4YZ -0.02553 -0.02113 -0.02066 -0.05710 0.04071 110 10 C 1S 0.03117 -0.02928 0.00906 -0.00345 -0.04953 111 2S 0.67372 -0.56240 0.32263 0.03965 -0.90280 112 2PX -0.18854 0.05181 -0.03605 0.05453 -0.12227 113 2PY -0.03647 -0.05306 -0.07040 -0.06908 -0.02610 114 2PZ 0.04524 0.00427 -0.09307 0.00728 0.07047 115 3S -1.59927 2.60200 -0.33402 0.49794 5.14314 116 3PX 1.06330 -0.21202 -0.00301 -0.17090 1.04310 117 3PY -0.11290 0.12617 0.20164 0.54188 -2.77028 118 3PZ -1.10777 -0.28663 0.31273 0.09577 -2.23226 119 4XX -0.05971 -0.00879 -0.14609 -0.06661 0.11349 120 4YY 0.01030 -0.01275 0.05374 -0.02260 0.01066 121 4ZZ 0.11231 -0.03872 0.07468 0.10917 -0.15304 122 4XY 0.00797 -0.00979 0.00622 -0.10949 -0.02357 123 4XZ -0.04921 0.01277 0.05168 0.19443 -0.16004 124 4YZ 0.04926 -0.04457 -0.02247 -0.00890 -0.02016 125 11 C 1S -0.03113 0.02925 0.00909 -0.00360 0.04952 126 2S -0.67291 0.56175 0.32333 0.03681 0.90313 127 2PX 0.18841 -0.05180 -0.03630 0.05420 0.12244 128 2PY -0.03650 -0.05320 0.07032 0.06913 -0.02583 129 2PZ -0.04535 -0.00410 -0.09302 0.00747 -0.07059 130 3S 1.59729 -2.60127 -0.33641 0.51406 -5.14111 131 3PX -1.06331 0.21205 -0.00183 -0.16776 -1.04461 132 3PY -0.11195 0.12671 -0.20099 -0.53278 -2.77131 133 3PZ 1.10861 0.28587 0.31138 0.08907 2.23394 134 4XX 0.05956 0.00906 -0.14614 -0.06626 -0.11370 135 4YY -0.01014 0.01260 0.05377 -0.02261 -0.01073 136 4ZZ -0.11228 0.03860 0.07477 0.10874 0.15336 137 4XY 0.00792 -0.00972 -0.00618 0.10967 -0.02330 138 4XZ 0.04923 -0.01289 0.05165 0.19393 0.16059 139 4YZ 0.04917 -0.04455 0.02237 0.00897 -0.02004 140 12 C 1S 0.00269 0.00524 0.01338 0.00484 0.00689 141 2S 0.03619 -0.26599 0.15243 0.06338 -0.12582 142 2PX 0.00653 0.11128 -0.03428 -0.01702 0.01376 143 2PY -0.04663 -0.05505 0.02066 -0.03400 -0.07731 144 2PZ 0.03057 -0.07831 -0.00751 0.02796 0.19216 145 3S 0.03437 0.98361 -0.49688 -0.11789 2.03416 146 3PX 0.15701 -0.18302 -0.03402 0.40121 0.52403 147 3PY 0.85855 0.42821 0.16341 0.50013 1.92455 148 3PZ -0.01934 0.94131 0.22032 -0.51158 -0.42169 149 4XX 0.02099 -0.00181 -0.06984 0.16993 0.04012 150 4YY 0.03070 0.01250 0.03489 0.01985 0.10301 151 4ZZ -0.03151 0.01544 0.02086 -0.18103 -0.09096 152 4XY 0.07039 -0.04549 -0.09539 -0.10109 -0.21604 153 4XZ 0.01313 0.04328 -0.06404 -0.11990 -0.06584 154 4YZ -0.02552 -0.02119 0.02057 0.05687 0.04091 155 13 C 1S -0.00225 0.01047 -0.02367 0.01800 0.01167 156 2S -0.15599 0.22476 -0.47493 0.19935 0.13392 157 2PX -0.01307 0.05942 0.04683 -0.11344 -0.05514 158 2PY 0.01818 0.01182 -0.04050 0.04609 0.00478 159 2PZ -0.13740 0.03604 -0.06021 -0.09383 -0.16694 160 3S -0.07787 -0.78948 0.98315 -0.79780 -1.66633 161 3PX 0.33809 -0.60578 -0.12198 0.40124 1.03596 162 3PY -0.33815 -0.56018 -0.15535 0.11278 -0.09476 163 3PZ 0.32038 -0.25735 0.20513 0.07603 0.34456 164 4XX -0.05237 0.05328 0.02895 -0.14486 -0.09006 165 4YY -0.01896 0.00324 -0.02694 0.03307 0.00991 166 4ZZ 0.04464 -0.04361 -0.05761 0.12895 0.07479 167 4XY -0.03374 -0.02312 0.08171 -0.06322 -0.02837 168 4XZ -0.02038 0.01876 0.06602 0.05459 0.08551 169 4YZ 0.01577 -0.00529 -0.02220 -0.16975 -0.04805 170 14 H 1S 0.08362 -0.14732 -0.10368 0.09515 0.10465 171 2S 0.22068 -0.20825 -0.16699 -0.15232 0.24690 172 15 H 1S -0.23833 -0.03836 0.16162 0.15288 -0.25606 173 2S -0.29054 0.01373 0.04415 0.21609 -0.48479 174 16 H 1S 0.23838 0.03812 0.16166 0.15204 0.25677 175 2S 0.29058 -0.01362 0.04424 0.21446 0.48569 176 17 H 1S 0.02895 -0.07097 -0.08853 0.10169 0.19952 177 2S 0.03006 0.04825 -0.03621 0.18907 0.32937 178 18 H 1S -0.44682 0.19665 -0.04992 -0.14818 -0.38591 179 2S -0.73828 0.30959 -0.06896 -0.15361 -0.72842 180 19 H 1S 0.44682 -0.19652 -0.05051 -0.14944 0.38538 181 2S 0.73834 -0.30942 -0.07005 -0.15594 0.72769 182 20 H 1S -0.19086 0.11353 0.10691 -0.01360 0.02693 183 2S -0.28812 0.20240 0.01942 -0.17481 0.02136 184 21 H 1S 0.19092 -0.11372 0.10654 -0.01356 -0.02696 185 2S 0.28834 -0.20259 0.01909 -0.17483 -0.02187 186 22 H 1S -0.08373 0.14750 -0.10313 0.09552 -0.10437 187 2S -0.22088 0.20859 -0.16613 -0.15145 -0.24742 188 23 H 1S -0.02901 0.07113 -0.08846 0.10235 -0.19914 189 2S -0.03009 -0.04827 -0.03629 0.19009 -0.32873 121 122 123 124 125 V V V V V Eigenvalues -- 1.44135 1.46292 1.48670 1.53312 1.56399 1 1 C 1S -0.01054 -0.02738 0.00002 -0.02244 0.00002 2 2S -0.19088 -0.35433 0.00022 -0.27265 0.00025 3 2PX -0.00544 0.03576 -0.00002 0.02005 -0.00001 4 2PY -0.00004 -0.00004 -0.11160 0.00006 0.10501 5 2PZ -0.03039 -0.03276 -0.00002 -0.03919 -0.00004 6 3S 0.72504 1.57301 -0.00079 1.25977 -0.00110 7 3PX 0.29747 0.24138 -0.00010 0.27711 -0.00022 8 3PY -0.00017 -0.00016 -0.38356 0.00014 0.20261 9 3PZ 0.30837 0.08582 -0.00001 0.16471 0.00015 10 4XX 0.03045 -0.01192 -0.00004 0.00903 -0.00002 11 4YY 0.05473 0.04021 0.00002 0.01866 0.00001 12 4ZZ -0.08913 -0.02025 0.00001 -0.01478 0.00003 13 4XY -0.00001 -0.00009 -0.23494 -0.00010 -0.06811 14 4XZ 0.06501 -0.01300 0.00002 -0.01876 0.00006 15 4YZ 0.00004 -0.00015 -0.45717 -0.00029 -0.21619 16 2 C 1S 0.00940 0.01922 0.00281 0.01315 0.01255 17 2S 0.16093 0.27591 0.12834 0.33357 -0.03123 18 2PX 0.10346 0.06928 0.01698 0.10643 -0.04727 19 2PY -0.01872 -0.00374 0.04248 0.03989 -0.00233 20 2PZ 0.07022 0.06898 0.05209 0.06964 0.04360 21 3S -0.41515 -0.81553 -1.21143 -0.77810 0.89441 22 3PX -0.04843 0.02175 0.33573 -0.08073 -1.05650 23 3PY -0.07538 -0.27818 0.99102 -0.31430 0.25675 24 3PZ -0.12792 -0.24047 -0.70382 -0.15173 0.30023 25 4XX -0.18104 0.01185 0.06944 0.01362 -0.00211 26 4YY 0.04363 0.05872 -0.01661 0.05103 -0.00550 27 4ZZ 0.12277 -0.08193 -0.08176 -0.09622 0.08958 28 4XY 0.25752 0.01920 0.04610 0.00798 0.00918 29 4XZ -0.09082 0.02213 -0.01319 -0.01929 -0.01449 30 4YZ 0.20765 -0.03245 0.03881 -0.04748 0.03641 31 3 C 1S 0.00941 0.01921 -0.00282 0.01313 -0.01257 32 2S 0.16103 0.27562 -0.12859 0.33352 0.03065 33 2PX 0.10348 0.06917 -0.01703 0.10647 0.04711 34 2PY 0.01873 0.00381 0.04249 -0.03988 -0.00226 35 2PZ 0.07022 0.06897 -0.05216 0.06954 -0.04369 36 3S -0.41559 -0.81454 1.21210 -0.77899 -0.89307 37 3PX -0.04835 0.02203 -0.33586 -0.07927 1.05662 38 3PY 0.07542 0.27883 0.99082 0.31502 0.25636 39 3PZ -0.12811 -0.24026 0.70381 -0.15178 -0.29973 40 4XX -0.18096 0.01192 -0.06956 0.01364 0.00215 41 4YY 0.04357 0.05875 0.01656 0.05105 0.00536 42 4ZZ 0.12276 -0.08202 0.08196 -0.09635 -0.08941 43 4XY -0.25755 -0.01919 0.04609 -0.00796 0.00908 44 4XZ -0.09081 0.02220 0.01313 -0.01921 0.01461 45 4YZ -0.20766 0.03246 0.03876 0.04754 0.03613 46 4 H 1S 0.02371 -0.11269 0.00006 -0.07457 0.00006 47 2S 0.02660 -0.10839 0.00008 -0.02882 0.00013 48 5 H 1S -0.08127 -0.15992 0.00013 -0.15854 0.00011 49 2S -0.17407 -0.25734 0.00011 -0.22672 0.00006 50 6 O 1S -0.00034 0.00211 0.02350 0.00643 -0.05015 51 2S 0.02727 0.05470 0.35264 0.11924 -0.92054 52 2PX 0.00315 -0.07261 -0.02437 -0.02802 -0.09147 53 2PY 0.02790 0.06625 0.11389 0.04307 -0.14989 54 2PZ 0.10087 0.06322 0.09458 0.06290 0.11099 55 3S -0.09112 -0.14654 -1.13770 -0.31010 2.50763 56 3PX 0.10285 0.45887 0.01262 0.28622 0.39427 57 3PY -0.13834 -0.28405 -0.45186 -0.26298 0.50042 58 3PZ -0.37420 -0.27377 -0.29384 -0.23748 -0.52232 59 4XX 0.16966 -0.02417 0.02153 -0.02820 -0.35068 60 4YY 0.02404 -0.00743 0.17685 0.02902 -0.34543 61 4ZZ -0.18454 0.07044 0.08310 0.08712 0.02100 62 4XY 0.06177 -0.05503 0.10288 -0.04243 0.03639 63 4XZ 0.04297 -0.02512 -0.15594 -0.04478 0.13219 64 4YZ 0.10327 -0.01745 0.29781 -0.03462 0.18521 65 7 O 1S -0.00034 0.00210 -0.02351 0.00650 0.05015 66 2S 0.02723 0.05464 -0.35273 0.12051 0.92038 67 2PX 0.00323 -0.07257 0.02444 -0.02792 0.09147 68 2PY -0.02788 -0.06622 0.11395 -0.04329 -0.14986 69 2PZ 0.10088 0.06312 -0.09466 0.06268 -0.11104 70 3S -0.09101 -0.14620 1.13799 -0.31344 -2.50721 71 3PX 0.10248 0.45871 -0.01303 0.28576 -0.39469 72 3PY 0.13822 0.28383 -0.45215 0.26364 0.50010 73 3PZ -0.37414 -0.27348 0.29404 -0.23656 0.52257 74 4XX 0.16970 -0.02403 -0.02141 -0.02765 0.35076 75 4YY 0.02398 -0.00749 -0.17691 0.02952 0.34534 76 4ZZ -0.18455 0.07031 -0.08325 0.08703 -0.02111 77 4XY -0.06181 0.05504 0.10280 0.04254 0.03635 78 4XZ 0.04291 -0.02504 0.15601 -0.04491 -0.13208 79 4YZ -0.10335 0.01758 0.29772 0.03502 0.18513 80 8 C 1S 0.00353 0.03312 -0.01581 -0.01336 0.03628 81 2S -0.11453 0.38828 -0.20470 -0.17962 0.45707 82 2PX 0.07357 0.02900 -0.01034 -0.04519 0.07826 83 2PY 0.04551 -0.03213 -0.00607 0.05151 0.04415 84 2PZ -0.06997 0.03230 -0.05653 0.09622 0.00773 85 3S -0.30202 -1.21678 0.52354 0.88431 -2.30901 86 3PX 0.07039 0.05322 0.12647 -0.23126 -0.02678 87 3PY -0.16063 -0.32888 0.15358 0.14725 0.25831 88 3PZ 0.04666 -0.26532 0.23792 0.04782 -0.35571 89 4XX -0.05377 0.20163 -0.01912 -0.00379 0.06821 90 4YY 0.00686 0.03578 -0.01417 0.05407 -0.00593 91 4ZZ 0.05459 -0.19893 0.00892 -0.05611 -0.03924 92 4XY 0.08452 -0.17048 0.01882 -0.15770 0.02878 93 4XZ 0.03518 -0.03506 -0.02786 0.13549 0.05143 94 4YZ 0.06323 -0.19545 -0.03710 0.05818 -0.03357 95 9 C 1S -0.01084 -0.04230 -0.00028 -0.01460 -0.02192 96 2S -0.09117 -0.48582 0.14100 -0.06218 -0.41635 97 2PX 0.03354 0.06885 -0.13452 0.03961 0.07288 98 2PY 0.08527 -0.04530 0.02375 -0.03541 0.06151 99 2PZ 0.06344 0.06727 -0.02477 0.01698 0.04943 100 3S 0.16557 1.73882 0.21924 0.14518 1.51266 101 3PX 0.13898 0.09140 0.04140 -0.67274 0.29156 102 3PY -0.35081 0.33739 -0.46007 0.53947 -0.83690 103 3PZ -0.42328 -0.09701 0.35682 0.51712 -0.25094 104 4XX 0.04838 -0.13974 -0.10981 -0.02555 0.00808 105 4YY 0.08145 0.01959 0.02658 -0.00029 0.01450 106 4ZZ -0.13998 0.07083 0.06686 0.01357 0.00654 107 4XY 0.13866 0.18322 -0.12846 0.03929 0.08351 108 4XZ -0.10028 -0.10594 0.06134 0.05464 0.08745 109 4YZ -0.01120 0.16327 -0.02033 -0.03376 0.07278 110 10 C 1S -0.00269 0.00161 0.00069 0.00375 0.00232 111 2S -0.00613 -0.17471 0.16607 -0.13248 -0.11551 112 2PX 0.07805 -0.07067 -0.03920 0.04439 0.05889 113 2PY -0.04385 0.08801 -0.00480 0.07033 0.02243 114 2PZ 0.03120 0.13652 -0.06165 0.19839 0.01838 115 3S 0.38443 -0.40441 -0.86934 -0.51780 -0.51802 116 3PX -0.17678 0.07257 -0.38818 0.20552 -0.36384 117 3PY 0.41624 -0.51637 0.28269 -0.59076 0.27751 118 3PZ 0.14961 -0.20501 0.86946 -0.26949 0.38916 119 4XX -0.14181 -0.03438 0.01588 -0.08978 0.08225 120 4YY 0.01132 0.00717 0.00378 -0.06490 0.00016 121 4ZZ 0.14450 0.02616 -0.04319 0.18447 -0.05845 122 4XY -0.04864 -0.24086 0.02019 0.40959 0.02181 123 4XZ 0.18526 0.06311 -0.10548 0.04753 0.03137 124 4YZ 0.05623 -0.00893 -0.02376 0.26770 0.00999 125 11 C 1S -0.00268 0.00164 -0.00070 0.00376 -0.00232 126 2S -0.00583 -0.17439 -0.16590 -0.13224 0.11565 127 2PX 0.07804 -0.07061 0.03917 0.04429 -0.05893 128 2PY 0.04384 -0.08798 -0.00474 -0.07023 0.02257 129 2PZ 0.03116 0.13659 0.06147 0.19844 -0.01870 130 3S 0.38295 -0.40641 0.86973 -0.51718 0.51924 131 3PX -0.17690 0.07256 0.38823 0.20666 0.36368 132 3PY -0.41638 0.51497 0.28176 0.59076 0.27618 133 3PZ 0.15028 -0.20487 -0.86934 -0.27111 -0.38905 134 4XX -0.14183 -0.03438 -0.01586 -0.09015 -0.08192 135 4YY 0.01126 0.00704 -0.00376 -0.06489 -0.00014 136 4ZZ 0.14459 0.02632 0.04312 0.18483 0.05806 137 4XY 0.04877 0.24091 0.02030 -0.40951 0.02238 138 4XZ 0.18519 0.06320 0.10536 0.04768 -0.03154 139 4YZ -0.05622 0.00887 -0.02366 -0.26764 0.01053 140 12 C 1S -0.01085 -0.04229 0.00030 -0.01456 0.02196 141 2S -0.09126 -0.48588 -0.14079 -0.06165 0.41673 142 2PX 0.03350 0.06897 0.13451 0.03962 -0.07299 143 2PY -0.08526 0.04523 0.02367 0.03548 0.06144 144 2PZ 0.06346 0.06737 0.02472 0.01689 -0.04950 145 3S 0.16623 1.73914 -0.22021 0.14265 -1.51367 146 3PX 0.13891 0.09136 -0.04136 -0.67340 -0.29057 147 3PY 0.35088 -0.33663 -0.45990 -0.54042 -0.83582 148 3PZ -0.42313 -0.09724 -0.35672 0.51728 0.25029 149 4XX 0.04833 -0.13969 0.10983 -0.02547 -0.00794 150 4YY 0.08153 0.01965 -0.02654 -0.00026 -0.01453 151 4ZZ -0.14002 0.07077 -0.06690 0.01346 -0.00662 152 4XY -0.13869 -0.18346 -0.12834 -0.03928 0.08353 153 4XZ -0.10019 -0.10602 -0.06122 0.05449 -0.08749 154 4YZ 0.01110 -0.16323 -0.02026 0.03383 0.07280 155 13 C 1S 0.00352 0.03313 0.01579 -0.01339 -0.03626 156 2S -0.11463 0.38848 0.20444 -0.18005 -0.45668 157 2PX 0.07353 0.02897 0.01041 -0.04536 -0.07827 158 2PY -0.04554 0.03214 -0.00607 -0.05138 0.04426 159 2PZ -0.07000 0.03221 0.05649 0.09624 -0.00787 160 3S -0.30177 -1.21792 -0.52301 0.88691 2.30756 161 3PX 0.07056 0.05366 -0.12651 -0.23112 0.02729 162 3PY 0.16053 0.32856 0.15336 -0.14689 0.25865 163 3PZ 0.04674 -0.26525 -0.23790 0.04838 0.35546 164 4XX -0.05383 0.20161 0.01901 -0.00388 -0.06822 165 4YY 0.00682 0.03594 0.01408 0.05400 0.00584 166 4ZZ 0.05467 -0.19905 -0.00875 -0.05597 0.03935 167 4XY -0.08450 0.17040 0.01862 0.15782 0.02857 168 4XZ 0.03520 -0.03504 0.02777 0.13535 -0.05162 169 4YZ -0.06321 0.19528 -0.03716 -0.05834 -0.03348 170 14 H 1S -0.02709 0.16911 -0.10085 -0.00142 0.13361 171 2S 0.02050 0.16214 -0.18097 -0.01073 0.27933 172 15 H 1S -0.02431 -0.24038 0.04454 -0.18968 0.06572 173 2S 0.15780 -0.32324 0.17326 -0.22252 0.12653 174 16 H 1S -0.02433 -0.24022 -0.04439 -0.18976 -0.06534 175 2S 0.15785 -0.32299 -0.17304 -0.22275 -0.12598 176 17 H 1S 0.02559 0.12218 0.02475 -0.05459 -0.07936 177 2S 0.06270 0.09192 -0.00474 -0.14072 -0.19877 178 18 H 1S -0.17112 0.07858 0.16812 0.07822 0.04475 179 2S -0.16433 0.23293 0.28791 0.28759 0.17356 180 19 H 1S -0.17113 0.07863 -0.16822 0.07797 -0.04481 181 2S -0.16427 0.23307 -0.28812 0.28705 -0.17400 182 20 H 1S 0.06391 0.13131 0.18104 0.10256 0.01972 183 2S -0.01669 0.03532 0.29861 0.14037 0.07211 184 21 H 1S 0.06394 0.13119 -0.18115 0.10243 -0.01979 185 2S -0.01678 0.03526 -0.29870 0.14008 -0.07220 186 22 H 1S -0.02713 0.16912 0.10071 -0.00155 -0.13359 187 2S 0.02035 0.16212 0.18096 -0.01110 -0.27938 188 23 H 1S 0.02560 0.12207 -0.02483 -0.05454 0.07948 189 2S 0.06267 0.09171 0.00468 -0.14050 0.19894 126 127 128 129 130 V V V V V Eigenvalues -- 1.58420 1.62893 1.64408 1.67974 1.73250 1 1 C 1S -0.04645 -0.00001 0.00000 -0.03927 0.02826 2 2S -0.53540 -0.00009 0.00003 -0.51797 0.45783 3 2PX 0.09190 0.00004 -0.00006 0.11905 -0.03048 4 2PY -0.00006 -0.04590 0.14152 -0.00001 -0.00003 5 2PZ -0.04865 -0.00004 0.00006 -0.08676 0.00214 6 3S 2.75090 0.00072 -0.00078 2.87740 -1.92991 7 3PX 0.45560 0.00021 -0.00021 0.75741 -0.55765 8 3PY -0.00009 -0.22103 0.48668 0.00015 -0.00005 9 3PZ 0.07332 0.00016 -0.00020 0.25166 0.35487 10 4XX -0.01613 -0.00006 0.00008 -0.07949 -0.06678 11 4YY 0.11206 0.00010 -0.00010 0.20615 -0.07561 12 4ZZ -0.05340 -0.00003 0.00000 -0.10388 0.13778 13 4XY -0.00003 -0.02197 0.16971 0.00009 0.00003 14 4XZ 0.07378 0.00002 0.00000 -0.02867 0.16595 15 4YZ 0.00002 0.10834 0.09391 0.00004 0.00008 16 2 C 1S 0.04066 -0.00848 0.02732 0.00902 0.01830 17 2S 0.52704 -0.22247 0.21617 -0.04857 0.22407 18 2PX 0.01807 -0.09479 0.05081 -0.00759 0.06130 19 2PY 0.07985 -0.01184 0.09685 0.05759 -0.08126 20 2PZ 0.01390 -0.10757 -0.02682 -0.00426 0.04740 21 3S -2.00432 0.73945 -0.53956 -0.26964 -0.77239 22 3PX 0.05177 0.04291 -0.48763 -0.07956 0.16927 23 3PY -0.96020 -0.15107 -0.97681 -0.43089 -0.08453 24 3PZ -0.23783 0.08376 0.66830 0.34579 -0.28571 25 4XX -0.07801 -0.23525 0.16342 0.13967 0.05910 26 4YY 0.00153 -0.01021 -0.00341 -0.02879 -0.03145 27 4ZZ 0.10222 0.25187 -0.09941 -0.07191 0.01773 28 4XY -0.10234 -0.03027 0.07148 0.24325 0.13867 29 4XZ 0.07982 -0.00449 0.10566 0.15815 0.14893 30 4YZ -0.10893 0.08478 -0.11829 0.13197 0.05644 31 3 C 1S 0.04067 0.00847 -0.02732 0.00898 0.01837 32 2S 0.52725 0.22224 -0.21602 -0.04897 0.22513 33 2PX 0.01808 0.09477 -0.05083 -0.00766 0.06154 34 2PY -0.07991 -0.01188 0.09693 -0.05755 0.08119 35 2PZ 0.01399 0.10756 0.02684 -0.00435 0.04732 36 3S -2.00480 -0.73931 0.53971 -0.26765 -0.77576 37 3PX 0.05180 -0.04287 0.48787 -0.08017 0.16706 38 3PY 0.96048 -0.15080 -0.97740 0.43074 0.08334 39 3PZ -0.23826 -0.08343 -0.66866 0.34576 -0.28441 40 4XX -0.07800 0.23542 -0.16356 0.13927 0.05906 41 4YY 0.00156 0.01020 0.00342 -0.02886 -0.03148 42 4ZZ 0.10218 -0.25202 0.09951 -0.07146 0.01784 43 4XY 0.10231 -0.03055 0.07172 -0.24312 -0.13862 44 4XZ 0.07974 0.00466 -0.10595 0.15813 0.14885 45 4YZ 0.10896 0.08459 -0.11815 -0.13213 -0.05621 46 4 H 1S -0.23820 0.00000 0.00000 -0.08378 0.08210 47 2S -0.20616 0.00003 -0.00004 -0.06574 0.19704 48 5 H 1S -0.25247 -0.00008 0.00009 -0.26948 0.06824 49 2S -0.34896 -0.00014 0.00019 -0.46013 0.09333 50 6 O 1S 0.00415 0.00373 -0.00930 0.04060 -0.04795 51 2S 0.02583 0.00698 -0.04964 0.59398 -0.58758 52 2PX -0.15433 0.00047 0.04817 -0.00233 0.00418 53 2PY 0.14004 -0.03822 0.00195 0.14684 -0.00911 54 2PZ 0.16762 0.06138 -0.08887 0.04733 0.02369 55 3S -0.08141 -0.03008 0.34951 -1.94119 2.11451 56 3PX 0.89374 0.17115 -0.36413 0.33490 0.07057 57 3PY -0.64980 -0.01091 0.26630 -0.87788 0.54033 58 3PZ -0.67202 -0.07672 0.31520 -0.34333 -0.17274 59 4XX 0.03008 -0.26019 0.26319 0.16643 -0.14357 60 4YY -0.05148 0.08077 -0.18165 0.18396 -0.29603 61 4ZZ 0.04483 0.18991 -0.14448 0.09015 0.02485 62 4XY -0.03623 -0.10590 0.01056 -0.15149 -0.00916 63 4XZ 0.02907 -0.04053 -0.00402 -0.08164 0.22977 64 4YZ 0.07745 -0.23867 0.04643 -0.04702 0.02478 65 7 O 1S 0.00415 -0.00371 0.00927 0.04058 -0.04799 66 2S 0.02578 -0.00663 0.04916 0.59354 -0.58816 67 2PX -0.15433 -0.00047 -0.04821 -0.00233 0.00416 68 2PY -0.14004 -0.03832 0.00207 -0.14673 0.00908 69 2PZ 0.16757 -0.06133 0.08886 0.04753 0.02374 70 3S -0.08131 0.02891 -0.34802 -1.93986 2.11637 71 3PX 0.89355 -0.17098 0.36399 0.33536 0.07076 72 3PY 0.64966 -0.01038 0.26562 0.87771 -0.54042 73 3PZ -0.67193 0.07646 -0.31498 -0.34393 -0.17311 74 4XX 0.03012 0.26029 -0.26327 0.16580 -0.14370 75 4YY -0.05153 -0.08070 0.18160 0.18401 -0.29636 76 4ZZ 0.04482 -0.18982 0.14426 0.09047 0.02491 77 4XY 0.03623 -0.10578 0.01040 0.15160 0.00925 78 4XZ 0.02906 0.04041 0.00409 -0.08165 0.22985 79 4YZ -0.07749 -0.23865 0.04638 0.04718 -0.02487 80 8 C 1S 0.02933 -0.01383 0.03128 -0.01083 0.01275 81 2S 0.34053 -0.17141 0.39394 -0.13458 0.14554 82 2PX 0.06269 -0.00331 0.01360 -0.00122 -0.05961 83 2PY -0.00888 0.01620 0.02863 -0.06717 0.04616 84 2PZ -0.01441 -0.08034 -0.02487 0.02398 0.07941 85 3S -1.52510 -0.04047 -2.13496 0.56125 -0.49963 86 3PX 0.33997 0.52539 0.51601 -0.03123 0.18446 87 3PY -0.44485 0.04220 0.31568 0.34587 0.00028 88 3PZ -0.20572 0.32636 -0.07615 0.02787 -0.27857 89 4XX -0.11333 -0.01160 0.02937 -0.00050 -0.07463 90 4YY 0.00908 -0.01791 -0.01859 -0.03717 0.19560 91 4ZZ 0.14079 0.01810 -0.00701 0.02334 -0.11006 92 4XY 0.23735 0.01245 0.01332 -0.14291 -0.13300 93 4XZ -0.04405 0.03690 0.03736 0.11654 0.20815 94 4YZ 0.02304 -0.05938 -0.10140 0.19864 0.05968 95 9 C 1S -0.05599 0.00154 -0.03657 0.02159 -0.01403 96 2S -0.71908 -0.05892 -0.54485 0.14633 -0.12198 97 2PX 0.06381 -0.06383 0.03482 -0.07052 0.00265 98 2PY -0.01488 0.02049 -0.01498 0.02111 0.09570 99 2PZ 0.08748 0.10276 0.06341 0.00039 -0.03772 100 3S 2.36868 1.38162 3.02961 -0.58707 0.45457 101 3PX -0.06901 0.14281 -0.02338 -0.08773 0.07140 102 3PY 0.03152 -1.03929 -0.96429 -0.45592 -0.74365 103 3PZ -0.79582 0.09268 -0.02288 0.20473 -0.02673 104 4XX 0.09345 -0.13594 -0.09538 0.02990 0.01182 105 4YY -0.07413 0.01160 -0.06448 -0.09210 0.01306 106 4ZZ -0.07259 0.14063 0.16984 0.09678 -0.03433 107 4XY -0.16168 -0.11951 -0.11201 -0.02551 0.08307 108 4XZ 0.06436 0.16390 0.22884 0.04363 0.05371 109 4YZ -0.11098 -0.04826 0.01791 0.06242 -0.16047 110 10 C 1S -0.00059 0.02157 0.02048 0.00957 -0.00547 111 2S 0.04567 0.48626 0.38954 0.08328 -0.06775 112 2PX -0.03385 0.00534 -0.01786 -0.04103 -0.06339 113 2PY -0.00402 -0.02636 -0.01001 -0.02514 -0.09806 114 2PZ -0.00597 -0.11271 -0.08273 -0.04945 0.11186 115 3S -0.09935 -2.71939 -2.47078 -0.21890 0.02510 116 3PX 0.00489 -0.85570 -0.57619 0.06384 -0.08432 117 3PY 0.06260 1.27704 0.54116 0.09842 0.34421 118 3PZ 0.21747 1.93150 1.67444 0.14629 0.17754 119 4XX 0.01880 0.01238 0.10234 0.12539 0.09063 120 4YY 0.03277 0.00941 0.01713 0.06426 -0.12713 121 4ZZ -0.05563 -0.05231 -0.12330 -0.18992 0.04830 122 4XY -0.03340 0.07325 0.08492 -0.01836 -0.08642 123 4XZ -0.10112 -0.14825 -0.17441 -0.11093 -0.20239 124 4YZ 0.02189 -0.03336 -0.02889 -0.09162 -0.02978 125 11 C 1S -0.00059 -0.02157 -0.02049 0.00959 -0.00545 126 2S 0.04569 -0.48617 -0.38967 0.08361 -0.06787 127 2PX -0.03388 -0.00538 0.01790 -0.04107 -0.06326 128 2PY 0.00406 -0.02631 -0.01001 0.02511 0.09804 129 2PZ -0.00598 0.11260 0.08281 -0.04942 0.11193 130 3S -0.09935 2.71944 2.47101 -0.22039 0.02327 131 3PX 0.00495 0.85628 0.57635 0.06399 -0.08514 132 3PY -0.06244 1.27590 0.54034 -0.09903 -0.34400 133 3PZ 0.21754 -1.93207 -1.67477 0.14636 0.17934 134 4XX 0.01888 -0.01222 -0.10242 0.12528 0.09069 135 4YY 0.03274 -0.00943 -0.01724 0.06430 -0.12720 136 4ZZ -0.05569 0.05216 0.12350 -0.18985 0.04830 137 4XY 0.03337 0.07330 0.08503 0.01830 0.08640 138 4XZ -0.10123 0.14806 0.17443 -0.11086 -0.20234 139 4YZ -0.02188 -0.03323 -0.02894 0.09145 0.02994 140 12 C 1S -0.05600 -0.00151 0.03653 0.02161 -0.01409 141 2S -0.71922 0.05929 0.54450 0.14649 -0.12290 142 2PX 0.06377 0.06375 -0.03473 -0.07057 0.00252 143 2PY 0.01493 0.02042 -0.01499 -0.02114 -0.09600 144 2PZ 0.08751 -0.10284 -0.06338 0.00043 -0.03741 145 3S 2.36899 -1.38300 -3.02842 -0.58793 0.45619 146 3PX -0.06919 -0.14315 0.02327 -0.08771 0.07099 147 3PY -0.03207 -1.03926 -0.96465 0.45606 0.74503 148 3PZ -0.79593 -0.09195 0.02292 0.20490 -0.02597 149 4XX 0.09348 0.13595 0.09537 0.02993 0.01169 150 4YY -0.07418 -0.01166 0.06461 -0.09211 0.01321 151 4ZZ -0.07260 -0.14054 -0.17000 0.09676 -0.03443 152 4XY 0.16176 -0.11945 -0.11207 0.02547 -0.08324 153 4XZ 0.06438 -0.16374 -0.22877 0.04355 0.05371 154 4YZ 0.11101 -0.04829 0.01792 -0.06218 0.16052 155 13 C 1S 0.02930 0.01380 -0.03126 -0.01089 0.01255 156 2S 0.34022 0.17117 -0.39356 -0.13527 0.14293 157 2PX 0.06271 0.00326 -0.01361 -0.00118 -0.05924 158 2PY 0.00889 0.01626 0.02861 0.06722 -0.04604 159 2PZ -0.01442 0.08034 0.02480 0.02396 0.07937 160 3S -1.52400 0.04151 2.13369 0.56387 -0.49162 161 3PX 0.34010 -0.52549 -0.51576 -0.03174 0.18326 162 3PY 0.44498 0.04178 0.31623 -0.34546 0.00131 163 3PZ -0.20588 -0.32621 0.07596 0.02795 -0.27888 164 4XX -0.11340 0.01154 -0.02940 -0.00052 -0.07451 165 4YY 0.00911 0.01779 0.01854 -0.03735 0.19556 166 4ZZ 0.14079 -0.01795 0.00713 0.02352 -0.11025 167 4XY -0.23731 0.01243 0.01311 0.14297 0.13332 168 4XZ -0.04395 -0.03691 -0.03750 0.11649 0.20829 169 4YZ -0.02294 -0.05950 -0.10123 -0.19870 -0.05994 170 14 H 1S 0.06025 -0.18501 0.02850 -0.06298 0.06105 171 2S 0.16024 -0.21089 0.02975 -0.07900 0.02392 172 15 H 1S -0.29106 0.08867 -0.05421 0.24710 0.06019 173 2S -0.27497 0.25824 0.03596 0.25992 0.32710 174 16 H 1S -0.29114 -0.08846 0.05393 0.24717 0.06037 175 2S -0.27511 -0.25807 -0.03626 0.26000 0.32747 176 17 H 1S 0.14518 -0.03883 -0.18411 -0.00324 0.05779 177 2S 0.06335 -0.12575 -0.15285 -0.12032 -0.08483 178 18 H 1S -0.06976 0.32716 0.15593 0.06304 -0.20937 179 2S -0.06484 0.66223 0.41849 -0.04245 -0.09395 180 19 H 1S -0.06977 -0.32705 -0.15601 0.06302 -0.20921 181 2S -0.06482 -0.66222 -0.41846 -0.04249 -0.09351 182 20 H 1S 0.27295 0.11823 -0.34739 0.22614 0.09215 183 2S 0.37695 -0.01195 -0.64743 0.30328 0.03839 184 21 H 1S 0.27291 -0.11811 0.34714 0.22648 0.09180 185 2S 0.37680 0.01213 0.64694 0.30355 0.03765 186 22 H 1S 0.06017 0.18493 -0.02841 -0.06313 0.06043 187 2S 0.16015 0.21076 -0.02964 -0.07908 0.02381 188 23 H 1S 0.14525 0.03875 0.18413 -0.00297 0.05856 189 2S 0.06348 0.12565 0.15319 -0.12006 -0.08414 131 132 133 134 135 V V V V V Eigenvalues -- 1.74688 1.75978 1.79222 1.85797 1.87084 1 1 C 1S 0.00001 0.01561 -0.03392 0.00001 -0.01128 2 2S 0.00011 0.25354 -0.49544 0.00014 -0.05491 3 2PX 0.00000 -0.02390 -0.06420 0.00003 -0.05199 4 2PY -0.04446 0.00007 -0.00004 -0.01421 -0.00006 5 2PZ 0.00004 0.03614 0.02642 0.00000 -0.00659 6 3S -0.00052 -1.19715 1.45652 -0.00039 0.12006 7 3PX -0.00019 -0.39415 0.40082 -0.00011 -0.05737 8 3PY -0.05376 0.00004 -0.00011 -0.01816 -0.00022 9 3PZ -0.00028 -0.03187 -0.66811 0.00016 -0.36464 10 4XX 0.00002 0.01821 0.27122 -0.00015 0.31737 11 4YY -0.00001 -0.10117 -0.13618 0.00014 -0.36015 12 4ZZ -0.00003 0.06948 -0.12669 -0.00001 0.06372 13 4XY 0.02582 -0.00007 -0.00004 0.00472 -0.00015 14 4XZ -0.00006 0.03459 -0.14737 0.00003 0.01393 15 4YZ 0.01355 -0.00001 0.00000 0.03400 0.00006 16 2 C 1S -0.03855 0.00802 0.00716 0.00380 0.01154 17 2S -0.55617 0.11332 0.08797 -0.02325 0.31126 18 2PX -0.15491 0.00048 -0.10890 -0.03032 -0.05036 19 2PY -0.04916 -0.05789 -0.01452 -0.00058 0.03011 20 2PZ 0.05753 0.03550 -0.01155 0.02126 0.14150 21 3S 1.88123 -0.22147 0.24331 -0.10225 -0.43592 22 3PX 1.14429 0.09354 -0.03544 0.33241 0.02916 23 3PY -0.39703 0.13702 0.36977 -0.07294 -0.07510 24 3PZ -0.78151 -0.27965 -0.07472 -0.45494 -0.11305 25 4XX -0.01419 -0.04507 -0.14423 -0.00163 -0.14886 26 4YY 0.00747 0.00739 0.06352 0.00626 0.10886 27 4ZZ -0.01675 0.04896 0.06608 0.00307 -0.00825 28 4XY 0.03388 -0.02088 -0.21706 0.02320 -0.11796 29 4XZ 0.01685 -0.00109 -0.15240 0.01279 0.13643 30 4YZ 0.13581 -0.00453 0.00247 0.03478 0.18393 31 3 C 1S 0.03853 0.00791 0.00717 -0.00383 0.01154 32 2S 0.55578 0.11182 0.08809 0.02292 0.31134 33 2PX 0.15481 0.00005 -0.10883 0.03039 -0.05039 34 2PY -0.04914 0.05799 0.01445 -0.00057 -0.03050 35 2PZ -0.05752 0.03566 -0.01155 -0.02135 0.14152 36 3S -1.88008 -0.21635 0.24278 0.10267 -0.43704 37 3PX -1.14425 0.09675 -0.03581 -0.33245 0.02849 38 3PY -0.39746 -0.13584 -0.36984 -0.07285 0.07356 39 3PZ 0.78117 -0.28172 -0.07433 0.45499 -0.11360 40 4XX 0.01403 -0.04507 -0.14410 0.00175 -0.14894 41 4YY -0.00742 0.00740 0.06352 -0.00636 0.10874 42 4ZZ 0.01683 0.04889 0.06597 -0.00308 -0.00805 43 4XY 0.03422 0.02075 0.21701 0.02313 0.11749 44 4XZ -0.01712 -0.00106 -0.15243 -0.01289 0.13621 45 4YZ 0.13606 0.00416 -0.00233 0.03494 -0.18370 46 4 H 1S 0.00004 0.03138 -0.22510 0.00012 -0.27423 47 2S -0.00010 0.02032 -0.23224 0.00004 -0.06034 48 5 H 1S 0.00013 0.08496 0.03403 0.00002 0.02178 49 2S 0.00016 0.15227 0.08446 -0.00002 0.12597 50 6 O 1S 0.01117 -0.02495 0.02562 0.00808 -0.00431 51 2S 0.20890 -0.36564 0.30809 0.10254 -0.00567 52 2PX 0.00669 -0.02731 -0.04508 -0.00524 -0.02902 53 2PY -0.02176 -0.02690 -0.05010 -0.00546 0.03767 54 2PZ -0.01769 -0.01428 -0.04657 -0.00650 -0.04549 55 3S -0.73887 1.22349 -1.17091 -0.46653 0.14093 56 3PX -0.07007 0.01756 -0.01329 -0.09009 0.00332 57 3PY -0.01181 0.38178 -0.16761 -0.03766 0.01414 58 3PZ 0.10689 0.05530 0.26264 0.08070 0.13688 59 4XX 0.02148 -0.07624 0.07610 0.00472 -0.12432 60 4YY 0.09777 -0.13765 0.23735 0.04827 -0.00315 61 4ZZ 0.01845 -0.03016 -0.11713 0.01199 0.13901 62 4XY 0.04192 0.04051 0.16061 -0.00214 0.08514 63 4XZ -0.01879 0.11763 -0.15214 -0.01496 0.07307 64 4YZ -0.04695 0.02205 0.05541 -0.01839 0.08374 65 7 O 1S -0.01117 -0.02493 0.02561 -0.00808 -0.00435 66 2S -0.20910 -0.36500 0.30800 -0.10271 -0.00583 67 2PX -0.00675 -0.02728 -0.04508 0.00523 -0.02904 68 2PY -0.02169 0.02692 0.05004 -0.00545 -0.03810 69 2PZ 0.01764 -0.01434 -0.04658 0.00654 -0.04530 70 3S 0.73921 1.22135 -1.17046 0.46695 0.14186 71 3PX 0.06988 0.01728 -0.01332 0.09010 0.00328 72 3PY -0.01212 -0.38173 0.16760 -0.03775 -0.01363 73 3PZ -0.10650 0.05563 0.26266 -0.08080 0.13645 74 4XX -0.02147 -0.07611 0.07625 -0.00468 -0.12408 75 4YY -0.09777 -0.13744 0.23717 -0.04837 -0.00411 76 4ZZ -0.01855 -0.03012 -0.11719 -0.01203 0.13947 77 4XY 0.04185 -0.04063 -0.16055 -0.00204 -0.08455 78 4XZ 0.01872 0.11755 -0.15216 0.01495 0.07277 79 4YZ -0.04703 -0.02192 -0.05548 -0.01835 -0.08378 80 8 C 1S 0.11684 0.00433 0.00951 0.01410 -0.01518 81 2S 1.49961 0.23416 0.15315 -0.09649 -0.08466 82 2PX -0.18767 0.05709 -0.02575 -0.01536 0.03128 83 2PY 0.04694 -0.24768 -0.02936 0.01919 -0.01978 84 2PZ 0.03902 -0.05330 0.02548 -0.13115 0.00293 85 3S -4.81029 -0.53955 -0.55396 0.18680 0.43820 86 3PX 0.56753 0.09715 0.19419 0.71013 0.01610 87 3PY 0.93650 0.26600 0.12930 -0.18630 0.18118 88 3PZ -0.05112 -0.07227 -0.26657 1.21685 0.09549 89 4XX -0.06476 0.10238 -0.01087 0.15430 0.13311 90 4YY -0.03018 -0.29900 0.10345 -0.04363 -0.12667 91 4ZZ 0.15007 0.17244 -0.09492 -0.09027 0.02232 92 4XY 0.12586 -0.23935 -0.20352 -0.07314 0.09513 93 4XZ -0.12860 -0.01781 0.20938 -0.25942 0.14035 94 4YZ -0.01786 0.27414 0.09715 -0.24777 0.00531 95 9 C 1S 0.02762 -0.00164 -0.00855 0.00401 0.00634 96 2S 0.50688 -0.31217 -0.28794 -0.12700 0.07778 97 2PX 0.02843 -0.12846 0.01923 0.03717 0.05610 98 2PY -0.13566 0.11001 0.10716 0.05723 -0.05505 99 2PZ -0.13680 0.19079 0.03789 0.05335 0.03722 100 3S -0.90867 0.57892 0.84750 -0.51251 -0.12424 101 3PX 0.59693 0.20952 0.13627 -0.30382 -0.29136 102 3PY 0.60243 -0.50098 -1.03556 0.60073 -0.09705 103 3PZ -0.75443 -0.27138 0.06178 -0.55132 0.11893 104 4XX 0.08686 -0.01762 0.03351 -0.31127 0.15384 105 4YY 0.02224 0.01363 0.03353 0.12864 -0.11030 106 4ZZ -0.06480 0.02229 -0.02829 0.18699 0.02755 107 4XY -0.10288 -0.19837 -0.01994 0.11438 0.17327 108 4XZ 0.03258 -0.10299 0.05325 -0.12160 0.16765 109 4YZ 0.05041 0.17136 -0.10757 0.39382 0.14887 110 10 C 1S -0.01712 -0.00407 0.00506 -0.01770 0.01322 111 2S -0.11602 -0.13901 0.03847 -0.01745 0.13354 112 2PX -0.01682 0.00716 -0.06266 0.04293 0.03976 113 2PY -0.02490 0.09393 -0.10503 -0.10319 -0.00108 114 2PZ -0.05635 0.04241 0.09036 -0.05773 -0.08594 115 3S 1.48080 0.04588 -0.30020 1.31343 -0.41003 116 3PX 0.20201 -0.11750 -0.17563 0.30562 0.03009 117 3PY 0.12520 -0.01393 0.40565 -0.53393 -0.15331 118 3PZ -0.93809 0.13601 0.47305 -0.65219 0.07482 119 4XX 0.06235 -0.10235 0.04166 -0.07348 0.26305 120 4YY 0.01086 0.14257 -0.04172 0.13174 -0.03424 121 4ZZ -0.05555 -0.03620 0.03457 -0.02410 -0.16889 122 4XY 0.04595 -0.02456 -0.16095 -0.02944 0.04705 123 4XZ -0.01710 -0.00691 -0.18040 0.11436 0.19634 124 4YZ -0.00302 0.15730 0.05030 -0.03164 -0.03499 125 11 C 1S 0.01711 -0.00412 0.00507 0.01770 0.01322 126 2S 0.11567 -0.13948 0.03865 0.01742 0.13346 127 2PX 0.01697 0.00713 -0.06267 -0.04296 0.03980 128 2PY -0.02535 -0.09385 0.10508 -0.10319 0.00087 129 2PZ 0.05627 0.04229 0.09034 0.05777 -0.08592 130 3S -1.48053 0.05042 -0.30153 -1.31323 -0.41085 131 3PX -0.20218 -0.11716 -0.17580 -0.30578 0.02972 132 3PY 0.12648 0.01370 -0.40539 -0.53341 0.15347 133 3PZ 0.93786 0.13349 0.47373 0.65219 0.07537 134 4XX -0.06298 -0.10213 0.04171 0.07332 0.26301 135 4YY -0.01025 0.14246 -0.04187 -0.13176 -0.03427 136 4ZZ 0.05549 -0.03626 0.03463 0.02423 -0.16880 137 4XY 0.04581 0.02454 0.16087 -0.02961 -0.04696 138 4XZ 0.01745 -0.00700 -0.18052 -0.11430 0.19645 139 4YZ -0.00343 -0.15735 -0.05021 -0.03155 0.03477 140 12 C 1S -0.02759 -0.00157 -0.00856 -0.00401 0.00632 141 2S -0.50728 -0.31074 -0.28811 0.12717 0.07760 142 2PX -0.02882 -0.12847 0.01920 -0.03718 0.05603 143 2PY -0.13571 -0.10954 -0.10714 0.05723 0.05494 144 2PZ 0.13736 0.19047 0.03792 -0.05343 0.03716 145 3S 0.90855 0.57626 0.84818 0.51198 -0.12344 146 3PX -0.59642 0.21148 0.13631 0.30401 -0.29114 147 3PY 0.60251 0.49922 1.03586 0.60040 0.09789 148 3PZ 0.75381 -0.27365 0.06201 0.55120 0.11966 149 4XX -0.08711 -0.01724 0.03363 0.31121 0.15397 150 4YY -0.02209 0.01346 0.03349 -0.12832 -0.11022 151 4ZZ 0.06492 0.02218 -0.02839 -0.18730 0.02735 152 4XY -0.10228 0.19864 0.02002 0.11434 -0.17319 153 4XZ -0.03302 -0.10307 0.05328 0.12158 0.16767 154 4YZ 0.04970 -0.17142 0.10767 0.39380 -0.14867 155 13 C 1S -0.11687 0.00463 0.00948 -0.01410 -0.01521 156 2S -1.49955 0.23805 0.15278 0.09634 -0.08505 157 2PX 0.18799 0.05667 -0.02567 0.01536 0.03142 158 2PY 0.04756 0.24752 0.02942 0.01916 0.01977 159 2PZ -0.03927 -0.05330 0.02550 0.13113 0.00296 160 3S 4.81055 -0.55210 -0.55272 -0.18655 0.43915 161 3PX -0.56790 0.09837 0.19363 -0.71035 0.01494 162 3PY 0.93590 -0.26840 -0.12942 -0.18663 -0.18105 163 3PZ 0.05086 -0.07259 -0.26698 -1.21669 0.09462 164 4XX 0.06519 0.10221 -0.01087 -0.15440 0.13300 165 4YY 0.02899 -0.29939 0.10333 0.04350 -0.12664 166 4ZZ -0.14941 0.17312 -0.09482 0.09049 0.02240 167 4XY 0.12631 0.23890 0.20367 -0.07303 -0.09529 168 4XZ 0.12807 -0.01833 0.20938 0.25922 0.14048 169 4YZ -0.01856 -0.27387 -0.09742 -0.24767 -0.00542 170 14 H 1S 0.40030 0.02191 0.03406 -0.16967 -0.21888 171 2S 0.15295 0.02399 0.01207 -0.34450 -0.01598 172 15 H 1S -0.07136 0.01559 0.13114 -0.16119 0.12827 173 2S -0.11415 0.14262 0.29867 -0.17111 0.05949 174 16 H 1S 0.07128 0.01544 0.13120 0.16105 0.12825 175 2S 0.11388 0.14238 0.29869 0.17100 0.05976 176 17 H 1S -0.40389 0.03291 0.01250 -0.32230 -0.07171 177 2S -0.36232 0.01756 -0.01079 -0.39740 -0.00927 178 18 H 1S -0.04275 -0.12958 -0.27883 -0.15674 0.20270 179 2S -0.15361 -0.03007 -0.18360 -0.22002 0.02938 180 19 H 1S 0.04282 -0.12964 -0.27883 0.15676 0.20284 181 2S 0.15373 -0.03039 -0.18357 0.22009 0.02950 182 20 H 1S 0.25680 -0.02485 -0.12261 0.04769 0.19744 183 2S 0.50207 -0.15914 -0.11307 0.14889 -0.00208 184 21 H 1S -0.25711 -0.02416 -0.12273 -0.04783 0.19801 185 2S -0.50269 -0.15782 -0.11326 -0.14896 -0.00181 186 22 H 1S -0.40035 0.02303 0.03404 0.16978 -0.21875 187 2S -0.15285 0.02449 0.01219 0.34454 -0.01563 188 23 H 1S 0.40381 0.03192 0.01272 0.32232 -0.07134 189 2S 0.36231 0.01674 -0.01049 0.39740 -0.00889 136 137 138 139 140 V V V V V Eigenvalues -- 1.89386 1.89861 1.94413 1.96131 1.96316 1 1 C 1S 0.00001 -0.00264 0.00999 0.00000 -0.01284 2 2S -0.00014 0.03885 0.06275 0.00000 -0.03926 3 2PX 0.00005 -0.02465 -0.01164 -0.00002 0.06455 4 2PY 0.09372 0.00037 -0.00005 0.08857 0.00014 5 2PZ -0.00008 0.01377 0.01102 -0.00006 0.09068 6 3S 0.00045 -0.16790 -0.44671 -0.00005 0.36567 7 3PX -0.00048 0.06015 -0.28141 -0.00043 0.37896 8 3PY 0.20590 0.00077 -0.00003 -0.06805 -0.00003 9 3PZ -0.00010 -0.11175 -0.10789 -0.00088 0.89896 10 4XX -0.00063 0.25385 -0.15226 -0.00002 -0.17845 11 4YY 0.00068 -0.26715 0.14217 0.00015 -0.08552 12 4ZZ -0.00005 0.01500 -0.00075 -0.00018 0.29402 13 4XY 0.06645 0.00019 0.00006 -0.18847 -0.00024 14 4XZ 0.00048 -0.10321 0.10360 0.00036 -0.29837 15 4YZ -0.03534 -0.00015 -0.00001 0.06407 0.00008 16 2 C 1S -0.00195 0.00904 -0.00043 0.01890 -0.00033 17 2S -0.06727 -0.02368 0.08864 0.27978 0.05785 18 2PX -0.02160 -0.09239 0.06293 0.10901 0.04400 19 2PY 0.21524 -0.01296 0.01748 0.00057 -0.14030 20 2PZ -0.00060 0.11508 -0.06968 0.02107 0.00769 21 3S -0.34216 0.08468 -0.25396 -0.78326 0.00264 22 3PX -0.11904 0.01292 0.01111 -0.28530 -0.02483 23 3PY 0.57884 0.03233 0.00646 -0.25648 0.18654 24 3PZ -0.38969 0.08018 -0.28898 -0.08747 0.06538 25 4XX -0.01561 0.02780 -0.10352 -0.01015 0.03519 26 4YY -0.05891 0.03347 0.07658 -0.02766 -0.23809 27 4ZZ 0.08216 -0.03748 -0.01123 -0.00561 0.24236 28 4XY 0.24211 -0.13904 0.06215 -0.11334 -0.13621 29 4XZ -0.11546 0.08047 -0.17372 -0.03554 -0.04629 30 4YZ -0.10835 0.32003 -0.29378 -0.03502 0.12028 31 3 C 1S 0.00191 0.00905 -0.00040 -0.01891 -0.00036 32 2S 0.06812 -0.02325 0.08900 -0.27979 0.05755 33 2PX 0.02222 -0.09223 0.06303 -0.10909 0.04382 34 2PY 0.21501 0.01460 -0.01759 0.00028 0.14036 35 2PZ -0.00002 0.11507 -0.06965 -0.02122 0.00766 36 3S 0.34036 0.08774 -0.25533 0.78343 0.00340 37 3PX 0.11884 0.01358 0.01093 0.28555 -0.02410 38 3PY 0.57940 -0.02782 -0.00647 -0.25644 -0.18698 39 3PZ 0.38860 0.08310 -0.28900 0.08704 0.06537 40 4XX 0.01501 0.02787 -0.10349 0.00987 0.03514 41 4YY 0.05900 0.03389 0.07657 0.02818 -0.23800 42 4ZZ -0.08195 -0.03802 -0.01127 0.00526 0.24239 43 4XY 0.24124 0.14082 -0.06214 -0.11386 0.13606 44 4XZ 0.11502 0.08132 -0.17375 0.03557 -0.04627 45 4YZ -0.10622 -0.32089 0.29387 -0.03422 -0.12034 46 4 H 1S -0.00009 -0.06208 0.01144 -0.00039 0.37832 47 2S -0.00026 0.03660 -0.07670 -0.00028 0.20245 48 5 H 1S 0.00020 -0.00792 0.10147 0.00042 -0.54686 49 2S -0.00016 0.08942 0.07073 0.00024 -0.25211 50 6 O 1S -0.01321 0.00770 -0.01626 0.01391 0.01132 51 2S 0.01160 0.00635 -0.19162 -0.01393 -0.00651 52 2PX 0.03060 -0.01856 -0.01153 0.07731 -0.05644 53 2PY 0.18859 -0.00318 -0.01989 -0.12017 -0.02890 54 2PZ 0.06668 0.03456 -0.05023 -0.06770 0.19159 55 3S 0.17829 -0.11906 0.70812 -0.23241 -0.20636 56 3PX -0.12917 -0.18186 0.17125 -0.19959 -0.04765 57 3PY -0.24993 0.00720 0.20171 0.15558 -0.02113 58 3PZ -0.13375 0.05642 0.06211 0.13233 -0.42175 59 4XX 0.14434 -0.04538 -0.00546 -0.04872 0.08407 60 4YY -0.43042 0.00162 -0.05017 0.20220 -0.01648 61 4ZZ 0.21842 0.07963 -0.07618 -0.09331 -0.03997 62 4XY -0.32705 0.04661 0.00939 0.02976 -0.05337 63 4XZ -0.18682 0.00778 0.01116 0.04245 0.07523 64 4YZ 0.00782 -0.00846 0.06325 0.00134 -0.37976 65 7 O 1S 0.01313 0.00779 -0.01625 -0.01395 0.01130 66 2S -0.01183 0.00626 -0.19157 0.01412 -0.00629 67 2PX -0.03053 -0.01878 -0.01147 -0.07715 -0.05665 68 2PY 0.18848 0.00457 0.01992 -0.12027 0.02866 69 2PZ -0.06712 0.03410 -0.05027 0.06722 0.19168 70 3S -0.17646 -0.12023 0.70782 0.23278 -0.20651 71 3PX 0.13067 -0.18084 0.17100 0.19990 -0.04724 72 3PY -0.25003 -0.00907 -0.20175 0.15551 0.02150 73 3PZ 0.13380 0.05733 0.06224 -0.13148 -0.42182 74 4XX -0.14427 -0.04652 -0.00538 0.04861 0.08420 75 4YY 0.43038 0.00481 -0.05013 -0.20211 -0.01674 76 4ZZ -0.21880 0.07804 -0.07625 0.09327 -0.03987 77 4XY -0.32687 -0.04910 -0.00932 0.02965 0.05328 78 4XZ 0.18689 0.00920 0.01109 -0.04244 0.07524 79 4YZ 0.00737 0.00851 -0.06324 0.00067 0.37971 80 8 C 1S 0.00274 0.02389 0.02059 -0.00048 -0.00895 81 2S -0.04820 -0.16072 -0.09711 0.02459 -0.04227 82 2PX 0.04445 0.03764 0.00137 0.02425 0.00039 83 2PY 0.02865 0.10558 0.08803 0.11238 0.03866 84 2PZ -0.01596 0.00905 0.00751 0.02547 0.02968 85 3S -0.04158 -0.15597 -0.25072 -0.14482 0.21371 86 3PX -0.31751 -0.04948 0.27384 -0.24358 0.00446 87 3PY -0.04516 -0.28981 -0.12825 -0.58880 -0.00671 88 3PZ -0.16358 0.12616 0.10552 -0.25000 0.03802 89 4XX -0.01741 -0.18423 -0.13971 -0.01152 0.01553 90 4YY -0.02230 0.29136 0.29835 -0.02027 0.00638 91 4ZZ 0.04972 -0.09677 -0.13210 0.05057 -0.02362 92 4XY 0.13270 0.06405 0.10141 0.23498 0.08991 93 4XZ -0.07526 -0.17996 0.04156 -0.11257 0.11812 94 4YZ -0.00199 0.14273 0.21556 -0.17690 -0.00948 95 9 C 1S -0.00690 0.00065 -0.00364 -0.03407 0.00096 96 2S -0.12280 -0.05130 -0.03536 -0.51744 0.26496 97 2PX -0.02186 -0.00860 0.01690 0.02768 0.01679 98 2PY 0.07400 -0.02245 -0.07939 0.13160 -0.09185 99 2PZ -0.01172 -0.03469 0.09702 0.04051 0.05924 100 3S 0.37482 -0.19221 0.29405 1.65288 -0.42320 101 3PX 0.07896 0.02893 -0.11744 -0.03666 -0.05215 102 3PY -0.10835 0.38687 -0.24237 0.20748 0.16735 103 3PZ 0.15788 -0.22981 -0.29306 -0.07706 -0.09693 104 4XX 0.01946 -0.15302 0.04400 -0.08336 -0.01385 105 4YY 0.14070 -0.01387 -0.08355 0.40727 0.04866 106 4ZZ -0.14486 0.11967 0.10792 -0.26799 -0.00786 107 4XY -0.05814 -0.00377 0.18613 -0.09317 0.06542 108 4XZ -0.02610 -0.17943 0.06299 0.07090 0.10250 109 4YZ 0.01873 0.02801 0.23080 -0.09992 0.08672 110 10 C 1S -0.00161 -0.00994 0.00566 -0.00069 -0.00325 111 2S 0.05189 -0.28340 -0.13729 -0.03672 -0.01386 112 2PX 0.01318 0.01658 0.02068 0.00793 -0.03696 113 2PY 0.06248 0.08996 0.09753 0.19498 0.05781 114 2PZ -0.03517 0.03355 -0.00277 -0.02766 0.00981 115 3S -0.20130 0.52757 0.03999 0.06049 0.21605 116 3PX -0.09143 0.09299 -0.01410 -0.20058 0.02435 117 3PY -0.13236 -0.10948 -0.09046 -0.47233 -0.01653 118 3PZ 0.14935 -0.28763 0.10534 0.43161 -0.00094 119 4XX -0.04417 -0.21442 0.06220 -0.09615 -0.03110 120 4YY 0.00460 0.18709 0.21758 -0.04610 0.08738 121 4ZZ 0.05686 -0.04990 -0.26814 0.16823 -0.06749 122 4XY -0.04550 0.09915 0.00861 -0.04582 -0.10056 123 4XZ 0.04361 -0.11136 0.00041 -0.01505 -0.01818 124 4YZ 0.05773 -0.08699 0.07429 0.17601 0.17993 125 11 C 1S 0.00171 -0.00993 0.00566 0.00070 -0.00325 126 2S -0.04960 -0.28381 -0.13721 0.03654 -0.01393 127 2PX -0.01322 0.01643 0.02072 -0.00778 -0.03704 128 2PY 0.06317 -0.08948 -0.09779 0.19498 -0.05743 129 2PZ 0.03476 0.03386 -0.00286 0.02757 0.00998 130 3S 0.19659 0.52929 0.03983 -0.06079 0.21632 131 3PX 0.09067 0.09386 -0.01459 0.20030 0.02507 132 3PY -0.13313 0.10842 0.09102 -0.47247 0.01590 133 3PZ -0.14677 -0.28903 0.10618 -0.43130 -0.00225 134 4XX 0.04631 -0.21408 0.06208 0.09622 -0.03090 135 4YY -0.00590 0.18716 0.21752 0.04636 0.08725 136 4ZZ -0.05700 -0.05043 -0.26791 -0.16853 -0.06760 137 4XY -0.04485 -0.09943 -0.00843 -0.04601 0.10045 138 4XZ -0.04243 -0.11162 0.00046 0.01524 -0.01825 139 4YZ 0.05708 0.08734 -0.07473 0.17610 -0.17973 140 12 C 1S 0.00690 0.00070 -0.00369 0.03407 0.00102 141 2S 0.12315 -0.05031 -0.03616 0.51703 0.26596 142 2PX 0.02203 -0.00842 0.01687 -0.02772 0.01685 143 2PY 0.07392 0.02300 0.07921 0.13153 0.09215 144 2PZ 0.01209 -0.03465 0.09707 -0.04057 0.05907 145 3S -0.37298 -0.19527 0.29659 -1.65196 -0.42661 146 3PX -0.07967 0.02826 -0.11702 0.03701 -0.05256 147 3PY -0.10475 -0.38785 0.24217 0.20808 -0.16725 148 3PZ -0.15616 -0.23082 -0.29334 0.07697 -0.09663 149 4XX -0.01800 -0.15308 0.04389 0.08348 -0.01378 150 4YY -0.14080 -0.01502 -0.08309 -0.40752 0.04784 151 4ZZ 0.14403 0.12075 0.10765 0.26815 -0.00723 152 4XY -0.05859 0.00329 -0.18585 -0.09334 -0.06570 153 4XZ 0.02779 -0.17924 0.06298 -0.07112 0.10244 154 4YZ 0.01873 -0.02776 -0.23071 -0.09963 -0.08691 155 13 C 1S -0.00293 0.02388 0.02061 0.00054 -0.00897 156 2S 0.04927 -0.16032 -0.09719 -0.02465 -0.04224 157 2PX -0.04467 0.03729 0.00151 -0.02427 0.00025 158 2PY 0.02949 -0.10536 -0.08819 0.11231 -0.03842 159 2PZ 0.01588 0.00926 0.00752 -0.02562 0.02971 160 3S 0.04310 -0.15572 -0.25129 0.14400 0.21434 161 3PX 0.31814 -0.04717 0.27315 0.24375 0.00525 162 3PY -0.04761 0.28944 0.12906 -0.58847 0.00554 163 3PZ 0.16275 0.12708 0.10492 0.25031 0.03871 164 4XX 0.01900 -0.18410 -0.13975 0.01131 0.01555 165 4YY 0.02001 0.29140 0.29809 0.02055 0.00651 166 4ZZ -0.04903 -0.09701 -0.13176 -0.05059 -0.02380 167 4XY 0.13308 -0.06306 -0.10177 0.23522 -0.08929 168 4XZ 0.07689 -0.17937 0.04126 0.11212 0.11852 169 4YZ -0.00114 -0.14296 -0.21568 -0.17712 0.00919 170 14 H 1S 0.07000 0.14685 -0.02381 0.07556 -0.11029 171 2S 0.11786 0.00997 -0.08330 0.23728 0.00312 172 15 H 1S -0.13154 -0.03279 0.14825 -0.55414 -0.00250 173 2S 0.04644 -0.15000 0.05678 -0.11566 -0.02108 174 16 H 1S 0.13213 -0.03175 0.14752 0.55436 -0.00148 175 2S -0.04504 -0.15034 0.05664 0.11581 -0.02095 176 17 H 1S 0.06405 0.23241 0.24528 0.08377 -0.03513 177 2S 0.02706 0.02902 0.01322 -0.05775 -0.00049 178 18 H 1S 0.04338 0.07896 0.02842 0.20803 -0.13243 179 2S -0.01318 0.02463 -0.03728 -0.00008 0.01466 180 19 H 1S -0.04368 0.07858 0.02871 -0.20776 -0.13290 181 2S 0.01296 0.02465 -0.03717 -0.00001 0.01448 182 20 H 1S 0.30539 0.28988 -0.29172 -0.17571 0.05360 183 2S 0.18613 -0.11076 0.03189 -0.08576 -0.04389 184 21 H 1S -0.30723 0.28758 -0.29184 0.17494 0.05381 185 2S -0.18522 -0.11215 0.03174 0.08579 -0.04375 186 22 H 1S -0.07150 0.14637 -0.02359 -0.07519 -0.11056 187 2S -0.11800 0.00912 -0.08284 -0.23744 0.00254 188 23 H 1S -0.06577 0.23194 0.24540 -0.08338 -0.03532 189 2S -0.02734 0.02891 0.01322 0.05775 -0.00039 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01330 2.01547 2.02321 2.05934 1 1 C 1S 0.00008 -0.03823 -0.00003 -0.03364 -0.02126 2 2S 0.00025 -0.27178 -0.00037 -0.17429 0.06560 3 2PX -0.00019 0.05807 0.00002 0.05667 0.11800 4 2PY -0.28697 -0.00007 -0.18107 -0.00023 -0.00006 5 2PZ 0.00002 0.04156 0.00008 0.00998 -0.13652 6 3S -0.00229 1.25880 0.00132 1.07485 0.80072 7 3PX -0.00022 0.21472 0.00042 0.16479 -0.28727 8 3PY 0.17165 0.00009 0.08598 0.00015 -0.00001 9 3PZ 0.00031 -0.43446 -0.00044 0.27025 -0.56978 10 4XX 0.00003 0.11868 0.00021 -0.10825 0.06122 11 4YY 0.00033 -0.21886 -0.00020 -0.20215 0.03736 12 4ZZ -0.00034 0.09885 0.00001 0.36500 -0.07716 13 4XY 0.59553 0.00021 0.32224 0.00053 0.00012 14 4XZ -0.00019 -0.01961 -0.00020 0.07333 0.43879 15 4YZ -0.23718 -0.00001 -0.14642 -0.00011 0.00003 16 2 C 1S -0.00014 -0.00265 -0.00346 0.00577 0.00038 17 2S 0.11687 0.10704 0.20788 0.31650 0.13552 18 2PX -0.05761 -0.21833 -0.00481 -0.01763 0.01617 19 2PY -0.07301 0.00740 -0.01020 -0.11361 -0.21786 20 2PZ 0.01359 0.05402 0.08240 0.00547 -0.01450 21 3S 0.27138 0.48191 -0.85857 -0.15834 0.05205 22 3PX -0.32254 0.42372 0.55382 0.05645 -0.10804 23 3PY -0.12788 0.39752 0.39943 0.36125 0.22987 24 3PZ 0.56476 -0.13836 -0.93290 -0.26903 0.14264 25 4XX -0.09347 -0.12172 -0.06533 -0.10545 0.35836 26 4YY 0.08774 0.03121 0.03725 -0.12098 -0.43288 27 4ZZ 0.06291 0.13666 -0.03923 0.21687 0.13645 28 4XY -0.06763 0.09546 0.02853 0.01505 -0.02728 29 4XZ 0.14680 0.36671 -0.15770 -0.07409 -0.04098 30 4YZ 0.04010 -0.18674 0.08406 -0.15125 0.06887 31 3 C 1S 0.00016 -0.00264 0.00346 0.00582 0.00038 32 2S -0.11720 0.10768 -0.20779 0.31694 0.13547 33 2PX 0.05808 -0.21828 0.00431 -0.01749 0.01628 34 2PY -0.07316 -0.00749 -0.01022 0.11353 0.21783 35 2PZ -0.01367 0.05426 -0.08223 0.00549 -0.01455 36 3S -0.27260 0.47833 0.85953 -0.16091 0.05192 37 3PX 0.32187 0.42578 -0.55281 0.05676 -0.10836 38 3PY -0.12682 -0.39896 0.39892 -0.36184 -0.22984 39 3PZ -0.56443 -0.14166 0.93270 -0.26983 0.14236 40 4XX 0.09363 -0.12179 0.06511 -0.10536 0.35841 41 4YY -0.08745 0.03117 -0.03726 -0.12109 -0.43294 42 4ZZ -0.06346 0.13652 0.03963 0.21681 0.13641 43 4XY -0.06746 -0.09547 0.02849 -0.01493 0.02730 44 4XZ -0.14722 0.36624 0.15876 -0.07420 -0.04122 45 4YZ 0.03963 0.18672 0.08427 0.15148 -0.06874 46 4 H 1S 0.00048 -0.22399 -0.00010 -0.12531 -0.51843 47 2S 0.00024 -0.19393 -0.00017 0.00130 -0.20113 48 5 H 1S 0.00043 -0.13724 -0.00011 -0.42797 0.21795 49 2S 0.00008 0.04324 0.00005 -0.14226 0.01805 50 6 O 1S -0.02359 -0.00458 0.00010 -0.00241 0.02093 51 2S 0.03987 0.48824 0.33244 0.23289 0.15396 52 2PX -0.22164 0.13719 -0.07808 -0.06001 -0.18405 53 2PY 0.16811 0.09193 0.17445 0.04823 0.01806 54 2PZ 0.10035 -0.13876 -0.00960 0.03847 0.00359 55 3S 0.44473 -0.91812 -0.90216 -0.42477 -0.64710 56 3PX 0.39450 -0.10004 -0.04980 0.16822 0.32935 57 3PY -0.06704 -0.19124 -0.30026 -0.08401 -0.22326 58 3PZ -0.17549 0.18774 0.09294 -0.13721 0.14621 59 4XX -0.02057 0.00856 0.06581 0.02137 -0.03513 60 4YY -0.09008 0.17661 -0.00822 0.08698 0.05403 61 4ZZ 0.07297 -0.00051 0.09470 -0.03860 0.08642 62 4XY 0.25565 0.04626 0.05291 0.08054 0.16863 63 4XZ 0.08343 0.17413 0.04005 0.10006 -0.10894 64 4YZ -0.06830 -0.01518 -0.04339 -0.16710 0.14152 65 7 O 1S 0.02358 -0.00452 -0.00009 -0.00237 0.02092 66 2S -0.04141 0.48888 -0.33156 0.23277 0.15399 67 2PX 0.22157 0.13735 0.07843 -0.05968 -0.18389 68 2PY 0.16837 -0.09196 0.17428 -0.04784 -0.01803 69 2PZ -0.10020 -0.13896 0.00936 0.03831 0.00357 70 3S -0.44139 -0.92125 0.90035 -0.42563 -0.64710 71 3PX -0.39461 -0.10086 0.04945 0.16750 0.32906 72 3PY -0.06789 0.19175 -0.29980 0.08376 0.22322 73 3PZ 0.17531 0.18830 -0.09272 -0.13688 0.14617 74 4XX 0.02060 0.00880 -0.06582 0.02139 -0.03518 75 4YY 0.08960 0.17689 0.00856 0.08726 0.05405 76 4ZZ -0.07307 -0.00057 -0.09460 -0.03885 0.08644 77 4XY 0.25596 -0.04597 0.05297 -0.08022 -0.16849 78 4XZ -0.08377 0.17399 -0.03971 0.09994 -0.10889 79 4YZ -0.06845 0.01522 -0.04330 0.16705 -0.14151 80 8 C 1S -0.00112 0.00133 -0.01905 0.01319 -0.00751 81 2S -0.28277 -0.11435 0.29319 -0.03762 -0.18260 82 2PX 0.10858 -0.05595 -0.18741 0.06057 0.01923 83 2PY 0.01489 0.06398 0.02684 -0.03800 0.05953 84 2PZ -0.04214 -0.01766 0.10366 -0.02987 -0.00705 85 3S 0.41265 0.30749 0.33097 -0.27294 0.28722 86 3PX -0.47208 -0.10225 0.56350 0.00182 -0.15070 87 3PY -0.23211 -0.07796 -0.01830 0.06282 -0.08668 88 3PZ -0.19378 0.08544 0.35637 -0.03580 0.13930 89 4XX 0.00103 -0.11663 0.02641 0.07143 0.02111 90 4YY -0.04599 0.12600 0.08935 0.02722 0.04529 91 4ZZ 0.07374 -0.01221 -0.14667 -0.06951 -0.07496 92 4XY 0.10754 -0.04909 -0.12033 -0.09370 -0.00920 93 4XZ -0.13498 -0.10764 0.22176 -0.12307 -0.09139 94 4YZ 0.04303 -0.10098 -0.22067 0.13340 0.02465 95 9 C 1S -0.00060 0.01475 -0.00630 0.00019 0.00458 96 2S -0.18435 0.46236 0.19430 -0.51114 0.22216 97 2PX -0.04828 -0.06406 0.13132 0.00052 -0.08242 98 2PY 0.06260 -0.08480 -0.04468 0.17098 -0.04147 99 2PZ 0.07041 0.05325 -0.12466 -0.05468 0.09140 100 3S 0.44591 -1.02478 -0.65741 0.76670 -0.39279 101 3PX 0.18204 0.21429 -0.51745 0.00228 0.05732 102 3PY -0.10498 0.39243 0.61867 -0.63324 0.20458 103 3PZ 0.04620 0.00505 0.13085 0.17982 -0.02567 104 4XX 0.04949 0.01191 -0.16379 0.04143 -0.02348 105 4YY 0.07489 0.08672 0.13784 -0.07737 0.10046 106 4ZZ -0.09547 -0.10974 0.00833 0.04526 -0.08268 107 4XY -0.17722 -0.05961 0.26641 0.04039 0.03971 108 4XZ -0.08093 -0.05836 0.16275 -0.13577 -0.05225 109 4YZ 0.01981 0.03243 -0.12964 -0.06053 0.09186 110 10 C 1S 0.00522 -0.00916 -0.01021 0.01042 0.00455 111 2S 0.16806 -0.05525 -0.45319 0.05702 0.13701 112 2PX 0.02960 0.00696 -0.03143 0.05756 0.02359 113 2PY 0.01973 0.05033 0.08767 -0.13726 -0.01523 114 2PZ -0.06789 0.00299 0.12945 -0.01371 -0.02537 115 3S -0.57499 0.51240 1.61129 -0.49581 0.01924 116 3PX -0.16710 -0.06264 0.23789 -0.06021 -0.04217 117 3PY 0.11735 0.02375 -0.72150 0.12812 0.02156 118 3PZ 0.43432 -0.10551 -0.72393 0.11074 0.06540 119 4XX -0.01747 -0.04590 -0.01142 0.14837 0.13769 120 4YY 0.03053 0.03548 -0.09950 -0.15870 -0.07041 121 4ZZ 0.00094 0.00197 0.12511 0.04460 -0.03687 122 4XY -0.07744 -0.07278 0.07085 0.17717 -0.00411 123 4XZ 0.00835 -0.01161 -0.03002 0.10571 -0.00936 124 4YZ 0.00852 0.22332 0.09765 -0.31404 0.15612 125 11 C 1S -0.00520 -0.00921 0.01018 0.01041 0.00455 126 2S -0.16794 -0.05683 0.45309 0.05711 0.13702 127 2PX -0.02966 0.00680 0.03146 0.05760 0.02363 128 2PY 0.01974 -0.05064 0.08742 0.13729 0.01525 129 2PZ 0.06789 0.00348 -0.12949 -0.01380 -0.02542 130 3S 0.57426 0.51808 -1.60961 -0.49638 0.01937 131 3PX 0.16723 -0.06168 -0.23825 -0.06022 -0.04215 132 3PY 0.11723 -0.02109 -0.72113 -0.12799 -0.02170 133 3PZ -0.43396 -0.10815 0.72382 0.11091 0.06527 134 4XX 0.01755 -0.04595 0.01131 0.14832 0.13781 135 4YY -0.03032 0.03493 0.09961 -0.15831 -0.07050 136 4ZZ -0.00121 0.00259 -0.12515 0.04428 -0.03687 137 4XY -0.07739 0.07257 0.07118 -0.17724 0.00398 138 4XZ -0.00833 -0.01183 0.02998 0.10602 -0.00931 139 4YZ 0.00850 -0.22367 0.09676 0.31411 -0.15607 140 12 C 1S 0.00056 0.01472 0.00634 0.00016 0.00458 141 2S 0.18385 0.46285 -0.19267 -0.51157 0.22217 142 2PX 0.04837 -0.06360 -0.13150 0.00057 -0.08237 143 2PY 0.06263 0.08497 -0.04428 -0.17097 0.04159 144 2PZ -0.07031 0.05277 0.12483 -0.05460 0.09139 145 3S -0.44392 -1.02657 0.65385 0.76831 -0.39281 146 3PX -0.18237 0.21246 0.51810 0.00228 0.05711 147 3PY -0.10451 -0.39461 0.61693 0.63380 -0.20461 148 3PZ -0.04664 0.00564 -0.13108 0.17934 -0.02595 149 4XX -0.04943 0.01141 0.16389 0.04158 -0.02341 150 4YY -0.07499 0.08716 -0.13770 -0.07746 0.10032 151 4ZZ 0.09560 -0.10974 -0.00862 0.04523 -0.08257 152 4XY -0.17724 0.05873 0.26638 -0.04056 -0.03986 153 4XZ 0.08125 -0.05790 -0.16295 -0.13563 -0.05213 154 4YZ 0.01981 -0.03206 -0.12965 0.06047 -0.09209 155 13 C 1S 0.00113 0.00129 0.01903 0.01322 -0.00750 156 2S 0.28297 -0.11315 -0.29356 -0.03728 -0.18246 157 2PX -0.10854 -0.05658 0.18728 0.06060 0.01917 158 2PY 0.01498 -0.06408 0.02655 0.03796 -0.05953 159 2PZ 0.04212 -0.01728 -0.10365 -0.02990 -0.00703 160 3S -0.41350 0.30785 -0.32964 -0.27465 0.28683 161 3PX 0.47241 -0.10037 -0.56392 0.00210 -0.15031 162 3PY -0.23199 0.07805 -0.01819 -0.06316 0.08670 163 3PZ 0.19379 0.08648 -0.35610 -0.03604 0.13949 164 4XX -0.00098 -0.11655 -0.02658 0.07145 0.02108 165 4YY 0.04596 0.12638 -0.08931 0.02704 0.04527 166 4ZZ -0.07375 -0.01280 0.14678 -0.06936 -0.07493 167 4XY 0.10751 0.04945 -0.12044 0.09358 0.00913 168 4XZ 0.13519 -0.10694 -0.22192 -0.12305 -0.09134 169 4YZ 0.04285 0.10159 -0.22015 -0.13347 -0.02470 170 14 H 1S 0.07540 0.12380 -0.18212 0.04383 0.00669 171 2S 0.14414 -0.06780 -0.17572 0.03195 0.00150 172 15 H 1S -0.10089 -0.03076 -0.15745 0.11871 -0.04982 173 2S 0.03333 -0.01695 -0.14291 0.11896 -0.03521 174 16 H 1S 0.10090 -0.03135 0.15724 0.11878 -0.04970 175 2S -0.03335 -0.01750 0.14279 0.11888 -0.03529 176 17 H 1S 0.07784 -0.02809 -0.01529 0.12865 0.04181 177 2S 0.10567 -0.02517 -0.16152 -0.00546 0.01928 178 18 H 1S 0.04999 -0.17424 0.03541 0.27005 -0.08760 179 2S 0.11071 -0.01294 -0.22742 -0.09445 0.00312 180 19 H 1S -0.04996 -0.17413 -0.03601 0.26991 -0.08768 181 2S -0.11068 -0.01385 0.22746 -0.09448 0.00312 182 20 H 1S -0.15466 -0.25800 0.15200 -0.24803 0.08959 183 2S -0.16021 -0.21215 0.30007 -0.08296 -0.01807 184 21 H 1S 0.15537 -0.25750 -0.15225 -0.24805 0.08965 185 2S 0.16070 -0.21102 -0.30052 -0.08283 -0.01800 186 22 H 1S -0.07554 0.12328 0.18227 0.04389 0.00663 187 2S -0.14410 -0.06830 0.17560 0.03203 0.00141 188 23 H 1S -0.07780 -0.02816 0.01514 0.12858 0.04173 189 2S -0.10556 -0.02581 0.16140 -0.00552 0.01916 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09870 2.11352 2.18112 2.18356 1 1 C 1S 0.01869 -0.00001 0.00405 0.00022 -0.03082 2 2S 0.03164 0.00005 -0.22087 0.00318 -0.42997 3 2PX -0.05190 0.00007 -0.08211 0.00005 0.00034 4 2PY 0.00007 -0.03414 0.00007 0.05468 0.00040 5 2PZ 0.01733 -0.00001 0.03870 -0.00004 0.00802 6 3S -0.51551 0.00036 0.03359 -0.00765 1.07773 7 3PX 0.07734 -0.00016 0.42145 -0.00485 0.65754 8 3PY -0.00001 0.09456 -0.00008 0.02374 0.00011 9 3PZ 0.25754 -0.00013 0.06357 0.00321 -0.43072 10 4XX -0.00204 -0.00012 0.11703 -0.00286 0.36802 11 4YY 0.11682 -0.00006 0.18331 -0.00211 0.27624 12 4ZZ -0.11571 0.00019 -0.30248 0.00499 -0.64654 13 4XY -0.00020 -0.01994 -0.00015 -0.21486 -0.00169 14 4XZ -0.14265 0.00011 -0.25574 0.00148 -0.20797 15 4YZ -0.00003 -0.23857 0.00014 -0.44898 -0.00327 16 2 C 1S 0.00579 0.02897 0.00780 0.02849 0.02965 17 2S 0.00936 0.76621 -0.02302 0.45577 0.64414 18 2PX 0.09165 0.11822 -0.03418 -0.15824 -0.04853 19 2PY 0.00983 0.02276 0.03314 0.03264 -0.21234 20 2PZ -0.02804 0.09478 -0.00264 0.19402 0.08758 21 3S -0.25128 -2.89677 -0.16453 -1.88859 -0.68254 22 3PX -0.25261 0.02038 0.13994 0.99409 0.26440 23 3PY -0.14611 0.70182 -0.10212 1.05720 0.45561 24 3PZ 0.13705 -1.04024 -0.05204 -1.16150 -0.55377 25 4XX 0.00958 -0.16378 0.00853 -0.06355 0.16190 26 4YY 0.01780 -0.00201 0.04619 0.00536 -0.24314 27 4ZZ -0.03201 0.03727 -0.02898 0.09671 0.08524 28 4XY -0.06315 -0.14663 -0.05364 -0.18371 -0.08562 29 4XZ -0.01774 -0.17455 0.13943 0.41910 0.15178 30 4YZ 0.10746 -0.08407 -0.01973 -0.15614 -0.10996 31 3 C 1S 0.00577 -0.02899 0.00779 -0.02893 0.02920 32 2S 0.00870 -0.76622 -0.02281 -0.46541 0.63678 33 2PX 0.09161 -0.11824 -0.03416 0.15888 -0.04623 34 2PY -0.00976 0.02286 -0.03309 0.02936 0.21289 35 2PZ -0.02815 -0.09481 -0.00260 -0.19531 0.08459 36 3S -0.24816 2.89698 -0.16501 1.89875 -0.65207 37 3PX -0.25345 -0.02036 0.14003 -0.99793 0.24939 38 3PY 0.14710 0.70171 0.10198 1.06400 -0.43902 39 3PZ 0.13862 1.04006 -0.05240 1.16940 -0.53543 40 4XX 0.00967 0.16377 0.00843 0.06104 0.16294 41 4YY 0.01785 0.00179 0.04628 -0.00164 -0.24309 42 4ZZ -0.03201 -0.03703 -0.02903 -0.09796 0.08366 43 4XY 0.06311 -0.14667 0.05375 -0.18504 0.08289 44 4XZ -0.01763 0.17451 0.13927 -0.42111 0.14549 45 4YZ -0.10750 -0.08398 0.01973 -0.15764 0.10764 46 4 H 1S 0.22848 -0.00015 0.24628 -0.00040 0.05337 47 2S 0.11577 -0.00011 0.09582 0.00044 -0.06390 48 5 H 1S 0.04599 -0.00010 0.11357 -0.00248 0.31266 49 2S -0.04623 0.00002 -0.02925 0.00015 -0.02082 50 6 O 1S 0.00553 0.00817 0.00315 0.02023 0.01587 51 2S -0.23147 0.33220 -0.12556 -0.13868 -0.13080 52 2PX -0.02395 0.08158 0.09796 -0.11887 0.04602 53 2PY -0.05007 0.03854 -0.07336 -0.09752 -0.11848 54 2PZ 0.01683 0.01095 -0.01535 0.13628 -0.04451 55 3S 0.32591 -1.10293 0.16971 -0.59919 0.03023 56 3PX -0.00465 -0.45915 -0.07992 -0.11563 0.23608 57 3PY 0.07814 -0.17819 0.05989 -0.03160 0.03095 58 3PZ -0.03398 0.04627 -0.07417 -0.14771 -0.00068 59 4XX 0.09930 0.04738 0.09356 0.17919 0.19091 60 4YY -0.07670 0.12080 -0.02468 -0.04103 -0.01816 61 4ZZ -0.07094 -0.02972 -0.08829 -0.12961 -0.15198 62 4XY -0.06362 -0.01703 -0.07972 -0.13595 0.01667 63 4XZ 0.01970 -0.05397 0.03843 -0.16380 0.15338 64 4YZ -0.03517 -0.11071 -0.03175 -0.27208 -0.04532 65 7 O 1S 0.00550 -0.00817 0.00315 -0.02047 0.01555 66 2S -0.23178 -0.33197 -0.12533 0.14097 -0.12876 67 2PX -0.02413 -0.08169 0.09790 0.11822 0.04774 68 2PY 0.04997 0.03846 0.07319 -0.09938 0.11692 69 2PZ 0.01686 -0.01092 -0.01535 -0.13567 -0.04655 70 3S 0.32751 1.10260 0.16935 0.59806 0.03999 71 3PX -0.00396 0.45937 -0.07991 0.11208 0.23806 72 3PY -0.07828 -0.17806 -0.05969 -0.03094 -0.03151 73 3PZ -0.03418 -0.04632 -0.07417 0.14772 0.00144 74 4XX 0.09921 -0.04755 0.09365 -0.18198 0.18827 75 4YY -0.07688 -0.12073 -0.02470 0.04142 -0.01761 76 4ZZ -0.07083 0.02988 -0.08824 0.13184 -0.15006 77 4XY 0.06346 -0.01716 0.07967 -0.13576 -0.01873 78 4XZ 0.01990 0.05388 0.03852 0.16157 0.15594 79 4YZ 0.03509 -0.11073 0.03184 -0.27274 0.04130 80 8 C 1S 0.02150 0.01306 -0.00923 0.01406 0.00391 81 2S -0.34226 0.04341 -0.06385 0.29251 0.12845 82 2PX 0.08344 0.04461 -0.00271 -0.05928 -0.01249 83 2PY 0.08848 0.04301 0.01182 -0.00999 -0.03262 84 2PZ -0.11464 -0.02511 0.03439 0.01127 0.00210 85 3S -0.23203 -0.72946 0.22014 -0.72291 -0.16821 86 3PX -0.28067 0.20152 0.15638 0.30189 0.02147 87 3PY -0.19483 0.09873 -0.03534 0.25741 0.09213 88 3PZ -0.14595 -0.12916 0.42344 -0.00381 -0.19084 89 4XX -0.08173 -0.03338 0.28293 -0.01170 -0.23836 90 4YY 0.25251 -0.07670 -0.02928 0.03511 -0.02193 91 4ZZ -0.09725 0.12670 -0.28086 -0.05609 0.25385 92 4XY -0.27449 0.19864 0.16400 -0.08683 -0.06659 93 4XZ -0.16623 0.11198 -0.19490 0.05780 0.09896 94 4YZ -0.15356 0.08854 0.29399 -0.08319 -0.05611 95 9 C 1S -0.01124 -0.02606 0.00400 -0.00975 -0.00965 96 2S -0.18374 -0.37275 -0.02303 -0.02518 -0.20608 97 2PX -0.08778 0.08555 -0.05779 0.05840 0.05281 98 2PY -0.02340 -0.05565 0.03389 -0.01852 0.04084 99 2PZ 0.17738 0.06328 0.09826 -0.07543 -0.08171 100 3S 0.92291 1.45972 -0.02979 0.20501 0.36839 101 3PX 0.21485 -0.33245 -0.21371 -0.09723 -0.12319 102 3PY -0.52844 -0.37173 0.22157 0.00059 -0.18638 103 3PZ 0.11617 -0.30994 -0.10737 0.15492 0.08929 104 4XX 0.35907 0.22527 -0.07118 -0.01151 -0.09774 105 4YY -0.18785 -0.14093 0.13520 0.02325 0.01673 106 4ZZ -0.09840 -0.00989 -0.08603 -0.01890 0.09488 107 4XY -0.17900 0.11092 0.08089 0.05611 0.13073 108 4XZ -0.04878 0.24293 -0.06874 -0.04799 0.00436 109 4YZ -0.06544 0.28364 0.07440 -0.05258 0.06097 110 10 C 1S 0.02662 0.00196 0.00621 -0.01254 -0.00535 111 2S 0.33957 0.27204 0.33421 -0.21269 -0.22946 112 2PX 0.00509 0.02691 0.01679 -0.00061 0.01298 113 2PY -0.08343 -0.04649 -0.14005 0.00314 0.03827 114 2PZ -0.04521 -0.14350 -0.03896 0.06351 0.04064 115 3S -0.86991 -0.87707 -0.15044 0.61009 -0.03602 116 3PX -0.17031 -0.03734 0.03075 0.03681 0.03213 117 3PY 0.02475 0.07590 0.18896 -0.36423 -0.16656 118 3PZ 0.54198 0.35512 0.12193 -0.17873 -0.16787 119 4XX 0.23717 0.08437 0.23561 -0.01517 -0.00717 120 4YY -0.02870 0.10270 -0.29323 -0.02211 0.03602 121 4ZZ -0.17636 -0.13776 0.10165 0.02620 -0.01690 122 4XY 0.00494 0.06091 0.03384 -0.08964 0.07585 123 4XZ 0.20487 0.23131 -0.11752 -0.02007 0.08762 124 4YZ 0.11639 0.04078 0.09892 -0.01310 -0.15321 125 11 C 1S 0.02663 -0.00198 0.00621 0.01261 -0.00516 126 2S 0.33946 -0.27211 0.33422 0.21613 -0.22630 127 2PX 0.00510 -0.02688 0.01682 0.00045 0.01296 128 2PY 0.08333 -0.04638 0.14005 0.00371 -0.03822 129 2PZ -0.04516 0.14351 -0.03905 -0.06416 0.03976 130 3S -0.86967 0.87760 -0.15014 -0.60931 -0.04498 131 3PX -0.17047 0.03752 0.03093 -0.03743 0.03173 132 3PY -0.02451 0.07560 -0.18866 -0.36670 0.16087 133 3PZ 0.54207 -0.35552 0.12167 0.18137 -0.16547 134 4XX 0.23703 -0.08430 0.23558 0.01530 -0.00697 135 4YY -0.02885 -0.10291 -0.29325 0.02152 0.03644 136 4ZZ -0.17611 0.13792 0.10172 -0.02592 -0.01738 137 4XY -0.00484 0.06066 -0.03411 -0.08852 -0.07714 138 4XZ 0.20464 -0.23159 -0.11743 0.01876 0.08791 139 4YZ -0.11654 0.04110 -0.09872 -0.01539 0.15297 140 12 C 1S -0.01122 0.02609 0.00400 0.00991 -0.00948 141 2S -0.18367 0.37275 -0.02307 0.02837 -0.20554 142 2PX -0.08792 -0.08552 -0.05774 -0.05919 0.05191 143 2PY 0.02336 -0.05578 -0.03382 -0.01790 -0.04115 144 2PZ 0.17740 -0.06338 0.09825 0.07660 -0.08055 145 3S 0.92217 -1.46052 -0.03001 -0.21107 0.36470 146 3PX 0.21535 0.33202 -0.21407 0.09908 -0.12155 147 3PY 0.52825 -0.37201 -0.22180 -0.00230 0.18622 148 3PZ 0.11618 0.31012 -0.10731 -0.15608 0.08682 149 4XX 0.35890 -0.22550 -0.07115 0.01285 -0.09763 150 4YY -0.18759 0.14137 0.13510 -0.02338 0.01638 151 4ZZ -0.09851 0.00963 -0.08595 0.01747 0.09522 152 4XY 0.17902 0.11061 -0.08089 0.05795 -0.12981 153 4XZ -0.04906 -0.24303 -0.06863 0.04785 0.00502 154 4YZ 0.06574 0.28351 -0.07458 -0.05174 -0.06161 155 13 C 1S 0.02147 -0.01308 -0.00924 -0.01413 0.00370 156 2S -0.34265 -0.04318 -0.06390 -0.29448 0.12419 157 2PX 0.08348 -0.04468 -0.00272 0.05943 -0.01163 158 2PY -0.08853 0.04311 -0.01181 -0.01051 0.03249 159 2PZ -0.11459 0.02518 0.03439 -0.01128 0.00193 160 3S -0.23056 0.72981 0.22046 0.72576 -0.15755 161 3PX -0.28115 -0.20122 0.15638 -0.30230 0.01695 162 3PY 0.19534 0.09863 0.03549 0.25870 -0.08838 163 3PZ -0.14604 0.12950 0.42362 0.00649 -0.19061 164 4XX -0.08158 0.03365 0.28289 0.01505 -0.23814 165 4YY 0.25264 0.07653 -0.02952 -0.03484 -0.02238 166 4ZZ -0.09751 -0.12688 -0.28057 0.05256 0.25454 167 4XY 0.27457 0.19833 -0.16414 -0.08775 0.06545 168 4XZ -0.16655 -0.11211 -0.19477 -0.05926 0.09792 169 4YZ 0.15347 0.08809 -0.29411 -0.08392 0.05508 170 14 H 1S 0.31278 -0.06347 -0.25213 0.03018 0.12840 171 2S 0.07923 0.07991 -0.08664 -0.07620 0.01690 172 15 H 1S 0.11455 0.05353 -0.14771 -0.02700 0.01509 173 2S 0.15961 -0.08825 -0.08752 -0.03760 0.01501 174 16 H 1S 0.11434 -0.05365 -0.14770 0.02674 0.01552 175 2S 0.15976 0.08814 -0.08762 0.03742 0.01554 176 17 H 1S -0.03992 0.01026 0.38492 -0.04689 -0.18817 177 2S -0.01015 -0.01253 0.04942 -0.05436 -0.01529 178 18 H 1S 0.05691 -0.15339 -0.10675 0.02022 0.17829 179 2S -0.12335 0.05431 -0.00363 -0.06332 0.03054 180 19 H 1S 0.05713 0.15336 -0.10688 -0.02288 0.17797 181 2S -0.12331 -0.05424 -0.00376 0.06278 0.03146 182 20 H 1S 0.16252 0.01976 0.03470 0.15651 -0.06179 183 2S 0.11926 0.14106 0.01678 0.49226 -0.22043 184 21 H 1S 0.16234 -0.01998 0.03473 -0.15577 -0.06423 185 2S 0.11891 -0.14116 0.01685 -0.48889 -0.22795 186 22 H 1S 0.31283 0.06312 -0.25218 -0.03198 0.12801 187 2S 0.07927 -0.08004 -0.08667 0.07592 0.01802 188 23 H 1S -0.03987 -0.00997 0.38495 0.04953 -0.18751 189 2S -0.01007 0.01259 0.04938 0.05451 -0.01455 151 152 153 154 155 V V V V V Eigenvalues -- 2.23787 2.26189 2.27838 2.27963 2.31628 1 1 C 1S 0.00000 -0.02078 0.00176 -0.00001 0.00000 2 2S -0.00017 -0.16466 -0.25955 -0.00113 -0.00001 3 2PX -0.00005 0.04678 -0.09827 -0.00035 -0.00005 4 2PY -0.01187 0.00000 0.00004 -0.00298 0.00323 5 2PZ 0.00001 0.00916 0.03894 0.00017 -0.00007 6 3S 0.00017 0.59085 0.04918 0.00059 -0.00019 7 3PX 0.00018 0.13813 0.11416 0.00049 0.00048 8 3PY 0.02066 -0.00003 -0.00012 0.01966 -0.07503 9 3PZ -0.00001 -0.51247 -0.30137 -0.00171 0.00088 10 4XX -0.00004 0.09989 -0.16111 -0.00062 0.00051 11 4YY 0.00013 0.13355 0.16238 0.00071 -0.00003 12 4ZZ -0.00006 -0.25384 0.02103 -0.00003 -0.00038 13 4XY -0.06849 -0.00011 -0.00018 0.02979 0.01232 14 4XZ -0.00018 -0.12069 -0.41623 -0.00185 0.00061 15 4YZ -0.30601 -0.00030 -0.00066 0.18094 0.26796 16 2 C 1S -0.01491 0.00344 0.01774 0.01608 -0.00400 17 2S -0.27092 0.31894 0.13418 0.31357 0.15455 18 2PX 0.02206 -0.03497 0.07140 -0.03298 -0.05142 19 2PY -0.03740 -0.14637 -0.10810 0.01021 -0.00850 20 2PZ -0.05489 0.06939 -0.01730 0.03491 0.07475 21 3S 0.86863 -0.06544 -0.33165 -1.37888 -0.27279 22 3PX -0.17218 0.29286 0.21338 0.07836 0.39848 23 3PY -0.17912 0.40578 0.11553 0.43325 0.34130 24 3PZ 0.28314 -0.23769 -0.05154 -0.47070 -0.22100 25 4XX 0.07142 0.00677 -0.28053 -0.07956 -0.09059 26 4YY 0.03115 -0.19628 -0.10433 -0.01339 0.01294 27 4ZZ -0.09122 0.16513 0.43008 0.05362 0.04832 28 4XY -0.17024 0.08216 0.13926 0.15469 0.14709 29 4XZ -0.19330 0.05473 0.02457 -0.02646 0.22288 30 4YZ -0.09560 -0.03728 0.00735 0.13044 0.07090 31 3 C 1S 0.01493 0.00346 0.01788 -0.01593 0.00403 32 2S 0.27106 0.31932 0.13705 -0.31194 -0.15401 33 2PX -0.02203 -0.03498 0.07107 0.03351 0.05180 34 2PY -0.03732 0.14633 0.10798 0.01135 -0.00859 35 2PZ 0.05487 0.06936 -0.01691 -0.03491 -0.07488 36 3S -0.86904 -0.06729 -0.34455 1.37602 0.27164 37 3PX 0.17227 0.29280 0.21480 -0.07614 -0.39926 38 3PY -0.17916 -0.40624 -0.12027 0.43164 0.34149 39 3PZ -0.28311 -0.23794 -0.05624 0.46978 0.22014 40 4XX -0.07156 0.00661 -0.28135 0.07712 0.09100 41 4YY -0.03129 -0.19635 -0.10449 0.01227 -0.01245 42 4ZZ 0.09155 0.16527 0.43065 -0.04971 -0.04954 43 4XY -0.17025 -0.08253 -0.14043 0.15335 0.14762 44 4XZ 0.19332 0.05455 0.02427 0.02669 -0.22277 45 4YZ -0.09560 0.03704 -0.00827 0.13041 0.07127 46 4 H 1S 0.00012 -0.03669 0.21400 0.00086 -0.00018 47 2S 0.00000 -0.19296 -0.14145 -0.00079 0.00061 48 5 H 1S 0.00002 0.17703 0.00077 0.00010 0.00011 49 2S -0.00001 0.09271 0.15904 0.00079 -0.00038 50 6 O 1S -0.01238 0.00449 -0.00623 0.00399 0.01620 51 2S 0.03720 -0.00432 -0.18412 0.11809 -0.13082 52 2PX 0.06418 0.03333 0.06783 0.03218 -0.09265 53 2PY 0.05305 -0.03827 -0.05798 -0.02403 -0.06831 54 2PZ -0.02209 -0.04148 -0.02300 0.01152 0.02149 55 3S 0.28067 -0.04872 0.43991 -0.47242 -0.11630 56 3PX 0.01135 0.09502 0.00257 -0.18759 0.12772 57 3PY -0.01959 0.01185 0.15717 -0.03024 0.01883 58 3PZ -0.11916 0.05825 -0.08982 0.06418 0.08282 59 4XX 0.02294 -0.11592 -0.39503 -0.04901 0.02144 60 4YY -0.06196 -0.00229 -0.03084 0.08220 0.00990 61 4ZZ 0.02286 0.12388 0.36642 -0.01194 -0.00406 62 4XY -0.08453 0.00375 -0.07895 0.07048 0.08458 63 4XZ 0.15832 -0.00732 -0.30304 -0.16446 -0.12817 64 4YZ -0.12144 0.04161 0.14726 0.05337 0.12160 65 7 O 1S 0.01238 0.00449 -0.00618 -0.00404 -0.01625 66 2S -0.03733 -0.00400 -0.18303 -0.11962 0.13089 67 2PX -0.06414 0.03340 0.06802 -0.03159 0.09275 68 2PY 0.05314 0.03825 0.05812 -0.02352 -0.06822 69 2PZ 0.02210 -0.04151 -0.02290 -0.01176 -0.02140 70 3S -0.28058 -0.04942 0.43537 0.47609 0.11681 71 3PX -0.01132 0.09474 0.00095 0.18772 -0.12765 72 3PY -0.01965 -0.01179 -0.15673 -0.03157 0.01853 73 3PZ 0.11902 0.05850 -0.08923 -0.06482 -0.08324 74 4XX -0.02313 -0.11604 -0.39536 0.04545 -0.02023 75 4YY 0.06197 -0.00207 -0.03010 -0.08251 -0.01004 76 4ZZ -0.02270 0.12385 0.36629 0.01532 0.00261 77 4XY -0.08447 -0.00397 0.07835 0.07114 0.08425 78 4XZ -0.15851 -0.00757 -0.30439 0.16190 0.12868 79 4YZ -0.12153 -0.04191 -0.14769 0.05203 0.12272 80 8 C 1S 0.02876 0.01042 -0.00135 0.03964 0.00483 81 2S 0.20243 0.03196 -0.03683 0.26115 -0.17573 82 2PX 0.04030 0.03758 -0.00652 0.06888 -0.02004 83 2PY -0.01779 -0.02679 0.00351 0.02149 0.07968 84 2PZ -0.05588 0.02818 -0.00732 -0.06291 0.00312 85 3S -1.56581 -0.13114 0.10399 -2.23607 0.71199 86 3PX -0.03483 0.09379 -0.07387 0.37501 -0.17412 87 3PY 0.42512 0.03937 0.02125 0.42846 0.10932 88 3PZ -0.23678 -0.12525 0.01297 -0.53010 -0.13450 89 4XX 0.11328 0.39956 -0.11313 0.26678 0.02157 90 4YY -0.04742 0.01878 -0.00715 -0.08573 -0.17331 91 4ZZ -0.08146 -0.38882 0.13252 -0.18290 0.23175 92 4XY -0.19849 0.12605 -0.07441 -0.24129 -0.15664 93 4XZ -0.18568 0.08534 -0.06151 0.08915 0.19401 94 4YZ -0.20776 0.03086 -0.02652 -0.28726 -0.10578 95 9 C 1S -0.00557 0.00534 0.00979 -0.03396 0.00915 96 2S -0.41156 0.13977 -0.07257 -0.39102 0.43297 97 2PX -0.01150 0.03072 -0.00398 0.00375 -0.00156 98 2PY 0.10848 0.00025 0.03916 0.01212 -0.07817 99 2PZ 0.01855 -0.06487 -0.00298 0.10895 -0.08151 100 3S 1.18185 -0.46977 -0.09826 2.70751 -1.26043 101 3PX 0.48276 0.32914 -0.09250 0.41656 0.13284 102 3PY -0.98485 -0.22330 -0.00952 -1.54174 0.75060 103 3PZ 0.20268 0.05055 -0.01255 0.05321 0.20767 104 4XX 0.17424 0.21881 0.03570 0.36118 -0.07817 105 4YY -0.23220 -0.31224 0.10393 -0.07204 0.01473 106 4ZZ 0.10862 0.07316 -0.10066 -0.20797 -0.01510 107 4XY -0.24439 -0.18473 0.12495 -0.10198 -0.23951 108 4XZ 0.04081 0.05022 -0.06669 -0.00080 0.11000 109 4YZ -0.18040 -0.17612 0.04669 -0.05650 0.06850 110 10 C 1S 0.00648 -0.00848 -0.00436 0.02783 -0.00797 111 2S 0.14729 -0.39053 0.04619 0.38695 -0.16245 112 2PX -0.02346 -0.01862 0.03599 0.07394 -0.01212 113 2PY -0.03851 0.09386 -0.00173 0.07272 -0.00407 114 2PZ 0.03573 0.09694 -0.04319 -0.05681 -0.06058 115 3S -1.50275 0.43194 0.07087 -2.98709 1.41835 116 3PX -0.45553 -0.09532 0.02149 -0.60548 -0.09517 117 3PY 0.53593 -0.04613 0.06765 1.03425 -0.66601 118 3PZ 0.43817 -0.26970 0.04288 1.62270 -0.77861 119 4XX -0.25691 -0.27280 0.05444 0.15030 -0.08143 120 4YY -0.02058 0.19205 -0.01769 -0.07048 0.03905 121 4ZZ 0.20385 0.09465 -0.04908 -0.11183 0.12648 122 4XY 0.19421 -0.04907 0.06223 -0.39484 0.33776 123 4XZ 0.20496 0.14932 -0.11345 0.06583 0.35463 124 4YZ 0.02494 -0.02034 -0.03431 -0.03794 0.18196 125 11 C 1S -0.00647 -0.00844 -0.00414 -0.02788 0.00771 126 2S -0.14696 -0.39011 0.04932 -0.38713 0.15899 127 2PX 0.02345 -0.01855 0.03660 -0.07366 0.01338 128 2PY -0.03841 -0.09395 0.00114 0.07267 -0.00664 129 2PZ -0.03578 0.09695 -0.04366 0.05655 0.06087 130 3S 1.50222 0.42801 0.04619 2.98827 -1.41131 131 3PX 0.45574 -0.09610 0.01608 0.60582 0.09790 132 3PY 0.53553 0.04465 -0.07605 1.03285 -0.66433 133 3PZ -0.43815 -0.26755 0.05613 -1.62319 0.77619 134 4XX 0.25724 -0.27251 0.05544 -0.15043 0.08103 135 4YY 0.02028 0.19190 -0.01821 0.07068 -0.03491 136 4ZZ -0.20386 0.09449 -0.04983 0.11172 -0.13117 137 4XY 0.19405 0.04983 -0.05925 -0.39515 0.33415 138 4XZ -0.20499 0.14931 -0.11244 -0.06628 -0.36112 139 4YZ 0.02494 0.02031 0.03459 -0.03757 0.18240 140 12 C 1S 0.00557 0.00528 0.00951 0.03405 -0.00902 141 2S 0.41132 0.13922 -0.07585 0.39059 -0.43222 142 2PX 0.01152 0.03070 -0.00390 -0.00370 0.00150 143 2PY 0.10841 -0.00032 -0.03926 0.01173 -0.07773 144 2PZ -0.01856 -0.06469 -0.00216 -0.10909 0.08078 145 3S -1.18138 -0.46603 -0.07568 -2.70901 1.25400 146 3PX -0.48322 0.32975 -0.08876 -0.41712 -0.13587 147 3PY -0.98477 0.22528 0.02259 -1.54129 0.74683 148 3PZ -0.20217 0.05049 -0.01178 -0.05256 -0.20953 149 4XX -0.17452 0.21929 0.03880 -0.36076 0.08486 150 4YY 0.23237 -0.31221 0.10311 0.07241 -0.01465 151 4ZZ -0.10845 0.07273 -0.10228 0.20746 0.00832 152 4XY -0.24431 0.18466 -0.12389 -0.10252 -0.24516 153 4XZ -0.04070 0.05016 -0.06648 0.00046 -0.11480 154 4YZ -0.18069 0.17644 -0.04623 -0.05661 0.07063 155 13 C 1S -0.02876 0.01047 -0.00100 -0.03963 -0.00501 156 2S -0.20258 0.03236 -0.03447 -0.26143 0.17771 157 2PX -0.04031 0.03768 -0.00598 -0.06890 0.02001 158 2PY -0.01781 0.02678 -0.00371 0.02150 0.08083 159 2PZ 0.05587 0.02812 -0.00787 0.06287 -0.00293 160 3S 1.56601 -0.13411 0.08456 2.23668 -0.71038 161 3PX 0.03480 0.09425 -0.07076 -0.37540 0.17191 162 3PY 0.42522 -0.03984 -0.02521 0.42856 0.10861 163 3PZ 0.23665 -0.12592 0.00842 0.52983 0.13393 164 4XX -0.11361 0.39991 -0.11084 -0.26731 -0.01829 165 4YY 0.04737 0.01872 -0.00793 0.08559 0.16980 166 4ZZ 0.08187 -0.38913 0.13098 0.18373 -0.23232 167 4XY -0.19826 -0.12585 0.07656 -0.24083 -0.15672 168 4XZ 0.18566 0.08552 -0.06083 -0.08950 -0.19433 169 4YZ -0.20787 -0.03082 0.02932 -0.28708 -0.10365 170 14 H 1S 0.21154 -0.23810 0.09401 0.07647 -0.00376 171 2S 0.02529 0.05139 0.00422 0.05066 -0.07089 172 15 H 1S 0.20470 0.25671 -0.03046 0.10114 -0.07063 173 2S 0.22833 0.13034 0.00870 0.32832 -0.13353 174 16 H 1S -0.20484 0.25677 -0.02945 -0.10102 0.07129 175 2S -0.22836 0.13079 0.01147 -0.32808 0.13199 176 17 H 1S -0.06424 0.21084 -0.07375 -0.05473 0.27810 177 2S -0.03946 -0.12924 -0.01774 -0.00648 0.07721 178 18 H 1S -0.02361 -0.00370 -0.00559 0.13791 -0.13554 179 2S 0.16869 0.03390 -0.05174 0.46564 -0.18477 180 19 H 1S 0.02367 -0.00347 -0.00458 -0.13795 0.13541 181 2S -0.16873 0.03452 -0.04787 -0.46598 0.18535 182 20 H 1S 0.04532 -0.13344 -0.10056 -0.01189 0.03295 183 2S -0.06021 -0.12917 0.02192 0.07197 0.17641 184 21 H 1S -0.04532 -0.13351 -0.10042 0.01081 -0.03284 185 2S 0.06029 -0.12922 0.02297 -0.07203 -0.17661 186 22 H 1S -0.21140 -0.23803 0.09478 -0.07600 0.00307 187 2S -0.02533 0.05155 0.00459 -0.05059 0.07256 188 23 H 1S 0.06418 0.21068 -0.07409 0.05444 -0.27918 189 2S 0.03948 -0.12926 -0.01784 0.00617 -0.07761 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41458 2.44862 2.45988 1 1 C 1S -0.00061 0.00000 0.00000 0.01084 -0.00769 2 2S 0.01225 0.00006 0.00002 -0.07474 -0.05396 3 2PX 0.00232 0.00003 0.00001 -0.07594 0.00551 4 2PY -0.00002 -0.00338 -0.03743 -0.00001 0.00010 5 2PZ -0.00927 0.00000 0.00000 0.01253 0.00979 6 3S -0.01721 -0.00001 -0.00001 -0.27374 0.26665 7 3PX 0.04709 -0.00001 0.00000 0.04684 -0.01709 8 3PY 0.00069 0.00969 -0.00783 -0.00003 0.00001 9 3PZ 0.09394 0.00007 0.00003 0.08547 -0.16282 10 4XX 0.06669 0.00000 -0.00005 0.29316 -0.46606 11 4YY -0.00070 0.00001 0.00000 -0.02661 0.07582 12 4ZZ -0.05715 -0.00002 0.00006 -0.24164 0.40519 13 4XY -0.00010 -0.08080 -0.05167 -0.00007 -0.00025 14 4XZ 0.08225 0.00003 -0.00006 0.31892 -0.50257 15 4YZ -0.00238 -0.23683 -0.05662 -0.00006 -0.00037 16 2 C 1S 0.00093 -0.00844 0.00472 0.00021 0.01219 17 2S 0.03776 -0.36745 -0.19146 -0.20372 0.13052 18 2PX 0.01708 0.01826 0.02791 -0.02979 -0.03604 19 2PY 0.00434 -0.02381 -0.00946 0.04397 -0.06353 20 2PZ -0.00531 -0.07999 -0.06933 -0.02476 0.00188 21 3S -0.05640 1.19284 0.22247 0.17333 -0.29311 22 3PX -0.05633 -0.19464 -0.02666 0.07207 0.09049 23 3PY -0.00857 -0.59570 -0.14965 -0.01992 0.03997 24 3PZ -0.04494 0.36007 0.08330 0.10430 -0.26731 25 4XX 0.03494 0.12209 0.08443 -0.14917 0.21422 26 4YY 0.02143 0.01841 -0.00077 0.06701 -0.04095 27 4ZZ -0.07752 -0.06556 -0.03469 0.15132 -0.17592 28 4XY -0.03794 -0.06444 -0.01436 0.02636 -0.02669 29 4XZ -0.00091 -0.09729 -0.02501 -0.08352 0.13323 30 4YZ -0.02169 0.01511 0.01855 0.00579 -0.03136 31 3 C 1S 0.00086 0.00843 -0.00473 0.00022 0.01217 32 2S 0.04039 0.36744 0.19144 -0.20333 0.12915 33 2PX 0.01620 -0.01833 -0.02792 -0.02981 -0.03568 34 2PY -0.00415 -0.02384 -0.00945 -0.04398 0.06333 35 2PZ -0.00402 0.08002 0.06933 -0.02470 0.00157 36 3S -0.06076 -1.19271 -0.22241 0.17193 -0.29047 37 3PX -0.04936 0.19455 0.02660 0.07223 0.09021 38 3PY 0.00270 -0.59568 -0.14967 0.01938 -0.04026 39 3PZ -0.04865 -0.35998 -0.08330 0.10382 -0.26501 40 4XX 0.03335 -0.12192 -0.08436 -0.14932 0.21486 41 4YY 0.02172 -0.01841 0.00078 0.06701 -0.04128 42 4ZZ -0.07673 0.06539 0.03461 0.15139 -0.17598 43 4XY 0.03534 -0.06433 -0.01432 -0.02652 0.02808 44 4XZ 0.00310 0.09723 0.02499 -0.08359 0.13369 45 4YZ 0.02047 0.01512 0.01857 -0.00591 0.03308 46 4 H 1S -0.02870 0.00000 0.00004 -0.16009 0.26470 47 2S 0.06644 0.00002 -0.00001 0.15913 -0.19537 48 5 H 1S 0.02406 0.00000 -0.00004 0.21026 -0.31985 49 2S -0.04659 -0.00004 0.00000 -0.07596 0.17239 50 6 O 1S -0.00201 -0.00997 -0.00039 -0.00027 -0.00141 51 2S 0.00767 0.05955 0.09276 -0.04560 -0.07396 52 2PX 0.00209 0.06183 0.03365 0.03637 -0.04355 53 2PY -0.00468 0.02894 0.01159 -0.01816 0.00041 54 2PZ 0.00451 -0.01784 -0.01648 0.01279 -0.04435 55 3S 0.01081 0.20628 -0.11744 0.07768 0.24134 56 3PX 0.00955 -0.02351 -0.06043 -0.19566 0.30222 57 3PY 0.00882 0.02835 -0.04089 0.07116 0.04120 58 3PZ -0.01524 -0.07308 0.01738 -0.08147 0.13235 59 4XX 0.08085 0.01616 -0.01824 -0.08847 0.09065 60 4YY -0.00846 -0.03701 -0.02056 -0.00556 0.05445 61 4ZZ -0.08901 -0.00548 0.04697 0.09343 -0.14498 62 4XY 0.02099 -0.07586 -0.02412 -0.19262 0.25672 63 4XZ 0.04502 0.15734 0.10831 -0.00668 -0.00256 64 4YZ -0.06716 -0.12425 -0.02256 -0.22326 0.34931 65 7 O 1S -0.00172 0.00998 0.00039 -0.00026 -0.00144 66 2S 0.00532 -0.05952 -0.09273 -0.04562 -0.07381 67 2PX 0.00041 -0.06187 -0.03366 0.03632 -0.04355 68 2PY 0.00588 0.02893 0.01159 0.01815 -0.00065 69 2PZ 0.00489 0.01785 0.01648 0.01278 -0.04430 70 3S 0.00883 -0.20650 0.11736 0.07740 0.24240 71 3PX 0.01191 0.02355 0.06044 -0.19569 0.30255 72 3PY -0.00912 0.02845 -0.04088 -0.07112 -0.04074 73 3PZ -0.01378 0.07314 -0.01735 -0.08133 0.13215 74 4XX 0.08123 -0.01599 0.01830 -0.08837 0.08968 75 4YY -0.00831 0.03703 0.02056 -0.00550 0.05426 76 4ZZ -0.08901 0.00533 -0.04703 0.09332 -0.14396 77 4XY -0.02247 -0.07590 -0.02420 0.19259 -0.25660 78 4XZ 0.04282 -0.15719 -0.10832 -0.00671 -0.00271 79 4YZ 0.06498 -0.12426 -0.02264 0.22318 -0.34992 80 8 C 1S -0.00994 0.04393 0.06536 0.02767 0.01976 81 2S 0.11221 0.18033 0.40588 0.12466 0.14369 82 2PX -0.00143 0.00908 0.05072 0.04280 0.03783 83 2PY -0.06606 0.06951 0.10560 -0.02622 -0.04177 84 2PZ 0.01187 -0.04649 -0.02778 -0.07779 -0.05030 85 3S 0.08219 -1.42279 -2.42150 -0.74788 -0.59443 86 3PX -0.12304 0.47663 0.45713 0.37592 0.28801 87 3PY 0.04076 0.52427 0.55123 -0.08893 -0.03963 88 3PZ -0.02675 -0.39704 -0.84818 -0.25934 -0.22573 89 4XX 0.18736 0.02666 -0.01755 0.04503 0.05257 90 4YY -0.19143 -0.18626 -0.25482 0.11328 0.04736 91 4ZZ -0.04189 0.19219 0.30045 -0.14138 -0.10903 92 4XY 0.00304 -0.41656 0.17611 0.07153 0.07499 93 4XZ -0.02382 0.23392 0.40877 0.33670 0.26537 94 4YZ -0.13102 0.15137 -0.11107 -0.03631 -0.03284 95 9 C 1S 0.00682 -0.00114 -0.04134 -0.04635 -0.04084 96 2S 0.03627 -0.08546 -0.23424 -0.11346 -0.13671 97 2PX -0.00239 -0.03659 0.17530 0.06181 0.05396 98 2PY -0.02301 -0.01547 0.00068 -0.06387 -0.04894 99 2PZ -0.04231 0.06777 -0.20428 -0.03160 -0.03703 100 3S -0.33438 0.97643 1.35248 1.45002 1.20448 101 3PX -0.18504 0.13977 0.40477 0.23116 0.07888 102 3PY 0.19557 -0.25277 -0.54513 -0.40166 -0.31240 103 3PZ -0.08189 -0.16983 -0.13632 0.04446 0.04005 104 4XX 0.38406 -0.01987 -0.22988 -0.20358 -0.10585 105 4YY -0.00987 0.27816 -0.03621 0.38132 0.18524 106 4ZZ -0.37467 -0.17809 0.21983 -0.19991 -0.09993 107 4XY 0.31284 -0.12066 -0.19691 -0.27616 -0.14419 108 4XZ -0.27781 -0.12376 -0.06734 -0.26004 -0.20466 109 4YZ -0.12077 0.24554 0.02879 -0.03964 -0.02809 110 10 C 1S -0.01378 0.00046 -0.02121 0.02174 0.01319 111 2S -0.18923 0.19492 -0.13231 0.14308 0.00179 112 2PX 0.07022 0.00134 -0.01408 0.00980 -0.00460 113 2PY 0.14399 0.04805 -0.14067 0.00511 0.02417 114 2PZ 0.01779 -0.09988 0.10350 -0.01286 0.03414 115 3S 0.36737 -0.42335 0.31416 -0.75943 -0.56946 116 3PX 0.16685 0.00436 0.11284 -0.10170 -0.02964 117 3PY -0.07255 -0.10472 -0.32843 -0.11471 -0.19296 118 3PZ -0.14045 0.45765 -0.21082 0.39505 0.18431 119 4XX -0.03144 0.06871 -0.25879 0.16004 0.10622 120 4YY 0.23241 0.08416 0.17460 0.11142 0.09016 121 4ZZ -0.25437 -0.11741 0.06496 -0.27146 -0.18585 122 4XY 0.18753 0.00277 -0.39760 0.04979 0.07081 123 4XZ -0.36246 -0.21557 0.13244 0.15063 0.12149 124 4YZ -0.02184 0.24319 -0.27167 -0.06930 -0.05056 125 11 C 1S -0.01395 -0.00046 0.02120 0.02173 0.01322 126 2S -0.19234 -0.19478 0.13231 0.14292 0.00316 127 2PX 0.06992 -0.00132 0.01406 0.00981 -0.00450 128 2PY -0.14386 0.04811 -0.14068 -0.00514 -0.02423 129 2PZ 0.01680 0.09983 -0.10341 -0.01284 0.03367 130 3S 0.39439 0.42321 -0.31392 -0.75932 -0.57007 131 3PX 0.16568 -0.00431 -0.11287 -0.10189 -0.02923 132 3PY 0.08510 -0.10491 -0.32841 0.11493 0.19394 133 3PZ -0.15517 -0.45754 0.21089 0.39506 0.18540 134 4XX -0.03292 -0.06869 0.25858 0.15996 0.10675 135 4YY 0.23329 -0.08401 -0.17467 0.11148 0.09022 136 4ZZ -0.25220 0.11722 -0.06471 -0.27141 -0.18674 137 4XY -0.19358 0.00282 -0.39782 -0.04997 -0.07047 138 4XZ -0.35613 0.21551 -0.13253 0.15059 0.12145 139 4YZ 0.01847 0.24322 -0.27165 0.06893 0.05082 140 12 C 1S 0.00698 0.00113 0.04137 -0.04634 -0.04071 141 2S 0.04410 0.08545 0.23422 -0.11373 -0.13473 142 2PX -0.00235 0.03658 -0.17534 0.06175 0.05367 143 2PY 0.02440 -0.01550 0.00078 0.06373 0.04944 144 2PZ -0.04387 -0.06774 0.20428 -0.03157 -0.03709 145 3S -0.35754 -0.97636 -1.35295 1.44992 1.19966 146 3PX -0.18291 -0.13996 -0.40508 0.23099 0.07838 147 3PY -0.20959 -0.25280 -0.54511 0.40187 0.30898 148 3PZ -0.07829 0.16996 0.13654 0.04447 0.04207 149 4XX 0.38224 0.01991 0.22998 -0.20334 -0.10548 150 4YY -0.00920 -0.27792 0.03612 0.38122 0.18512 151 4ZZ -0.37497 0.17782 -0.21982 -0.19997 -0.10032 152 4XY -0.30881 -0.12079 -0.19718 0.27608 0.14328 153 4XZ -0.27565 0.12381 0.06745 -0.26011 -0.20447 154 4YZ 0.11921 0.24572 0.02865 0.03946 0.02782 155 13 C 1S -0.00985 -0.04394 -0.06538 0.02764 0.01953 156 2S 0.10908 -0.18038 -0.40590 0.12450 0.14251 157 2PX -0.00178 -0.00907 -0.05072 0.04281 0.03760 158 2PY 0.06461 0.06952 0.10565 0.02623 0.04203 159 2PZ 0.01193 0.04645 0.02775 -0.07779 -0.05022 160 3S 0.09520 1.42290 2.42180 -0.74712 -0.58533 161 3PX -0.12611 -0.47669 -0.45729 0.37566 0.28412 162 3PY -0.04263 0.52458 0.55168 0.08885 0.04194 163 3PZ -0.02928 0.39681 0.84795 -0.25907 -0.22575 164 4XX 0.18750 -0.02673 0.01764 0.04492 0.04955 165 4YY -0.19438 0.18646 0.25456 0.11348 0.04830 166 4ZZ -0.03764 -0.19233 -0.30030 -0.14149 -0.10709 167 4XY -0.00050 -0.41663 0.17596 -0.07127 -0.07375 168 4XZ -0.02012 -0.23374 -0.40903 0.33650 0.26478 169 4YZ 0.13273 0.15120 -0.11132 0.03601 0.03489 170 14 H 1S -0.03988 0.10069 0.04600 -0.08658 -0.07882 171 2S 0.09480 -0.14569 0.05673 -0.04103 -0.01089 172 15 H 1S 0.04034 -0.18845 -0.01141 -0.30315 -0.18022 173 2S -0.08524 0.06081 0.08221 0.13057 0.07540 174 16 H 1S 0.03892 0.18842 0.01157 -0.30309 -0.18012 175 2S -0.08778 -0.06089 -0.08231 0.13068 0.07447 176 17 H 1S -0.06239 0.05048 0.15297 0.04295 0.02566 177 2S -0.02062 0.04194 0.03883 0.00952 0.00237 178 18 H 1S -0.00626 0.15594 -0.08267 0.16563 0.16415 179 2S 0.03550 -0.02829 -0.13019 -0.09794 -0.01908 180 19 H 1S -0.00874 -0.15596 0.08257 0.16574 0.16382 181 2S 0.03186 0.02831 0.13020 -0.09788 -0.01885 182 20 H 1S 0.00787 -0.04323 -0.02859 -0.08295 0.05778 183 2S -0.01722 -0.13931 -0.05037 0.05006 -0.09753 184 21 H 1S 0.00843 0.04330 0.02861 -0.08292 0.05806 185 2S -0.01413 0.13924 0.05032 0.05018 -0.09769 186 22 H 1S -0.03998 -0.10065 -0.04596 -0.08653 -0.07679 187 2S 0.09354 0.14571 -0.05668 -0.04099 -0.01095 188 23 H 1S -0.05731 -0.05052 -0.15302 0.04287 0.02832 189 2S -0.01918 -0.04190 -0.03883 0.00955 0.00193 161 162 163 164 165 V V V V V Eigenvalues -- 2.46404 2.48232 2.51087 2.55033 2.59074 1 1 C 1S 0.00002 0.00000 -0.00001 -0.00001 0.06993 2 2S 0.00015 0.00003 0.00012 -0.00005 -0.52151 3 2PX -0.00003 0.00000 0.00009 0.00001 -0.55464 4 2PY 0.03670 -0.03966 -0.07813 0.03363 0.00002 5 2PZ -0.00002 0.00000 -0.00002 -0.00001 0.23136 6 3S -0.00085 -0.00007 0.00010 0.00032 -2.02858 7 3PX 0.00008 -0.00012 0.00004 0.00001 -0.79009 8 3PY 0.01441 -0.01438 -0.18227 0.15546 -0.00008 9 3PZ 0.00052 -0.00005 -0.00003 -0.00007 0.12580 10 4XX 0.00140 -0.00024 0.00007 -0.00018 -0.23404 11 4YY -0.00028 0.00004 0.00001 0.00010 0.04857 12 4ZZ -0.00117 0.00020 -0.00011 0.00006 0.36174 13 4XY -0.08034 -0.03108 -0.23894 0.26915 -0.00013 14 4XZ 0.00148 -0.00018 -0.00002 -0.00009 0.43884 15 4YZ -0.14732 -0.03256 -0.17304 0.22876 -0.00001 16 2 C 1S 0.00209 -0.01717 -0.04823 0.00493 0.03521 17 2S 0.31470 0.27931 -0.86411 -0.23778 0.02469 18 2PX -0.08195 -0.05434 0.10792 -0.02438 0.21287 19 2PY -0.04956 -0.15663 -0.11636 0.15372 -0.14391 20 2PZ 0.07602 0.03854 -0.18664 0.02764 -0.07888 21 3S -0.49747 0.66743 3.60569 -0.15362 -0.72477 22 3PX -0.00121 -0.79628 -0.37055 0.77087 0.38382 23 3PY -0.06779 -0.67565 -1.45989 0.33619 0.20839 24 3PZ -0.48363 0.08854 1.56848 -0.42255 -0.54783 25 4XX -0.04274 0.38396 0.05067 0.24747 -0.08908 26 4YY 0.08098 0.23533 0.13804 -0.23383 0.08971 27 4ZZ -0.09996 -0.66196 -0.04083 0.00377 0.04282 28 4XY 0.24094 0.17467 -0.00326 -0.43038 -0.05008 29 4XZ -0.05435 0.05124 0.13007 0.07095 0.38287 30 4YZ 0.27303 -0.03679 0.05461 -0.38526 0.02225 31 3 C 1S -0.00216 0.01719 0.04822 -0.00494 0.03522 32 2S -0.31559 -0.27906 0.86426 0.23777 0.02500 33 2PX 0.08212 0.05428 -0.10797 0.02427 0.21276 34 2PY -0.04996 -0.15656 -0.11633 0.15364 0.14395 35 2PZ -0.07600 -0.03848 0.18668 -0.02759 -0.07879 36 3S 0.49937 -0.66782 -3.60554 0.15381 -0.72520 37 3PX 0.00079 0.79639 0.37057 -0.77094 0.38381 38 3PY -0.06752 -0.67571 -1.46011 0.33622 -0.20853 39 3PZ 0.48513 -0.08879 -1.56818 0.42245 -0.54788 40 4XX 0.04148 -0.38363 -0.05053 -0.24739 -0.08919 41 4YY -0.08062 -0.23533 -0.13813 0.23375 0.08980 42 4ZZ 0.10095 0.66164 0.04070 -0.00377 0.04283 43 4XY 0.24079 0.17476 -0.00328 -0.43029 0.05008 44 4XZ 0.05353 -0.05118 -0.13022 -0.07091 0.38274 45 4YZ 0.27292 -0.03667 0.05462 -0.38535 -0.02219 46 4 H 1S -0.00078 0.00011 -0.00001 0.00005 -0.05137 47 2S 0.00061 -0.00009 0.00000 -0.00010 0.09255 48 5 H 1S 0.00093 -0.00013 0.00006 -0.00008 0.09869 49 2S -0.00051 0.00008 -0.00002 0.00001 0.16904 50 6 O 1S 0.00434 -0.00644 -0.00305 -0.00866 -0.05991 51 2S -0.05202 -0.12590 -0.01345 0.09600 -0.88781 52 2PX -0.00533 0.01803 0.02182 0.00399 0.02165 53 2PY -0.04871 -0.04548 0.02096 0.04009 -0.08840 54 2PZ 0.00586 0.07362 -0.00261 -0.02450 -0.01890 55 3S -0.14386 0.46136 0.69245 -0.28315 2.91829 56 3PX -0.07813 -0.06070 0.31786 -0.14789 0.12618 57 3PY 0.11211 0.20586 -0.01288 -0.04845 1.22943 58 3PZ -0.02295 -0.34424 -0.10307 0.12673 -0.15649 59 4XX 0.08759 -0.43087 0.12575 -0.24953 -0.20937 60 4YY 0.04298 0.03500 -0.15342 0.01685 0.38894 61 4ZZ -0.11167 0.33001 -0.01562 0.20950 -0.45726 62 4XY 0.01550 0.01589 -0.06761 -0.04733 -0.07672 63 4XZ -0.03041 -0.14845 0.32953 -0.17572 -0.29678 64 4YZ -0.16234 -0.30289 -0.06354 0.16867 -0.11742 65 7 O 1S -0.00433 0.00643 0.00307 0.00868 -0.05992 66 2S 0.05243 0.12574 0.01359 -0.09584 -0.88791 67 2PX 0.00559 -0.01809 -0.02182 -0.00401 0.02164 68 2PY -0.04872 -0.04550 0.02098 0.04008 0.08841 69 2PZ -0.00559 -0.07369 0.00259 0.02450 -0.01891 70 3S 0.14259 -0.46078 -0.69311 0.28263 2.91851 71 3PX 0.07628 0.06109 -0.31791 0.14797 0.12611 72 3PY 0.11232 0.20574 -0.01265 -0.04832 -1.22956 73 3PZ 0.02215 0.34445 0.10320 -0.12661 -0.15654 74 4XX -0.08804 0.43105 -0.12567 0.24943 -0.20942 75 4YY -0.04333 -0.03490 0.15332 -0.01664 0.38897 76 4ZZ 0.11247 -0.33031 0.01573 -0.20952 -0.45728 77 4XY 0.01707 0.01555 -0.06764 -0.04746 0.07670 78 4XZ 0.03047 0.14846 -0.32940 0.17581 -0.29693 79 4YZ -0.16029 -0.30330 -0.06355 0.16850 0.11746 80 8 C 1S 0.03940 -0.01885 -0.05943 0.02279 0.01112 81 2S 0.22510 -0.11863 -0.62909 0.30931 0.06232 82 2PX 0.03923 0.02044 -0.08227 -0.08464 0.02788 83 2PY 0.04890 -0.02427 0.01854 0.03714 -0.04631 84 2PZ -0.01613 0.00548 0.04560 -0.00681 -0.02308 85 3S -1.61669 0.63819 3.58900 -0.85104 -0.27366 86 3PX 0.67821 -0.25285 -0.36216 0.79655 0.14035 87 3PY 0.41799 -0.32762 -0.95406 0.26337 0.01676 88 3PZ -0.00555 0.00318 0.90908 0.27159 -0.08368 89 4XX 0.49436 -0.11644 0.24179 0.31530 -0.01613 90 4YY -0.14932 0.08561 0.00056 -0.11127 -0.01312 91 4ZZ -0.33113 0.01891 -0.14388 -0.26112 0.04177 92 4XY 0.18534 0.02838 0.21193 0.05992 0.06263 93 4XZ 0.11138 -0.01583 0.02076 0.13487 0.05700 94 4YZ 0.37737 -0.05169 -0.18174 0.13085 -0.01919 95 9 C 1S -0.02506 -0.01481 0.05076 0.00067 -0.01783 96 2S -0.37436 -0.05574 1.35946 0.30944 -0.07720 97 2PX 0.05356 -0.00840 -0.04887 0.04029 0.01670 98 2PY 0.08991 -0.03605 -0.26529 -0.08181 -0.01841 99 2PZ 0.00637 0.03250 0.05714 -0.01850 0.04296 100 3S 0.92243 0.29738 -3.35981 -0.33569 0.42436 101 3PX 0.05911 -0.22928 -0.14505 0.10537 0.00005 102 3PY -0.57305 0.20708 1.97256 0.28099 -0.25986 103 3PZ -0.38459 0.01377 -0.07946 -0.27511 -0.01275 104 4XX -0.05104 0.00685 -0.02770 -0.05671 -0.01802 105 4YY 0.01493 -0.01953 -0.02892 0.02555 -0.16637 106 4ZZ 0.06333 0.00103 -0.22473 -0.06613 0.19168 107 4XY -0.14989 0.02439 -0.04510 -0.11447 0.04490 108 4XZ -0.03711 0.03415 0.07099 -0.01852 -0.11910 109 4YZ -0.02544 -0.00003 -0.02008 0.01550 -0.05928 110 10 C 1S -0.00598 0.01120 0.03358 0.00078 0.00611 111 2S -0.26049 0.07121 0.50563 -0.00690 -0.26896 112 2PX -0.02300 -0.02244 0.01178 -0.00401 0.01095 113 2PY -0.00812 0.02989 0.09931 0.01662 -0.04625 114 2PZ 0.08623 -0.00301 -0.19664 -0.02266 0.13497 115 3S 0.18636 -0.24992 0.15518 0.34934 0.00038 116 3PX -0.04599 0.14479 0.34450 0.04171 -0.09613 117 3PY 0.07787 -0.15987 0.42954 0.09082 -0.02912 118 3PZ -0.23460 0.03391 -0.35098 -0.26005 0.00295 119 4XX -0.09247 0.09036 0.25630 0.02147 0.06725 120 4YY -0.00088 -0.03970 -0.15257 -0.02371 0.00991 121 4ZZ 0.15152 -0.04450 -0.15488 0.01758 0.00466 122 4XY 0.06396 0.00827 -0.02020 -0.01086 -0.00519 123 4XZ 0.02336 0.05515 0.14260 0.05772 0.03961 124 4YZ 0.08453 0.01302 -0.04076 0.05354 0.09436 125 11 C 1S 0.00590 -0.01119 -0.03358 -0.00079 0.00614 126 2S 0.26034 -0.07123 -0.50540 0.00697 -0.26911 127 2PX 0.02303 0.02244 -0.01180 0.00403 0.01096 128 2PY -0.00805 0.02987 0.09948 0.01656 0.04622 129 2PZ -0.08639 0.00306 0.19658 0.02253 0.13509 130 3S -0.18302 0.24937 -0.15545 -0.34914 -0.00146 131 3PX 0.04614 -0.14480 -0.34432 -0.04168 -0.09652 132 3PY 0.07691 -0.15961 0.42972 0.09092 0.02872 133 3PZ 0.23345 -0.03375 0.35093 0.25987 0.00362 134 4XX 0.09187 -0.09025 -0.25629 -0.02157 0.06752 135 4YY 0.00046 0.03975 0.15244 0.02374 0.00961 136 4ZZ -0.15054 0.04435 0.15493 -0.01752 0.00474 137 4XY 0.06435 0.00820 -0.02009 -0.01090 0.00500 138 4XZ -0.02398 -0.05508 -0.14271 -0.05772 0.03970 139 4YZ 0.08417 0.01308 -0.04078 0.05364 -0.09423 140 12 C 1S 0.02529 0.01476 -0.05075 -0.00065 -0.01786 141 2S 0.37526 0.05552 -1.35953 -0.30934 -0.07783 142 2PX -0.05384 0.00847 0.04877 -0.04030 0.01671 143 2PY 0.08966 -0.03603 -0.26533 -0.08186 0.01834 144 2PZ -0.00621 -0.03254 -0.05695 0.01844 0.04298 145 3S -0.92959 -0.29609 3.35984 0.33485 0.42658 146 3PX -0.05969 0.22924 0.14521 -0.10530 0.00024 147 3PY -0.57463 0.20724 1.97246 0.28107 0.26102 148 3PZ 0.38475 -0.01383 0.07863 0.27511 -0.01265 149 4XX 0.05155 -0.00692 0.02768 0.05680 -0.01815 150 4YY -0.01595 0.01966 0.02884 -0.02549 -0.16619 151 4ZZ -0.06271 -0.00108 0.22484 0.06598 0.19172 152 4XY -0.15067 0.02447 -0.04527 -0.11447 -0.04499 153 4XZ 0.03838 -0.03438 -0.07088 0.01868 -0.11924 154 4YZ -0.02558 -0.00004 -0.01997 0.01541 0.05962 155 13 C 1S -0.03951 0.01888 0.05941 -0.02279 0.01116 156 2S -0.22584 0.11884 0.62895 -0.30954 0.06249 157 2PX -0.03947 -0.02042 0.08227 0.08468 0.02797 158 2PY 0.04868 -0.02420 0.01846 0.03707 0.04625 159 2PZ 0.01640 -0.00552 -0.04560 0.00682 -0.02315 160 3S 1.62013 -0.63881 -3.58869 0.85153 -0.27544 161 3PX -0.67976 0.25315 0.36189 -0.79683 0.14044 162 3PY 0.41778 -0.32765 -0.95456 0.26330 -0.01727 163 3PZ 0.00660 -0.00316 -0.90835 -0.27178 -0.08411 164 4XX -0.49456 0.11644 -0.24182 -0.31522 -0.01621 165 4YY 0.14934 -0.08564 -0.00080 0.11142 -0.01321 166 4ZZ 0.33135 -0.01891 0.14417 0.26096 0.04196 167 4XY 0.18578 0.02828 0.21202 0.05999 -0.06256 168 4XZ -0.11297 0.01605 -0.02109 -0.13494 0.05705 169 4YZ 0.37728 -0.05162 -0.18166 0.13098 0.01919 170 14 H 1S -0.33609 0.05010 -0.39270 -0.27397 -0.02150 171 2S 0.01502 0.07692 -0.07856 -0.18957 -0.00035 172 15 H 1S -0.03199 -0.07619 -0.08001 -0.04845 0.08543 173 2S 0.14736 -0.08382 -0.41578 -0.09976 0.05657 174 16 H 1S 0.03306 0.07600 0.08005 0.04852 0.08538 175 2S -0.14775 0.08385 0.41567 0.09982 0.05683 176 17 H 1S -0.45621 0.09628 0.08294 -0.31403 0.00651 177 2S 0.06311 -0.04366 -0.06266 -0.05515 -0.01001 178 18 H 1S 0.04721 -0.08388 -0.14961 0.00690 -0.03557 179 2S -0.05812 -0.05801 -0.00384 -0.04995 -0.00695 180 19 H 1S -0.04813 0.08404 0.14954 -0.00688 -0.03569 181 2S 0.05823 0.05805 0.00385 0.04997 -0.00672 182 20 H 1S -0.06762 -0.21986 -0.12561 0.21419 0.04137 183 2S 0.04559 -0.13716 -0.45826 0.20313 -0.21079 184 21 H 1S 0.06723 0.22005 0.12565 -0.21420 0.04137 185 2S -0.04512 0.13694 0.45824 -0.20318 -0.21080 186 22 H 1S 0.33650 -0.05016 0.39277 0.27398 -0.02134 187 2S -0.01497 -0.07696 0.07856 0.18966 -0.00027 188 23 H 1S 0.45608 -0.09626 -0.08299 0.31397 0.00656 189 2S -0.06312 0.04371 0.06278 0.05505 -0.01007 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64873 2.67412 2.69191 2.70155 1 1 C 1S -0.01811 0.00002 0.00000 0.00095 -0.00001 2 2S 0.09351 -0.00014 -0.00001 0.00620 -0.00003 3 2PX 0.13562 -0.00019 -0.00002 -0.00713 0.00001 4 2PY 0.00012 0.20400 0.03179 -0.00027 0.25211 5 2PZ -0.06322 0.00011 0.00001 0.00810 0.00000 6 3S 0.55602 -0.00088 -0.00006 0.01230 0.00018 7 3PX 0.27091 -0.00049 -0.00004 -0.04993 0.00004 8 3PY 0.00017 0.27692 -0.03390 -0.00030 0.31130 9 3PZ -0.05893 -0.00007 0.00000 -0.00058 0.00001 10 4XX 0.13502 -0.00018 -0.00001 -0.04576 0.00000 11 4YY -0.07107 0.00009 0.00000 0.02745 -0.00002 12 4ZZ -0.08717 0.00009 0.00001 -0.00996 -0.00003 13 4XY 0.00018 0.24060 0.02580 -0.00031 0.30078 14 4XZ -0.13203 0.00020 0.00002 0.02864 -0.00001 15 4YZ -0.00007 -0.18566 0.04122 0.00014 -0.17842 16 2 C 1S -0.00054 0.02802 -0.03238 -0.00368 0.03665 17 2S -0.09766 0.06986 0.02600 0.00380 0.13786 18 2PX -0.07301 -0.06499 -0.05219 -0.04969 -0.04117 19 2PY 0.01536 0.16729 -0.13821 0.02798 0.24561 20 2PZ -0.02385 0.00980 0.04917 0.04008 0.03656 21 3S 0.17626 -0.88848 1.13263 0.11589 -1.35710 22 3PX -0.05846 -0.31563 -0.02485 -0.06607 -0.21511 23 3PY -0.01157 0.39831 -0.47805 0.00527 0.74061 24 3PZ 0.14015 0.01733 0.06093 0.04154 -0.13425 25 4XX 0.00116 0.15782 -0.14294 0.01788 0.28327 26 4YY 0.00502 -0.30298 0.26157 -0.00689 -0.47744 27 4ZZ 0.04360 0.14327 -0.14210 0.01139 0.14477 28 4XY 0.04979 -0.00766 -0.01440 -0.04383 0.04209 29 4XZ -0.12463 -0.13166 -0.07354 -0.05756 -0.03491 30 4YZ -0.03517 0.07098 -0.13432 0.03424 0.16966 31 3 C 1S -0.00056 -0.02800 0.03239 -0.00365 -0.03666 32 2S -0.09760 -0.06954 -0.02610 0.00394 -0.13783 33 2PX -0.07288 0.06513 0.05221 -0.04982 0.04106 34 2PY -0.01518 0.16741 -0.13821 -0.02834 0.24557 35 2PZ -0.02390 -0.00976 -0.04917 0.04019 -0.03653 36 3S 0.17636 0.88792 -1.13268 0.11496 1.35727 37 3PX -0.05829 0.31587 0.02490 -0.06643 0.21492 38 3PY 0.01175 0.39805 -0.47801 -0.00587 0.74065 39 3PZ 0.13994 -0.01792 -0.06089 0.04138 0.13431 40 4XX 0.00100 -0.15789 0.14291 0.01837 -0.28323 41 4YY 0.00534 0.30298 -0.26155 -0.00758 0.47744 42 4ZZ 0.04342 -0.14331 0.14218 0.01148 -0.14477 43 4XY -0.04994 -0.00760 -0.01434 0.04389 0.04207 44 4XZ -0.12448 0.13196 0.07358 -0.05772 0.03473 45 4YZ 0.03508 0.07086 -0.13425 -0.03436 0.16955 46 4 H 1S -0.00401 -0.00002 0.00000 0.00064 0.00000 47 2S 0.00092 -0.00008 0.00000 -0.03060 -0.00002 48 5 H 1S -0.02421 0.00010 0.00001 0.00768 0.00000 49 2S -0.03176 0.00008 0.00000 -0.01816 -0.00004 50 6 O 1S 0.01339 -0.02871 0.00076 0.00862 -0.01840 51 2S 0.22200 -0.12051 -0.13268 0.02303 -0.17828 52 2PX -0.00281 0.04674 -0.03851 -0.01593 0.03129 53 2PY 0.02111 0.02668 -0.01905 0.00299 0.01288 54 2PZ -0.00244 0.00458 0.01574 0.00281 -0.01089 55 3S -0.73311 0.60918 0.29453 -0.16398 0.55903 56 3PX -0.03770 -0.14274 0.14034 -0.05239 -0.18037 57 3PY -0.31247 0.21048 0.11314 -0.03619 0.24462 58 3PZ 0.03277 -0.08077 -0.06898 0.06913 -0.02555 59 4XX 0.07715 -0.03784 0.00161 -0.03449 -0.04852 60 4YY -0.15838 0.09910 0.00952 0.07955 0.15046 61 4ZZ 0.14213 -0.17435 -0.00756 -0.00087 -0.11912 62 4XY 0.00322 -0.10292 0.03267 -0.04714 -0.12651 63 4XZ 0.02764 -0.10502 -0.07229 0.08342 -0.09612 64 4YZ 0.02032 -0.05618 0.00450 0.02038 -0.04155 65 7 O 1S 0.01343 0.02868 -0.00076 0.00857 0.01841 66 2S 0.22220 0.11975 0.13259 0.02260 0.17844 67 2PX -0.00285 -0.04677 0.03850 -0.01588 -0.03134 68 2PY -0.02108 0.02674 -0.01906 -0.00299 0.01285 69 2PZ -0.00244 -0.00461 -0.01575 0.00281 0.01091 70 3S -0.73400 -0.60675 -0.29434 -0.16259 -0.55956 71 3PX -0.03760 0.14295 -0.14027 -0.05264 0.18030 72 3PY 0.31277 0.20945 0.11309 0.03557 0.24482 73 3PZ 0.03287 0.08083 0.06899 0.06901 0.02564 74 4XX 0.07722 0.03760 -0.00157 -0.03463 0.04850 75 4YY -0.15849 -0.09865 -0.00949 0.07982 -0.15040 76 4ZZ 0.14231 0.17400 0.00755 -0.00110 0.11914 77 4XY -0.00333 -0.10293 0.03267 0.04738 -0.12641 78 4XZ 0.02783 0.10495 0.07227 0.08312 0.09623 79 4YZ -0.02034 -0.05615 0.00450 -0.02032 -0.04163 80 8 C 1S 0.02390 0.03327 0.04117 0.03994 0.00904 81 2S -0.03230 0.11069 -0.09444 -0.08816 -0.10460 82 2PX 0.09878 0.07551 -0.02216 0.13920 0.11335 83 2PY -0.10503 0.03638 0.20033 -0.05925 -0.08100 84 2PZ -0.10331 -0.06906 0.00106 -0.13512 -0.07877 85 3S -0.42278 -1.90237 -0.33752 -0.74391 -0.19547 86 3PX 0.21727 0.22270 -0.09210 0.26642 0.00345 87 3PY 0.01092 0.55305 0.58780 -0.23384 -0.51701 88 3PZ -0.14178 -0.36577 0.32574 -0.26537 -0.41972 89 4XX -0.03598 -0.00311 0.40770 -0.05001 -0.02424 90 4YY -0.03377 -0.12031 -0.64052 0.13745 0.21842 91 4ZZ 0.14036 0.16686 0.38169 -0.00651 -0.12927 92 4XY 0.17680 -0.07111 0.09535 0.16351 0.20623 93 4XZ 0.16100 -0.00148 -0.01966 0.31288 0.23004 94 4YZ -0.12543 0.05717 -0.16655 -0.19230 -0.27316 95 9 C 1S -0.05415 -0.05194 0.02388 0.00080 -0.03853 96 2S 0.04546 -0.62959 0.08580 -0.04808 -0.13523 97 2PX -0.00929 -0.04049 0.03456 0.13796 0.04867 98 2PY -0.15263 0.03813 0.05977 0.07912 -0.04818 99 2PZ 0.18933 0.17887 -0.15344 -0.29815 -0.10058 100 3S 1.38460 3.38566 -1.14409 -0.30733 0.97534 101 3PX 0.05265 0.08674 -0.27432 0.47198 0.25906 102 3PY -0.60227 -1.77738 0.46373 0.09649 -0.30784 103 3PZ 0.30141 0.49072 -0.16068 -0.94182 -0.14703 104 4XX -0.18436 -0.23227 0.17977 0.30596 0.17217 105 4YY -0.40610 0.20149 -0.06974 -0.24798 -0.04793 106 4ZZ 0.51804 0.11922 -0.19349 -0.12375 -0.13573 107 4XY 0.06477 -0.01242 0.20360 -0.24677 -0.02826 108 4XZ -0.49717 -0.14804 -0.13622 -0.23632 -0.36122 109 4YZ -0.21663 -0.23648 0.02123 0.64369 0.00396 110 10 C 1S 0.03420 0.09825 -0.01676 -0.02481 -0.03172 111 2S 0.01167 0.30048 -0.03258 0.09099 0.02912 112 2PX -0.05885 -0.02214 0.02893 0.07505 0.00743 113 2PY -0.27997 0.22341 0.07145 0.04769 -0.26003 114 2PZ 0.31102 0.14273 -0.04414 -0.24032 0.02438 115 3S -0.97968 -5.02863 0.68680 1.01984 0.61516 116 3PX -0.11752 -0.58074 0.31116 0.10550 -0.14397 117 3PY -0.03604 1.51125 0.19745 0.40693 -0.46337 118 3PZ 0.54272 1.79932 -0.53126 -0.46972 0.13248 119 4XX 0.27224 0.60367 -0.01135 -0.11515 -0.16628 120 4YY -0.12355 -0.52911 -0.12868 -0.21212 0.47990 121 4ZZ -0.17634 -0.09107 0.07304 0.44531 -0.32368 122 4XY -0.06313 0.11779 0.26683 0.07428 0.30711 123 4XZ -0.01294 0.27505 -0.31311 -0.26480 -0.09544 124 4YZ 0.38479 -0.21229 -0.24041 -0.16941 -0.00844 125 11 C 1S 0.03409 -0.09828 0.01676 -0.02487 0.03169 126 2S 0.01142 -0.30071 0.03259 0.09106 -0.02904 127 2PX -0.05876 0.02231 -0.02889 0.07509 -0.00742 128 2PY 0.28044 0.22305 0.07157 -0.04747 -0.26004 129 2PZ 0.31076 -0.14308 0.04411 -0.24030 -0.02454 130 3S -0.97464 5.02985 -0.68661 1.02122 -0.61370 131 3PX -0.11690 0.58139 -0.31114 0.10552 0.14400 132 3PY 0.03782 1.51030 0.19754 -0.40665 -0.46409 133 3PZ 0.54090 -1.80065 0.53109 -0.46971 -0.13294 134 4XX 0.27160 -0.60383 0.01150 -0.11539 0.16633 135 4YY -0.12319 0.52902 0.12817 -0.21130 -0.48042 136 4ZZ -0.17609 0.09144 -0.07259 0.44465 0.32436 137 4XY 0.06295 0.11799 0.26700 -0.07508 0.30682 138 4XZ -0.01349 -0.27522 0.31275 -0.26514 0.09487 139 4YZ -0.38483 -0.21207 -0.24067 0.17002 -0.00792 140 12 C 1S -0.05411 0.05199 -0.02391 0.00076 0.03851 141 2S 0.04590 0.62948 -0.08578 -0.04818 0.13519 142 2PX -0.00919 0.04054 -0.03447 0.13806 -0.04846 143 2PY 0.15273 0.03788 0.05988 -0.07923 -0.04819 144 2PZ 0.18896 -0.17908 0.15330 -0.29836 0.10020 145 3S 1.38164 -3.38696 1.14461 -0.30668 -0.97533 146 3PX 0.05263 -0.08712 0.27474 0.47221 -0.25831 147 3PY 0.60082 -1.77815 0.46397 -0.09694 -0.30773 148 3PZ 0.30061 -0.49038 0.16003 -0.94215 0.14556 149 4XX -0.18391 0.23247 -0.17961 0.30644 -0.17182 150 4YY -0.40614 -0.20139 0.06928 -0.24866 0.04739 151 4ZZ 0.51754 -0.11942 0.19368 -0.12364 0.13578 152 4XY -0.06522 -0.01238 0.20385 0.24645 -0.02766 153 4XZ -0.49725 0.14847 0.13567 -0.23718 0.36065 154 4YZ 0.21698 -0.23673 0.02094 -0.64360 0.00294 155 13 C 1S 0.02389 -0.03329 -0.04113 0.03999 -0.00896 156 2S -0.03254 -0.11060 0.09433 -0.08832 0.10452 157 2PX 0.09879 -0.07560 0.02235 0.13936 -0.11312 158 2PY 0.10494 0.03635 0.20041 0.05913 -0.08079 159 2PZ -0.10333 0.06912 -0.00131 -0.13525 0.07854 160 3S -0.42125 1.90258 0.33682 -0.74461 0.19394 161 3PX 0.21690 -0.22272 0.09246 0.26652 -0.00293 162 3PY -0.01054 0.55329 0.58779 0.23397 -0.51640 163 3PZ -0.14159 0.36560 -0.32632 -0.26586 0.41950 164 4XX -0.03590 0.00310 -0.40773 -0.04984 0.02421 165 4YY -0.03371 0.12041 0.64044 0.13751 -0.21851 166 4ZZ 0.14030 -0.16703 -0.38147 -0.00656 0.12953 167 4XY -0.17696 -0.07098 0.09531 -0.16369 0.20575 168 4XZ 0.16118 0.00141 0.01989 0.31334 -0.22962 169 4YZ 0.12577 0.05687 -0.16696 0.19269 -0.27256 170 14 H 1S -0.04852 0.11855 -0.13753 -0.01471 -0.01259 171 2S -0.02629 0.00982 0.01622 0.00711 0.16675 172 15 H 1S 0.21212 -0.07833 0.05465 0.12661 0.00988 173 2S 0.01111 0.32965 -0.18041 -0.07052 0.05834 174 16 H 1S 0.21223 0.07818 -0.05447 0.12664 -0.00962 175 2S 0.01078 -0.32967 0.18037 -0.07059 -0.05846 176 17 H 1S -0.06017 -0.00905 0.10635 -0.05595 0.09885 177 2S 0.05508 -0.06569 -0.07646 -0.01112 -0.02808 178 18 H 1S -0.10227 -0.23669 -0.04231 -0.12047 -0.05037 179 2S -0.06352 0.54356 -0.05483 0.11276 0.04524 180 19 H 1S -0.10211 0.23676 0.04217 -0.12060 0.05015 181 2S -0.06403 -0.54343 0.05489 0.11279 -0.04506 182 20 H 1S -0.07156 -0.06441 0.11101 0.00694 -0.13245 183 2S 0.09417 -0.03110 -0.02660 -0.02267 0.14487 184 21 H 1S -0.07158 0.06447 -0.11100 0.00681 0.13243 185 2S 0.09425 0.03080 0.02659 -0.02249 -0.14481 186 22 H 1S -0.04866 -0.11852 0.13749 -0.01482 0.01256 187 2S -0.02616 -0.00983 -0.01621 0.00734 -0.16678 188 23 H 1S -0.06001 0.00913 -0.10642 -0.05574 -0.09894 189 2S 0.05515 0.06566 0.07645 -0.01122 0.02808 171 172 173 174 175 V V V V V Eigenvalues -- 2.75481 2.76746 2.80341 2.88873 2.89685 1 1 C 1S 0.00000 0.02965 -0.00003 -0.00015 -0.07564 2 2S -0.00005 -0.04893 -0.00017 0.00042 0.24755 3 2PX -0.00004 -0.10836 0.00001 0.00075 0.41032 4 2PY 0.32345 0.00011 0.68846 0.28739 -0.00081 5 2PZ -0.00001 0.03147 0.00000 -0.00023 -0.13308 6 3S -0.00022 -0.80492 0.00057 0.00389 2.09079 7 3PX 0.00014 -0.01694 0.00009 0.00089 0.48116 8 3PY 0.36193 0.00000 0.41815 0.31153 -0.00076 9 3PZ 0.00004 -0.00426 0.00007 -0.00030 -0.13829 10 4XX 0.00033 0.49036 -0.00020 -0.00024 -0.14599 11 4YY -0.00045 -0.73196 0.00038 0.00099 0.57301 12 4ZZ 0.00013 0.30939 -0.00021 -0.00084 -0.45045 13 4XY 0.37901 -0.00002 0.64712 0.27610 -0.00066 14 4XZ -0.00010 -0.07868 0.00004 -0.00008 -0.03880 15 4YZ -0.21383 0.00004 -0.24155 0.02221 0.00003 16 2 C 1S 0.01745 0.02566 -0.10051 0.00386 0.02891 17 2S -0.00394 -0.06347 -0.63287 0.20434 -0.20251 18 2PX 0.02900 0.22929 -0.24533 0.13357 0.32579 19 2PY 0.27686 -0.17661 -0.24851 -0.23397 -0.09436 20 2PZ 0.02591 -0.18639 0.01833 -0.07610 -0.23185 21 3S -0.62942 -0.64563 5.68803 -0.65884 -0.96121 22 3PX -0.14756 0.23310 -0.84047 0.12451 0.41088 23 3PY 0.66083 -0.15265 -2.19718 0.18186 -0.30230 24 3PZ 0.16827 -0.24456 1.97441 -0.39581 -0.33800 25 4XX 0.38302 0.02183 -0.14745 -0.16444 -0.23906 26 4YY -0.60807 -0.04155 0.44184 0.44596 0.21112 27 4ZZ 0.10282 0.01643 -0.14863 -0.30442 -0.04807 28 4XY 0.04868 0.21645 0.03075 -0.44323 0.14653 29 4XZ 0.09813 0.22481 -0.35894 0.19139 0.38383 30 4YZ 0.21481 -0.23353 -0.20285 0.54149 -0.09647 31 3 C 1S -0.01742 0.02575 0.10052 -0.00376 0.02891 32 2S 0.00384 -0.06290 0.63296 -0.20509 -0.20181 33 2PX -0.02871 0.22948 0.24529 -0.13233 0.32623 34 2PY 0.27706 0.17610 -0.24858 -0.23361 0.09527 35 2PZ -0.02622 -0.18632 -0.01820 0.07525 -0.23205 36 3S 0.62849 -0.65021 -5.68796 0.65529 -0.96245 37 3PX 0.14781 0.23340 0.84077 -0.12297 0.41136 38 3PY 0.66116 0.15030 -2.19745 0.18296 0.30209 39 3PZ -0.16856 -0.24554 -1.97407 0.39446 -0.33906 40 4XX -0.38296 0.02227 0.14726 0.16360 -0.23980 41 4YY 0.60808 -0.04250 -0.44177 -0.44508 0.21291 42 4ZZ -0.10291 0.01669 0.14874 0.30405 -0.04913 43 4XY 0.04828 -0.21658 0.03094 -0.44379 -0.14490 44 4XZ -0.09791 0.22521 0.35897 -0.18993 0.38449 45 4YZ 0.21502 0.23286 -0.20290 0.54192 0.09455 46 4 H 1S -0.00005 -0.09589 0.00005 -0.00011 -0.05697 47 2S 0.00014 0.19055 -0.00007 -0.00026 -0.12878 48 5 H 1S -0.00005 -0.06413 0.00005 0.00001 0.01036 49 2S 0.00006 0.18128 -0.00016 -0.00030 -0.17264 50 6 O 1S -0.01471 -0.04985 -0.04007 -0.02616 0.00114 51 2S -0.26081 -0.36252 -0.94381 0.06628 -0.02156 52 2PX 0.01773 -0.00629 -0.05333 0.03041 -0.04156 53 2PY 0.02379 0.07152 -0.04092 0.03673 0.04487 54 2PZ -0.01767 -0.00745 0.00702 -0.02092 0.02914 55 3S 0.82428 1.47315 3.20313 0.03355 0.05307 56 3PX -0.14472 0.21221 0.49497 -0.33207 1.16921 57 3PY 0.28285 0.22357 1.09316 -0.06764 -0.40327 58 3PZ 0.00137 -0.21700 -0.27057 0.14274 -0.74057 59 4XX -0.04747 0.43974 0.08276 -0.00730 0.12974 60 4YY 0.17828 -0.49095 0.28955 -0.16341 -0.29246 61 4ZZ -0.09576 -0.15964 -0.39884 -0.01154 0.23188 62 4XY -0.21392 -0.17172 -0.17613 -0.45577 0.72971 63 4XZ -0.04553 -0.50824 -0.22172 -0.15638 -0.27779 64 4YZ -0.02114 0.04603 0.02919 0.26731 -0.42522 65 7 O 1S 0.01465 -0.04983 0.04011 0.02615 0.00103 66 2S 0.26052 -0.36224 0.94394 -0.06637 -0.02165 67 2PX -0.01775 -0.00622 0.05329 -0.03058 -0.04147 68 2PY 0.02367 -0.07156 -0.04090 0.03653 -0.04502 69 2PZ 0.01769 -0.00750 -0.00699 0.02104 0.02906 70 3S -0.82280 1.47200 -3.20390 -0.03315 0.05437 71 3PX 0.14510 0.21189 -0.49469 0.33640 1.16784 72 3PY 0.28279 -0.22316 1.09326 -0.06622 0.40294 73 3PZ -0.00175 -0.21692 0.27049 -0.14546 -0.74004 74 4XX 0.04805 0.43966 -0.08304 0.00781 0.12962 75 4YY -0.17901 -0.49095 -0.28913 0.16233 -0.29278 76 4ZZ 0.09562 -0.15943 0.39896 0.01228 0.23169 77 4XY -0.21378 0.17173 -0.17647 -0.45846 -0.72786 78 4XZ 0.04485 -0.50818 0.22199 0.15535 -0.27845 79 4YZ -0.02120 -0.04592 0.02932 0.26892 0.42422 80 8 C 1S -0.04104 0.00382 -0.02652 0.00790 0.00898 81 2S -0.30551 0.06502 -0.18192 0.03329 0.08225 82 2PX -0.09165 -0.00979 -0.04017 0.02268 -0.00204 83 2PY 0.10019 -0.00981 -0.03295 0.01448 -0.02574 84 2PZ 0.12898 -0.00330 0.02936 -0.00384 -0.01685 85 3S 2.30780 -0.15746 1.41809 -0.41657 -0.29675 86 3PX -0.86171 0.11271 -0.16095 -0.05237 0.17962 87 3PY -0.06825 -0.03102 -0.48396 0.12891 -0.02571 88 3PZ 0.59009 -0.04411 0.19851 -0.06260 -0.06541 89 4XX 0.10735 -0.00551 -0.06038 0.00155 -0.02324 90 4YY -0.28553 0.01155 0.13277 -0.03263 0.01686 91 4ZZ 0.18440 -0.03025 -0.05831 0.04680 -0.00458 92 4XY -0.05979 0.02094 -0.00155 -0.00802 0.02349 93 4XZ -0.23415 0.03223 0.01060 -0.03169 0.03972 94 4YZ 0.06914 -0.00260 -0.01767 0.01271 -0.00453 95 9 C 1S 0.06135 -0.00202 0.03628 -0.00860 -0.00696 96 2S 0.71410 -0.02042 0.69309 -0.23905 -0.03825 97 2PX -0.09115 0.01415 -0.01630 -0.00752 0.00016 98 2PY 0.00836 0.02061 -0.09556 0.01201 0.01432 99 2PZ -0.07776 -0.05724 0.03404 0.06629 -0.02104 100 3S -3.70875 -0.04998 -1.82002 0.73440 0.16662 101 3PX -0.30005 0.05169 0.25765 -0.09323 0.08926 102 3PY 1.68528 0.05928 0.93108 -0.35520 -0.08066 103 3PZ -0.04778 -0.21191 -0.13374 0.13930 -0.23553 104 4XX 0.04713 0.05624 -0.13142 0.00867 0.02634 105 4YY -0.18324 -0.01396 -0.00439 0.03827 -0.02700 106 4ZZ -0.07102 -0.06633 -0.01646 0.06551 -0.01414 107 4XY 0.15339 -0.04135 -0.13467 0.04451 -0.03980 108 4XZ 0.37398 0.02734 0.04934 -0.01292 -0.01007 109 4YZ 0.12632 0.08855 0.02985 -0.09294 0.06224 110 10 C 1S -0.04008 -0.00679 0.00408 0.00281 -0.00577 111 2S -0.23139 -0.07682 0.23641 -0.02902 0.00795 112 2PX 0.01056 0.01546 -0.00228 -0.01023 -0.00751 113 2PY 0.10286 0.04750 -0.00632 -0.06864 0.00472 114 2PZ -0.13175 -0.04102 -0.08861 0.06104 -0.01941 115 3S 2.98393 0.28965 0.54742 -0.35868 0.15346 116 3PX 0.51726 0.01597 0.20587 -0.09576 0.01427 117 3PY -0.56413 0.02907 0.05754 -0.11441 0.07324 118 3PZ -1.49580 -0.16160 -0.28872 0.31018 -0.06350 119 4XX -0.19138 -0.03651 -0.04920 0.01636 -0.01636 120 4YY -0.14160 0.00679 0.04338 0.10202 -0.02388 121 4ZZ 0.31663 0.07772 -0.04178 -0.10148 0.03027 122 4XY -0.17739 0.01892 -0.14241 0.00265 0.00838 123 4XZ -0.08845 -0.00772 0.02231 0.02959 0.00266 124 4YZ 0.04741 -0.05950 0.03037 0.04493 -0.02834 125 11 C 1S 0.04007 -0.00687 -0.00408 -0.00284 -0.00577 126 2S 0.23141 -0.07746 -0.23615 0.02902 0.00784 127 2PX -0.01053 0.01547 0.00226 0.01019 -0.00756 128 2PY 0.10285 -0.04758 -0.00628 -0.06869 -0.00440 129 2PZ 0.13157 -0.04110 0.08854 -0.06107 -0.01916 130 3S -2.98340 0.29435 -0.54768 0.35928 0.15272 131 3PX -0.51746 0.01656 -0.20580 0.09579 0.01405 132 3PY -0.56348 -0.02804 0.05771 -0.11484 -0.07258 133 3PZ 1.49577 -0.16373 0.28883 -0.31039 -0.06257 134 4XX 0.19118 -0.03685 0.04911 -0.01641 -0.01634 135 4YY 0.14169 0.00679 -0.04332 -0.10208 -0.02338 136 4ZZ -0.31649 0.07812 0.04172 0.10156 0.02980 137 4XY -0.17740 -0.01882 -0.14245 0.00256 -0.00832 138 4XZ 0.08858 -0.00789 -0.02229 -0.02958 0.00281 139 4YZ 0.04730 0.05947 0.03046 0.04515 0.02814 140 12 C 1S -0.06136 -0.00196 -0.03628 0.00858 -0.00697 141 2S -0.71421 -0.01993 -0.69317 0.23888 -0.03883 142 2PX 0.09118 0.01403 0.01626 0.00755 0.00007 143 2PY 0.00832 -0.02074 -0.09559 0.01193 -0.01434 144 2PZ 0.07764 -0.05738 -0.03399 -0.06638 -0.02074 145 3S 3.70888 -0.05423 1.82026 -0.73368 0.16823 146 3PX 0.30062 0.05115 -0.25759 0.09356 0.08885 147 3PY 1.68519 -0.06119 0.93112 -0.35495 0.08139 148 3PZ 0.04644 -0.21193 0.13327 -0.14006 -0.23481 149 4XX -0.04696 0.05645 0.13141 -0.00856 0.02634 150 4YY 0.18334 -0.01433 0.00454 -0.03846 -0.02697 151 4ZZ 0.07074 -0.06634 0.01634 -0.06547 -0.01383 152 4XY 0.15341 0.04103 -0.13472 0.04468 0.03956 153 4XZ -0.37396 0.02779 -0.04920 0.01280 -0.01006 154 4YZ 0.12612 -0.08873 0.02983 -0.09321 -0.06179 155 13 C 1S 0.04106 0.00378 0.02652 -0.00786 0.00899 156 2S 0.30570 0.06465 0.18184 -0.03291 0.08221 157 2PX 0.09166 -0.00985 0.04018 -0.02269 -0.00196 158 2PY 0.10015 0.00965 -0.03301 0.01460 0.02565 159 2PZ -0.12904 -0.00314 -0.02934 0.00376 -0.01683 160 3S -2.30837 -0.15507 -1.41806 0.41533 -0.29739 161 3PX 0.86206 0.11139 0.16083 0.05317 0.17894 162 3PY -0.06859 0.03085 -0.48403 0.12903 0.02518 163 3PZ -0.59014 -0.04351 -0.19818 0.06226 -0.06548 164 4XX -0.10745 -0.00535 0.06038 -0.00165 -0.02322 165 4YY 0.28565 0.01107 -0.13276 0.03270 0.01667 166 4ZZ -0.18448 -0.02991 0.05834 -0.04684 -0.00431 167 4XY -0.05964 -0.02087 -0.00156 -0.00812 -0.02342 168 4XZ 0.23429 0.03190 -0.01065 0.03189 0.03951 169 4YZ 0.06882 0.00250 -0.01756 0.01268 0.00447 170 14 H 1S -0.04761 -0.00821 -0.04924 0.04266 -0.00130 171 2S 0.04739 -0.02382 -0.06033 0.05308 -0.04010 172 15 H 1S 0.12084 -0.01534 -0.00926 -0.01746 0.00370 173 2S -0.40286 -0.00136 -0.13115 0.08993 0.03034 174 16 H 1S -0.12094 -0.01513 0.00917 0.01748 0.00369 175 2S 0.40289 -0.00182 0.13112 -0.08982 0.03058 176 17 H 1S 0.15932 0.03389 0.04616 0.00625 0.03488 177 2S 0.02293 -0.04118 0.01944 -0.03659 -0.02675 178 18 H 1S 0.10417 0.00488 0.00483 -0.00117 -0.00084 179 2S -0.36856 0.02791 -0.07075 0.05312 0.00955 180 19 H 1S -0.10416 0.00506 -0.00481 0.00116 -0.00086 181 2S 0.36858 0.02740 0.07074 -0.05306 0.00966 182 20 H 1S -0.19063 -0.04244 0.15205 -0.32090 0.04757 183 2S 0.17988 0.04704 -0.67115 0.26560 0.01331 184 21 H 1S 0.19060 -0.04288 -0.15196 0.32104 0.04646 185 2S -0.17968 0.04772 0.67105 -0.26558 0.01415 186 22 H 1S 0.04762 -0.00820 0.04926 -0.04268 -0.00113 187 2S -0.04747 -0.02361 0.06034 -0.05326 -0.03983 188 23 H 1S -0.15925 0.03416 -0.04617 -0.00611 0.03502 189 2S -0.02298 -0.04117 -0.01937 0.03648 -0.02689 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13273 3.13757 4.01176 4.12439 1 1 C 1S 0.00001 0.00001 0.00001 -0.12397 0.00031 2 2S -0.00005 0.00001 0.00001 0.95574 -0.00141 3 2PX -0.00005 0.00000 0.00000 -0.16552 0.00000 4 2PY 0.05143 -0.24439 -0.21408 -0.00001 0.05160 5 2PZ 0.00001 -0.00001 0.00000 0.08549 -0.00001 6 3S -0.00023 -0.00014 -0.00014 -2.06835 -0.00293 7 3PX -0.00005 -0.00005 -0.00004 -0.78682 -0.00059 8 3PY 0.04756 -0.62924 -0.54756 0.00006 0.38798 9 3PZ 0.00003 0.00001 0.00001 0.18642 0.00059 10 4XX 0.00001 0.00004 0.00003 -0.59092 0.00102 11 4YY -0.00004 -0.00001 -0.00001 -0.37887 0.00122 12 4ZZ 0.00005 0.00006 0.00005 -0.54387 0.00110 13 4XY 0.03214 -0.31462 -0.27700 -0.00002 -0.11064 14 4XZ 0.00000 0.00000 0.00000 0.03171 0.00011 15 4YZ 0.00789 0.13863 0.12323 -0.00001 0.00763 16 2 C 1S -0.00367 -0.05433 -0.03778 0.00131 0.08451 17 2S -0.00773 -0.11705 -0.14632 0.15119 -0.85430 18 2PX 0.01489 -0.28910 -0.27613 0.06704 -0.15684 19 2PY -0.01930 0.18234 0.14672 -0.04209 -0.10591 20 2PZ -0.00817 0.16441 0.12546 0.02326 0.05901 21 3S 0.26695 2.62488 2.08853 -0.95607 2.92366 22 3PX -0.17786 -0.84821 -0.76484 0.33878 -1.42643 23 3PY -0.16180 -0.37607 -0.22289 -0.07627 -0.59822 24 3PZ 0.15783 1.38042 1.23320 -0.43850 1.69726 25 4XX -0.01335 0.19923 0.17138 0.01458 0.46742 26 4YY 0.04310 -0.19536 -0.14075 -0.01748 0.52677 27 4ZZ -0.02469 -0.01152 0.04012 0.01150 0.39689 28 4XY -0.08454 -0.33247 -0.31354 -0.07756 0.00825 29 4XZ 0.00132 -0.36059 -0.34529 0.05406 -0.15220 30 4YZ 0.10927 0.27024 0.22162 0.06954 -0.01168 31 3 C 1S 0.00366 0.05434 0.03779 0.00129 -0.08572 32 2S 0.00775 0.11715 0.14646 0.15147 0.86227 33 2PX -0.01497 0.28905 0.27609 0.06706 0.15719 34 2PY -0.01932 0.18229 0.14669 0.04206 -0.10545 35 2PZ 0.00823 -0.16434 -0.12538 0.02325 -0.05918 36 3S -0.26660 -2.62479 -2.08851 -0.95643 -2.92105 37 3PX 0.17781 0.84830 0.76494 0.33906 1.42649 38 3PY -0.16198 -0.37622 -0.22306 0.07589 -0.59851 39 3PZ -0.15774 -1.38024 -1.23311 -0.43861 -1.69733 40 4XX 0.01339 -0.19925 -0.17143 0.01446 -0.47248 41 4YY -0.04311 0.19539 0.14077 -0.01769 -0.53116 42 4ZZ 0.02467 0.01154 -0.04010 0.01138 -0.40171 43 4XY -0.08451 -0.33247 -0.31354 0.07759 0.00813 44 4XZ -0.00140 0.36054 0.34528 0.05412 0.15235 45 4YZ 0.10924 0.27020 0.22157 -0.06954 -0.01167 46 4 H 1S 0.00001 0.00000 0.00000 0.21763 0.00006 47 2S 0.00001 0.00002 0.00002 -0.05434 0.00042 48 5 H 1S 0.00000 0.00000 -0.00001 0.24394 -0.00002 49 2S 0.00001 0.00002 0.00003 0.04136 0.00021 50 6 O 1S -0.00818 0.00900 0.00162 -0.39384 -0.40287 51 2S -0.02814 -0.37936 -0.31917 -0.40213 -0.63429 52 2PX 0.02231 -0.01400 -0.00489 -0.04677 -0.04907 53 2PY -0.00407 0.02351 0.02234 -0.13942 -0.16617 54 2PZ -0.00995 -0.01895 -0.01595 0.04428 0.03969 55 3S 0.23005 1.26430 1.14177 4.81414 5.56461 56 3PX -0.00863 1.19553 1.04434 0.11546 0.85410 57 3PY 0.05894 0.01970 0.00974 0.97363 0.87213 58 3PZ -0.01630 -0.65555 -0.58307 -0.16638 -0.61684 59 4XX 0.00288 0.35196 0.29736 -1.26863 -1.15550 60 4YY -0.03982 -0.25976 -0.24329 -1.17532 -1.26474 61 4ZZ -0.00594 0.19266 0.14270 -1.33760 -1.38048 62 4XY -0.03970 0.36826 0.32368 -0.09156 0.14430 63 4XZ -0.03672 -0.33639 -0.30743 -0.08599 -0.24452 64 4YZ 0.02824 -0.19784 -0.16569 0.00685 -0.11737 65 7 O 1S 0.00818 -0.00901 -0.00163 -0.39382 0.40267 66 2S 0.02816 0.37934 0.31913 -0.40208 0.63385 67 2PX -0.02230 0.01399 0.00488 -0.04678 0.04937 68 2PY -0.00405 0.02355 0.02238 0.13942 -0.16605 69 2PZ 0.00995 0.01895 0.01596 0.04428 -0.03979 70 3S -0.23009 -1.26443 -1.14172 4.81368 -5.56139 71 3PX 0.00834 -1.19558 -1.04435 0.11537 -0.85404 72 3PY 0.05881 0.01974 0.00974 -0.97351 0.87115 73 3PZ 0.01647 0.65574 0.58321 -0.16635 0.61648 74 4XX -0.00294 -0.35188 -0.29729 -1.26857 1.15519 75 4YY 0.03992 0.25970 0.24322 -1.17526 1.26398 76 4ZZ 0.00587 -0.19277 -0.14283 -1.33752 1.37999 77 4XY -0.03956 0.36833 0.32373 0.09160 0.14392 78 4XZ 0.03679 0.33644 0.30747 -0.08598 0.24403 79 4YZ 0.02816 -0.19796 -0.16577 -0.00688 -0.11707 80 8 C 1S 0.00078 -0.04245 0.01463 -0.00348 0.01345 81 2S -0.02983 -0.23153 -0.15356 0.15348 -0.52656 82 2PX 0.07576 -0.06193 0.06473 0.01316 0.00697 83 2PY -0.12479 0.03602 -0.03857 -0.02597 -0.00345 84 2PZ -0.08794 0.08290 -0.04313 -0.02071 0.05046 85 3S -0.15514 1.84617 -0.02780 -0.26544 1.18633 86 3PX 0.49713 -0.57155 -0.12083 0.15414 -0.62654 87 3PY -0.75721 -0.29849 -0.13927 -0.01245 -0.38931 88 3PZ -0.25180 0.29511 -0.04199 -0.08361 0.13358 89 4XX -0.18921 0.02234 -0.00559 -0.07030 0.16885 90 4YY 0.36478 0.03028 -0.00701 -0.03273 0.20626 91 4ZZ -0.18389 -0.05644 0.13584 -0.05662 0.18679 92 4XY 0.07615 -0.15427 0.18497 0.01807 -0.00119 93 4XZ 0.22092 -0.11088 0.06754 0.04178 -0.05872 94 4YZ -0.09491 0.12339 -0.17095 -0.00164 0.00200 95 9 C 1S 0.00654 0.05212 -0.02011 0.02132 -0.00086 96 2S -0.09696 0.35696 0.32841 -0.35049 0.49078 97 2PX 0.12167 -0.00980 -0.02293 -0.00064 -0.00823 98 2PY 0.12828 0.00591 -0.09197 0.01530 -0.00367 99 2PZ -0.31027 -0.10850 0.17203 0.01098 -0.03385 100 3S -0.71200 -2.19314 0.31412 0.34438 -1.33097 101 3PX 0.57969 -0.09641 0.21537 0.02580 0.03104 102 3PY 0.20437 1.00291 -0.07254 -0.22750 0.79717 103 3PZ -1.32191 0.06897 0.12040 -0.14593 0.02907 104 4XX 0.20191 -0.04282 -0.10838 0.15671 -0.15626 105 4YY -0.06384 0.29898 -0.37353 0.12178 -0.12695 106 4ZZ -0.21683 -0.32924 0.32835 0.15184 -0.18109 107 4XY -0.24048 -0.02012 -0.00176 -0.00229 -0.00917 108 4XZ -0.06499 0.27452 -0.27240 -0.01695 0.08233 109 4YZ 0.56791 -0.01072 -0.00942 0.02033 0.01425 110 10 C 1S -0.00195 -0.03544 0.04250 0.01060 0.02360 111 2S 0.01621 0.24364 0.02639 -0.10529 -0.29312 112 2PX 0.06395 0.00048 -0.00420 -0.01508 0.03563 113 2PY 0.40648 -0.03705 0.05016 0.00436 -0.02155 114 2PZ -0.24616 -0.10813 0.05051 0.02219 -0.05313 115 3S 0.21728 1.38472 -1.17667 -0.05951 0.98260 116 3PX 0.16112 0.34334 -0.13376 -0.01862 0.10240 117 3PY 1.38239 -0.31107 0.32701 -0.00319 -0.27357 118 3PZ -0.97371 -0.62986 0.45382 0.03597 -0.48248 119 4XX 0.00467 -0.24450 0.22838 0.06159 0.06536 120 4YY -0.64559 0.23452 -0.28333 0.04521 0.22200 121 4ZZ 0.62319 -0.15374 0.09389 0.01952 0.18853 122 4XY 0.13825 0.05685 -0.14532 0.01290 0.00191 123 4XZ -0.18776 0.05256 -0.07169 0.02763 -0.03240 124 4YZ -0.36642 -0.47013 0.54617 0.00450 -0.02982 125 11 C 1S 0.00195 0.03543 -0.04250 0.01062 -0.02471 126 2S -0.01621 -0.24352 -0.02634 -0.10566 0.30086 127 2PX -0.06386 -0.00051 0.00423 -0.01505 -0.03550 128 2PY 0.40660 -0.03698 0.05014 -0.00432 -0.02120 129 2PZ 0.24599 0.10811 -0.05055 0.02217 0.05300 130 3S -0.21733 -1.38466 1.17674 -0.05880 -0.97997 131 3PX -0.16076 -0.34344 0.13392 -0.01879 -0.10285 132 3PY 1.38290 -0.31083 0.32670 0.00336 -0.27388 133 3PZ 0.97311 0.63003 -0.45396 0.03577 0.48307 134 4XX -0.00462 0.24450 -0.22847 0.06166 -0.06972 135 4YY 0.64525 -0.23494 0.28381 0.04541 -0.22614 136 4ZZ -0.62291 0.15411 -0.09430 0.01969 -0.19289 137 4XY 0.13859 0.05670 -0.14513 -0.01291 0.00186 138 4XZ 0.18764 -0.05274 0.07186 0.02764 0.03243 139 4YZ -0.36711 -0.46991 0.54598 -0.00453 -0.02978 140 12 C 1S -0.00653 -0.05212 0.02011 0.02132 0.00011 141 2S 0.09700 -0.35703 -0.32848 -0.35040 -0.48618 142 2PX -0.12166 0.00979 0.02292 -0.00068 0.00836 143 2PY 0.12846 0.00596 -0.09205 -0.01532 -0.00336 144 2PZ 0.31022 0.10850 -0.17198 0.01096 0.03413 145 3S 0.71190 2.19337 -0.31398 0.34416 1.33280 146 3PX -0.57985 0.09666 -0.21540 0.02614 -0.03056 147 3PY 0.20504 1.00286 -0.07262 0.22741 0.79715 148 3PZ 1.32184 -0.06967 -0.12059 -0.14616 -0.03018 149 4XX -0.20202 0.04287 0.10834 0.15669 0.15366 150 4YY 0.06440 -0.29897 0.37355 0.12171 0.12398 151 4ZZ 0.21638 0.32921 -0.32830 0.15182 0.17885 152 4XY -0.24046 -0.02032 -0.00153 0.00230 -0.00893 153 4XZ 0.06518 -0.27454 0.27249 -0.01694 -0.08279 154 4YZ 0.56798 -0.01038 -0.00986 -0.02034 0.01420 155 13 C 1S -0.00079 0.04246 -0.01463 -0.00348 -0.01469 156 2S 0.02984 0.23157 0.15362 0.15350 0.53446 157 2PX -0.07580 0.06195 -0.06475 0.01319 -0.00700 158 2PY -0.12473 0.03599 -0.03853 0.02595 -0.00327 159 2PZ 0.08800 -0.08294 0.04313 -0.02071 -0.05050 160 3S 0.15525 -1.84640 0.02766 -0.26553 -1.18319 161 3PX -0.49727 0.57166 0.12091 0.15402 0.62727 162 3PY -0.75703 -0.29868 -0.13924 0.01251 -0.38965 163 3PZ 0.25224 -0.29490 0.04212 -0.08376 -0.13360 164 4XX 0.18926 -0.02242 0.00563 -0.07033 -0.17388 165 4YY -0.36490 -0.03013 0.00680 -0.03272 -0.21057 166 4ZZ 0.18394 0.05636 -0.13571 -0.05663 -0.19174 167 4XY 0.07596 -0.15423 0.18494 -0.01805 -0.00113 168 4XZ -0.22099 0.11097 -0.06767 0.04179 0.05870 169 4YZ -0.09455 0.12343 -0.17103 0.00163 0.00194 170 14 H 1S -0.01128 -0.01644 -0.00714 0.00449 -0.00924 171 2S -0.03330 0.02634 0.06461 -0.02364 0.18321 172 15 H 1S 0.01990 -0.12495 0.16485 -0.01650 0.00075 173 2S -0.04838 -0.11955 -0.09066 0.10144 -0.20478 174 16 H 1S -0.01991 0.12493 -0.16489 -0.01645 -0.00034 175 2S 0.04837 0.11951 0.09061 0.10144 0.20405 176 17 H 1S -0.02204 0.07026 0.10050 0.03220 0.12436 177 2S -0.02852 0.04622 -0.10959 -0.02977 -0.03762 178 18 H 1S 0.00508 -0.21474 0.21445 0.00759 0.02702 179 2S -0.02161 -0.06649 -0.00715 -0.00074 -0.14087 180 19 H 1S -0.00507 0.21471 -0.21445 0.00767 -0.02661 181 2S 0.02162 0.06647 0.00715 -0.00078 0.13965 182 20 H 1S -0.08598 -0.13722 -0.10025 0.08419 0.01901 183 2S -0.01990 -0.20335 -0.21246 -0.07809 -0.50184 184 21 H 1S 0.08594 0.13721 0.10024 0.08415 -0.01845 185 2S 0.01982 0.20338 0.21246 -0.07793 0.50078 186 22 H 1S 0.01128 0.01646 0.00714 0.00453 0.00975 187 2S 0.03329 -0.02639 -0.06465 -0.02356 -0.18471 188 23 H 1S 0.02204 -0.07024 -0.10047 0.03224 -0.12384 189 2S 0.02854 -0.04616 0.10963 -0.02978 0.03659 181 182 183 184 185 V V V V V Eigenvalues -- 4.12770 4.22308 4.28841 4.36074 4.37985 1 1 C 1S 0.06788 -0.06152 -0.42864 -0.17059 0.00011 2 2S -0.26767 0.31339 2.39262 1.13087 -0.00063 3 2PX -0.01376 -0.00854 -0.14979 -0.07002 0.00005 4 2PY -0.00018 -0.00001 0.00006 0.00002 -0.00598 5 2PZ 0.00849 -0.01767 0.07114 0.00902 0.00000 6 3S -0.74340 0.52698 2.26400 0.82102 -0.00058 7 3PX -0.18677 0.12132 0.02005 -0.02638 -0.00004 8 3PY -0.00128 -0.00011 0.00008 -0.00004 -0.17724 9 3PZ 0.13642 0.02837 -0.14182 0.17709 -0.00008 10 4XX 0.20201 -0.22670 -1.67889 -0.75713 0.00045 11 4YY 0.24035 -0.23845 -1.86095 -0.78473 0.00048 12 4ZZ 0.23540 -0.22950 -1.60922 -0.67879 0.00043 13 4XY 0.00036 0.00004 0.00001 0.00002 0.03137 14 4XZ 0.03814 -0.01912 0.03392 0.05068 -0.00001 15 4YZ -0.00002 0.00000 -0.00001 0.00000 -0.01146 16 2 C 1S -0.18335 0.10047 0.09053 -0.27585 0.12030 17 2S 1.21091 -0.54776 -0.32782 1.45153 -0.95931 18 2PX 0.05629 -0.00607 -0.00606 0.02189 -0.01408 19 2PY -0.07527 0.05433 -0.01801 -0.04595 -0.08734 20 2PZ -0.02642 -0.00181 0.03048 -0.09478 0.02037 21 3S 0.34400 -0.35523 -0.20488 1.13161 -0.45487 22 3PX 0.01303 -0.20424 0.06643 0.03533 0.26276 23 3PY 0.02958 -0.09940 0.20180 0.04222 -0.03024 24 3PZ -0.08486 0.15610 -0.12771 0.20001 0.05467 25 4XX -0.75913 0.37084 0.27065 -1.08541 0.58707 26 4YY -0.66679 0.34361 0.26050 -0.94503 0.65286 27 4ZZ -0.74048 0.40131 0.32007 -1.06043 0.53465 28 4XY 0.02144 -0.03176 -0.01098 0.03347 -0.03564 29 4XZ 0.03349 -0.05190 0.02877 0.05809 -0.01312 30 4YZ 0.00122 0.01905 -0.02275 0.00513 0.00504 31 3 C 1S -0.18278 0.10049 0.09046 -0.27590 -0.12022 32 2S 1.20516 -0.54803 -0.32718 1.45199 0.95889 33 2PX 0.05523 -0.00614 -0.00598 0.02189 0.01407 34 2PY 0.07597 -0.05430 0.01795 0.04589 -0.08736 35 2PZ -0.02604 -0.00177 0.03044 -0.09477 -0.02032 36 3S 0.36368 -0.35354 -0.20611 1.13152 0.45446 37 3PX 0.00332 -0.20516 0.06702 0.03544 -0.26276 38 3PY -0.02552 0.09971 -0.20208 -0.04250 -0.03016 39 3PZ -0.07321 0.15698 -0.12854 0.19967 -0.05475 40 4XX -0.75597 0.37100 0.27027 -1.08569 -0.58675 41 4YY -0.66326 0.34375 0.26010 -0.94536 -0.65260 42 4ZZ -0.73779 0.40142 0.31973 -1.06065 -0.53437 43 4XY -0.02147 0.03174 0.01095 -0.03349 -0.03561 44 4XZ 0.03245 -0.05197 0.02885 0.05813 0.01309 45 4YZ -0.00118 -0.01905 0.02276 -0.00515 0.00505 46 4 H 1S 0.02029 0.01063 0.05887 0.05654 -0.00003 47 2S 0.08307 -0.04001 -0.53091 -0.14932 0.00009 48 5 H 1S 0.00291 -0.00853 0.09798 0.01494 -0.00001 49 2S 0.05659 -0.11198 -0.43826 -0.26352 0.00017 50 6 O 1S -0.02939 0.02769 0.08769 0.05962 0.09824 51 2S -0.07511 0.07157 -0.03073 0.03471 0.08370 52 2PX 0.04521 -0.03051 -0.04023 0.03319 0.03979 53 2PY -0.01047 0.00980 0.06796 0.05891 0.05572 54 2PZ -0.01374 0.00785 0.01259 -0.02925 -0.01998 55 3S 0.50555 -0.50921 -0.92844 -0.87209 -1.11498 56 3PX 0.01162 -0.04642 -0.04672 -0.07121 -0.00047 57 3PY 0.16732 -0.13666 0.07230 -0.02209 -0.12688 58 3PZ -0.07307 0.05833 0.05925 -0.04060 0.01698 59 4XX -0.04210 0.05068 0.32261 0.29628 0.36341 60 4YY -0.09111 0.09592 0.51921 0.26064 0.33322 61 4ZZ -0.06472 0.07007 0.22695 0.23744 0.36627 62 4XY 0.04558 -0.04988 -0.18210 -0.03608 0.02559 63 4XZ -0.08142 0.05307 -0.02574 -0.12286 -0.04400 64 4YZ -0.04603 0.03492 0.07170 -0.03702 -0.02141 65 7 O 1S -0.03208 0.02746 0.08784 0.05957 -0.09830 66 2S -0.07937 0.07117 -0.03046 0.03470 -0.08373 67 2PX 0.04489 -0.03056 -0.04019 0.03319 -0.03980 68 2PY 0.01156 -0.00969 -0.06797 -0.05887 0.05576 69 2PZ -0.01348 0.00788 0.01257 -0.02926 0.02000 70 3S 0.54288 -0.50591 -0.93070 -0.87172 1.11577 71 3PX 0.01738 -0.04591 -0.04712 -0.07127 0.00055 72 3PY -0.17318 0.13616 -0.07189 0.02208 -0.12687 73 3PZ -0.07725 0.05798 0.05953 -0.04057 -0.01697 74 4XX -0.04980 0.05000 0.32301 0.29606 -0.36365 75 4YY -0.09954 0.09516 0.51965 0.26046 -0.33353 76 4ZZ -0.07391 0.06925 0.22745 0.23726 -0.36647 77 4XY -0.04655 0.04980 0.18217 0.03610 0.02551 78 4XZ -0.08307 0.05295 -0.02561 -0.12283 0.04405 79 4YZ 0.04683 -0.03486 -0.07175 0.03702 -0.02141 80 8 C 1S -0.16661 -0.27406 -0.01242 0.03686 0.14540 81 2S 1.05995 1.43553 0.07962 -0.21208 -0.92107 82 2PX -0.00381 0.02894 0.00400 -0.03261 -0.03208 83 2PY -0.02772 -0.00366 -0.00605 0.00004 -0.04597 84 2PZ -0.00028 -0.01930 0.01526 -0.02698 0.00133 85 3S 0.44726 1.16024 0.14581 -0.11261 -0.17841 86 3PX 0.08889 -0.06476 -0.03731 0.07538 -0.10591 87 3PY 0.03954 0.08227 0.05316 -0.01193 -0.05409 88 3PZ -0.04885 0.02885 -0.03539 0.11942 0.31039 89 4XX -0.67075 -1.04114 -0.04453 0.13876 0.57991 90 4YY -0.57922 -0.90626 -0.04615 0.13132 0.66218 91 4ZZ -0.66537 -1.02879 -0.05368 0.14435 0.54361 92 4XY -0.00555 -0.02545 -0.00110 0.01229 0.02345 93 4XZ -0.00002 -0.03210 0.01157 -0.01208 0.02698 94 4YZ 0.00890 0.00799 0.00244 -0.00568 -0.03011 95 9 C 1S -0.10293 -0.11092 0.00695 0.03330 0.19967 96 2S 0.63039 0.56335 -0.06305 -0.05325 -0.75224 97 2PX 0.02047 0.05657 0.00889 0.00102 -0.02358 98 2PY -0.04704 0.03483 -0.02490 0.01996 -0.05241 99 2PZ 0.05389 -0.12197 0.04170 -0.05468 -0.08303 100 3S 0.21958 0.59002 -0.18273 -0.07772 -1.41514 101 3PX 0.02606 -0.18207 -0.07235 0.08912 -0.07511 102 3PY -0.01539 -0.05894 -0.00160 0.01348 0.65995 103 3PZ -0.05924 0.21464 0.05941 0.09817 -0.04536 104 4XX -0.35736 -0.33513 0.04022 0.04417 0.69421 105 4YY -0.40531 -0.44964 0.03335 0.11976 0.64309 106 4ZZ -0.28503 -0.45951 0.10200 0.00842 0.55240 107 4XY -0.03070 -0.04265 0.02451 -0.02965 0.02061 108 4XZ -0.07331 -0.01770 -0.01900 -0.00581 0.10657 109 4YZ -0.00652 0.11336 -0.04781 0.03085 0.03356 110 10 C 1S -0.19048 0.18090 -0.13465 0.18653 0.20256 111 2S 1.30430 -0.98047 0.76632 -0.99316 -1.24558 112 2PX 0.01574 0.02947 0.00637 -0.02437 -0.02511 113 2PY -0.05775 0.05008 -0.03798 0.02333 -0.15018 114 2PZ -0.00222 -0.11868 0.06638 -0.06857 -0.03160 115 3S 0.42490 -0.86330 0.39987 -0.65988 -0.31044 116 3PX -0.04845 -0.03742 -0.01647 0.04639 0.23218 117 3PY 0.06578 -0.04955 -0.01275 0.00374 0.07458 118 3PZ 0.06632 0.23179 -0.07179 0.11514 -0.35736 119 4XX -0.74280 0.69575 -0.51552 0.70882 0.78068 120 4YY -0.70294 0.61080 -0.47270 0.63345 0.97512 121 4ZZ -0.76351 0.75214 -0.54264 0.71449 0.76665 122 4XY 0.00399 0.02516 0.00237 -0.01241 -0.02193 123 4XZ 0.01024 -0.01207 0.02124 -0.03392 0.00277 124 4YZ 0.00268 -0.04901 0.01553 0.00418 -0.01332 125 11 C 1S -0.19033 0.18097 -0.13476 0.18635 -0.20254 126 2S 1.30245 -0.98098 0.76713 -0.99201 1.24548 127 2PX 0.01600 0.02947 0.00634 -0.02439 0.02506 128 2PY 0.05787 -0.05009 0.03792 -0.02345 -0.15016 129 2PZ -0.00261 -0.11868 0.06642 -0.06849 0.03165 130 3S 0.43149 -0.86278 0.39964 -0.65935 0.31027 131 3PX -0.04779 -0.03728 -0.01643 0.04632 -0.23220 132 3PY -0.06393 0.04980 0.01275 -0.00363 0.07480 133 3PZ 0.06314 0.23134 -0.07153 0.11528 0.35740 134 4XX -0.74242 0.69599 -0.51593 0.70817 -0.78059 135 4YY -0.70153 0.61123 -0.47333 0.63252 -0.97505 136 4ZZ -0.76231 0.75240 -0.54312 0.71373 -0.76655 137 4XY -0.00397 -0.02520 -0.00234 0.01239 -0.02201 138 4XZ 0.01003 -0.01208 0.02126 -0.03390 -0.00276 139 4YZ -0.00252 0.04910 -0.01560 -0.00419 -0.01322 140 12 C 1S -0.10294 -0.11087 0.00689 0.03329 -0.19968 141 2S 0.63370 0.56333 -0.06312 -0.05330 0.75223 142 2PX 0.02041 0.05657 0.00892 0.00101 0.02357 143 2PY 0.04708 -0.03489 0.02493 -0.01997 -0.05238 144 2PZ 0.05367 -0.12199 0.04175 -0.05457 0.08305 145 3S 0.21065 0.58893 -0.18173 -0.07748 1.41529 146 3PX 0.02633 -0.18208 -0.07250 0.08910 0.07517 147 3PY 0.01001 0.05849 0.00212 -0.01321 0.66001 148 3PZ -0.05905 0.21454 0.05944 0.09828 0.04511 149 4XX -0.35840 -0.33499 0.04011 0.04414 -0.69419 150 4YY -0.40618 -0.44961 0.03331 0.11974 -0.64311 151 4ZZ -0.28627 -0.45933 0.10194 0.00854 -0.55247 152 4XY 0.03071 0.04263 -0.02453 0.02964 0.02057 153 4XZ -0.07277 -0.01767 -0.01908 -0.00587 -0.10659 154 4YZ 0.00652 -0.11338 0.04788 -0.03081 0.03361 155 13 C 1S -0.16649 -0.27402 -0.01250 0.03695 -0.14547 156 2S 1.05614 1.43504 0.08036 -0.21250 0.92141 157 2PX -0.00374 0.02894 0.00400 -0.03260 0.03210 158 2PY 0.02775 0.00366 0.00603 -0.00004 -0.04598 159 2PZ 0.00006 -0.01927 0.01523 -0.02698 -0.00132 160 3S 0.45517 1.16084 0.14548 -0.11339 0.17870 161 3PX 0.08451 -0.06509 -0.03693 0.07533 0.10586 162 3PY -0.03688 -0.08201 -0.05343 0.01184 -0.05427 163 3PZ -0.04802 0.02903 -0.03546 0.11939 -0.31035 164 4XX -0.66950 -1.04091 -0.04489 0.13905 -0.58017 165 4YY -0.57767 -0.90602 -0.04660 0.13169 -0.66244 166 4ZZ -0.66396 -1.02857 -0.05404 0.14465 -0.54384 167 4XY 0.00557 0.02545 0.00111 -0.01229 0.02343 168 4XZ -0.00043 -0.03213 0.01160 -0.01208 -0.02700 169 4YZ -0.00896 -0.00805 -0.00246 0.00568 -0.03003 170 14 H 1S 0.06813 0.08774 -0.00121 -0.02110 -0.08578 171 2S -0.19277 -0.25778 0.00898 -0.04886 0.15899 172 15 H 1S 0.05960 0.04755 0.00786 -0.02034 -0.08242 173 2S -0.08621 -0.12402 0.01695 0.03328 -0.05236 174 16 H 1S 0.05961 0.04752 0.00785 -0.02033 0.08243 175 2S -0.08759 -0.12413 0.01705 0.03336 0.05236 176 17 H 1S 0.06593 0.07178 -0.00418 0.00005 0.02485 177 2S -0.15130 -0.27597 -0.06131 0.13387 -0.20272 178 18 H 1S 0.07589 -0.05784 0.06032 -0.08987 0.04493 179 2S -0.19340 0.08320 -0.09702 0.16669 -0.26642 180 19 H 1S 0.07607 -0.05782 0.06024 -0.08993 -0.04493 181 2S -0.19432 0.08302 -0.09692 0.16688 0.26640 182 20 H 1S 0.08549 -0.01535 -0.08029 0.09935 0.05365 183 2S -0.17725 0.25295 -0.01551 -0.23764 -0.12495 184 21 H 1S 0.08557 -0.01535 -0.08031 0.09938 -0.05364 185 2S -0.18072 0.25270 -0.01523 -0.23737 0.12502 186 22 H 1S 0.06808 0.08770 -0.00118 -0.02108 0.08581 187 2S -0.19143 -0.25766 0.00878 -0.04875 -0.15903 188 23 H 1S 0.06680 0.07185 -0.00427 0.00007 -0.02484 189 2S -0.15156 -0.27601 -0.06120 0.13374 0.20267 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60322 4.87093 1 1 C 1S -0.04506 0.00003 -0.00001 -0.00003 2 2S 0.21398 -0.00020 0.00005 0.00009 3 2PX -0.05542 0.00000 0.00001 -0.00002 4 2PY 0.00000 0.00110 -0.02508 0.05381 5 2PZ 0.00665 0.00002 -0.00001 -0.00001 6 3S -0.03326 -0.00044 0.00040 0.00016 7 3PX -0.02988 -0.00012 0.00011 0.00007 8 3PY 0.00000 -0.06112 -0.10464 0.04673 9 3PZ 0.10189 -0.00009 -0.00005 0.00008 10 4XX -0.18174 0.00014 -0.00005 -0.00009 11 4YY -0.15408 0.00015 -0.00008 -0.00009 12 4ZZ -0.17139 0.00013 -0.00004 -0.00010 13 4XY 0.00000 -0.00814 0.02066 -0.02153 14 4XZ -0.00266 -0.00001 0.00000 0.00000 15 4YZ 0.00000 -0.01135 0.00287 0.00287 16 2 C 1S 0.03355 0.04670 0.31059 -0.18575 17 2S 0.05320 -0.23206 -1.25866 0.07121 18 2PX 0.01415 0.00465 0.00588 -0.07544 19 2PY -0.01683 -0.02114 -0.14748 0.04651 20 2PZ 0.00967 -0.02958 0.10661 -0.04504 21 3S -0.59245 -0.11343 -3.68896 4.80571 22 3PX 0.01165 -0.53536 0.13444 -0.43901 23 3PY -0.09412 -0.21276 0.93500 -1.07412 24 3PZ -0.24080 0.51695 -0.73545 1.72946 25 4XX 0.03738 0.17833 1.10328 -0.39248 26 4YY 0.07335 0.23386 1.31676 -0.58782 27 4ZZ 0.07160 0.17603 1.09330 -0.47042 28 4XY -0.02967 -0.01088 0.00411 -0.00299 29 4XZ -0.01267 -0.05362 -0.02105 -0.01959 30 4YZ -0.01692 0.02538 0.05675 -0.02250 31 3 C 1S 0.03357 -0.04651 -0.31061 0.18577 32 2S 0.05314 0.23130 1.25872 -0.07123 33 2PX 0.01413 -0.00464 -0.00589 0.07541 34 2PY 0.01684 -0.02111 -0.14750 0.04651 35 2PZ 0.00968 0.02966 -0.10659 0.04504 36 3S -0.59272 0.11234 3.68919 -4.80566 37 3PX 0.01171 0.53544 -0.13455 0.43919 38 3PY 0.09408 -0.21287 0.93505 -1.07434 39 3PZ -0.24088 -0.51725 0.73542 -1.72924 40 4XX 0.03744 -0.17763 -1.10333 0.39252 41 4YY 0.07345 -0.23325 -1.31681 0.58785 42 4ZZ 0.07167 -0.17533 -1.09337 0.47047 43 4XY 0.02967 -0.01085 0.00412 -0.00301 44 4XZ -0.01269 0.05359 0.02104 0.01956 45 4YZ 0.01693 0.02538 0.05678 -0.02251 46 4 H 1S 0.04393 0.00000 -0.00002 0.00002 47 2S -0.00083 0.00000 -0.00003 0.00002 48 5 H 1S 0.01825 0.00003 -0.00002 -0.00001 49 2S -0.07026 0.00010 -0.00002 -0.00007 50 6 O 1S -0.05021 0.00600 0.07065 -0.14314 51 2S -0.11599 -0.04435 0.10903 -0.38787 52 2PX -0.01285 0.02061 0.03440 -0.04987 53 2PY -0.01936 0.01522 0.04155 -0.05879 54 2PZ 0.01894 0.00465 -0.03698 0.02494 55 3S 0.80849 0.22701 -1.35958 2.85317 56 3PX 0.10601 0.10700 -0.14829 0.66255 57 3PY 0.15833 0.03429 -0.16463 0.41685 58 3PZ -0.09113 -0.11122 0.05967 -0.29693 59 4XX -0.14953 0.06076 0.26283 -0.37543 60 4YY -0.12388 0.02395 0.25082 -0.46336 61 4ZZ -0.18380 0.03954 0.28011 -0.50521 62 4XY -0.01555 0.02522 0.05483 0.03118 63 4XZ -0.01550 -0.02934 -0.11928 -0.01065 64 4YZ 0.00830 -0.02746 -0.03852 -0.01418 65 7 O 1S -0.05021 -0.00610 -0.07059 0.14316 66 2S -0.11600 0.04416 -0.10892 0.38791 67 2PX -0.01285 -0.02065 -0.03440 0.04989 68 2PY 0.01937 0.01529 0.04152 -0.05878 69 2PZ 0.01893 -0.00463 0.03700 -0.02494 70 3S 0.80847 -0.22545 1.35861 -2.85361 71 3PX 0.10600 -0.10686 0.14825 -0.66261 72 3PY -0.15835 0.03401 -0.16442 0.41687 73 3PZ -0.09112 0.11128 -0.05967 0.29699 74 4XX -0.14953 -0.06112 -0.26258 0.37550 75 4YY -0.12389 -0.02426 -0.25061 0.46347 76 4ZZ -0.18381 -0.03991 -0.27990 0.50526 77 4XY 0.01554 0.02521 0.05485 0.03120 78 4XZ -0.01551 0.02941 0.11928 0.01066 79 4YZ -0.00829 -0.02750 -0.03852 -0.01420 80 8 C 1S 0.15497 -0.29139 -0.11657 -0.17103 81 2S -0.79151 1.32775 0.58124 0.43156 82 2PX -0.05393 0.05424 0.04240 -0.02022 83 2PY 0.02486 0.05014 0.01609 -0.00946 84 2PZ 0.05706 -0.03211 -0.00606 -0.00109 85 3S -1.21317 2.29851 1.01353 3.92791 86 3PX 0.17608 -0.15614 -0.15121 -0.65347 87 3PY -0.10621 -0.32372 -0.04775 -0.64158 88 3PZ -0.15417 -0.00271 -0.05631 0.74988 89 4XX 0.63483 -1.02466 -0.43287 -0.51980 90 4YY 0.53384 -1.17943 -0.50566 -0.59572 91 4ZZ 0.65566 -1.01237 -0.42339 -0.54996 92 4XY -0.08112 0.00035 0.03830 0.09693 93 4XZ -0.08046 -0.02243 0.03038 0.06905 94 4YZ 0.07664 -0.02093 0.00169 -0.09885 95 9 C 1S -0.32490 -0.08628 0.02301 0.39276 96 2S 1.72545 0.30593 -0.55046 -0.87391 97 2PX 0.00027 0.02469 -0.00167 -0.04538 98 2PY 0.10201 0.06432 -0.03232 -0.21921 99 2PZ -0.01355 -0.08249 0.04370 0.00583 100 3S 2.16733 0.90371 -0.12162 -5.51866 101 3PX -0.01948 -0.15428 -0.31095 0.05248 102 3PY -0.23889 -0.30479 0.00228 2.02297 103 3PZ -0.10259 0.27117 0.03787 -0.03754 104 4XX -1.23461 -0.21789 0.24281 1.19478 105 4YY -1.24387 -0.31326 0.19378 1.21159 106 4ZZ -1.34416 -0.40393 0.32830 1.30170 107 4XY 0.03545 -0.04844 0.05217 -0.04596 108 4XZ 0.10944 -0.03199 -0.03953 -0.05680 109 4YZ 0.01711 0.10895 -0.02982 -0.00112 110 10 C 1S 0.01471 0.22760 -0.18758 -0.02358 111 2S -0.07418 -1.10116 0.87643 0.19509 112 2PX 0.03166 0.02198 -0.00760 -0.03084 113 2PY 0.08349 -0.08449 0.07770 -0.04058 114 2PZ -0.11330 -0.12291 0.10414 0.02169 115 3S -0.55653 -2.39742 1.65102 2.53589 116 3PX -0.04389 -0.12151 0.00193 0.46762 117 3PY -0.08341 0.40538 -0.52392 -0.14035 118 3PZ 0.18024 0.68159 -0.22421 -1.21901 119 4XX 0.06693 0.82438 -0.66281 -0.08815 120 4YY 0.09189 1.03177 -0.86168 -0.19207 121 4ZZ 0.16947 0.86973 -0.71352 -0.20330 122 4XY 0.02645 0.03949 0.02521 -0.04571 123 4XZ -0.03531 -0.02945 0.03316 0.02864 124 4YZ -0.13436 -0.09309 0.08400 0.13414 125 11 C 1S 0.01481 -0.22767 0.18754 0.02362 126 2S -0.07476 1.10148 -0.87629 -0.19518 127 2PX 0.03167 -0.02200 0.00764 0.03083 128 2PY -0.08351 -0.08448 0.07765 -0.04058 129 2PZ -0.11332 0.12293 -0.10415 -0.02171 130 3S -0.55759 2.39744 -1.65064 -2.53614 131 3PX -0.04401 0.12166 -0.00212 -0.46771 132 3PY 0.08332 0.40513 -0.52383 -0.13976 133 3PZ 0.18052 -0.68177 0.22429 1.21919 134 4XX 0.06732 -0.82463 0.66265 0.08826 135 4YY 0.09252 -1.03207 0.86160 0.19232 136 4ZZ 0.16980 -0.86987 0.71330 0.20334 137 4XY -0.02651 0.03941 0.02526 -0.04569 138 4XZ -0.03530 0.02940 -0.03314 -0.02861 139 4YZ 0.13446 -0.09293 0.08393 0.13415 140 12 C 1S -0.32497 0.08609 -0.02299 -0.39277 141 2S 1.72570 -0.30505 0.55046 0.87387 142 2PX 0.00027 -0.02468 0.00167 0.04532 143 2PY -0.10206 0.06431 -0.03234 -0.21923 144 2PZ -0.01356 0.08248 -0.04368 -0.00573 145 3S 2.16792 -0.90230 0.12129 5.51894 146 3PX -0.01950 0.15412 0.31105 -0.05209 147 3PY 0.23906 -0.30484 0.00214 2.02302 148 3PZ -0.10262 -0.27122 -0.03789 0.03650 149 4XX -1.23482 0.21720 -0.24278 -1.19481 150 4YY -1.24411 0.31264 -0.19377 -1.21157 151 4ZZ -1.34442 0.40311 -0.32820 -1.30172 152 4XY -0.03537 -0.04845 0.05220 -0.04592 153 4XZ 0.10943 0.03209 0.03951 0.05685 154 4YZ -0.01725 0.10899 -0.02988 -0.00121 155 13 C 1S 0.15479 0.29149 0.11662 0.17100 156 2S -0.79065 -1.32817 -0.58143 -0.43148 157 2PX -0.05392 -0.05427 -0.04243 0.02024 158 2PY -0.02485 0.05016 0.01611 -0.00947 159 2PZ 0.05704 0.03211 0.00606 0.00108 160 3S -1.21204 -2.29936 -1.01380 -3.92788 161 3PX 0.17615 0.15627 0.15126 0.65342 162 3PY 0.10625 -0.32367 -0.04775 -0.64200 163 3PZ -0.15420 0.00281 0.05635 -0.74947 164 4XX 0.63425 1.02504 0.43307 0.51973 165 4YY 0.53303 1.17973 0.50581 0.59553 166 4ZZ 0.65510 1.01279 0.42357 0.54996 167 4XY 0.08108 0.00043 0.03830 0.09692 168 4XZ -0.08053 0.02239 -0.03039 -0.06912 169 4YZ -0.07654 -0.02109 0.00165 -0.09886 170 14 H 1S -0.00550 0.02205 0.00316 -0.13583 171 2S 0.14810 -0.27652 -0.04655 -0.15716 172 15 H 1S 0.06096 0.02983 -0.02733 -0.05775 173 2S -0.29866 -0.01826 0.01171 -0.08148 174 16 H 1S 0.06098 -0.02981 0.02734 0.05772 175 2S -0.29866 0.01805 -0.01170 0.08145 176 17 H 1S -0.01553 0.01872 0.01552 0.11006 177 2S 0.16926 0.32387 0.21112 0.09263 178 18 H 1S 0.02600 0.05786 -0.05290 -0.00955 179 2S 0.00582 -0.02997 0.10351 -0.20091 180 19 H 1S 0.02605 -0.05780 0.05291 0.00953 181 2S 0.00582 0.02994 -0.10353 0.20091 182 20 H 1S 0.02199 -0.08377 0.05167 0.00400 183 2S -0.00226 -0.33561 -0.08733 -0.23152 184 21 H 1S 0.02200 0.08372 -0.05168 -0.00401 185 2S -0.00231 0.33566 0.08732 0.23157 186 22 H 1S -0.00549 -0.02205 -0.00317 0.13585 187 2S 0.14790 0.27662 0.04657 0.15713 188 23 H 1S -0.01555 -0.01872 -0.01553 -0.11006 189 2S 0.16944 -0.32374 -0.21103 -0.09262 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04988 2 2S -0.06565 0.34507 3 2PX 0.01936 -0.03142 0.38986 4 2PY 0.00000 0.00000 -0.00001 0.29479 5 2PZ -0.00689 0.01460 0.02496 0.00001 0.46078 6 3S -0.14934 0.26011 -0.06914 0.00002 0.01009 7 3PX 0.01725 -0.03493 0.12986 0.00000 -0.00350 8 3PY 0.00000 0.00001 0.00000 0.07133 0.00000 9 3PZ -0.00159 0.00459 0.00306 0.00000 0.16106 10 4XX -0.01697 -0.00182 -0.00425 0.00000 -0.01503 11 4YY -0.01319 -0.01006 0.02121 0.00000 -0.00790 12 4ZZ -0.01826 0.00097 -0.01470 0.00000 0.02219 13 4XY 0.00000 0.00000 0.00000 0.02765 0.00000 14 4XZ -0.00017 -0.00018 -0.01747 0.00000 -0.01534 15 4YZ 0.00000 0.00000 0.00000 -0.01015 0.00000 16 2 C 1S -0.00314 0.00673 0.01268 0.00315 -0.00738 17 2S 0.00638 -0.01754 -0.03068 -0.00786 0.01914 18 2PX -0.01153 0.03151 0.02353 0.03049 -0.02700 19 2PY -0.00990 0.03287 0.02100 -0.02359 -0.00819 20 2PZ 0.00088 0.00094 -0.02324 -0.03727 -0.00103 21 3S 0.00659 -0.00918 -0.04602 0.01697 0.03496 22 3PX -0.00870 0.01920 0.02154 0.02817 -0.02187 23 3PY -0.00707 0.01700 0.00388 -0.02953 0.00446 24 3PZ -0.00110 0.00907 -0.00788 -0.02185 -0.00484 25 4XX -0.00090 0.00266 0.00614 0.00295 -0.00296 26 4YY 0.00096 -0.00239 -0.00375 -0.00283 0.00195 27 4ZZ -0.00057 0.00111 0.00264 0.00155 -0.00164 28 4XY -0.00137 0.00301 0.00532 0.00802 -0.00251 29 4XZ -0.00004 -0.00068 -0.00384 0.00057 0.00166 30 4YZ 0.00181 -0.00437 -0.00547 -0.00723 0.00160 31 3 C 1S -0.00314 0.00673 0.01268 -0.00315 -0.00738 32 2S 0.00638 -0.01754 -0.03068 0.00786 0.01914 33 2PX -0.01153 0.03152 0.02354 -0.03049 -0.02700 34 2PY 0.00990 -0.03287 -0.02100 -0.02360 0.00819 35 2PZ 0.00087 0.00095 -0.02323 0.03728 -0.00104 36 3S 0.00660 -0.00918 -0.04602 -0.01696 0.03496 37 3PX -0.00870 0.01920 0.02154 -0.02816 -0.02187 38 3PY 0.00707 -0.01699 -0.00387 -0.02954 -0.00446 39 3PZ -0.00110 0.00907 -0.00787 0.02186 -0.00485 40 4XX -0.00090 0.00266 0.00614 -0.00295 -0.00296 41 4YY 0.00096 -0.00239 -0.00374 0.00283 0.00195 42 4ZZ -0.00057 0.00111 0.00264 -0.00156 -0.00164 43 4XY 0.00137 -0.00301 -0.00532 0.00802 0.00251 44 4XZ -0.00004 -0.00068 -0.00384 -0.00057 0.00166 45 4YZ -0.00181 0.00437 0.00547 -0.00723 -0.00160 46 4 H 1S -0.05869 0.11884 -0.21446 0.00001 -0.17379 47 2S -0.00826 0.02347 -0.17704 0.00000 -0.16465 48 5 H 1S -0.06049 0.12724 -0.05024 0.00001 0.27564 49 2S -0.01310 0.03867 -0.02121 0.00001 0.22745 50 6 O 1S 0.00368 -0.00203 -0.02028 0.02801 0.00805 51 2S -0.00672 0.00298 0.04950 -0.06706 -0.01876 52 2PX 0.03472 -0.07275 -0.09695 0.17481 0.03585 53 2PY -0.05993 0.13212 0.18926 -0.22061 -0.06943 54 2PZ -0.01052 0.01800 0.03491 -0.06320 -0.01029 55 3S 0.01957 -0.05251 0.03487 -0.03407 -0.01696 56 3PX 0.01126 -0.02668 -0.05642 0.07992 0.00573 57 3PY -0.03577 0.07755 0.11138 -0.13353 -0.03793 58 3PZ -0.00083 -0.00026 0.00516 -0.02252 -0.02123 59 4XX -0.00075 0.00111 -0.00913 0.00066 -0.00076 60 4YY -0.00707 0.01324 0.01504 -0.01035 -0.00493 61 4ZZ 0.00146 -0.00268 -0.00328 0.00276 0.00638 62 4XY 0.00478 -0.00903 -0.00118 0.00633 0.00326 63 4XZ 0.00071 -0.00063 0.00111 -0.00043 -0.00700 64 4YZ -0.00108 0.00217 0.00148 0.00047 0.00679 65 7 O 1S 0.00368 -0.00202 -0.02027 -0.02801 0.00805 66 2S -0.00672 0.00297 0.04950 0.06704 -0.01876 67 2PX 0.03472 -0.07275 -0.09698 -0.17480 0.03585 68 2PY 0.05991 -0.13209 -0.18924 -0.22060 0.06943 69 2PZ -0.01052 0.01800 0.03492 0.06319 -0.01031 70 3S 0.01958 -0.05251 0.03487 0.03407 -0.01697 71 3PX 0.01126 -0.02668 -0.05644 -0.07992 0.00573 72 3PY 0.03576 -0.07754 -0.11138 -0.13354 0.03793 73 3PZ -0.00084 -0.00026 0.00517 0.02251 -0.02124 74 4XX -0.00075 0.00111 -0.00913 -0.00066 -0.00076 75 4YY -0.00707 0.01324 0.01504 0.01035 -0.00493 76 4ZZ 0.00146 -0.00268 -0.00328 -0.00276 0.00638 77 4XY -0.00478 0.00903 0.00118 0.00633 -0.00326 78 4XZ 0.00071 -0.00063 0.00111 0.00044 -0.00699 79 4YZ 0.00108 -0.00217 -0.00148 0.00047 -0.00679 80 8 C 1S -0.00054 0.00146 0.00150 0.00098 -0.00051 81 2S 0.00085 -0.00316 -0.00258 -0.00132 0.00143 82 2PX -0.00145 0.00494 0.00379 0.00601 -0.00241 83 2PY 0.00078 -0.00162 -0.00213 -0.00249 0.00040 84 2PZ 0.00008 -0.00042 0.00053 0.00262 -0.00197 85 3S 0.00408 -0.01164 -0.01698 -0.00749 0.00015 86 3PX -0.00122 0.00217 0.00154 0.00584 -0.00061 87 3PY 0.00091 -0.00357 -0.00550 -0.00294 0.00067 88 3PZ 0.00031 -0.00058 -0.00191 0.00001 -0.00483 89 4XX -0.00031 0.00073 0.00097 0.00138 -0.00043 90 4YY 0.00000 -0.00023 -0.00021 -0.00013 0.00010 91 4ZZ 0.00011 -0.00036 -0.00065 -0.00087 0.00016 92 4XY 0.00001 0.00000 0.00000 0.00032 -0.00004 93 4XZ -0.00012 0.00023 0.00023 0.00014 -0.00011 94 4YZ 0.00000 -0.00009 -0.00020 0.00001 -0.00009 95 9 C 1S 0.00027 -0.00037 -0.00136 -0.00231 -0.00019 96 2S 0.00024 -0.00033 0.00248 0.00451 0.00112 97 2PX 0.00299 -0.00789 -0.01146 -0.02136 0.00273 98 2PY 0.00030 -0.00138 -0.00154 -0.00327 0.00073 99 2PZ 0.00114 -0.00188 -0.00334 -0.00770 0.00113 100 3S -0.00367 0.00582 0.01153 0.01393 0.00543 101 3PX 0.00194 -0.00378 -0.00375 -0.01395 0.00371 102 3PY 0.00126 -0.00124 -0.00221 0.00027 -0.00570 103 3PZ 0.00180 -0.00621 -0.01195 -0.01123 0.00116 104 4XX 0.00012 -0.00003 -0.00057 -0.00046 -0.00027 105 4YY 0.00016 -0.00029 0.00007 0.00011 0.00020 106 4ZZ 0.00000 0.00021 0.00019 -0.00036 0.00013 107 4XY -0.00009 0.00009 0.00001 0.00032 -0.00026 108 4XZ -0.00028 0.00103 0.00039 -0.00031 -0.00035 109 4YZ -0.00002 0.00011 0.00014 0.00006 -0.00013 110 10 C 1S -0.00021 0.00045 0.00019 0.00002 0.00043 111 2S 0.00037 -0.00093 0.00090 0.00104 0.00039 112 2PX -0.00255 0.01070 0.00183 -0.01263 0.00405 113 2PY -0.00074 0.00231 0.00183 -0.00063 -0.00065 114 2PZ -0.00130 0.00345 -0.00043 -0.00513 -0.00103 115 3S 0.00094 0.00127 0.00188 0.00091 -0.00740 116 3PX -0.00299 0.01040 0.00523 -0.00693 0.00284 117 3PY -0.00022 0.00173 0.00230 -0.00236 -0.00161 118 3PZ -0.00183 0.00465 0.00312 -0.00256 0.00213 119 4XX -0.00009 0.00005 0.00001 -0.00017 0.00037 120 4YY 0.00002 -0.00008 0.00020 0.00003 0.00024 121 4ZZ -0.00012 0.00036 0.00074 0.00073 -0.00003 122 4XY 0.00007 -0.00038 -0.00013 -0.00085 -0.00004 123 4XZ -0.00017 0.00037 0.00031 0.00048 -0.00002 124 4YZ 0.00003 -0.00012 0.00002 -0.00028 -0.00005 125 11 C 1S -0.00021 0.00045 0.00019 -0.00002 0.00043 126 2S 0.00037 -0.00093 0.00090 -0.00104 0.00038 127 2PX -0.00255 0.01070 0.00183 0.01263 0.00405 128 2PY 0.00074 -0.00231 -0.00183 -0.00063 0.00065 129 2PZ -0.00130 0.00345 -0.00043 0.00513 -0.00103 130 3S 0.00094 0.00128 0.00189 -0.00092 -0.00740 131 3PX -0.00300 0.01040 0.00523 0.00694 0.00284 132 3PY 0.00022 -0.00173 -0.00230 -0.00236 0.00161 133 3PZ -0.00183 0.00465 0.00312 0.00257 0.00212 134 4XX -0.00009 0.00005 0.00001 0.00017 0.00037 135 4YY 0.00002 -0.00008 0.00020 -0.00003 0.00024 136 4ZZ -0.00012 0.00036 0.00074 -0.00072 -0.00003 137 4XY -0.00007 0.00038 0.00013 -0.00085 0.00004 138 4XZ -0.00017 0.00037 0.00031 -0.00048 -0.00002 139 4YZ -0.00003 0.00012 -0.00002 -0.00029 0.00005 140 12 C 1S 0.00027 -0.00037 -0.00136 0.00231 -0.00019 141 2S 0.00024 -0.00033 0.00248 -0.00451 0.00112 142 2PX 0.00299 -0.00789 -0.01145 0.02135 0.00273 143 2PY -0.00030 0.00138 0.00154 -0.00326 -0.00073 144 2PZ 0.00114 -0.00187 -0.00334 0.00770 0.00114 145 3S -0.00368 0.00582 0.01152 -0.01393 0.00543 146 3PX 0.00194 -0.00377 -0.00373 0.01394 0.00371 147 3PY -0.00126 0.00123 0.00220 0.00029 0.00570 148 3PZ 0.00180 -0.00621 -0.01195 0.01123 0.00116 149 4XX 0.00012 -0.00003 -0.00057 0.00046 -0.00027 150 4YY 0.00016 -0.00029 0.00007 -0.00012 0.00020 151 4ZZ 0.00000 0.00021 0.00019 0.00036 0.00013 152 4XY 0.00009 -0.00009 -0.00001 0.00032 0.00026 153 4XZ -0.00028 0.00103 0.00039 0.00031 -0.00035 154 4YZ 0.00002 -0.00011 -0.00014 0.00006 0.00013 155 13 C 1S -0.00054 0.00146 0.00150 -0.00098 -0.00051 156 2S 0.00085 -0.00316 -0.00258 0.00131 0.00143 157 2PX -0.00145 0.00494 0.00379 -0.00601 -0.00241 158 2PY -0.00078 0.00162 0.00213 -0.00249 -0.00040 159 2PZ 0.00008 -0.00043 0.00053 -0.00263 -0.00197 160 3S 0.00408 -0.01164 -0.01697 0.00748 0.00015 161 3PX -0.00122 0.00217 0.00153 -0.00584 -0.00060 162 3PY -0.00091 0.00357 0.00550 -0.00294 -0.00067 163 3PZ 0.00031 -0.00058 -0.00192 -0.00001 -0.00483 164 4XX -0.00031 0.00073 0.00097 -0.00138 -0.00043 165 4YY 0.00000 -0.00023 -0.00021 0.00013 0.00010 166 4ZZ 0.00011 -0.00036 -0.00065 0.00087 0.00016 167 4XY -0.00001 0.00000 0.00000 0.00032 0.00004 168 4XZ -0.00012 0.00023 0.00023 -0.00014 -0.00011 169 4YZ 0.00000 0.00009 0.00020 0.00001 0.00009 170 14 H 1S -0.00085 0.00272 0.00323 0.00622 -0.00156 171 2S -0.00217 0.00712 0.00980 0.00908 -0.00119 172 15 H 1S 0.00010 -0.00067 0.00114 0.00163 0.00106 173 2S 0.00086 -0.00313 -0.00343 -0.00631 0.00331 174 16 H 1S 0.00010 -0.00067 0.00114 -0.00164 0.00106 175 2S 0.00086 -0.00313 -0.00343 0.00631 0.00330 176 17 H 1S 0.00065 -0.00191 -0.00270 0.00507 0.00138 177 2S 0.00001 0.00066 -0.00041 0.00586 -0.00251 178 18 H 1S -0.00011 -0.00046 0.00046 -0.00125 -0.00163 179 2S 0.00008 -0.00106 -0.00132 -0.00019 0.00139 180 19 H 1S -0.00012 -0.00046 0.00046 0.00125 -0.00163 181 2S 0.00008 -0.00106 -0.00132 0.00019 0.00138 182 20 H 1S -0.00639 0.01741 0.02348 -0.02366 -0.00879 183 2S -0.00664 0.01861 0.03205 -0.02339 -0.02331 184 21 H 1S -0.00639 0.01741 0.02348 0.02366 -0.00879 185 2S -0.00664 0.01861 0.03204 0.02338 -0.02331 186 22 H 1S -0.00085 0.00272 0.00323 -0.00622 -0.00156 187 2S -0.00217 0.00713 0.00980 -0.00907 -0.00119 188 23 H 1S 0.00065 -0.00191 -0.00270 -0.00507 0.00138 189 2S 0.00001 0.00066 -0.00041 -0.00586 -0.00251 6 7 8 9 10 6 3S 0.23164 7 3PX -0.03446 0.05548 8 3PY 0.00001 0.00000 0.02778 9 3PZ -0.00051 0.00131 0.00000 0.06560 10 4XX -0.00001 0.00079 0.00000 -0.00236 0.00243 11 4YY -0.01252 0.00632 0.00000 -0.00359 -0.00114 12 4ZZ 0.00474 -0.00613 0.00000 0.00600 -0.00063 13 4XY 0.00000 0.00000 0.00411 0.00000 0.00000 14 4XZ 0.00241 -0.00336 0.00000 -0.00257 0.00114 15 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 16 2 C 1S 0.01015 0.01057 0.00295 -0.00560 -0.00080 17 2S -0.01295 -0.01966 -0.00741 0.00941 0.00210 18 2PX 0.04937 -0.00274 0.03168 -0.01387 -0.00733 19 2PY 0.04940 0.01597 -0.00309 -0.00425 0.00190 20 2PZ -0.00080 -0.03448 -0.02777 -0.00636 0.00471 21 3S 0.00518 -0.02795 0.00489 0.00686 -0.00284 22 3PX 0.02305 -0.00701 0.01050 -0.01224 -0.00316 23 3PY 0.02300 -0.00176 0.00032 -0.00257 -0.00097 24 3PZ 0.01583 -0.01563 -0.00460 -0.00743 0.00061 25 4XX 0.00059 0.00036 -0.00021 -0.00345 -0.00048 26 4YY -0.00173 -0.00157 0.00093 0.00071 -0.00031 27 4ZZ 0.00098 0.00328 -0.00015 0.00177 0.00078 28 4XY 0.00263 0.00344 0.00334 -0.00021 0.00045 29 4XZ 0.00112 -0.00084 0.00257 -0.00038 -0.00076 30 4YZ -0.00502 -0.00130 -0.00314 0.00123 0.00012 31 3 C 1S 0.01015 0.01057 -0.00295 -0.00560 -0.00080 32 2S -0.01295 -0.01966 0.00741 0.00941 0.00210 33 2PX 0.04938 -0.00274 -0.03166 -0.01388 -0.00733 34 2PY -0.04940 -0.01597 -0.00310 0.00425 -0.00190 35 2PZ -0.00079 -0.03447 0.02778 -0.00637 0.00471 36 3S 0.00518 -0.02795 -0.00489 0.00687 -0.00284 37 3PX 0.02304 -0.00701 -0.01049 -0.01225 -0.00316 38 3PY -0.02300 0.00175 0.00031 0.00257 0.00097 39 3PZ 0.01583 -0.01563 0.00461 -0.00743 0.00061 40 4XX 0.00059 0.00036 0.00021 -0.00345 -0.00048 41 4YY -0.00173 -0.00157 -0.00093 0.00071 -0.00031 42 4ZZ 0.00098 0.00328 0.00015 0.00177 0.00078 43 4XY -0.00263 -0.00344 0.00334 0.00021 -0.00045 44 4XZ 0.00112 -0.00084 -0.00257 -0.00039 -0.00076 45 4YZ 0.00502 0.00130 -0.00314 -0.00123 -0.00012 46 4 H 1S 0.11414 -0.06660 0.00000 -0.04689 0.01185 47 2S 0.03155 -0.03650 0.00000 -0.02969 0.01578 48 5 H 1S 0.10518 -0.03683 0.00000 0.08870 -0.01008 49 2S 0.03136 -0.02464 0.00000 0.06330 -0.01134 50 6 O 1S 0.02965 0.00241 0.00259 -0.00277 0.00098 51 2S -0.07504 -0.00617 -0.00241 0.00520 -0.00185 52 2PX -0.04359 -0.01037 0.07798 0.04612 0.02080 53 2PY 0.09851 0.06252 -0.01593 -0.02568 0.00950 54 2PZ 0.00489 0.04479 -0.01971 0.04523 0.01053 55 3S -0.13434 -0.01248 0.00767 0.01191 -0.00485 56 3PX -0.01209 -0.00014 0.04107 0.02740 0.01458 57 3PY 0.05908 0.03573 -0.00584 -0.01357 0.00614 58 3PZ -0.00684 0.02734 -0.00579 0.02751 0.00905 59 4XX 0.00254 -0.00327 -0.00023 0.00008 0.00018 60 4YY 0.00995 0.00460 -0.00087 -0.00198 0.00064 61 4ZZ -0.00062 -0.00084 0.00006 0.00089 -0.00056 62 4XY -0.00667 0.00074 0.00320 0.00251 0.00093 63 4XZ 0.00040 0.00116 -0.00091 -0.00266 0.00004 64 4YZ 0.00166 0.00139 -0.00067 0.00418 -0.00001 65 7 O 1S 0.02965 0.00241 -0.00259 -0.00277 0.00098 66 2S -0.07504 -0.00617 0.00241 0.00519 -0.00185 67 2PX -0.04360 -0.01037 -0.07799 0.04613 0.02079 68 2PY -0.09852 -0.06254 -0.01593 0.02569 -0.00950 69 2PZ 0.00489 0.04480 0.01970 0.04522 0.01053 70 3S -0.13434 -0.01247 -0.00767 0.01191 -0.00485 71 3PX -0.01209 -0.00014 -0.04108 0.02740 0.01458 72 3PY -0.05909 -0.03574 -0.00585 0.01358 -0.00614 73 3PZ -0.00684 0.02735 0.00578 0.02751 0.00905 74 4XX 0.00254 -0.00327 0.00023 0.00008 0.00018 75 4YY 0.00995 0.00460 0.00088 -0.00198 0.00064 76 4ZZ -0.00062 -0.00084 -0.00006 0.00089 -0.00056 77 4XY 0.00667 -0.00073 0.00320 -0.00251 -0.00093 78 4XZ 0.00040 0.00116 0.00091 -0.00266 0.00004 79 4YZ -0.00166 -0.00139 -0.00067 -0.00418 0.00001 80 8 C 1S 0.00214 -0.00085 0.00014 -0.00081 -0.00030 81 2S -0.00368 0.00243 -0.00061 0.00134 0.00069 82 2PX 0.00726 -0.00254 0.00593 -0.00148 -0.00092 83 2PY -0.00446 -0.00088 -0.00186 0.00003 -0.00011 84 2PZ -0.00090 0.00502 0.00317 0.00105 0.00026 85 3S -0.01288 0.00459 0.00563 0.00581 0.00219 86 3PX 0.00265 -0.00042 0.00172 0.00013 0.00009 87 3PY -0.00541 0.00044 -0.00378 0.00114 0.00031 88 3PZ -0.00071 0.00326 0.00148 0.00193 0.00110 89 4XX 0.00106 0.00011 0.00129 -0.00064 -0.00020 90 4YY -0.00025 0.00020 -0.00032 0.00019 0.00009 91 4ZZ -0.00076 -0.00032 -0.00110 0.00051 0.00017 92 4XY -0.00002 -0.00003 0.00037 0.00001 0.00000 93 4XZ 0.00033 -0.00014 0.00001 -0.00010 -0.00003 94 4YZ -0.00014 -0.00003 0.00000 0.00010 0.00004 95 9 C 1S -0.00011 -0.00091 -0.00177 0.00031 0.00038 96 2S -0.00143 0.00222 0.00298 -0.00114 -0.00037 97 2PX -0.01462 -0.00299 -0.02406 0.01038 0.00278 98 2PY -0.00083 -0.00133 -0.00635 0.00087 0.00051 99 2PZ -0.00543 -0.00393 -0.01165 0.00565 0.00110 100 3S 0.00443 0.00017 0.00334 -0.00744 -0.00272 101 3PX -0.00693 -0.00163 -0.01834 0.00652 0.00165 102 3PY -0.00087 0.00250 -0.00134 0.00362 0.00214 103 3PZ -0.00893 -0.00282 -0.01094 0.00587 0.00122 104 4XX 0.00036 -0.00002 0.00026 0.00012 0.00011 105 4YY -0.00018 0.00014 -0.00009 0.00009 0.00000 106 4ZZ 0.00015 -0.00032 -0.00034 0.00010 -0.00001 107 4XY 0.00023 0.00004 0.00020 -0.00030 -0.00007 108 4XZ 0.00132 -0.00112 -0.00033 -0.00019 -0.00008 109 4YZ 0.00028 0.00004 0.00009 -0.00027 -0.00004 110 10 C 1S 0.00163 0.00074 -0.00013 0.00020 -0.00009 111 2S -0.00175 -0.00010 0.00005 -0.00050 -0.00044 112 2PX 0.00662 -0.02492 -0.01588 0.00430 -0.00043 113 2PY 0.00143 -0.00074 -0.00147 -0.00234 -0.00025 114 2PZ 0.00527 -0.00663 -0.00357 -0.00296 -0.00041 115 3S 0.00126 0.00035 0.00330 0.00191 0.00160 116 3PX 0.00936 -0.01783 -0.00999 -0.00055 -0.00123 117 3PY 0.00196 -0.00139 -0.00365 -0.00216 -0.00034 118 3PZ 0.00541 -0.00727 -0.00532 -0.00404 -0.00156 119 4XX 0.00004 0.00007 -0.00030 0.00023 0.00007 120 4YY -0.00007 -0.00005 -0.00019 -0.00008 -0.00006 121 4ZZ 0.00060 0.00013 0.00077 -0.00071 -0.00019 122 4XY -0.00040 0.00075 -0.00114 0.00007 0.00006 123 4XZ 0.00059 -0.00012 0.00051 -0.00021 -0.00005 124 4YZ -0.00008 0.00037 -0.00010 -0.00012 -0.00002 125 11 C 1S 0.00163 0.00074 0.00013 0.00020 -0.00009 126 2S -0.00175 -0.00010 -0.00005 -0.00050 -0.00044 127 2PX 0.00663 -0.02492 0.01589 0.00430 -0.00043 128 2PY -0.00143 0.00074 -0.00148 0.00233 0.00025 129 2PZ 0.00527 -0.00663 0.00358 -0.00296 -0.00041 130 3S 0.00125 0.00035 -0.00330 0.00191 0.00161 131 3PX 0.00936 -0.01784 0.01000 -0.00055 -0.00123 132 3PY -0.00196 0.00139 -0.00366 0.00216 0.00034 133 3PZ 0.00541 -0.00727 0.00533 -0.00404 -0.00156 134 4XX 0.00004 0.00007 0.00030 0.00023 0.00007 135 4YY -0.00007 -0.00005 0.00019 -0.00008 -0.00006 136 4ZZ 0.00060 0.00013 -0.00076 -0.00071 -0.00019 137 4XY 0.00040 -0.00075 -0.00114 -0.00007 -0.00006 138 4XZ 0.00059 -0.00012 -0.00051 -0.00021 -0.00005 139 4YZ 0.00008 -0.00037 -0.00010 0.00012 0.00002 140 12 C 1S -0.00011 -0.00091 0.00177 0.00031 0.00038 141 2S -0.00143 0.00222 -0.00298 -0.00114 -0.00037 142 2PX -0.01461 -0.00299 0.02405 0.01038 0.00278 143 2PY 0.00083 0.00133 -0.00635 -0.00087 -0.00051 144 2PZ -0.00542 -0.00393 0.01165 0.00565 0.00110 145 3S 0.00443 0.00018 -0.00333 -0.00744 -0.00272 146 3PX -0.00691 -0.00163 0.01834 0.00651 0.00165 147 3PY 0.00086 -0.00250 -0.00134 -0.00362 -0.00214 148 3PZ -0.00892 -0.00282 0.01094 0.00587 0.00122 149 4XX 0.00036 -0.00002 -0.00026 0.00012 0.00011 150 4YY -0.00018 0.00014 0.00009 0.00009 0.00000 151 4ZZ 0.00015 -0.00032 0.00034 0.00010 -0.00001 152 4XY -0.00023 -0.00005 0.00020 0.00030 0.00007 153 4XZ 0.00132 -0.00112 0.00033 -0.00019 -0.00008 154 4YZ -0.00028 -0.00004 0.00009 0.00027 0.00004 155 13 C 1S 0.00214 -0.00085 -0.00014 -0.00081 -0.00030 156 2S -0.00369 0.00243 0.00061 0.00134 0.00069 157 2PX 0.00726 -0.00254 -0.00593 -0.00148 -0.00092 158 2PY 0.00446 0.00088 -0.00186 -0.00003 0.00011 159 2PZ -0.00090 0.00502 -0.00317 0.00105 0.00026 160 3S -0.01289 0.00460 -0.00564 0.00581 0.00219 161 3PX 0.00264 -0.00042 -0.00172 0.00013 0.00008 162 3PY 0.00542 -0.00044 -0.00378 -0.00114 -0.00031 163 3PZ -0.00071 0.00326 -0.00148 0.00193 0.00110 164 4XX 0.00106 0.00011 -0.00129 -0.00064 -0.00020 165 4YY -0.00024 0.00020 0.00032 0.00019 0.00009 166 4ZZ -0.00076 -0.00032 0.00110 0.00051 0.00017 167 4XY 0.00002 0.00003 0.00037 -0.00001 0.00000 168 4XZ 0.00033 -0.00014 -0.00001 -0.00010 -0.00003 169 4YZ 0.00014 0.00003 0.00000 -0.00010 -0.00004 170 14 H 1S 0.00387 -0.00004 0.00696 -0.00186 -0.00081 171 2S 0.00947 -0.00267 0.01009 -0.00585 -0.00244 172 15 H 1S -0.00023 0.00044 -0.00108 -0.00048 -0.00008 173 2S -0.00303 -0.00209 -0.00436 0.00068 -0.00033 174 16 H 1S -0.00023 0.00045 0.00107 -0.00048 -0.00008 175 2S -0.00303 -0.00209 0.00436 0.00068 -0.00033 176 17 H 1S -0.00318 -0.00186 0.00537 0.00103 0.00052 177 2S -0.00051 -0.00212 0.00797 0.00149 0.00096 178 18 H 1S 0.00060 0.00267 -0.00270 -0.00339 -0.00036 179 2S -0.00064 0.00264 -0.00379 -0.00047 -0.00001 180 19 H 1S 0.00060 0.00267 0.00270 -0.00339 -0.00036 181 2S -0.00064 0.00264 0.00379 -0.00047 -0.00001 182 20 H 1S 0.02692 0.01897 -0.01603 0.00210 0.00020 183 2S 0.02466 0.02623 -0.01283 0.00069 0.00292 184 21 H 1S 0.02691 0.01897 0.01603 0.00210 0.00020 185 2S 0.02466 0.02623 0.01283 0.00069 0.00292 186 22 H 1S 0.00387 -0.00003 -0.00696 -0.00186 -0.00081 187 2S 0.00947 -0.00267 -0.01009 -0.00585 -0.00244 188 23 H 1S -0.00318 -0.00186 -0.00537 0.00103 0.00052 189 2S -0.00051 -0.00211 -0.00797 0.00149 0.00096 11 12 13 14 15 11 4YY 0.00355 12 4ZZ -0.00161 0.00259 13 4XY 0.00000 0.00000 0.00351 14 4XZ -0.00048 -0.00084 0.00000 0.00234 15 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00183 16 2 C 1S 0.00216 -0.00173 -0.00068 0.00080 0.00033 17 2S -0.00472 0.00371 0.00166 -0.00198 -0.00056 18 2PX 0.00926 -0.00745 -0.00086 0.00589 0.00625 19 2PY -0.00493 0.00112 -0.00201 0.00055 0.00076 20 2PZ -0.00646 0.00215 0.00226 -0.00268 0.00037 21 3S -0.00306 0.00512 0.00068 -0.00164 -0.00114 22 3PX 0.00456 -0.00389 0.00386 0.00126 0.00307 23 3PY -0.00140 0.00126 -0.00347 -0.00087 0.00150 24 3PZ -0.00241 0.00064 -0.00208 -0.00070 0.00113 25 4XX 0.00034 0.00021 0.00027 -0.00104 -0.00104 26 4YY 0.00017 0.00013 -0.00068 0.00015 0.00032 27 4ZZ -0.00013 -0.00067 0.00053 0.00080 0.00065 28 4XY -0.00018 -0.00033 0.00051 0.00003 0.00033 29 4XZ 0.00039 0.00018 -0.00063 0.00020 0.00006 30 4YZ -0.00003 0.00020 -0.00023 0.00020 0.00011 31 3 C 1S 0.00216 -0.00173 0.00068 0.00080 -0.00033 32 2S -0.00472 0.00371 -0.00166 -0.00198 0.00056 33 2PX 0.00926 -0.00745 0.00086 0.00589 -0.00624 34 2PY 0.00493 -0.00112 -0.00201 -0.00055 0.00076 35 2PZ -0.00647 0.00215 -0.00226 -0.00268 -0.00037 36 3S -0.00306 0.00512 -0.00068 -0.00164 0.00114 37 3PX 0.00456 -0.00389 -0.00386 0.00126 -0.00307 38 3PY 0.00140 -0.00126 -0.00347 0.00087 0.00150 39 3PZ -0.00241 0.00064 0.00208 -0.00070 -0.00113 40 4XX 0.00034 0.00021 -0.00027 -0.00104 0.00104 41 4YY 0.00018 0.00013 0.00068 0.00015 -0.00032 42 4ZZ -0.00013 -0.00067 -0.00053 0.00080 -0.00065 43 4XY 0.00018 0.00033 0.00051 -0.00003 0.00033 44 4XZ 0.00039 0.00018 0.00063 0.00020 -0.00006 45 4YZ 0.00003 -0.00020 -0.00023 -0.00020 0.00012 46 4 H 1S -0.01321 -0.00194 0.00000 0.01734 0.00000 47 2S -0.01025 -0.00595 0.00000 0.01986 0.00000 48 5 H 1S -0.01175 0.01844 0.00000 -0.01000 0.00000 49 2S -0.00629 0.01675 0.00000 -0.01247 0.00000 50 6 O 1S -0.00619 0.00364 0.00596 0.00063 -0.00161 51 2S 0.01488 -0.00782 -0.01407 -0.00192 0.00407 52 2PX -0.02165 0.00453 0.00418 0.00782 -0.01287 53 2PY -0.00440 -0.00734 -0.02792 -0.00846 0.00884 54 2PZ 0.00452 -0.01646 -0.01230 0.01798 -0.02084 55 3S 0.02277 -0.01118 -0.01301 0.00160 0.00064 56 3PX -0.01357 0.00077 -0.00046 0.00694 -0.00859 57 3PY -0.00340 -0.00409 -0.01783 -0.00505 0.00509 58 3PZ 0.00144 -0.01067 -0.00716 0.01306 -0.01493 59 4XX -0.00055 0.00024 0.00004 0.00057 -0.00022 60 4YY -0.00033 -0.00056 -0.00123 -0.00071 0.00036 61 4ZZ -0.00034 0.00092 0.00065 -0.00050 0.00039 62 4XY -0.00083 0.00020 0.00007 0.00009 -0.00046 63 4XZ 0.00034 -0.00049 0.00026 0.00035 0.00001 64 4YZ 0.00022 -0.00038 -0.00008 0.00059 -0.00096 65 7 O 1S -0.00619 0.00364 -0.00596 0.00063 0.00161 66 2S 0.01488 -0.00782 0.01407 -0.00191 -0.00407 67 2PX -0.02164 0.00453 -0.00418 0.00782 0.01287 68 2PY 0.00439 0.00734 -0.02792 0.00846 0.00884 69 2PZ 0.00451 -0.01646 0.01230 0.01798 0.02083 70 3S 0.02277 -0.01118 0.01301 0.00160 -0.00064 71 3PX -0.01357 0.00077 0.00046 0.00695 0.00859 72 3PY 0.00340 0.00409 -0.01783 0.00505 0.00509 73 3PZ 0.00144 -0.01067 0.00716 0.01306 0.01493 74 4XX -0.00055 0.00024 -0.00004 0.00057 0.00022 75 4YY -0.00033 -0.00056 0.00123 -0.00071 -0.00036 76 4ZZ -0.00034 0.00092 -0.00065 -0.00050 -0.00039 77 4XY 0.00083 -0.00020 0.00007 -0.00009 -0.00046 78 4XZ 0.00034 -0.00049 -0.00026 0.00035 -0.00001 79 4YZ -0.00022 0.00038 -0.00008 -0.00059 -0.00096 80 8 C 1S 0.00022 -0.00012 0.00013 -0.00006 0.00009 81 2S -0.00059 0.00020 0.00007 0.00001 -0.00026 82 2PX 0.00083 -0.00015 -0.00021 -0.00004 -0.00002 83 2PY 0.00006 0.00007 0.00007 0.00004 0.00008 84 2PZ -0.00003 -0.00029 -0.00022 0.00048 0.00009 85 3S -0.00108 -0.00024 -0.00194 0.00197 0.00025 86 3PX -0.00010 0.00010 0.00061 -0.00010 -0.00042 87 3PY -0.00016 0.00011 0.00048 0.00035 0.00011 88 3PZ -0.00035 -0.00077 0.00010 0.00125 0.00107 89 4XX 0.00015 -0.00003 -0.00004 -0.00006 -0.00010 90 4YY -0.00006 0.00001 0.00004 0.00001 0.00003 91 4ZZ -0.00011 -0.00001 0.00009 0.00008 0.00009 92 4XY 0.00001 -0.00001 -0.00002 0.00001 0.00000 93 4XZ 0.00003 -0.00002 0.00003 -0.00001 0.00001 94 4YZ -0.00001 -0.00002 0.00001 0.00004 0.00003 95 9 C 1S -0.00008 -0.00012 0.00018 0.00032 0.00046 96 2S 0.00011 0.00031 -0.00052 -0.00043 -0.00087 97 2PX -0.00156 -0.00052 0.00176 0.00163 0.00279 98 2PY -0.00022 -0.00016 0.00062 0.00015 0.00053 99 2PZ -0.00039 -0.00009 0.00083 0.00077 0.00119 100 3S 0.00081 0.00177 0.00033 -0.00332 -0.00359 101 3PX -0.00111 -0.00018 0.00147 0.00067 0.00202 102 3PY -0.00083 -0.00125 0.00048 0.00188 0.00136 103 3PZ -0.00030 -0.00035 0.00065 0.00154 0.00160 104 4XX -0.00008 -0.00006 -0.00003 0.00013 0.00013 105 4YY 0.00002 0.00000 -0.00001 -0.00001 -0.00004 106 4ZZ 0.00000 -0.00003 0.00002 0.00001 0.00006 107 4XY 0.00007 -0.00001 0.00002 0.00000 0.00000 108 4XZ 0.00004 -0.00008 0.00005 0.00002 0.00017 109 4YZ 0.00001 -0.00002 0.00001 -0.00003 0.00001 110 10 C 1S 0.00010 -0.00004 -0.00002 -0.00017 -0.00001 111 2S 0.00015 0.00045 -0.00011 -0.00039 -0.00058 112 2PX -0.00024 -0.00040 0.00119 -0.00041 0.00207 113 2PY 0.00000 -0.00004 0.00009 -0.00027 -0.00005 114 2PZ -0.00017 -0.00036 0.00047 -0.00030 0.00072 115 3S -0.00058 -0.00113 0.00034 0.00144 0.00193 116 3PX 0.00008 0.00004 0.00088 -0.00114 0.00131 117 3PY 0.00009 0.00003 -0.00002 -0.00035 -0.00034 118 3PZ 0.00036 0.00054 0.00038 -0.00147 -0.00071 119 4XX -0.00007 0.00000 0.00005 0.00000 0.00005 120 4YY 0.00001 0.00006 0.00001 -0.00009 -0.00002 121 4ZZ 0.00006 0.00007 -0.00007 -0.00016 -0.00013 122 4XY -0.00001 0.00001 0.00009 0.00003 0.00014 123 4XZ 0.00003 0.00000 -0.00002 -0.00003 -0.00003 124 4YZ 0.00001 0.00002 0.00002 -0.00001 0.00003 125 11 C 1S 0.00010 -0.00004 0.00002 -0.00017 0.00001 126 2S 0.00015 0.00045 0.00011 -0.00039 0.00058 127 2PX -0.00024 -0.00040 -0.00119 -0.00041 -0.00206 128 2PY 0.00000 0.00004 0.00009 0.00027 -0.00005 129 2PZ -0.00017 -0.00036 -0.00047 -0.00030 -0.00072 130 3S -0.00058 -0.00113 -0.00034 0.00144 -0.00193 131 3PX 0.00008 0.00004 -0.00088 -0.00114 -0.00131 132 3PY -0.00009 -0.00003 -0.00002 0.00035 -0.00034 133 3PZ 0.00036 0.00054 -0.00038 -0.00147 0.00071 134 4XX -0.00007 0.00000 -0.00005 0.00000 -0.00005 135 4YY 0.00001 0.00006 -0.00001 -0.00009 0.00002 136 4ZZ 0.00006 0.00007 0.00007 -0.00016 0.00013 137 4XY 0.00001 -0.00001 0.00009 -0.00003 0.00014 138 4XZ 0.00003 0.00000 0.00002 -0.00003 0.00003 139 4YZ -0.00001 -0.00002 0.00002 0.00001 0.00003 140 12 C 1S -0.00008 -0.00012 -0.00018 0.00032 -0.00046 141 2S 0.00011 0.00031 0.00052 -0.00043 0.00087 142 2PX -0.00156 -0.00052 -0.00176 0.00163 -0.00279 143 2PY 0.00022 0.00016 0.00062 -0.00015 0.00053 144 2PZ -0.00039 -0.00009 -0.00083 0.00077 -0.00119 145 3S 0.00081 0.00177 -0.00033 -0.00332 0.00359 146 3PX -0.00111 -0.00018 -0.00147 0.00067 -0.00202 147 3PY 0.00083 0.00125 0.00048 -0.00188 0.00136 148 3PZ -0.00031 -0.00035 -0.00065 0.00154 -0.00160 149 4XX -0.00008 -0.00006 0.00003 0.00013 -0.00013 150 4YY 0.00002 0.00000 0.00001 -0.00001 0.00004 151 4ZZ 0.00000 -0.00003 -0.00002 0.00001 -0.00006 152 4XY -0.00007 0.00001 0.00002 0.00000 0.00000 153 4XZ 0.00004 -0.00008 -0.00005 0.00002 -0.00017 154 4YZ -0.00001 0.00002 0.00001 0.00003 0.00001 155 13 C 1S 0.00022 -0.00012 -0.00013 -0.00006 -0.00009 156 2S -0.00059 0.00020 -0.00007 0.00001 0.00026 157 2PX 0.00083 -0.00015 0.00021 -0.00004 0.00002 158 2PY -0.00006 -0.00007 0.00007 -0.00004 0.00008 159 2PZ -0.00003 -0.00029 0.00022 0.00048 -0.00009 160 3S -0.00108 -0.00024 0.00194 0.00198 -0.00025 161 3PX -0.00010 0.00010 -0.00061 -0.00010 0.00042 162 3PY 0.00016 -0.00011 0.00048 -0.00035 0.00011 163 3PZ -0.00035 -0.00077 -0.00010 0.00125 -0.00107 164 4XX 0.00015 -0.00003 0.00004 -0.00006 0.00010 165 4YY -0.00006 0.00001 -0.00004 0.00001 -0.00003 166 4ZZ -0.00011 -0.00001 -0.00009 0.00008 -0.00009 167 4XY -0.00001 0.00001 -0.00002 -0.00001 0.00000 168 4XZ 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 169 4YZ 0.00001 0.00002 0.00001 -0.00004 0.00003 170 14 H 1S 0.00063 -0.00005 -0.00036 -0.00022 -0.00037 171 2S 0.00160 0.00007 -0.00069 -0.00119 -0.00057 172 15 H 1S 0.00007 0.00010 0.00008 -0.00028 -0.00034 173 2S 0.00029 0.00030 -0.00018 -0.00021 0.00030 174 16 H 1S 0.00007 0.00010 -0.00008 -0.00028 0.00034 175 2S 0.00029 0.00030 0.00018 -0.00021 -0.00030 176 17 H 1S -0.00043 0.00012 -0.00038 0.00003 -0.00021 177 2S -0.00048 -0.00048 -0.00090 0.00060 -0.00118 178 18 H 1S 0.00005 0.00009 0.00016 -0.00029 0.00048 179 2S -0.00008 -0.00007 0.00016 0.00016 -0.00036 180 19 H 1S 0.00005 0.00009 -0.00016 -0.00029 -0.00048 181 2S -0.00008 -0.00007 -0.00016 0.00016 0.00036 182 20 H 1S -0.00001 -0.00167 -0.00039 0.00197 -0.00185 183 2S -0.00056 -0.00352 -0.00063 0.00321 -0.00225 184 21 H 1S -0.00001 -0.00167 0.00039 0.00197 0.00185 185 2S -0.00056 -0.00352 0.00063 0.00321 0.00225 186 22 H 1S 0.00063 -0.00005 0.00036 -0.00022 0.00038 187 2S 0.00160 0.00007 0.00069 -0.00119 0.00057 188 23 H 1S -0.00043 0.00012 0.00038 0.00003 0.00021 189 2S -0.00048 -0.00048 0.00090 0.00060 0.00118 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.06334 0.33257 18 2PX -0.01175 0.01998 0.35373 19 2PY 0.00634 -0.01500 0.03629 0.42804 20 2PZ 0.01404 -0.02169 0.01904 -0.02886 0.37249 21 3S -0.17197 0.27273 0.08756 0.01080 -0.02663 22 3PX -0.02120 0.04292 0.18181 0.03495 0.08695 23 3PY 0.00657 -0.00325 0.04958 0.11868 0.01997 24 3PZ 0.00676 -0.02186 0.07207 0.00935 0.15198 25 4XX -0.01239 -0.01159 -0.01052 0.00767 0.01099 26 4YY -0.01714 -0.00125 0.00616 -0.01253 -0.00529 27 4ZZ -0.01510 -0.00556 0.00141 0.01278 -0.00455 28 4XY -0.00069 0.00120 0.00172 -0.00375 -0.01206 29 4XZ 0.00382 -0.00899 0.00965 -0.01029 -0.00676 30 4YZ 0.00389 -0.00798 -0.01323 -0.00743 0.00865 31 3 C 1S 0.01932 -0.04074 -0.01094 0.08149 -0.00946 32 2S -0.04074 0.07597 0.02249 -0.16744 0.01924 33 2PX -0.01093 0.02249 0.16292 0.01405 0.10688 34 2PY -0.08149 0.16744 -0.01401 -0.32253 -0.03099 35 2PZ -0.00945 0.01923 0.10691 0.03106 0.12973 36 3S 0.00367 0.02479 0.04730 -0.13774 0.06413 37 3PX -0.00176 0.00270 0.10792 0.01351 0.06752 38 3PY -0.00214 0.01918 -0.01645 -0.09537 -0.01932 39 3PZ -0.00505 0.01675 0.06607 0.03743 0.08653 40 4XX 0.00306 -0.00698 0.00153 0.01249 0.00060 41 4YY -0.00652 0.01196 -0.00050 -0.00768 0.00132 42 4ZZ 0.00376 -0.00871 -0.00354 0.01074 -0.00492 43 4XY -0.00011 0.00072 0.01305 0.00508 0.00442 44 4XZ -0.00126 0.00299 -0.00134 -0.00510 -0.00098 45 4YZ 0.00094 -0.00176 0.00411 -0.00039 0.01358 46 4 H 1S -0.00127 0.00249 -0.00522 0.00494 0.00590 47 2S 0.00096 -0.00191 -0.03555 -0.00678 -0.02532 48 5 H 1S -0.00640 0.01542 -0.02380 0.00702 0.01456 49 2S -0.00611 0.01496 -0.04149 -0.00543 0.01428 50 6 O 1S -0.00167 0.00506 -0.00606 -0.00188 0.00720 51 2S 0.00707 -0.01595 0.01454 0.01746 -0.01528 52 2PX 0.00948 -0.02372 -0.05404 0.04110 -0.03137 53 2PY 0.02371 -0.05641 0.02192 0.05732 -0.01760 54 2PZ 0.00043 -0.00377 -0.05071 -0.04293 -0.05474 55 3S -0.00448 -0.00281 0.04409 -0.02608 -0.04173 56 3PX 0.00713 -0.01772 -0.04781 0.02586 -0.03640 57 3PY 0.01440 -0.03754 0.02402 0.04145 -0.00843 58 3PZ 0.00260 -0.00729 -0.05537 -0.03221 -0.04923 59 4XX 0.00035 -0.00011 0.00296 0.00359 0.00422 60 4YY 0.00145 -0.00240 0.00040 0.00269 0.00110 61 4ZZ 0.00100 -0.00105 -0.00402 0.00273 -0.00165 62 4XY -0.00095 0.00216 -0.00302 -0.00611 -0.00029 63 4XZ 0.00014 -0.00039 0.00122 0.00119 -0.00038 64 4YZ 0.00075 -0.00153 0.00079 0.00423 0.00014 65 7 O 1S 0.00575 -0.00817 0.02659 -0.00953 -0.02436 66 2S -0.01014 0.01261 -0.06255 0.03255 0.05496 67 2PX -0.05526 0.11974 -0.16217 0.10594 0.18094 68 2PY 0.02650 -0.05514 0.08196 -0.03446 -0.07956 69 2PZ 0.03855 -0.07488 0.18840 -0.07735 -0.08639 70 3S 0.00858 -0.01458 -0.03686 -0.02897 0.05866 71 3PX -0.02442 0.05738 -0.09465 0.05562 0.08461 72 3PY 0.02158 -0.04412 0.05060 -0.03050 -0.06486 73 3PZ 0.01945 -0.03659 0.09283 -0.04358 -0.06406 74 4XX -0.00263 0.00396 0.00732 0.00643 0.00497 75 4YY -0.00114 0.00121 -0.00361 0.00068 0.00434 76 4ZZ -0.00134 0.00154 -0.00648 0.00547 -0.00850 77 4XY 0.00424 -0.00848 0.00830 0.00376 -0.00941 78 4XZ 0.00528 -0.00877 0.00426 -0.00366 -0.00104 79 4YZ -0.00346 0.00613 -0.01220 -0.00314 0.00308 80 8 C 1S -0.00252 0.00480 0.00742 0.00329 0.00118 81 2S 0.00388 -0.00791 -0.02077 -0.00691 -0.00213 82 2PX -0.00833 0.01839 0.02875 0.01257 0.00752 83 2PY 0.00134 -0.00289 -0.00193 -0.00483 0.00437 84 2PZ -0.00374 0.00642 0.00450 0.00858 -0.00897 85 3S 0.01272 -0.02731 -0.02700 -0.02355 -0.01478 86 3PX -0.00698 0.01248 0.00066 0.00633 0.00749 87 3PY 0.00303 -0.00508 -0.01965 -0.00940 -0.00327 88 3PZ -0.00322 0.00394 0.00522 0.00968 -0.01192 89 4XX -0.00136 0.00219 0.00744 0.00215 0.00482 90 4YY 0.00003 -0.00022 -0.00284 -0.00071 -0.00169 91 4ZZ 0.00050 -0.00107 -0.00457 -0.00135 -0.00251 92 4XY -0.00038 0.00071 0.00066 0.00040 0.00003 93 4XZ -0.00042 0.00107 0.00080 0.00036 -0.00009 94 4YZ -0.00007 0.00035 -0.00036 -0.00022 -0.00084 95 9 C 1S -0.00178 0.00088 -0.00337 0.00036 -0.00708 96 2S 0.00203 -0.01175 0.00217 -0.00341 0.00896 97 2PX 0.01015 -0.01513 -0.09620 -0.02838 -0.08499 98 2PY 0.00432 -0.00319 -0.03274 -0.01781 -0.02216 99 2PZ 0.00360 -0.00712 -0.05340 -0.01150 -0.05575 100 3S 0.00643 -0.00115 -0.00328 -0.00311 0.03658 101 3PX -0.00003 -0.00217 -0.06341 -0.01666 -0.06052 102 3PY 0.00140 -0.00542 -0.00959 0.00035 -0.02169 103 3PZ 0.00539 -0.00890 -0.04565 -0.02344 -0.04281 104 4XX -0.00117 0.00203 0.00413 0.00260 0.00356 105 4YY 0.00008 -0.00132 -0.00200 -0.00199 -0.00090 106 4ZZ -0.00041 0.00004 0.00061 0.00069 -0.00120 107 4XY -0.00011 0.00072 0.00214 -0.00057 0.00182 108 4XZ -0.00101 0.00281 0.00601 0.00293 0.00182 109 4YZ -0.00033 0.00075 0.00200 -0.00008 0.00168 110 10 C 1S -0.00147 0.00106 0.00434 0.00049 0.00468 111 2S 0.00122 -0.00454 -0.01455 -0.00143 -0.01528 112 2PX -0.00411 0.01446 0.01848 0.00664 0.00157 113 2PY -0.00076 0.00062 0.00451 0.00325 0.00047 114 2PZ -0.00341 0.01438 0.02130 0.00218 0.01565 115 3S 0.00180 -0.00137 0.02215 0.01125 0.00469 116 3PX -0.00603 0.01486 0.02983 0.01357 0.01379 117 3PY -0.00355 0.00375 -0.00267 0.00680 -0.00869 118 3PZ -0.00326 0.01037 0.00665 0.00129 0.01235 119 4XX -0.00073 0.00068 -0.00075 0.00005 -0.00027 120 4YY -0.00019 -0.00014 -0.00203 -0.00055 -0.00171 121 4ZZ -0.00079 0.00054 0.00378 0.00138 0.00330 122 4XY 0.00064 -0.00110 -0.00483 -0.00092 -0.00453 123 4XZ -0.00042 0.00088 0.00372 0.00057 0.00410 124 4YZ 0.00008 -0.00014 -0.00083 -0.00005 -0.00074 125 11 C 1S -0.00081 0.00108 0.00283 -0.00030 0.00255 126 2S 0.00203 -0.00181 -0.00629 0.00017 -0.00486 127 2PX -0.00961 0.02495 0.07963 0.00870 0.07391 128 2PY 0.00215 -0.00412 -0.01587 -0.00476 -0.01329 129 2PZ -0.00592 0.01177 0.04180 0.00047 0.03682 130 3S 0.00055 0.00015 -0.01599 0.01387 -0.01084 131 3PX -0.00684 0.01759 0.06942 0.01267 0.06698 132 3PY 0.00000 -0.00211 -0.02337 -0.00348 -0.02405 133 3PZ -0.00510 0.00931 0.04608 0.00076 0.03741 134 4XX -0.00014 0.00020 0.00029 -0.00023 0.00057 135 4YY -0.00010 0.00011 -0.00035 -0.00051 -0.00016 136 4ZZ 0.00004 -0.00016 0.00074 0.00118 0.00057 137 4XY 0.00000 0.00029 0.00042 0.00071 -0.00046 138 4XZ -0.00007 0.00010 0.00113 0.00026 0.00087 139 4YZ 0.00005 0.00032 -0.00001 0.00007 -0.00003 140 12 C 1S -0.00087 0.00284 0.00614 -0.00130 0.00598 141 2S 0.00340 -0.00361 -0.01796 0.00280 -0.01530 142 2PX -0.00345 0.00871 0.00240 -0.01762 0.01207 143 2PY 0.00462 -0.00685 -0.00664 0.01472 -0.00694 144 2PZ -0.00223 0.00599 0.00501 -0.00875 0.00835 145 3S -0.00191 -0.00263 0.00496 0.00300 -0.00919 146 3PX -0.00291 0.00729 0.01485 -0.01430 0.02574 147 3PY -0.00120 -0.00026 0.01265 -0.00282 0.00904 148 3PZ -0.00259 0.00498 -0.00068 -0.01855 -0.00179 149 4XX 0.00024 -0.00030 0.00127 0.00119 0.00139 150 4YY -0.00007 0.00036 -0.00065 -0.00103 -0.00063 151 4ZZ 0.00001 0.00038 0.00194 0.00083 0.00185 152 4XY 0.00027 -0.00025 -0.00122 0.00074 -0.00073 153 4XZ -0.00049 0.00107 0.00619 0.00141 0.00555 154 4YZ 0.00025 -0.00040 -0.00130 0.00016 -0.00105 155 13 C 1S -0.00111 0.00181 0.00869 0.00054 0.00636 156 2S 0.00217 -0.00414 -0.01776 -0.00136 -0.01399 157 2PX -0.00249 0.00431 0.02087 -0.00079 0.01473 158 2PY 0.00146 -0.00201 -0.00593 0.00078 -0.00442 159 2PZ 0.00247 -0.00327 -0.01050 0.00034 -0.01052 160 3S 0.00506 -0.00646 -0.06640 -0.01066 -0.04806 161 3PX -0.00016 -0.00019 0.00533 -0.00062 -0.00111 162 3PY 0.00059 0.00053 0.00025 0.00522 0.00525 163 3PZ 0.00228 -0.00321 -0.01257 0.00323 -0.01129 164 4XX -0.00015 0.00025 0.00239 0.00105 0.00074 165 4YY 0.00001 -0.00008 -0.00133 -0.00075 -0.00048 166 4ZZ -0.00016 0.00035 -0.00044 -0.00031 -0.00004 167 4XY 0.00002 0.00012 -0.00015 0.00039 -0.00053 168 4XZ -0.00023 0.00039 0.00156 -0.00014 0.00103 169 4YZ -0.00005 0.00010 0.00041 0.00071 0.00021 170 14 H 1S -0.00569 0.01142 0.02670 0.00982 0.01419 171 2S -0.00774 0.01692 0.06151 0.01884 0.03319 172 15 H 1S 0.00352 -0.00613 -0.01583 -0.01299 -0.00547 173 2S 0.00300 -0.00426 -0.02177 -0.01746 -0.01239 174 16 H 1S -0.00157 0.00237 -0.00430 -0.00874 -0.00434 175 2S -0.00290 0.00462 0.00195 -0.01591 0.00487 176 17 H 1S -0.00089 0.00093 -0.00030 0.00055 0.00171 177 2S -0.00225 0.00354 0.01051 0.00519 0.00985 178 18 H 1S 0.00002 -0.00081 0.00139 0.00105 -0.00024 179 2S -0.00006 -0.00124 -0.00782 0.00046 -0.00694 180 19 H 1S -0.00021 0.00178 0.00448 0.00132 0.00415 181 2S -0.00032 0.00115 0.01194 0.00116 0.00745 182 20 H 1S 0.01685 -0.03778 -0.01256 0.04265 -0.00218 183 2S 0.02111 -0.04292 -0.02475 0.07154 0.00606 184 21 H 1S -0.06712 0.13219 0.07496 0.16956 -0.18398 185 2S -0.01672 0.03913 0.03834 0.14223 -0.16123 186 22 H 1S -0.00017 -0.00011 0.00824 0.00090 0.00462 187 2S -0.00101 0.00165 0.02949 0.00628 0.02402 188 23 H 1S 0.00527 -0.00989 -0.02034 -0.00878 -0.00528 189 2S 0.00154 -0.00350 -0.01467 -0.00001 -0.01675 21 22 23 24 25 21 3S 0.29971 22 3PX 0.06706 0.12477 23 3PY -0.00400 0.03312 0.05432 24 3PZ 0.00048 0.06145 0.02263 0.08170 25 4XX -0.00903 -0.00247 0.00219 0.00351 0.00257 26 4YY -0.00021 -0.00008 -0.00157 -0.00049 -0.00066 27 4ZZ -0.00500 0.00044 0.00161 -0.00234 -0.00051 28 4XY 0.00207 -0.00129 -0.00261 -0.00469 -0.00076 29 4XZ -0.00357 0.00042 -0.00122 0.00012 -0.00029 30 4YZ -0.01236 -0.00582 -0.00152 0.00033 0.00050 31 3 C 1S 0.00367 -0.00176 0.00214 -0.00504 0.00306 32 2S 0.02479 0.00269 -0.01918 0.01675 -0.00698 33 2PX 0.04726 0.10792 0.01648 0.06604 0.00153 34 2PY 0.13774 -0.01350 -0.09537 -0.03739 -0.01249 35 2PZ 0.06411 0.06754 0.01937 0.08652 0.00060 36 3S -0.03677 0.02455 0.00690 0.03435 -0.00353 37 3PX 0.02454 0.06259 0.01793 0.05314 0.00135 38 3PY -0.00689 -0.01791 -0.01861 -0.01740 -0.00402 39 3PZ 0.03435 0.05317 0.01743 0.04910 0.00175 40 4XX -0.00353 0.00135 0.00402 0.00175 0.00068 41 4YY 0.01095 0.00199 -0.00317 -0.00132 -0.00030 42 4ZZ -0.00908 -0.00425 0.00188 -0.00196 0.00019 43 4XY 0.00647 0.00819 0.00235 0.00436 -0.00013 44 4XZ 0.00359 0.00003 -0.00294 -0.00229 -0.00006 45 4YZ -0.00473 0.00509 0.00303 0.00620 0.00048 46 4 H 1S -0.00403 -0.00737 -0.00322 0.00178 -0.00398 47 2S -0.02483 -0.03243 -0.01794 -0.02143 -0.00782 48 5 H 1S 0.03114 -0.01291 0.01181 0.00640 0.00094 49 2S 0.02963 -0.01989 0.00733 0.00348 0.00365 50 6 O 1S -0.02204 0.00010 0.00839 -0.00190 0.00001 51 2S 0.04462 -0.00143 -0.01356 0.00722 0.00037 52 2PX -0.03901 -0.06129 0.00425 -0.00347 -0.00316 53 2PY -0.12849 -0.02259 0.07208 0.02404 -0.00009 54 2PZ -0.01855 -0.06055 -0.04182 -0.03842 -0.00257 55 3S 0.08732 0.00886 -0.03794 -0.00344 -0.00164 56 3PX -0.03137 -0.05161 -0.00043 -0.01115 -0.00260 57 3PY -0.08186 -0.00998 0.05022 0.01958 -0.00019 58 3PZ -0.02235 -0.05508 -0.03132 -0.03403 -0.00153 59 4XX 0.00069 0.00177 0.00133 0.00260 -0.00003 60 4YY -0.00732 -0.00045 0.00374 0.00171 0.00023 61 4ZZ -0.00196 -0.00144 0.00125 -0.00161 0.00020 62 4XY -0.00006 -0.00314 -0.00169 -0.00009 -0.00042 63 4XZ -0.00026 0.00114 -0.00043 -0.00069 0.00002 64 4YZ 0.00025 0.00006 -0.00031 -0.00022 0.00011 65 7 O 1S 0.03492 -0.00476 -0.01020 0.00952 -0.00322 66 2S -0.08913 0.01373 0.02119 -0.02437 0.00839 67 2PX 0.03541 -0.03146 0.01151 0.03240 -0.00944 68 2PY -0.06757 -0.02148 0.04808 -0.00628 -0.01046 69 2PZ -0.08964 0.07253 -0.03329 -0.03092 -0.02940 70 3S -0.13467 0.02488 0.01206 -0.02985 0.00467 71 3PX 0.00258 -0.02167 -0.00068 0.00691 -0.00783 72 3PY -0.05255 -0.01956 0.02862 -0.00930 -0.00632 73 3PZ -0.05651 0.03127 -0.02424 -0.02963 -0.02040 74 4XX 0.00520 0.00493 0.00303 0.00340 -0.00032 75 4YY 0.00233 0.00108 -0.00265 0.00113 0.00061 76 4ZZ 0.00370 -0.00569 0.00102 -0.00309 0.00039 77 4XY -0.00425 0.00179 0.00214 -0.00152 0.00057 78 4XZ -0.00578 0.00025 -0.00086 0.00111 0.00006 79 4YZ 0.00522 -0.00470 -0.00169 -0.00029 0.00114 80 8 C 1S 0.00751 0.00620 0.00413 0.00045 -0.00102 81 2S -0.01862 -0.00786 -0.00703 -0.00999 0.00157 82 2PX 0.03652 0.01115 0.02236 0.01892 -0.00369 83 2PY -0.00835 0.00189 -0.00382 0.00286 0.00007 84 2PZ 0.02678 0.00121 0.01031 -0.00721 -0.00053 85 3S -0.03284 -0.01694 -0.01115 -0.01681 0.00053 86 3PX 0.01725 -0.00039 0.00821 0.00773 -0.00120 87 3PY -0.01614 -0.01069 -0.00503 -0.00600 -0.00009 88 3PZ 0.01052 0.00267 0.00539 -0.00719 -0.00164 89 4XX 0.00463 0.00475 0.00286 0.00364 0.00008 90 4YY -0.00125 -0.00209 -0.00033 -0.00131 -0.00006 91 4ZZ -0.00270 -0.00276 -0.00257 -0.00177 -0.00011 92 4XY 0.00136 0.00007 0.00068 0.00051 -0.00012 93 4XZ 0.00062 0.00061 0.00055 0.00031 -0.00013 94 4YZ 0.00098 -0.00028 0.00030 -0.00063 -0.00010 95 9 C 1S 0.01628 0.00364 -0.00003 0.00155 -0.00145 96 2S -0.00060 -0.00782 -0.00569 0.00701 0.00260 97 2PX -0.03821 -0.05827 -0.03777 -0.05984 -0.00450 98 2PY -0.03809 -0.02309 0.00622 -0.01611 -0.00217 99 2PZ 0.00099 -0.04993 -0.02706 -0.01990 -0.00488 100 3S 0.01383 -0.00396 -0.00070 0.01977 0.00639 101 3PX -0.01593 -0.04198 -0.02791 -0.03871 -0.00378 102 3PY -0.01742 -0.00785 -0.00034 -0.01252 -0.00275 103 3PZ -0.01384 -0.03716 -0.02218 -0.02310 -0.00391 104 4XX 0.00247 0.00354 0.00196 0.00187 -0.00017 105 4YY -0.00286 -0.00205 0.00003 -0.00072 0.00001 106 4ZZ 0.00019 0.00070 -0.00085 -0.00039 -0.00010 107 4XY 0.00121 0.00115 0.00008 0.00128 -0.00002 108 4XZ 0.00361 0.00414 0.00154 0.00210 -0.00029 109 4YZ 0.00034 0.00204 0.00065 0.00043 0.00009 110 10 C 1S 0.00628 0.00386 0.00121 0.00700 -0.00017 111 2S 0.00376 -0.01646 -0.01052 -0.00538 0.00025 112 2PX 0.02070 0.02052 -0.00788 0.00982 -0.00359 113 2PY 0.00929 0.00478 -0.00272 0.00210 -0.00040 114 2PZ -0.00713 0.03437 0.01735 -0.00170 -0.00053 115 3S 0.00522 0.01599 -0.00056 0.00405 -0.00201 116 3PX 0.02070 0.02878 0.00180 0.01373 -0.00155 117 3PY 0.00412 -0.00352 -0.00221 -0.00166 -0.00031 118 3PZ 0.01025 0.01176 0.00331 0.00581 0.00088 119 4XX 0.00014 0.00002 0.00001 -0.00048 -0.00008 120 4YY -0.00167 -0.00135 0.00028 -0.00116 0.00002 121 4ZZ 0.00222 0.00275 0.00112 0.00202 0.00034 122 4XY -0.00139 -0.00429 -0.00220 -0.00254 -0.00016 123 4XZ 0.00138 0.00247 0.00125 0.00261 0.00009 124 4YZ -0.00157 0.00007 0.00037 -0.00142 0.00004 125 11 C 1S 0.00322 0.00175 -0.00071 0.00133 -0.00011 126 2S -0.01717 -0.00020 0.00700 -0.00757 0.00030 127 2PX 0.02581 0.07630 0.03393 0.04356 0.00113 128 2PY -0.00651 -0.02020 -0.00774 -0.00501 -0.00025 129 2PZ 0.04040 0.03052 0.00101 0.03444 0.00034 130 3S -0.01582 -0.01134 0.00543 -0.00495 -0.00046 131 3PX 0.02581 0.06201 0.02753 0.04223 0.00154 132 3PY -0.00755 -0.02274 -0.00859 -0.01208 -0.00065 133 3PZ 0.02019 0.03711 0.01205 0.02566 0.00092 134 4XX 0.00058 0.00019 0.00002 0.00055 0.00000 135 4YY 0.00130 -0.00030 -0.00056 0.00012 0.00004 136 4ZZ -0.00033 0.00036 0.00039 0.00040 0.00008 137 4XY 0.00078 0.00031 -0.00069 0.00021 -0.00016 138 4XZ 0.00070 0.00039 -0.00027 0.00058 -0.00003 139 4YZ -0.00103 0.00091 0.00071 -0.00087 -0.00005 140 12 C 1S -0.00274 0.00469 0.00258 0.00230 -0.00010 141 2S -0.01788 -0.01286 0.00143 -0.01588 0.00008 142 2PX 0.00111 0.00855 0.01043 0.00855 0.00067 143 2PY -0.04082 -0.00808 0.01209 -0.00736 0.00035 144 2PZ -0.00820 0.02081 0.01393 -0.00722 0.00020 145 3S -0.00972 0.00119 0.00633 -0.00801 0.00043 146 3PX 0.00297 0.01713 0.01236 0.01410 0.00098 147 3PY -0.00289 0.00774 0.00361 0.00453 0.00086 148 3PZ -0.00039 0.00678 0.00139 -0.00698 -0.00015 149 4XX 0.00013 0.00034 -0.00014 0.00142 -0.00003 150 4YY 0.00170 -0.00053 -0.00098 -0.00051 -0.00004 151 4ZZ 0.00004 0.00198 0.00133 0.00116 0.00004 152 4XY -0.00048 -0.00048 0.00017 -0.00049 0.00002 153 4XZ 0.00208 0.00506 0.00188 0.00352 0.00011 154 4YZ -0.00116 -0.00053 0.00013 -0.00100 -0.00003 155 13 C 1S 0.00590 0.00658 0.00087 0.00573 -0.00012 156 2S -0.00783 -0.01730 -0.00302 -0.00704 0.00019 157 2PX 0.01471 0.01932 -0.00355 0.00954 -0.00068 158 2PY -0.00701 -0.00218 0.00163 -0.00872 0.00028 159 2PZ -0.01729 -0.01183 -0.00359 -0.00538 -0.00014 160 3S -0.02350 -0.04975 -0.01821 -0.03323 -0.00132 161 3PX 0.00234 0.00344 -0.00168 0.00066 -0.00064 162 3PY -0.00615 0.00336 0.00512 -0.00081 0.00024 163 3PZ -0.01200 -0.01094 -0.00281 -0.00580 -0.00021 164 4XX 0.00063 0.00100 -0.00021 0.00097 -0.00006 165 4YY -0.00002 -0.00067 -0.00047 -0.00066 0.00003 166 4ZZ -0.00020 0.00017 0.00081 -0.00019 -0.00002 167 4XY 0.00068 -0.00054 0.00060 0.00011 -0.00007 168 4XZ 0.00133 0.00122 0.00003 0.00086 -0.00001 169 4YZ 0.00091 0.00033 0.00057 0.00004 0.00002 170 14 H 1S 0.02483 0.01504 0.01742 0.01523 -0.00108 171 2S 0.03964 0.03713 0.02693 0.03097 -0.00019 172 15 H 1S -0.02334 -0.01587 0.00394 -0.00444 0.00013 173 2S -0.02506 -0.01980 0.00220 -0.00894 -0.00085 174 16 H 1S 0.01882 -0.00227 -0.00882 -0.00334 -0.00027 175 2S 0.02528 0.00329 -0.00983 0.00170 0.00021 176 17 H 1S 0.00694 0.00101 0.00437 0.00150 0.00022 177 2S 0.00815 0.01119 0.01101 0.00608 0.00037 178 18 H 1S 0.00819 -0.00087 -0.00425 0.00480 0.00001 179 2S 0.01021 -0.00998 -0.00992 0.00221 -0.00018 180 19 H 1S -0.00487 0.01026 0.00725 -0.00468 0.00094 181 2S -0.00909 0.01680 0.01080 -0.00449 0.00039 182 20 H 1S -0.07011 -0.00642 0.02493 -0.00021 0.00263 183 2S -0.06766 -0.00799 0.02647 -0.00150 0.00349 184 21 H 1S 0.13428 0.02269 0.03639 -0.06121 -0.00934 185 2S 0.04263 -0.00485 0.02192 -0.05495 -0.00724 186 22 H 1S 0.00309 0.00533 -0.00560 0.00481 -0.00021 187 2S 0.00910 0.02228 -0.00153 0.01616 0.00068 188 23 H 1S -0.03048 -0.00988 -0.01592 -0.00562 0.00064 189 2S -0.02129 -0.00873 -0.01605 -0.00795 -0.00125 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00036 0.00177 28 4XY 0.00008 0.00055 0.00157 29 4XZ 0.00087 -0.00049 0.00038 0.00159 30 4YZ -0.00004 0.00000 -0.00056 -0.00008 0.00181 31 3 C 1S -0.00652 0.00376 0.00011 -0.00126 -0.00093 32 2S 0.01196 -0.00872 -0.00072 0.00299 0.00176 33 2PX -0.00050 -0.00354 -0.01305 -0.00134 -0.00411 34 2PY 0.00768 -0.01074 0.00508 0.00510 -0.00039 35 2PZ 0.00132 -0.00492 -0.00442 -0.00098 -0.01358 36 3S 0.01096 -0.00908 -0.00647 0.00359 0.00473 37 3PX 0.00199 -0.00425 -0.00819 0.00003 -0.00509 38 3PY 0.00317 -0.00188 0.00235 0.00294 0.00302 39 3PZ -0.00132 -0.00196 -0.00436 -0.00229 -0.00620 40 4XX -0.00030 0.00019 0.00013 -0.00006 -0.00048 41 4YY -0.00012 -0.00031 -0.00009 -0.00025 0.00008 42 4ZZ -0.00031 0.00079 0.00000 -0.00011 0.00019 43 4XY 0.00009 0.00000 0.00003 0.00031 -0.00058 44 4XZ -0.00025 -0.00011 -0.00031 0.00001 0.00019 45 4YZ -0.00008 -0.00019 -0.00058 -0.00019 0.00061 46 4 H 1S -0.00003 0.00291 0.00086 -0.00022 0.00136 47 2S 0.00013 0.00705 0.00259 -0.00116 0.00381 48 5 H 1S 0.00056 -0.00333 -0.00174 0.00116 -0.00005 49 2S 0.00073 -0.00571 -0.00256 0.00166 0.00088 50 6 O 1S -0.00112 -0.00027 -0.00006 -0.00024 0.00031 51 2S 0.00166 0.00067 -0.00010 0.00049 -0.00054 52 2PX 0.00309 0.00288 0.00582 0.00024 -0.00542 53 2PY 0.00537 -0.00049 0.00299 0.00140 -0.00364 54 2PZ -0.00238 0.00310 -0.00420 -0.00090 0.00347 55 3S 0.00285 -0.00036 -0.00068 0.00291 -0.00098 56 3PX 0.00146 0.00278 0.00413 0.00006 -0.00252 57 3PY 0.00403 -0.00066 0.00134 0.00124 -0.00270 58 3PZ -0.00135 0.00229 -0.00166 -0.00035 0.00313 59 4XX 0.00007 -0.00004 -0.00054 -0.00008 -0.00008 60 4YY 0.00005 -0.00002 0.00036 -0.00014 -0.00034 61 4ZZ -0.00008 0.00005 0.00011 0.00004 0.00041 62 4XY 0.00039 -0.00015 0.00033 0.00011 -0.00019 63 4XZ -0.00029 0.00022 0.00000 -0.00009 -0.00008 64 4YZ -0.00036 0.00031 -0.00040 -0.00015 0.00004 65 7 O 1S 0.00182 -0.00090 0.00469 0.00505 -0.00413 66 2S -0.00409 0.00235 -0.01079 -0.01161 0.00922 67 2PX -0.00918 0.01398 -0.00448 -0.02004 0.01220 68 2PY 0.01654 -0.00639 -0.01262 0.01477 0.00927 69 2PZ 0.00565 0.02477 0.01652 0.00340 -0.00085 70 3S -0.00025 0.00268 -0.01468 -0.00972 0.01448 71 3PX -0.00558 0.01124 0.00028 -0.01186 0.00699 72 3PY 0.01096 -0.00437 -0.00711 0.01042 0.00564 73 3PZ 0.00316 0.01747 0.01091 0.00065 0.00083 74 4XX -0.00004 0.00019 -0.00022 -0.00006 -0.00013 75 4YY -0.00085 0.00032 0.00094 -0.00074 -0.00074 76 4ZZ 0.00003 -0.00048 -0.00014 0.00023 -0.00017 77 4XY 0.00024 -0.00030 0.00006 0.00079 -0.00053 78 4XZ 0.00022 -0.00002 0.00024 0.00065 -0.00001 79 4YZ -0.00030 -0.00107 -0.00033 -0.00029 0.00010 80 8 C 1S 0.00005 -0.00016 -0.00019 0.00002 -0.00076 81 2S -0.00062 -0.00010 0.00037 -0.00007 0.00131 82 2PX 0.00094 0.00063 -0.00065 -0.00012 -0.00182 83 2PY -0.00025 -0.00044 -0.00021 -0.00013 -0.00009 84 2PZ -0.00026 0.00031 0.00053 0.00085 -0.00048 85 3S 0.00010 0.00097 0.00252 0.00241 0.00406 86 3PX -0.00021 0.00054 -0.00016 -0.00067 -0.00018 87 3PY -0.00016 0.00022 -0.00030 -0.00049 0.00080 88 3PZ -0.00010 0.00151 0.00096 -0.00008 -0.00020 89 4XX -0.00005 -0.00012 0.00002 0.00026 -0.00012 90 4YY 0.00005 0.00008 0.00005 -0.00009 0.00007 91 4ZZ 0.00000 0.00012 -0.00006 -0.00026 0.00005 92 4XY 0.00001 0.00004 -0.00003 -0.00001 -0.00007 93 4XZ 0.00004 0.00001 -0.00005 -0.00010 -0.00011 94 4YZ 0.00003 0.00002 0.00003 -0.00002 -0.00001 95 9 C 1S -0.00025 -0.00002 -0.00060 -0.00108 -0.00072 96 2S -0.00060 -0.00077 0.00158 0.00262 0.00176 97 2PX 0.00146 0.00198 -0.00189 -0.00601 -0.00142 98 2PY 0.00225 0.00006 0.00082 -0.00199 0.00062 99 2PZ 0.00098 0.00252 -0.00154 -0.00294 -0.00120 100 3S -0.00161 -0.00389 -0.00038 0.00234 0.00168 101 3PX 0.00109 0.00146 -0.00156 -0.00458 -0.00232 102 3PY 0.00074 0.00224 0.00189 -0.00115 0.00026 103 3PZ 0.00119 0.00186 -0.00098 -0.00211 0.00022 104 4XX -0.00007 0.00014 -0.00005 -0.00007 -0.00008 105 4YY 0.00015 -0.00003 0.00011 0.00007 0.00014 106 4ZZ 0.00002 0.00004 -0.00014 -0.00016 -0.00021 107 4XY -0.00001 -0.00003 -0.00001 0.00011 -0.00003 108 4XZ 0.00009 -0.00001 -0.00024 -0.00027 -0.00044 109 4YZ 0.00000 -0.00010 -0.00002 0.00001 -0.00005 110 10 C 1S -0.00029 -0.00095 -0.00007 -0.00034 0.00007 111 2S -0.00008 0.00042 -0.00026 0.00041 -0.00025 112 2PX 0.00185 -0.00117 -0.00515 -0.00639 -0.00503 113 2PY -0.00028 -0.00018 -0.00109 -0.00051 -0.00085 114 2PZ 0.00138 -0.00155 -0.00182 -0.00302 -0.00227 115 3S -0.00025 0.00264 0.00148 -0.00013 -0.00005 116 3PX 0.00116 -0.00164 -0.00406 -0.00434 -0.00457 117 3PY 0.00011 -0.00033 -0.00142 -0.00108 -0.00177 118 3PZ 0.00057 -0.00229 -0.00286 -0.00203 -0.00225 119 4XX 0.00000 0.00003 -0.00001 -0.00014 -0.00004 120 4YY 0.00008 -0.00005 0.00003 -0.00004 -0.00001 121 4ZZ -0.00010 -0.00020 -0.00001 0.00023 -0.00005 122 4XY 0.00001 0.00016 -0.00002 -0.00009 -0.00005 123 4XZ -0.00003 -0.00007 0.00001 0.00012 0.00003 124 4YZ -0.00002 0.00003 -0.00002 0.00001 -0.00003 125 11 C 1S -0.00013 -0.00033 -0.00019 -0.00001 -0.00005 126 2S 0.00012 0.00043 0.00064 0.00032 0.00062 127 2PX 0.00060 -0.00323 -0.00062 -0.00079 0.00010 128 2PY 0.00051 0.00056 0.00022 -0.00004 0.00000 129 2PZ 0.00067 -0.00211 -0.00096 -0.00078 -0.00077 130 3S 0.00001 0.00080 -0.00111 -0.00195 -0.00064 131 3PX 0.00039 -0.00298 -0.00146 -0.00054 -0.00051 132 3PY 0.00041 0.00042 -0.00024 -0.00065 -0.00063 133 3PZ 0.00063 -0.00198 -0.00013 0.00062 -0.00050 134 4XX 0.00001 -0.00004 0.00005 0.00002 0.00004 135 4YY 0.00000 -0.00003 0.00008 0.00006 0.00008 136 4ZZ 0.00000 -0.00006 -0.00023 -0.00007 -0.00020 137 4XY 0.00008 -0.00002 -0.00031 -0.00031 -0.00030 138 4XZ 0.00003 -0.00005 -0.00019 -0.00005 -0.00021 139 4YZ 0.00004 -0.00001 -0.00002 -0.00011 -0.00004 140 12 C 1S 0.00014 -0.00016 0.00029 0.00012 0.00042 141 2S -0.00011 0.00093 -0.00009 -0.00031 -0.00030 142 2PX -0.00040 0.00006 0.00546 0.00234 0.00522 143 2PY -0.00009 0.00083 -0.00217 -0.00092 -0.00158 144 2PZ -0.00049 -0.00005 0.00308 0.00171 0.00311 145 3S 0.00088 -0.00051 0.00001 0.00077 -0.00202 146 3PX -0.00024 -0.00054 0.00373 0.00234 0.00404 147 3PY 0.00030 -0.00100 -0.00080 0.00078 -0.00121 148 3PZ -0.00009 -0.00011 0.00275 0.00177 0.00259 149 4XX 0.00002 0.00000 -0.00022 -0.00009 -0.00017 150 4YY -0.00001 0.00001 0.00012 0.00006 0.00007 151 4ZZ -0.00003 -0.00004 -0.00002 -0.00003 0.00005 152 4XY -0.00003 0.00007 0.00009 -0.00008 0.00009 153 4XZ 0.00004 -0.00023 -0.00026 -0.00006 -0.00011 154 4YZ -0.00003 0.00008 0.00010 0.00001 0.00008 155 13 C 1S 0.00005 -0.00043 -0.00017 0.00013 -0.00020 156 2S 0.00008 0.00076 0.00072 -0.00013 0.00039 157 2PX 0.00046 -0.00081 -0.00117 0.00000 -0.00086 158 2PY 0.00026 0.00015 -0.00033 -0.00030 0.00029 159 2PZ 0.00027 0.00080 -0.00008 0.00001 0.00017 160 3S -0.00051 0.00260 0.00093 -0.00190 0.00113 161 3PX 0.00060 -0.00021 -0.00002 0.00029 -0.00053 162 3PY 0.00012 -0.00006 -0.00104 -0.00101 -0.00020 163 3PZ -0.00002 0.00076 -0.00008 -0.00045 0.00033 164 4XX 0.00007 -0.00007 -0.00035 -0.00009 -0.00034 165 4YY -0.00001 0.00001 0.00013 0.00005 0.00013 166 4ZZ -0.00003 0.00003 0.00023 0.00006 0.00018 167 4XY 0.00001 0.00004 0.00004 0.00000 -0.00001 168 4XZ 0.00003 -0.00007 -0.00002 0.00002 -0.00001 169 4YZ -0.00003 -0.00001 -0.00005 0.00000 -0.00007 170 14 H 1S 0.00009 -0.00012 -0.00011 0.00077 -0.00087 171 2S 0.00024 -0.00138 -0.00081 0.00156 -0.00221 172 15 H 1S 0.00115 -0.00051 0.00130 0.00029 0.00132 173 2S 0.00170 -0.00047 0.00010 -0.00036 0.00092 174 16 H 1S 0.00011 -0.00015 0.00109 0.00041 0.00054 175 2S 0.00003 -0.00073 0.00139 0.00109 0.00106 176 17 H 1S -0.00037 -0.00001 0.00092 0.00020 0.00054 177 2S -0.00044 -0.00021 0.00096 0.00034 0.00087 178 18 H 1S 0.00001 -0.00010 -0.00040 -0.00019 -0.00037 179 2S -0.00014 0.00003 -0.00092 -0.00060 -0.00057 180 19 H 1S -0.00008 -0.00042 0.00001 0.00034 -0.00014 181 2S -0.00004 0.00006 0.00063 0.00061 0.00044 182 20 H 1S 0.00051 0.00228 -0.00243 -0.00114 0.00701 183 2S -0.00296 0.00487 -0.00041 -0.00217 0.00665 184 21 H 1S -0.00167 0.00676 0.00634 -0.00354 -0.01345 185 2S -0.00147 0.00845 0.00604 -0.00266 -0.01024 186 22 H 1S 0.00033 -0.00032 -0.00129 -0.00034 -0.00108 187 2S 0.00028 -0.00144 -0.00305 -0.00062 -0.00220 188 23 H 1S -0.00016 0.00013 -0.00028 -0.00112 0.00061 189 2S 0.00008 0.00120 -0.00041 -0.00224 -0.00075 31 32 33 34 35 31 3 C 1S 2.05261 32 2S -0.06335 0.33257 33 2PX -0.01176 0.01998 0.35372 34 2PY -0.00634 0.01501 -0.03630 0.42804 35 2PZ 0.01404 -0.02170 0.01906 0.02886 0.37248 36 3S -0.17198 0.27275 0.08759 -0.01079 -0.02659 37 3PX -0.02120 0.04292 0.18179 -0.03492 0.08696 38 3PY -0.00657 0.00325 -0.04955 0.11867 -0.01996 39 3PZ 0.00675 -0.02186 0.07209 -0.00935 0.15203 40 4XX -0.01239 -0.01158 -0.01053 -0.00768 0.01099 41 4YY -0.01714 -0.00125 0.00616 0.01253 -0.00529 42 4ZZ -0.01510 -0.00556 0.00141 -0.01278 -0.00454 43 4XY 0.00069 -0.00120 -0.00172 -0.00375 0.01206 44 4XZ 0.00382 -0.00899 0.00964 0.01029 -0.00675 45 4YZ -0.00389 0.00798 0.01323 -0.00743 -0.00864 46 4 H 1S -0.00127 0.00249 -0.00523 -0.00494 0.00590 47 2S 0.00096 -0.00190 -0.03555 0.00677 -0.02531 48 5 H 1S -0.00640 0.01542 -0.02381 -0.00702 0.01456 49 2S -0.00611 0.01496 -0.04149 0.00543 0.01428 50 6 O 1S 0.00575 -0.00817 0.02659 0.00953 -0.02436 51 2S -0.01014 0.01260 -0.06255 -0.03255 0.05495 52 2PX -0.05526 0.11974 -0.16222 -0.10592 0.18093 53 2PY -0.02649 0.05513 -0.08195 -0.03445 0.07954 54 2PZ 0.03854 -0.07486 0.18837 0.07734 -0.08637 55 3S 0.00858 -0.01457 -0.03688 0.02898 0.05867 56 3PX -0.02442 0.05738 -0.09468 -0.05561 0.08461 57 3PY -0.02158 0.04411 -0.05060 -0.03049 0.06485 58 3PZ 0.01945 -0.03658 0.09282 0.04358 -0.06405 59 4XX -0.00264 0.00396 0.00732 -0.00643 0.00497 60 4YY -0.00114 0.00121 -0.00361 -0.00068 0.00434 61 4ZZ -0.00134 0.00154 -0.00648 -0.00547 -0.00850 62 4XY -0.00424 0.00848 -0.00830 0.00376 0.00941 63 4XZ 0.00528 -0.00877 0.00427 0.00366 -0.00104 64 4YZ 0.00346 -0.00613 0.01220 -0.00314 -0.00307 65 7 O 1S -0.00167 0.00506 -0.00606 0.00188 0.00720 66 2S 0.00707 -0.01595 0.01454 -0.01745 -0.01529 67 2PX 0.00948 -0.02371 -0.05405 -0.04111 -0.03137 68 2PY -0.02372 0.05642 -0.02193 0.05733 0.01760 69 2PZ 0.00044 -0.00378 -0.05070 0.04290 -0.05475 70 3S -0.00448 -0.00281 0.04408 0.02608 -0.04175 71 3PX 0.00713 -0.01771 -0.04782 -0.02588 -0.03640 72 3PY -0.01440 0.03755 -0.02403 0.04146 0.00842 73 3PZ 0.00260 -0.00729 -0.05536 0.03218 -0.04923 74 4XX 0.00035 -0.00011 0.00296 -0.00359 0.00422 75 4YY 0.00145 -0.00240 0.00040 -0.00269 0.00110 76 4ZZ 0.00100 -0.00105 -0.00402 -0.00273 -0.00165 77 4XY 0.00095 -0.00216 0.00302 -0.00611 0.00029 78 4XZ 0.00014 -0.00039 0.00122 -0.00119 -0.00038 79 4YZ -0.00075 0.00153 -0.00079 0.00423 -0.00014 80 8 C 1S -0.00111 0.00181 0.00869 -0.00054 0.00636 81 2S 0.00217 -0.00414 -0.01777 0.00136 -0.01399 82 2PX -0.00249 0.00432 0.02087 0.00080 0.01473 83 2PY -0.00146 0.00201 0.00592 0.00077 0.00442 84 2PZ 0.00247 -0.00326 -0.01050 -0.00034 -0.01053 85 3S 0.00507 -0.00647 -0.06640 0.01065 -0.04808 86 3PX -0.00016 -0.00019 0.00533 0.00062 -0.00111 87 3PY -0.00059 -0.00053 -0.00025 0.00521 -0.00525 88 3PZ 0.00228 -0.00320 -0.01256 -0.00324 -0.01129 89 4XX -0.00016 0.00025 0.00239 -0.00105 0.00074 90 4YY 0.00001 -0.00008 -0.00133 0.00075 -0.00048 91 4ZZ -0.00016 0.00035 -0.00044 0.00031 -0.00004 92 4XY -0.00002 -0.00012 0.00015 0.00039 0.00053 93 4XZ -0.00023 0.00039 0.00156 0.00014 0.00103 94 4YZ 0.00005 -0.00009 -0.00041 0.00071 -0.00021 95 9 C 1S -0.00087 0.00284 0.00614 0.00131 0.00598 96 2S 0.00340 -0.00362 -0.01796 -0.00281 -0.01531 97 2PX -0.00345 0.00871 0.00240 0.01762 0.01207 98 2PY -0.00462 0.00685 0.00664 0.01472 0.00694 99 2PZ -0.00223 0.00599 0.00500 0.00874 0.00834 100 3S -0.00192 -0.00262 0.00497 -0.00300 -0.00917 101 3PX -0.00291 0.00729 0.01484 0.01430 0.02573 102 3PY 0.00119 0.00026 -0.01266 -0.00282 -0.00906 103 3PZ -0.00259 0.00498 -0.00068 0.01854 -0.00179 104 4XX 0.00024 -0.00030 0.00127 -0.00119 0.00139 105 4YY -0.00007 0.00036 -0.00064 0.00103 -0.00063 106 4ZZ 0.00001 0.00038 0.00194 -0.00082 0.00185 107 4XY -0.00027 0.00025 0.00123 0.00074 0.00073 108 4XZ -0.00049 0.00107 0.00619 -0.00141 0.00555 109 4YZ -0.00025 0.00040 0.00130 0.00016 0.00105 110 10 C 1S -0.00081 0.00108 0.00283 0.00030 0.00255 111 2S 0.00203 -0.00181 -0.00628 -0.00017 -0.00486 112 2PX -0.00961 0.02495 0.07963 -0.00868 0.07394 113 2PY -0.00215 0.00412 0.01586 -0.00475 0.01329 114 2PZ -0.00592 0.01177 0.04178 -0.00046 0.03682 115 3S 0.00054 0.00014 -0.01600 -0.01388 -0.01086 116 3PX -0.00684 0.01759 0.06942 -0.01266 0.06700 117 3PY 0.00000 0.00211 0.02337 -0.00347 0.02406 118 3PZ -0.00509 0.00931 0.04607 -0.00075 0.03742 119 4XX -0.00013 0.00020 0.00029 0.00023 0.00057 120 4YY -0.00010 0.00011 -0.00035 0.00051 -0.00016 121 4ZZ 0.00004 -0.00016 0.00074 -0.00118 0.00058 122 4XY 0.00000 -0.00028 -0.00042 0.00071 0.00046 123 4XZ -0.00007 0.00010 0.00113 -0.00026 0.00087 124 4YZ -0.00005 -0.00032 0.00001 0.00007 0.00003 125 11 C 1S -0.00147 0.00106 0.00434 -0.00049 0.00468 126 2S 0.00123 -0.00454 -0.01454 0.00143 -0.01529 127 2PX -0.00411 0.01445 0.01847 -0.00663 0.00157 128 2PY 0.00076 -0.00061 -0.00451 0.00325 -0.00046 129 2PZ -0.00341 0.01438 0.02131 -0.00217 0.01565 130 3S 0.00180 -0.00136 0.02216 -0.01124 0.00472 131 3PX -0.00602 0.01485 0.02983 -0.01356 0.01380 132 3PY 0.00355 -0.00374 0.00267 0.00681 0.00870 133 3PZ -0.00326 0.01037 0.00665 -0.00129 0.01234 134 4XX -0.00073 0.00068 -0.00074 -0.00005 -0.00027 135 4YY -0.00019 -0.00014 -0.00203 0.00055 -0.00171 136 4ZZ -0.00079 0.00054 0.00378 -0.00138 0.00330 137 4XY -0.00064 0.00110 0.00483 -0.00092 0.00453 138 4XZ -0.00042 0.00088 0.00371 -0.00057 0.00410 139 4YZ -0.00008 0.00014 0.00083 -0.00005 0.00075 140 12 C 1S -0.00178 0.00088 -0.00337 -0.00036 -0.00708 141 2S 0.00203 -0.01176 0.00216 0.00342 0.00896 142 2PX 0.01014 -0.01513 -0.09617 0.02836 -0.08501 143 2PY -0.00432 0.00319 0.03274 -0.01781 0.02217 144 2PZ 0.00361 -0.00712 -0.05342 0.01149 -0.05578 145 3S 0.00644 -0.00116 -0.00330 0.00311 0.03656 146 3PX -0.00004 -0.00216 -0.06339 0.01664 -0.06053 147 3PY -0.00140 0.00540 0.00957 0.00036 0.02168 148 3PZ 0.00539 -0.00890 -0.04565 0.02344 -0.04285 149 4XX -0.00117 0.00203 0.00413 -0.00260 0.00356 150 4YY 0.00008 -0.00132 -0.00200 0.00199 -0.00090 151 4ZZ -0.00041 0.00005 0.00061 -0.00069 -0.00119 152 4XY 0.00011 -0.00072 -0.00214 -0.00057 -0.00182 153 4XZ -0.00101 0.00281 0.00601 -0.00293 0.00182 154 4YZ 0.00033 -0.00076 -0.00200 -0.00008 -0.00168 155 13 C 1S -0.00252 0.00480 0.00742 -0.00329 0.00118 156 2S 0.00389 -0.00791 -0.02077 0.00692 -0.00213 157 2PX -0.00833 0.01839 0.02875 -0.01258 0.00751 158 2PY -0.00135 0.00288 0.00193 -0.00484 -0.00437 159 2PZ -0.00374 0.00642 0.00451 -0.00859 -0.00898 160 3S 0.01272 -0.02731 -0.02700 0.02355 -0.01479 161 3PX -0.00698 0.01247 0.00066 -0.00632 0.00749 162 3PY -0.00303 0.00508 0.01966 -0.00941 0.00327 163 3PZ -0.00322 0.00394 0.00522 -0.00968 -0.01192 164 4XX -0.00136 0.00219 0.00744 -0.00215 0.00482 165 4YY 0.00003 -0.00022 -0.00284 0.00071 -0.00169 166 4ZZ 0.00050 -0.00107 -0.00457 0.00136 -0.00251 167 4XY 0.00038 -0.00071 -0.00066 0.00040 -0.00003 168 4XZ -0.00042 0.00107 0.00080 -0.00036 -0.00008 169 4YZ 0.00008 -0.00035 0.00036 -0.00022 0.00084 170 14 H 1S -0.00017 -0.00010 0.00824 -0.00090 0.00462 171 2S -0.00101 0.00165 0.02949 -0.00626 0.02402 172 15 H 1S -0.00158 0.00237 -0.00430 0.00874 -0.00434 173 2S -0.00290 0.00462 0.00196 0.01591 0.00488 174 16 H 1S 0.00351 -0.00613 -0.01582 0.01298 -0.00548 175 2S 0.00300 -0.00427 -0.02177 0.01746 -0.01240 176 17 H 1S 0.00527 -0.00989 -0.02034 0.00879 -0.00528 177 2S 0.00154 -0.00350 -0.01467 0.00002 -0.01674 178 18 H 1S -0.00021 0.00178 0.00449 -0.00132 0.00415 179 2S -0.00032 0.00115 0.01194 -0.00115 0.00746 180 19 H 1S 0.00002 -0.00081 0.00139 -0.00105 -0.00024 181 2S -0.00006 -0.00124 -0.00783 -0.00046 -0.00695 182 20 H 1S -0.06712 0.13219 0.07500 -0.16959 -0.18394 183 2S -0.01672 0.03912 0.03836 -0.14226 -0.16121 184 21 H 1S 0.01685 -0.03779 -0.01256 -0.04265 -0.00218 185 2S 0.02111 -0.04292 -0.02474 -0.07154 0.00607 186 22 H 1S -0.00569 0.01143 0.02669 -0.00982 0.01420 187 2S -0.00774 0.01692 0.06151 -0.01884 0.03320 188 23 H 1S -0.00089 0.00093 -0.00030 -0.00055 0.00171 189 2S -0.00225 0.00354 0.01051 -0.00519 0.00986 36 37 38 39 40 36 3S 0.29974 37 3PX 0.06707 0.12476 38 3PY 0.00400 -0.03309 0.05431 39 3PZ 0.00050 0.06147 -0.02262 0.08174 40 4XX -0.00903 -0.00247 -0.00219 0.00351 0.00257 41 4YY -0.00021 -0.00008 0.00157 -0.00049 -0.00066 42 4ZZ -0.00500 0.00044 -0.00161 -0.00234 -0.00051 43 4XY -0.00208 0.00129 -0.00261 0.00470 0.00076 44 4XZ -0.00357 0.00042 0.00122 0.00012 -0.00029 45 4YZ 0.01236 0.00582 -0.00152 -0.00033 -0.00050 46 4 H 1S -0.00403 -0.00737 0.00321 0.00178 -0.00398 47 2S -0.02483 -0.03243 0.01793 -0.02143 -0.00782 48 5 H 1S 0.03114 -0.01291 -0.01181 0.00639 0.00094 49 2S 0.02963 -0.01988 -0.00732 0.00347 0.00365 50 6 O 1S 0.03492 -0.00476 0.01020 0.00952 -0.00322 51 2S -0.08913 0.01374 -0.02120 -0.02437 0.00839 52 2PX 0.03542 -0.03149 -0.01151 0.03241 -0.00943 53 2PY 0.06758 0.02147 0.04808 0.00629 0.01046 54 2PZ -0.08962 0.07250 0.03329 -0.03091 -0.02940 55 3S -0.13465 0.02488 -0.01207 -0.02983 0.00467 56 3PX 0.00259 -0.02168 0.00068 0.00691 -0.00783 57 3PY 0.05256 0.01955 0.02863 0.00931 0.00632 58 3PZ -0.05650 0.03125 0.02424 -0.02963 -0.02040 59 4XX 0.00520 0.00493 -0.00303 0.00340 -0.00032 60 4YY 0.00233 0.00108 0.00265 0.00113 0.00061 61 4ZZ 0.00370 -0.00569 -0.00102 -0.00309 0.00039 62 4XY 0.00425 -0.00179 0.00214 0.00152 -0.00057 63 4XZ -0.00578 0.00025 0.00086 0.00111 0.00006 64 4YZ -0.00522 0.00470 -0.00169 0.00029 -0.00114 65 7 O 1S -0.02204 0.00010 -0.00840 -0.00190 0.00001 66 2S 0.04462 -0.00144 0.01357 0.00722 0.00037 67 2PX -0.03901 -0.06132 -0.00425 -0.00346 -0.00316 68 2PY 0.12851 0.02260 0.07207 -0.02406 0.00009 69 2PZ -0.01854 -0.06055 0.04181 -0.03841 -0.00257 70 3S 0.08731 0.00884 0.03795 -0.00346 -0.00164 71 3PX -0.03137 -0.05163 0.00043 -0.01115 -0.00260 72 3PY 0.08188 0.00998 0.05021 -0.01959 0.00019 73 3PZ -0.02234 -0.05509 0.03131 -0.03403 -0.00153 74 4XX 0.00069 0.00177 -0.00133 0.00260 -0.00003 75 4YY -0.00732 -0.00045 -0.00374 0.00171 0.00023 76 4ZZ -0.00196 -0.00144 -0.00125 -0.00161 0.00020 77 4XY 0.00006 0.00314 -0.00169 0.00009 0.00042 78 4XZ -0.00026 0.00114 0.00043 -0.00069 0.00002 79 4YZ -0.00025 -0.00006 -0.00031 0.00022 -0.00011 80 8 C 1S 0.00590 0.00659 -0.00087 0.00573 -0.00012 81 2S -0.00783 -0.01730 0.00302 -0.00704 0.00019 82 2PX 0.01472 0.01932 0.00355 0.00954 -0.00068 83 2PY 0.00699 0.00217 0.00162 0.00872 -0.00028 84 2PZ -0.01729 -0.01184 0.00358 -0.00538 -0.00014 85 3S -0.02351 -0.04975 0.01821 -0.03324 -0.00132 86 3PX 0.00234 0.00344 0.00167 0.00066 -0.00064 87 3PY 0.00614 -0.00336 0.00512 0.00081 -0.00024 88 3PZ -0.01200 -0.01094 0.00280 -0.00580 -0.00021 89 4XX 0.00063 0.00100 0.00021 0.00097 -0.00006 90 4YY -0.00002 -0.00068 0.00047 -0.00066 0.00003 91 4ZZ -0.00020 0.00017 -0.00081 -0.00019 -0.00002 92 4XY -0.00068 0.00054 0.00060 -0.00011 0.00007 93 4XZ 0.00133 0.00122 -0.00003 0.00086 -0.00001 94 4YZ -0.00091 -0.00033 0.00057 -0.00004 -0.00002 95 9 C 1S -0.00273 0.00469 -0.00258 0.00230 -0.00010 96 2S -0.01788 -0.01286 -0.00143 -0.01589 0.00008 97 2PX 0.00112 0.00854 -0.01043 0.00856 0.00067 98 2PY 0.04082 0.00807 0.01208 0.00736 -0.00035 99 2PZ -0.00820 0.02080 -0.01393 -0.00722 0.00020 100 3S -0.00972 0.00120 -0.00633 -0.00800 0.00043 101 3PX 0.00297 0.01712 -0.01235 0.01410 0.00098 102 3PY 0.00289 -0.00776 0.00361 -0.00454 -0.00086 103 3PZ -0.00039 0.00678 -0.00139 -0.00698 -0.00015 104 4XX 0.00013 0.00034 0.00014 0.00142 -0.00003 105 4YY 0.00170 -0.00053 0.00098 -0.00051 -0.00004 106 4ZZ 0.00004 0.00198 -0.00133 0.00116 0.00004 107 4XY 0.00048 0.00049 0.00017 0.00049 -0.00002 108 4XZ 0.00208 0.00506 -0.00188 0.00352 0.00011 109 4YZ 0.00116 0.00053 0.00013 0.00100 0.00003 110 10 C 1S 0.00322 0.00175 0.00071 0.00132 -0.00011 111 2S -0.01717 -0.00019 -0.00700 -0.00757 0.00030 112 2PX 0.02582 0.07630 -0.03392 0.04359 0.00113 113 2PY 0.00653 0.02019 -0.00773 0.00503 0.00025 114 2PZ 0.04040 0.03050 -0.00100 0.03445 0.00034 115 3S -0.01583 -0.01135 -0.00543 -0.00496 -0.00046 116 3PX 0.02582 0.06201 -0.02752 0.04226 0.00154 117 3PY 0.00757 0.02275 -0.00859 0.01209 0.00065 118 3PZ 0.02019 0.03710 -0.01204 0.02567 0.00092 119 4XX 0.00058 0.00019 -0.00002 0.00056 0.00000 120 4YY 0.00130 -0.00030 0.00056 0.00012 0.00004 121 4ZZ -0.00033 0.00036 -0.00039 0.00040 0.00008 122 4XY -0.00078 -0.00031 -0.00069 -0.00021 0.00016 123 4XZ 0.00070 0.00039 0.00028 0.00058 -0.00003 124 4YZ 0.00103 -0.00091 0.00070 0.00087 0.00005 125 11 C 1S 0.00628 0.00386 -0.00121 0.00700 -0.00017 126 2S 0.00376 -0.01646 0.01052 -0.00538 0.00025 127 2PX 0.02070 0.02051 0.00789 0.00982 -0.00359 128 2PY -0.00930 -0.00477 -0.00273 -0.00211 0.00040 129 2PZ -0.00712 0.03437 -0.01735 -0.00168 -0.00053 130 3S 0.00523 0.01599 0.00056 0.00406 -0.00201 131 3PX 0.02070 0.02878 -0.00179 0.01374 -0.00155 132 3PY -0.00412 0.00352 -0.00221 0.00167 0.00031 133 3PZ 0.01025 0.01175 -0.00330 0.00581 0.00088 134 4XX 0.00014 0.00003 -0.00001 -0.00048 -0.00008 135 4YY -0.00167 -0.00135 -0.00028 -0.00116 0.00002 136 4ZZ 0.00222 0.00275 -0.00112 0.00202 0.00034 137 4XY 0.00139 0.00429 -0.00220 0.00254 0.00016 138 4XZ 0.00138 0.00246 -0.00125 0.00261 0.00009 139 4YZ 0.00157 -0.00007 0.00037 0.00142 -0.00004 140 12 C 1S 0.01628 0.00364 0.00003 0.00155 -0.00145 141 2S -0.00060 -0.00783 0.00569 0.00701 0.00260 142 2PX -0.03821 -0.05825 0.03776 -0.05985 -0.00450 143 2PY 0.03809 0.02308 0.00623 0.01613 0.00217 144 2PZ 0.00097 -0.04995 0.02706 -0.01993 -0.00488 145 3S 0.01382 -0.00398 0.00071 0.01976 0.00638 146 3PX -0.01592 -0.04197 0.02790 -0.03871 -0.00377 147 3PY 0.01740 0.00784 -0.00033 0.01251 0.00275 148 3PZ -0.01385 -0.03717 0.02218 -0.02312 -0.00391 149 4XX 0.00247 0.00354 -0.00196 0.00187 -0.00016 150 4YY -0.00286 -0.00205 -0.00003 -0.00072 0.00001 151 4ZZ 0.00019 0.00070 0.00085 -0.00039 -0.00010 152 4XY -0.00121 -0.00115 0.00007 -0.00128 0.00002 153 4XZ 0.00361 0.00414 -0.00154 0.00210 -0.00029 154 4YZ -0.00034 -0.00204 0.00065 -0.00043 -0.00009 155 13 C 1S 0.00752 0.00620 -0.00413 0.00045 -0.00102 156 2S -0.01863 -0.00786 0.00703 -0.00999 0.00157 157 2PX 0.03653 0.01115 -0.02235 0.01892 -0.00369 158 2PY 0.00837 -0.00189 -0.00382 -0.00287 -0.00007 159 2PZ 0.02678 0.00121 -0.01032 -0.00722 -0.00053 160 3S -0.03284 -0.01694 0.01114 -0.01681 0.00053 161 3PX 0.01725 -0.00040 -0.00820 0.00772 -0.00120 162 3PY 0.01615 0.01070 -0.00503 0.00599 0.00009 163 3PZ 0.01052 0.00266 -0.00539 -0.00719 -0.00164 164 4XX 0.00463 0.00475 -0.00286 0.00364 0.00008 165 4YY -0.00125 -0.00209 0.00033 -0.00131 -0.00006 166 4ZZ -0.00270 -0.00276 0.00257 -0.00178 -0.00011 167 4XY -0.00136 -0.00007 0.00068 -0.00051 0.00012 168 4XZ 0.00062 0.00061 -0.00055 0.00031 -0.00013 169 4YZ -0.00098 0.00028 0.00030 0.00063 0.00010 170 14 H 1S 0.00309 0.00533 0.00560 0.00481 -0.00021 171 2S 0.00911 0.02228 0.00153 0.01616 0.00068 172 15 H 1S 0.01882 -0.00227 0.00882 -0.00334 -0.00027 173 2S 0.02528 0.00329 0.00983 0.00171 0.00021 174 16 H 1S -0.02333 -0.01587 -0.00394 -0.00445 0.00013 175 2S -0.02506 -0.01980 -0.00221 -0.00895 -0.00085 176 17 H 1S -0.03049 -0.00988 0.01593 -0.00562 0.00064 177 2S -0.02129 -0.00874 0.01605 -0.00795 -0.00125 178 18 H 1S -0.00487 0.01027 -0.00725 -0.00467 0.00094 179 2S -0.00908 0.01681 -0.01081 -0.00448 0.00039 180 19 H 1S 0.00819 -0.00087 0.00425 0.00481 0.00001 181 2S 0.01021 -0.00999 0.00992 0.00221 -0.00018 182 20 H 1S 0.13428 0.02269 -0.03641 -0.06119 -0.00934 183 2S 0.04262 -0.00485 -0.02193 -0.05495 -0.00724 184 21 H 1S -0.07012 -0.00642 -0.02494 -0.00021 0.00263 185 2S -0.06766 -0.00799 -0.02648 -0.00149 0.00349 186 22 H 1S 0.02483 0.01504 -0.01742 0.01523 -0.00108 187 2S 0.03965 0.03713 -0.02693 0.03098 -0.00019 188 23 H 1S 0.00694 0.00101 -0.00437 0.00150 0.00022 189 2S 0.00815 0.01119 -0.01101 0.00609 0.00037 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00036 0.00177 43 4XY -0.00008 -0.00055 0.00157 44 4XZ 0.00086 -0.00049 -0.00038 0.00159 45 4YZ 0.00004 0.00000 -0.00056 0.00008 0.00181 46 4 H 1S -0.00003 0.00291 -0.00086 -0.00022 -0.00136 47 2S 0.00012 0.00705 -0.00259 -0.00116 -0.00381 48 5 H 1S 0.00056 -0.00333 0.00174 0.00116 0.00005 49 2S 0.00073 -0.00571 0.00256 0.00167 -0.00088 50 6 O 1S 0.00182 -0.00090 -0.00469 0.00505 0.00413 51 2S -0.00409 0.00235 0.01079 -0.01161 -0.00922 52 2PX -0.00918 0.01398 0.00448 -0.02005 -0.01220 53 2PY -0.01653 0.00639 -0.01262 -0.01476 0.00927 54 2PZ 0.00565 0.02477 -0.01652 0.00340 0.00084 55 3S -0.00025 0.00267 0.01469 -0.00972 -0.01448 56 3PX -0.00558 0.01124 -0.00028 -0.01187 -0.00699 57 3PY -0.01096 0.00436 -0.00711 -0.01042 0.00564 58 3PZ 0.00316 0.01746 -0.01091 0.00064 -0.00083 59 4XX -0.00004 0.00019 0.00022 -0.00006 0.00013 60 4YY -0.00085 0.00032 -0.00094 -0.00074 0.00074 61 4ZZ 0.00003 -0.00048 0.00014 0.00023 0.00017 62 4XY -0.00024 0.00030 0.00006 -0.00079 -0.00053 63 4XZ 0.00022 -0.00002 -0.00024 0.00065 0.00001 64 4YZ 0.00030 0.00107 -0.00033 0.00029 0.00010 65 7 O 1S -0.00112 -0.00027 0.00006 -0.00024 -0.00031 66 2S 0.00166 0.00067 0.00010 0.00049 0.00054 67 2PX 0.00309 0.00288 -0.00582 0.00024 0.00542 68 2PY -0.00537 0.00049 0.00299 -0.00140 -0.00364 69 2PZ -0.00238 0.00310 0.00420 -0.00091 -0.00347 70 3S 0.00285 -0.00036 0.00068 0.00291 0.00097 71 3PX 0.00146 0.00278 -0.00413 0.00006 0.00252 72 3PY -0.00403 0.00066 0.00134 -0.00124 -0.00270 73 3PZ -0.00135 0.00229 0.00166 -0.00035 -0.00313 74 4XX 0.00007 -0.00004 0.00054 -0.00008 0.00008 75 4YY 0.00005 -0.00002 -0.00036 -0.00014 0.00034 76 4ZZ -0.00008 0.00005 -0.00011 0.00004 -0.00041 77 4XY -0.00039 0.00015 0.00033 -0.00011 -0.00019 78 4XZ -0.00029 0.00022 0.00000 -0.00009 0.00008 79 4YZ 0.00036 -0.00031 -0.00040 0.00015 0.00004 80 8 C 1S 0.00005 -0.00043 0.00017 0.00013 0.00020 81 2S 0.00008 0.00076 -0.00072 -0.00013 -0.00039 82 2PX 0.00046 -0.00081 0.00117 0.00000 0.00086 83 2PY -0.00026 -0.00015 -0.00033 0.00030 0.00029 84 2PZ 0.00027 0.00080 0.00008 0.00001 -0.00017 85 3S -0.00051 0.00260 -0.00093 -0.00190 -0.00113 86 3PX 0.00060 -0.00021 0.00002 0.00029 0.00053 87 3PY -0.00012 0.00006 -0.00104 0.00101 -0.00020 88 3PZ -0.00002 0.00076 0.00008 -0.00045 -0.00033 89 4XX 0.00007 -0.00007 0.00035 -0.00009 0.00034 90 4YY -0.00001 0.00001 -0.00013 0.00005 -0.00013 91 4ZZ -0.00004 0.00003 -0.00023 0.00006 -0.00018 92 4XY -0.00001 -0.00004 0.00004 0.00000 -0.00001 93 4XZ 0.00003 -0.00007 0.00002 0.00002 0.00001 94 4YZ 0.00003 0.00001 -0.00005 0.00000 -0.00007 95 9 C 1S 0.00014 -0.00016 -0.00029 0.00012 -0.00042 96 2S -0.00011 0.00093 0.00009 -0.00031 0.00030 97 2PX -0.00040 0.00007 -0.00546 0.00234 -0.00522 98 2PY 0.00008 -0.00083 -0.00217 0.00093 -0.00158 99 2PZ -0.00049 -0.00005 -0.00308 0.00171 -0.00311 100 3S 0.00088 -0.00051 -0.00001 0.00077 0.00202 101 3PX -0.00024 -0.00054 -0.00373 0.00235 -0.00404 102 3PY -0.00030 0.00100 -0.00080 -0.00078 -0.00121 103 3PZ -0.00009 -0.00011 -0.00275 0.00178 -0.00259 104 4XX 0.00002 0.00000 0.00022 -0.00009 0.00017 105 4YY -0.00001 0.00001 -0.00012 0.00006 -0.00007 106 4ZZ -0.00003 -0.00004 0.00002 -0.00003 -0.00005 107 4XY 0.00003 -0.00007 0.00009 0.00008 0.00009 108 4XZ 0.00004 -0.00023 0.00026 -0.00006 0.00011 109 4YZ 0.00003 -0.00008 0.00010 -0.00001 0.00008 110 10 C 1S -0.00013 -0.00033 0.00019 -0.00001 0.00005 111 2S 0.00012 0.00043 -0.00064 0.00032 -0.00062 112 2PX 0.00060 -0.00323 0.00062 -0.00079 -0.00010 113 2PY -0.00051 -0.00056 0.00022 0.00004 0.00000 114 2PZ 0.00067 -0.00211 0.00096 -0.00078 0.00077 115 3S 0.00001 0.00080 0.00111 -0.00195 0.00064 116 3PX 0.00039 -0.00298 0.00146 -0.00054 0.00051 117 3PY -0.00041 -0.00042 -0.00024 0.00065 -0.00063 118 3PZ 0.00063 -0.00198 0.00013 0.00062 0.00050 119 4XX 0.00001 -0.00004 -0.00005 0.00002 -0.00004 120 4YY 0.00000 -0.00003 -0.00008 0.00006 -0.00008 121 4ZZ 0.00000 -0.00006 0.00023 -0.00007 0.00020 122 4XY -0.00008 0.00002 -0.00031 0.00031 -0.00030 123 4XZ 0.00003 -0.00005 0.00019 -0.00005 0.00021 124 4YZ -0.00004 0.00001 -0.00002 0.00011 -0.00004 125 11 C 1S -0.00029 -0.00095 0.00007 -0.00034 -0.00007 126 2S -0.00008 0.00042 0.00026 0.00041 0.00025 127 2PX 0.00185 -0.00117 0.00514 -0.00639 0.00503 128 2PY 0.00028 0.00018 -0.00109 0.00051 -0.00085 129 2PZ 0.00138 -0.00155 0.00182 -0.00302 0.00227 130 3S -0.00025 0.00264 -0.00148 -0.00013 0.00005 131 3PX 0.00116 -0.00164 0.00405 -0.00435 0.00456 132 3PY -0.00011 0.00033 -0.00142 0.00108 -0.00177 133 3PZ 0.00057 -0.00229 0.00286 -0.00204 0.00225 134 4XX 0.00000 0.00003 0.00001 -0.00014 0.00004 135 4YY 0.00008 -0.00005 -0.00003 -0.00004 0.00001 136 4ZZ -0.00010 -0.00020 0.00001 0.00024 0.00005 137 4XY -0.00001 -0.00016 -0.00002 0.00010 -0.00005 138 4XZ -0.00003 -0.00007 -0.00001 0.00012 -0.00003 139 4YZ 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 140 12 C 1S -0.00025 -0.00002 0.00060 -0.00108 0.00072 141 2S -0.00060 -0.00077 -0.00158 0.00262 -0.00176 142 2PX 0.00146 0.00198 0.00189 -0.00601 0.00142 143 2PY -0.00225 -0.00006 0.00082 0.00199 0.00062 144 2PZ 0.00099 0.00252 0.00154 -0.00294 0.00120 145 3S -0.00161 -0.00388 0.00039 0.00235 -0.00168 146 3PX 0.00109 0.00145 0.00156 -0.00458 0.00232 147 3PY -0.00074 -0.00224 0.00189 0.00115 0.00026 148 3PZ 0.00119 0.00186 0.00098 -0.00211 -0.00021 149 4XX -0.00007 0.00014 0.00005 -0.00007 0.00008 150 4YY 0.00015 -0.00003 -0.00011 0.00007 -0.00014 151 4ZZ 0.00002 0.00004 0.00014 -0.00016 0.00021 152 4XY 0.00001 0.00003 -0.00001 -0.00011 -0.00003 153 4XZ 0.00009 -0.00001 0.00024 -0.00027 0.00044 154 4YZ 0.00000 0.00010 -0.00002 -0.00001 -0.00005 155 13 C 1S 0.00005 -0.00016 0.00019 0.00002 0.00076 156 2S -0.00062 -0.00010 -0.00037 -0.00007 -0.00131 157 2PX 0.00094 0.00063 0.00065 -0.00012 0.00182 158 2PY 0.00025 0.00044 -0.00021 0.00013 -0.00009 159 2PZ -0.00026 0.00031 -0.00053 0.00085 0.00048 160 3S 0.00010 0.00097 -0.00252 0.00241 -0.00406 161 3PX -0.00021 0.00054 0.00016 -0.00067 0.00018 162 3PY 0.00016 -0.00021 -0.00030 0.00049 0.00080 163 3PZ -0.00010 0.00151 -0.00096 -0.00008 0.00020 164 4XX -0.00005 -0.00011 -0.00002 0.00026 0.00012 165 4YY 0.00005 0.00008 -0.00005 -0.00009 -0.00007 166 4ZZ 0.00000 0.00012 0.00006 -0.00026 -0.00005 167 4XY -0.00001 -0.00004 -0.00003 0.00001 -0.00007 168 4XZ 0.00004 0.00001 0.00005 -0.00010 0.00011 169 4YZ -0.00003 -0.00002 0.00003 0.00002 -0.00001 170 14 H 1S 0.00033 -0.00032 0.00128 -0.00034 0.00108 171 2S 0.00028 -0.00144 0.00305 -0.00062 0.00220 172 15 H 1S 0.00011 -0.00015 -0.00109 0.00042 -0.00054 173 2S 0.00003 -0.00073 -0.00139 0.00109 -0.00106 174 16 H 1S 0.00115 -0.00051 -0.00130 0.00029 -0.00132 175 2S 0.00170 -0.00047 -0.00010 -0.00036 -0.00092 176 17 H 1S -0.00016 0.00013 0.00028 -0.00112 -0.00061 177 2S 0.00008 0.00120 0.00041 -0.00224 0.00075 178 18 H 1S -0.00008 -0.00042 -0.00001 0.00034 0.00014 179 2S -0.00004 0.00006 -0.00063 0.00061 -0.00044 180 19 H 1S 0.00001 -0.00010 0.00040 -0.00019 0.00037 181 2S -0.00014 0.00003 0.00092 -0.00060 0.00057 182 20 H 1S -0.00166 0.00675 -0.00634 -0.00355 0.01346 183 2S -0.00147 0.00844 -0.00604 -0.00266 0.01024 184 21 H 1S 0.00051 0.00228 0.00243 -0.00114 -0.00701 185 2S -0.00296 0.00487 0.00041 -0.00216 -0.00665 186 22 H 1S 0.00009 -0.00012 0.00011 0.00077 0.00087 187 2S 0.00024 -0.00138 0.00081 0.00156 0.00221 188 23 H 1S -0.00038 -0.00001 -0.00092 0.00021 -0.00054 189 2S -0.00044 -0.00021 -0.00096 0.00034 -0.00087 46 47 48 49 50 46 4 H 1S 0.22402 47 2S 0.19017 0.21160 48 5 H 1S -0.04283 -0.08777 0.22383 49 2S -0.07922 -0.11037 0.16992 0.15540 50 6 O 1S 0.00800 0.00099 0.01124 0.00726 2.07561 51 2S -0.02060 -0.00589 -0.02518 -0.01492 -0.17780 52 2PX 0.06402 0.12382 -0.00179 -0.02317 0.00635 53 2PY -0.01287 -0.03427 -0.01430 -0.03433 0.03934 54 2PZ 0.05219 0.13135 -0.06393 -0.11718 -0.01475 55 3S -0.03250 0.00357 -0.05215 -0.03217 -0.24635 56 3PX 0.05655 0.09829 -0.01058 -0.03130 0.00454 57 3PY -0.00786 -0.02123 -0.00657 -0.02008 0.02576 58 3PZ 0.04858 0.10801 -0.05251 -0.08468 -0.01068 59 4XX 0.00535 0.00405 0.00088 -0.00048 -0.01619 60 4YY -0.00056 -0.00324 0.00015 -0.00212 -0.01262 61 4ZZ -0.00300 -0.00390 0.00489 0.00625 -0.01277 62 4XY -0.00115 0.00318 -0.00129 -0.00065 0.00166 63 4XZ 0.00171 0.00188 -0.00491 -0.00411 0.00340 64 4YZ -0.00049 0.00198 0.00201 -0.00132 -0.00109 65 7 O 1S 0.00800 0.00099 0.01124 0.00726 0.00077 66 2S -0.02060 -0.00588 -0.02518 -0.01492 -0.00160 67 2PX 0.06402 0.12382 -0.00179 -0.02316 0.00911 68 2PY 0.01287 0.03427 0.01430 0.03434 -0.01112 69 2PZ 0.05218 0.13133 -0.06392 -0.11716 -0.00308 70 3S -0.03249 0.00359 -0.05216 -0.03218 -0.01101 71 3PX 0.05655 0.09829 -0.01057 -0.03130 0.01177 72 3PY 0.00786 0.02123 0.00658 0.02009 -0.00498 73 3PZ 0.04857 0.10798 -0.05249 -0.08466 -0.00395 74 4XX 0.00535 0.00405 0.00088 -0.00048 0.00000 75 4YY -0.00056 -0.00325 0.00015 -0.00212 0.00031 76 4ZZ -0.00300 -0.00390 0.00490 0.00625 -0.00004 77 4XY 0.00115 -0.00318 0.00129 0.00065 -0.00099 78 4XZ 0.00171 0.00188 -0.00491 -0.00411 -0.00039 79 4YZ 0.00049 -0.00198 -0.00201 0.00131 0.00056 80 8 C 1S -0.00114 -0.00344 0.00010 -0.00052 0.00015 81 2S 0.00218 0.00716 0.00011 0.00168 0.00042 82 2PX -0.00312 -0.01062 0.00003 -0.00246 -0.00038 83 2PY -0.00017 0.00033 0.00019 0.00261 0.00041 84 2PZ 0.00208 0.00672 -0.00255 -0.00161 -0.00059 85 3S 0.01394 0.03203 -0.00591 -0.00468 -0.00489 86 3PX -0.00034 -0.00213 0.00051 -0.00073 0.00124 87 3PY 0.00267 0.00669 -0.00053 0.00162 0.00170 88 3PZ 0.00684 0.01308 -0.00587 -0.00808 -0.00039 89 4XX -0.00083 -0.00196 0.00010 0.00038 -0.00012 90 4YY 0.00030 0.00080 -0.00005 -0.00008 0.00003 91 4ZZ 0.00070 0.00139 -0.00018 -0.00057 0.00011 92 4XY 0.00000 -0.00004 -0.00003 -0.00004 -0.00017 93 4XZ -0.00014 -0.00051 0.00000 -0.00012 0.00006 94 4YZ 0.00026 0.00047 -0.00018 -0.00030 -0.00003 95 9 C 1S 0.00153 0.00193 -0.00090 -0.00194 0.00002 96 2S -0.00249 -0.00161 0.00132 0.00386 -0.00146 97 2PX 0.01279 0.02779 -0.00530 -0.01243 0.00291 98 2PY 0.00197 0.00339 -0.00104 -0.00333 0.00134 99 2PZ 0.00485 0.00984 -0.00239 -0.00848 0.00101 100 3S -0.01619 -0.02884 0.01208 0.02081 0.00457 101 3PX 0.00530 0.01288 -0.00158 -0.00649 0.00208 102 3PY 0.01054 0.01948 -0.00876 -0.01472 -0.00260 103 3PZ 0.00919 0.01836 -0.00401 -0.00774 0.00092 104 4XX 0.00061 0.00067 -0.00031 -0.00056 -0.00012 105 4YY -0.00012 0.00015 -0.00002 -0.00005 -0.00012 106 4ZZ -0.00010 -0.00040 0.00003 -0.00026 -0.00010 107 4XY -0.00014 -0.00043 -0.00004 0.00022 0.00009 108 4XZ -0.00018 -0.00174 0.00001 -0.00094 0.00001 109 4YZ -0.00016 -0.00049 0.00002 0.00021 0.00003 110 10 C 1S -0.00043 -0.00064 0.00050 0.00031 0.00017 111 2S -0.00224 -0.00291 0.00107 0.00288 -0.00032 112 2PX -0.00287 -0.02266 0.00435 -0.01398 0.00064 113 2PY -0.00129 -0.00476 0.00073 0.00266 -0.00007 114 2PZ -0.00121 -0.01121 0.00111 -0.00045 0.00055 115 3S 0.00698 0.01047 -0.00790 -0.01358 -0.00149 116 3PX -0.00700 -0.02740 0.00600 -0.00451 0.00036 117 3PY -0.00194 -0.00600 0.00033 0.00105 -0.00011 118 3PZ -0.00765 -0.02104 0.00598 0.00646 0.00205 119 4XX 0.00009 0.00027 0.00017 0.00001 0.00009 120 4YY -0.00041 -0.00060 0.00029 0.00042 0.00005 121 4ZZ -0.00097 -0.00196 0.00050 0.00117 -0.00009 122 4XY 0.00025 0.00113 -0.00017 0.00023 0.00039 123 4XZ -0.00031 -0.00089 0.00018 0.00015 0.00001 124 4YZ -0.00007 0.00010 0.00001 0.00039 0.00016 125 11 C 1S -0.00043 -0.00064 0.00050 0.00031 -0.00016 126 2S -0.00223 -0.00291 0.00107 0.00288 0.00196 127 2PX -0.00287 -0.02266 0.00435 -0.01399 -0.00628 128 2PY 0.00129 0.00476 -0.00073 -0.00265 -0.00032 129 2PZ -0.00121 -0.01121 0.00111 -0.00045 -0.00258 130 3S 0.00698 0.01046 -0.00790 -0.01358 0.00144 131 3PX -0.00700 -0.02740 0.00600 -0.00452 -0.00170 132 3PY 0.00194 0.00600 -0.00032 -0.00104 -0.00117 133 3PZ -0.00764 -0.02104 0.00598 0.00645 -0.00120 134 4XX 0.00009 0.00026 0.00017 0.00001 0.00003 135 4YY -0.00041 -0.00060 0.00029 0.00042 0.00028 136 4ZZ -0.00097 -0.00196 0.00050 0.00117 0.00067 137 4XY -0.00025 -0.00113 0.00017 -0.00023 0.00020 138 4XZ -0.00031 -0.00089 0.00018 0.00015 0.00018 139 4YZ 0.00007 -0.00011 -0.00001 -0.00039 0.00005 140 12 C 1S 0.00153 0.00193 -0.00090 -0.00194 -0.00086 141 2S -0.00249 -0.00161 0.00132 0.00386 0.00337 142 2PX 0.01279 0.02778 -0.00530 -0.01244 -0.01007 143 2PY -0.00197 -0.00339 0.00104 0.00333 0.00120 144 2PZ 0.00486 0.00984 -0.00239 -0.00849 -0.00238 145 3S -0.01619 -0.02883 0.01208 0.02082 0.00144 146 3PX 0.00529 0.01287 -0.00157 -0.00649 -0.00263 147 3PY -0.01053 -0.01947 0.00875 0.01472 -0.00207 148 3PZ 0.00920 0.01837 -0.00401 -0.00776 -0.00641 149 4XX 0.00061 0.00067 -0.00031 -0.00056 0.00006 150 4YY -0.00012 0.00015 -0.00002 -0.00005 0.00031 151 4ZZ -0.00010 -0.00040 0.00003 -0.00026 0.00003 152 4XY 0.00014 0.00043 0.00004 -0.00022 -0.00009 153 4XZ -0.00018 -0.00174 0.00001 -0.00094 -0.00002 154 4YZ 0.00016 0.00049 -0.00002 -0.00021 -0.00011 155 13 C 1S -0.00114 -0.00344 0.00010 -0.00052 0.00044 156 2S 0.00218 0.00716 0.00011 0.00169 -0.00157 157 2PX -0.00312 -0.01061 0.00003 -0.00246 0.00371 158 2PY 0.00017 -0.00032 -0.00020 -0.00261 0.00109 159 2PZ 0.00208 0.00672 -0.00255 -0.00161 0.00111 160 3S 0.01394 0.03204 -0.00592 -0.00468 -0.00155 161 3PX -0.00034 -0.00213 0.00051 -0.00073 0.00042 162 3PY -0.00267 -0.00668 0.00053 -0.00162 0.00367 163 3PZ 0.00684 0.01308 -0.00587 -0.00808 -0.00071 164 4XX -0.00083 -0.00196 0.00010 0.00038 0.00051 165 4YY 0.00030 0.00080 -0.00005 -0.00008 -0.00008 166 4ZZ 0.00070 0.00139 -0.00018 -0.00057 -0.00048 167 4XY 0.00000 0.00004 0.00003 0.00004 -0.00014 168 4XZ -0.00014 -0.00051 0.00000 -0.00012 0.00004 169 4YZ -0.00026 -0.00047 0.00018 0.00030 0.00009 170 14 H 1S -0.00321 -0.00781 0.00041 0.00111 -0.00085 171 2S -0.01107 -0.02543 0.00364 0.00546 -0.00168 172 15 H 1S -0.00109 -0.00068 0.00047 0.00052 0.00034 173 2S -0.00100 -0.00061 0.00155 0.00166 0.00124 174 16 H 1S -0.00109 -0.00069 0.00047 0.00052 0.00125 175 2S -0.00100 -0.00061 0.00154 0.00166 -0.00309 176 17 H 1S 0.00165 0.00327 0.00038 0.00004 -0.00258 177 2S 0.00413 0.00566 -0.00304 -0.00684 -0.00236 178 18 H 1S -0.00125 -0.00258 0.00014 0.00522 0.00130 179 2S 0.00030 0.00182 0.00040 0.00335 -0.00056 180 19 H 1S -0.00126 -0.00258 0.00014 0.00522 -0.00024 181 2S 0.00030 0.00182 0.00039 0.00335 -0.00051 182 20 H 1S 0.00316 0.00886 -0.00859 -0.01971 0.01282 183 2S 0.01188 0.02654 -0.02133 -0.03375 0.01379 184 21 H 1S 0.00316 0.00887 -0.00859 -0.01971 -0.00279 185 2S 0.01188 0.02655 -0.02133 -0.03374 -0.00197 186 22 H 1S -0.00321 -0.00781 0.00041 0.00112 0.00282 187 2S -0.01107 -0.02542 0.00364 0.00546 0.00487 188 23 H 1S 0.00165 0.00327 0.00038 0.00004 0.00093 189 2S 0.00413 0.00566 -0.00304 -0.00684 0.00142 51 52 53 54 55 51 2S 0.50274 52 2PX -0.01601 0.61885 53 2PY -0.07419 0.05188 0.66751 54 2PZ 0.02199 0.12916 -0.00014 0.74394 55 3S 0.59440 -0.01665 -0.21221 0.11221 0.76071 56 3PX -0.01073 0.37202 0.06154 0.14981 -0.01067 57 3PY -0.04951 0.05989 0.42595 -0.00044 -0.13516 58 3PZ 0.01636 0.13504 -0.00833 0.49391 0.07659 59 4XX -0.00079 0.00623 -0.00495 0.00255 -0.00067 60 4YY -0.00842 0.00036 0.04101 0.00096 -0.01783 61 4ZZ -0.00781 -0.00492 -0.00627 -0.01862 -0.01081 62 4XY -0.00377 0.02714 0.00460 0.00501 -0.00352 63 4XZ -0.00726 -0.00844 -0.00122 0.00375 -0.00700 64 4YZ 0.00217 0.00342 -0.00833 0.02953 0.00677 65 7 O 1S -0.00160 0.00911 0.01112 -0.00308 -0.01101 66 2S 0.00452 -0.01813 -0.02883 0.00327 0.02307 67 2PX -0.01813 0.00975 -0.00655 0.01638 -0.07524 68 2PY 0.02882 0.00657 0.13503 0.00430 0.06166 69 2PZ 0.00327 0.01638 -0.00430 -0.01313 0.01876 70 3S 0.02307 -0.07521 -0.06166 0.01880 0.06979 71 3PX -0.02563 0.02104 -0.00493 0.01562 -0.06317 72 3PY 0.01321 0.01231 0.10395 0.00629 0.03228 73 3PZ 0.00690 0.01003 -0.00412 -0.01053 0.01395 74 4XX 0.00009 0.00255 -0.00359 -0.00262 0.00030 75 4YY -0.00108 -0.00115 0.00255 -0.00063 -0.00505 76 4ZZ 0.00051 0.00203 -0.00079 -0.00134 0.00033 77 4XY 0.00234 -0.00159 0.00245 -0.00156 0.00364 78 4XZ 0.00093 0.00036 0.00260 0.00269 0.00163 79 4YZ -0.00137 -0.00055 -0.00314 0.00084 -0.00165 80 8 C 1S -0.00021 -0.00393 -0.00083 -0.00361 -0.00062 81 2S -0.00070 0.00729 -0.00074 0.00759 -0.00499 82 2PX 0.00066 -0.00858 -0.00008 -0.00807 0.00698 83 2PY -0.00025 -0.00458 -0.00242 -0.00167 -0.00506 84 2PZ 0.00108 0.00520 0.00214 0.00526 0.00338 85 3S 0.01225 0.03589 0.01185 0.03073 0.01358 86 3PX -0.00373 -0.00294 -0.00707 0.00085 -0.00142 87 3PY -0.00436 -0.00522 -0.00814 0.00401 -0.00753 88 3PZ 0.00091 0.00687 0.00425 0.00183 0.00146 89 4XX 0.00034 -0.00105 0.00003 -0.00118 0.00070 90 4YY -0.00012 0.00047 -0.00019 0.00025 -0.00016 91 4ZZ -0.00034 0.00047 -0.00049 0.00073 -0.00058 92 4XY 0.00034 0.00025 0.00005 -0.00016 0.00126 93 4XZ -0.00013 -0.00064 -0.00020 -0.00038 -0.00016 94 4YZ -0.00002 0.00013 -0.00009 0.00034 0.00041 95 9 C 1S -0.00038 -0.00122 -0.00050 -0.00102 0.00101 96 2S 0.00284 0.00717 0.00170 0.00620 0.00704 97 2PX -0.00861 -0.00222 -0.00769 0.00801 -0.01493 98 2PY -0.00305 -0.00519 -0.00657 0.00389 -0.00945 99 2PZ -0.00526 -0.00201 -0.00397 0.00418 0.00559 100 3S -0.01156 -0.01280 -0.00838 -0.00220 -0.00783 101 3PX -0.00614 -0.00674 -0.00806 -0.00039 -0.01131 102 3PY 0.00614 0.01517 -0.00077 0.01151 0.00439 103 3PZ -0.00469 -0.00523 -0.00886 0.00887 0.00200 104 4XX 0.00034 0.00028 0.00028 -0.00064 -0.00003 105 4YY 0.00021 0.00017 -0.00052 0.00104 0.00004 106 4ZZ 0.00019 -0.00013 0.00023 -0.00053 0.00037 107 4XY -0.00022 -0.00113 -0.00053 -0.00061 -0.00019 108 4XZ 0.00001 -0.00181 0.00036 -0.00291 0.00034 109 4YZ 0.00002 -0.00051 -0.00004 -0.00067 -0.00034 110 10 C 1S 0.00030 -0.00062 0.00034 -0.00117 -0.00277 111 2S -0.00040 -0.00050 -0.00148 0.00070 0.00563 112 2PX -0.00314 -0.02007 0.00166 -0.02972 0.00736 113 2PY -0.00067 -0.00058 0.00222 -0.00332 0.00386 114 2PZ -0.00035 -0.01188 -0.00109 -0.01573 -0.00663 115 3S 0.00639 0.00853 0.00833 -0.01136 0.00585 116 3PX -0.00156 -0.02170 0.00125 -0.03543 0.00151 117 3PY -0.00105 -0.00218 0.00103 0.00041 0.00014 118 3PZ -0.00568 -0.01802 -0.00502 -0.01214 -0.00464 119 4XX -0.00030 0.00010 -0.00007 -0.00015 -0.00071 120 4YY -0.00012 -0.00069 -0.00036 -0.00069 -0.00057 121 4ZZ 0.00025 -0.00045 0.00042 -0.00152 0.00027 122 4XY -0.00091 -0.00128 -0.00035 -0.00076 -0.00184 123 4XZ 0.00006 -0.00034 0.00013 -0.00058 0.00001 124 4YZ -0.00020 -0.00087 -0.00017 -0.00064 -0.00139 125 11 C 1S 0.00099 0.00076 0.00049 -0.00063 -0.00252 126 2S -0.00335 -0.01199 -0.00002 -0.01548 -0.00866 127 2PX 0.01491 0.02456 0.00758 0.01403 0.03776 128 2PY 0.00049 0.00146 -0.00365 0.00533 0.00002 129 2PZ 0.00319 0.00915 0.00455 -0.00171 0.02600 130 3S -0.00727 0.02295 0.00493 0.05106 -0.00295 131 3PX 0.00502 0.00606 0.01113 -0.00746 0.01933 132 3PY 0.00105 0.00430 -0.00433 0.01534 0.00177 133 3PZ 0.00429 -0.01173 0.00844 -0.03939 0.00850 134 4XX 0.00029 0.00188 0.00082 0.00109 0.00055 135 4YY -0.00039 -0.00082 0.00040 -0.00148 -0.00028 136 4ZZ -0.00127 -0.00346 0.00044 -0.00451 -0.00241 137 4XY -0.00052 -0.00193 -0.00018 -0.00238 -0.00047 138 4XZ -0.00032 -0.00084 0.00034 -0.00090 -0.00121 139 4YZ 0.00006 -0.00022 -0.00009 0.00001 -0.00080 140 12 C 1S 0.00268 0.00889 -0.00037 0.00866 0.00061 141 2S -0.00668 -0.01756 -0.00094 -0.01316 -0.01746 142 2PX 0.02196 0.06626 0.00087 0.06208 0.05591 143 2PY -0.00203 -0.01290 -0.00425 -0.01558 -0.00874 144 2PZ 0.00741 0.02470 0.00147 0.02919 0.00522 145 3S 0.00390 -0.04865 0.02106 -0.09211 -0.02043 146 3PX 0.00683 0.04549 0.01180 0.03823 0.02386 147 3PY 0.00694 -0.02804 -0.00722 -0.05302 0.00111 148 3PZ 0.01294 0.03113 -0.01288 0.04297 0.02507 149 4XX -0.00008 0.00328 -0.00016 0.00250 -0.00018 150 4YY -0.00072 -0.00077 0.00000 0.00015 -0.00078 151 4ZZ -0.00014 0.00034 0.00011 0.00078 0.00104 152 4XY 0.00028 0.00102 -0.00006 0.00019 0.00071 153 4XZ 0.00003 0.00068 0.00042 0.00164 0.00046 154 4YZ 0.00026 0.00025 -0.00032 0.00033 -0.00033 155 13 C 1S -0.00137 -0.00296 0.00165 0.00004 -0.00054 156 2S 0.00300 0.01007 0.00188 -0.00152 0.01055 157 2PX -0.00679 -0.01532 0.00018 -0.00340 -0.02855 158 2PY -0.00234 -0.00092 0.00206 0.00211 -0.00687 159 2PZ -0.00124 -0.00048 -0.00204 0.00841 -0.01184 160 3S -0.00300 0.01342 -0.03548 0.03275 0.01107 161 3PX 0.00192 0.00447 0.01303 -0.00615 -0.01173 162 3PY -0.00817 -0.01165 0.00112 -0.00408 -0.01352 163 3PZ 0.00098 0.01572 -0.00288 0.03342 -0.00006 164 4XX -0.00101 -0.00386 0.00036 -0.00241 -0.00312 165 4YY 0.00029 0.00161 0.00047 0.00108 0.00022 166 4ZZ 0.00113 0.00363 0.00057 0.00235 0.00269 167 4XY 0.00024 0.00018 0.00002 -0.00008 0.00112 168 4XZ 0.00002 -0.00019 0.00045 -0.00013 -0.00008 169 4YZ -0.00023 -0.00050 0.00027 -0.00117 -0.00005 170 14 H 1S 0.00221 -0.00346 0.00090 -0.00468 0.00627 171 2S 0.00459 -0.01451 0.00447 -0.02097 0.01141 172 15 H 1S -0.00088 -0.00065 -0.00349 0.00569 -0.00296 173 2S -0.00302 -0.00815 -0.00104 -0.00003 -0.00582 174 16 H 1S -0.00261 -0.00526 0.00239 -0.00185 -0.00518 175 2S 0.00678 -0.00002 -0.01305 0.00161 0.01142 176 17 H 1S 0.00478 0.01275 0.00189 0.00314 0.01925 177 2S 0.00442 0.02354 0.00793 0.02458 0.01853 178 18 H 1S -0.00406 -0.00786 0.00129 -0.01334 0.00048 179 2S -0.00094 0.00138 -0.00568 0.00826 0.00858 180 19 H 1S 0.00104 -0.00036 -0.00028 -0.00078 -0.00178 181 2S 0.00232 0.00182 0.00247 -0.00435 -0.00258 182 20 H 1S -0.02690 -0.01030 0.02052 0.05199 -0.06287 183 2S -0.02819 -0.00389 0.02784 0.09372 -0.05494 184 21 H 1S 0.00879 0.02792 0.02037 -0.00864 0.01001 185 2S 0.00720 0.05716 0.04582 0.00701 -0.00121 186 22 H 1S -0.00546 -0.01672 -0.00082 -0.00971 -0.02004 187 2S -0.01002 -0.04160 -0.00280 -0.02836 -0.02790 188 23 H 1S -0.00183 0.00018 -0.00170 0.00091 -0.00731 189 2S -0.00310 -0.00321 -0.00049 -0.00475 -0.00847 56 57 58 59 60 56 3PX 0.23548 57 3PY 0.05357 0.27450 58 3PZ 0.12921 -0.00428 0.33568 59 4XX 0.00334 -0.00251 0.00185 0.00074 60 4YY 0.00225 0.02579 -0.00021 -0.00028 0.00293 61 4ZZ -0.00471 -0.00415 -0.01189 0.00002 -0.00029 62 4XY 0.01606 0.00407 0.00536 0.00009 0.00013 63 4XZ -0.00439 -0.00133 0.00178 -0.00011 0.00005 64 4YZ 0.00422 -0.00517 0.01899 0.00027 -0.00043 65 7 O 1S 0.01177 0.00499 -0.00395 0.00000 0.00031 66 2S -0.02563 -0.01322 0.00690 0.00009 -0.00108 67 2PX 0.02104 -0.01229 0.01003 0.00255 -0.00115 68 2PY 0.00495 0.10395 0.00412 0.00359 -0.00255 69 2PZ 0.01561 -0.00630 -0.01053 -0.00261 -0.00063 70 3S -0.06315 -0.03229 0.01399 0.00030 -0.00505 71 3PX 0.02455 -0.00922 0.01265 0.00108 -0.00019 72 3PY 0.00924 0.07744 0.00650 0.00177 -0.00042 73 3PZ 0.01264 -0.00651 -0.00575 -0.00182 -0.00090 74 4XX 0.00108 -0.00177 -0.00182 0.00036 -0.00033 75 4YY -0.00019 0.00042 -0.00090 -0.00033 0.00088 76 4ZZ 0.00127 -0.00037 -0.00047 0.00001 -0.00023 77 4XY -0.00128 0.00200 -0.00105 0.00004 0.00016 78 4XZ 0.00074 0.00161 0.00200 -0.00003 0.00012 79 4YZ -0.00027 -0.00232 0.00130 -0.00004 -0.00005 80 8 C 1S -0.00366 -0.00033 -0.00369 0.00027 0.00008 81 2S 0.00588 -0.00159 0.00831 -0.00037 0.00010 82 2PX -0.00780 0.00074 -0.00906 0.00026 -0.00004 83 2PY -0.00547 -0.00191 -0.00125 0.00051 0.00005 84 2PZ 0.00518 0.00124 0.00448 -0.00048 -0.00014 85 3S 0.02872 0.00689 0.03047 -0.00159 0.00021 86 3PX -0.00211 -0.00479 -0.00030 -0.00004 -0.00025 87 3PY -0.00357 -0.00663 0.00307 0.00025 -0.00046 88 3PZ 0.00617 0.00280 0.00229 -0.00035 0.00005 89 4XX -0.00108 0.00013 -0.00099 0.00000 0.00003 90 4YY 0.00051 -0.00027 0.00025 -0.00003 -0.00003 91 4ZZ 0.00048 -0.00030 0.00052 0.00005 -0.00003 92 4XY 0.00023 0.00013 -0.00030 -0.00004 -0.00002 93 4XZ -0.00058 -0.00013 -0.00046 0.00004 0.00001 94 4YZ 0.00025 -0.00005 0.00017 -0.00003 -0.00003 95 9 C 1S -0.00035 -0.00003 -0.00184 0.00036 -0.00018 96 2S 0.00719 0.00141 0.00706 -0.00081 -0.00013 97 2PX 0.00158 -0.00585 0.00302 0.00128 -0.00076 98 2PY -0.00442 -0.00675 0.00182 0.00060 0.00003 99 2PZ 0.00313 -0.00125 -0.00072 0.00032 -0.00104 100 3S -0.00781 -0.00524 -0.00101 -0.00078 -0.00018 101 3PX -0.00336 -0.00639 -0.00407 0.00132 -0.00066 102 3PY 0.01144 -0.00117 0.00956 0.00004 0.00002 103 3PZ 0.00045 -0.00585 0.00421 0.00027 -0.00119 104 4XX -0.00008 0.00023 -0.00059 0.00006 0.00002 105 4YY 0.00017 -0.00054 0.00085 -0.00001 -0.00001 106 4ZZ -0.00021 0.00038 -0.00068 0.00007 0.00001 107 4XY -0.00088 -0.00043 -0.00053 0.00002 -0.00003 108 4XZ -0.00170 0.00067 -0.00291 0.00018 0.00004 109 4YZ -0.00055 -0.00006 -0.00055 0.00003 0.00002 110 10 C 1S -0.00096 -0.00088 -0.00122 0.00038 0.00014 111 2S 0.00146 0.00020 0.00051 -0.00036 -0.00032 112 2PX -0.01782 0.00989 -0.03369 0.00242 0.00037 113 2PY -0.00061 0.00307 -0.00486 0.00028 -0.00024 114 2PZ -0.01388 0.00114 -0.01599 0.00143 0.00065 115 3S 0.00558 0.00721 -0.00621 -0.00044 0.00061 116 3PX -0.02051 0.00685 -0.03490 0.00213 0.00047 117 3PY -0.00227 0.00143 -0.00288 0.00082 -0.00010 118 3PZ -0.01528 -0.00110 -0.01448 0.00124 0.00001 119 4XX 0.00000 -0.00011 -0.00016 0.00003 0.00001 120 4YY -0.00055 -0.00039 -0.00043 0.00000 0.00000 121 4ZZ -0.00055 0.00036 -0.00104 -0.00003 0.00003 122 4XY -0.00063 -0.00066 -0.00052 0.00005 -0.00008 123 4XZ -0.00044 0.00009 -0.00047 0.00001 0.00003 124 4YZ -0.00081 -0.00040 -0.00035 0.00004 0.00002 125 11 C 1S -0.00044 -0.00029 -0.00024 0.00010 -0.00004 126 2S -0.00849 -0.00157 -0.00918 -0.00042 0.00018 127 2PX 0.01224 0.01627 0.00683 -0.00075 0.00183 128 2PY 0.00192 -0.00301 0.00427 0.00008 -0.00015 129 2PZ 0.00781 0.01028 -0.00549 -0.00040 -0.00016 130 3S 0.01867 0.00436 0.03327 0.00091 0.00035 131 3PX -0.00008 0.01578 -0.00945 -0.00020 0.00150 132 3PY 0.00417 -0.00375 0.01007 0.00041 -0.00035 133 3PZ -0.01153 0.00896 -0.02902 -0.00044 0.00067 134 4XX 0.00131 0.00067 0.00086 -0.00003 0.00004 135 4YY -0.00044 0.00032 -0.00085 -0.00010 0.00003 136 4ZZ -0.00270 0.00014 -0.00363 0.00012 0.00001 137 4XY -0.00153 0.00013 -0.00237 0.00017 -0.00003 138 4XZ -0.00093 0.00014 -0.00098 0.00017 0.00002 139 4YZ -0.00048 -0.00010 0.00000 0.00007 0.00007 140 12 C 1S 0.00484 0.00012 0.00749 -0.00003 0.00025 141 2S -0.01408 -0.00346 -0.00983 0.00044 0.00059 142 2PX 0.05223 0.00652 0.05297 -0.00442 0.00046 143 2PY -0.01128 -0.00475 -0.01507 0.00134 -0.00067 144 2PZ 0.01696 0.00072 0.02886 -0.00168 0.00094 145 3S -0.04103 0.00958 -0.06529 0.00033 0.00177 146 3PX 0.03454 0.01158 0.03391 -0.00301 0.00115 147 3PY -0.02402 -0.00615 -0.03854 0.00034 -0.00060 148 3PZ 0.02362 -0.00743 0.03638 -0.00159 -0.00051 149 4XX 0.00191 0.00012 0.00158 0.00023 -0.00007 150 4YY -0.00033 -0.00010 0.00028 -0.00008 0.00004 151 4ZZ 0.00043 0.00035 0.00030 -0.00007 -0.00002 152 4XY 0.00084 0.00010 0.00031 -0.00009 0.00001 153 4XZ 0.00008 0.00087 0.00070 0.00016 0.00008 154 4YZ 0.00012 -0.00035 0.00054 -0.00002 0.00002 155 13 C 1S -0.00206 0.00172 -0.00059 0.00012 -0.00010 156 2S 0.00959 0.00105 -0.00081 -0.00090 -0.00042 157 2PX -0.01531 -0.00127 -0.00059 0.00191 0.00058 158 2PY 0.00033 0.00053 0.00218 0.00015 0.00020 159 2PZ -0.00167 -0.00237 0.00829 0.00081 0.00036 160 3S 0.01575 -0.02545 0.02360 -0.00072 -0.00274 161 3PX -0.00004 0.00761 -0.00190 0.00083 0.00091 162 3PY -0.00814 0.00040 -0.00475 0.00053 0.00032 163 3PZ 0.01213 -0.00168 0.02473 0.00058 -0.00001 164 4XX -0.00319 0.00004 -0.00227 0.00032 0.00003 165 4YY 0.00123 0.00027 0.00116 -0.00008 0.00004 166 4ZZ 0.00273 0.00060 0.00196 -0.00019 0.00003 167 4XY 0.00027 0.00008 -0.00018 -0.00006 -0.00001 168 4XZ -0.00015 0.00037 -0.00011 0.00002 0.00002 169 4YZ -0.00030 0.00016 -0.00101 -0.00002 -0.00002 170 14 H 1S -0.00397 0.00110 -0.00449 -0.00013 0.00009 171 2S -0.01389 0.00490 -0.01876 0.00012 0.00034 172 15 H 1S -0.00011 -0.00390 0.00487 -0.00010 0.00003 173 2S -0.00565 -0.00233 -0.00050 0.00025 -0.00003 174 16 H 1S -0.00311 0.00102 0.00062 -0.00048 0.00063 175 2S 0.00016 -0.00825 0.00427 -0.00078 -0.00041 176 17 H 1S 0.01150 0.00251 0.00138 -0.00134 -0.00040 177 2S 0.01922 0.00761 0.01706 -0.00120 0.00027 178 18 H 1S -0.00364 0.00134 -0.01084 -0.00012 -0.00053 179 2S 0.00378 -0.00261 0.00333 0.00019 -0.00103 180 19 H 1S -0.00173 -0.00055 -0.00012 0.00000 0.00012 181 2S -0.00069 0.00095 -0.00155 -0.00020 0.00029 182 20 H 1S 0.00199 0.01346 0.04015 0.00263 0.00078 183 2S 0.01334 0.01588 0.06768 0.00065 0.00208 184 21 H 1S 0.02086 0.01408 -0.00677 -0.00019 0.00068 185 2S 0.04128 0.02973 0.00661 0.00011 0.00223 186 22 H 1S -0.01460 -0.00186 -0.00718 0.00151 0.00015 187 2S -0.03391 -0.00266 -0.02416 0.00237 0.00023 188 23 H 1S -0.00047 -0.00153 0.00141 0.00042 0.00010 189 2S -0.00269 -0.00017 -0.00447 0.00082 0.00013 61 62 63 64 65 61 4ZZ 0.00115 62 4XY -0.00025 0.00154 63 4XZ -0.00011 -0.00035 0.00055 64 4YZ -0.00061 -0.00006 0.00011 0.00156 65 7 O 1S -0.00004 0.00099 -0.00039 -0.00056 2.07561 66 2S 0.00051 -0.00234 0.00093 0.00137 -0.17780 67 2PX 0.00203 0.00159 0.00036 0.00055 0.00635 68 2PY 0.00079 0.00245 -0.00260 -0.00314 -0.03934 69 2PZ -0.00134 0.00156 0.00269 -0.00084 -0.01476 70 3S 0.00033 -0.00364 0.00163 0.00165 -0.24635 71 3PX 0.00127 0.00128 0.00074 0.00027 0.00455 72 3PY 0.00037 0.00200 -0.00161 -0.00232 -0.02576 73 3PZ -0.00047 0.00105 0.00200 -0.00130 -0.01068 74 4XX 0.00001 -0.00004 -0.00003 0.00004 -0.01619 75 4YY -0.00023 -0.00016 0.00012 0.00005 -0.01262 76 4ZZ 0.00030 0.00004 -0.00017 -0.00001 -0.01277 77 4XY -0.00004 -0.00043 -0.00001 0.00006 -0.00166 78 4XZ -0.00017 0.00001 0.00010 -0.00001 0.00340 79 4YZ 0.00001 0.00006 0.00001 -0.00017 0.00109 80 8 C 1S -0.00004 -0.00015 0.00001 0.00000 0.00044 81 2S 0.00042 0.00024 0.00003 0.00006 -0.00157 82 2PX -0.00041 -0.00029 0.00002 0.00011 0.00371 83 2PY 0.00037 -0.00001 0.00013 0.00004 -0.00109 84 2PZ 0.00005 0.00011 0.00009 0.00009 0.00111 85 3S 0.00074 0.00152 -0.00053 0.00006 -0.00155 86 3PX 0.00005 -0.00009 0.00008 0.00024 0.00042 87 3PY 0.00043 -0.00002 0.00030 0.00008 -0.00367 88 3PZ 0.00006 0.00013 0.00008 -0.00010 -0.00071 89 4XX 0.00003 -0.00007 -0.00001 0.00005 0.00051 90 4YY 0.00000 0.00004 0.00001 -0.00003 -0.00008 91 4ZZ -0.00004 0.00004 0.00001 -0.00001 -0.00048 92 4XY -0.00003 0.00002 -0.00001 -0.00001 0.00014 93 4XZ -0.00002 -0.00002 0.00001 0.00001 0.00004 94 4YZ -0.00004 0.00001 0.00001 -0.00001 -0.00009 95 9 C 1S -0.00033 0.00006 0.00003 -0.00003 -0.00086 96 2S 0.00024 0.00026 -0.00020 0.00005 0.00337 97 2PX -0.00126 0.00034 0.00061 -0.00071 -0.01008 98 2PY -0.00029 0.00010 0.00015 -0.00019 -0.00120 99 2PZ -0.00124 0.00031 0.00021 -0.00044 -0.00238 100 3S 0.00069 -0.00056 -0.00010 0.00019 0.00144 101 3PX -0.00124 0.00016 0.00064 -0.00054 -0.00264 102 3PY -0.00035 0.00050 -0.00005 0.00017 0.00206 103 3PZ -0.00071 0.00023 0.00038 -0.00034 -0.00641 104 4XX -0.00001 -0.00001 0.00001 0.00004 0.00006 105 4YY 0.00000 0.00003 0.00000 0.00001 0.00031 106 4ZZ -0.00008 -0.00002 -0.00001 0.00000 0.00003 107 4XY 0.00001 -0.00002 0.00003 0.00000 0.00009 108 4XZ -0.00017 -0.00010 0.00000 -0.00002 -0.00002 109 4YZ -0.00001 -0.00002 0.00000 -0.00001 0.00011 110 10 C 1S 0.00034 -0.00004 0.00003 -0.00007 -0.00016 111 2S -0.00016 0.00003 -0.00005 -0.00007 0.00196 112 2PX -0.00314 -0.00089 -0.00067 -0.00048 -0.00628 113 2PY -0.00064 -0.00007 -0.00015 -0.00010 0.00032 114 2PZ -0.00098 -0.00058 -0.00021 -0.00010 -0.00258 115 3S -0.00001 0.00006 -0.00034 -0.00041 0.00143 116 3PX -0.00210 -0.00107 -0.00041 -0.00051 -0.00170 117 3PY -0.00084 -0.00008 0.00016 0.00018 0.00117 118 3PZ -0.00107 -0.00071 -0.00001 0.00003 -0.00120 119 4XX -0.00001 0.00001 0.00000 -0.00001 0.00003 120 4YY 0.00005 -0.00002 0.00001 -0.00004 0.00028 121 4ZZ 0.00005 -0.00004 -0.00003 -0.00001 0.00067 122 4XY 0.00003 -0.00002 0.00012 -0.00008 -0.00020 123 4XZ 0.00001 -0.00001 0.00000 0.00002 0.00018 124 4YZ 0.00007 -0.00004 0.00004 -0.00002 -0.00005 125 11 C 1S -0.00011 0.00000 -0.00013 0.00002 0.00017 126 2S 0.00126 -0.00055 0.00040 -0.00061 -0.00032 127 2PX -0.00155 0.00049 -0.00269 0.00133 0.00064 128 2PY -0.00018 0.00025 0.00003 0.00015 0.00007 129 2PZ -0.00168 0.00059 -0.00094 0.00007 0.00055 130 3S -0.00145 0.00080 0.00037 0.00217 -0.00149 131 3PX -0.00106 -0.00012 -0.00182 0.00051 0.00036 132 3PY -0.00060 0.00034 0.00029 0.00048 0.00011 133 3PZ 0.00020 -0.00044 -0.00076 -0.00129 0.00205 134 4XX -0.00004 0.00009 -0.00007 0.00002 0.00009 135 4YY 0.00006 -0.00003 -0.00002 -0.00009 0.00005 136 4ZZ 0.00005 -0.00014 0.00007 -0.00013 -0.00009 137 4XY -0.00013 -0.00008 0.00003 -0.00005 -0.00039 138 4XZ -0.00009 -0.00003 0.00004 0.00001 0.00001 139 4YZ -0.00001 -0.00004 -0.00001 0.00001 -0.00016 140 12 C 1S 0.00030 0.00038 -0.00027 0.00036 0.00002 141 2S 0.00092 -0.00095 0.00084 -0.00061 -0.00146 142 2PX 0.00040 0.00295 -0.00236 0.00133 0.00291 143 2PY 0.00036 -0.00044 0.00032 0.00013 -0.00133 144 2PZ 0.00115 0.00067 -0.00077 0.00079 0.00101 145 3S 0.00201 -0.00204 0.00053 -0.00375 0.00457 146 3PX 0.00059 0.00209 -0.00173 0.00076 0.00208 147 3PY 0.00102 -0.00096 0.00002 -0.00165 0.00260 148 3PZ 0.00014 0.00127 -0.00067 0.00120 0.00092 149 4XX -0.00017 0.00014 -0.00003 0.00017 -0.00012 150 4YY 0.00001 -0.00002 0.00005 -0.00004 -0.00012 151 4ZZ -0.00003 0.00001 -0.00005 0.00006 -0.00010 152 4XY 0.00003 0.00002 -0.00005 -0.00001 -0.00009 153 4XZ -0.00015 -0.00003 -0.00011 0.00017 0.00001 154 4YZ 0.00008 -0.00001 0.00001 0.00001 -0.00003 155 13 C 1S -0.00034 -0.00009 -0.00013 0.00005 0.00015 156 2S -0.00011 0.00065 -0.00010 -0.00045 0.00042 157 2PX 0.00008 -0.00087 0.00037 0.00045 -0.00037 158 2PY -0.00015 -0.00031 0.00003 0.00006 -0.00041 159 2PZ 0.00070 -0.00007 0.00006 0.00042 -0.00059 160 3S -0.00033 0.00088 0.00093 0.00078 -0.00489 161 3PX 0.00005 0.00015 -0.00011 -0.00027 0.00123 162 3PY -0.00009 -0.00069 0.00013 0.00010 -0.00170 163 3PZ -0.00031 0.00047 -0.00010 0.00133 -0.00039 164 4XX -0.00004 -0.00017 0.00010 0.00000 -0.00012 165 4YY 0.00002 0.00006 -0.00002 -0.00001 0.00003 166 4ZZ -0.00001 0.00016 -0.00010 0.00003 0.00011 167 4XY -0.00001 0.00001 -0.00001 -0.00002 0.00017 168 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00006 169 4YZ -0.00001 -0.00002 0.00002 -0.00003 0.00003 170 14 H 1S 0.00004 -0.00016 -0.00004 0.00015 0.00282 171 2S -0.00022 -0.00071 -0.00016 -0.00001 0.00487 172 15 H 1S 0.00005 0.00015 -0.00001 -0.00004 0.00125 173 2S -0.00007 0.00003 0.00015 -0.00035 -0.00309 174 16 H 1S 0.00015 -0.00034 0.00032 -0.00055 0.00034 175 2S 0.00015 -0.00006 -0.00008 -0.00024 0.00124 176 17 H 1S -0.00038 0.00065 -0.00033 -0.00017 0.00093 177 2S -0.00064 0.00086 -0.00069 0.00077 0.00142 178 18 H 1S 0.00005 -0.00015 0.00039 -0.00060 -0.00024 179 2S -0.00066 0.00023 0.00027 0.00033 -0.00051 180 19 H 1S 0.00016 -0.00010 -0.00005 0.00007 0.00130 181 2S 0.00056 -0.00003 -0.00015 -0.00010 -0.00056 182 20 H 1S 0.00410 -0.00297 -0.00342 0.00327 -0.00279 183 2S 0.00236 -0.00282 -0.00108 0.00477 -0.00197 184 21 H 1S -0.00004 -0.00091 0.00087 0.00058 0.01282 185 2S -0.00076 0.00028 0.00097 0.00074 0.01378 186 22 H 1S 0.00007 -0.00072 0.00045 0.00006 -0.00084 187 2S -0.00001 -0.00189 0.00068 -0.00009 -0.00168 188 23 H 1S 0.00013 0.00007 0.00006 -0.00006 -0.00258 189 2S -0.00029 -0.00013 0.00020 -0.00020 -0.00236 66 67 68 69 70 66 2S 0.50274 67 2PX -0.01601 0.61886 68 2PY 0.07419 -0.05189 0.66752 69 2PZ 0.02199 0.12916 0.00012 0.74391 70 3S 0.59441 -0.01665 0.21219 0.11226 0.76073 71 3PX -0.01073 0.37203 -0.06153 0.14981 -0.01067 72 3PY 0.04950 -0.05988 0.42597 0.00042 0.13514 73 3PZ 0.01637 0.13504 0.00831 0.49387 0.07663 74 4XX -0.00080 0.00623 0.00495 0.00255 -0.00067 75 4YY -0.00841 0.00036 -0.04101 0.00097 -0.01783 76 4ZZ -0.00781 -0.00492 0.00628 -0.01863 -0.01081 77 4XY 0.00377 -0.02714 0.00460 -0.00501 0.00352 78 4XZ -0.00726 -0.00844 0.00122 0.00374 -0.00700 79 4YZ -0.00217 -0.00341 -0.00833 -0.02953 -0.00677 80 8 C 1S -0.00137 -0.00296 -0.00165 0.00004 -0.00055 81 2S 0.00300 0.01008 -0.00188 -0.00152 0.01055 82 2PX -0.00679 -0.01532 -0.00018 -0.00339 -0.02856 83 2PY 0.00234 0.00092 0.00206 -0.00211 0.00687 84 2PZ -0.00124 -0.00048 0.00204 0.00841 -0.01184 85 3S -0.00300 0.01342 0.03548 0.03273 0.01108 86 3PX 0.00191 0.00447 -0.01304 -0.00614 -0.01174 87 3PY 0.00817 0.01166 0.00111 0.00409 0.01352 88 3PZ 0.00097 0.01571 0.00288 0.03341 -0.00007 89 4XX -0.00101 -0.00386 -0.00036 -0.00241 -0.00312 90 4YY 0.00029 0.00161 -0.00047 0.00108 0.00022 91 4ZZ 0.00113 0.00363 -0.00057 0.00234 0.00269 92 4XY -0.00024 -0.00018 0.00002 0.00008 -0.00112 93 4XZ 0.00002 -0.00019 -0.00045 -0.00013 -0.00008 94 4YZ 0.00023 0.00050 0.00027 0.00117 0.00005 95 9 C 1S 0.00268 0.00889 0.00037 0.00866 0.00061 96 2S -0.00668 -0.01755 0.00094 -0.01316 -0.01745 97 2PX 0.02196 0.06626 -0.00087 0.06208 0.05592 98 2PY 0.00204 0.01290 -0.00424 0.01558 0.00874 99 2PZ 0.00741 0.02469 -0.00146 0.02918 0.00521 100 3S 0.00390 -0.04866 -0.02106 -0.09211 -0.02043 101 3PX 0.00683 0.04551 -0.01179 0.03826 0.02387 102 3PY -0.00693 0.02805 -0.00720 0.05304 -0.00109 103 3PZ 0.01295 0.03111 0.01288 0.04294 0.02508 104 4XX -0.00008 0.00327 0.00016 0.00250 -0.00019 105 4YY -0.00072 -0.00077 0.00000 0.00015 -0.00078 106 4ZZ -0.00014 0.00034 -0.00011 0.00078 0.00104 107 4XY -0.00028 -0.00102 -0.00006 -0.00019 -0.00071 108 4XZ 0.00003 0.00068 -0.00042 0.00165 0.00046 109 4YZ -0.00026 -0.00025 -0.00032 -0.00033 0.00033 110 10 C 1S 0.00099 0.00076 -0.00049 -0.00063 -0.00252 111 2S -0.00335 -0.01200 0.00002 -0.01548 -0.00867 112 2PX 0.01491 0.02455 -0.00757 0.01404 0.03776 113 2PY -0.00049 -0.00146 -0.00365 -0.00533 -0.00002 114 2PZ 0.00318 0.00914 -0.00455 -0.00171 0.02600 115 3S -0.00727 0.02296 -0.00491 0.05108 -0.00294 116 3PX 0.00501 0.00605 -0.01114 -0.00747 0.01932 117 3PY -0.00106 -0.00432 -0.00433 -0.01536 -0.00178 118 3PZ 0.00429 -0.01173 -0.00844 -0.03939 0.00849 119 4XX 0.00029 0.00189 -0.00082 0.00109 0.00055 120 4YY -0.00039 -0.00082 -0.00040 -0.00148 -0.00028 121 4ZZ -0.00127 -0.00346 -0.00044 -0.00451 -0.00241 122 4XY 0.00052 0.00192 -0.00018 0.00238 0.00047 123 4XZ -0.00032 -0.00084 -0.00034 -0.00090 -0.00121 124 4YZ -0.00006 0.00022 -0.00009 -0.00001 0.00080 125 11 C 1S 0.00030 -0.00062 -0.00034 -0.00117 -0.00277 126 2S -0.00040 -0.00051 0.00148 0.00069 0.00563 127 2PX -0.00314 -0.02006 -0.00166 -0.02971 0.00736 128 2PY 0.00067 0.00058 0.00222 0.00332 -0.00387 129 2PZ -0.00035 -0.01188 0.00109 -0.01573 -0.00662 130 3S 0.00640 0.00853 -0.00834 -0.01135 0.00586 131 3PX -0.00156 -0.02170 -0.00124 -0.03543 0.00151 132 3PY 0.00105 0.00217 0.00103 -0.00041 -0.00014 133 3PZ -0.00568 -0.01802 0.00502 -0.01214 -0.00464 134 4XX -0.00030 0.00010 0.00007 -0.00015 -0.00071 135 4YY -0.00012 -0.00069 0.00036 -0.00070 -0.00057 136 4ZZ 0.00025 -0.00046 -0.00042 -0.00152 0.00027 137 4XY 0.00091 0.00128 -0.00035 0.00076 0.00184 138 4XZ 0.00006 -0.00034 -0.00013 -0.00058 0.00001 139 4YZ 0.00020 0.00087 -0.00017 0.00064 0.00139 140 12 C 1S -0.00038 -0.00122 0.00050 -0.00102 0.00101 141 2S 0.00284 0.00717 -0.00170 0.00620 0.00704 142 2PX -0.00860 -0.00220 0.00768 0.00801 -0.01490 143 2PY 0.00304 0.00518 -0.00657 -0.00389 0.00945 144 2PZ -0.00526 -0.00201 0.00397 0.00418 0.00559 145 3S -0.01157 -0.01282 0.00839 -0.00221 -0.00784 146 3PX -0.00614 -0.00673 0.00805 -0.00039 -0.01130 147 3PY -0.00614 -0.01517 -0.00077 -0.01151 -0.00440 148 3PZ -0.00468 -0.00522 0.00885 0.00887 0.00201 149 4XX 0.00034 0.00028 -0.00028 -0.00064 -0.00003 150 4YY 0.00021 0.00017 0.00052 0.00104 0.00004 151 4ZZ 0.00019 -0.00013 -0.00023 -0.00053 0.00037 152 4XY 0.00022 0.00113 -0.00053 0.00061 0.00019 153 4XZ 0.00001 -0.00181 -0.00036 -0.00291 0.00034 154 4YZ -0.00002 0.00051 -0.00004 0.00067 0.00034 155 13 C 1S -0.00021 -0.00393 0.00083 -0.00361 -0.00063 156 2S -0.00070 0.00729 0.00074 0.00759 -0.00499 157 2PX 0.00066 -0.00858 0.00008 -0.00807 0.00698 158 2PY 0.00025 0.00459 -0.00243 0.00168 0.00506 159 2PZ 0.00108 0.00520 -0.00214 0.00525 0.00339 160 3S 0.01225 0.03589 -0.01186 0.03073 0.01358 161 3PX -0.00373 -0.00295 0.00708 0.00085 -0.00142 162 3PY 0.00436 0.00523 -0.00815 -0.00401 0.00753 163 3PZ 0.00091 0.00687 -0.00424 0.00183 0.00147 164 4XX 0.00034 -0.00105 -0.00003 -0.00118 0.00070 165 4YY -0.00012 0.00047 0.00019 0.00025 -0.00016 166 4ZZ -0.00034 0.00047 0.00049 0.00073 -0.00058 167 4XY -0.00034 -0.00025 0.00005 0.00016 -0.00126 168 4XZ -0.00013 -0.00064 0.00020 -0.00038 -0.00016 169 4YZ 0.00002 -0.00013 -0.00009 -0.00034 -0.00041 170 14 H 1S -0.00546 -0.01672 0.00082 -0.00971 -0.02005 171 2S -0.01002 -0.04160 0.00280 -0.02835 -0.02790 172 15 H 1S -0.00261 -0.00526 -0.00239 -0.00184 -0.00516 173 2S 0.00678 -0.00002 0.01304 0.00160 0.01142 174 16 H 1S -0.00088 -0.00065 0.00349 0.00569 -0.00296 175 2S -0.00302 -0.00814 0.00103 -0.00002 -0.00581 176 17 H 1S -0.00183 0.00018 0.00170 0.00091 -0.00731 177 2S -0.00309 -0.00321 0.00049 -0.00475 -0.00847 178 18 H 1S 0.00104 -0.00037 0.00029 -0.00078 -0.00178 179 2S 0.00232 0.00181 -0.00247 -0.00435 -0.00258 180 19 H 1S -0.00406 -0.00786 -0.00129 -0.01334 0.00047 181 2S -0.00094 0.00139 0.00569 0.00827 0.00858 182 20 H 1S 0.00880 0.02792 -0.02038 -0.00864 0.01002 183 2S 0.00720 0.05718 -0.04584 0.00702 -0.00120 184 21 H 1S -0.02690 -0.01029 -0.02052 0.05200 -0.06286 185 2S -0.02819 -0.00388 -0.02784 0.09375 -0.05493 186 22 H 1S 0.00221 -0.00346 -0.00090 -0.00468 0.00627 187 2S 0.00459 -0.01451 -0.00448 -0.02097 0.01140 188 23 H 1S 0.00478 0.01275 -0.00189 0.00314 0.01925 189 2S 0.00442 0.02354 -0.00793 0.02459 0.01853 71 72 73 74 75 71 3PX 0.23550 72 3PY -0.05356 0.27452 73 3PZ 0.12922 0.00426 0.33564 74 4XX 0.00334 0.00251 0.00185 0.00074 75 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 76 4ZZ -0.00471 0.00415 -0.01189 0.00002 -0.00029 77 4XY -0.01606 0.00407 -0.00536 -0.00009 -0.00013 78 4XZ -0.00439 0.00133 0.00178 -0.00011 0.00005 79 4YZ -0.00422 -0.00517 -0.01899 -0.00027 0.00043 80 8 C 1S -0.00206 -0.00172 -0.00059 0.00012 -0.00010 81 2S 0.00959 -0.00105 -0.00081 -0.00090 -0.00042 82 2PX -0.01531 0.00127 -0.00059 0.00191 0.00058 83 2PY -0.00032 0.00054 -0.00218 -0.00015 -0.00020 84 2PZ -0.00167 0.00237 0.00828 0.00081 0.00036 85 3S 0.01575 0.02545 0.02358 -0.00072 -0.00274 86 3PX -0.00004 -0.00761 -0.00190 0.00083 0.00091 87 3PY 0.00814 0.00039 0.00476 -0.00053 -0.00032 88 3PZ 0.01213 0.00168 0.02472 0.00058 -0.00001 89 4XX -0.00319 -0.00004 -0.00227 0.00032 0.00003 90 4YY 0.00123 -0.00027 0.00116 -0.00008 0.00004 91 4ZZ 0.00273 -0.00060 0.00195 -0.00019 0.00003 92 4XY -0.00027 0.00008 0.00018 0.00006 0.00001 93 4XZ -0.00015 -0.00037 -0.00011 0.00002 0.00002 94 4YZ 0.00031 0.00016 0.00101 0.00002 0.00002 95 9 C 1S 0.00484 -0.00011 0.00749 -0.00003 0.00025 96 2S -0.01408 0.00346 -0.00983 0.00044 0.00059 97 2PX 0.05224 -0.00651 0.05297 -0.00443 0.00046 98 2PY 0.01128 -0.00475 0.01508 -0.00134 0.00067 99 2PZ 0.01694 -0.00072 0.02885 -0.00168 0.00094 100 3S -0.04103 -0.00958 -0.06529 0.00033 0.00178 101 3PX 0.03455 -0.01157 0.03394 -0.00301 0.00115 102 3PY 0.02403 -0.00614 0.03856 -0.00034 0.00060 103 3PZ 0.02361 0.00743 0.03635 -0.00159 -0.00051 104 4XX 0.00191 -0.00012 0.00158 0.00023 -0.00007 105 4YY -0.00033 0.00010 0.00029 -0.00008 0.00004 106 4ZZ 0.00043 -0.00035 0.00031 -0.00007 -0.00002 107 4XY -0.00084 0.00010 -0.00030 0.00009 -0.00001 108 4XZ 0.00008 -0.00087 0.00070 0.00016 0.00008 109 4YZ -0.00012 -0.00035 -0.00054 0.00002 -0.00002 110 10 C 1S -0.00044 0.00028 -0.00024 0.00010 -0.00004 111 2S -0.00850 0.00157 -0.00918 -0.00042 0.00018 112 2PX 0.01223 -0.01627 0.00683 -0.00075 0.00183 113 2PY -0.00192 -0.00301 -0.00427 -0.00008 0.00015 114 2PZ 0.00780 -0.01027 -0.00549 -0.00040 -0.00016 115 3S 0.01867 -0.00435 0.03328 0.00091 0.00034 116 3PX -0.00009 -0.01578 -0.00945 -0.00020 0.00150 117 3PY -0.00419 -0.00375 -0.01009 -0.00041 0.00035 118 3PZ -0.01154 -0.00896 -0.02901 -0.00044 0.00067 119 4XX 0.00131 -0.00067 0.00086 -0.00003 0.00004 120 4YY -0.00044 -0.00032 -0.00085 -0.00010 0.00003 121 4ZZ -0.00271 -0.00014 -0.00363 0.00012 0.00001 122 4XY 0.00152 0.00013 0.00237 -0.00017 0.00003 123 4XZ -0.00093 -0.00014 -0.00098 0.00017 0.00002 124 4YZ 0.00048 -0.00010 0.00000 -0.00007 -0.00007 125 11 C 1S -0.00096 0.00088 -0.00122 0.00038 0.00014 126 2S 0.00146 -0.00020 0.00050 -0.00036 -0.00032 127 2PX -0.01781 -0.00989 -0.03368 0.00242 0.00037 128 2PY 0.00060 0.00307 0.00486 -0.00028 0.00024 129 2PZ -0.01387 -0.00114 -0.01599 0.00143 0.00065 130 3S 0.00558 -0.00721 -0.00620 -0.00044 0.00061 131 3PX -0.02051 -0.00685 -0.03490 0.00213 0.00047 132 3PY 0.00226 0.00143 0.00288 -0.00082 0.00010 133 3PZ -0.01528 0.00110 -0.01448 0.00124 0.00001 134 4XX 0.00000 0.00011 -0.00016 0.00003 0.00001 135 4YY -0.00055 0.00039 -0.00043 0.00000 0.00000 136 4ZZ -0.00055 -0.00036 -0.00104 -0.00003 0.00003 137 4XY 0.00063 -0.00066 0.00052 -0.00005 0.00008 138 4XZ -0.00044 -0.00009 -0.00047 0.00001 0.00003 139 4YZ 0.00081 -0.00040 0.00035 -0.00004 -0.00002 140 12 C 1S -0.00035 0.00003 -0.00184 0.00036 -0.00018 141 2S 0.00719 -0.00141 0.00706 -0.00081 -0.00013 142 2PX 0.00160 0.00584 0.00302 0.00128 -0.00076 143 2PY 0.00441 -0.00675 -0.00182 -0.00060 -0.00003 144 2PZ 0.00313 0.00125 -0.00072 0.00032 -0.00104 145 3S -0.00782 0.00525 -0.00101 -0.00078 -0.00018 146 3PX -0.00335 0.00638 -0.00407 0.00132 -0.00066 147 3PY -0.01144 -0.00117 -0.00955 -0.00004 -0.00002 148 3PZ 0.00046 0.00584 0.00421 0.00027 -0.00119 149 4XX -0.00008 -0.00023 -0.00059 0.00006 0.00002 150 4YY 0.00017 0.00054 0.00085 -0.00001 -0.00001 151 4ZZ -0.00021 -0.00038 -0.00068 0.00007 0.00001 152 4XY 0.00088 -0.00043 0.00053 -0.00002 0.00003 153 4XZ -0.00170 -0.00067 -0.00291 0.00018 0.00004 154 4YZ 0.00056 -0.00006 0.00055 -0.00003 -0.00002 155 13 C 1S -0.00366 0.00033 -0.00369 0.00027 0.00008 156 2S 0.00588 0.00159 0.00831 -0.00037 0.00010 157 2PX -0.00780 -0.00074 -0.00906 0.00026 -0.00004 158 2PY 0.00547 -0.00192 0.00125 -0.00051 -0.00005 159 2PZ 0.00518 -0.00125 0.00448 -0.00048 -0.00014 160 3S 0.02872 -0.00689 0.03047 -0.00159 0.00021 161 3PX -0.00212 0.00480 -0.00030 -0.00004 -0.00025 162 3PY 0.00357 -0.00664 -0.00306 -0.00025 0.00046 163 3PZ 0.00617 -0.00280 0.00229 -0.00035 0.00005 164 4XX -0.00108 -0.00013 -0.00100 0.00000 0.00003 165 4YY 0.00051 0.00027 0.00025 -0.00003 -0.00003 166 4ZZ 0.00048 0.00030 0.00052 0.00005 -0.00003 167 4XY -0.00023 0.00013 0.00030 0.00004 0.00002 168 4XZ -0.00058 0.00013 -0.00046 0.00004 0.00001 169 4YZ -0.00025 -0.00005 -0.00017 0.00003 0.00003 170 14 H 1S -0.01460 0.00186 -0.00718 0.00151 0.00015 171 2S -0.03391 0.00266 -0.02415 0.00237 0.00023 172 15 H 1S -0.00310 -0.00102 0.00062 -0.00048 0.00063 173 2S 0.00015 0.00824 0.00426 -0.00078 -0.00041 174 16 H 1S -0.00010 0.00390 0.00487 -0.00010 0.00003 175 2S -0.00564 0.00233 -0.00050 0.00025 -0.00002 176 17 H 1S -0.00047 0.00154 0.00141 0.00042 0.00010 177 2S -0.00269 0.00018 -0.00447 0.00082 0.00013 178 18 H 1S -0.00173 0.00055 -0.00013 0.00000 0.00012 179 2S -0.00069 -0.00095 -0.00156 -0.00020 0.00029 180 19 H 1S -0.00364 -0.00134 -0.01084 -0.00012 -0.00052 181 2S 0.00378 0.00261 0.00333 0.00019 -0.00103 182 20 H 1S 0.02086 -0.01409 -0.00677 -0.00019 0.00068 183 2S 0.04130 -0.02974 0.00662 0.00011 0.00223 184 21 H 1S 0.00200 -0.01346 0.04016 0.00262 0.00078 185 2S 0.01335 -0.01588 0.06770 0.00065 0.00208 186 22 H 1S -0.00397 -0.00110 -0.00449 -0.00013 0.00009 187 2S -0.01389 -0.00491 -0.01876 0.00012 0.00034 188 23 H 1S 0.01150 -0.00251 0.00138 -0.00134 -0.00040 189 2S 0.01922 -0.00761 0.01707 -0.00120 0.00027 76 77 78 79 80 76 4ZZ 0.00115 77 4XY 0.00025 0.00154 78 4XZ -0.00011 0.00035 0.00055 79 4YZ 0.00061 -0.00006 -0.00011 0.00156 80 8 C 1S -0.00034 0.00009 -0.00013 -0.00005 2.05093 81 2S -0.00011 -0.00065 -0.00010 0.00045 -0.05356 82 2PX 0.00008 0.00087 0.00037 -0.00045 -0.00216 83 2PY 0.00015 -0.00031 -0.00003 0.00006 -0.00197 84 2PZ 0.00070 0.00007 0.00006 -0.00042 0.00106 85 3S -0.00033 -0.00088 0.00093 -0.00078 -0.18822 86 3PX 0.00005 -0.00015 -0.00011 0.00027 0.00084 87 3PY 0.00009 -0.00069 -0.00013 0.00010 0.00045 88 3PZ -0.00031 -0.00047 -0.00010 -0.00133 0.00065 89 4XX -0.00004 0.00017 0.00010 0.00000 -0.01716 90 4YY 0.00002 -0.00006 -0.00002 0.00001 -0.01550 91 4ZZ -0.00001 -0.00016 -0.00010 -0.00003 -0.01720 92 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00095 93 4XZ -0.00003 0.00001 -0.00002 0.00000 -0.00087 94 4YZ 0.00001 -0.00002 -0.00002 -0.00003 0.00108 95 9 C 1S 0.00030 -0.00038 -0.00027 -0.00036 0.01244 96 2S 0.00092 0.00095 0.00084 0.00061 -0.02357 97 2PX 0.00040 -0.00295 -0.00236 -0.00133 -0.03605 98 2PY -0.00036 -0.00044 -0.00032 0.00013 0.02999 99 2PZ 0.00115 -0.00067 -0.00077 -0.00079 0.04417 100 3S 0.00201 0.00204 0.00053 0.00375 0.00108 101 3PX 0.00059 -0.00209 -0.00173 -0.00076 -0.00169 102 3PY -0.00102 -0.00096 -0.00002 -0.00165 0.00483 103 3PZ 0.00014 -0.00127 -0.00067 -0.00120 0.00524 104 4XX -0.00017 -0.00014 -0.00003 -0.00017 -0.00217 105 4YY 0.00001 0.00002 0.00005 0.00004 0.00156 106 4ZZ -0.00003 -0.00001 -0.00005 -0.00006 -0.00144 107 4XY -0.00003 0.00002 0.00005 -0.00001 0.00239 108 4XZ -0.00015 0.00003 -0.00011 -0.00017 0.00437 109 4YZ -0.00008 -0.00001 -0.00001 0.00001 -0.00280 110 10 C 1S -0.00011 0.00000 -0.00013 -0.00002 -0.00306 111 2S 0.00126 0.00055 0.00040 0.00061 0.00583 112 2PX -0.00155 -0.00050 -0.00269 -0.00133 0.00800 113 2PY 0.00018 0.00025 -0.00003 0.00015 0.00176 114 2PZ -0.00168 -0.00059 -0.00094 -0.00007 -0.01007 115 3S -0.00145 -0.00080 0.00037 -0.00217 0.00445 116 3PX -0.00106 0.00012 -0.00182 -0.00051 0.00641 117 3PY 0.00060 0.00034 -0.00029 0.00048 0.00522 118 3PZ 0.00020 0.00044 -0.00076 0.00129 -0.00358 119 4XX -0.00004 -0.00009 -0.00007 -0.00002 -0.00080 120 4YY 0.00006 0.00003 -0.00002 0.00009 0.00084 121 4ZZ 0.00005 0.00014 0.00007 0.00013 -0.00123 122 4XY 0.00013 -0.00008 -0.00003 -0.00005 -0.00009 123 4XZ -0.00009 0.00003 0.00004 -0.00001 0.00097 124 4YZ 0.00001 -0.00004 0.00001 0.00001 -0.00088 125 11 C 1S 0.00034 0.00004 0.00003 0.00007 -0.00268 126 2S -0.00016 -0.00003 -0.00005 0.00007 0.00518 127 2PX -0.00314 0.00089 -0.00067 0.00048 0.00449 128 2PY 0.00064 -0.00007 0.00015 -0.00010 0.00369 129 2PZ -0.00098 0.00058 -0.00021 0.00010 -0.00385 130 3S -0.00001 -0.00006 -0.00034 0.00041 0.01311 131 3PX -0.00210 0.00108 -0.00041 0.00051 0.00380 132 3PY 0.00084 -0.00008 -0.00016 0.00018 0.00348 133 3PZ -0.00107 0.00071 -0.00001 -0.00003 -0.00236 134 4XX -0.00001 -0.00001 0.00000 0.00001 -0.00035 135 4YY 0.00005 0.00002 0.00001 0.00004 -0.00016 136 4ZZ 0.00005 0.00004 -0.00003 0.00001 0.00006 137 4XY -0.00003 -0.00002 -0.00012 -0.00008 0.00019 138 4XZ 0.00001 0.00001 0.00000 -0.00002 0.00011 139 4YZ -0.00007 -0.00004 -0.00004 -0.00002 -0.00014 140 12 C 1S -0.00033 -0.00006 0.00003 0.00003 -0.00188 141 2S 0.00024 -0.00026 -0.00020 -0.00005 0.00452 142 2PX -0.00126 -0.00034 0.00061 0.00071 0.00258 143 2PY 0.00029 0.00010 -0.00015 -0.00019 0.00947 144 2PZ -0.00124 -0.00031 0.00021 0.00044 -0.00507 145 3S 0.00069 0.00056 -0.00010 -0.00019 0.00063 146 3PX -0.00124 -0.00016 0.00064 0.00054 0.00005 147 3PY 0.00035 0.00050 0.00005 0.00017 0.00297 148 3PZ -0.00071 -0.00023 0.00038 0.00034 -0.00497 149 4XX -0.00001 0.00001 0.00001 -0.00004 0.00045 150 4YY 0.00000 -0.00003 0.00000 -0.00001 -0.00142 151 4ZZ -0.00008 0.00002 -0.00001 0.00000 0.00046 152 4XY -0.00001 -0.00002 -0.00003 0.00000 -0.00079 153 4XZ -0.00017 0.00010 0.00000 0.00002 -0.00011 154 4YZ 0.00001 -0.00002 0.00000 -0.00001 0.00080 155 13 C 1S -0.00004 0.00015 0.00001 0.00000 0.01005 156 2S 0.00041 -0.00024 0.00003 -0.00006 -0.01959 157 2PX -0.00041 0.00029 0.00002 -0.00011 0.00332 158 2PY -0.00037 -0.00001 -0.00013 0.00004 -0.06220 159 2PZ 0.00005 -0.00011 0.00009 -0.00009 -0.00193 160 3S 0.00074 -0.00152 -0.00053 -0.00006 0.00743 161 3PX 0.00005 0.00010 0.00008 -0.00024 0.00123 162 3PY -0.00043 -0.00002 -0.00030 0.00008 -0.01339 163 3PZ 0.00006 -0.00013 0.00008 0.00010 -0.00140 164 4XX 0.00003 0.00007 -0.00001 -0.00005 0.00213 165 4YY 0.00000 -0.00004 0.00001 0.00003 -0.00691 166 4ZZ -0.00004 -0.00004 0.00001 0.00001 0.00191 167 4XY 0.00003 0.00002 0.00001 -0.00001 -0.00028 168 4XZ -0.00002 0.00002 0.00001 -0.00001 0.00003 169 4YZ 0.00004 0.00001 -0.00001 -0.00001 0.00016 170 14 H 1S 0.00007 0.00072 0.00045 -0.00006 -0.05287 171 2S -0.00001 0.00189 0.00068 0.00009 -0.00681 172 15 H 1S 0.00014 0.00034 0.00032 0.00055 0.01192 173 2S 0.00015 0.00006 -0.00008 0.00024 0.01495 174 16 H 1S 0.00005 -0.00015 -0.00001 0.00004 -0.00735 175 2S -0.00007 -0.00003 0.00015 0.00035 -0.00920 176 17 H 1S 0.00013 -0.00007 0.00006 0.00006 0.00750 177 2S -0.00029 0.00013 0.00020 0.00020 0.00827 178 18 H 1S 0.00016 0.00010 -0.00005 -0.00007 -0.00076 179 2S 0.00056 0.00003 -0.00015 0.00010 -0.00031 180 19 H 1S 0.00005 0.00015 0.00039 0.00060 -0.00724 181 2S -0.00066 -0.00023 0.00027 -0.00033 -0.00969 182 20 H 1S -0.00004 0.00091 0.00086 -0.00058 -0.00055 183 2S -0.00076 -0.00028 0.00097 -0.00074 -0.00210 184 21 H 1S 0.00410 0.00297 -0.00342 -0.00327 0.00421 185 2S 0.00236 0.00282 -0.00108 -0.00477 0.00015 186 22 H 1S 0.00004 0.00016 -0.00004 -0.00015 0.00849 187 2S -0.00022 0.00071 -0.00016 0.00001 0.01082 188 23 H 1S -0.00038 -0.00065 -0.00033 0.00017 -0.05232 189 2S -0.00064 -0.00086 -0.00069 -0.00077 -0.00563 81 82 83 84 85 81 2S 0.30675 82 2PX 0.00247 0.39947 83 2PY 0.00050 0.00273 0.38111 84 2PZ -0.00015 0.00826 -0.00398 0.40015 85 3S 0.28345 -0.02738 -0.00448 0.02952 0.31662 86 3PX 0.00408 0.18488 0.00135 -0.00023 -0.01342 87 3PY 0.00297 0.00883 0.17478 -0.00087 -0.00454 88 3PZ -0.00480 -0.00274 -0.00166 0.17903 0.01442 89 4XX -0.00165 0.01425 0.00838 0.01102 0.00061 90 4YY -0.00526 -0.00118 -0.01525 0.00029 -0.00513 91 4ZZ -0.00155 -0.00942 0.01005 -0.01441 -0.00144 92 4XY 0.00184 0.01373 0.00047 0.00100 0.00145 93 4XZ 0.00221 0.01146 0.00052 -0.00894 0.00054 94 4YZ -0.00202 0.00120 -0.00052 0.01457 -0.00172 95 9 C 1S -0.02396 0.04789 -0.02376 -0.04593 0.00574 96 2S 0.03949 -0.10346 0.04951 0.09408 0.02217 97 2PX 0.07416 -0.10570 0.08846 0.13902 0.05707 98 2PY -0.05504 0.09326 -0.03191 -0.08297 -0.11783 99 2PZ -0.09017 0.15606 -0.07097 -0.13098 -0.11982 100 3S 0.01379 -0.06877 0.03178 0.09341 -0.00960 101 3PX 0.01258 -0.04385 0.03958 0.03896 -0.01349 102 3PY -0.01502 0.00854 -0.01133 -0.01735 -0.02720 103 3PZ -0.01806 0.05917 -0.02977 -0.04189 -0.03146 104 4XX 0.00325 0.00835 0.00373 0.00581 0.00541 105 4YY -0.00345 0.00281 -0.00945 -0.00289 -0.00724 106 4ZZ 0.00169 -0.00375 0.00316 -0.00993 0.00264 107 4XY -0.00462 0.00336 0.00343 -0.00554 -0.00422 108 4XZ -0.00808 0.00314 -0.00566 -0.00346 -0.01029 109 4YZ 0.00538 -0.00632 -0.00255 0.00441 0.00642 110 10 C 1S 0.00645 -0.00664 0.00145 0.01299 0.00807 111 2S -0.01548 0.01795 -0.00334 -0.03365 -0.01543 112 2PX -0.01868 -0.01461 -0.00706 -0.02309 -0.07166 113 2PY -0.00610 0.00153 0.00385 -0.01219 0.00866 114 2PZ 0.02654 -0.04033 0.00506 0.03952 0.03256 115 3S -0.01030 -0.01307 0.01032 -0.02963 0.01325 116 3PX -0.01375 -0.02222 -0.00645 -0.01983 -0.04952 117 3PY -0.00969 0.01512 0.00585 -0.03845 -0.02284 118 3PZ 0.00674 0.00045 -0.00697 0.01135 -0.00727 119 4XX 0.00130 -0.00054 0.00089 0.00257 0.00150 120 4YY -0.00166 0.00297 -0.00122 -0.00318 -0.00463 121 4ZZ 0.00202 -0.00498 0.00142 0.00489 0.00426 122 4XY 0.00010 -0.00083 0.00141 0.00066 -0.00151 123 4XZ -0.00212 0.00441 -0.00173 -0.00494 -0.00275 124 4YZ 0.00188 -0.00294 0.00218 0.00270 0.00347 125 11 C 1S 0.00477 -0.00575 -0.00391 0.00545 0.01276 126 2S -0.00902 0.00900 0.00924 -0.01012 -0.02471 127 2PX -0.01317 0.01474 -0.01093 -0.01766 -0.01191 128 2PY -0.00692 0.01710 -0.01171 -0.01848 -0.02743 129 2PZ 0.00531 -0.00026 -0.02808 -0.00078 0.02151 130 3S -0.02269 0.06529 0.01717 -0.04685 -0.06192 131 3PX -0.00985 0.02458 -0.01254 -0.01385 -0.01098 132 3PY -0.00517 0.01160 -0.00780 -0.02513 -0.02380 133 3PZ 0.00299 -0.01824 -0.01600 0.00415 0.01170 134 4XX 0.00054 -0.00036 0.00008 0.00076 0.00171 135 4YY 0.00029 0.00029 -0.00184 -0.00088 0.00200 136 4ZZ -0.00012 -0.00036 0.00130 0.00025 -0.00190 137 4XY -0.00042 -0.00099 -0.00100 -0.00074 -0.00316 138 4XZ -0.00015 -0.00019 -0.00036 -0.00048 -0.00127 139 4YZ 0.00067 -0.00117 0.00007 0.00095 0.00103 140 12 C 1S 0.00482 -0.00233 -0.01008 0.00332 -0.00249 141 2S -0.00915 0.01074 0.02605 -0.00981 -0.01275 142 2PX -0.01152 0.01516 0.02638 -0.00896 0.02498 143 2PY -0.01815 0.00542 0.03532 -0.00624 -0.08000 144 2PZ 0.01180 -0.01074 -0.01529 0.01171 0.03945 145 3S -0.00690 -0.01494 0.02630 -0.01129 -0.00944 146 3PX -0.00390 0.01465 0.01498 -0.00689 0.02907 147 3PY -0.00872 -0.02170 0.01261 0.01257 -0.02681 148 3PZ 0.00966 -0.02705 -0.01785 0.01019 0.03637 149 4XX -0.00095 0.00047 0.00243 -0.00109 -0.00264 150 4YY 0.00319 -0.00069 -0.00808 0.00085 0.00575 151 4ZZ -0.00115 0.00134 0.00239 -0.00022 -0.00201 152 4XY 0.00142 -0.00048 -0.00547 0.00059 0.00198 153 4XZ 0.00021 0.00108 -0.00207 -0.00078 0.00035 154 4YZ -0.00155 0.00075 0.00493 -0.00059 -0.00157 155 13 C 1S -0.01959 0.00333 0.06220 -0.00196 0.00743 156 2S 0.03093 -0.00748 -0.12851 0.00421 0.01043 157 2PX -0.00746 0.00231 0.00258 -0.00518 -0.00698 158 2PY 0.12851 -0.00262 -0.31517 -0.00026 0.12405 159 2PZ 0.00414 -0.00518 0.00043 0.00449 0.00170 160 3S 0.01043 -0.00700 -0.12405 0.00175 -0.02348 161 3PX -0.00546 -0.00955 -0.00031 0.00001 -0.00318 162 3PY 0.04076 0.01498 -0.14740 -0.00990 0.02728 163 3PZ 0.00468 0.00256 0.00431 -0.00656 0.00285 164 4XX -0.00499 -0.00014 0.00739 -0.00084 -0.00733 165 4YY 0.01194 0.00050 -0.00832 -0.00005 0.01334 166 4ZZ -0.00471 0.00084 0.00779 -0.00006 -0.00345 167 4XY 0.00034 0.01106 -0.00012 0.00061 0.00013 168 4XZ -0.00021 -0.00041 -0.00087 0.00033 0.00019 169 4YZ -0.00015 0.00058 -0.00012 0.01102 -0.00030 170 14 H 1S 0.10266 0.24471 0.08048 0.06944 0.08698 171 2S 0.02188 0.21798 0.06587 0.06403 0.00977 172 15 H 1S -0.02350 0.02589 -0.03152 -0.02255 -0.07034 173 2S -0.02651 0.05279 -0.05874 -0.04427 -0.07135 174 16 H 1S 0.01455 -0.00327 -0.03619 0.00281 0.04866 175 2S 0.01851 -0.01493 -0.05934 0.01381 0.05329 176 17 H 1S -0.01927 0.00769 0.02963 0.02137 -0.02029 177 2S -0.01896 0.02008 0.05421 0.03575 -0.01040 178 18 H 1S 0.00121 -0.00236 -0.00106 0.00145 0.00393 179 2S 0.00002 0.00181 -0.00123 -0.00429 0.00086 180 19 H 1S 0.01592 -0.02366 0.01142 0.02601 0.04112 181 2S 0.02215 -0.04595 0.01669 0.05318 0.05161 182 20 H 1S 0.00176 -0.00017 0.00125 0.00333 0.00835 183 2S 0.00548 -0.00031 0.00298 0.01128 0.02174 184 21 H 1S -0.00921 0.01301 -0.00258 0.00493 -0.02193 185 2S -0.00447 -0.00106 0.00321 -0.01332 -0.01602 186 22 H 1S -0.02092 -0.02233 0.02680 -0.00813 -0.03329 187 2S -0.02313 -0.03250 0.05105 -0.01879 -0.03855 188 23 H 1S 0.10153 -0.05705 0.09039 -0.24610 0.07881 189 2S 0.02059 -0.05734 0.07740 -0.22660 -0.00346 86 87 88 89 90 86 3PX 0.08894 87 3PY 0.00399 0.08741 88 3PZ -0.00470 -0.00054 0.08364 89 4XX 0.00655 0.00340 0.00440 0.00161 90 4YY -0.00060 -0.00600 0.00026 -0.00038 0.00123 91 4ZZ -0.00412 0.00421 -0.00604 -0.00066 -0.00029 92 4XY 0.00648 0.00089 0.00022 0.00053 -0.00020 93 4XZ 0.00512 0.00077 -0.00403 0.00012 -0.00003 94 4YZ 0.00046 -0.00034 0.00671 0.00036 0.00016 95 9 C 1S 0.00940 -0.00508 -0.00844 -0.00124 0.00065 96 2S -0.03225 0.00885 0.03022 0.00155 -0.00218 97 2PX -0.05664 0.04983 0.07256 -0.00791 -0.00159 98 2PY 0.04713 0.00329 -0.04280 -0.00281 0.00988 99 2PZ 0.07738 -0.03353 -0.05940 -0.00507 0.00164 100 3S -0.01392 0.00118 0.02438 0.00362 -0.00155 101 3PX -0.02372 0.02542 0.02246 -0.00668 0.00046 102 3PY 0.00357 -0.00175 -0.00471 -0.00209 0.00350 103 3PZ 0.02816 -0.00870 -0.01696 -0.00403 0.00121 104 4XX 0.00303 0.00205 0.00314 0.00072 -0.00030 105 4YY 0.00228 -0.00365 -0.00214 -0.00025 0.00085 106 4ZZ -0.00258 0.00115 -0.00367 -0.00050 -0.00035 107 4XY 0.00159 0.00156 -0.00259 0.00023 -0.00017 108 4XZ 0.00109 -0.00312 -0.00117 -0.00024 0.00032 109 4YZ -0.00361 -0.00078 0.00221 -0.00007 0.00012 110 10 C 1S -0.00507 0.00350 0.00772 0.00040 0.00066 111 2S 0.01253 -0.00783 -0.01716 -0.00111 -0.00161 112 2PX -0.00727 -0.01741 -0.00499 -0.00870 -0.00031 113 2PY -0.01113 0.00438 -0.00143 -0.00081 -0.00172 114 2PZ -0.03980 0.01675 0.02932 -0.00240 0.00373 115 3S -0.00856 -0.00848 -0.00547 -0.00076 -0.00258 116 3PX -0.01467 -0.01147 -0.00460 -0.00586 0.00027 117 3PY 0.00354 0.00722 -0.01771 -0.00178 -0.00013 118 3PZ -0.00515 -0.00016 0.00545 -0.00163 0.00133 119 4XX -0.00067 0.00085 0.00143 -0.00001 0.00005 120 4YY 0.00172 0.00016 -0.00177 -0.00013 0.00035 121 4ZZ -0.00267 0.00012 0.00201 0.00034 -0.00027 122 4XY 0.00010 0.00119 -0.00006 -0.00024 0.00006 123 4XZ 0.00256 -0.00113 -0.00265 0.00028 0.00006 124 4YZ -0.00249 0.00223 0.00177 0.00002 -0.00004 125 11 C 1S -0.00401 -0.00322 0.00300 -0.00003 -0.00013 126 2S 0.00652 0.00782 -0.00543 0.00016 0.00028 127 2PX 0.00232 -0.02238 0.00004 0.00104 -0.00171 128 2PY 0.02113 -0.00754 -0.01412 -0.00096 0.00189 129 2PZ 0.00156 -0.02812 0.00025 0.00004 0.00034 130 3S 0.03592 0.01389 -0.02413 -0.00046 0.00085 131 3PX 0.00871 -0.01970 -0.00260 0.00163 -0.00143 132 3PY 0.01072 0.00106 -0.01506 -0.00205 0.00180 133 3PZ -0.01062 -0.01566 0.00321 0.00065 0.00018 134 4XX -0.00035 -0.00007 0.00046 0.00006 0.00000 135 4YY 0.00052 -0.00223 -0.00037 0.00001 -0.00009 136 4ZZ -0.00053 0.00173 -0.00022 -0.00005 0.00003 137 4XY -0.00054 -0.00070 -0.00025 -0.00043 0.00006 138 4XZ -0.00016 -0.00043 -0.00036 -0.00007 0.00001 139 4YZ -0.00135 0.00022 0.00098 -0.00011 0.00010 140 12 C 1S 0.00056 -0.00694 -0.00007 0.00016 -0.00049 141 2S 0.00525 0.02183 -0.00678 -0.00041 0.00081 142 2PX 0.01174 0.01114 -0.00008 0.00365 -0.00066 143 2PY 0.00077 0.05357 -0.00807 -0.00128 0.00189 144 2PZ -0.01384 -0.01824 0.01470 0.00196 -0.00247 145 3S -0.01044 0.01954 -0.00764 -0.00068 0.00049 146 3PX 0.00962 0.00004 -0.00018 0.00402 -0.00173 147 3PY -0.01197 0.01613 0.00304 0.00000 0.00037 148 3PZ -0.01673 -0.01327 0.01048 0.00058 -0.00042 149 4XX -0.00002 0.00159 -0.00061 -0.00003 0.00006 150 4YY 0.00022 -0.00556 0.00032 -0.00010 0.00009 151 4ZZ 0.00031 0.00155 0.00032 0.00014 -0.00005 152 4XY -0.00015 -0.00250 0.00042 -0.00020 0.00026 153 4XZ 0.00028 -0.00257 -0.00025 0.00013 -0.00024 154 4YZ 0.00036 0.00196 -0.00007 0.00011 -0.00023 155 13 C 1S 0.00123 0.01339 -0.00141 0.00213 -0.00691 156 2S -0.00547 -0.04076 0.00470 -0.00499 0.01194 157 2PX -0.00955 -0.01499 0.00257 -0.00014 0.00050 158 2PY 0.00029 -0.14739 -0.00424 -0.00739 0.00832 159 2PZ 0.00000 0.00997 -0.00656 -0.00083 -0.00006 160 3S -0.00319 -0.02728 0.00286 -0.00733 0.01334 161 3PX -0.00935 -0.00758 0.00270 -0.00053 0.00060 162 3PY 0.00757 -0.06679 -0.00690 -0.00364 0.00464 163 3PZ 0.00269 0.00693 -0.00628 -0.00072 -0.00028 164 4XX -0.00053 0.00364 -0.00072 0.00003 -0.00009 165 4YY 0.00060 -0.00464 -0.00028 -0.00009 -0.00007 166 4ZZ 0.00042 0.00364 0.00061 0.00031 -0.00023 167 4XY 0.00558 0.00026 -0.00008 0.00041 -0.00008 168 4XZ -0.00055 -0.00122 0.00054 0.00002 0.00008 169 4YZ 0.00002 0.00019 0.00516 0.00030 0.00007 170 14 H 1S 0.11389 0.04155 0.02490 0.01313 -0.00578 171 2S 0.09998 0.03170 0.02278 0.01314 -0.00444 172 15 H 1S 0.02242 -0.00898 -0.01991 -0.00107 0.00654 173 2S 0.03187 -0.01737 -0.02753 -0.00228 0.00714 174 16 H 1S 0.00061 -0.03681 0.00267 -0.00016 -0.00012 175 2S -0.00390 -0.04916 0.00735 0.00001 0.00026 176 17 H 1S 0.00206 0.01691 0.01669 0.00168 0.00191 177 2S 0.00788 0.02235 0.02285 0.00396 -0.00144 178 18 H 1S -0.00101 -0.00013 -0.00072 -0.00012 -0.00007 179 2S 0.00221 0.00083 -0.00433 -0.00076 -0.00031 180 19 H 1S -0.02443 0.01411 0.01728 0.00073 0.00006 181 2S -0.03545 0.01673 0.03123 0.00122 -0.00009 182 20 H 1S 0.00247 0.00017 0.00378 0.00117 -0.00054 183 2S 0.00375 0.00075 0.00922 0.00199 -0.00065 184 21 H 1S 0.00374 -0.00556 0.01039 -0.00003 0.00008 185 2S -0.00226 0.00098 0.00217 -0.00259 0.00051 186 22 H 1S -0.01771 0.01207 -0.00087 -0.00159 0.00270 187 2S -0.02212 0.01847 -0.00801 -0.00111 -0.00044 188 23 H 1S -0.02314 0.04109 -0.11026 -0.00782 -0.00511 189 2S -0.02451 0.03432 -0.09887 -0.00873 -0.00338 91 92 93 94 95 91 4ZZ 0.00156 92 4XY -0.00031 0.00089 93 4XZ -0.00001 0.00040 0.00065 94 4YZ -0.00052 -0.00001 -0.00032 0.00095 95 9 C 1S -0.00153 0.00307 0.00455 -0.00296 2.05494 96 2S 0.00226 -0.00570 -0.00898 0.00535 -0.06108 97 2PX 0.00636 -0.00320 -0.00379 0.00633 0.00137 98 2PY -0.00274 -0.00243 0.00623 0.00254 -0.00186 99 2PZ 0.00848 0.00651 0.00420 -0.00393 -0.00409 100 3S -0.00028 -0.00384 -0.00794 0.00518 -0.19677 101 3PX 0.00567 -0.00178 -0.00102 0.00285 0.00513 102 3PY -0.00007 -0.00226 0.00120 0.00178 0.00719 103 3PZ 0.00431 0.00329 0.00202 -0.00106 0.00797 104 4XX -0.00057 0.00043 0.00031 0.00007 -0.01164 105 4YY -0.00041 -0.00024 0.00014 0.00018 -0.01845 106 4ZZ 0.00080 0.00003 0.00018 -0.00051 -0.01376 107 4XY 0.00011 0.00014 0.00017 -0.00025 0.00144 108 4XZ 0.00005 0.00001 0.00018 0.00001 0.00268 109 4YZ -0.00032 -0.00019 -0.00010 0.00011 0.00106 110 10 C 1S -0.00194 -0.00036 0.00028 0.00043 0.01820 111 2S 0.00383 0.00095 -0.00057 -0.00131 -0.03656 112 2PX 0.00968 -0.00075 -0.00041 0.00133 -0.01014 113 2PY 0.00408 0.00158 -0.00098 -0.00070 -0.03658 114 2PZ -0.00456 -0.00273 0.00335 0.00275 0.07345 115 3S 0.00336 -0.00144 -0.00060 -0.00064 0.00947 116 3PX 0.00567 -0.00150 0.00017 0.00078 0.00716 117 3PY 0.00314 0.00105 0.00100 -0.00167 -0.00664 118 3PZ -0.00042 0.00007 0.00128 0.00106 0.00572 119 4XX -0.00011 -0.00001 0.00005 0.00009 0.00197 120 4YY -0.00012 -0.00008 0.00025 0.00006 0.00121 121 4ZZ -0.00016 -0.00007 -0.00033 0.00005 -0.00362 122 4XY 0.00026 -0.00006 -0.00008 0.00005 -0.00128 123 4XZ -0.00023 0.00010 0.00020 -0.00018 0.00125 124 4YZ -0.00020 -0.00004 0.00006 0.00002 0.00482 125 11 C 1S -0.00007 0.00012 -0.00034 -0.00016 -0.00341 126 2S -0.00015 -0.00054 0.00061 0.00069 0.00805 127 2PX 0.00005 0.00063 0.00073 0.00022 0.00518 128 2PY -0.00125 -0.00033 0.00126 -0.00093 0.01241 129 2PZ -0.00056 0.00079 0.00051 -0.00099 -0.00307 130 3S 0.00166 0.00174 0.00292 0.00025 -0.00219 131 3PX -0.00045 0.00133 0.00088 0.00013 -0.00079 132 3PY 0.00058 0.00012 0.00124 -0.00139 0.00504 133 3PZ -0.00151 -0.00093 -0.00014 -0.00026 0.00764 134 4XX -0.00007 0.00001 -0.00001 -0.00005 -0.00014 135 4YY 0.00003 -0.00007 -0.00004 0.00002 -0.00100 136 4ZZ 0.00008 0.00016 0.00002 -0.00012 -0.00001 137 4XY 0.00040 -0.00004 0.00000 0.00006 -0.00018 138 4XZ 0.00004 -0.00014 0.00002 0.00013 0.00027 139 4YZ -0.00011 -0.00020 0.00009 0.00019 0.00211 140 12 C 1S -0.00026 -0.00116 -0.00026 0.00106 -0.00459 141 2S 0.00065 0.00266 0.00086 -0.00215 0.00658 142 2PX -0.00200 0.00330 0.00015 -0.00485 -0.00371 143 2PY 0.00081 0.00359 0.00083 -0.00279 0.01012 144 2PZ -0.00116 -0.00442 -0.00124 0.00362 -0.00313 145 3S 0.00034 0.00074 0.00067 -0.00239 0.02759 146 3PX -0.00215 0.00167 0.00002 -0.00205 -0.00344 147 3PY -0.00033 -0.00002 -0.00076 -0.00053 0.01020 148 3PZ -0.00125 -0.00246 -0.00127 0.00114 -0.00253 149 4XX 0.00010 -0.00019 0.00006 -0.00022 -0.00044 150 4YY -0.00023 -0.00016 -0.00006 0.00012 -0.00079 151 4ZZ 0.00001 0.00019 0.00004 0.00025 -0.00044 152 4XY -0.00012 0.00005 -0.00001 -0.00011 0.00018 153 4XZ -0.00004 -0.00006 0.00006 0.00007 -0.00002 154 4YZ 0.00014 -0.00017 0.00001 0.00011 0.00037 155 13 C 1S 0.00191 0.00027 0.00003 -0.00016 -0.00188 156 2S -0.00471 -0.00034 -0.00021 0.00014 0.00482 157 2PX 0.00084 -0.01106 -0.00040 -0.00058 -0.00233 158 2PY -0.00779 -0.00012 0.00087 -0.00014 0.01008 159 2PZ -0.00005 -0.00061 0.00033 -0.01102 0.00332 160 3S -0.00345 -0.00013 0.00019 0.00029 -0.00249 161 3PX 0.00042 -0.00558 -0.00054 -0.00002 0.00056 162 3PY -0.00364 0.00026 0.00122 0.00018 0.00694 163 3PZ 0.00062 0.00008 0.00054 -0.00516 -0.00008 164 4XX 0.00031 -0.00041 0.00002 -0.00030 0.00016 165 4YY -0.00023 0.00008 0.00008 -0.00007 -0.00049 166 4ZZ 0.00014 0.00029 -0.00004 0.00041 -0.00026 167 4XY -0.00029 0.00073 0.00033 0.00011 0.00116 168 4XZ -0.00004 -0.00033 -0.00005 0.00025 -0.00026 169 4YZ -0.00041 0.00011 -0.00025 0.00079 -0.00106 170 14 H 1S -0.00706 0.00990 0.00625 0.00220 0.00784 171 2S -0.00742 0.00889 0.00502 0.00251 0.01198 172 15 H 1S -0.00226 -0.00353 0.00070 0.00328 -0.05974 173 2S -0.00258 -0.00143 0.00284 0.00149 -0.01318 174 16 H 1S -0.00079 -0.00162 -0.00031 0.00123 -0.00248 175 2S -0.00199 -0.00254 -0.00110 0.00178 -0.00361 176 17 H 1S -0.00098 0.00208 -0.00076 0.00760 -0.00412 177 2S -0.00103 0.00260 -0.00070 0.00746 -0.00541 178 18 H 1S 0.00081 0.00086 -0.00019 -0.00072 -0.00745 179 2S 0.00188 0.00188 -0.00024 -0.00174 -0.01207 180 19 H 1S -0.00217 -0.00056 0.00042 0.00069 0.01303 181 2S -0.00316 -0.00134 -0.00063 0.00166 0.01856 182 20 H 1S -0.00040 -0.00033 -0.00018 -0.00017 -0.00232 183 2S -0.00129 0.00003 -0.00048 0.00043 -0.00405 184 21 H 1S 0.00030 0.00049 0.00093 0.00025 0.00590 185 2S 0.00254 -0.00004 0.00077 -0.00041 0.00655 186 22 H 1S 0.00161 -0.00756 -0.00077 -0.00233 -0.00199 187 2S 0.00325 -0.00705 -0.00066 -0.00265 -0.00264 188 23 H 1S 0.01314 -0.00170 0.00471 -0.01046 0.00836 189 2S 0.01364 -0.00232 0.00365 -0.00945 0.01324 96 97 98 99 100 96 2S 0.32601 97 2PX 0.00135 0.34892 98 2PY -0.00372 -0.01260 0.41139 99 2PZ 0.00570 -0.03322 -0.01965 0.39189 100 3S 0.28869 -0.04142 0.00160 0.00464 0.29353 101 3PX -0.00815 0.20160 0.02643 0.03979 -0.03136 102 3PY 0.00824 0.02145 0.13270 -0.01205 -0.00442 103 3PZ -0.01694 0.04359 0.00316 0.16552 -0.02126 104 4XX -0.01269 -0.00008 -0.00550 -0.00825 -0.01007 105 4YY 0.00165 -0.00442 0.02175 -0.00238 0.00408 106 4ZZ -0.00745 0.00382 -0.00996 0.00779 -0.00795 107 4XY -0.00305 -0.00712 -0.00232 0.00298 -0.00191 108 4XZ -0.00572 0.00068 0.00586 0.00628 -0.00466 109 4YZ -0.00231 0.00357 0.00094 -0.01163 -0.00248 110 10 C 1S -0.03387 0.01245 0.03912 -0.06922 -0.01205 111 2S 0.06338 -0.02884 -0.07805 0.14405 0.03990 112 2PX 0.01977 0.18259 0.00834 0.15732 0.00227 113 2PY 0.07632 -0.00830 -0.05058 0.15685 0.05275 114 2PZ -0.14777 0.12411 0.15358 -0.18261 -0.16230 115 3S 0.01599 -0.01393 -0.09101 0.06291 -0.02057 116 3PX -0.00752 0.12110 0.02352 0.07213 -0.01950 117 3PY 0.01371 0.00599 0.00960 0.08826 0.00712 118 3PZ -0.03329 0.06020 0.05154 -0.01042 -0.03123 119 4XX -0.00391 0.00459 0.00268 -0.00489 -0.00338 120 4YY -0.00333 0.00045 0.01327 -0.00353 -0.00245 121 4ZZ 0.00684 -0.00425 -0.00905 -0.00330 0.00651 122 4XY 0.00249 0.00553 0.00056 0.00433 0.00288 123 4XZ -0.00243 -0.00985 0.00316 -0.00244 0.00011 124 4YZ -0.00896 0.00406 -0.00231 -0.00891 -0.01073 125 11 C 1S 0.00799 -0.00013 -0.01143 0.00946 0.00706 126 2S -0.01931 -0.00051 0.02690 -0.03039 -0.01922 127 2PX -0.01249 -0.02109 0.00684 -0.01521 -0.03005 128 2PY -0.03302 -0.00145 0.03367 -0.03577 -0.02490 129 2PZ 0.00920 -0.00882 -0.00518 0.01475 0.04788 130 3S -0.01801 0.00519 0.08500 0.04250 -0.00699 131 3PX -0.00485 -0.02906 -0.00004 0.00317 -0.00546 132 3PY -0.01555 0.01320 0.04884 0.01165 -0.01195 133 3PZ -0.00395 -0.01656 0.00305 -0.04323 0.00648 134 4XX 0.00036 -0.00090 -0.00028 -0.00088 0.00071 135 4YY 0.00207 -0.00238 -0.00428 0.00262 0.00177 136 4ZZ -0.00008 0.00204 0.00059 0.00258 0.00062 137 4XY 0.00030 0.00906 0.00091 0.00719 0.00033 138 4XZ -0.00062 0.00203 0.00086 -0.00005 -0.00094 139 4YZ -0.00444 0.00466 0.00633 -0.00606 -0.00699 140 12 C 1S 0.00658 -0.00371 -0.01012 -0.00313 0.02759 141 2S -0.01954 0.00846 0.02795 0.01040 -0.02935 142 2PX 0.00846 -0.10396 -0.02503 -0.03143 0.01387 143 2PY -0.02795 0.02505 0.03608 0.01681 -0.03317 144 2PZ 0.01042 -0.03146 -0.01684 -0.05688 -0.02656 145 3S -0.02935 0.01386 0.03315 -0.02659 -0.04354 146 3PX 0.00831 -0.09454 -0.02862 -0.04061 0.01187 147 3PY -0.00626 0.00785 -0.01049 -0.02201 -0.00697 148 3PZ 0.00977 -0.02866 -0.01664 -0.04658 -0.00803 149 4XX -0.00028 0.00117 0.00089 0.00130 0.00016 150 4YY 0.00055 -0.00141 -0.00117 -0.00177 0.00058 151 4ZZ -0.00001 -0.00073 0.00036 0.00002 0.00039 152 4XY -0.00039 0.00017 0.00082 0.00109 -0.00050 153 4XZ -0.00047 -0.00135 0.00009 -0.00096 -0.00045 154 4YZ -0.00055 0.00098 0.00066 -0.00217 -0.00199 155 13 C 1S 0.00452 0.00258 -0.00948 -0.00507 0.00064 156 2S -0.00915 -0.01152 0.01816 0.01179 -0.00690 157 2PX 0.01073 0.01515 -0.00543 -0.01074 -0.01495 158 2PY -0.02606 -0.02638 0.03534 0.01528 -0.02631 159 2PZ -0.00979 -0.00894 0.00623 0.01170 -0.01129 160 3S -0.01275 0.02499 0.08001 0.03941 -0.00945 161 3PX 0.00524 0.01173 -0.00077 -0.01384 -0.01044 162 3PY -0.02183 -0.01113 0.05359 0.01822 -0.01954 163 3PZ -0.00677 -0.00007 0.00805 0.01469 -0.00763 164 4XX -0.00042 0.00365 0.00128 0.00196 -0.00068 165 4YY 0.00082 -0.00065 -0.00189 -0.00247 0.00049 166 4ZZ 0.00065 -0.00200 -0.00081 -0.00116 0.00034 167 4XY -0.00266 -0.00330 0.00360 0.00442 -0.00074 168 4XZ 0.00086 0.00015 -0.00083 -0.00125 0.00067 169 4YZ 0.00215 0.00485 -0.00280 -0.00362 0.00239 170 14 H 1S -0.02317 -0.02369 0.00467 0.01467 -0.01004 171 2S -0.02844 -0.06283 0.00794 0.01760 -0.00441 172 15 H 1S 0.11313 -0.03566 0.26354 -0.01527 0.11156 173 2S 0.02653 -0.02581 0.24292 0.00117 0.03260 174 16 H 1S 0.00754 -0.00733 -0.00905 -0.00836 0.00683 175 2S 0.01354 -0.02065 -0.02463 -0.02718 0.01579 176 17 H 1S 0.01082 0.00464 -0.01090 -0.01587 0.01434 177 2S 0.01200 0.00030 -0.02099 -0.02860 0.01288 178 18 H 1S 0.01733 0.00074 -0.01536 0.03356 0.03976 179 2S 0.02472 0.00399 -0.03063 0.06995 0.04599 180 19 H 1S -0.02811 0.00992 0.00380 -0.04387 -0.05137 181 2S -0.03297 0.02487 -0.00039 -0.09601 -0.05570 182 20 H 1S 0.00538 -0.01953 -0.00854 -0.01187 0.00795 183 2S 0.00722 -0.03566 -0.01618 -0.03078 0.00730 184 21 H 1S -0.01362 0.02039 0.00124 0.02039 -0.02749 185 2S -0.01227 0.04795 0.01066 0.04124 -0.03278 186 22 H 1S 0.00839 0.02437 -0.00437 -0.00382 -0.00715 187 2S 0.00790 0.03233 -0.01229 -0.00477 -0.00385 188 23 H 1S -0.01923 -0.00780 0.00217 0.03480 -0.03973 189 2S -0.02578 0.00589 0.01067 0.08286 -0.04434 101 102 103 104 105 101 3PX 0.13463 102 3PY 0.02086 0.05435 103 3PZ 0.05102 0.00138 0.08684 104 4XX -0.00215 -0.00209 -0.00292 0.00127 105 4YY -0.00070 0.00642 -0.00124 -0.00040 0.00185 106 4ZZ 0.00300 -0.00273 0.00383 0.00022 -0.00083 107 4XY -0.00336 -0.00166 0.00000 0.00012 -0.00016 108 4XZ 0.00247 0.00207 0.00273 -0.00009 0.00034 109 4YZ 0.00016 0.00083 -0.00367 0.00033 -0.00008 110 10 C 1S -0.00123 0.01122 -0.01451 0.00275 0.00162 111 2S 0.00106 -0.02912 0.03846 -0.00570 -0.00338 112 2PX 0.13410 0.01797 0.08763 -0.00646 -0.00018 113 2PY 0.00034 -0.00607 0.07189 -0.00276 -0.01232 114 2PZ 0.05745 0.06275 -0.04949 0.00710 0.00174 115 3S -0.00533 -0.01665 0.00408 -0.00163 -0.00546 116 3PX 0.08770 0.01809 0.04370 -0.00327 -0.00019 117 3PY 0.01721 0.00192 0.04172 -0.00219 -0.00297 118 3PZ 0.03950 0.01563 0.00709 0.00056 0.00071 119 4XX 0.00206 0.00127 -0.00047 0.00031 -0.00004 120 4YY 0.00142 0.00390 -0.00120 -0.00012 0.00096 121 4ZZ -0.00442 -0.00289 -0.00262 0.00007 -0.00069 122 4XY 0.00489 -0.00013 0.00336 -0.00022 0.00013 123 4XZ -0.00561 -0.00002 -0.00237 0.00014 0.00045 124 4YZ 0.00132 -0.00060 -0.00332 0.00052 -0.00038 125 11 C 1S -0.00155 -0.00343 0.00615 0.00018 -0.00185 126 2S 0.00071 0.00954 -0.01691 -0.00032 0.00428 127 2PX -0.03302 0.01632 -0.02827 0.00004 -0.00018 128 2PY 0.01267 -0.00509 -0.02793 -0.00146 0.00989 129 2PZ -0.01349 -0.00176 0.01869 0.00054 -0.00143 130 3S 0.02004 0.02323 0.02044 -0.00182 0.00641 131 3PX -0.02961 0.00540 -0.01331 0.00032 -0.00066 132 3PY 0.02142 0.00733 0.00759 -0.00178 0.00506 133 3PZ -0.02114 0.00344 -0.02030 0.00101 -0.00003 134 4XX -0.00118 0.00002 -0.00014 0.00010 -0.00018 135 4YY -0.00133 -0.00120 -0.00025 -0.00014 -0.00003 136 4ZZ 0.00192 -0.00061 0.00243 0.00001 -0.00025 137 4XY 0.00702 0.00063 0.00475 -0.00025 -0.00002 138 4XZ 0.00233 0.00008 -0.00025 -0.00002 0.00012 139 4YZ 0.00235 0.00322 -0.00246 0.00016 0.00015 140 12 C 1S -0.00343 -0.01020 -0.00252 -0.00044 -0.00079 141 2S 0.00831 0.00626 0.00976 -0.00028 0.00055 142 2PX -0.09454 -0.00784 -0.02864 0.00117 -0.00142 143 2PY 0.02863 -0.01047 0.01663 -0.00089 0.00117 144 2PZ -0.04063 0.02200 -0.04660 0.00130 -0.00176 145 3S 0.01186 0.00696 -0.00804 0.00016 0.00059 146 3PX -0.08217 -0.00690 -0.03534 0.00161 -0.00113 147 3PY 0.00690 -0.01224 -0.00961 0.00008 -0.00026 148 3PZ -0.03536 0.00961 -0.03038 0.00069 -0.00130 149 4XX 0.00161 -0.00008 0.00069 0.00004 -0.00005 150 4YY -0.00113 0.00026 -0.00130 -0.00005 0.00037 151 4ZZ -0.00100 0.00042 0.00006 0.00011 -0.00018 152 4XY -0.00039 0.00061 0.00088 -0.00008 0.00010 153 4XZ -0.00136 0.00046 -0.00148 0.00005 0.00001 154 4YZ 0.00057 0.00084 -0.00190 0.00002 0.00011 155 13 C 1S 0.00005 -0.00297 -0.00497 0.00045 -0.00142 156 2S -0.00390 0.00873 0.00965 -0.00095 0.00320 157 2PX 0.01465 0.02169 -0.02706 0.00047 -0.00069 158 2PY -0.01498 0.01262 0.01785 -0.00243 0.00808 159 2PZ -0.00689 -0.01256 0.01019 -0.00109 0.00084 160 3S 0.02907 0.02682 0.03635 -0.00265 0.00575 161 3PX 0.00962 0.01197 -0.01674 -0.00002 0.00023 162 3PY -0.00004 0.01614 0.01327 -0.00159 0.00556 163 3PZ -0.00018 -0.00304 0.01048 -0.00061 0.00032 164 4XX 0.00402 0.00000 0.00058 -0.00003 -0.00010 165 4YY -0.00173 -0.00037 -0.00042 0.00006 0.00009 166 4ZZ -0.00215 0.00033 -0.00125 0.00010 -0.00023 167 4XY -0.00167 -0.00002 0.00246 0.00019 0.00016 168 4XZ 0.00002 0.00076 -0.00127 0.00006 -0.00006 169 4YZ 0.00205 -0.00053 -0.00114 0.00022 -0.00012 170 14 H 1S -0.02695 -0.01210 0.00691 0.00852 -0.00239 171 2S -0.04469 -0.01397 -0.00200 0.00744 -0.00166 172 15 H 1S -0.00247 0.08502 -0.01082 -0.00811 0.01662 173 2S 0.00817 0.07297 0.00331 -0.00547 0.01575 174 16 H 1S -0.00886 0.00887 -0.00707 0.00003 0.00087 175 2S -0.02052 0.00299 -0.01989 0.00000 0.00156 176 17 H 1S -0.00148 0.00439 -0.00934 0.00148 -0.00152 177 2S -0.01139 0.00183 -0.01853 0.00239 -0.00248 178 18 H 1S 0.00070 -0.00618 0.02891 -0.00008 -0.00252 179 2S 0.00683 -0.01433 0.04556 -0.00094 -0.00366 180 19 H 1S -0.00537 0.00706 -0.01815 0.00273 -0.00556 181 2S -0.00628 0.00967 -0.03605 0.00426 -0.00527 182 20 H 1S -0.02138 0.00249 -0.01044 0.00033 -0.00020 183 2S -0.03645 0.00298 -0.02162 0.00129 -0.00042 184 21 H 1S 0.02254 0.01069 0.00691 0.00073 -0.00119 185 2S 0.04296 0.01627 0.02355 -0.00068 -0.00045 186 22 H 1S 0.02215 0.00996 -0.01261 -0.00032 -0.00102 187 2S 0.02882 0.00250 -0.01211 -0.00043 -0.00202 188 23 H 1S 0.00862 -0.00045 0.01725 -0.00315 -0.00269 189 2S 0.02830 0.00504 0.03714 -0.00458 -0.00207 106 107 108 109 110 106 4ZZ 0.00134 107 4XY 0.00014 0.00038 108 4XZ 0.00007 -0.00002 0.00090 109 4YZ -0.00006 -0.00024 -0.00012 0.00071 110 10 C 1S -0.00434 -0.00115 0.00132 0.00435 2.05282 111 2S 0.00759 0.00233 -0.00236 -0.00871 -0.06255 112 2PX 0.00511 -0.00459 0.01200 -0.00392 -0.00141 113 2PY 0.00900 -0.00024 -0.00173 0.00306 -0.00097 114 2PZ 0.00394 -0.00386 0.00221 0.00980 -0.00131 115 3S 0.00806 0.00182 -0.00125 -0.00542 -0.15830 116 3PX 0.00416 -0.00308 0.00836 -0.00080 0.00113 117 3PY 0.00397 0.00027 0.00080 -0.00011 -0.00251 118 3PZ 0.00237 -0.00168 0.00240 0.00183 -0.00983 119 4XX -0.00013 -0.00014 0.00008 0.00041 -0.01240 120 4YY -0.00047 -0.00005 0.00026 -0.00008 -0.01693 121 4ZZ 0.00016 0.00002 -0.00040 0.00032 -0.01781 122 4XY -0.00017 0.00001 -0.00009 -0.00014 0.00134 123 4XZ -0.00046 0.00021 0.00017 -0.00007 0.00350 124 4YZ 0.00038 0.00005 -0.00030 0.00039 -0.00175 125 11 C 1S 0.00103 -0.00017 -0.00042 0.00123 0.01657 126 2S -0.00218 0.00048 0.00068 -0.00226 -0.03200 127 2PX 0.00229 -0.00264 0.00707 -0.00037 -0.00533 128 2PY -0.00349 0.00132 0.00076 -0.00718 -0.07761 129 2PZ 0.00131 -0.00153 0.00333 0.00062 -0.00240 130 3S -0.00234 0.00039 0.00340 -0.00410 -0.00528 131 3PX 0.00169 -0.00147 0.00530 -0.00031 -0.00337 132 3PY -0.00134 0.00021 0.00078 -0.00249 -0.01369 133 3PZ -0.00003 -0.00093 0.00191 0.00173 0.00238 134 4XX 0.00002 -0.00005 -0.00005 0.00020 0.00227 135 4YY 0.00017 0.00007 -0.00008 -0.00038 -0.00698 136 4ZZ 0.00009 0.00001 0.00001 0.00028 0.00297 137 4XY 0.00023 -0.00017 0.00047 -0.00009 0.00004 138 4XZ 0.00001 0.00005 0.00007 -0.00005 -0.00043 139 4YZ 0.00012 -0.00015 0.00009 0.00029 -0.00025 140 12 C 1S -0.00044 -0.00018 -0.00002 -0.00037 -0.00341 141 2S -0.00001 0.00039 -0.00047 0.00055 0.00799 142 2PX -0.00073 -0.00017 -0.00135 -0.00098 -0.00012 143 2PY -0.00036 0.00082 -0.00009 0.00066 0.01144 144 2PZ 0.00002 -0.00109 -0.00096 0.00218 0.00945 145 3S 0.00039 0.00050 -0.00045 0.00199 0.00707 146 3PX -0.00100 0.00039 -0.00136 -0.00057 -0.00155 147 3PY -0.00042 0.00061 -0.00046 0.00084 0.00344 148 3PZ 0.00006 -0.00089 -0.00148 0.00190 0.00614 149 4XX 0.00011 0.00008 0.00005 -0.00002 0.00018 150 4YY -0.00018 -0.00010 0.00001 -0.00011 -0.00185 151 4ZZ 0.00007 0.00000 0.00011 0.00007 0.00103 152 4XY 0.00000 -0.00018 0.00011 0.00008 0.00017 153 4XZ 0.00011 -0.00011 0.00039 0.00003 -0.00043 154 4YZ -0.00007 0.00008 -0.00003 -0.00021 -0.00122 155 13 C 1S 0.00046 0.00079 -0.00011 -0.00080 -0.00268 156 2S -0.00115 -0.00142 0.00021 0.00154 0.00477 157 2PX 0.00134 0.00048 0.00108 -0.00075 -0.00575 158 2PY -0.00240 -0.00547 0.00207 0.00493 0.00392 159 2PZ -0.00022 -0.00059 -0.00078 0.00059 0.00545 160 3S -0.00201 -0.00197 0.00035 0.00156 0.01276 161 3PX 0.00031 0.00015 0.00028 -0.00036 -0.00400 162 3PY -0.00155 -0.00250 0.00257 0.00195 0.00322 163 3PZ 0.00032 -0.00042 -0.00025 0.00007 0.00300 164 4XX 0.00014 0.00020 0.00013 -0.00011 -0.00003 165 4YY -0.00005 -0.00026 -0.00024 0.00023 -0.00013 166 4ZZ 0.00002 0.00012 -0.00004 -0.00014 -0.00007 167 4XY -0.00019 0.00005 0.00006 -0.00017 -0.00012 168 4XZ 0.00004 0.00001 0.00006 -0.00001 -0.00034 169 4YZ -0.00025 -0.00011 -0.00007 0.00011 0.00016 170 14 H 1S -0.00292 0.00078 -0.00298 -0.00156 0.00146 171 2S -0.00322 0.00205 -0.00037 -0.00201 0.00149 172 15 H 1S -0.01016 -0.00237 0.00185 -0.00064 0.01202 173 2S -0.00812 -0.00162 0.00344 -0.00083 0.01330 174 16 H 1S -0.00035 -0.00061 0.00011 -0.00036 -0.00834 175 2S -0.00131 -0.00078 -0.00002 -0.00046 -0.01169 176 17 H 1S -0.00049 0.00075 -0.00039 -0.00062 -0.00055 177 2S -0.00056 0.00054 -0.00039 -0.00067 -0.00112 178 18 H 1S 0.00052 -0.00010 0.00007 0.00104 0.01228 179 2S 0.00154 -0.00001 0.00003 0.00036 0.01412 180 19 H 1S 0.00659 -0.00010 -0.00402 0.00406 -0.06047 181 2S 0.00408 -0.00095 -0.00382 0.00629 -0.01307 182 20 H 1S -0.00034 -0.00021 -0.00086 -0.00012 -0.00026 183 2S -0.00109 -0.00013 -0.00197 -0.00006 -0.00046 184 21 H 1S 0.00145 -0.00043 0.00289 -0.00033 -0.00109 185 2S 0.00205 -0.00066 0.00206 -0.00099 -0.00149 186 22 H 1S 0.00150 0.00086 0.00039 -0.00054 -0.00129 187 2S 0.00252 0.00114 0.00120 -0.00035 -0.00202 188 23 H 1S 0.00876 0.00196 -0.00197 -0.00112 -0.00765 189 2S 0.00871 0.00230 0.00142 -0.00287 -0.01117 111 112 113 114 115 111 2S 0.32755 112 2PX 0.00251 0.35513 113 2PY -0.00036 0.00138 0.41443 114 2PZ -0.00543 -0.03124 -0.00023 0.40213 115 3S 0.24228 0.00294 -0.01317 0.04226 0.23665 116 3PX -0.00313 0.21936 0.01073 0.03523 0.00655 117 3PY 0.01345 0.02697 0.13648 0.00082 -0.00803 118 3PZ 0.03047 0.04205 0.01215 0.12269 0.02201 119 4XX -0.01304 0.00071 0.00285 0.00347 -0.00858 120 4YY -0.00309 0.00128 -0.01322 0.00404 -0.00280 121 4ZZ -0.00165 -0.00663 0.01343 -0.00166 0.00017 122 4XY -0.00254 0.00125 -0.00160 -0.00728 -0.00508 123 4XZ -0.00742 -0.00288 -0.00738 -0.00687 -0.00602 124 4YZ 0.00281 -0.00873 0.00074 0.01436 0.00535 125 11 C 1S -0.03200 -0.00530 0.07761 -0.00243 -0.00528 126 2S 0.05429 0.00506 -0.16009 0.00893 0.03318 127 2PX 0.00511 0.15915 -0.00483 0.06111 0.06258 128 2PY 0.16009 0.00472 -0.31360 0.00722 0.12721 129 2PZ 0.00886 0.06111 -0.00709 0.03628 -0.01569 130 3S 0.03319 0.06255 -0.12723 -0.01564 -0.00850 131 3PX 0.00533 0.10964 0.00896 0.03491 0.03448 132 3PY 0.04242 0.01071 -0.09234 0.00478 0.01714 133 3PZ -0.01065 0.02028 -0.02056 0.04577 0.00083 134 4XX -0.00499 -0.00125 0.00696 0.00063 -0.00356 135 4YY 0.01226 -0.00003 -0.00598 -0.00109 0.01150 136 4ZZ -0.00672 -0.00035 0.01109 -0.00035 -0.00851 137 4XY -0.00009 0.01330 0.00061 -0.00048 -0.00172 138 4XZ 0.00120 0.00055 -0.00204 0.00043 0.00212 139 4YZ -0.00027 -0.00001 0.00123 0.01310 0.00433 140 12 C 1S 0.00805 0.00517 -0.01241 -0.00307 -0.00219 141 2S -0.01931 -0.01248 0.03303 0.00919 -0.01801 142 2PX -0.00051 -0.02110 0.00145 -0.00882 0.00516 143 2PY -0.02691 -0.00683 0.03369 0.00518 -0.08498 144 2PZ -0.03037 -0.01519 0.03576 0.01473 0.04253 145 3S -0.01922 -0.03006 0.02492 0.04787 -0.00699 146 3PX 0.00071 -0.03303 -0.01267 -0.01348 0.02003 147 3PY -0.00954 -0.01633 -0.00508 0.00177 -0.02323 148 3PZ -0.01690 -0.02826 0.02795 0.01868 0.02045 149 4XX -0.00032 0.00004 0.00146 0.00054 -0.00182 150 4YY 0.00428 -0.00018 -0.00989 -0.00142 0.00642 151 4ZZ -0.00218 0.00229 0.00349 0.00131 -0.00234 152 4XY -0.00048 0.00265 0.00131 0.00153 -0.00039 153 4XZ 0.00068 0.00707 -0.00076 0.00333 0.00340 154 4YZ 0.00226 0.00036 -0.00717 -0.00061 0.00410 155 13 C 1S 0.00519 0.00449 -0.00370 -0.00385 0.01311 156 2S -0.00902 -0.01317 0.00692 0.00531 -0.02268 157 2PX 0.00900 0.01474 -0.01711 -0.00024 0.06529 158 2PY -0.00924 0.01092 -0.01169 0.02808 -0.01719 159 2PZ -0.01011 -0.01766 0.01849 -0.00080 -0.04683 160 3S -0.02471 -0.01191 0.02744 0.02150 -0.06191 161 3PX 0.00652 0.00232 -0.02113 0.00157 0.03592 162 3PY -0.00783 0.02238 -0.00753 0.02812 -0.01390 163 3PZ -0.00543 0.00004 0.01412 0.00022 -0.02412 164 4XX 0.00016 0.00104 0.00096 0.00004 -0.00046 165 4YY 0.00028 -0.00171 -0.00189 0.00034 0.00085 166 4ZZ -0.00015 0.00005 0.00125 -0.00056 0.00166 167 4XY 0.00054 -0.00063 -0.00033 -0.00079 -0.00174 168 4XZ 0.00061 0.00073 -0.00126 0.00051 0.00293 169 4YZ -0.00069 -0.00022 -0.00093 0.00099 -0.00025 170 14 H 1S -0.00211 -0.03906 -0.00246 -0.01314 -0.01503 171 2S -0.00233 -0.03687 0.00133 -0.01423 -0.01376 172 15 H 1S -0.02505 0.00097 -0.03529 0.02660 -0.05395 173 2S -0.02557 0.00977 -0.07176 0.04541 -0.05132 174 16 H 1S 0.01853 0.00155 -0.03521 -0.00163 0.05321 175 2S 0.02553 -0.00348 -0.06912 -0.01168 0.05940 176 17 H 1S 0.00024 -0.00220 -0.00239 -0.00167 0.01612 177 2S 0.00004 0.00425 -0.00404 0.00327 0.02477 178 18 H 1S -0.02561 0.00302 0.04306 -0.02282 -0.06017 179 2S -0.02480 0.01688 0.08408 -0.04850 -0.06559 180 19 H 1S 0.11438 -0.10762 0.13138 0.20429 0.11162 181 2S 0.02614 -0.10357 0.11580 0.18744 0.05136 182 20 H 1S -0.00090 -0.01476 -0.00167 -0.00641 0.00977 183 2S -0.00318 -0.04093 -0.01069 -0.01041 0.01501 184 21 H 1S 0.00302 0.02317 0.00384 0.00498 0.00797 185 2S 0.00769 0.03344 0.00294 -0.00291 0.00758 186 22 H 1S 0.00195 0.00672 0.00025 -0.00058 0.02356 187 2S 0.00358 0.02593 0.00482 0.00548 0.02297 188 23 H 1S 0.01861 0.02815 0.01506 -0.01741 0.02092 189 2S 0.02683 0.07206 0.02253 -0.02838 0.02508 116 117 118 119 120 116 3PX 0.14685 117 3PY 0.02136 0.05806 118 3PZ 0.04328 0.01310 0.05815 119 4XX 0.00095 0.00047 0.00024 0.00073 120 4YY 0.00121 -0.00303 0.00086 0.00012 0.00115 121 4ZZ -0.00369 0.00273 -0.00117 0.00023 -0.00055 122 4XY -0.00039 0.00047 -0.00152 0.00013 0.00010 123 4XZ -0.00244 -0.00263 -0.00329 0.00011 0.00028 124 4YZ -0.00323 -0.00013 0.00261 0.00002 -0.00006 125 11 C 1S -0.00336 0.01369 0.00238 0.00227 -0.00698 126 2S 0.00531 -0.04243 -0.01063 -0.00499 0.01226 127 2PX 0.10963 -0.01076 0.02029 -0.00126 -0.00002 128 2PY -0.00901 -0.09233 0.02061 -0.00696 0.00598 129 2PZ 0.03492 -0.00472 0.04576 0.00064 -0.00110 130 3S 0.03449 -0.01715 0.00084 -0.00356 0.01149 131 3PX 0.07523 -0.00231 0.01979 -0.00082 -0.00057 132 3PY 0.00229 -0.01732 0.01294 -0.00164 0.00273 133 3PZ 0.01979 -0.01293 0.01828 0.00021 0.00085 134 4XX -0.00081 0.00164 0.00021 0.00030 -0.00045 135 4YY -0.00057 -0.00273 0.00085 -0.00045 -0.00015 136 4ZZ 0.00037 0.00483 0.00040 0.00033 -0.00011 137 4XY 0.00840 0.00184 0.00254 0.00007 0.00013 138 4XZ 0.00081 -0.00050 0.00078 0.00002 -0.00013 139 4YZ 0.00212 -0.00016 0.00298 0.00010 0.00007 140 12 C 1S -0.00079 -0.00504 0.00764 -0.00014 -0.00101 141 2S -0.00485 0.01555 -0.00396 0.00036 0.00208 142 2PX -0.02907 -0.01319 -0.01655 -0.00090 -0.00238 143 2PY 0.00006 0.04884 -0.00309 0.00028 0.00429 144 2PZ 0.00315 -0.01169 -0.04322 -0.00089 0.00262 145 3S -0.00548 0.01195 0.00647 0.00071 0.00178 146 3PX -0.02962 -0.02142 -0.02112 -0.00118 -0.00133 147 3PY -0.00540 0.00733 -0.00345 -0.00002 0.00120 148 3PZ -0.01332 -0.00760 -0.02029 -0.00014 -0.00025 149 4XX 0.00032 0.00178 0.00101 0.00010 -0.00014 150 4YY -0.00066 -0.00506 -0.00003 -0.00018 -0.00003 151 4ZZ 0.00169 0.00134 -0.00003 0.00002 0.00017 152 4XY 0.00147 0.00021 0.00093 0.00005 -0.00007 153 4XZ 0.00530 -0.00078 0.00191 -0.00005 -0.00008 154 4YZ 0.00031 -0.00249 -0.00173 -0.00019 0.00038 155 13 C 1S 0.00380 -0.00348 -0.00236 -0.00035 -0.00016 156 2S -0.00985 0.00517 0.00299 0.00054 0.00029 157 2PX 0.02458 -0.01161 -0.01823 -0.00036 0.00029 158 2PY 0.01252 -0.00779 0.01600 -0.00008 0.00184 159 2PZ -0.01385 0.02514 0.00412 0.00076 -0.00088 160 3S -0.01097 0.02381 0.01168 0.00171 0.00200 161 3PX 0.00870 -0.01073 -0.01061 -0.00035 0.00052 162 3PY 0.01970 0.00107 0.01567 0.00007 0.00223 163 3PZ -0.00261 0.01506 0.00319 0.00046 -0.00037 164 4XX 0.00163 0.00205 0.00065 0.00006 0.00001 165 4YY -0.00143 -0.00180 0.00018 0.00000 -0.00009 166 4ZZ -0.00045 -0.00058 -0.00151 -0.00007 0.00003 167 4XY -0.00133 0.00012 0.00093 -0.00001 0.00007 168 4XZ 0.00088 -0.00124 -0.00014 -0.00001 -0.00004 169 4YZ -0.00013 -0.00139 0.00026 0.00005 -0.00002 170 14 H 1S -0.03448 -0.00226 -0.00078 0.00050 0.00001 171 2S -0.02833 -0.00082 -0.00003 0.00001 0.00008 172 15 H 1S 0.00253 -0.00018 0.01405 -0.00033 0.00812 173 2S 0.00958 -0.00649 0.02119 0.00003 0.00887 174 16 H 1S -0.00062 -0.03275 0.00183 -0.00046 -0.00128 175 2S -0.00551 -0.04660 -0.00342 -0.00112 -0.00111 176 17 H 1S -0.00419 -0.01296 -0.00566 -0.00017 0.00009 177 2S 0.00014 -0.01710 -0.00732 -0.00039 -0.00010 178 18 H 1S -0.00164 0.01990 0.00235 0.00081 0.00186 179 2S 0.00208 0.03591 0.00208 0.00147 -0.00152 180 19 H 1S -0.03750 0.03857 0.06087 -0.00204 -0.00397 181 2S -0.03641 0.02571 0.04162 0.00088 -0.00347 182 20 H 1S -0.01278 -0.00786 -0.00834 -0.00030 -0.00033 183 2S -0.03175 -0.01640 -0.01832 -0.00041 -0.00052 184 21 H 1S 0.01782 0.01074 0.00166 0.00048 0.00024 185 2S 0.02039 0.01380 0.00012 0.00043 0.00047 186 22 H 1S 0.01369 0.00497 -0.00837 0.00027 -0.00023 187 2S 0.02956 0.00938 0.00073 0.00023 -0.00045 188 23 H 1S 0.01982 0.02578 -0.00545 -0.00086 0.00025 189 2S 0.04660 0.03336 -0.00235 -0.00103 0.00042 121 122 123 124 125 121 4ZZ 0.00110 122 4XY -0.00021 0.00077 123 4XZ -0.00017 0.00002 0.00070 124 4YZ 0.00015 -0.00032 -0.00039 0.00134 125 11 C 1S 0.00297 -0.00005 -0.00043 0.00025 2.05282 126 2S -0.00672 0.00010 0.00120 0.00026 -0.06255 127 2PX -0.00035 -0.01329 0.00055 0.00001 -0.00140 128 2PY -0.01109 0.00062 0.00204 0.00121 0.00097 129 2PZ -0.00034 0.00048 0.00042 -0.01310 -0.00131 130 3S -0.00851 0.00173 0.00212 -0.00434 -0.15830 131 3PX 0.00037 -0.00840 0.00081 -0.00212 0.00113 132 3PY -0.00483 0.00185 0.00050 -0.00017 0.00251 133 3PZ 0.00041 -0.00254 0.00078 -0.00298 -0.00983 134 4XX 0.00033 -0.00007 0.00002 -0.00010 -0.01240 135 4YY -0.00011 -0.00013 -0.00013 -0.00006 -0.01693 136 4ZZ 0.00033 0.00030 -0.00007 0.00003 -0.01781 137 4XY -0.00030 0.00034 -0.00017 -0.00044 -0.00134 138 4XZ -0.00007 0.00017 0.00000 0.00026 0.00350 139 4YZ -0.00003 -0.00044 -0.00026 0.00091 0.00175 140 12 C 1S -0.00001 0.00018 0.00027 -0.00211 0.01820 141 2S -0.00008 -0.00030 -0.00062 0.00444 -0.03388 142 2PX 0.00204 -0.00906 0.00203 -0.00466 0.01245 143 2PY -0.00059 0.00091 -0.00086 0.00633 -0.03916 144 2PZ 0.00258 -0.00719 -0.00004 0.00605 -0.06920 145 3S 0.00061 -0.00033 -0.00094 0.00699 -0.01204 146 3PX 0.00192 -0.00702 0.00233 -0.00235 -0.00123 147 3PY 0.00061 0.00063 -0.00008 0.00322 -0.01123 148 3PZ 0.00243 -0.00475 -0.00025 0.00246 -0.01450 149 4XX 0.00001 0.00025 -0.00002 -0.00016 0.00275 150 4YY -0.00025 0.00002 0.00012 -0.00015 0.00161 151 4ZZ 0.00009 -0.00023 0.00001 -0.00012 -0.00434 152 4XY -0.00001 -0.00017 -0.00005 -0.00015 0.00115 153 4XZ 0.00001 -0.00047 0.00007 -0.00009 0.00132 154 4YZ -0.00028 -0.00009 0.00005 0.00029 -0.00436 155 13 C 1S 0.00006 -0.00019 0.00011 0.00014 -0.00306 156 2S -0.00012 0.00042 -0.00015 -0.00067 0.00645 157 2PX -0.00036 0.00099 -0.00019 0.00117 -0.00664 158 2PY -0.00130 -0.00100 0.00036 0.00007 -0.00144 159 2PZ 0.00025 0.00074 -0.00048 -0.00095 0.01299 160 3S -0.00190 0.00316 -0.00127 -0.00103 0.00807 161 3PX -0.00053 0.00054 -0.00016 0.00135 -0.00507 162 3PY -0.00173 -0.00070 0.00043 0.00022 -0.00350 163 3PZ -0.00022 0.00025 -0.00037 -0.00098 0.00772 164 4XX -0.00005 0.00043 -0.00007 0.00011 0.00040 165 4YY 0.00003 -0.00006 0.00001 -0.00010 0.00066 166 4ZZ 0.00008 -0.00040 0.00004 0.00011 -0.00193 167 4XY -0.00016 -0.00004 0.00014 -0.00020 0.00036 168 4XZ 0.00002 0.00000 0.00002 -0.00009 0.00028 169 4YZ 0.00011 0.00006 -0.00013 0.00019 -0.00043 170 14 H 1S -0.00025 -0.00095 0.00152 -0.00018 -0.00129 171 2S 0.00050 -0.00208 0.00261 -0.00056 -0.00201 172 15 H 1S -0.00390 0.00110 0.00250 -0.00540 -0.00834 173 2S -0.00647 0.00127 0.00293 -0.00316 -0.01169 174 16 H 1S -0.00063 -0.00001 0.00045 -0.00187 0.01202 175 2S -0.00081 -0.00060 0.00118 -0.00241 0.01330 176 17 H 1S 0.00061 -0.00118 0.00007 0.00062 -0.00765 177 2S 0.00099 -0.00307 0.00015 0.00105 -0.01117 178 18 H 1S 0.00087 0.00413 0.00003 -0.00776 -0.06047 179 2S 0.00200 0.00449 -0.00047 -0.00806 -0.01307 180 19 H 1S 0.00567 -0.00595 -0.00814 0.01198 0.01228 181 2S 0.00600 -0.00552 -0.00607 0.01153 0.01412 182 20 H 1S 0.00053 -0.00141 0.00031 -0.00024 -0.00109 183 2S 0.00087 -0.00233 0.00077 0.00016 -0.00149 184 21 H 1S -0.00076 0.00114 -0.00097 0.00011 -0.00026 185 2S -0.00211 0.00285 -0.00166 -0.00013 -0.00046 186 22 H 1S 0.00005 0.00205 -0.00071 0.00073 0.00146 187 2S 0.00039 0.00214 -0.00074 0.00096 0.00149 188 23 H 1S -0.00164 0.00075 0.00061 -0.00052 -0.00054 189 2S -0.00286 0.00152 0.00015 -0.00176 -0.00112 126 127 128 129 130 126 2S 0.32755 127 2PX 0.00251 0.35513 128 2PY 0.00036 -0.00138 0.41443 129 2PZ -0.00543 -0.03124 0.00023 0.40213 130 3S 0.24228 0.00293 0.01318 0.04226 0.23665 131 3PX -0.00314 0.21934 -0.01074 0.03524 0.00655 132 3PY -0.01344 -0.02697 0.13648 -0.00084 0.00804 133 3PZ 0.03048 0.04206 -0.01217 0.12270 0.02201 134 4XX -0.01304 0.00071 -0.00285 0.00347 -0.00858 135 4YY -0.00310 0.00129 0.01322 0.00402 -0.00281 136 4ZZ -0.00165 -0.00664 -0.01343 -0.00165 0.00017 137 4XY 0.00254 -0.00125 -0.00158 0.00728 0.00508 138 4XZ -0.00742 -0.00287 0.00738 -0.00688 -0.00603 139 4YZ -0.00281 0.00873 0.00072 -0.01436 -0.00534 140 12 C 1S -0.03656 -0.01014 0.03661 0.07343 0.00947 141 2S 0.06338 0.01977 -0.07639 -0.14773 0.01599 142 2PX -0.02883 0.18257 0.00830 0.12410 -0.01393 143 2PY 0.07812 -0.00833 -0.05071 -0.15368 0.09104 144 2PZ 0.14401 0.15731 -0.15695 -0.18245 0.06286 145 3S 0.03990 0.00226 -0.05282 -0.16228 -0.02057 146 3PX 0.00106 0.13408 -0.00034 0.05746 -0.00534 147 3PY 0.02914 -0.01797 -0.00612 -0.06279 0.01666 148 3PZ 0.03845 0.08764 -0.07193 -0.04942 0.00406 149 4XX -0.00570 -0.00646 0.00277 0.00710 -0.00163 150 4YY -0.00337 -0.00018 0.01232 0.00173 -0.00546 151 4ZZ 0.00758 0.00511 -0.00900 0.00395 0.00805 152 4XY -0.00233 0.00460 -0.00024 0.00386 -0.00182 153 4XZ -0.00235 0.01200 0.00173 0.00221 -0.00124 154 4YZ 0.00871 0.00392 0.00304 -0.00980 0.00543 155 13 C 1S 0.00583 0.00800 -0.00177 -0.01007 0.00445 156 2S -0.01548 -0.01868 0.00611 0.02653 -0.01031 157 2PX 0.01795 -0.01460 -0.00155 -0.04033 -0.01307 158 2PY 0.00333 0.00706 0.00385 -0.00503 -0.01034 159 2PZ -0.03365 -0.02310 0.01221 0.03952 -0.02963 160 3S -0.01543 -0.07164 -0.00863 0.03256 0.01324 161 3PX 0.01253 -0.00727 0.01112 -0.03981 -0.00856 162 3PY 0.00782 0.01742 0.00437 -0.01673 0.00848 163 3PZ -0.01717 -0.00500 0.00145 0.02932 -0.00548 164 4XX -0.00111 -0.00870 0.00081 -0.00240 -0.00076 165 4YY -0.00161 -0.00031 0.00172 0.00373 -0.00258 166 4ZZ 0.00383 0.00968 -0.00409 -0.00456 0.00336 167 4XY -0.00095 0.00075 0.00158 0.00273 0.00144 168 4XZ -0.00057 -0.00042 0.00098 0.00335 -0.00060 169 4YZ 0.00131 -0.00132 -0.00071 -0.00276 0.00064 170 14 H 1S 0.00195 0.00671 -0.00025 -0.00058 0.02356 171 2S 0.00358 0.02592 -0.00482 0.00548 0.02298 172 15 H 1S 0.01854 0.00155 0.03521 -0.00165 0.05321 173 2S 0.02553 -0.00346 0.06911 -0.01171 0.05940 174 16 H 1S -0.02505 0.00097 0.03530 0.02658 -0.05395 175 2S -0.02557 0.00978 0.07178 0.04538 -0.05132 176 17 H 1S 0.01861 0.02815 -0.01507 -0.01741 0.02092 177 2S 0.02683 0.07205 -0.02256 -0.02837 0.02508 178 18 H 1S 0.11438 -0.10766 -0.13126 0.20434 0.11163 179 2S 0.02614 -0.10360 -0.11569 0.18749 0.05136 180 19 H 1S -0.02561 0.00301 -0.04307 -0.02280 -0.06018 181 2S -0.02480 0.01685 -0.08410 -0.04847 -0.06559 182 20 H 1S 0.00302 0.02316 -0.00384 0.00498 0.00797 183 2S 0.00769 0.03344 -0.00295 -0.00292 0.00757 184 21 H 1S -0.00090 -0.01477 0.00167 -0.00642 0.00977 185 2S -0.00318 -0.04093 0.01070 -0.01042 0.01500 186 22 H 1S -0.00211 -0.03906 0.00247 -0.01314 -0.01502 187 2S -0.00233 -0.03687 -0.00132 -0.01423 -0.01375 188 23 H 1S 0.00024 -0.00220 0.00239 -0.00167 0.01612 189 2S 0.00003 0.00424 0.00404 0.00327 0.02477 131 132 133 134 135 131 3PX 0.14684 132 3PY -0.02136 0.05806 133 3PZ 0.04328 -0.01311 0.05817 134 4XX 0.00095 -0.00047 0.00024 0.00073 135 4YY 0.00122 0.00303 0.00086 0.00012 0.00115 136 4ZZ -0.00369 -0.00273 -0.00117 0.00023 -0.00055 137 4XY 0.00039 0.00047 0.00152 -0.00013 -0.00010 138 4XZ -0.00244 0.00263 -0.00329 0.00011 0.00028 139 4YZ 0.00323 -0.00014 -0.00261 -0.00002 0.00007 140 12 C 1S 0.00716 0.00664 0.00572 0.00197 0.00121 141 2S -0.00751 -0.01373 -0.03328 -0.00391 -0.00332 142 2PX 0.12109 -0.00599 0.06020 0.00459 0.00045 143 2PY -0.02352 0.00954 -0.05156 -0.00269 -0.01327 144 2PZ 0.07213 -0.08829 -0.01035 -0.00489 -0.00352 145 3S -0.01951 -0.00713 -0.03123 -0.00338 -0.00244 146 3PX 0.08769 -0.01722 0.03951 0.00206 0.00142 147 3PY -0.01810 0.00191 -0.01565 -0.00127 -0.00390 148 3PZ 0.04370 -0.04173 0.00712 -0.00047 -0.00119 149 4XX -0.00327 0.00219 0.00056 0.00031 -0.00012 150 4YY -0.00019 0.00297 0.00071 -0.00004 0.00096 151 4ZZ 0.00416 -0.00397 0.00238 -0.00013 -0.00047 152 4XY 0.00308 0.00027 0.00168 0.00014 0.00005 153 4XZ 0.00835 -0.00080 0.00240 0.00008 0.00026 154 4YZ 0.00080 -0.00012 -0.00183 -0.00041 0.00008 155 13 C 1S 0.00641 -0.00523 -0.00358 -0.00080 0.00084 156 2S -0.01375 0.00969 0.00673 0.00130 -0.00166 157 2PX -0.02222 -0.01511 0.00046 -0.00054 0.00297 158 2PY 0.00645 0.00587 0.00698 -0.00089 0.00122 159 2PZ -0.01982 0.03845 0.01133 0.00258 -0.00318 160 3S -0.04951 0.02284 -0.00727 0.00150 -0.00463 161 3PX -0.01468 -0.00354 -0.00515 -0.00067 0.00173 162 3PY 0.01148 0.00722 0.00016 -0.00085 -0.00016 163 3PZ -0.00460 0.01771 0.00544 0.00143 -0.00177 164 4XX -0.00586 0.00178 -0.00163 -0.00001 -0.00013 165 4YY 0.00027 0.00013 0.00133 0.00005 0.00035 166 4ZZ 0.00567 -0.00314 -0.00042 -0.00011 -0.00012 167 4XY 0.00151 0.00105 -0.00007 0.00001 0.00008 168 4XZ 0.00016 -0.00100 0.00128 0.00005 0.00025 169 4YZ -0.00078 -0.00167 -0.00106 -0.00009 -0.00006 170 14 H 1S 0.01369 -0.00498 -0.00837 0.00027 -0.00023 171 2S 0.02955 -0.00938 0.00073 0.00023 -0.00044 172 15 H 1S -0.00061 0.03275 0.00182 -0.00046 -0.00128 173 2S -0.00550 0.04660 -0.00344 -0.00112 -0.00111 174 16 H 1S 0.00252 0.00018 0.01405 -0.00033 0.00812 175 2S 0.00958 0.00649 0.02118 0.00003 0.00887 176 17 H 1S 0.01981 -0.02578 -0.00544 -0.00086 0.00025 177 2S 0.04659 -0.03337 -0.00234 -0.00103 0.00042 178 18 H 1S -0.03751 -0.03853 0.06089 -0.00203 -0.00399 179 2S -0.03641 -0.02568 0.04163 0.00088 -0.00349 180 19 H 1S -0.00165 -0.01990 0.00236 0.00081 0.00187 181 2S 0.00206 -0.03591 0.00210 0.00146 -0.00151 182 20 H 1S 0.01781 -0.01075 0.00166 0.00048 0.00024 183 2S 0.02038 -0.01381 0.00013 0.00043 0.00047 184 21 H 1S -0.01278 0.00786 -0.00834 -0.00030 -0.00033 185 2S -0.03175 0.01640 -0.01833 -0.00041 -0.00052 186 22 H 1S -0.03448 0.00227 -0.00079 0.00050 0.00001 187 2S -0.02833 0.00083 -0.00004 0.00001 0.00008 188 23 H 1S -0.00418 0.01296 -0.00567 -0.00017 0.00009 189 2S 0.00014 0.01710 -0.00733 -0.00038 -0.00011 136 137 138 139 140 136 4ZZ 0.00110 137 4XY 0.00021 0.00077 138 4XZ -0.00017 -0.00002 0.00070 139 4YZ -0.00015 -0.00032 0.00039 0.00134 140 12 C 1S -0.00362 0.00128 0.00125 -0.00482 2.05494 141 2S 0.00683 -0.00250 -0.00243 0.00897 -0.06108 142 2PX -0.00424 -0.00553 -0.00985 -0.00406 0.00137 143 2PY 0.00905 0.00056 -0.00316 -0.00229 0.00186 144 2PZ -0.00331 -0.00434 -0.00243 0.00891 -0.00409 145 3S 0.00650 -0.00289 0.00011 0.01073 -0.19677 146 3PX -0.00442 -0.00490 -0.00561 -0.00132 0.00513 147 3PY 0.00289 -0.00013 0.00002 -0.00060 -0.00718 148 3PZ -0.00262 -0.00337 -0.00236 0.00332 0.00797 149 4XX 0.00007 0.00022 0.00014 -0.00052 -0.01164 150 4YY -0.00069 -0.00013 0.00045 0.00038 -0.01845 151 4ZZ 0.00016 0.00017 -0.00046 -0.00038 -0.01376 152 4XY -0.00003 0.00001 -0.00021 0.00005 -0.00144 153 4XZ -0.00040 0.00009 0.00017 0.00030 0.00268 154 4YZ -0.00031 -0.00014 0.00007 0.00039 -0.00106 155 13 C 1S -0.00123 0.00009 0.00097 0.00088 0.01244 156 2S 0.00202 -0.00010 -0.00212 -0.00188 -0.02396 157 2PX -0.00498 0.00083 0.00441 0.00293 0.04789 158 2PY -0.00142 0.00141 0.00173 0.00217 0.02373 159 2PZ 0.00490 -0.00066 -0.00494 -0.00269 -0.04594 160 3S 0.00426 0.00151 -0.00276 -0.00347 0.00574 161 3PX -0.00267 -0.00010 0.00257 0.00249 0.00940 162 3PY -0.00012 0.00119 0.00113 0.00223 0.00508 163 3PZ 0.00201 0.00006 -0.00265 -0.00177 -0.00844 164 4XX 0.00034 0.00024 0.00028 -0.00002 -0.00124 165 4YY -0.00027 -0.00006 0.00006 0.00004 0.00066 166 4ZZ -0.00016 -0.00026 -0.00023 0.00020 -0.00153 167 4XY 0.00007 -0.00006 -0.00010 -0.00004 -0.00307 168 4XZ -0.00033 0.00008 0.00020 -0.00006 0.00456 169 4YZ -0.00005 0.00005 0.00018 0.00002 0.00296 170 14 H 1S 0.00005 -0.00205 -0.00071 -0.00073 -0.00199 171 2S 0.00039 -0.00214 -0.00074 -0.00096 -0.00265 172 15 H 1S -0.00063 0.00001 0.00045 0.00187 -0.00248 173 2S -0.00081 0.00060 0.00118 0.00241 -0.00361 174 16 H 1S -0.00390 -0.00110 0.00251 0.00539 -0.05974 175 2S -0.00647 -0.00127 0.00294 0.00315 -0.01318 176 17 H 1S -0.00164 -0.00075 0.00061 0.00052 0.00836 177 2S -0.00286 -0.00152 0.00015 0.00176 0.01324 178 18 H 1S 0.00568 0.00595 -0.00815 -0.01197 0.01303 179 2S 0.00601 0.00552 -0.00608 -0.01152 0.01856 180 19 H 1S 0.00086 -0.00413 0.00003 0.00776 -0.00745 181 2S 0.00199 -0.00449 -0.00047 0.00807 -0.01207 182 20 H 1S -0.00076 -0.00114 -0.00097 -0.00011 0.00589 183 2S -0.00211 -0.00285 -0.00166 0.00013 0.00655 184 21 H 1S 0.00053 0.00141 0.00031 0.00024 -0.00232 185 2S 0.00087 0.00233 0.00077 -0.00015 -0.00405 186 22 H 1S -0.00025 0.00095 0.00152 0.00018 0.00784 187 2S 0.00050 0.00209 0.00261 0.00056 0.01198 188 23 H 1S 0.00061 0.00118 0.00007 -0.00062 -0.00412 189 2S 0.00099 0.00307 0.00015 -0.00105 -0.00540 141 142 143 144 145 141 2S 0.32601 142 2PX 0.00135 0.34893 143 2PY 0.00372 0.01260 0.41140 144 2PZ 0.00570 -0.03322 0.01965 0.39187 145 3S 0.28868 -0.04142 -0.00160 0.00463 0.29353 146 3PX -0.00814 0.20158 -0.02643 0.03980 -0.03134 147 3PY -0.00825 -0.02145 0.13272 0.01205 0.00441 148 3PZ -0.01693 0.04361 -0.00315 0.16553 -0.02127 149 4XX -0.01268 -0.00008 0.00550 -0.00825 -0.01007 150 4YY 0.00165 -0.00443 -0.02175 -0.00236 0.00408 151 4ZZ -0.00746 0.00383 0.00996 0.00778 -0.00795 152 4XY 0.00305 0.00712 -0.00233 -0.00297 0.00191 153 4XZ -0.00572 0.00067 -0.00585 0.00629 -0.00466 154 4YZ 0.00231 -0.00356 0.00097 0.01164 0.00247 155 13 C 1S -0.02357 -0.03606 -0.02996 0.04418 0.00108 156 2S 0.03949 0.07418 0.05498 -0.09019 0.01380 157 2PX -0.10347 -0.10575 -0.09318 0.15611 -0.06878 158 2PY -0.04945 -0.08839 -0.03180 0.07088 -0.03172 159 2PZ 0.09409 0.13908 0.08289 -0.13103 0.09342 160 3S 0.02216 0.05712 0.11776 -0.11986 -0.00960 161 3PX -0.03226 -0.05667 -0.04709 0.07741 -0.01392 162 3PY -0.00883 -0.04979 0.00334 0.03348 -0.00117 163 3PZ 0.03022 0.07260 0.04275 -0.05942 0.02438 164 4XX 0.00155 -0.00791 0.00281 -0.00507 0.00362 165 4YY -0.00219 -0.00160 -0.00987 0.00165 -0.00155 166 4ZZ 0.00226 0.00636 0.00274 0.00848 -0.00027 167 4XY 0.00569 0.00320 -0.00244 -0.00650 0.00384 168 4XZ -0.00898 -0.00379 -0.00623 0.00420 -0.00794 169 4YZ -0.00534 -0.00633 0.00255 0.00393 -0.00518 170 14 H 1S 0.00839 0.02437 0.00437 -0.00382 -0.00714 171 2S 0.00790 0.03233 0.01229 -0.00477 -0.00384 172 15 H 1S 0.00754 -0.00733 0.00905 -0.00837 0.00683 173 2S 0.01354 -0.02065 0.02463 -0.02720 0.01579 174 16 H 1S 0.11313 -0.03574 -0.26354 -0.01516 0.11157 175 2S 0.02654 -0.02587 -0.24291 0.00127 0.03261 176 17 H 1S -0.01923 -0.00781 -0.00215 0.03480 -0.03973 177 2S -0.02578 0.00588 -0.01063 0.08286 -0.04434 178 18 H 1S -0.02811 0.00993 -0.00383 -0.04387 -0.05137 179 2S -0.03297 0.02488 0.00034 -0.09601 -0.05570 180 19 H 1S 0.01733 0.00074 0.01537 0.03355 0.03976 181 2S 0.02472 0.00398 0.03066 0.06994 0.04600 182 20 H 1S -0.01362 0.02038 -0.00124 0.02039 -0.02749 183 2S -0.01226 0.04794 -0.01065 0.04126 -0.03277 184 21 H 1S 0.00538 -0.01954 0.00855 -0.01188 0.00796 185 2S 0.00722 -0.03567 0.01618 -0.03080 0.00730 186 22 H 1S -0.02317 -0.02370 -0.00466 0.01467 -0.01004 187 2S -0.02844 -0.06284 -0.00792 0.01759 -0.00442 188 23 H 1S 0.01082 0.00464 0.01089 -0.01587 0.01433 189 2S 0.01200 0.00029 0.02097 -0.02861 0.01286 146 147 148 149 150 146 3PX 0.13461 147 3PY -0.02086 0.05436 148 3PZ 0.05103 -0.00138 0.08685 149 4XX -0.00214 0.00208 -0.00292 0.00127 150 4YY -0.00071 -0.00642 -0.00124 -0.00040 0.00185 151 4ZZ 0.00300 0.00273 0.00382 0.00022 -0.00083 152 4XY 0.00336 -0.00167 0.00001 -0.00012 0.00016 153 4XZ 0.00247 -0.00207 0.00273 -0.00009 0.00034 154 4YZ -0.00016 0.00084 0.00367 -0.00033 0.00008 155 13 C 1S -0.00169 -0.00483 0.00524 -0.00217 0.00156 156 2S 0.01259 0.01501 -0.01806 0.00325 -0.00345 157 2PX -0.04387 -0.00850 0.05918 0.00835 0.00282 158 2PY -0.03955 -0.01130 0.02975 -0.00373 0.00944 159 2PZ 0.03898 0.01733 -0.04191 0.00581 -0.00290 160 3S -0.01347 0.02719 -0.03147 0.00542 -0.00725 161 3PX -0.02373 -0.00356 0.02816 0.00303 0.00228 162 3PY -0.02540 -0.00174 0.00868 -0.00205 0.00365 163 3PZ 0.02247 0.00470 -0.01696 0.00314 -0.00214 164 4XX -0.00668 0.00209 -0.00403 0.00072 -0.00025 165 4YY 0.00045 -0.00350 0.00122 -0.00030 0.00084 166 4ZZ 0.00567 0.00006 0.00431 -0.00057 -0.00041 167 4XY 0.00178 -0.00226 -0.00328 -0.00043 0.00024 168 4XZ -0.00103 -0.00120 0.00203 0.00031 0.00014 169 4YZ -0.00284 0.00179 0.00106 -0.00007 -0.00018 170 14 H 1S 0.02215 -0.00997 -0.01261 -0.00032 -0.00102 171 2S 0.02882 -0.00252 -0.01211 -0.00043 -0.00202 172 15 H 1S -0.00886 -0.00887 -0.00706 0.00003 0.00087 173 2S -0.02053 -0.00299 -0.01989 0.00000 0.00156 174 16 H 1S -0.00250 -0.08502 -0.01079 -0.00811 0.01662 175 2S 0.00815 -0.07297 0.00335 -0.00547 0.01575 176 17 H 1S 0.00861 0.00046 0.01725 -0.00315 -0.00269 177 2S 0.02829 -0.00503 0.03714 -0.00458 -0.00206 178 18 H 1S -0.00537 -0.00707 -0.01815 0.00273 -0.00556 179 2S -0.00628 -0.00968 -0.03605 0.00426 -0.00527 180 19 H 1S 0.00070 0.00619 0.02891 -0.00008 -0.00253 181 2S 0.00683 0.01435 0.04555 -0.00094 -0.00366 182 20 H 1S 0.02254 -0.01069 0.00692 0.00073 -0.00119 183 2S 0.04295 -0.01626 0.02356 -0.00068 -0.00045 184 21 H 1S -0.02139 -0.00248 -0.01045 0.00033 -0.00020 185 2S -0.03646 -0.00297 -0.02163 0.00129 -0.00042 186 22 H 1S -0.02695 0.01211 0.00691 0.00852 -0.00238 187 2S -0.04469 0.01397 -0.00201 0.00744 -0.00166 188 23 H 1S -0.00149 -0.00439 -0.00934 0.00148 -0.00152 189 2S -0.01140 -0.00184 -0.01853 0.00239 -0.00248 151 152 153 154 155 151 4ZZ 0.00134 152 4XY -0.00014 0.00038 153 4XZ 0.00007 0.00002 0.00090 154 4YZ 0.00006 -0.00024 0.00012 0.00071 155 13 C 1S -0.00144 -0.00238 0.00437 0.00280 2.05093 156 2S 0.00170 0.00462 -0.00809 -0.00538 -0.05356 157 2PX -0.00376 -0.00336 0.00314 0.00632 -0.00216 158 2PY -0.00316 0.00344 0.00565 -0.00256 0.00197 159 2PZ -0.00993 0.00553 -0.00346 -0.00441 0.00106 160 3S 0.00264 0.00421 -0.01030 -0.00641 -0.18822 161 3PX -0.00259 -0.00159 0.00109 0.00361 0.00085 162 3PY -0.00115 0.00156 0.00311 -0.00078 -0.00045 163 3PZ -0.00367 0.00259 -0.00118 -0.00221 0.00065 164 4XX -0.00050 -0.00023 -0.00024 0.00007 -0.01716 165 4YY -0.00035 0.00017 0.00032 -0.00012 -0.01550 166 4ZZ 0.00080 -0.00011 0.00005 0.00032 -0.01720 167 4XY -0.00003 0.00014 -0.00001 -0.00019 0.00095 168 4XZ 0.00018 -0.00017 0.00018 0.00010 -0.00087 169 4YZ 0.00051 -0.00025 -0.00001 0.00011 -0.00108 170 14 H 1S 0.00149 -0.00086 0.00039 0.00054 0.00849 171 2S 0.00252 -0.00114 0.00120 0.00035 0.01082 172 15 H 1S -0.00035 0.00061 0.00011 0.00036 -0.00735 173 2S -0.00131 0.00078 -0.00002 0.00045 -0.00920 174 16 H 1S -0.01016 0.00237 0.00185 0.00063 0.01192 175 2S -0.00812 0.00162 0.00344 0.00082 0.01495 176 17 H 1S 0.00875 -0.00196 -0.00197 0.00112 -0.05232 177 2S 0.00871 -0.00229 0.00142 0.00288 -0.00563 178 18 H 1S 0.00659 0.00010 -0.00402 -0.00406 -0.00724 179 2S 0.00408 0.00095 -0.00382 -0.00629 -0.00969 180 19 H 1S 0.00052 0.00010 0.00007 -0.00104 -0.00076 181 2S 0.00154 0.00001 0.00003 -0.00036 -0.00031 182 20 H 1S 0.00145 0.00043 0.00289 0.00033 0.00421 183 2S 0.00205 0.00066 0.00206 0.00100 0.00015 184 21 H 1S -0.00034 0.00021 -0.00086 0.00012 -0.00055 185 2S -0.00109 0.00013 -0.00197 0.00006 -0.00210 186 22 H 1S -0.00292 -0.00078 -0.00298 0.00156 -0.05287 187 2S -0.00322 -0.00206 -0.00037 0.00201 -0.00681 188 23 H 1S -0.00049 -0.00075 -0.00039 0.00062 0.00750 189 2S -0.00056 -0.00054 -0.00038 0.00067 0.00827 156 157 158 159 160 156 2S 0.30675 157 2PX 0.00247 0.39947 158 2PY -0.00050 -0.00273 0.38112 159 2PZ -0.00015 0.00826 0.00399 0.40014 160 3S 0.28345 -0.02738 0.00450 0.02951 0.31661 161 3PX 0.00408 0.18488 -0.00135 -0.00023 -0.01343 162 3PY -0.00297 -0.00883 0.17478 0.00087 0.00455 163 3PZ -0.00479 -0.00273 0.00166 0.17903 0.01442 164 4XX -0.00165 0.01424 -0.00838 0.01102 0.00061 165 4YY -0.00526 -0.00118 0.01525 0.00027 -0.00513 166 4ZZ -0.00155 -0.00942 -0.01006 -0.01439 -0.00144 167 4XY -0.00184 -0.01373 0.00048 -0.00100 -0.00145 168 4XZ 0.00221 0.01147 -0.00052 -0.00894 0.00055 169 4YZ 0.00202 -0.00121 -0.00054 -0.01458 0.00172 170 14 H 1S -0.02092 -0.02234 -0.02680 -0.00812 -0.03329 171 2S -0.02313 -0.03250 -0.05106 -0.01876 -0.03855 172 15 H 1S 0.01455 -0.00327 0.03619 0.00279 0.04866 173 2S 0.01851 -0.01492 0.05935 0.01378 0.05329 174 16 H 1S -0.02350 0.02590 0.03150 -0.02256 -0.07035 175 2S -0.02651 0.05280 0.05871 -0.04429 -0.07135 176 17 H 1S 0.10153 -0.05705 -0.09051 -0.24605 0.07881 177 2S 0.02059 -0.05733 -0.07751 -0.22656 -0.00345 178 18 H 1S 0.01592 -0.02366 -0.01141 0.02601 0.04112 179 2S 0.02215 -0.04595 -0.01666 0.05318 0.05161 180 19 H 1S 0.00122 -0.00236 0.00106 0.00145 0.00394 181 2S 0.00002 0.00180 0.00123 -0.00429 0.00087 182 20 H 1S -0.00921 0.01302 0.00258 0.00493 -0.02192 183 2S -0.00447 -0.00105 -0.00322 -0.01333 -0.01601 184 21 H 1S 0.00177 -0.00018 -0.00124 0.00333 0.00836 185 2S 0.00548 -0.00031 -0.00297 0.01128 0.02174 186 22 H 1S 0.10266 0.24470 -0.08048 0.06949 0.08698 187 2S 0.02188 0.21797 -0.06586 0.06408 0.00977 188 23 H 1S -0.01927 0.00769 -0.02962 0.02138 -0.02028 189 2S -0.01896 0.02008 -0.05419 0.03578 -0.01039 161 162 163 164 165 161 3PX 0.08894 162 3PY -0.00399 0.08741 163 3PZ -0.00470 0.00054 0.08364 164 4XX 0.00655 -0.00339 0.00441 0.00161 165 4YY -0.00060 0.00599 0.00025 -0.00038 0.00123 166 4ZZ -0.00412 -0.00421 -0.00603 -0.00066 -0.00029 167 4XY -0.00647 0.00089 -0.00022 -0.00053 0.00020 168 4XZ 0.00512 -0.00077 -0.00403 0.00012 -0.00003 169 4YZ -0.00046 -0.00035 -0.00672 -0.00036 -0.00016 170 14 H 1S -0.01771 -0.01206 -0.00086 -0.00159 0.00270 171 2S -0.02212 -0.01847 -0.00800 -0.00110 -0.00044 172 15 H 1S 0.00062 0.03681 0.00265 -0.00016 -0.00012 173 2S -0.00389 0.04917 0.00732 0.00001 0.00025 174 16 H 1S 0.02243 0.00897 -0.01992 -0.00107 0.00654 175 2S 0.03188 0.01735 -0.02753 -0.00228 0.00714 176 17 H 1S -0.02314 -0.04114 -0.11024 -0.00782 -0.00510 177 2S -0.02451 -0.03437 -0.09885 -0.00873 -0.00337 178 18 H 1S -0.02444 -0.01410 0.01729 0.00073 0.00006 179 2S -0.03545 -0.01671 0.03124 0.00122 -0.00009 180 19 H 1S -0.00101 0.00013 -0.00072 -0.00012 -0.00007 181 2S 0.00221 -0.00083 -0.00433 -0.00076 -0.00031 182 20 H 1S 0.00374 0.00556 0.01039 -0.00003 0.00008 183 2S -0.00226 -0.00098 0.00217 -0.00259 0.00051 184 21 H 1S 0.00247 -0.00016 0.00378 0.00117 -0.00054 185 2S 0.00375 -0.00074 0.00922 0.00199 -0.00065 186 22 H 1S 0.11388 -0.04155 0.02493 0.01312 -0.00578 187 2S 0.09998 -0.03170 0.02281 0.01314 -0.00444 188 23 H 1S 0.00206 -0.01690 0.01670 0.00168 0.00190 189 2S 0.00787 -0.02234 0.02287 0.00396 -0.00145 166 167 168 169 170 166 4ZZ 0.00156 167 4XY 0.00031 0.00089 168 4XZ -0.00001 -0.00040 0.00065 169 4YZ 0.00052 -0.00001 0.00032 0.00095 170 14 H 1S 0.00160 0.00756 -0.00078 0.00233 0.21519 171 2S 0.00324 0.00705 -0.00066 0.00265 0.17213 172 15 H 1S -0.00078 0.00162 -0.00031 -0.00123 -0.00866 173 2S -0.00199 0.00254 -0.00110 -0.00178 -0.00363 174 16 H 1S -0.00226 0.00353 0.00069 -0.00328 -0.00554 175 2S -0.00258 0.00143 0.00284 -0.00150 -0.01301 176 17 H 1S 0.01313 0.00170 0.00471 0.01047 0.01641 177 2S 0.01364 0.00232 0.00364 0.00946 0.03288 178 18 H 1S -0.00217 0.00056 0.00042 -0.00070 -0.00040 179 2S -0.00316 0.00134 -0.00063 -0.00166 0.00019 180 19 H 1S 0.00081 -0.00086 -0.00019 0.00072 0.00019 181 2S 0.00187 -0.00188 -0.00024 0.00174 -0.00468 182 20 H 1S 0.00030 -0.00049 0.00093 -0.00025 0.00274 183 2S 0.00254 0.00004 0.00077 0.00041 0.00830 184 21 H 1S -0.00040 0.00033 -0.00018 0.00017 0.00330 185 2S -0.00129 -0.00003 -0.00048 -0.00043 -0.00996 186 22 H 1S -0.00706 -0.00990 0.00625 -0.00220 -0.03097 187 2S -0.00742 -0.00889 0.00503 -0.00252 -0.03287 188 23 H 1S -0.00097 -0.00208 -0.00076 -0.00760 -0.02461 189 2S -0.00102 -0.00260 -0.00070 -0.00746 -0.05553 171 172 173 174 175 171 2S 0.15964 172 15 H 1S -0.00561 0.21689 173 2S -0.00187 0.17480 0.16313 174 16 H 1S -0.01239 0.00167 -0.00097 0.21689 175 2S -0.01781 -0.00097 -0.00327 0.17480 0.16312 176 17 H 1S 0.02854 -0.00710 -0.01833 -0.01313 -0.00818 177 2S 0.04383 -0.01348 -0.02634 -0.01112 -0.00323 178 18 H 1S 0.00029 -0.00954 -0.02017 -0.02322 -0.02780 179 2S -0.00060 -0.01804 -0.02680 -0.02695 -0.03281 180 19 H 1S 0.00012 -0.02322 -0.02780 -0.00954 -0.02017 181 2S -0.00455 -0.02695 -0.03281 -0.01804 -0.02680 182 20 H 1S 0.00043 -0.00200 -0.00900 -0.00756 -0.00513 183 2S 0.00474 -0.00474 -0.01453 -0.00284 0.00157 184 21 H 1S 0.00436 -0.00756 -0.00513 -0.00200 -0.00900 185 2S -0.01571 -0.00284 0.00157 -0.00474 -0.01453 186 22 H 1S -0.03287 -0.00553 -0.01301 -0.00866 -0.00363 187 2S -0.03048 -0.01238 -0.01780 -0.00560 -0.00186 188 23 H 1S -0.05110 -0.01313 -0.00817 -0.00710 -0.01833 189 2S -0.06291 -0.01111 -0.00323 -0.01348 -0.02633 176 177 178 179 180 176 17 H 1S 0.21677 177 2S 0.17930 0.17240 178 18 H 1S -0.00920 -0.02202 0.21724 179 2S -0.02129 -0.03595 0.17508 0.16428 180 19 H 1S 0.00337 0.00687 -0.02200 -0.02492 0.21724 181 2S 0.00973 0.01666 -0.02492 -0.03127 0.17508 182 20 H 1S -0.00266 0.01259 -0.00203 -0.00328 0.00126 183 2S 0.01601 0.03128 -0.00887 -0.01223 0.00406 184 21 H 1S -0.00222 -0.00346 0.00126 0.00342 -0.00203 185 2S -0.00825 -0.01427 0.00406 0.00957 -0.00887 186 22 H 1S -0.02461 -0.05553 0.00019 -0.00468 -0.00040 187 2S -0.05110 -0.06291 0.00012 -0.00455 0.00029 188 23 H 1S -0.02801 -0.03300 0.00337 0.00973 -0.00920 189 2S -0.03300 -0.03950 0.00687 0.01666 -0.02202 181 182 183 184 185 181 2S 0.16428 182 20 H 1S 0.00342 0.21513 183 2S 0.00958 0.15898 0.14254 184 21 H 1S -0.00328 -0.00991 -0.00501 0.21513 185 2S -0.01223 -0.00501 -0.00013 0.15898 0.14255 186 22 H 1S 0.00018 0.00330 -0.00996 0.00274 0.00831 187 2S -0.00060 0.00437 -0.01571 0.00043 0.00475 188 23 H 1S -0.02129 -0.00222 -0.00825 -0.00266 0.01601 189 2S -0.03595 -0.00346 -0.01426 0.01260 0.03129 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.17213 0.15964 188 23 H 1S 0.01642 0.02854 0.21677 189 2S 0.03289 0.04384 0.17930 0.17241 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04988 2 2S -0.01438 0.34507 3 2PX 0.00000 0.00000 0.38986 4 2PY 0.00000 0.00000 0.00000 0.29479 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46078 6 3S -0.02752 0.21128 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07399 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09176 10 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00017 -0.00050 -0.00005 -0.00019 18 2PX 0.00000 -0.00052 -0.00057 -0.00033 -0.00046 19 2PY 0.00000 -0.00020 -0.00023 -0.00001 -0.00005 20 2PZ 0.00000 0.00001 -0.00040 -0.00024 0.00001 21 3S 0.00007 -0.00077 -0.00350 0.00049 -0.00159 22 3PX 0.00024 -0.00343 -0.00246 -0.00178 -0.00220 23 3PY 0.00007 -0.00115 -0.00025 -0.00087 0.00017 24 3PZ -0.00002 0.00097 -0.00079 -0.00083 0.00003 25 4XX 0.00000 0.00004 0.00014 0.00003 0.00005 26 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 27 4ZZ 0.00000 0.00001 0.00003 0.00001 0.00001 28 4XY 0.00000 0.00002 0.00007 0.00000 0.00002 29 4XZ 0.00000 0.00001 0.00008 -0.00001 0.00002 30 4YZ 0.00000 0.00002 0.00005 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00017 -0.00050 -0.00005 -0.00019 33 2PX 0.00000 -0.00052 -0.00057 -0.00033 -0.00046 34 2PY 0.00000 -0.00020 -0.00023 -0.00001 -0.00005 35 2PZ 0.00000 0.00001 -0.00040 -0.00024 0.00001 36 3S 0.00007 -0.00077 -0.00350 0.00049 -0.00159 37 3PX 0.00024 -0.00343 -0.00246 -0.00178 -0.00220 38 3PY 0.00007 -0.00115 -0.00025 -0.00087 0.00017 39 3PZ -0.00002 0.00097 -0.00079 -0.00083 0.00003 40 4XX 0.00000 0.00004 0.00014 0.00003 0.00005 41 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 42 4ZZ 0.00000 0.00001 0.00003 0.00001 0.00001 43 4XY 0.00000 0.00002 0.00007 0.00000 0.00002 44 4XZ 0.00000 0.00001 0.00008 -0.00001 0.00002 45 4YZ 0.00000 0.00002 0.00005 0.00000 0.00001 46 4 H 1S -0.00180 0.03145 0.06339 0.00000 0.03576 47 2S -0.00075 0.01102 0.03857 0.00000 0.02497 48 5 H 1S -0.00195 0.03454 0.00454 0.00000 0.09807 49 2S -0.00120 0.01835 0.00139 0.00000 0.05857 50 6 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 51 2S -0.00001 0.00026 0.00431 0.00845 0.00060 52 2PX -0.00009 0.00486 0.00281 0.01808 0.00094 53 2PY -0.00022 0.01278 0.01957 0.02363 0.00263 54 2PZ -0.00001 0.00044 0.00091 0.00240 -0.00034 55 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 56 3PX -0.00067 0.00715 -0.00184 0.01887 0.00034 57 3PY -0.00307 0.03008 0.02631 0.01948 0.00328 58 3PZ -0.00002 -0.00003 0.00031 0.00195 -0.00369 59 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 60 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 61 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 62 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 63 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 64 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00065 65 7 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 66 2S -0.00001 0.00026 0.00431 0.00844 0.00060 67 2PX -0.00009 0.00486 0.00281 0.01807 0.00094 68 2PY -0.00022 0.01278 0.01956 0.02363 0.00263 69 2PZ -0.00001 0.00044 0.00091 0.00239 -0.00034 70 3S 0.00079 -0.01391 0.00530 0.00749 0.00095 71 3PX -0.00067 0.00715 -0.00184 0.01888 0.00034 72 3PY -0.00307 0.03007 0.02631 0.01948 0.00328 73 3PZ -0.00002 -0.00003 0.00031 0.00195 -0.00369 74 4XX -0.00001 0.00016 -0.00040 -0.00013 0.00004 75 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 76 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 77 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 78 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 79 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00065 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00001 0.00001 0.00000 101 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 116 3PX 0.00000 -0.00007 -0.00005 0.00001 -0.00001 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 131 3PX 0.00000 -0.00007 -0.00005 0.00001 -0.00001 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00001 0.00001 0.00000 146 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 147 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00019 0.00031 0.00014 0.00020 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00019 0.00031 0.00014 0.00020 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23164 7 3PX 0.00000 0.05548 8 3PY 0.00000 0.00000 0.02778 9 3PZ 0.00000 0.00000 0.00000 0.06560 10 4XX -0.00001 0.00000 0.00000 0.00000 0.00243 11 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 12 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00010 0.00029 0.00003 0.00009 0.00000 17 2S -0.00108 -0.00351 -0.00050 -0.00101 0.00003 18 2PX -0.00375 0.00031 -0.00201 -0.00139 0.00016 19 2PY -0.00142 -0.00101 -0.00009 -0.00016 -0.00002 20 2PZ -0.00004 -0.00346 -0.00105 0.00004 0.00008 21 3S 0.00114 -0.00871 0.00058 -0.00128 -0.00025 22 3PX -0.00719 0.00157 -0.00176 -0.00325 0.00049 23 3PY -0.00271 0.00029 0.00005 -0.00026 0.00008 24 3PZ 0.00295 -0.00415 -0.00046 -0.00045 0.00008 25 4XX 0.00005 0.00006 -0.00002 0.00043 -0.00001 26 4YY -0.00010 -0.00021 0.00003 -0.00006 0.00000 27 4ZZ 0.00006 0.00050 -0.00001 -0.00011 0.00001 28 4XY 0.00006 0.00013 -0.00008 0.00001 0.00001 29 4XZ -0.00004 0.00005 -0.00009 0.00000 0.00002 30 4YZ 0.00007 0.00004 -0.00004 0.00000 0.00000 31 3 C 1S 0.00010 0.00029 0.00003 0.00009 0.00000 32 2S -0.00108 -0.00351 -0.00050 -0.00101 0.00003 33 2PX -0.00375 0.00031 -0.00201 -0.00139 0.00016 34 2PY -0.00142 -0.00101 -0.00009 -0.00016 -0.00002 35 2PZ -0.00004 -0.00346 -0.00105 0.00004 0.00008 36 3S 0.00114 -0.00872 0.00058 -0.00128 -0.00025 37 3PX -0.00718 0.00157 -0.00176 -0.00325 0.00049 38 3PY -0.00271 0.00029 0.00005 -0.00026 0.00008 39 3PZ 0.00296 -0.00415 -0.00046 -0.00045 0.00008 40 4XX 0.00005 0.00006 -0.00002 0.00043 -0.00001 41 4YY -0.00010 -0.00021 0.00003 -0.00006 0.00000 42 4ZZ 0.00006 0.00050 -0.00001 -0.00011 0.00001 43 4XY 0.00006 0.00013 -0.00008 0.00001 0.00001 44 4XZ -0.00004 0.00005 -0.00009 0.00000 0.00002 45 4YZ 0.00007 0.00004 -0.00004 0.00000 0.00000 46 4 H 1S 0.04237 0.02808 0.00000 0.01376 0.00399 47 2S 0.02202 0.01752 0.00000 0.00992 0.00633 48 5 H 1S 0.03951 0.00467 0.00000 0.04425 -0.00138 49 2S 0.02205 0.00354 0.00000 0.03578 -0.00403 50 6 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 51 2S -0.01635 -0.00140 0.00079 -0.00043 -0.00014 52 2PX 0.00313 -0.00042 0.00863 0.00129 -0.00045 53 2PY 0.01024 0.00692 0.00069 0.00104 0.00103 54 2PZ 0.00013 0.00126 0.00080 0.00483 0.00029 55 3S -0.06101 -0.00428 -0.00381 -0.00150 -0.00103 56 3PX 0.00328 -0.00003 0.01217 0.00206 -0.00174 57 3PY 0.02318 0.01059 -0.00008 0.00147 0.00219 58 3PZ -0.00068 0.00205 0.00063 0.01140 0.00082 59 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 60 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 61 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 62 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 63 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 64 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 65 7 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 66 2S -0.01635 -0.00140 0.00079 -0.00043 -0.00014 67 2PX 0.00313 -0.00042 0.00863 0.00129 -0.00045 68 2PY 0.01024 0.00692 0.00069 0.00104 0.00103 69 2PZ 0.00013 0.00126 0.00080 0.00483 0.00029 70 3S -0.06101 -0.00428 -0.00381 -0.00150 -0.00103 71 3PX 0.00328 -0.00003 0.01218 0.00206 -0.00174 72 3PY 0.02319 0.01059 -0.00008 0.00147 0.00220 73 3PZ -0.00068 0.00205 0.00063 0.01140 0.00082 74 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 75 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 76 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 77 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 78 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 79 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 0.00002 0.00000 0.00000 0.00000 86 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00000 0.00000 97 2PX 0.00002 0.00001 0.00005 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00004 0.00000 0.00003 0.00000 0.00000 101 3PX 0.00019 0.00011 0.00052 -0.00001 -0.00001 102 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 103 3PZ 0.00001 0.00000 0.00001 0.00005 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX -0.00002 0.00023 0.00003 -0.00002 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 115 3S 0.00002 0.00002 0.00003 0.00003 0.00000 116 3PX -0.00040 0.00174 0.00024 0.00002 0.00001 117 3PY -0.00002 0.00003 -0.00004 0.00002 0.00000 118 3PZ -0.00009 0.00031 0.00005 0.00000 0.00001 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX -0.00002 0.00023 0.00003 -0.00002 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 130 3S 0.00002 0.00002 0.00003 0.00003 0.00000 131 3PX -0.00040 0.00174 0.00024 0.00002 0.00001 132 3PY -0.00002 0.00003 -0.00004 0.00002 0.00000 133 3PZ -0.00009 0.00031 0.00005 0.00000 0.00001 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2PX 0.00002 0.00001 0.00005 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00004 0.00000 0.00003 0.00000 0.00000 146 3PX 0.00019 0.00011 0.00052 -0.00001 -0.00001 147 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 148 3PZ 0.00001 0.00000 0.00001 0.00005 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00001 0.00002 0.00000 0.00000 0.00000 161 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S -0.00001 -0.00002 -0.00003 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 -0.00002 -0.00003 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 179 2S -0.00001 0.00008 0.00005 -0.00001 0.00000 180 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 181 2S -0.00001 0.00008 0.00005 -0.00001 0.00000 182 20 H 1S 0.00014 0.00027 0.00014 -0.00003 0.00000 183 2S 0.00130 0.00224 0.00069 -0.00005 0.00003 184 21 H 1S 0.00014 0.00027 0.00014 -0.00003 0.00000 185 2S 0.00130 0.00224 0.00069 -0.00005 0.00003 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00355 12 4ZZ -0.00054 0.00259 13 4XY 0.00000 0.00000 0.00351 14 4XZ 0.00000 0.00000 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00002 0.00001 0.00002 0.00000 18 2PX -0.00007 0.00010 0.00001 0.00013 0.00006 19 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 20 2PZ -0.00003 0.00001 0.00002 0.00003 0.00000 21 3S -0.00017 0.00033 0.00002 0.00006 0.00002 22 3PX -0.00061 0.00059 -0.00015 0.00008 0.00010 23 3PY 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 24 3PZ -0.00019 0.00004 -0.00007 0.00001 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00002 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00002 0.00001 0.00002 0.00000 33 2PX -0.00007 0.00010 0.00001 0.00013 0.00006 34 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 35 2PZ -0.00003 0.00001 0.00002 0.00003 0.00000 36 3S -0.00017 0.00033 0.00002 0.00006 0.00002 37 3PX -0.00061 0.00059 -0.00015 0.00008 0.00010 38 3PY 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 39 3PZ -0.00019 0.00004 -0.00007 0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00002 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 47 2S -0.00355 -0.00222 0.00000 0.00132 0.00000 48 5 H 1S -0.00137 0.00798 0.00000 0.00139 0.00000 49 2S -0.00220 0.00713 0.00000 0.00042 0.00000 50 6 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 51 2S 0.00203 -0.00023 0.00192 0.00007 0.00020 52 2PX 0.00293 -0.00012 0.00030 0.00014 0.00065 53 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 54 2PZ 0.00022 0.00016 0.00062 0.00060 0.00100 55 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 56 3PX 0.00421 -0.00015 0.00001 -0.00003 0.00045 57 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 58 3PZ 0.00016 -0.00027 0.00038 0.00127 0.00210 59 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 60 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 61 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 62 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 63 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 64 4YZ 0.00002 0.00001 0.00001 0.00007 0.00011 65 7 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 66 2S 0.00203 -0.00023 0.00192 0.00007 0.00020 67 2PX 0.00293 -0.00012 0.00030 0.00014 0.00065 68 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 69 2PZ 0.00022 0.00016 0.00062 0.00060 0.00100 70 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 71 3PX 0.00421 -0.00015 0.00001 -0.00003 0.00045 72 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 73 3PZ 0.00016 -0.00027 0.00038 0.00127 0.00210 74 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 75 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 76 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 77 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 78 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 79 4YZ 0.00002 0.00001 0.00001 0.00007 0.00011 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00001 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.01388 0.33257 18 2PX 0.00000 0.00000 0.35373 19 2PY 0.00000 0.00000 0.00000 0.42804 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37249 21 3S -0.03169 0.22153 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10359 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06762 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08659 25 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 26 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 27 4ZZ -0.00119 -0.00395 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00066 0.00000 -0.00298 0.00000 32 2S -0.00066 0.01406 0.00000 0.04390 0.00000 33 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 34 2PY -0.00298 0.04390 0.00000 0.10305 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01345 36 3S 0.00022 0.00850 0.00000 0.03420 0.00000 37 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 38 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 40 4XX 0.00000 -0.00058 0.00000 -0.00161 0.00000 41 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 42 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 43 4XY 0.00000 0.00000 0.00216 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00018 0.00049 0.00002 0.00017 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 52 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 53 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 54 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 55 3S -0.00001 -0.00011 -0.00115 0.00120 -0.00084 56 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 57 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 58 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 59 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 60 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 61 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 62 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 64 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 65 7 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 66 2S -0.00002 0.00123 0.00793 0.00179 0.00540 67 2PX -0.00023 0.01163 0.01475 0.00636 0.01937 68 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 69 2PZ -0.00013 0.00564 0.02017 0.00360 0.00309 70 3S 0.00037 -0.00406 0.00778 -0.00266 0.00959 71 3PX -0.00205 0.02126 0.00871 0.00721 0.01956 72 3PY -0.00079 0.00710 0.00656 -0.00457 0.00651 73 3PZ -0.00126 0.01051 0.02146 0.00438 -0.00174 74 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 75 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 76 4ZZ -0.00002 0.00024 0.00135 0.00049 -0.00045 77 4XY -0.00007 0.00081 0.00074 0.00022 0.00104 78 4XZ -0.00016 0.00149 0.00068 0.00040 0.00008 79 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 82 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00002 -0.00057 -0.00076 -0.00002 -0.00003 86 3PX 0.00005 -0.00086 -0.00006 -0.00002 -0.00005 87 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 88 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 89 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 97 2PX 0.00000 0.00020 0.00187 0.00023 0.00122 98 2PY 0.00000 0.00001 0.00027 -0.00001 0.00012 99 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 100 3S 0.00005 -0.00009 -0.00022 -0.00008 0.00158 101 3PX 0.00000 0.00035 0.00671 0.00093 0.00586 102 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 103 3PZ -0.00008 0.00091 0.00442 0.00082 0.00060 104 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 105 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 108 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 109 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 112 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 115 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 116 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 117 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 118 3PZ 0.00002 -0.00062 -0.00030 0.00000 -0.00068 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 130 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 131 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 132 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 133 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 146 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00043 147 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 148 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 -0.00005 -0.00069 0.00006 -0.00003 161 3PX 0.00000 0.00001 -0.00016 -0.00001 0.00000 162 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 163 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00002 0.00011 0.00000 0.00001 172 15 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 173 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00001 0.00000 0.00004 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00001 0.00003 0.00000 0.00005 182 20 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 183 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 184 21 H 1S -0.00228 0.03690 0.00793 0.03846 0.05133 185 2S -0.00156 0.01878 0.00288 0.02289 0.03191 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 21 22 23 24 25 21 3S 0.29971 22 3PX 0.00000 0.12477 23 3PY 0.00000 0.00000 0.05432 24 3PZ 0.00000 0.00000 0.00000 0.08170 25 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 26 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 32 2S 0.00850 0.00000 0.01059 0.00000 -0.00058 33 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 34 2PY 0.03420 0.00000 0.01765 0.00000 -0.00161 35 2PZ 0.00000 0.00000 0.00000 0.02000 0.00000 36 3S -0.02066 0.00000 -0.00416 0.00000 -0.00086 37 3PX 0.00000 0.03517 0.00000 0.00000 0.00000 38 3PY -0.00416 0.00000 0.00160 0.00000 -0.00173 39 3PZ 0.00000 0.00000 0.00000 0.02758 0.00000 40 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 41 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 42 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 43 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 46 4 H 1S -0.00005 0.00032 0.00004 0.00001 0.00000 47 2S -0.00222 0.00603 0.00084 -0.00068 -0.00023 48 5 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 49 2S 0.00178 0.00191 -0.00023 0.00034 0.00004 50 6 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 51 2S 0.00200 0.00009 0.00147 0.00034 0.00000 52 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 53 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 54 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 55 3S 0.01262 -0.00127 0.00962 -0.00038 -0.00004 56 3PX -0.00357 -0.00142 0.00009 -0.00098 -0.00006 57 3PY -0.01641 0.00199 -0.01059 0.00302 -0.00001 58 3PZ 0.00197 -0.00483 -0.00484 -0.00247 0.00005 59 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 60 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 61 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 62 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 64 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 65 7 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 66 2S -0.02021 -0.00428 0.00287 -0.00588 0.00111 67 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 68 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 69 2PZ 0.00684 0.00777 0.00155 -0.00120 0.00394 70 3S -0.06296 -0.01157 0.00244 -0.01076 0.00123 71 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 72 3PY 0.00839 -0.00311 0.01104 0.00115 0.00111 73 3PZ 0.01610 0.00886 0.00298 -0.00697 0.00637 74 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 75 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 76 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 77 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 78 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 79 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 80 8 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 81 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 82 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 83 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 84 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 85 3S -0.00286 -0.00325 -0.00007 -0.00021 0.00002 86 3PX -0.00331 0.00013 -0.00011 -0.00021 0.00011 87 3PY 0.00009 0.00014 -0.00044 0.00000 0.00000 88 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 89 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 90 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 91 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00014 0.00009 0.00000 0.00002 0.00000 96 2S -0.00004 -0.00126 -0.00033 0.00072 0.00003 97 2PX 0.00261 0.00616 0.00210 0.00580 0.00008 98 2PY 0.00094 0.00128 0.00017 0.00057 0.00002 99 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 100 3S 0.00281 -0.00116 -0.00007 0.00366 0.00050 101 3PX 0.00466 0.00922 0.00428 0.01035 0.00053 102 3PY 0.00185 0.00120 -0.00005 0.00121 0.00019 103 3PZ 0.00256 0.00993 0.00215 -0.00078 0.00046 104 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 105 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 106 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 107 4XY 0.00002 0.00004 0.00000 0.00004 0.00000 108 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 109 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 110 10 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 111 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 112 2PX -0.00034 -0.00035 0.00000 -0.00045 0.00000 113 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 114 2PZ 0.00017 -0.00157 -0.00001 0.00009 0.00000 115 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 116 3PX -0.00225 -0.00125 0.00000 -0.00273 0.00004 117 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 118 3PZ -0.00167 -0.00234 -0.00001 -0.00122 -0.00005 119 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 120 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 121 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 122 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 123 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00015 0.00000 -0.00010 -0.00018 0.00000 127 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 128 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 129 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 130 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 131 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00001 132 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 133 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 134 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 135 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 140 12 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 141 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 142 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 143 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 144 2PZ 0.00006 -0.00034 0.00025 0.00002 0.00000 145 3S -0.00063 0.00011 -0.00066 -0.00048 0.00001 146 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 147 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 148 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 149 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 150 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 151 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 152 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 153 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 154 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 156 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 157 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 158 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 159 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 160 3S -0.00107 -0.00499 0.00095 -0.00021 -0.00001 161 3PX -0.00023 -0.00060 -0.00019 -0.00001 0.00002 162 3PY -0.00032 0.00038 -0.00007 -0.00001 0.00000 163 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 164 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 165 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 167 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 171 2S 0.00046 0.00124 0.00011 0.00012 0.00000 172 15 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 173 2S -0.00291 -0.00301 0.00034 -0.00089 -0.00003 174 16 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 175 2S 0.00040 0.00007 0.00037 0.00002 0.00000 176 17 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 177 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 179 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 180 19 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 181 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 182 20 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 183 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 184 21 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 185 2S 0.03020 -0.00079 0.00771 0.02378 -0.00261 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00004 0.00029 0.00001 0.00002 0.00000 188 23 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 189 2S -0.00210 -0.00172 -0.00057 0.00049 -0.00004 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00012 0.00177 28 4XY 0.00000 0.00000 0.00157 29 4XZ 0.00000 0.00000 0.00000 0.00159 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 31 3 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 32 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 34 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 36 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 38 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 40 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 53 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 54 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 55 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 56 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 57 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 58 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 65 7 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 66 2S -0.00019 0.00021 0.00087 0.00166 0.00057 67 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 68 2PY 0.00017 0.00032 0.00028 0.00124 0.00016 69 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 70 3S -0.00005 0.00061 0.00101 0.00119 0.00077 71 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 72 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 73 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 74 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 75 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 76 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 77 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 78 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 79 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00001 0.00000 0.00001 0.00000 86 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00001 0.00003 0.00001 97 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 98 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 99 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 100 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 101 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 102 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 103 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 3S 0.00000 0.00007 0.00000 0.00000 0.00000 116 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 117 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 118 3PZ -0.00002 0.00014 0.00000 0.00008 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 131 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 132 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 133 3PZ -0.00001 0.00005 0.00000 -0.00001 -0.00001 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00001 0.00000 0.00000 0.00000 0.00001 146 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 147 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 148 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 161 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 183 2S -0.00032 0.00033 0.00001 0.00001 0.00022 184 21 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 185 2S -0.00056 0.00337 0.00014 0.00008 0.00064 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00000 0.00002 0.00000 31 32 33 34 35 31 3 C 1S 2.05261 32 2S -0.01388 0.33257 33 2PX 0.00000 0.00000 0.35372 34 2PY 0.00000 0.00000 0.00000 0.42804 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37248 36 3S -0.03169 0.22154 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10358 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08662 40 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 41 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 42 4ZZ -0.00119 -0.00395 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00018 0.00049 0.00002 0.00017 50 6 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 51 2S -0.00002 0.00123 0.00793 0.00179 0.00540 52 2PX -0.00023 0.01163 0.01476 0.00636 0.01937 53 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 54 2PZ -0.00013 0.00563 0.02017 0.00360 0.00309 55 3S 0.00037 -0.00405 0.00778 -0.00265 0.00959 56 3PX -0.00205 0.02126 0.00872 0.00721 0.01956 57 3PY -0.00079 0.00710 0.00656 -0.00457 0.00651 58 3PZ -0.00126 0.01050 0.02146 0.00438 -0.00174 59 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 60 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 61 4ZZ -0.00002 0.00024 0.00135 0.00049 -0.00045 62 4XY -0.00007 0.00081 0.00074 0.00022 0.00104 63 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 64 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 67 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 68 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 69 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 70 3S -0.00001 -0.00011 -0.00115 0.00120 -0.00084 71 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 72 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 73 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 74 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 75 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 76 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 77 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 -0.00005 -0.00069 0.00006 -0.00003 86 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 87 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 88 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 101 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00043 102 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 103 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 115 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 116 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 117 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 118 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 127 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 130 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 131 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 132 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 133 3PZ 0.00002 -0.00062 -0.00030 0.00000 -0.00068 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 142 2PX 0.00000 0.00020 0.00187 0.00023 0.00122 143 2PY 0.00000 0.00001 0.00027 -0.00001 0.00012 144 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 145 3S 0.00005 -0.00009 -0.00023 -0.00008 0.00158 146 3PX 0.00000 0.00035 0.00670 0.00092 0.00586 147 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 148 3PZ -0.00008 0.00091 0.00442 0.00082 0.00060 149 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 150 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 153 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 154 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 157 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00002 -0.00057 -0.00076 -0.00002 -0.00003 161 3PX 0.00005 -0.00086 -0.00005 -0.00002 -0.00005 162 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 163 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 164 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00001 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00001 0.00000 0.00004 0.00000 174 16 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 175 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 176 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 177 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00001 0.00003 0.00000 0.00005 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S -0.00228 0.03690 0.00794 0.03848 0.05131 183 2S -0.00156 0.01878 0.00288 0.02290 0.03190 184 21 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 185 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00011 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 36 37 38 39 40 36 3S 0.29974 37 3PX 0.00000 0.12476 38 3PY 0.00000 0.00000 0.05431 39 3PZ 0.00000 0.00000 0.00000 0.08174 40 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 41 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00005 0.00032 0.00004 0.00001 0.00000 47 2S -0.00222 0.00603 0.00084 -0.00068 -0.00023 48 5 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 49 2S 0.00178 0.00191 -0.00023 0.00034 0.00004 50 6 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 51 2S -0.02020 -0.00428 0.00287 -0.00588 0.00111 52 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 53 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 54 2PZ 0.00684 0.00776 0.00155 -0.00120 0.00394 55 3S -0.06294 -0.01157 0.00244 -0.01075 0.00123 56 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 57 3PY 0.00839 -0.00311 0.01104 0.00115 0.00111 58 3PZ 0.01610 0.00886 0.00298 -0.00697 0.00637 59 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 60 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 61 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 62 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 63 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 64 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 65 7 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 66 2S 0.00200 0.00009 0.00147 0.00034 0.00000 67 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 68 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 69 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 70 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 71 3PX -0.00357 -0.00142 0.00009 -0.00098 -0.00006 72 3PY -0.01641 0.00199 -0.01059 0.00303 -0.00001 73 3PZ 0.00197 -0.00483 -0.00484 -0.00248 0.00005 74 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 75 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 76 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 77 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 79 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 80 8 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 81 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 82 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 83 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 84 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 85 3S -0.00107 -0.00500 0.00095 -0.00021 -0.00001 86 3PX -0.00024 -0.00060 -0.00019 -0.00001 0.00002 87 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 88 3PZ 0.00008 0.00015 -0.00002 -0.00026 0.00000 89 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 90 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 92 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 96 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 97 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 98 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 99 2PZ 0.00006 -0.00034 0.00025 0.00002 0.00000 100 3S -0.00063 0.00011 -0.00066 -0.00047 0.00001 101 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 102 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 103 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 104 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 105 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 106 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 107 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 108 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 109 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00015 0.00000 -0.00010 -0.00018 0.00000 112 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 113 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 114 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 115 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 116 3PX -0.00156 -0.00149 0.00181 -0.00467 -0.00001 117 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 118 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 119 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 124 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 125 11 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 126 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 127 2PX -0.00033 -0.00035 0.00000 -0.00045 0.00000 128 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 129 2PZ 0.00017 -0.00157 -0.00001 0.00009 0.00000 130 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 131 3PX -0.00225 -0.00125 0.00000 -0.00274 0.00004 132 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 133 3PZ -0.00167 -0.00234 -0.00001 -0.00122 -0.00005 134 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 135 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 136 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 137 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 138 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00014 0.00009 0.00000 0.00002 0.00000 141 2S -0.00004 -0.00126 -0.00033 0.00072 0.00003 142 2PX 0.00261 0.00616 0.00210 0.00580 0.00008 143 2PY 0.00094 0.00128 0.00017 0.00057 0.00002 144 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 145 3S 0.00280 -0.00116 -0.00008 0.00366 0.00050 146 3PX 0.00466 0.00921 0.00428 0.01035 0.00053 147 3PY 0.00185 0.00120 -0.00005 0.00121 0.00019 148 3PZ 0.00257 0.00994 0.00215 -0.00078 0.00046 149 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 150 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 151 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 152 4XY 0.00002 0.00004 0.00000 0.00004 0.00000 153 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 154 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 155 13 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 156 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 157 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 158 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 159 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 160 3S -0.00286 -0.00325 -0.00007 -0.00021 0.00002 161 3PX -0.00331 0.00013 -0.00011 -0.00021 0.00011 162 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 163 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 164 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 165 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 166 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00004 0.00029 0.00001 0.00002 0.00000 172 15 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 173 2S 0.00040 0.00007 0.00037 0.00002 0.00000 174 16 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 175 2S -0.00291 -0.00301 0.00034 -0.00089 -0.00003 176 17 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 177 2S -0.00210 -0.00172 -0.00058 0.00049 -0.00004 178 18 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 179 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 181 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 182 20 H 1S 0.05109 0.00330 0.01136 0.02348 -0.00138 183 2S 0.03019 -0.00080 0.00772 0.02377 -0.00261 184 21 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 185 2S -0.01601 -0.00044 -0.00968 0.00022 0.00021 186 22 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 187 2S 0.00046 0.00124 0.00011 0.00012 0.00000 188 23 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 189 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00012 0.00177 43 4XY 0.00000 0.00000 0.00157 44 4XZ 0.00000 0.00000 0.00000 0.00159 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 50 6 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 51 2S -0.00019 0.00021 0.00087 0.00166 0.00057 52 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 53 2PY 0.00017 0.00032 0.00028 0.00123 0.00016 54 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 55 3S -0.00005 0.00061 0.00101 0.00119 0.00077 56 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 57 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 58 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 59 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 60 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 61 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 62 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 63 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 64 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 68 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 69 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 70 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 71 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 72 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 73 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 86 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00001 0.00000 0.00000 0.00000 0.00001 101 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 102 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 103 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 116 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 117 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 118 3PZ -0.00001 0.00005 0.00000 -0.00001 -0.00001 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 130 3S 0.00000 0.00007 0.00000 0.00000 0.00000 131 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 132 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 133 3PZ -0.00002 0.00014 0.00000 0.00008 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00001 0.00003 0.00001 142 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 143 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 144 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 145 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 146 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 147 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 148 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00001 0.00000 0.00001 0.00000 161 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00002 0.00000 0.00002 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00041 0.00209 0.00064 0.00044 0.00359 183 2S -0.00056 0.00337 0.00014 0.00008 0.00064 184 21 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 185 2S -0.00032 0.00033 0.00001 0.00001 0.00022 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22402 47 2S 0.12519 0.21160 48 5 H 1S -0.00070 -0.01251 0.22383 49 2S -0.01129 -0.04310 0.11186 0.15540 50 6 O 1S 0.00000 0.00001 0.00000 0.00008 2.07561 51 2S -0.00004 -0.00042 -0.00006 -0.00110 -0.04155 52 2PX -0.00022 -0.00591 0.00000 0.00071 0.00000 53 2PY -0.00003 -0.00110 -0.00004 -0.00113 0.00000 54 2PZ -0.00004 -0.00126 -0.00019 -0.00457 0.00000 55 3S -0.00132 0.00072 -0.00220 -0.00661 -0.04121 56 3PX -0.00548 -0.02469 0.00066 0.00500 0.00000 57 3PY -0.00051 -0.00359 -0.00045 -0.00346 0.00000 58 3PZ -0.00095 -0.00546 -0.00419 -0.01724 0.00000 59 4XX 0.00008 0.00050 0.00001 -0.00005 -0.00054 60 4YY 0.00000 -0.00032 0.00000 -0.00021 -0.00042 61 4ZZ -0.00001 -0.00031 0.00005 0.00068 -0.00043 62 4XY 0.00002 -0.00016 0.00001 0.00002 0.00000 63 4XZ 0.00001 0.00003 0.00006 0.00016 0.00000 64 4YZ 0.00000 -0.00002 0.00003 -0.00005 0.00000 65 7 O 1S 0.00000 0.00001 0.00000 0.00008 0.00000 66 2S -0.00004 -0.00042 -0.00006 -0.00110 0.00000 67 2PX -0.00022 -0.00591 0.00000 0.00071 0.00000 68 2PY -0.00003 -0.00110 -0.00004 -0.00113 0.00000 69 2PZ -0.00004 -0.00126 -0.00019 -0.00456 0.00000 70 3S -0.00132 0.00072 -0.00220 -0.00661 -0.00001 71 3PX -0.00548 -0.02469 0.00066 0.00500 0.00000 72 3PY -0.00051 -0.00359 -0.00045 -0.00347 0.00003 73 3PZ -0.00095 -0.00545 -0.00419 -0.01723 0.00000 74 4XX 0.00008 0.00050 0.00001 -0.00005 0.00000 75 4YY 0.00000 -0.00032 0.00000 -0.00021 0.00000 76 4ZZ -0.00001 -0.00031 0.00005 0.00068 0.00000 77 4XY 0.00002 -0.00016 0.00001 0.00002 0.00000 78 4XZ 0.00001 0.00003 0.00006 0.00016 0.00000 79 4YZ 0.00000 -0.00002 0.00003 -0.00005 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 -0.00003 0.00000 0.00009 0.00000 101 3PX 0.00000 -0.00004 0.00000 0.00008 0.00000 102 3PY 0.00000 -0.00002 0.00000 0.00007 0.00000 103 3PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00001 -0.00001 -0.00022 0.00000 116 3PX 0.00000 0.00011 -0.00002 0.00020 0.00000 117 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 3PZ 0.00000 0.00004 0.00000 -0.00002 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00001 -0.00001 -0.00022 0.00000 131 3PX 0.00000 0.00011 -0.00002 0.00020 0.00000 132 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 3PZ 0.00000 0.00004 0.00000 -0.00002 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 -0.00003 0.00000 0.00009 0.00000 146 3PX 0.00000 -0.00004 0.00000 0.00008 0.00001 147 3PY 0.00000 -0.00002 0.00000 0.00007 0.00000 148 3PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 179 2S 0.00000 0.00000 0.00000 0.00008 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 181 2S 0.00000 0.00000 0.00000 0.00008 0.00000 182 20 H 1S 0.00000 0.00002 0.00000 -0.00001 0.00000 183 2S 0.00002 0.00069 -0.00001 -0.00030 0.00013 184 21 H 1S 0.00000 0.00002 0.00000 -0.00001 0.00000 185 2S 0.00002 0.00069 -0.00001 -0.00030 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.50274 52 2PX 0.00000 0.61885 53 2PY 0.00000 0.00000 0.66751 54 2PZ 0.00000 0.00000 0.00000 0.74394 55 3S 0.45391 0.00000 0.00000 0.00000 0.76071 56 3PX 0.00000 0.18658 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.24770 0.00000 59 4XX -0.00043 0.00000 0.00000 0.00000 -0.00047 60 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 61 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00034 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00120 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00034 0.00000 -0.00120 0.00000 0.00559 71 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 72 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00581 73 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00001 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 101 3PX 0.00001 0.00001 0.00001 0.00000 0.00012 102 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00004 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00001 0.00001 0.00001 -0.00001 0.00005 116 3PX 0.00001 0.00006 0.00000 0.00007 -0.00003 117 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 118 3PZ 0.00001 0.00003 0.00001 0.00001 0.00006 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 127 2PX 0.00000 0.00000 0.00000 0.00000 -0.00015 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 130 3S -0.00004 0.00012 0.00000 0.00015 -0.00009 131 3PX -0.00009 -0.00009 -0.00003 0.00008 -0.00141 132 3PY 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 133 3PZ -0.00004 0.00012 -0.00001 0.00015 -0.00037 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 142 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00041 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00003 -0.00041 -0.00001 -0.00010 -0.00081 146 3PX -0.00020 -0.00133 0.00003 -0.00016 -0.00262 147 3PY 0.00002 -0.00007 -0.00003 -0.00002 0.00001 148 3PZ -0.00005 -0.00013 0.00000 0.00014 -0.00035 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00003 161 3PX 0.00000 -0.00001 0.00000 0.00000 0.00013 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00004 0.00000 0.00004 0.00000 0.00036 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00000 0.00000 0.00005 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00003 0.00019 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S -0.00005 -0.00002 -0.00001 -0.00014 -0.00231 183 2S -0.00188 -0.00014 -0.00015 -0.00395 -0.01050 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 185 2S 0.00002 0.00009 0.00014 -0.00001 -0.00003 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.23548 57 3PY 0.00000 0.27450 58 3PZ 0.00000 0.00000 0.33568 59 4XX 0.00000 0.00000 0.00000 0.00074 60 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 61 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 67 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 69 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 70 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 71 3PX 0.00197 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 73 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 74 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 76 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 77 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00007 0.00001 -0.00001 0.00000 0.00000 86 3PX 0.00002 0.00002 0.00000 0.00000 0.00000 87 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 88 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00007 -0.00004 0.00000 0.00000 0.00000 101 3PX 0.00007 0.00013 0.00001 0.00000 0.00000 102 3PY -0.00023 0.00002 -0.00002 0.00000 0.00000 103 3PZ 0.00000 0.00002 0.00001 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00003 -0.00001 0.00003 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 115 3S 0.00010 0.00009 -0.00006 0.00000 0.00000 116 3PX 0.00072 -0.00021 0.00090 -0.00002 0.00000 117 3PY 0.00007 -0.00002 0.00005 -0.00001 0.00000 118 3PZ 0.00039 0.00002 0.00010 -0.00001 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00007 0.00000 -0.00004 0.00000 0.00000 127 2PX -0.00015 -0.00004 -0.00005 0.00000 0.00000 128 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 2PZ -0.00006 -0.00001 0.00002 0.00000 0.00000 130 3S 0.00108 0.00004 0.00114 0.00001 0.00000 131 3PX 0.00001 -0.00038 0.00081 0.00001 -0.00003 132 3PY -0.00010 -0.00009 -0.00014 0.00000 0.00000 133 3PZ 0.00099 -0.00013 0.00064 0.00001 -0.00001 134 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ -0.00002 0.00000 -0.00001 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00021 0.00000 -0.00002 0.00000 0.00000 142 2PX -0.00135 0.00001 -0.00019 0.00001 0.00000 143 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 144 2PZ -0.00006 0.00000 0.00006 0.00000 0.00000 145 3S -0.00356 -0.00006 -0.00072 0.00001 0.00002 146 3PX -0.00697 0.00021 -0.00104 0.00023 -0.00004 147 3PY -0.00044 -0.00023 -0.00009 0.00000 0.00000 148 3PZ -0.00072 -0.00002 0.00126 0.00002 0.00000 149 4XX 0.00005 0.00000 0.00001 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00014 -0.00002 -0.00003 0.00000 0.00000 161 3PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 162 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00006 0.00000 0.00005 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S -0.00001 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 0.00025 0.00003 -0.00001 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00014 0.00000 -0.00006 0.00000 0.00000 178 18 H 1S -0.00001 0.00000 -0.00002 0.00000 0.00000 179 2S 0.00014 0.00000 0.00013 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00014 -0.00014 -0.00334 0.00002 0.00000 183 2S 0.00252 -0.00045 -0.01532 0.00006 0.00015 184 21 H 1S 0.00002 0.00003 0.00001 0.00000 0.00000 185 2S 0.00085 0.00113 -0.00016 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00115 62 4XY 0.00000 0.00154 63 4XZ 0.00000 0.00000 0.00055 64 4YZ 0.00000 0.00000 0.00000 0.00156 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 71 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 72 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.00001 0.00000 0.00000 0.00000 0.00000 131 3PX 0.00003 0.00000 0.00004 0.00000 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00002 0.00000 0.00000 0.00000 0.00000 146 3PX -0.00002 0.00001 0.00002 0.00000 0.00000 147 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00005 0.00001 0.00005 0.00001 0.00000 183 2S 0.00026 0.00002 0.00006 0.00004 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00013 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.50274 67 2PX 0.00000 0.61886 68 2PY 0.00000 0.00000 0.66752 69 2PZ 0.00000 0.00000 0.00000 0.74391 70 3S 0.45392 0.00000 0.00000 0.00000 0.76073 71 3PX 0.00000 0.18658 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21363 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.24769 0.00000 74 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 75 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 76 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00756 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00003 86 3PX 0.00000 -0.00001 0.00000 0.00000 0.00013 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 97 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00041 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00003 -0.00041 -0.00001 -0.00010 -0.00081 101 3PX -0.00020 -0.00134 0.00003 -0.00016 -0.00262 102 3PY 0.00002 -0.00007 -0.00003 -0.00002 0.00001 103 3PZ -0.00005 -0.00013 0.00000 0.00014 -0.00035 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 112 2PX 0.00000 0.00000 0.00000 0.00000 -0.00015 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 115 3S -0.00004 0.00012 0.00000 0.00015 -0.00009 116 3PX -0.00008 -0.00009 -0.00003 0.00008 -0.00141 117 3PY 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 118 3PZ -0.00004 0.00012 -0.00001 0.00015 -0.00037 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00001 0.00001 0.00001 -0.00001 0.00005 131 3PX 0.00001 0.00006 0.00000 0.00007 -0.00003 132 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 133 3PZ 0.00001 0.00003 0.00001 0.00001 0.00006 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 146 3PX 0.00001 0.00001 0.00001 0.00000 0.00012 147 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00004 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00001 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 173 2S 0.00004 0.00000 0.00004 0.00000 0.00036 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00003 0.00019 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00002 0.00009 0.00014 -0.00001 -0.00002 184 21 H 1S -0.00005 -0.00002 -0.00001 -0.00014 -0.00231 185 2S -0.00188 -0.00014 -0.00015 -0.00395 -0.01050 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00005 71 72 73 74 75 71 3PX 0.23550 72 3PY 0.00000 0.27452 73 3PZ 0.00000 0.00000 0.33564 74 4XX 0.00000 0.00000 0.00000 0.00074 75 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 76 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00014 -0.00002 -0.00003 0.00000 0.00000 86 3PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 87 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00006 0.00000 0.00005 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00021 0.00000 -0.00002 0.00000 0.00000 97 2PX -0.00135 0.00001 -0.00019 0.00001 0.00000 98 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 99 2PZ -0.00006 0.00000 0.00006 0.00000 0.00000 100 3S -0.00356 -0.00006 -0.00072 0.00001 0.00002 101 3PX -0.00697 0.00021 -0.00104 0.00023 -0.00004 102 3PY -0.00044 -0.00023 -0.00009 0.00000 0.00000 103 3PZ -0.00072 -0.00002 0.00126 0.00002 0.00000 104 4XX 0.00005 0.00000 0.00001 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00007 0.00000 -0.00004 0.00000 0.00000 112 2PX -0.00015 -0.00004 -0.00005 0.00000 0.00000 113 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 114 2PZ -0.00006 -0.00001 0.00002 0.00000 0.00000 115 3S 0.00108 0.00004 0.00114 0.00001 0.00000 116 3PX 0.00001 -0.00038 0.00081 0.00001 -0.00003 117 3PY -0.00010 -0.00009 -0.00014 0.00000 0.00000 118 3PZ 0.00099 -0.00013 0.00064 0.00001 -0.00001 119 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ -0.00002 0.00000 -0.00001 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00003 -0.00001 0.00003 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 130 3S 0.00010 0.00009 -0.00006 0.00000 0.00000 131 3PX 0.00072 -0.00021 0.00090 -0.00002 0.00000 132 3PY 0.00007 -0.00002 0.00005 -0.00001 0.00000 133 3PZ 0.00039 0.00002 0.00010 -0.00001 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S -0.00007 -0.00004 0.00000 0.00000 0.00000 146 3PX 0.00007 0.00013 0.00001 0.00000 0.00000 147 3PY -0.00023 0.00002 -0.00002 0.00000 0.00000 148 3PZ 0.00000 0.00002 0.00001 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00007 0.00001 -0.00001 0.00000 0.00000 161 3PX 0.00002 0.00002 0.00000 0.00000 0.00000 162 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 163 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S -0.00002 0.00000 0.00000 0.00000 0.00000 172 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 173 2S 0.00001 0.00025 0.00003 -0.00001 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 180 19 H 1S -0.00001 0.00000 -0.00002 0.00000 0.00000 181 2S 0.00014 0.00000 0.00013 0.00000 0.00000 182 20 H 1S 0.00002 0.00003 0.00001 0.00000 0.00000 183 2S 0.00085 0.00113 -0.00016 0.00000 0.00002 184 21 H 1S 0.00014 -0.00014 -0.00334 0.00002 0.00000 185 2S 0.00252 -0.00045 -0.01532 0.00006 0.00015 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00014 0.00000 -0.00006 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00115 77 4XY 0.00000 0.00154 78 4XZ 0.00000 0.00000 0.00055 79 4YZ 0.00000 0.00000 0.00000 0.00156 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 2.05093 81 2S 0.00000 0.00000 0.00000 0.00000 -0.01173 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 -0.03468 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00136 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00123 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00136 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00020 97 2PX 0.00000 0.00000 0.00000 0.00000 -0.00048 98 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 100 3S 0.00002 0.00000 0.00000 0.00000 0.00005 101 3PX -0.00002 0.00001 0.00002 0.00000 -0.00012 102 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00021 103 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00038 104 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 106 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 107 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 108 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00001 0.00000 0.00000 0.00000 0.00002 116 3PX 0.00003 0.00000 0.00004 0.00000 0.00006 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00001 0.00000 0.00005 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00000 0.00000 0.00002 131 3PX 0.00001 0.00001 0.00000 0.00000 0.00001 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00105 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00033 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 -0.00140 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 -0.00011 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 171 2S 0.00000 0.00000 0.00000 0.00000 -0.00062 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00017 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00010 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00005 0.00001 0.00005 0.00001 0.00000 185 2S 0.00026 0.00002 0.00006 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00014 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00165 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00051 81 82 83 84 85 81 2S 0.30675 82 2PX 0.00000 0.39947 83 2PY 0.00000 0.00000 0.38111 84 2PZ 0.00000 0.00000 0.00000 0.40015 85 3S 0.23024 0.00000 0.00000 0.00000 0.31662 86 3PX 0.00000 0.10533 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.09958 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.10200 0.00000 89 4XX -0.00117 0.00000 0.00000 0.00000 0.00038 90 4YY -0.00374 0.00000 0.00000 0.00000 -0.00323 91 4ZZ -0.00110 0.00000 0.00000 0.00000 -0.00091 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00020 -0.00064 -0.00019 -0.00062 0.00028 96 2S 0.00515 0.01323 0.00380 0.01221 0.00640 97 2PX 0.00948 0.00743 0.00742 0.01971 0.00839 98 2PY 0.00422 0.00782 -0.00061 0.00706 0.01040 99 2PZ 0.01171 0.02213 0.00604 0.00977 0.01788 100 3S 0.00398 0.01011 0.00280 0.01394 -0.00481 101 3PX 0.00414 -0.00083 0.00414 0.00690 -0.00514 102 3PY 0.00297 0.00089 -0.00148 0.00184 0.00622 103 3PZ 0.00604 0.01048 0.00316 -0.00057 0.01217 104 4XX 0.00042 -0.00061 0.00035 0.00093 0.00131 105 4YY -0.00028 -0.00027 -0.00006 -0.00028 -0.00156 106 4ZZ 0.00022 0.00060 0.00031 -0.00077 0.00064 107 4XY 0.00037 0.00020 0.00004 0.00058 0.00018 108 4XZ 0.00108 0.00032 0.00059 0.00036 0.00073 109 4YZ 0.00043 0.00066 0.00003 0.00028 0.00027 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 111 2S -0.00004 -0.00006 0.00000 -0.00018 -0.00071 112 2PX -0.00006 0.00004 0.00000 -0.00015 -0.00205 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 114 2PZ -0.00014 -0.00026 0.00000 -0.00039 -0.00159 115 3S -0.00047 0.00037 -0.00002 -0.00145 0.00196 116 3PX -0.00094 0.00032 0.00002 -0.00148 -0.00721 117 3PY -0.00004 -0.00004 0.00017 -0.00016 -0.00019 118 3PZ -0.00079 0.00003 -0.00003 -0.00113 0.00182 119 4XX 0.00000 0.00000 0.00000 0.00001 0.00005 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00012 121 4ZZ 0.00001 0.00003 0.00000 0.00004 0.00023 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00001 0.00002 0.00000 0.00004 0.00007 124 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 126 2S 0.00000 0.00000 0.00000 -0.00001 -0.00042 127 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00012 128 2PY 0.00000 -0.00001 0.00001 -0.00002 -0.00033 129 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00038 130 3S -0.00038 -0.00067 -0.00021 -0.00082 -0.00472 131 3PX -0.00025 -0.00013 0.00023 -0.00037 -0.00083 132 3PY -0.00015 -0.00021 0.00009 -0.00079 -0.00209 133 3PZ -0.00013 -0.00049 -0.00050 -0.00015 -0.00151 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 136 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 137 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 139 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 141 2S -0.00002 -0.00002 -0.00011 -0.00002 -0.00053 142 2PX -0.00002 -0.00001 -0.00011 -0.00002 0.00050 143 2PY -0.00008 -0.00002 -0.00027 -0.00003 -0.00351 144 2PZ -0.00002 -0.00002 -0.00006 -0.00001 -0.00080 145 3S -0.00029 0.00030 -0.00115 -0.00023 -0.00131 146 3PX -0.00019 0.00004 -0.00077 -0.00017 0.00307 147 3PY -0.00092 0.00112 -0.00109 0.00066 -0.00620 148 3PZ -0.00047 -0.00065 -0.00094 0.00002 -0.00390 149 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00008 150 4YY 0.00001 0.00000 0.00005 0.00000 0.00027 151 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00006 152 4XY 0.00000 0.00000 0.00003 0.00000 0.00004 153 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00002 0.00000 0.00003 155 13 C 1S -0.00013 0.00000 -0.00105 0.00000 0.00033 156 2S 0.00357 0.00000 0.02295 0.00000 0.00284 157 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 158 2PY 0.02295 0.00000 0.07743 0.00000 0.02725 159 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 160 3S 0.00284 0.00000 0.02725 0.00000 -0.01130 161 3PX 0.00000 -0.00173 0.00000 0.00000 0.00000 162 3PY 0.02012 0.00000 0.03429 0.00000 0.01588 163 3PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 164 4XX -0.00023 0.00000 -0.00059 0.00000 -0.00138 165 4YY 0.00253 0.00000 0.00253 0.00000 0.00379 166 4ZZ -0.00022 0.00000 -0.00062 0.00000 -0.00065 167 4XY 0.00000 0.00109 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00109 0.00000 170 14 H 1S 0.02754 0.08145 0.00962 0.00593 0.03249 171 2S 0.01033 0.05296 0.00575 0.00399 0.00685 172 15 H 1S -0.00012 -0.00015 -0.00028 -0.00011 -0.00433 173 2S -0.00247 -0.00265 -0.00439 -0.00188 -0.01674 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 175 2S 0.00006 0.00002 0.00028 0.00002 0.00133 176 17 H 1S -0.00011 -0.00001 -0.00033 -0.00012 -0.00129 177 2S -0.00181 -0.00019 -0.00489 -0.00166 -0.00249 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 181 2S 0.00008 0.00013 0.00001 0.00027 0.00142 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 183 2S 0.00002 0.00000 -0.00001 -0.00002 0.00065 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00035 185 2S -0.00012 0.00003 0.00002 0.00017 -0.00165 186 22 H 1S -0.00013 -0.00014 -0.00033 -0.00001 -0.00222 187 2S -0.00231 -0.00158 -0.00474 -0.00023 -0.00949 188 23 H 1S 0.02726 0.00379 0.01177 0.08206 0.02945 189 2S 0.00973 0.00278 0.00735 0.05512 -0.00242 86 87 88 89 90 86 3PX 0.08894 87 3PY 0.00000 0.08741 88 3PZ 0.00000 0.00000 0.08364 89 4XX 0.00000 0.00000 0.00000 0.00161 90 4YY 0.00000 0.00000 0.00000 -0.00013 0.00123 91 4ZZ 0.00000 0.00000 0.00000 -0.00022 -0.00010 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00067 -0.00022 -0.00061 -0.00001 0.00000 96 2S 0.01062 0.00175 0.01011 0.00020 -0.00018 97 2PX -0.00107 0.00522 0.01285 -0.00058 -0.00015 98 2PY 0.00493 0.00043 0.00455 0.00027 -0.00006 99 2PZ 0.01370 0.00356 -0.00081 0.00081 -0.00016 100 3S 0.00530 0.00027 0.00943 0.00087 -0.00033 101 3PX -0.00502 0.00442 0.00660 -0.00132 0.00012 102 3PY 0.00062 -0.00070 0.00083 0.00038 -0.00035 103 3PZ 0.00828 0.00153 -0.00343 0.00124 -0.00033 104 4XX -0.00060 0.00037 0.00097 0.00005 -0.00003 105 4YY -0.00062 -0.00036 -0.00059 -0.00002 0.00002 106 4ZZ 0.00079 0.00021 -0.00074 -0.00009 -0.00003 107 4XY 0.00000 0.00009 0.00014 -0.00001 0.00000 108 4XZ 0.00000 0.00017 0.00000 0.00003 -0.00004 109 4YZ 0.00019 0.00005 0.00000 -0.00001 0.00000 110 10 C 1S 0.00004 0.00000 0.00012 0.00000 0.00000 111 2S -0.00086 0.00003 -0.00201 0.00000 0.00000 112 2PX 0.00011 0.00004 -0.00037 -0.00001 0.00000 113 2PY 0.00003 0.00013 -0.00001 0.00000 0.00000 114 2PZ -0.00298 0.00007 -0.00291 0.00001 0.00000 115 3S 0.00125 0.00007 -0.00137 -0.00003 -0.00007 116 3PX -0.00007 0.00009 -0.00113 -0.00023 0.00001 117 3PY -0.00003 0.00106 -0.00025 -0.00001 0.00000 118 3PZ -0.00127 0.00000 -0.00149 0.00016 -0.00010 119 4XX 0.00003 0.00000 0.00014 0.00000 0.00000 120 4YY -0.00008 0.00000 -0.00013 0.00000 0.00000 121 4ZZ 0.00023 0.00000 0.00024 0.00000 0.00000 122 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 123 4XZ 0.00004 0.00000 0.00016 0.00000 0.00000 124 4YZ -0.00001 -0.00006 -0.00001 0.00000 0.00000 125 11 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 126 2S -0.00016 -0.00023 -0.00023 0.00000 0.00000 127 2PX -0.00001 0.00041 0.00000 0.00000 0.00000 128 2PY -0.00039 0.00008 -0.00044 0.00000 0.00000 129 2PZ 0.00004 -0.00088 -0.00001 0.00000 0.00000 130 3S -0.00270 -0.00122 -0.00311 -0.00001 0.00001 131 3PX 0.00002 0.00170 -0.00033 0.00002 -0.00003 132 3PY -0.00093 -0.00003 -0.00223 -0.00005 0.00003 133 3PZ -0.00135 -0.00232 -0.00045 -0.00002 -0.00001 134 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 135 4YY -0.00001 0.00004 -0.00001 0.00000 0.00000 136 4ZZ 0.00002 -0.00006 -0.00001 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00000 139 4YZ -0.00002 0.00000 -0.00002 0.00000 0.00000 140 12 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000 141 2S -0.00025 -0.00230 -0.00033 0.00000 0.00000 142 2PX 0.00003 -0.00058 0.00000 0.00000 0.00000 143 2PY -0.00004 -0.00465 -0.00042 0.00000 0.00001 144 2PZ -0.00033 -0.00096 0.00003 0.00000 0.00001 145 3S 0.00110 -0.00452 -0.00082 -0.00002 0.00002 146 3PX 0.00056 -0.00001 -0.00001 0.00010 -0.00010 147 3PY 0.00211 -0.00397 0.00054 0.00000 0.00004 148 3PZ -0.00137 -0.00237 0.00059 -0.00002 0.00003 149 4XX 0.00000 -0.00013 -0.00002 0.00000 0.00000 150 4YY -0.00001 0.00057 0.00002 0.00000 0.00000 151 4ZZ -0.00001 -0.00012 0.00001 0.00000 0.00000 152 4XY 0.00000 0.00010 0.00001 0.00000 0.00000 153 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 154 4YZ 0.00001 0.00008 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 -0.00140 0.00000 0.00000 -0.00011 156 2S 0.00000 0.02012 0.00000 -0.00023 0.00253 157 2PX -0.00174 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.03429 0.00000 -0.00059 0.00253 159 2PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 160 3S 0.00000 0.01588 0.00000 -0.00138 0.00379 161 3PX -0.00450 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.01485 0.00000 -0.00137 0.00190 163 3PZ 0.00000 0.00000 -0.00302 0.00000 0.00000 164 4XX 0.00000 -0.00137 0.00000 0.00000 -0.00001 165 4YY 0.00000 0.00190 0.00000 -0.00001 -0.00003 166 4ZZ 0.00000 -0.00137 0.00000 0.00000 -0.00002 167 4XY 0.00077 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00071 0.00000 0.00000 170 14 H 1S 0.05359 0.00702 0.00301 0.00518 -0.00087 171 2S 0.05342 0.00608 0.00312 0.00547 -0.00158 172 15 H 1S -0.00193 -0.00115 -0.00145 0.00000 0.00004 173 2S -0.00634 -0.00515 -0.00463 -0.00017 0.00064 174 16 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 175 2S 0.00008 0.00299 0.00013 0.00000 0.00000 176 17 H 1S -0.00003 -0.00262 -0.00133 0.00000 0.00002 177 2S -0.00029 -0.00791 -0.00417 0.00024 -0.00015 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00003 -0.00001 -0.00009 0.00000 0.00000 180 19 H 1S 0.00010 0.00002 0.00012 0.00000 0.00000 181 2S 0.00127 0.00016 0.00197 0.00000 0.00000 182 20 H 1S -0.00002 0.00000 -0.00001 0.00000 0.00000 183 2S -0.00022 -0.00004 -0.00021 0.00001 0.00000 184 21 H 1S -0.00019 -0.00006 -0.00020 0.00000 0.00000 185 2S 0.00045 0.00004 -0.00017 -0.00009 0.00001 186 22 H 1S -0.00148 -0.00193 -0.00002 -0.00001 0.00003 187 2S -0.00415 -0.00662 -0.00039 -0.00008 -0.00005 188 23 H 1S 0.00217 0.00756 0.05194 -0.00099 -0.00081 189 2S 0.00261 0.00717 0.05288 -0.00306 -0.00121 91 92 93 94 95 91 4ZZ 0.00156 92 4XY 0.00000 0.00089 93 4XZ 0.00000 0.00000 0.00065 94 4YZ 0.00000 0.00000 0.00000 0.00095 95 9 C 1S -0.00001 -0.00003 -0.00007 -0.00003 2.05494 96 2S 0.00030 0.00045 0.00120 0.00043 -0.01338 97 2PX 0.00102 0.00019 0.00038 0.00067 0.00000 98 2PY 0.00026 0.00003 0.00065 0.00003 0.00000 99 2PZ -0.00066 0.00068 0.00044 0.00025 0.00000 100 3S -0.00007 0.00016 0.00057 0.00022 -0.03626 101 3PX 0.00173 0.00000 0.00000 0.00015 0.00000 102 3PY 0.00001 0.00014 0.00006 0.00011 0.00000 103 3PZ -0.00087 0.00018 0.00000 0.00000 0.00000 104 4XX -0.00010 -0.00003 -0.00003 0.00001 -0.00092 105 4YY -0.00004 0.00000 -0.00002 0.00000 -0.00146 106 4ZZ 0.00005 0.00000 -0.00002 -0.00003 -0.00109 107 4XY -0.00002 0.00000 0.00002 0.00000 0.00000 108 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 109 4YZ -0.00002 0.00000 0.00001 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00002 0.00000 0.00000 0.00000 -0.00060 112 2PX 0.00006 0.00000 0.00000 0.00000 -0.00008 113 2PY 0.00000 0.00000 0.00000 0.00000 -0.00064 114 2PZ 0.00004 0.00000 0.00003 0.00000 -0.00230 115 3S 0.00018 0.00000 0.00002 0.00000 0.00057 116 3PX 0.00049 0.00000 0.00000 0.00000 0.00019 117 3PY 0.00002 -0.00002 0.00000 -0.00005 -0.00040 118 3PZ 0.00005 0.00000 0.00008 0.00000 -0.00061 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00012 122 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 124 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00003 0.00001 -0.00003 0.00000 -0.00001 131 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00002 0.00000 -0.00002 0.00002 0.00010 133 3PZ 0.00006 0.00002 0.00000 -0.00001 -0.00009 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 143 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 144 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 145 3S 0.00001 0.00001 -0.00001 0.00004 0.00007 146 3PX -0.00008 0.00000 0.00000 0.00005 0.00000 147 3PY -0.00003 0.00000 0.00002 0.00002 0.00010 148 3PZ 0.00003 0.00006 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00022 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00109 0.00000 0.00000 0.00000 158 2PY -0.00062 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00109 0.00000 160 3S -0.00065 0.00000 0.00000 0.00000 -0.00001 161 3PX 0.00000 0.00077 0.00000 0.00000 0.00000 162 3PY -0.00137 0.00000 0.00000 0.00000 0.00009 163 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 -0.00014 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00000 170 14 H 1S -0.00094 0.00172 0.00078 0.00010 0.00000 171 2S -0.00262 0.00038 0.00015 0.00003 0.00017 172 15 H 1S -0.00001 0.00002 0.00000 0.00002 -0.00197 173 2S -0.00018 0.00005 -0.00006 0.00005 -0.00122 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 177 2S -0.00007 0.00002 0.00000 0.00030 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00002 0.00000 0.00000 0.00000 0.00026 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00005 0.00000 0.00001 0.00000 0.00003 186 22 H 1S 0.00000 0.00006 0.00000 0.00001 0.00000 187 2S 0.00021 0.00029 0.00000 0.00003 0.00000 188 23 H 1S 0.00520 0.00006 0.00046 0.00199 0.00000 189 2S 0.00568 0.00002 0.00009 0.00044 0.00018 96 97 98 99 100 96 2S 0.32601 97 2PX 0.00000 0.34892 98 2PY 0.00000 0.00000 0.41139 99 2PZ 0.00000 0.00000 0.00000 0.39189 100 3S 0.23449 0.00000 0.00000 0.00000 0.29353 101 3PX 0.00000 0.11486 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.07561 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.09431 0.00000 104 4XX -0.00901 0.00000 0.00000 0.00000 -0.00635 105 4YY 0.00117 0.00000 0.00000 0.00000 0.00257 106 4ZZ -0.00529 0.00000 0.00000 0.00000 -0.00501 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.00055 -0.00010 -0.00069 -0.00217 -0.00073 111 2S 0.01175 0.00158 0.00979 0.03227 0.01369 112 2PX 0.00108 0.01559 -0.00035 0.01188 0.00012 113 2PY 0.00957 0.00035 -0.00037 0.02708 0.00626 114 2PZ 0.03311 0.00937 0.02652 0.03738 0.03440 115 3S 0.00549 0.00072 0.01079 0.01333 -0.01157 116 3PX -0.00087 0.02582 -0.00098 0.00535 -0.00246 117 3PY 0.00361 -0.00025 0.00131 0.01497 0.00205 118 3PZ 0.01569 0.00447 0.00874 0.00075 0.01608 119 4XX -0.00036 0.00004 -0.00019 -0.00062 -0.00084 120 4YY -0.00045 -0.00002 -0.00027 -0.00071 -0.00065 121 4ZZ 0.00171 0.00041 0.00200 -0.00077 0.00205 122 4XY 0.00010 0.00035 0.00000 0.00029 0.00005 123 4XZ 0.00017 0.00110 0.00021 0.00021 0.00000 124 4YZ 0.00145 0.00027 -0.00003 0.00176 0.00074 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 126 2S -0.00009 0.00000 -0.00024 -0.00016 -0.00115 127 2PX -0.00002 -0.00004 -0.00002 -0.00002 -0.00026 128 2PY -0.00030 0.00000 -0.00052 -0.00036 -0.00152 129 2PZ -0.00005 -0.00001 -0.00005 -0.00005 -0.00166 130 3S -0.00108 -0.00004 -0.00519 0.00148 -0.00123 131 3PX -0.00010 -0.00102 0.00000 0.00004 -0.00022 132 3PY -0.00226 -0.00028 -0.00558 0.00101 -0.00338 133 3PZ 0.00033 -0.00020 0.00026 0.00050 -0.00104 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 135 4YY 0.00002 0.00001 0.00006 0.00003 0.00012 136 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00003 137 4XY 0.00000 0.00002 0.00000 0.00001 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00003 0.00001 0.00008 0.00003 0.00022 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 141 2S -0.00002 0.00000 -0.00006 0.00000 -0.00081 142 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 143 2PY -0.00006 0.00000 -0.00019 0.00000 -0.00121 144 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 145 3S -0.00081 0.00000 -0.00121 0.00000 -0.00459 146 3PX 0.00000 -0.00162 0.00000 0.00000 0.00000 147 3PY -0.00055 0.00000 0.00107 0.00000 -0.00156 148 3PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00001 0.00000 0.00002 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00002 -0.00002 -0.00008 -0.00002 -0.00029 157 2PX -0.00002 -0.00001 -0.00002 -0.00002 0.00030 158 2PY -0.00011 -0.00011 -0.00027 -0.00006 -0.00115 159 2PZ -0.00002 -0.00002 -0.00003 -0.00001 -0.00023 160 3S -0.00053 0.00050 -0.00351 -0.00080 -0.00131 161 3PX -0.00025 0.00003 -0.00004 -0.00033 0.00110 162 3PY -0.00230 -0.00057 -0.00465 -0.00096 -0.00452 163 3PZ -0.00033 0.00000 -0.00042 0.00003 -0.00082 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 165 4YY 0.00000 0.00000 0.00001 0.00001 0.00002 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 167 4XY 0.00001 0.00000 0.00002 0.00001 0.00001 168 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4YZ 0.00000 0.00001 0.00001 0.00001 0.00004 170 14 H 1S -0.00018 -0.00038 -0.00001 -0.00009 -0.00075 171 2S -0.00314 -0.00668 -0.00010 -0.00069 -0.00116 172 15 H 1S 0.03104 0.00168 0.09662 0.00025 0.04211 173 2S 0.01265 0.00087 0.06397 -0.00001 0.02299 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00002 0.00000 0.00006 0.00000 0.00022 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 177 2S 0.00008 0.00000 0.00015 0.00016 0.00050 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00011 179 2S 0.00013 -0.00001 0.00019 0.00034 0.00160 180 19 H 1S -0.00021 -0.00005 0.00000 -0.00066 -0.00370 181 2S -0.00353 -0.00094 0.00000 -0.01003 -0.01436 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00001 0.00005 0.00004 0.00005 0.00013 184 21 H 1S -0.00002 -0.00004 0.00000 -0.00005 -0.00085 185 2S -0.00061 -0.00176 -0.00001 -0.00193 -0.00506 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 187 2S 0.00006 0.00021 0.00010 0.00001 -0.00016 188 23 H 1S -0.00014 -0.00004 0.00000 -0.00050 -0.00280 189 2S -0.00271 0.00023 -0.00011 -0.00843 -0.01128 101 102 103 104 105 101 3PX 0.13463 102 3PY 0.00000 0.05435 103 3PZ 0.00000 0.00000 0.08684 104 4XX 0.00000 0.00000 0.00000 0.00127 105 4YY 0.00000 0.00000 0.00000 -0.00013 0.00185 106 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00028 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00003 -0.00067 -0.00155 0.00001 0.00002 111 2S -0.00012 0.00768 0.01812 -0.00053 -0.00046 112 2PX 0.02860 -0.00075 0.00650 0.00006 -0.00001 113 2PY -0.00001 -0.00083 0.01219 -0.00020 -0.00025 114 2PZ 0.00426 0.01064 0.00355 -0.00091 -0.00035 115 3S 0.00067 0.00480 0.00210 -0.00040 -0.00145 116 3PX 0.04682 -0.00117 0.00504 -0.00018 -0.00002 117 3PY -0.00111 0.00080 0.01101 -0.00046 -0.00041 118 3PZ 0.00456 0.00413 0.00064 -0.00021 -0.00028 119 4XX -0.00011 -0.00027 -0.00018 0.00002 0.00000 120 4YY -0.00014 -0.00054 -0.00048 -0.00001 0.00004 121 4ZZ 0.00051 0.00077 -0.00084 0.00001 -0.00017 122 4XY 0.00034 0.00000 0.00009 0.00000 0.00000 123 4XZ 0.00069 0.00000 0.00003 0.00000 -0.00004 124 4YZ 0.00003 0.00005 0.00010 -0.00005 0.00001 125 11 C 1S 0.00000 0.00007 0.00007 0.00000 0.00000 126 2S -0.00001 -0.00138 -0.00140 0.00000 0.00003 127 2PX -0.00115 -0.00035 -0.00034 0.00000 0.00000 128 2PY -0.00027 0.00058 -0.00242 0.00000 0.00014 129 2PZ -0.00016 -0.00015 -0.00021 0.00000 0.00001 130 3S -0.00079 -0.00657 0.00329 -0.00007 0.00044 131 3PX -0.00495 -0.00034 -0.00048 0.00000 -0.00002 132 3PY -0.00136 -0.00205 0.00197 -0.00017 0.00071 133 3PZ -0.00076 0.00089 -0.00057 -0.00006 0.00000 134 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 135 4YY 0.00003 0.00017 -0.00003 0.00000 0.00000 136 4ZZ -0.00003 0.00008 0.00011 0.00000 0.00000 137 4XY 0.00022 -0.00001 0.00006 0.00000 0.00000 138 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00003 0.00021 0.00003 0.00000 0.00000 140 12 C 1S 0.00000 0.00010 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00055 0.00000 0.00000 0.00000 142 2PX -0.00162 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00107 0.00000 0.00000 0.00001 144 2PZ 0.00000 0.00000 -0.00080 0.00000 0.00000 145 3S 0.00000 -0.00156 0.00000 0.00000 0.00002 146 3PX -0.00866 0.00000 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00452 0.00000 0.00000 -0.00003 148 3PZ 0.00000 0.00000 -0.00320 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 151 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 152 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 155 13 C 1S 0.00000 0.00004 0.00003 0.00000 0.00000 156 2S -0.00019 -0.00092 -0.00047 0.00000 0.00001 157 2PX 0.00004 0.00112 -0.00065 0.00000 0.00000 158 2PY -0.00077 -0.00110 -0.00094 -0.00001 0.00005 159 2PZ -0.00016 0.00066 0.00002 0.00000 0.00000 160 3S 0.00307 -0.00621 -0.00390 -0.00008 0.00027 161 3PX 0.00056 0.00211 -0.00136 0.00000 -0.00001 162 3PY -0.00001 -0.00398 -0.00237 -0.00013 0.00057 163 3PZ -0.00001 0.00054 0.00059 -0.00002 0.00002 164 4XX 0.00010 0.00000 -0.00002 0.00000 0.00000 165 4YY -0.00010 0.00004 0.00003 0.00000 0.00000 166 4ZZ -0.00008 -0.00003 0.00003 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 168 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 169 4YZ 0.00005 0.00002 0.00000 0.00000 0.00000 170 14 H 1S -0.00496 0.00025 -0.00047 0.00013 0.00000 171 2S -0.01771 0.00063 0.00029 0.00093 -0.00012 172 15 H 1S 0.00016 0.04339 0.00025 -0.00100 0.00749 173 2S -0.00061 0.04211 -0.00009 -0.00193 0.00678 174 16 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 175 2S 0.00003 -0.00012 0.00001 0.00000 0.00000 176 17 H 1S 0.00000 -0.00004 0.00007 0.00000 0.00000 177 2S -0.00026 -0.00014 0.00108 0.00001 -0.00002 178 18 H 1S 0.00000 0.00005 0.00019 0.00000 0.00000 179 2S -0.00013 0.00099 0.00242 0.00000 -0.00002 180 19 H 1S 0.00035 -0.00008 -0.00328 0.00001 -0.00001 181 2S 0.00090 -0.00023 -0.01419 0.00032 -0.00036 182 20 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00000 183 2S 0.00076 -0.00011 0.00058 0.00000 0.00000 184 21 H 1S -0.00135 -0.00001 -0.00053 0.00000 0.00000 185 2S -0.00783 -0.00004 -0.00547 -0.00003 -0.00001 186 22 H 1S 0.00020 -0.00011 0.00004 0.00000 0.00000 187 2S 0.00182 -0.00020 0.00028 0.00000 -0.00002 188 23 H 1S 0.00059 0.00001 -0.00303 -0.00001 0.00000 189 2S 0.00426 -0.00019 -0.01434 -0.00034 -0.00014 106 107 108 109 110 106 4ZZ 0.00134 107 4XY 0.00000 0.00038 108 4XZ 0.00000 0.00000 0.00090 109 4YZ 0.00000 0.00000 0.00000 0.00071 110 10 C 1S -0.00014 -0.00001 -0.00002 -0.00013 2.05282 111 2S 0.00189 0.00009 0.00017 0.00141 -0.01370 112 2PX 0.00049 0.00029 0.00134 0.00027 0.00000 113 2PY 0.00199 0.00000 0.00012 -0.00004 0.00000 114 2PZ -0.00092 0.00026 0.00019 0.00193 0.00000 115 3S 0.00253 0.00003 0.00004 0.00037 -0.02917 116 3PX 0.00048 0.00021 0.00103 0.00002 0.00000 117 3PY 0.00106 -0.00001 -0.00002 -0.00001 0.00000 118 3PZ -0.00076 0.00004 0.00003 0.00005 0.00000 119 4XX -0.00002 0.00000 0.00000 -0.00004 -0.00098 120 4YY -0.00012 0.00000 -0.00002 0.00000 -0.00134 121 4ZZ 0.00004 0.00000 0.00004 -0.00008 -0.00141 122 4XY -0.00002 0.00000 -0.00001 0.00000 0.00000 123 4XZ 0.00005 0.00002 -0.00002 -0.00001 0.00000 124 4YZ -0.00009 0.00000 -0.00003 0.00002 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00001 0.00000 0.00000 0.00001 -0.00046 127 2PX 0.00000 0.00001 0.00001 0.00000 0.00000 128 2PY -0.00002 0.00000 0.00000 0.00009 -0.00253 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.00011 0.00000 -0.00002 0.00013 -0.00031 131 3PX 0.00003 0.00005 0.00010 0.00000 0.00000 132 3PY -0.00016 0.00000 -0.00001 0.00016 -0.00167 133 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 -0.00026 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00001 0.00000 0.00000 0.00000 0.00005 146 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 147 3PY -0.00002 0.00000 0.00000 0.00000 0.00007 148 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00007 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY -0.00001 0.00003 -0.00001 0.00002 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00006 0.00004 0.00000 0.00003 0.00002 161 3PX -0.00001 0.00000 0.00000 0.00001 0.00001 162 3PY -0.00012 0.00010 -0.00006 0.00008 0.00001 163 3PZ 0.00001 0.00001 0.00000 0.00000 0.00001 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 171 2S -0.00025 -0.00002 0.00001 -0.00001 0.00000 172 15 H 1S -0.00121 0.00018 0.00001 0.00002 0.00000 173 2S -0.00286 0.00003 0.00000 0.00001 0.00019 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00001 0.00000 0.00000 0.00000 0.00019 180 19 H 1S 0.00009 0.00000 0.00003 -0.00001 -0.00201 181 2S 0.00050 0.00000 0.00013 -0.00003 -0.00121 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 185 2S 0.00011 0.00000 0.00006 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00011 0.00000 0.00002 0.00000 0.00000 189 2S 0.00103 -0.00001 -0.00005 -0.00003 0.00000 111 112 113 114 115 111 2S 0.32755 112 2PX 0.00000 0.35513 113 2PY 0.00000 0.00000 0.41443 114 2PZ 0.00000 0.00000 0.00000 0.40213 115 3S 0.19680 0.00000 0.00000 0.00000 0.23665 116 3PX 0.00000 0.12498 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.07776 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.06991 0.00000 119 4XX -0.00926 0.00000 0.00000 0.00000 -0.00540 120 4YY -0.00220 0.00000 0.00000 0.00000 -0.00176 121 4ZZ -0.00117 0.00000 0.00000 0.00000 0.00011 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S -0.00046 0.00000 -0.00253 0.00000 -0.00031 126 2S 0.00935 0.00000 0.03966 0.00000 0.01099 127 2PX 0.00000 0.01518 0.00000 0.00000 0.00000 128 2PY 0.03966 0.00000 0.09673 0.00000 0.03106 129 2PZ 0.00000 0.00000 0.00000 0.00346 0.00000 130 3S 0.01099 0.00000 0.03106 0.00000 -0.00467 131 3PX 0.00000 0.02443 0.00000 0.00000 0.00000 132 3PY 0.02306 0.00000 0.01798 0.00000 0.01031 133 3PZ 0.00000 0.00000 0.00000 0.01020 0.00000 134 4XX -0.00038 0.00000 -0.00084 0.00000 -0.00083 135 4YY 0.00361 0.00000 0.00229 0.00000 0.00381 136 4ZZ -0.00051 0.00000 -0.00133 0.00000 -0.00199 137 4XY 0.00000 0.00204 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00201 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 141 2S -0.00009 -0.00002 -0.00030 -0.00005 -0.00108 142 2PX 0.00000 -0.00004 0.00000 -0.00001 -0.00004 143 2PY -0.00024 -0.00002 -0.00052 -0.00005 -0.00519 144 2PZ -0.00016 -0.00002 -0.00036 -0.00005 0.00148 145 3S -0.00115 -0.00026 -0.00152 -0.00166 -0.00123 146 3PX -0.00001 -0.00116 -0.00027 -0.00016 -0.00079 147 3PY -0.00138 -0.00035 0.00058 -0.00015 -0.00657 148 3PZ -0.00140 -0.00034 -0.00242 -0.00021 0.00329 149 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 150 4YY 0.00003 0.00000 0.00014 0.00001 0.00044 151 4ZZ -0.00001 0.00000 -0.00002 0.00000 -0.00011 152 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00002 154 4YZ 0.00001 0.00000 0.00009 0.00000 0.00013 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 157 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00067 158 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00021 159 2PZ -0.00001 -0.00001 -0.00002 0.00000 -0.00082 160 3S -0.00042 -0.00012 -0.00033 -0.00038 -0.00472 161 3PX -0.00016 -0.00001 -0.00039 0.00004 -0.00270 162 3PY -0.00023 0.00041 0.00008 -0.00088 -0.00122 163 3PZ -0.00023 0.00000 -0.00044 -0.00001 -0.00311 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00013 171 2S -0.00004 -0.00059 0.00000 0.00019 -0.00096 172 15 H 1S -0.00019 0.00000 -0.00048 -0.00026 -0.00397 173 2S -0.00279 0.00008 -0.00661 -0.00295 -0.01340 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 175 2S 0.00013 0.00000 0.00052 0.00003 0.00203 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 177 2S 0.00000 0.00000 0.00000 -0.00001 0.00032 178 18 H 1S -0.00017 -0.00001 -0.00057 -0.00013 -0.00414 179 2S -0.00255 -0.00037 -0.00815 -0.00201 -0.01644 180 19 H 1S 0.03151 0.01628 0.02422 0.05812 0.04222 181 2S 0.01248 0.01122 0.01529 0.03818 0.03625 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00002 0.00001 0.00001 0.00014 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 185 2S 0.00003 -0.00008 0.00000 0.00002 0.00022 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 187 2S 0.00001 0.00010 -0.00001 -0.00002 0.00062 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 189 2S 0.00014 0.00018 0.00002 0.00021 0.00085 116 117 118 119 120 116 3PX 0.14685 117 3PY 0.00000 0.05806 118 3PZ 0.00000 0.00000 0.05815 119 4XX 0.00000 0.00000 0.00000 0.00073 120 4YY 0.00000 0.00000 0.00000 0.00004 0.00115 121 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00018 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 -0.00167 0.00000 0.00000 -0.00026 126 2S 0.00000 0.02307 0.00000 -0.00038 0.00361 127 2PX 0.02443 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.01798 0.00000 -0.00084 0.00229 129 2PZ 0.00000 0.00000 0.01020 0.00000 0.00000 130 3S 0.00000 0.01031 0.00000 -0.00083 0.00381 131 3PX 0.04128 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00190 0.00000 -0.00069 0.00115 133 3PZ 0.00000 0.00000 0.01003 0.00000 0.00000 134 4XX 0.00000 -0.00069 0.00000 0.00002 -0.00006 135 4YY 0.00000 0.00115 0.00000 -0.00006 -0.00007 136 4ZZ 0.00000 -0.00204 0.00000 0.00001 -0.00001 137 4XY 0.00130 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00046 0.00000 0.00000 140 12 C 1S 0.00000 0.00010 -0.00009 0.00000 0.00000 141 2S -0.00010 -0.00226 0.00033 0.00000 0.00002 142 2PX -0.00102 -0.00028 -0.00020 0.00000 0.00001 143 2PY 0.00000 -0.00559 0.00027 0.00000 0.00006 144 2PZ 0.00004 0.00101 0.00049 0.00000 0.00003 145 3S -0.00022 -0.00338 -0.00104 0.00003 0.00012 146 3PX -0.00495 -0.00136 -0.00076 0.00001 0.00003 147 3PY -0.00034 -0.00205 0.00089 0.00000 0.00017 148 3PZ -0.00048 0.00197 -0.00058 -0.00001 -0.00003 149 4XX 0.00000 -0.00017 -0.00006 0.00000 0.00000 150 4YY -0.00002 0.00071 0.00000 0.00000 0.00000 151 4ZZ 0.00003 -0.00016 0.00000 0.00000 0.00000 152 4XY 0.00005 0.00000 0.00001 0.00000 0.00000 153 4XZ 0.00010 -0.00001 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00016 0.00002 0.00000 0.00000 155 13 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 156 2S -0.00025 -0.00015 -0.00013 0.00000 0.00000 157 2PX -0.00013 -0.00021 -0.00049 0.00000 0.00000 158 2PY 0.00023 0.00009 -0.00050 0.00000 0.00000 159 2PZ -0.00037 -0.00079 -0.00015 0.00000 0.00000 160 3S -0.00082 -0.00209 -0.00150 0.00002 0.00003 161 3PX 0.00002 -0.00093 -0.00135 0.00000 -0.00001 162 3PY 0.00171 -0.00003 -0.00233 0.00000 0.00004 163 3PZ -0.00033 -0.00224 -0.00045 0.00002 -0.00001 164 4XX 0.00002 -0.00005 -0.00002 0.00000 0.00000 165 4YY -0.00003 0.00003 -0.00001 0.00000 0.00000 166 4ZZ -0.00001 0.00002 0.00006 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 168 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00002 -0.00001 0.00000 0.00000 170 14 H 1S -0.00083 -0.00001 0.00002 0.00000 0.00000 171 2S -0.00342 -0.00002 0.00000 0.00000 0.00000 172 15 H 1S 0.00003 -0.00003 -0.00158 0.00000 0.00009 173 2S 0.00028 -0.00224 -0.00516 0.00000 0.00098 174 16 H 1S 0.00000 0.00034 -0.00001 0.00000 0.00000 175 2S -0.00002 0.00381 0.00011 0.00000 -0.00001 176 17 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 177 2S 0.00000 0.00031 0.00023 0.00000 0.00000 178 18 H 1S 0.00006 -0.00333 0.00017 0.00000 0.00002 179 2S -0.00018 -0.01333 0.00033 0.00010 -0.00017 180 19 H 1S 0.00787 0.00987 0.02404 -0.00036 -0.00080 181 2S 0.00864 0.00743 0.01857 0.00032 -0.00129 182 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 183 2S 0.00029 0.00024 0.00042 0.00000 0.00000 184 21 H 1S -0.00006 0.00002 -0.00001 0.00000 0.00000 185 2S -0.00057 0.00020 -0.00001 0.00000 0.00000 186 22 H 1S 0.00007 -0.00002 0.00004 0.00000 0.00000 187 2S 0.00138 -0.00036 -0.00003 0.00000 0.00000 188 23 H 1S 0.00007 0.00004 0.00006 0.00000 0.00000 189 2S 0.00129 0.00040 0.00019 0.00000 0.00000 121 122 123 124 125 121 4ZZ 0.00110 122 4XY 0.00000 0.00077 123 4XZ 0.00000 0.00000 0.00070 124 4YZ 0.00000 0.00000 0.00000 0.00134 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 2.05282 126 2S -0.00051 0.00000 0.00000 0.00000 -0.01370 127 2PX 0.00000 0.00204 0.00000 0.00000 0.00000 128 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00201 0.00000 130 3S -0.00199 0.00000 0.00000 0.00000 -0.02917 131 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 132 3PY -0.00204 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.00046 0.00000 134 4XX 0.00001 0.00000 0.00000 0.00000 -0.00098 135 4YY -0.00001 0.00000 0.00000 0.00000 -0.00134 136 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00141 137 4XY 0.00000 -0.00009 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00003 -0.00055 142 2PX 0.00000 0.00002 0.00000 0.00001 -0.00010 143 2PY 0.00000 0.00000 0.00000 0.00008 -0.00069 144 2PZ 0.00001 0.00001 0.00000 0.00003 -0.00217 145 3S 0.00003 0.00000 0.00000 0.00022 -0.00073 146 3PX -0.00003 0.00022 -0.00004 0.00003 0.00003 147 3PY 0.00007 -0.00001 0.00000 0.00021 -0.00067 148 3PZ 0.00011 0.00006 0.00000 0.00003 -0.00155 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 151 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00014 152 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 153 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 154 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00003 -0.00002 0.00001 -0.00001 0.00004 161 3PX 0.00002 0.00000 0.00000 -0.00002 0.00004 162 3PY -0.00006 0.00000 -0.00001 0.00000 0.00000 163 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00012 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00001 -0.00001 -0.00003 0.00000 0.00000 172 15 H 1S -0.00003 0.00000 0.00000 0.00006 0.00000 173 2S -0.00058 0.00001 -0.00001 0.00016 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00001 0.00019 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00002 0.00000 0.00006 -0.00201 179 2S 0.00015 0.00008 0.00000 0.00029 -0.00121 180 19 H 1S 0.00181 0.00071 0.00150 0.00268 0.00000 181 2S 0.00240 0.00016 0.00026 0.00061 0.00019 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.32755 127 2PX 0.00000 0.35513 128 2PY 0.00000 0.00000 0.41443 129 2PZ 0.00000 0.00000 0.00000 0.40213 130 3S 0.19680 0.00000 0.00000 0.00000 0.23665 131 3PX 0.00000 0.12497 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.07776 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.06991 0.00000 134 4XX -0.00926 0.00000 0.00000 0.00000 -0.00540 135 4YY -0.00220 0.00000 0.00000 0.00000 -0.00177 136 4ZZ -0.00117 0.00000 0.00000 0.00000 0.00011 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S -0.00060 -0.00008 -0.00064 -0.00230 0.00057 141 2S 0.01175 0.00108 0.00959 0.03309 0.00549 142 2PX 0.00158 0.01559 0.00035 0.00937 0.00072 143 2PY 0.00980 -0.00035 -0.00036 0.02655 0.01081 144 2PZ 0.03226 0.01187 0.02712 0.03731 0.01332 145 3S 0.01369 0.00012 0.00627 0.03439 -0.01157 146 3PX -0.00012 0.02859 -0.00001 0.00426 0.00067 147 3PY 0.00769 -0.00075 -0.00083 0.01066 0.00480 148 3PZ 0.01811 0.00650 0.01221 0.00354 0.00209 149 4XX -0.00053 0.00006 -0.00020 -0.00091 -0.00040 150 4YY -0.00045 -0.00001 -0.00025 -0.00035 -0.00145 151 4ZZ 0.00189 0.00049 0.00199 -0.00092 0.00253 152 4XY 0.00009 0.00029 0.00000 0.00026 0.00003 153 4XZ 0.00017 0.00134 0.00012 0.00019 0.00004 154 4YZ 0.00141 0.00027 -0.00004 0.00193 0.00037 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 156 2S -0.00004 -0.00006 0.00000 -0.00014 -0.00047 157 2PX -0.00006 0.00004 0.00000 -0.00026 0.00037 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 159 2PZ -0.00018 -0.00015 0.00000 -0.00039 -0.00145 160 3S -0.00071 -0.00205 0.00001 -0.00159 0.00196 161 3PX -0.00086 0.00011 0.00003 -0.00298 0.00125 162 3PY 0.00003 0.00004 0.00013 0.00007 0.00007 163 3PZ -0.00202 -0.00037 -0.00001 -0.00291 -0.00137 164 4XX 0.00000 -0.00001 0.00000 0.00001 -0.00003 165 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 166 4ZZ 0.00002 0.00006 0.00000 0.00004 0.00018 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 171 2S 0.00001 0.00010 -0.00001 -0.00002 0.00062 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 173 2S 0.00013 0.00000 0.00052 0.00003 0.00203 174 16 H 1S -0.00019 0.00000 -0.00048 -0.00026 -0.00397 175 2S -0.00279 0.00008 -0.00661 -0.00295 -0.01340 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 177 2S 0.00014 0.00018 0.00002 0.00021 0.00085 178 18 H 1S 0.03151 0.01629 0.02418 0.05815 0.04222 179 2S 0.01248 0.01123 0.01526 0.03820 0.03625 180 19 H 1S -0.00017 -0.00001 -0.00057 -0.00013 -0.00414 181 2S -0.00255 -0.00037 -0.00816 -0.00201 -0.01644 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 183 2S 0.00003 -0.00008 0.00000 0.00002 0.00022 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00002 0.00001 0.00001 0.00014 186 22 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00013 187 2S -0.00004 -0.00059 0.00000 0.00019 -0.00096 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 189 2S 0.00000 0.00000 0.00000 -0.00001 0.00032 131 132 133 134 135 131 3PX 0.14684 132 3PY 0.00000 0.05806 133 3PZ 0.00000 0.00000 0.05817 134 4XX 0.00000 0.00000 0.00000 0.00073 135 4YY 0.00000 0.00000 0.00000 0.00004 0.00115 136 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00018 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00019 -0.00040 -0.00061 0.00001 0.00001 141 2S -0.00087 0.00362 0.01568 -0.00036 -0.00045 142 2PX 0.02582 -0.00025 0.00446 0.00004 -0.00002 143 2PY -0.00098 0.00130 0.00875 -0.00019 -0.00027 144 2PZ 0.00535 0.01499 0.00074 -0.00062 -0.00070 145 3S -0.00246 0.00206 0.01607 -0.00084 -0.00065 146 3PX 0.04682 -0.00111 0.00456 -0.00011 -0.00014 147 3PY -0.00117 0.00079 0.00413 -0.00027 -0.00054 148 3PZ 0.00504 0.01102 0.00065 -0.00018 -0.00048 149 4XX -0.00018 -0.00046 -0.00021 0.00002 -0.00001 150 4YY -0.00002 -0.00041 -0.00028 0.00000 0.00004 151 4ZZ 0.00048 0.00106 -0.00076 -0.00002 -0.00012 152 4XY 0.00021 0.00000 0.00004 0.00000 0.00000 153 4XZ 0.00103 -0.00002 0.00003 0.00000 -0.00002 154 4YZ 0.00002 -0.00001 0.00005 -0.00004 0.00000 155 13 C 1S 0.00006 0.00000 0.00005 0.00000 0.00000 156 2S -0.00094 -0.00004 -0.00079 0.00000 0.00000 157 2PX 0.00032 -0.00004 0.00003 0.00000 0.00000 158 2PY 0.00002 0.00017 -0.00003 0.00000 0.00000 159 2PZ -0.00148 -0.00017 -0.00112 0.00001 0.00000 160 3S -0.00721 -0.00019 0.00182 0.00005 -0.00012 161 3PX -0.00007 -0.00003 -0.00127 0.00003 -0.00008 162 3PY 0.00010 0.00107 0.00000 0.00000 0.00000 163 3PZ -0.00113 -0.00025 -0.00149 0.00014 -0.00013 164 4XX -0.00023 -0.00001 0.00016 0.00000 0.00000 165 4YY 0.00001 0.00000 -0.00010 0.00000 0.00000 166 4ZZ 0.00049 0.00002 0.00005 0.00000 0.00000 167 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 169 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 170 14 H 1S 0.00007 -0.00002 0.00004 0.00000 0.00000 171 2S 0.00138 -0.00036 -0.00003 0.00000 0.00000 172 15 H 1S 0.00000 0.00034 -0.00001 0.00000 0.00000 173 2S -0.00002 0.00381 0.00011 0.00000 -0.00001 174 16 H 1S 0.00003 -0.00003 -0.00158 0.00000 0.00009 175 2S 0.00028 -0.00224 -0.00516 0.00000 0.00098 176 17 H 1S 0.00007 0.00004 0.00006 0.00000 0.00000 177 2S 0.00129 0.00040 0.00019 0.00000 0.00000 178 18 H 1S 0.00788 0.00985 0.02405 -0.00036 -0.00081 179 2S 0.00864 0.00742 0.01858 0.00032 -0.00130 180 19 H 1S 0.00006 -0.00333 0.00017 0.00000 0.00002 181 2S -0.00017 -0.01333 0.00033 0.00010 -0.00017 182 20 H 1S -0.00006 0.00002 -0.00001 0.00000 0.00000 183 2S -0.00057 0.00020 -0.00001 0.00000 0.00000 184 21 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 185 2S 0.00029 0.00024 0.00042 0.00000 0.00000 186 22 H 1S -0.00083 -0.00001 0.00002 0.00000 0.00000 187 2S -0.00342 -0.00002 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 189 2S 0.00000 0.00031 0.00023 0.00000 0.00000 136 137 138 139 140 136 4ZZ 0.00110 137 4XY 0.00000 0.00077 138 4XZ 0.00000 0.00000 0.00070 139 4YZ 0.00000 0.00000 0.00000 0.00134 140 12 C 1S -0.00012 -0.00001 -0.00002 -0.00014 2.05494 141 2S 0.00170 0.00010 0.00017 0.00145 -0.01338 142 2PX 0.00041 0.00035 0.00110 0.00027 0.00000 143 2PY 0.00201 0.00000 0.00021 -0.00003 0.00000 144 2PZ -0.00077 0.00029 0.00021 0.00176 0.00000 145 3S 0.00204 0.00005 0.00000 0.00074 -0.03626 146 3PX 0.00051 0.00034 0.00069 0.00003 0.00000 147 3PY 0.00077 0.00000 0.00000 0.00005 0.00000 148 3PZ -0.00084 0.00009 0.00003 0.00010 0.00000 149 4XX 0.00001 0.00000 0.00000 -0.00005 -0.00092 150 4YY -0.00017 0.00000 -0.00004 0.00001 -0.00146 151 4ZZ 0.00004 -0.00002 0.00005 -0.00009 -0.00109 152 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 153 4XZ 0.00004 -0.00001 -0.00003 -0.00003 0.00000 154 4YZ -0.00008 0.00000 -0.00001 0.00002 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00001 0.00000 0.00001 0.00000 -0.00020 157 2PX 0.00003 0.00000 0.00002 0.00000 -0.00064 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00019 159 2PZ 0.00004 0.00000 0.00004 0.00000 -0.00062 160 3S 0.00023 0.00000 0.00007 -0.00001 0.00028 161 3PX 0.00023 0.00000 0.00004 -0.00001 -0.00067 162 3PY 0.00000 0.00002 0.00000 -0.00006 -0.00022 163 3PZ 0.00024 0.00000 0.00016 -0.00001 -0.00061 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 168 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 169 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 16 H 1S -0.00003 0.00000 0.00000 0.00006 -0.00197 175 2S -0.00058 0.00001 -0.00001 0.00016 -0.00122 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00002 0.00000 0.00000 0.00000 0.00018 178 18 H 1S 0.00181 0.00071 0.00150 0.00268 0.00000 179 2S 0.00240 0.00016 0.00026 0.00061 0.00026 180 19 H 1S 0.00000 0.00002 0.00000 0.00006 0.00000 181 2S 0.00015 0.00008 0.00000 0.00029 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00001 0.00000 0.00000 0.00000 0.00003 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00001 -0.00003 0.00000 0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2S 0.32601 142 2PX 0.00000 0.34893 143 2PY 0.00000 0.00000 0.41140 144 2PZ 0.00000 0.00000 0.00000 0.39187 145 3S 0.23449 0.00000 0.00000 0.00000 0.29353 146 3PX 0.00000 0.11485 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.07562 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.09431 0.00000 149 4XX -0.00901 0.00000 0.00000 0.00000 -0.00634 150 4YY 0.00117 0.00000 0.00000 0.00000 0.00257 151 4ZZ -0.00530 0.00000 0.00000 0.00000 -0.00501 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S -0.00020 -0.00048 -0.00024 -0.00060 0.00005 156 2S 0.00515 0.00949 0.00422 0.01171 0.00399 157 2PX 0.01323 0.00744 0.00780 0.02215 0.01011 158 2PY 0.00379 0.00740 -0.00061 0.00603 0.00280 159 2PZ 0.01222 0.01973 0.00705 0.00979 0.01395 160 3S 0.00640 0.00840 0.01038 0.01789 -0.00481 161 3PX 0.01063 -0.00107 0.00492 0.01371 0.00530 162 3PY 0.00174 0.00521 0.00044 0.00356 0.00027 163 3PZ 0.01011 0.01286 0.00454 -0.00080 0.00943 164 4XX 0.00020 -0.00058 0.00027 0.00081 0.00088 165 4YY -0.00018 -0.00015 -0.00006 -0.00016 -0.00034 166 4ZZ 0.00030 0.00103 0.00026 -0.00066 -0.00007 167 4XY 0.00045 0.00019 0.00003 0.00068 0.00016 168 4XZ 0.00120 0.00038 0.00065 0.00044 0.00057 169 4YZ 0.00043 0.00066 0.00003 0.00025 0.00022 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 171 2S 0.00006 0.00021 0.00010 0.00001 -0.00016 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00002 0.00000 0.00006 0.00000 0.00022 174 16 H 1S 0.03104 0.00169 0.09662 0.00025 0.04211 175 2S 0.01265 0.00088 0.06397 -0.00002 0.02299 176 17 H 1S -0.00014 -0.00004 0.00000 -0.00050 -0.00280 177 2S -0.00271 0.00023 -0.00010 -0.00843 -0.01128 178 18 H 1S -0.00021 -0.00005 0.00000 -0.00066 -0.00370 179 2S -0.00353 -0.00094 0.00000 -0.01002 -0.01436 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00011 181 2S 0.00013 -0.00001 0.00019 0.00034 0.00160 182 20 H 1S -0.00002 -0.00004 0.00000 -0.00005 -0.00085 183 2S -0.00061 -0.00176 -0.00001 -0.00193 -0.00506 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 185 2S 0.00001 0.00005 0.00004 0.00005 0.00013 186 22 H 1S -0.00018 -0.00038 -0.00001 -0.00009 -0.00075 187 2S -0.00314 -0.00668 -0.00010 -0.00069 -0.00116 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 189 2S 0.00008 0.00000 0.00015 0.00016 0.00050 146 147 148 149 150 146 3PX 0.13461 147 3PY 0.00000 0.05436 148 3PZ 0.00000 0.00000 0.08685 149 4XX 0.00000 0.00000 0.00000 0.00127 150 4YY 0.00000 0.00000 0.00000 -0.00013 0.00185 151 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00028 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S -0.00012 -0.00021 -0.00038 -0.00002 0.00001 156 2S 0.00415 0.00296 0.00604 0.00042 -0.00028 157 2PX -0.00083 0.00089 0.01048 -0.00061 -0.00027 158 2PY 0.00414 -0.00148 0.00316 0.00035 -0.00005 159 2PZ 0.00691 0.00184 -0.00057 0.00093 -0.00028 160 3S -0.00513 0.00621 0.01217 0.00131 -0.00156 161 3PX -0.00502 0.00062 0.00828 -0.00060 -0.00062 162 3PY 0.00441 -0.00069 0.00153 0.00037 -0.00036 163 3PZ 0.00661 0.00083 -0.00343 0.00097 -0.00059 164 4XX -0.00132 0.00038 0.00124 0.00005 -0.00002 165 4YY 0.00012 -0.00035 -0.00033 -0.00003 0.00002 166 4ZZ 0.00173 0.00001 -0.00087 -0.00010 -0.00004 167 4XY 0.00000 0.00014 0.00018 -0.00003 0.00000 168 4XZ 0.00000 0.00006 0.00000 -0.00003 -0.00002 169 4YZ 0.00015 0.00011 0.00000 0.00001 0.00000 170 14 H 1S 0.00020 -0.00011 0.00004 0.00000 0.00000 171 2S 0.00182 -0.00020 0.00028 0.00000 -0.00002 172 15 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 173 2S 0.00003 -0.00012 0.00001 0.00000 0.00000 174 16 H 1S 0.00016 0.04339 0.00025 -0.00100 0.00749 175 2S -0.00061 0.04211 -0.00009 -0.00193 0.00678 176 17 H 1S 0.00059 0.00001 -0.00303 -0.00001 0.00000 177 2S 0.00426 -0.00019 -0.01434 -0.00034 -0.00014 178 18 H 1S 0.00035 -0.00008 -0.00328 0.00001 -0.00001 179 2S 0.00090 -0.00023 -0.01419 0.00032 -0.00036 180 19 H 1S 0.00000 0.00005 0.00019 0.00000 0.00000 181 2S -0.00013 0.00099 0.00242 0.00000 -0.00002 182 20 H 1S -0.00135 -0.00001 -0.00053 0.00000 0.00000 183 2S -0.00782 -0.00004 -0.00547 -0.00003 -0.00001 184 21 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00000 185 2S 0.00076 -0.00011 0.00058 0.00000 0.00000 186 22 H 1S -0.00496 0.00025 -0.00047 0.00013 0.00000 187 2S -0.01771 0.00063 0.00030 0.00093 -0.00012 188 23 H 1S 0.00000 -0.00004 0.00007 0.00000 0.00000 189 2S -0.00026 -0.00014 0.00109 0.00001 -0.00002 151 152 153 154 155 151 4ZZ 0.00134 152 4XY 0.00000 0.00038 153 4XZ 0.00000 0.00000 0.00090 154 4YZ 0.00000 0.00000 0.00000 0.00071 155 13 C 1S -0.00001 -0.00002 -0.00007 -0.00003 2.05093 156 2S 0.00022 0.00037 0.00108 0.00043 -0.01173 157 2PX 0.00061 0.00020 0.00032 0.00066 0.00000 158 2PY 0.00031 0.00004 0.00059 0.00003 0.00000 159 2PZ -0.00077 0.00058 0.00036 0.00028 0.00000 160 3S 0.00064 0.00018 0.00073 0.00027 -0.03468 161 3PX 0.00079 0.00000 0.00000 0.00019 0.00000 162 3PY 0.00021 0.00009 0.00017 0.00005 0.00000 163 3PZ -0.00074 0.00014 0.00000 0.00000 0.00000 164 4XX -0.00009 -0.00001 0.00003 -0.00001 -0.00136 165 4YY -0.00003 0.00000 -0.00004 0.00000 -0.00123 166 4ZZ 0.00005 -0.00002 -0.00001 -0.00002 -0.00136 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ -0.00002 0.00002 0.00002 0.00001 0.00000 169 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00001 -0.00001 0.00000 0.00000 0.00014 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00121 0.00018 0.00001 0.00002 0.00000 175 2S -0.00286 0.00003 0.00000 0.00001 0.00017 176 17 H 1S 0.00011 0.00000 0.00002 0.00000 -0.00165 177 2S 0.00103 -0.00001 -0.00005 -0.00003 -0.00051 178 18 H 1S 0.00009 0.00000 0.00003 -0.00001 0.00000 179 2S 0.00050 0.00000 0.00013 -0.00004 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 183 2S 0.00011 0.00000 0.00006 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00000 0.00003 0.00000 -0.00167 187 2S -0.00025 -0.00002 0.00001 -0.00001 -0.00062 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00010 156 157 158 159 160 156 2S 0.30675 157 2PX 0.00000 0.39947 158 2PY 0.00000 0.00000 0.38112 159 2PZ 0.00000 0.00000 0.00000 0.40014 160 3S 0.23024 0.00000 0.00000 0.00000 0.31661 161 3PX 0.00000 0.10533 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.09958 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.10200 0.00000 164 4XX -0.00117 0.00000 0.00000 0.00000 0.00038 165 4YY -0.00373 0.00000 0.00000 0.00000 -0.00323 166 4ZZ -0.00110 0.00000 0.00000 0.00000 -0.00091 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00013 -0.00014 -0.00033 -0.00001 -0.00222 171 2S -0.00231 -0.00158 -0.00474 -0.00023 -0.00949 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 173 2S 0.00006 0.00002 0.00028 0.00002 0.00133 174 16 H 1S -0.00012 -0.00015 -0.00028 -0.00011 -0.00433 175 2S -0.00247 -0.00265 -0.00439 -0.00188 -0.01674 176 17 H 1S 0.02726 0.00379 0.01180 0.08203 0.02945 177 2S 0.00973 0.00278 0.00737 0.05510 -0.00242 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 179 2S 0.00008 0.00013 0.00001 0.00027 0.00142 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00001 182 20 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00035 183 2S -0.00012 0.00003 0.00002 0.00017 -0.00165 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 185 2S 0.00002 0.00000 -0.00001 -0.00002 0.00065 186 22 H 1S 0.02754 0.08144 0.00962 0.00594 0.03249 187 2S 0.01033 0.05295 0.00575 0.00400 0.00685 188 23 H 1S -0.00011 -0.00001 -0.00033 -0.00012 -0.00129 189 2S -0.00181 -0.00019 -0.00489 -0.00167 -0.00248 161 162 163 164 165 161 3PX 0.08894 162 3PY 0.00000 0.08741 163 3PZ 0.00000 0.00000 0.08364 164 4XX 0.00000 0.00000 0.00000 0.00161 165 4YY 0.00000 0.00000 0.00000 -0.00013 0.00123 166 4ZZ 0.00000 0.00000 0.00000 -0.00022 -0.00010 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00148 -0.00193 -0.00002 -0.00001 0.00003 171 2S -0.00415 -0.00662 -0.00038 -0.00008 -0.00005 172 15 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 173 2S 0.00008 0.00299 0.00013 0.00000 0.00000 174 16 H 1S -0.00193 -0.00115 -0.00145 0.00000 0.00004 175 2S -0.00635 -0.00515 -0.00464 -0.00017 0.00064 176 17 H 1S 0.00217 0.00758 0.05193 -0.00099 -0.00081 177 2S 0.00261 0.00719 0.05286 -0.00306 -0.00121 178 18 H 1S 0.00010 0.00002 0.00012 0.00000 0.00000 179 2S 0.00127 0.00016 0.00197 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00003 -0.00001 -0.00009 0.00000 0.00000 182 20 H 1S -0.00019 -0.00006 -0.00020 0.00000 0.00000 183 2S 0.00045 0.00004 -0.00017 -0.00009 0.00001 184 21 H 1S -0.00002 0.00000 -0.00001 0.00000 0.00000 185 2S -0.00022 -0.00004 -0.00021 0.00001 0.00000 186 22 H 1S 0.05358 0.00702 0.00301 0.00518 -0.00087 187 2S 0.05341 0.00608 0.00313 0.00547 -0.00158 188 23 H 1S -0.00003 -0.00261 -0.00133 0.00000 0.00002 189 2S -0.00029 -0.00791 -0.00418 0.00024 -0.00015 166 167 168 169 170 166 4ZZ 0.00156 167 4XY 0.00000 0.00089 168 4XZ 0.00000 0.00000 0.00065 169 4YZ 0.00000 0.00000 0.00000 0.00095 170 14 H 1S 0.00000 0.00006 0.00000 0.00001 0.21519 171 2S 0.00021 0.00029 0.00000 0.00003 0.11331 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 174 16 H 1S -0.00001 0.00002 0.00000 0.00002 0.00000 175 2S -0.00018 0.00005 -0.00006 0.00005 0.00000 176 17 H 1S 0.00520 0.00006 0.00046 0.00199 0.00000 177 2S 0.00568 0.00002 0.00009 0.00044 0.00043 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00005 0.00000 0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S -0.00094 0.00172 0.00078 0.00010 -0.00005 187 2S -0.00261 0.00038 0.00015 0.00003 -0.00190 188 23 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00052 189 2S -0.00007 0.00002 0.00000 0.00030 -0.00875 171 172 173 174 175 171 2S 0.15964 172 15 H 1S -0.00016 0.21689 173 2S -0.00027 0.11507 0.16313 174 16 H 1S 0.00000 0.00000 0.00000 0.21689 175 2S -0.00010 0.00000 0.00000 0.11507 0.16312 176 17 H 1S 0.00037 0.00000 0.00000 -0.00001 -0.00029 177 2S 0.00391 0.00000 -0.00016 -0.00039 -0.00053 178 18 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00108 179 2S 0.00000 0.00000 -0.00014 -0.00105 -0.00576 180 19 H 1S 0.00000 -0.00002 -0.00108 0.00000 0.00000 181 2S -0.00006 -0.00105 -0.00576 0.00000 -0.00014 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 183 2S 0.00001 0.00000 -0.00004 -0.00007 0.00021 184 21 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 185 2S -0.00027 -0.00007 0.00021 0.00000 -0.00004 186 22 H 1S -0.00190 0.00000 0.00000 0.00000 -0.00010 187 2S -0.00682 0.00000 -0.00010 -0.00016 -0.00027 188 23 H 1S -0.00805 -0.00001 -0.00029 0.00000 0.00000 189 2S -0.02613 -0.00039 -0.00053 0.00000 -0.00016 176 177 178 179 180 176 17 H 1S 0.21677 177 2S 0.11803 0.17240 178 18 H 1S 0.00000 0.00000 0.21724 179 2S 0.00000 -0.00018 0.11525 0.16428 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.21724 181 2S 0.00000 0.00002 -0.00090 -0.00524 0.11525 182 20 H 1S 0.00000 0.00064 0.00000 0.00000 0.00000 183 2S 0.00081 0.00647 0.00000 -0.00010 0.00000 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2S -0.00002 -0.00048 0.00000 0.00001 0.00000 186 22 H 1S -0.00052 -0.00875 0.00000 0.00000 0.00000 187 2S -0.00805 -0.02613 0.00000 -0.00006 0.00000 188 23 H 1S -0.00004 -0.00166 0.00000 0.00000 0.00000 189 2S -0.00166 -0.00812 0.00000 0.00002 0.00000 181 182 183 184 185 181 2S 0.16428 182 20 H 1S 0.00000 0.21513 183 2S 0.00001 0.10465 0.14254 184 21 H 1S 0.00000 0.00000 -0.00011 0.21513 185 2S -0.00010 -0.00011 -0.00002 0.10466 0.14255 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00000 0.00000 -0.00027 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00081 189 2S -0.00018 -0.00001 -0.00048 0.00064 0.00647 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11331 0.15964 188 23 H 1S 0.00000 0.00037 0.21677 189 2S 0.00043 0.00391 0.11803 0.17241 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71162 3 2PX 0.67623 4 2PY 0.53365 5 2PZ 0.77490 6 3S 0.44898 7 3PX 0.18871 8 3PY 0.10123 9 3PZ 0.28854 10 4XX 0.00760 11 4YY 0.00403 12 4ZZ 0.01049 13 4XY 0.02514 14 4XZ 0.01636 15 4YZ 0.01269 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60646 19 2PY 0.75456 20 2PZ 0.64391 21 3S 0.48905 22 3PX 0.27379 23 3PY 0.17608 24 3PZ 0.24773 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00146 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60646 34 2PY 0.75457 35 2PZ 0.64388 36 3S 0.48907 37 3PX 0.27375 38 3PY 0.17607 39 3PZ 0.24779 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01212 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54064 47 2S 0.33336 48 5 H 1S 0.54104 49 2S 0.30635 50 6 O 1S 1.99235 51 2S 0.89849 52 2PX 0.90454 53 2PY 0.96627 54 2PZ 1.04408 55 3S 1.01131 56 3PX 0.48625 57 3PY 0.56108 58 3PZ 0.60072 59 4XX 0.00299 60 4YY -0.00142 61 4ZZ -0.00757 62 4XY 0.00877 63 4XZ 0.00463 64 4YZ 0.00583 65 7 O 1S 1.99235 66 2S 0.89849 67 2PX 0.90454 68 2PY 0.96627 69 2PZ 1.04405 70 3S 1.01132 71 3PX 0.48627 72 3PY 0.56111 73 3PZ 0.60069 74 4XX 0.00299 75 4YY -0.00142 76 4ZZ -0.00757 77 4XY 0.00877 78 4XZ 0.00463 79 4YZ 0.00583 80 8 C 1S 1.99218 81 2S 0.68146 82 2PX 0.70887 83 2PY 0.68424 84 2PZ 0.71024 85 3S 0.58577 86 3PX 0.31164 87 3PY 0.27242 88 3PZ 0.30474 89 4XX 0.00442 90 4YY -0.00230 91 4ZZ 0.00462 92 4XY 0.00713 93 4XZ 0.00535 94 4YZ 0.00752 95 9 C 1S 1.99262 96 2S 0.70375 97 2PX 0.60219 98 2PY 0.72572 99 2PZ 0.69725 100 3S 0.58678 101 3PX 0.33980 102 3PY 0.24542 103 3PZ 0.24610 104 4XX -0.01607 105 4YY 0.01165 106 4ZZ -0.00553 107 4XY 0.00345 108 4XZ 0.00783 109 4YZ 0.00694 110 10 C 1S 1.99196 111 2S 0.70788 112 2PX 0.60691 113 2PY 0.74877 114 2PZ 0.72134 115 3S 0.49775 116 3PX 0.40286 117 3PY 0.20004 118 3PZ 0.21526 119 4XX -0.01975 120 4YY 0.00166 121 4ZZ 0.00313 122 4XY 0.00646 123 4XZ 0.00532 124 4YZ 0.01200 125 11 C 1S 1.99196 126 2S 0.70788 127 2PX 0.60692 128 2PY 0.74878 129 2PZ 0.72132 130 3S 0.49775 131 3PX 0.40285 132 3PY 0.20001 133 3PZ 0.21530 134 4XX -0.01975 135 4YY 0.00166 136 4ZZ 0.00313 137 4XY 0.00646 138 4XZ 0.00532 139 4YZ 0.01200 140 12 C 1S 1.99262 141 2S 0.70375 142 2PX 0.60222 143 2PY 0.72575 144 2PZ 0.69720 145 3S 0.58677 146 3PX 0.33976 147 3PY 0.24543 148 3PZ 0.24612 149 4XX -0.01607 150 4YY 0.01166 151 4ZZ -0.00554 152 4XY 0.00345 153 4XZ 0.00783 154 4YZ 0.00693 155 13 C 1S 1.99218 156 2S 0.68146 157 2PX 0.70887 158 2PY 0.68425 159 2PZ 0.71023 160 3S 0.58577 161 3PX 0.31163 162 3PY 0.27244 163 3PZ 0.30473 164 4XX 0.00442 165 4YY -0.00230 166 4ZZ 0.00462 167 4XY 0.00713 168 4XZ 0.00536 169 4YZ 0.00752 170 14 H 1S 0.52925 171 2S 0.32171 172 15 H 1S 0.53316 173 2S 0.34211 174 16 H 1S 0.53316 175 2S 0.34211 176 17 H 1S 0.53342 177 2S 0.33923 178 18 H 1S 0.53326 179 2S 0.34344 180 19 H 1S 0.53326 181 2S 0.34344 182 20 H 1S 0.52886 183 2S 0.31108 184 21 H 1S 0.52886 185 2S 0.31108 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653465 -0.062533 -0.062532 0.344904 0.370056 0.265694 2 C -0.062533 4.925847 0.511393 0.005055 0.005091 -0.040907 3 C -0.062532 0.511393 4.925906 0.005055 0.005089 0.232641 4 H 0.344904 0.005055 0.005055 0.686003 -0.067608 -0.050503 5 H 0.370056 0.005091 0.005089 -0.067608 0.602952 -0.034060 6 O 0.265694 -0.040907 0.232641 -0.050503 -0.034060 8.198861 7 O 0.265666 0.232652 -0.040906 -0.050493 -0.034057 -0.046034 8 C 0.000003 -0.016328 -0.008678 0.000003 -0.000003 0.000171 9 C 0.001062 0.108651 -0.005084 -0.000104 0.000222 -0.000062 10 C 0.002092 -0.014275 -0.027130 0.000172 -0.000026 0.002491 11 C 0.002093 -0.027127 -0.014268 0.000173 -0.000026 0.001625 12 C 0.001062 -0.005090 0.108641 -0.000104 0.000222 -0.020426 13 C 0.000003 -0.008674 -0.016331 0.000003 -0.000003 0.000367 14 H 0.000000 0.002106 0.000388 0.000000 0.000000 -0.000001 15 H -0.000074 -0.008926 0.000944 0.000000 0.000003 -0.000014 16 H -0.000074 0.000944 -0.008928 0.000000 0.000003 0.000694 17 H -0.000011 0.000463 -0.005291 0.000001 -0.000001 0.000142 18 H 0.000109 0.000247 0.000047 0.000002 0.000087 0.000454 19 H 0.000109 0.000046 0.000247 0.000002 0.000087 -0.000013 20 H 0.005511 -0.045550 0.363396 0.000724 -0.000316 -0.034870 21 H 0.005512 0.363407 -0.045558 0.000724 -0.000316 0.002094 22 H 0.000000 0.000388 0.002107 0.000000 0.000000 -0.000024 23 H -0.000011 -0.005287 0.000463 0.000001 -0.000001 -0.000004 7 8 9 10 11 12 1 C 0.265666 0.000003 0.001062 0.002092 0.002093 0.001062 2 C 0.232652 -0.016328 0.108651 -0.014275 -0.027127 -0.005090 3 C -0.040906 -0.008678 -0.005084 -0.027130 -0.014268 0.108641 4 H -0.050493 0.000003 -0.000104 0.000172 0.000173 -0.000104 5 H -0.034057 -0.000003 0.000222 -0.000026 -0.000026 0.000222 6 O -0.046034 0.000171 -0.000062 0.002491 0.001625 -0.020426 7 O 8.198871 0.000367 -0.020422 0.001629 0.002494 -0.000063 8 C 0.000367 5.075099 0.371240 -0.024796 -0.030120 -0.035090 9 C -0.020422 0.371240 4.996740 0.567579 -0.040455 -0.023078 10 C 0.001629 -0.024796 0.567579 4.863724 0.513811 -0.040453 11 C 0.002494 -0.030120 -0.040455 0.513811 4.863716 0.567588 12 C -0.000063 -0.035090 -0.023078 -0.040453 0.567588 4.996734 13 C 0.000172 0.329135 -0.035093 -0.030115 -0.024798 0.371244 14 H -0.000024 0.368650 -0.034291 -0.005807 0.001827 0.002205 15 H 0.000693 -0.053195 0.361728 -0.038390 0.007058 0.000197 16 H -0.000014 0.005215 0.000197 0.007059 -0.038389 0.361729 17 H -0.000004 -0.028742 0.001629 0.000899 0.003490 -0.037709 18 H -0.000013 -0.000116 0.005862 -0.050066 0.366954 -0.049076 19 H 0.000455 0.005622 -0.049074 0.366952 -0.050064 0.005862 20 H 0.002095 0.000177 0.001567 0.001155 -0.000241 -0.025393 21 H -0.034874 -0.002068 -0.025393 -0.000242 0.001155 0.001567 22 H -0.000001 -0.035153 0.002205 0.001827 -0.005807 -0.034292 23 H 0.000142 0.356904 -0.037708 0.003490 0.000899 0.001629 13 14 15 16 17 18 1 C 0.000003 0.000000 -0.000074 -0.000074 -0.000011 0.000109 2 C -0.008674 0.002106 -0.008926 0.000944 0.000463 0.000247 3 C -0.016331 0.000388 0.000944 -0.008928 -0.005291 0.000047 4 H 0.000003 0.000000 0.000000 0.000000 0.000001 0.000002 5 H -0.000003 0.000000 0.000003 0.000003 -0.000001 0.000087 6 O 0.000367 -0.000001 -0.000014 0.000694 0.000142 0.000454 7 O 0.000172 -0.000024 0.000693 -0.000014 -0.000004 -0.000013 8 C 0.329135 0.368650 -0.053195 0.005215 -0.028742 -0.000116 9 C -0.035093 -0.034291 0.361728 0.000197 0.001629 0.005862 10 C -0.030115 -0.005807 -0.038390 0.007059 0.000899 -0.050066 11 C -0.024798 0.001827 0.007058 -0.038389 0.003490 0.366954 12 C 0.371244 0.002205 0.000197 0.361729 -0.037709 -0.049076 13 C 5.075092 -0.035151 0.005215 -0.053194 0.356908 0.005622 14 H -0.035151 0.601459 -0.000542 -0.000109 0.004710 -0.000002 15 H 0.005215 -0.000542 0.610158 -0.000003 -0.000165 -0.000146 16 H -0.053194 -0.000109 -0.000003 0.610149 -0.001213 -0.007910 17 H 0.356908 0.004710 -0.000165 -0.001213 0.625240 -0.000185 18 H 0.005622 -0.000002 -0.000146 -0.007910 -0.000185 0.612021 19 H -0.000116 -0.000064 -0.007910 -0.000146 0.000016 -0.007056 20 H -0.002067 0.000014 -0.000045 0.000007 0.007919 -0.000105 21 H 0.000178 -0.000275 0.000007 -0.000045 -0.000510 0.000012 22 H 0.368648 -0.010679 -0.000109 -0.000541 -0.043449 -0.000064 23 H -0.028740 -0.043450 -0.001211 -0.000165 -0.011485 0.000016 19 20 21 22 23 1 C 0.000109 0.005511 0.005512 0.000000 -0.000011 2 C 0.000046 -0.045550 0.363407 0.000388 -0.005287 3 C 0.000247 0.363396 -0.045558 0.002107 0.000463 4 H 0.000002 0.000724 0.000724 0.000000 0.000001 5 H 0.000087 -0.000316 -0.000316 0.000000 -0.000001 6 O -0.000013 -0.034870 0.002094 -0.000024 -0.000004 7 O 0.000455 0.002095 -0.034874 -0.000001 0.000142 8 C 0.005622 0.000177 -0.002068 -0.035153 0.356904 9 C -0.049074 0.001567 -0.025393 0.002205 -0.037708 10 C 0.366952 0.001155 -0.000242 0.001827 0.003490 11 C -0.050064 -0.000241 0.001155 -0.005807 0.000899 12 C 0.005862 -0.025393 0.001567 -0.034292 0.001629 13 C -0.000116 -0.002067 0.000178 0.368648 -0.028740 14 H -0.000064 0.000014 -0.000275 -0.010679 -0.043450 15 H -0.007910 -0.000045 0.000007 -0.000109 -0.001211 16 H -0.000146 0.000007 -0.000045 -0.000541 -0.000165 17 H 0.000016 0.007919 -0.000510 -0.043449 -0.011485 18 H -0.007056 -0.000105 0.000012 -0.000064 0.000016 19 H 0.612019 0.000012 -0.000105 -0.000002 -0.000185 20 H 0.000012 0.566973 -0.000241 -0.000275 -0.000511 21 H -0.000105 -0.000241 0.566984 0.000014 0.007915 22 H -0.000002 -0.000275 0.000014 0.601462 0.004711 23 H -0.000185 -0.000511 0.007915 0.004711 0.625242 Mulliken charges: 1 1 C 0.207892 2 C 0.078406 3 C 0.078390 4 H 0.125992 5 H 0.152604 6 O -0.478317 7 O -0.478328 8 C -0.278299 9 C -0.147918 10 C -0.101579 11 C -0.101590 12 C -0.147906 13 C -0.278305 14 H 0.149034 15 H 0.124726 16 H 0.124734 17 H 0.127347 18 H 0.123307 19 H 0.123308 20 H 0.160062 21 H 0.160058 22 H 0.149032 23 H 0.127348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486489 2 C 0.238464 3 C 0.238452 6 O -0.478317 7 O -0.478328 8 C -0.001917 9 C -0.023191 10 C 0.021728 11 C 0.021717 12 C -0.023172 13 C -0.001926 Electronic spatial extent (au): = 1485.2827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1273 Y= -0.0002 Z= -1.0848 Tot= 1.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5550 YY= -66.3025 ZZ= -62.1442 XY= -0.0003 XZ= -2.8215 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4456 YY= -2.3020 ZZ= 1.8564 XY= -0.0003 XZ= -2.8215 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7870 YYY= -0.0002 ZZZ= -0.8912 XYY= 4.0792 XXY= 0.0003 XXZ= 0.4447 XZZ= -11.0190 YZZ= 0.0011 YYZ= -2.8068 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.0186 YYYY= -453.5176 ZZZZ= -374.8167 XXXY= -0.0032 XXXZ= -18.8825 YYYX= 0.0020 YYYZ= 0.0003 ZZZX= -10.3924 ZZZY= 0.0005 XXYY= -281.2500 XXZZ= -255.2488 YYZZ= -134.5024 XXYZ= -0.0026 YYXZ= -1.1838 ZZXY= -0.0005 N-N= 6.491330951800D+02 E-N=-2.463373926304D+03 KE= 4.958693004227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026203 2 O -19.168144 29.026417 3 O -10.286018 15.888299 4 O -10.237372 15.880866 5 O -10.236764 15.892188 6 O -10.185788 15.881677 7 O -10.185618 15.887772 8 O -10.185001 15.891294 9 O -10.184986 15.885119 10 O -10.169182 15.876564 11 O -10.168693 15.886139 12 O -1.102122 2.290442 13 O -1.006409 2.783775 14 O -0.830584 1.393766 15 O -0.761084 1.732928 16 O -0.735991 1.473513 17 O -0.729964 1.511908 18 O -0.641463 1.871439 19 O -0.607840 1.694207 20 O -0.606733 1.507686 21 O -0.585295 1.405893 22 O -0.528808 1.344227 23 O -0.500685 1.235859 24 O -0.494697 0.988395 25 O -0.470848 1.372475 26 O -0.453086 1.129590 27 O -0.451449 1.558100 28 O -0.439887 1.455809 29 O -0.408474 1.373766 30 O -0.397526 1.222908 31 O -0.388480 1.334847 32 O -0.379516 1.738581 33 O -0.362699 1.579459 34 O -0.351225 2.027518 35 O -0.345813 1.372081 36 O -0.328462 2.079803 37 O -0.322522 1.475748 38 O -0.317249 1.376162 39 O -0.274654 1.485784 40 O -0.196488 1.364322 41 O -0.190532 1.731122 42 V -0.004622 1.485887 43 V 0.015420 1.609531 44 V 0.081001 0.915260 45 V 0.109303 1.687648 46 V 0.112674 1.183747 47 V 0.119680 0.934177 48 V 0.130565 1.027700 49 V 0.133820 1.168150 50 V 0.145692 1.769853 51 V 0.154511 1.476437 52 V 0.169649 1.340722 53 V 0.171632 1.166738 54 V 0.175205 1.480033 55 V 0.180019 1.673840 56 V 0.197234 1.280058 57 V 0.203000 1.210278 58 V 0.212532 2.247188 59 V 0.242895 1.377433 60 V 0.243179 1.426432 61 V 0.247893 1.298446 62 V 0.305770 1.659873 63 V 0.317433 1.461563 64 V 0.328659 1.784782 65 V 0.375848 2.420274 66 V 0.435522 1.974802 67 V 0.470793 1.836146 68 V 0.482679 1.849462 69 V 0.487341 1.723503 70 V 0.505742 1.943986 71 V 0.530421 2.086065 72 V 0.534134 2.111755 73 V 0.546834 2.682915 74 V 0.570179 2.010463 75 V 0.573645 2.105516 76 V 0.582462 1.893071 77 V 0.582904 2.332707 78 V 0.605971 2.037488 79 V 0.626466 1.941496 80 V 0.646686 2.544701 81 V 0.651718 2.585624 82 V 0.680263 2.396273 83 V 0.691774 2.207249 84 V 0.725485 2.420069 85 V 0.738153 2.502928 86 V 0.746987 2.102179 87 V 0.763047 2.595579 88 V 0.804858 2.689985 89 V 0.812947 2.492695 90 V 0.824762 2.636781 91 V 0.835670 2.550258 92 V 0.847846 2.544255 93 V 0.849116 2.717540 94 V 0.859171 2.467451 95 V 0.866604 2.758863 96 V 0.882352 2.477441 97 V 0.888043 2.763354 98 V 0.891085 2.716622 99 V 0.897257 2.420894 100 V 0.904041 2.640033 101 V 0.919475 2.645948 102 V 0.950589 2.581780 103 V 0.962261 2.723035 104 V 0.973381 2.502063 105 V 0.985597 2.703767 106 V 1.011284 2.625639 107 V 1.053380 2.444164 108 V 1.076180 2.863223 109 V 1.120325 2.670342 110 V 1.129692 2.448404 111 V 1.140308 2.491384 112 V 1.148133 2.912676 113 V 1.199575 2.731024 114 V 1.203005 2.410223 115 V 1.251547 2.443025 116 V 1.289866 2.615501 117 V 1.314251 3.087315 118 V 1.329312 2.513596 119 V 1.399899 2.551018 120 V 1.415024 2.593705 121 V 1.441351 2.613911 122 V 1.462922 2.614668 123 V 1.486699 2.665904 124 V 1.533116 2.751164 125 V 1.563990 2.815139 126 V 1.584203 2.784822 127 V 1.628930 2.826445 128 V 1.644084 2.794743 129 V 1.679736 2.874796 130 V 1.732500 2.884094 131 V 1.746884 2.873422 132 V 1.759780 3.108718 133 V 1.792215 3.008163 134 V 1.857975 3.081114 135 V 1.870843 3.167666 136 V 1.893861 3.375122 137 V 1.898610 3.265833 138 V 1.944132 3.272795 139 V 1.961306 3.454188 140 V 1.963162 3.440404 141 V 1.988872 3.731059 142 V 2.013295 3.677233 143 V 2.015466 3.676515 144 V 2.023205 3.500507 145 V 2.059344 3.569046 146 V 2.077819 3.498623 147 V 2.098701 3.469341 148 V 2.113516 3.535486 149 V 2.181116 3.674700 150 V 2.183562 3.631245 151 V 2.237872 3.551317 152 V 2.261893 3.625709 153 V 2.278383 3.581412 154 V 2.279631 3.533980 155 V 2.316277 3.724475 156 V 2.318621 3.591509 157 V 2.372396 3.754097 158 V 2.414580 3.847198 159 V 2.448622 3.809508 160 V 2.459881 3.794871 161 V 2.464044 3.874215 162 V 2.482319 3.840152 163 V 2.510872 4.035122 164 V 2.550333 3.953625 165 V 2.590740 4.382741 166 V 2.633647 4.414857 167 V 2.648730 4.252925 168 V 2.674121 4.230481 169 V 2.691913 4.389542 170 V 2.701549 4.314674 171 V 2.754813 4.307056 172 V 2.767463 4.287324 173 V 2.803411 4.638645 174 V 2.888730 4.501903 175 V 2.896845 4.660238 176 V 2.943387 4.756895 177 V 3.132730 4.935444 178 V 3.137570 4.878328 179 V 4.011756 10.923502 180 V 4.124389 10.774511 181 V 4.127704 10.127345 182 V 4.223076 10.317837 183 V 4.288408 10.231927 184 V 4.360739 10.435569 185 V 4.379854 10.329317 186 V 4.448616 10.394641 187 V 4.509003 10.502797 188 V 4.603222 10.567375 189 V 4.870933 11.529582 Total kinetic energy from orbitals= 4.958693004227D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C9H12O2|PK1615|07-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.5791531337,0.0001605442,0.1732686989|C,0.7167602741,-0.691781783 3,-0.8707402867|C,0.7166584168,0.6916351233,-0.8708724922|H,3.46730434 09,0.0000600221,-0.4833800639|H,2.8785185675,0.0002782353,1.2250415226 |O,1.7805906535,1.1440903903,-0.0940602538|O,1.7805950909,-1.143961648 9,-0.0937227776|C,-2.1155390336,-0.7787448528,-0.6082382615|C,-1.10808 03217,-1.3664230623,0.3580607476|C,-0.7858026401,-0.705864656,1.529318 8604|C,-0.7856462389,0.7055885845,1.5293980065|C,-1.107912887,1.366353 7504,0.3582586325|C,-2.115497322,0.7789352993,-0.6080700085|H,-3.11292 14905,-1.1397961473,-0.3217647071|H,-0.9707005806,-2.4453668749,0.3054 457418|H,-0.9703081146,2.4452722409,0.3057270108|H,-1.9440364816,1.171 9892218,-1.6192172993|H,-0.3189700401,1.2451125619,2.349682463|H,-0.31 92601493,-1.2455687397,2.349558915|H,0.3885136756,1.3461305847,-1.6667 271534|H,0.3888813474,-1.3464154997,-1.66659694|H,-3.1128404388,1.1399 876869,-0.321460208|H,-1.9440387615,-1.1716029808,-1.619456147||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.681e-009|RMSF=9.15 2e-006|Dipole=-0.0622066,0.0000172,-0.4251965|Quadrupole=0.4516627,-1. 7114564,1.2597938,0.0002245,2.1241963,0.0006059|PG=C01 [X(C9H12O2)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 1 hours 35 minutes 20.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:22:23 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5791531337,0.0001605442,0.1732686989 C,0,0.7167602741,-0.6917817833,-0.8707402867 C,0,0.7166584168,0.6916351233,-0.8708724922 H,0,3.4673043409,0.0000600221,-0.4833800639 H,0,2.8785185675,0.0002782353,1.2250415226 O,0,1.7805906535,1.1440903903,-0.0940602538 O,0,1.7805950909,-1.1439616489,-0.0937227776 C,0,-2.1155390336,-0.7787448528,-0.6082382615 C,0,-1.1080803217,-1.3664230623,0.3580607476 C,0,-0.7858026401,-0.705864656,1.5293188604 C,0,-0.7856462389,0.7055885845,1.5293980065 C,0,-1.107912887,1.3663537504,0.3582586325 C,0,-2.115497322,0.7789352993,-0.6080700085 H,0,-3.1129214905,-1.1397961473,-0.3217647071 H,0,-0.9707005806,-2.4453668749,0.3054457418 H,0,-0.9703081146,2.4452722409,0.3057270108 H,0,-1.9440364816,1.1719892218,-1.6192172993 H,0,-0.3189700401,1.2451125619,2.349682463 H,0,-0.3192601493,-1.2455687397,2.349558915 H,0,0.3885136756,1.3461305847,-1.6667271534 H,0,0.3888813474,-1.3464154997,-1.66659694 H,0,-3.1128404388,1.1399876869,-0.321460208 H,0,-1.9440387615,-1.1716029808,-1.619456147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.4206 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3011 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.0814 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.3929 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.3011 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(8,13) 1.5577 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(8,23) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3828 calculate D2E/DX2 analytically ! ! R17 R(9,15) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4115 calculate D2E/DX2 analytically ! ! R19 R(10,19) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R21 R(11,18) 1.0871 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.0889 calculate D2E/DX2 analytically ! ! R24 R(13,17) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(13,22) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 110.5892 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 109.8913 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 109.8895 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.5617 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.557 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.2899 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 108.9509 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 107.048 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 127.2477 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 102.2761 calculate D2E/DX2 analytically ! ! A11 A(7,2,21) 116.4627 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 88.5718 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 108.949 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 107.051 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 127.252 calculate D2E/DX2 analytically ! ! A16 A(6,3,12) 102.2697 calculate D2E/DX2 analytically ! ! A17 A(6,3,20) 116.4632 calculate D2E/DX2 analytically ! ! A18 A(12,3,20) 88.5697 calculate D2E/DX2 analytically ! ! A19 A(1,6,3) 105.8297 calculate D2E/DX2 analytically ! ! A20 A(1,7,2) 105.8274 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 112.825 calculate D2E/DX2 analytically ! ! A22 A(9,8,14) 108.0568 calculate D2E/DX2 analytically ! ! A23 A(9,8,23) 110.1658 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 109.1842 calculate D2E/DX2 analytically ! ! A25 A(13,8,23) 110.9642 calculate D2E/DX2 analytically ! ! A26 A(14,8,23) 105.323 calculate D2E/DX2 analytically ! ! A27 A(2,9,8) 94.189 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 97.3216 calculate D2E/DX2 analytically ! ! A29 A(2,9,15) 99.4764 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.6684 calculate D2E/DX2 analytically ! ! A31 A(8,9,15) 115.9469 calculate D2E/DX2 analytically ! ! A32 A(10,9,15) 119.0027 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 118.5406 calculate D2E/DX2 analytically ! ! A34 A(9,10,19) 120.1311 calculate D2E/DX2 analytically ! ! A35 A(11,10,19) 119.761 calculate D2E/DX2 analytically ! ! A36 A(10,11,12) 118.5409 calculate D2E/DX2 analytically ! ! A37 A(10,11,18) 119.7619 calculate D2E/DX2 analytically ! ! A38 A(12,11,18) 120.1311 calculate D2E/DX2 analytically ! ! A39 A(3,12,11) 97.3245 calculate D2E/DX2 analytically ! ! A40 A(3,12,13) 94.1846 calculate D2E/DX2 analytically ! ! A41 A(3,12,16) 99.4713 calculate D2E/DX2 analytically ! ! A42 A(11,12,13) 120.6685 calculate D2E/DX2 analytically ! ! A43 A(11,12,16) 119.0042 calculate D2E/DX2 analytically ! ! A44 A(13,12,16) 115.9479 calculate D2E/DX2 analytically ! ! A45 A(8,13,12) 112.8251 calculate D2E/DX2 analytically ! ! A46 A(8,13,17) 110.9635 calculate D2E/DX2 analytically ! ! A47 A(8,13,22) 109.1847 calculate D2E/DX2 analytically ! ! A48 A(12,13,17) 110.1646 calculate D2E/DX2 analytically ! ! A49 A(12,13,22) 108.0582 calculate D2E/DX2 analytically ! ! A50 A(17,13,22) 105.323 calculate D2E/DX2 analytically ! ! D1 D(4,1,6,3) 102.1107 calculate D2E/DX2 analytically ! ! D2 D(5,1,6,3) -136.1906 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,3) -17.331 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,2) -102.107 calculate D2E/DX2 analytically ! ! D5 D(5,1,7,2) 136.1985 calculate D2E/DX2 analytically ! ! D6 D(6,1,7,2) 17.3359 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,6) 0.0084 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,12) -109.8881 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,20) 148.5493 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 109.9117 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,12) 0.0153 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,20) -101.5474 calculate D2E/DX2 analytically ! ! D13 D(21,2,3,6) -148.5273 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,12) 101.5763 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,20) 0.0137 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,1) -10.7683 calculate D2E/DX2 analytically ! ! D17 D(9,2,7,1) -123.8438 calculate D2E/DX2 analytically ! ! D18 D(21,2,7,1) 141.5778 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,8) 64.5643 calculate D2E/DX2 analytically ! ! D20 D(3,2,9,10) -57.1073 calculate D2E/DX2 analytically ! ! D21 D(3,2,9,15) -178.2417 calculate D2E/DX2 analytically ! ! D22 D(7,2,9,8) 179.0432 calculate D2E/DX2 analytically ! ! D23 D(7,2,9,10) 57.3716 calculate D2E/DX2 analytically ! ! D24 D(7,2,9,15) -63.7628 calculate D2E/DX2 analytically ! ! D25 D(21,2,9,8) -64.1643 calculate D2E/DX2 analytically ! ! D26 D(21,2,9,10) 174.1641 calculate D2E/DX2 analytically ! ! D27 D(21,2,9,15) 53.0297 calculate D2E/DX2 analytically ! ! D28 D(2,3,6,1) 10.7558 calculate D2E/DX2 analytically ! ! D29 D(12,3,6,1) 123.831 calculate D2E/DX2 analytically ! ! D30 D(20,3,6,1) -141.5964 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) 57.08 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) -64.5913 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,16) 178.2155 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) -57.3951 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -179.0664 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,16) 63.7404 calculate D2E/DX2 analytically ! ! D37 D(20,3,12,11) -174.187 calculate D2E/DX2 analytically ! ! D38 D(20,3,12,13) 64.1417 calculate D2E/DX2 analytically ! ! D39 D(20,3,12,16) -53.0515 calculate D2E/DX2 analytically ! ! D40 D(13,8,9,2) -69.5294 calculate D2E/DX2 analytically ! ! D41 D(13,8,9,10) 31.5396 calculate D2E/DX2 analytically ! ! D42 D(13,8,9,15) -172.1931 calculate D2E/DX2 analytically ! ! D43 D(14,8,9,2) 169.6598 calculate D2E/DX2 analytically ! ! D44 D(14,8,9,10) -89.2711 calculate D2E/DX2 analytically ! ! D45 D(14,8,9,15) 66.9962 calculate D2E/DX2 analytically ! ! D46 D(23,8,9,2) 55.0882 calculate D2E/DX2 analytically ! ! D47 D(23,8,9,10) 156.1573 calculate D2E/DX2 analytically ! ! D48 D(23,8,9,15) -47.5754 calculate D2E/DX2 analytically ! ! D49 D(9,8,13,12) 0.0056 calculate D2E/DX2 analytically ! ! D50 D(9,8,13,17) 124.1836 calculate D2E/DX2 analytically ! ! D51 D(9,8,13,22) -120.1622 calculate D2E/DX2 analytically ! ! D52 D(14,8,13,12) 120.1711 calculate D2E/DX2 analytically ! ! D53 D(14,8,13,17) -115.6508 calculate D2E/DX2 analytically ! ! D54 D(14,8,13,22) 0.0034 calculate D2E/DX2 analytically ! ! D55 D(23,8,13,12) -124.1746 calculate D2E/DX2 analytically ! ! D56 D(23,8,13,17) 0.0035 calculate D2E/DX2 analytically ! ! D57 D(23,8,13,22) 115.6576 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,11) 66.0195 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,19) -99.675 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,11) -33.2929 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,19) 161.0127 calculate D2E/DX2 analytically ! ! D62 D(15,9,10,11) 171.1504 calculate D2E/DX2 analytically ! ! D63 D(15,9,10,19) 5.4559 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,12) 0.0067 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,18) -165.7475 calculate D2E/DX2 analytically ! ! D66 D(19,10,11,12) 165.7554 calculate D2E/DX2 analytically ! ! D67 D(19,10,11,18) 0.0012 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,3) -66.0233 calculate D2E/DX2 analytically ! ! D69 D(10,11,12,13) 33.2857 calculate D2E/DX2 analytically ! ! D70 D(10,11,12,16) -171.1504 calculate D2E/DX2 analytically ! ! D71 D(18,11,12,3) 99.6768 calculate D2E/DX2 analytically ! ! D72 D(18,11,12,13) -161.0142 calculate D2E/DX2 analytically ! ! D73 D(18,11,12,16) -5.4503 calculate D2E/DX2 analytically ! ! D74 D(3,12,13,8) 69.5243 calculate D2E/DX2 analytically ! ! D75 D(3,12,13,17) -55.0916 calculate D2E/DX2 analytically ! ! D76 D(3,12,13,22) -169.6633 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,8) -31.5455 calculate D2E/DX2 analytically ! ! D78 D(11,12,13,17) -156.1613 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,22) 89.2669 calculate D2E/DX2 analytically ! ! D80 D(16,12,13,8) 172.1801 calculate D2E/DX2 analytically ! ! D81 D(16,12,13,17) 47.5643 calculate D2E/DX2 analytically ! ! D82 D(16,12,13,22) -67.0075 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 2.579153 0.000161 0.173269 2 6 0 0.716760 -0.691782 -0.870740 3 6 0 0.716658 0.691635 -0.870872 4 1 0 3.467304 0.000060 -0.483380 5 1 0 2.878519 0.000278 1.225042 6 8 0 1.780591 1.144090 -0.094060 7 8 0 1.780595 -1.143962 -0.093723 8 6 0 -2.115539 -0.778745 -0.608238 9 6 0 -1.108080 -1.366423 0.358061 10 6 0 -0.785803 -0.705865 1.529319 11 6 0 -0.785646 0.705589 1.529398 12 6 0 -1.107913 1.366354 0.358259 13 6 0 -2.115497 0.778935 -0.608070 14 1 0 -3.112921 -1.139796 -0.321765 15 1 0 -0.970701 -2.445367 0.305446 16 1 0 -0.970308 2.445272 0.305727 17 1 0 -1.944036 1.171989 -1.619217 18 1 0 -0.318970 1.245113 2.349682 19 1 0 -0.319260 -1.245569 2.349559 20 1 0 0.388514 1.346131 -1.666727 21 1 0 0.388881 -1.346415 -1.666597 22 1 0 -3.112840 1.139988 -0.321460 23 1 0 -1.944039 -1.171603 -1.619456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244381 0.000000 3 C 2.244383 1.383417 0.000000 4 H 1.104536 2.862549 2.862600 0.000000 5 H 1.093547 3.089409 3.089412 1.807034 0.000000 6 O 1.420473 2.259512 1.392876 2.074941 2.062470 7 O 1.420562 1.392827 2.259500 2.074996 2.062489 8 C 4.822611 2.845767 3.201927 5.638286 5.376654 9 C 3.936672 2.301116 3.012566 4.848654 4.302615 10 C 3.695980 2.831639 3.157739 4.757962 3.744125 11 C 3.695753 3.157615 2.831680 4.757797 3.743821 12 C 3.936389 3.012606 2.301102 4.848477 4.302222 13 C 4.822522 3.202138 2.845662 5.638250 5.376504 14 H 5.826171 3.894683 4.280344 6.680177 6.292037 15 H 4.312718 2.702961 3.751225 5.128182 4.652239 16 H 4.312168 3.751184 2.702866 5.127783 4.651516 17 H 5.004541 3.333722 2.805362 5.652093 5.720118 18 H 3.832206 3.898130 3.427950 4.890018 3.610867 19 H 3.832607 3.427878 3.898341 4.890317 3.611435 20 H 3.161664 2.212335 1.081401 3.562467 4.046451 21 H 3.161592 1.081405 2.212299 3.562259 4.046412 22 H 5.826041 4.280529 3.894603 6.680117 6.291819 23 H 5.004614 2.805469 3.333368 5.652088 5.720274 6 7 8 9 10 6 O 0.000000 7 O 2.288052 0.000000 8 C 4.375100 3.946894 0.000000 9 C 3.853766 2.932242 1.514620 0.000000 10 C 3.555850 3.067995 2.518464 1.382767 0.000000 11 C 3.068138 3.555412 2.922559 2.401922 1.411453 12 C 2.932140 3.853498 2.559468 2.732777 2.401921 13 C 3.946777 4.375114 1.557680 2.559465 2.922525 14 H 5.405039 4.898829 1.098725 2.129063 3.005044 15 H 4.540200 3.069628 2.218807 1.088927 2.134929 16 H 3.069259 4.539783 3.541352 3.814543 3.385393 17 H 4.024889 4.643667 2.203827 3.324453 3.844622 18 H 3.223389 4.010745 4.009109 3.377776 2.167312 19 H 4.011374 3.223250 3.491863 2.145439 1.087077 20 H 2.109971 3.257728 3.450475 3.701014 3.975476 21 H 3.257660 2.109926 2.777498 2.518042 3.464688 22 H 4.898714 5.404998 2.181373 3.280687 3.499666 23 H 4.643504 4.025112 1.098322 2.155772 3.387212 11 12 13 14 15 11 C 0.000000 12 C 1.382763 0.000000 13 C 2.518462 1.514621 0.000000 14 H 3.499780 3.280744 2.181366 0.000000 15 H 3.385384 3.814555 3.541355 2.585927 0.000000 16 H 2.134940 1.088926 2.218820 4.223417 4.890639 17 H 3.387208 2.155758 1.098321 2.897245 4.211529 18 H 1.087078 2.145437 3.491866 4.542090 4.268875 19 H 2.167301 3.377779 4.009071 3.866743 2.458107 20 H 3.464702 2.517989 2.777145 4.499867 4.484683 21 H 3.975502 3.701290 3.451015 3.756846 2.635358 22 H 3.005031 2.129083 1.098725 2.279784 4.223333 23 H 3.844607 3.324408 2.203837 1.746798 2.505017 16 17 18 19 20 16 H 0.000000 17 H 2.504957 0.000000 18 H 2.458125 4.289330 0.000000 19 H 4.268890 4.922974 2.490681 0.000000 20 H 2.635353 2.339524 4.079496 4.832019 0.000000 21 H 4.484903 3.433236 4.831932 4.079356 2.692546 22 H 2.586035 1.746797 3.866751 4.541950 3.756557 23 H 4.211445 2.343592 4.922949 4.289342 3.432494 21 22 23 21 H 0.000000 22 H 4.500405 0.000000 23 H 2.339935 2.897299 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587909 -0.000018 0.207136 2 6 0 -0.755994 0.691677 -0.889628 3 6 0 -0.755953 -0.691740 -0.889547 4 1 0 -3.494411 0.000021 -0.423937 5 1 0 -2.857181 0.000040 1.267012 6 8 0 -1.797336 -1.144026 -0.082662 7 8 0 -1.797236 1.144026 -0.082681 8 6 0 2.082639 0.778552 -0.707955 9 6 0 1.103149 1.366426 0.286568 10 6 0 0.814351 0.706063 1.466637 11 6 0 0.814139 -0.705390 1.466941 12 6 0 1.102875 -1.366351 0.287197 13 6 0 2.082538 -0.779128 -0.707543 14 1 0 3.087795 1.139602 -0.450076 15 1 0 0.964370 2.445368 0.237721 16 1 0 0.963785 -2.445271 0.238776 17 1 0 1.882317 -1.172331 -1.713332 18 1 0 0.371005 -1.244766 2.300275 19 1 0 0.371394 1.245915 2.299755 20 1 0 -0.450647 -1.346373 -1.694327 21 1 0 -0.450900 1.346173 -1.694607 22 1 0 3.087628 -1.140182 -0.449414 23 1 0 1.882409 1.171261 -1.713937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534411 0.9989333 0.9273246 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.890439235528 -0.000034909133 0.391430089283 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 -4.890439235528 -0.000034909133 0.391430089283 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 -4.890439235528 -0.000034909133 0.391430089283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.890439235528 -0.000034909133 0.391430089283 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.428621750958 1.307080776715 -1.681153045099 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.428621750958 1.307080776715 -1.681153045099 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.428621750958 1.307080776715 -1.681153045099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.428621750958 1.307080776715 -1.681153045099 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428544091846 -1.307198317760 -1.681000447216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.428544091846 -1.307198317760 -1.681000447216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.428544091846 -1.307198317760 -1.681000447216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428544091846 -1.307198317760 -1.681000447216 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.603480546781 0.000039541053 -0.801125657958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.603480546781 0.000039541053 -0.801125657958 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -5.399290526221 0.000076073544 2.394306291728 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -5.399290526221 0.000076073544 2.394306291728 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -3.396472254335 -2.161895994693 -0.156208397791 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 O6 Shell 18 SP 3 bf 51 - 54 -3.396472254335 -2.161895994693 -0.156208397791 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 O6 Shell 19 SP 1 bf 55 - 58 -3.396472254335 -2.161895994693 -0.156208397791 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -3.396472254335 -2.161895994693 -0.156208397791 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 -3.396284459422 2.161895779884 -0.156245168652 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 O7 Shell 22 SP 3 bf 66 - 69 -3.396284459422 2.161895779884 -0.156245168652 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 O7 Shell 23 SP 1 bf 70 - 73 -3.396284459422 2.161895779884 -0.156245168652 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 -3.396284459422 2.161895779884 -0.156245168652 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 3.935617158768 1.471249880994 -1.337841668126 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 C8 Shell 26 SP 3 bf 81 - 84 3.935617158768 1.471249880994 -1.337841668126 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 C8 Shell 27 SP 1 bf 85 - 88 3.935617158768 1.471249880994 -1.337841668126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 3.935617158768 1.471249880994 -1.337841668126 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 2.084649881527 2.582170139958 0.541535365354 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 30 SP 3 bf 96 - 99 2.084649881527 2.582170139958 0.541535365354 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 31 SP 1 bf 100 - 103 2.084649881527 2.582170139958 0.541535365354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 2.084649881527 2.582170139958 0.541535365354 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 1.538901168486 1.334265977981 2.771542851569 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 1.538901168486 1.334265977981 2.771542851569 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 1.538901168486 1.334265977981 2.771542851569 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 1.538901168486 1.334265977981 2.771542851569 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 1.538500188096 -1.332994024574 2.772116855853 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 C11 Shell 38 SP 3 bf 126 - 129 1.538500188096 -1.332994024574 2.772116855853 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 C11 Shell 39 SP 1 bf 130 - 133 1.538500188096 -1.332994024574 2.772116855853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 1.538500188096 -1.332994024574 2.772116855853 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 140 - 140 2.084131657845 -2.582029478765 0.542723765644 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 42 SP 3 bf 141 - 144 2.084131657845 -2.582029478765 0.542723765644 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 43 SP 1 bf 145 - 148 2.084131657845 -2.582029478765 0.542723765644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 149 - 154 2.084131657845 -2.582029478765 0.542723765644 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 155 - 155 3.935426244453 -1.472338917945 -1.337062414892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 46 SP 3 bf 156 - 159 3.935426244453 -1.472338917945 -1.337062414892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 47 SP 1 bf 160 - 163 3.935426244453 -1.472338917945 -1.337062414892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 164 - 169 3.935426244453 -1.472338917945 -1.337062414892 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 170 - 170 5.835086059264 2.153535777758 -0.850520135401 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 171 - 171 5.835086059264 2.153535777758 -0.850520135401 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 1.822395856816 4.621074882222 0.449227591466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 1.822395856816 4.621074882222 0.449227591466 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.821289173111 -4.620893425104 0.451221729077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.821289173111 -4.620893425104 0.451221729077 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 3.557063223012 -2.215384113790 -3.237728907040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 3.557063223012 -2.215384113790 -3.237728907040 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.701098221447 -2.352266466396 4.346889737341 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.701098221447 -2.352266466396 4.346889737341 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.701833340657 2.354438955474 4.345906517050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.701833340657 2.354438955474 4.345906517050 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.851599684485 -2.544276501982 -3.201814594876 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.851599684485 -2.544276501982 -3.201814594876 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -0.852077716819 2.543898201250 -3.202342556292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -0.852077716819 2.543898201250 -3.202342556292 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.834771992370 -2.154631158951 -0.849268533522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.834771992370 -2.154631158951 -0.849268533522 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.557236992633 2.213363188563 -3.238871064252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.557236992633 2.213363188563 -3.238871064252 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1330951800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo TS opt freq TS B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586514 A.U. after 1 cycles NFock= 1 Conv=0.67D-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 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.96D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23676 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76108 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50069 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39753 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35123 -0.34581 Alpha occ. eigenvalues -- -0.32846 -0.32252 -0.31725 -0.27465 -0.19649 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11968 0.13056 0.13382 0.14569 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17163 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48734 0.50574 0.53042 Alpha virt. eigenvalues -- 0.53413 0.54683 0.57018 0.57365 0.58246 Alpha virt. eigenvalues -- 0.58290 0.60597 0.62647 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68026 0.69177 0.72548 0.73815 0.74699 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81295 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84785 0.84912 0.85917 0.86660 0.88235 Alpha virt. eigenvalues -- 0.88804 0.89109 0.89726 0.90404 0.91947 Alpha virt. eigenvalues -- 0.95059 0.96226 0.97338 0.98560 1.01128 Alpha virt. eigenvalues -- 1.05338 1.07618 1.12032 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14813 1.19958 1.20301 1.25155 1.28987 Alpha virt. eigenvalues -- 1.31425 1.32931 1.39990 1.41502 1.44135 Alpha virt. eigenvalues -- 1.46292 1.48670 1.53312 1.56399 1.58420 Alpha virt. eigenvalues -- 1.62893 1.64408 1.67974 1.73250 1.74688 Alpha virt. eigenvalues -- 1.75978 1.79222 1.85797 1.87084 1.89386 Alpha virt. eigenvalues -- 1.89861 1.94413 1.96131 1.96316 1.98887 Alpha virt. eigenvalues -- 2.01330 2.01547 2.02321 2.05934 2.07782 Alpha virt. eigenvalues -- 2.09870 2.11352 2.18112 2.18356 2.23787 Alpha virt. eigenvalues -- 2.26189 2.27838 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41458 2.44862 2.45988 2.46404 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55033 2.59074 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67412 2.69191 2.70155 2.75481 Alpha virt. eigenvalues -- 2.76746 2.80341 2.88873 2.89685 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13757 4.01176 4.12439 4.12770 Alpha virt. eigenvalues -- 4.22308 4.28841 4.36074 4.37985 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60322 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23676 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00002 0.00036 0.04865 -0.00053 0.00000 3 2PX 0.00001 0.00027 0.00093 0.00014 0.00000 4 2PY -0.00044 0.00002 0.00000 0.00000 -0.00006 5 2PZ 0.00000 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00014 -0.00277 -0.01346 0.00269 0.00001 7 3PX -0.00004 -0.00082 -0.00021 0.00125 0.00000 8 3PY 0.00118 -0.00006 0.00000 0.00000 -0.00003 9 3PZ 0.00001 0.00011 0.00041 -0.00116 0.00000 10 4XX 0.00001 0.00015 -0.00874 0.00018 0.00000 11 4YY 0.00002 0.00038 -0.00875 0.00004 0.00000 12 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 13 4XY -0.00019 0.00001 0.00000 0.00000 0.00004 14 4XZ 0.00000 -0.00006 -0.00006 -0.00017 0.00000 15 4YZ 0.00006 0.00000 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70059 0.70381 17 2S -0.00014 0.00026 -0.00037 0.03453 0.03569 18 2PX 0.00021 -0.00015 -0.00006 -0.00042 -0.00032 19 2PY -0.00008 0.00013 0.00013 0.00028 -0.00006 20 2PZ -0.00017 0.00015 0.00003 0.00052 0.00061 21 3S 0.00156 -0.00140 0.00100 -0.00723 -0.01892 22 3PX -0.00105 0.00043 -0.00084 -0.00005 -0.00002 23 3PY 0.00044 -0.00051 -0.00051 -0.00056 0.00447 24 3PZ 0.00095 -0.00042 0.00071 -0.00059 -0.00249 25 4XX -0.00008 0.00006 0.00012 -0.00637 -0.00612 26 4YY -0.00014 0.00000 -0.00003 -0.00642 -0.00591 27 4ZZ -0.00007 0.00000 -0.00006 -0.00633 -0.00609 28 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00004 29 4XZ 0.00006 -0.00004 -0.00017 -0.00020 -0.00020 30 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70347 -0.70094 32 2S 0.00017 0.00024 -0.00037 0.03467 -0.03555 33 2PX -0.00022 -0.00013 -0.00006 -0.00042 0.00032 34 2PY -0.00009 -0.00012 -0.00013 -0.00028 -0.00007 35 2PZ 0.00018 0.00013 0.00003 0.00052 -0.00061 36 3S -0.00170 -0.00123 0.00100 -0.00731 0.01889 37 3PX 0.00108 0.00032 -0.00084 -0.00005 0.00002 38 3PY 0.00049 0.00047 0.00051 0.00054 0.00447 39 3PZ -0.00099 -0.00032 0.00071 -0.00060 0.00249 40 4XX 0.00009 0.00005 0.00012 -0.00639 0.00610 41 4YY 0.00014 -0.00002 -0.00003 -0.00644 0.00588 42 4ZZ 0.00006 -0.00001 -0.00006 -0.00636 0.00606 43 4XY 0.00004 0.00007 -0.00004 0.00009 0.00004 44 4XZ -0.00006 -0.00004 -0.00017 -0.00020 0.00020 45 4YZ -0.00003 -0.00007 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00001 0.00013 -0.00010 -0.00021 0.00000 47 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 48 5 H 1S 0.00001 0.00017 -0.00017 -0.00001 0.00000 49 2S 0.00001 0.00014 0.00248 0.00024 0.00000 50 6 O 1S 0.73745 0.66455 -0.00006 -0.00003 0.00013 51 2S 0.01908 0.01729 0.00005 0.00011 0.00031 52 2PX 0.00010 0.00007 0.00010 -0.00010 0.00007 53 2PY 0.00067 0.00057 0.00000 0.00004 0.00003 54 2PZ -0.00023 -0.00021 -0.00005 0.00003 -0.00003 55 3S 0.00995 0.00861 0.00094 -0.00007 -0.00324 56 3PX 0.00027 0.00016 -0.00058 0.00043 -0.00052 57 3PY 0.00023 0.00032 -0.00045 -0.00072 -0.00023 58 3PZ -0.00021 -0.00007 0.00039 0.00015 0.00001 59 4XX -0.00611 -0.00550 -0.00014 -0.00015 0.00034 60 4YY -0.00613 -0.00557 -0.00049 -0.00001 0.00036 61 4ZZ -0.00613 -0.00545 0.00005 -0.00005 0.00033 62 4XY 0.00003 0.00002 0.00025 -0.00004 0.00016 63 4XZ 0.00001 0.00003 0.00017 0.00031 -0.00037 64 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 65 7 O 1S -0.66454 0.73746 -0.00006 -0.00003 -0.00013 66 2S -0.01718 0.01918 0.00005 0.00011 -0.00031 67 2PX -0.00009 0.00008 0.00010 -0.00010 -0.00007 68 2PY 0.00060 -0.00063 0.00000 -0.00004 0.00003 69 2PZ 0.00021 -0.00023 -0.00005 0.00003 0.00003 70 3S -0.00900 0.00960 0.00094 -0.00009 0.00324 71 3PX -0.00025 0.00018 -0.00058 0.00043 0.00052 72 3PY 0.00019 -0.00034 0.00045 0.00072 -0.00023 73 3PZ 0.00020 -0.00009 0.00039 0.00015 -0.00001 74 4XX 0.00551 -0.00610 -0.00014 -0.00015 -0.00034 75 4YY 0.00552 -0.00618 -0.00049 -0.00001 -0.00036 76 4ZZ 0.00553 -0.00606 0.00005 -0.00005 -0.00033 77 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 78 4XZ -0.00001 0.00003 0.00017 0.00030 0.00037 79 4YZ 0.00001 -0.00001 0.00004 -0.00014 -0.00014 80 8 C 1S -0.00002 0.00001 -0.00002 -0.00007 -0.00005 81 2S -0.00011 0.00008 -0.00005 -0.00009 -0.00007 82 2PX 0.00002 0.00001 0.00004 0.00013 0.00014 83 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 84 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 85 3S 0.00080 -0.00053 0.00003 0.00021 -0.00052 86 3PX -0.00042 0.00022 -0.00022 -0.00031 -0.00031 87 3PY -0.00016 -0.00006 -0.00017 0.00004 0.00019 88 3PZ 0.00012 -0.00012 0.00006 -0.00028 -0.00052 89 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 90 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 91 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 92 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 93 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 94 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 95 9 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 96 2S 0.00010 -0.00010 0.00008 -0.00040 -0.00093 97 2PX 0.00002 -0.00004 -0.00004 0.00006 0.00005 98 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 99 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 100 3S -0.00084 0.00060 -0.00054 0.00142 0.00418 101 3PX -0.00003 0.00014 0.00018 -0.00077 -0.00117 102 3PY 0.00036 -0.00023 0.00037 -0.00027 -0.00133 103 3PZ 0.00013 -0.00029 -0.00029 -0.00005 0.00027 104 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 105 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 106 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 107 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 108 4XZ 0.00001 0.00000 0.00002 0.00008 0.00009 109 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 110 10 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 111 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 112 2PX 0.00005 -0.00005 0.00004 0.00009 0.00005 113 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 114 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00014 115 3S 0.00096 -0.00015 0.00055 0.00021 0.00042 116 3PX -0.00009 0.00003 -0.00004 -0.00015 -0.00041 117 3PY -0.00028 0.00004 0.00012 -0.00018 -0.00110 118 3PZ -0.00032 0.00011 -0.00013 -0.00010 0.00054 119 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 120 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 121 4ZZ -0.00003 0.00002 0.00001 -0.00014 -0.00013 122 4XY 0.00002 0.00001 -0.00001 0.00004 0.00008 123 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 124 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 125 11 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 126 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 127 2PX -0.00006 -0.00004 0.00004 0.00009 -0.00005 128 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 129 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 130 3S -0.00097 -0.00004 0.00056 0.00021 -0.00042 131 3PX 0.00010 0.00002 -0.00004 -0.00015 0.00041 132 3PY -0.00029 -0.00001 -0.00012 0.00018 -0.00110 133 3PZ 0.00032 0.00007 -0.00013 -0.00010 -0.00054 134 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 135 4YY 0.00004 0.00003 -0.00001 -0.00013 0.00013 136 4ZZ 0.00003 0.00002 0.00001 -0.00014 0.00013 137 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 138 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 139 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 140 12 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 141 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 142 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 143 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 144 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 145 3S 0.00090 0.00051 -0.00054 0.00143 -0.00417 146 3PX 0.00005 0.00014 0.00018 -0.00077 0.00116 147 3PY 0.00038 0.00019 -0.00038 0.00028 -0.00133 148 3PZ -0.00016 -0.00028 -0.00029 -0.00005 -0.00027 149 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 150 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 151 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 152 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 153 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 154 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 155 13 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 156 2S 0.00011 0.00007 -0.00005 -0.00009 0.00007 157 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 158 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 159 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 160 3S -0.00085 -0.00044 0.00003 0.00021 0.00052 161 3PX 0.00044 0.00018 -0.00022 -0.00031 0.00031 162 3PY -0.00015 0.00008 0.00017 -0.00004 0.00019 163 3PZ -0.00013 -0.00011 0.00006 -0.00029 0.00052 164 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 165 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 166 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 167 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 168 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 169 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 170 14 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 171 2S 0.00010 -0.00002 0.00011 0.00031 0.00036 172 15 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 173 2S -0.00006 0.00004 -0.00012 -0.00010 -0.00006 174 16 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 175 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 176 17 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 177 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 178 18 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 179 2S -0.00006 -0.00002 -0.00005 -0.00014 0.00013 180 19 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 181 2S 0.00005 -0.00002 -0.00005 -0.00014 -0.00013 182 20 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 183 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 184 21 H 1S -0.00001 0.00011 0.00006 -0.00027 -0.00008 185 2S 0.00007 0.00007 0.00031 0.00163 0.00089 186 22 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 187 2S -0.00010 -0.00001 0.00011 0.00031 -0.00036 188 23 H 1S -0.00006 0.00003 -0.00002 -0.00003 -0.00004 189 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16918 1 1 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 2 2S -0.00007 0.00000 0.00000 0.00007 0.00000 3 2PX -0.00001 0.00000 0.00000 0.00009 -0.00002 4 2PY 0.00000 0.00002 0.00007 0.00000 0.00000 5 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 6 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 7 3PX 0.00007 0.00000 -0.00001 -0.00014 0.00051 8 3PY 0.00000 -0.00010 -0.00034 0.00002 0.00000 9 3PZ -0.00023 0.00000 -0.00002 -0.00047 0.00033 10 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 11 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 12 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 13 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 14 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 2 C 1S 0.00001 0.00002 -0.00021 -0.00010 0.00001 17 2S -0.00010 0.00020 -0.00135 -0.00049 -0.00027 18 2PX -0.00011 0.00009 -0.00016 -0.00008 -0.00007 19 2PY -0.00003 0.00006 -0.00008 0.00005 0.00017 20 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 21 3S 0.00045 -0.00068 0.00986 0.00196 0.00076 22 3PX 0.00068 -0.00175 0.00020 0.00035 -0.00033 23 3PY 0.00016 -0.00022 -0.00197 0.00071 -0.00043 24 3PZ -0.00043 0.00128 0.00401 0.00061 0.00097 25 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 26 4YY -0.00007 0.00013 -0.00026 -0.00013 -0.00014 27 4ZZ -0.00012 0.00011 -0.00021 -0.00010 -0.00016 28 4XY 0.00004 0.00003 -0.00004 0.00006 -0.00003 29 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 30 4YZ -0.00005 0.00004 -0.00001 0.00008 0.00006 31 3 C 1S 0.00001 -0.00002 0.00019 -0.00012 0.00001 32 2S -0.00010 -0.00020 0.00129 -0.00062 -0.00027 33 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 34 2PY 0.00003 0.00006 -0.00008 -0.00005 -0.00017 35 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 36 3S 0.00045 0.00068 -0.00962 0.00294 0.00076 37 3PX 0.00068 0.00175 -0.00016 0.00037 -0.00033 38 3PY -0.00016 -0.00022 -0.00203 -0.00051 0.00043 39 3PZ -0.00043 -0.00128 -0.00392 0.00101 0.00097 40 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 41 4YY -0.00007 -0.00013 0.00025 -0.00016 -0.00014 42 4ZZ -0.00012 -0.00011 0.00020 -0.00012 -0.00016 43 4XY -0.00004 0.00003 -0.00004 -0.00006 0.00003 44 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00006 45 4YZ 0.00005 0.00004 -0.00002 -0.00008 -0.00006 46 4 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 47 2S -0.00007 0.00000 -0.00001 -0.00017 0.00029 48 5 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 49 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 50 6 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 51 2S -0.00013 -0.00022 -0.00054 0.00029 0.00025 52 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 53 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 54 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 55 3S 0.00063 0.00137 0.00355 -0.00167 -0.00144 56 3PX 0.00021 0.00035 0.00146 -0.00054 -0.00017 57 3PY 0.00010 0.00014 0.00051 -0.00021 -0.00052 58 3PZ -0.00013 -0.00028 -0.00045 0.00034 0.00010 59 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00009 60 4YY -0.00008 -0.00015 -0.00031 0.00015 0.00000 61 4ZZ -0.00007 -0.00012 -0.00033 0.00022 0.00014 62 4XY 0.00004 0.00004 0.00008 -0.00002 -0.00003 63 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 64 4YZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 65 7 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 66 2S -0.00013 0.00022 0.00056 0.00024 0.00025 67 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 68 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 69 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 70 3S 0.00063 -0.00137 -0.00370 -0.00130 -0.00144 71 3PX 0.00021 -0.00035 -0.00151 -0.00040 -0.00017 72 3PY -0.00011 0.00014 0.00053 0.00015 0.00052 73 3PZ -0.00013 0.00028 0.00049 0.00030 0.00010 74 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 75 4YY -0.00008 0.00015 0.00032 0.00012 0.00000 76 4ZZ -0.00007 0.00012 0.00035 0.00018 0.00014 77 4XY -0.00004 0.00004 0.00008 0.00001 0.00003 78 4XZ -0.00003 0.00003 0.00005 0.00002 0.00003 79 4YZ 0.00002 -0.00003 -0.00002 0.00001 0.00000 80 8 C 1S 0.69549 -0.68697 -0.14448 -0.09877 0.00025 81 2S 0.03488 -0.03512 -0.00798 -0.00514 -0.00017 82 2PX -0.00009 0.00014 -0.00013 0.00007 -0.00002 83 2PY 0.00002 0.00006 -0.00008 0.00000 0.00004 84 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 85 3S -0.00983 0.01797 0.01312 0.00393 0.00051 86 3PX 0.00048 -0.00111 -0.00257 -0.00094 -0.00003 87 3PY -0.00103 -0.00254 -0.00155 0.00065 0.00004 88 3PZ -0.00032 0.00046 0.00317 0.00084 0.00041 89 4XX -0.00632 0.00596 0.00116 0.00075 -0.00004 90 4YY -0.00662 0.00589 0.00108 0.00081 -0.00005 91 4ZZ -0.00632 0.00599 0.00107 0.00071 -0.00004 92 4XY 0.00006 0.00001 0.00015 0.00012 -0.00001 93 4XZ 0.00008 -0.00010 0.00005 0.00007 -0.00006 94 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 95 9 C 1S 0.10593 -0.13895 0.72238 0.65859 -0.01370 96 2S 0.00516 -0.00700 0.03761 0.03296 -0.00088 97 2PX -0.00010 -0.00003 -0.00015 -0.00003 -0.00002 98 2PY 0.00007 0.00006 -0.00052 -0.00010 0.00007 99 2PZ 0.00007 0.00009 -0.00021 -0.00009 -0.00022 100 3S 0.00061 -0.00022 -0.02353 -0.01169 0.00248 101 3PX 0.00119 -0.00127 -0.00034 -0.00002 -0.00029 102 3PY -0.00040 0.00038 0.00692 0.00084 -0.00054 103 3PZ -0.00131 0.00139 -0.00021 0.00032 0.00130 104 4XX -0.00118 0.00141 -0.00620 -0.00607 0.00008 105 4YY -0.00100 0.00131 -0.00602 -0.00584 0.00013 106 4ZZ -0.00115 0.00134 -0.00609 -0.00587 -0.00004 107 4XY 0.00003 -0.00001 -0.00004 -0.00003 0.00000 108 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 109 4YZ -0.00007 0.00007 -0.00002 -0.00008 0.00003 110 10 C 1S 0.00171 -0.00236 0.01363 0.01272 0.70070 111 2S -0.00016 0.00012 0.00040 0.00032 0.03484 112 2PX -0.00008 0.00004 -0.00012 -0.00007 -0.00014 113 2PY 0.00005 0.00007 -0.00012 -0.00008 0.00011 114 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 115 3S 0.00109 -0.00156 0.00952 0.00261 -0.00780 116 3PX 0.00017 -0.00023 0.00202 0.00032 0.00012 117 3PY 0.00018 -0.00036 -0.00023 0.00050 -0.00068 118 3PZ -0.00066 0.00122 -0.00513 -0.00113 0.00108 119 4XX -0.00012 0.00009 -0.00015 -0.00020 -0.00669 120 4YY -0.00005 0.00011 -0.00025 -0.00018 -0.00674 121 4ZZ -0.00008 0.00007 -0.00020 -0.00022 -0.00658 122 4XY -0.00003 0.00006 -0.00004 -0.00002 -0.00002 123 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 124 4YZ -0.00004 -0.00002 0.00011 0.00016 0.00001 125 11 C 1S 0.00170 0.00236 -0.01229 0.01403 0.70288 126 2S -0.00016 -0.00012 -0.00037 0.00036 0.03495 127 2PX -0.00008 -0.00004 0.00011 -0.00009 -0.00014 128 2PY -0.00005 0.00007 -0.00011 0.00010 -0.00011 129 2PZ 0.00013 0.00012 0.00004 0.00013 -0.00024 130 3S 0.00108 0.00156 -0.00921 0.00355 -0.00786 131 3PX 0.00017 0.00023 -0.00198 0.00052 0.00012 132 3PY -0.00018 -0.00036 -0.00028 -0.00048 0.00067 133 3PZ -0.00065 -0.00122 0.00499 -0.00164 0.00108 134 4XX -0.00012 -0.00009 0.00013 -0.00021 -0.00671 135 4YY -0.00005 -0.00011 0.00024 -0.00021 -0.00676 136 4ZZ -0.00008 -0.00007 0.00018 -0.00024 -0.00660 137 4XY 0.00003 0.00006 -0.00004 0.00002 0.00002 138 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 139 4YZ 0.00004 -0.00001 0.00009 -0.00017 -0.00001 140 12 C 1S 0.10527 0.13914 -0.65274 0.72772 -0.01374 141 2S 0.00513 0.00700 -0.03412 0.03657 -0.00088 142 2PX -0.00010 0.00002 0.00014 -0.00005 -0.00002 143 2PY -0.00007 0.00006 -0.00051 0.00015 -0.00007 144 2PZ 0.00007 -0.00009 0.00020 -0.00011 -0.00022 145 3S 0.00062 0.00023 0.02224 -0.01399 0.00249 146 3PX 0.00118 0.00127 0.00033 -0.00005 -0.00029 147 3PY 0.00040 0.00038 0.00680 -0.00153 0.00054 148 3PZ -0.00131 -0.00139 0.00024 0.00030 0.00130 149 4XX -0.00118 -0.00141 0.00556 -0.00666 0.00008 150 4YY -0.00100 -0.00131 0.00540 -0.00642 0.00013 151 4ZZ -0.00114 -0.00134 0.00547 -0.00645 -0.00004 152 4XY -0.00003 -0.00001 -0.00003 0.00003 0.00000 153 4XZ 0.00006 0.00009 0.00000 -0.00013 0.00003 154 4YZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 155 13 C 1S 0.69269 0.68985 0.13377 -0.11252 0.00025 156 2S 0.03473 0.03527 0.00742 -0.00591 -0.00017 157 2PX -0.00009 -0.00014 0.00013 0.00005 -0.00002 158 2PY -0.00002 0.00006 -0.00008 0.00001 -0.00004 159 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 160 3S -0.00976 -0.01801 -0.01265 0.00522 0.00051 161 3PX 0.00048 0.00111 0.00246 -0.00119 -0.00003 162 3PY 0.00104 -0.00254 -0.00161 -0.00049 -0.00004 163 3PZ -0.00032 -0.00046 -0.00307 0.00115 0.00041 164 4XX -0.00629 -0.00599 -0.00107 0.00086 -0.00004 165 4YY -0.00660 -0.00592 -0.00099 0.00091 -0.00005 166 4ZZ -0.00630 -0.00601 -0.00099 0.00081 -0.00004 167 4XY -0.00006 0.00001 0.00014 -0.00013 0.00001 168 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 169 4YZ 0.00004 0.00000 -0.00013 0.00012 -0.00001 170 14 H 1S -0.00012 -0.00015 -0.00042 -0.00009 -0.00005 171 2S 0.00182 -0.00185 -0.00031 -0.00015 -0.00015 172 15 H 1S -0.00011 0.00008 -0.00017 -0.00008 -0.00003 173 2S 0.00042 -0.00025 0.00034 0.00164 0.00004 174 16 H 1S -0.00011 -0.00008 0.00016 -0.00010 -0.00003 175 2S 0.00042 0.00025 -0.00018 0.00167 0.00004 176 17 H 1S -0.00009 0.00026 0.00025 -0.00008 0.00001 177 2S 0.00193 0.00211 0.00015 -0.00032 0.00023 178 18 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 179 2S 0.00027 0.00029 -0.00096 0.00028 0.00137 180 19 H 1S -0.00001 0.00001 0.00005 -0.00008 -0.00030 181 2S 0.00027 -0.00028 0.00098 0.00019 0.00137 182 20 H 1S -0.00006 -0.00024 0.00013 -0.00013 0.00007 183 2S -0.00057 -0.00085 -0.00059 -0.00019 0.00049 184 21 H 1S -0.00006 0.00024 -0.00015 -0.00012 0.00007 185 2S -0.00057 0.00085 0.00057 -0.00025 0.00049 186 22 H 1S -0.00012 0.00015 0.00041 -0.00013 -0.00005 187 2S 0.00181 0.00186 0.00029 -0.00018 -0.00015 188 23 H 1S -0.00009 -0.00026 -0.00026 -0.00005 0.00001 189 2S 0.00193 -0.00210 -0.00018 -0.00030 0.00023 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83058 -0.76108 1 1 C 1S 0.00000 -0.08379 0.00001 0.01969 0.11339 2 2S 0.00000 0.16131 -0.00002 -0.04073 -0.23762 3 2PX 0.00000 0.07993 0.00000 -0.00553 0.00195 4 2PY 0.00001 -0.00002 0.12924 0.00000 0.00001 5 2PZ 0.00000 -0.03324 0.00000 0.00180 -0.01813 6 3S 0.00000 0.02818 -0.00001 -0.02452 -0.16899 7 3PX 0.00000 -0.01394 0.00000 0.00166 0.01305 8 3PY -0.00014 0.00000 0.00703 0.00000 0.00000 9 3PZ 0.00000 0.00245 0.00000 0.00090 -0.00529 10 4XX 0.00000 0.00386 0.00000 0.00089 0.00639 11 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 12 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 13 4XY -0.00001 0.00000 0.02358 0.00000 0.00000 14 4XZ 0.00000 -0.00741 0.00000 0.00020 -0.00307 15 4YZ -0.00003 0.00000 -0.00926 0.00000 0.00000 16 2 C 1S -0.00004 -0.05690 -0.04431 -0.02680 -0.12476 17 2S -0.00045 0.10584 0.08761 0.05408 0.25046 18 2PX -0.00004 -0.06058 -0.06093 0.01602 -0.01405 19 2PY -0.00002 -0.00989 0.04421 -0.01434 -0.07149 20 2PZ -0.00021 0.04382 0.04510 0.00181 -0.00956 21 3S 0.00396 0.03634 -0.01197 0.03268 0.17748 22 3PX -0.00118 0.00347 0.02172 0.00391 0.00558 23 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 24 3PZ 0.00246 -0.00645 -0.03019 -0.00114 -0.00914 25 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01043 26 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 27 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 28 4XY -0.00005 -0.00187 -0.00594 0.00004 0.00010 29 4XZ -0.00010 -0.01133 -0.01154 0.00049 -0.00502 30 4YZ -0.00003 0.00107 0.00373 -0.00095 -0.00227 31 3 C 1S 0.00004 -0.05690 0.04429 -0.02680 -0.12477 32 2S 0.00045 0.10584 -0.08757 0.05409 0.25049 33 2PX 0.00004 -0.06059 0.06092 0.01601 -0.01406 34 2PY -0.00002 0.00989 0.04420 0.01434 0.07147 35 2PZ 0.00021 0.04381 -0.04509 0.00181 -0.00956 36 3S -0.00396 0.03633 0.01199 0.03268 0.17749 37 3PX 0.00118 0.00348 -0.02172 0.00391 0.00558 38 3PY -0.00190 -0.00075 0.01849 0.00248 0.00957 39 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 40 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 41 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 42 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 43 4XY -0.00005 0.00187 -0.00593 -0.00004 -0.00010 44 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00503 45 4YZ -0.00003 -0.00107 0.00372 0.00095 0.00227 46 4 H 1S 0.00000 0.02521 0.00000 -0.00995 -0.06748 47 2S 0.00000 -0.00135 0.00000 -0.00091 -0.01200 48 5 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07839 49 2S 0.00000 0.00200 0.00000 -0.00171 -0.01786 50 6 O 1S -0.00001 -0.13070 0.15224 0.00874 0.01666 51 2S -0.00011 0.28294 -0.33387 -0.02044 -0.03952 52 2PX 0.00005 0.01172 -0.01914 0.02293 0.13345 53 2PY 0.00003 0.08698 -0.06064 -0.00894 -0.03456 54 2PZ 0.00005 -0.02450 0.03109 -0.00869 -0.08491 55 3S 0.00135 0.28636 -0.35990 -0.02060 -0.04324 56 3PX 0.00044 0.00340 -0.01862 0.01058 0.06056 57 3PY 0.00022 0.05251 -0.03653 -0.00389 -0.01469 58 3PZ -0.00039 -0.01123 0.02089 -0.00435 -0.03985 59 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 60 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 61 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 62 4XY 0.00003 -0.00207 -0.00029 0.00232 0.01288 63 4XZ -0.00001 -0.00669 0.00750 -0.00055 -0.00490 64 4YZ -0.00004 -0.00204 0.00256 -0.00086 -0.00751 65 7 O 1S 0.00001 -0.13069 -0.15225 0.00874 0.01668 66 2S 0.00011 0.28290 0.33390 -0.02045 -0.03955 67 2PX -0.00005 0.01173 0.01915 0.02293 0.13342 68 2PY 0.00003 -0.08697 -0.06064 0.00894 0.03454 69 2PZ -0.00005 -0.02451 -0.03112 -0.00869 -0.08490 70 3S -0.00135 0.28633 0.35993 -0.02061 -0.04329 71 3PX -0.00044 0.00340 0.01862 0.01058 0.06055 72 3PY 0.00022 -0.05251 -0.03653 0.00389 0.01469 73 3PZ 0.00039 -0.01123 -0.02090 -0.00435 -0.03984 74 4XX -0.00007 -0.00064 0.00054 0.00086 0.00155 75 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 76 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 77 4XY 0.00003 0.00207 -0.00029 -0.00232 -0.01288 78 4XZ 0.00001 -0.00669 -0.00750 -0.00055 -0.00490 79 4YZ -0.00004 0.00204 0.00256 0.00086 0.00751 80 8 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 81 2S -0.00018 0.00221 0.00292 0.15996 -0.03375 82 2PX 0.00002 -0.00109 -0.00093 -0.02347 -0.00351 83 2PY -0.00003 -0.00046 0.00039 -0.01947 0.00478 84 2PZ -0.00008 0.00003 -0.00028 0.02745 -0.00889 85 3S 0.00038 -0.00405 -0.01572 0.11480 -0.03570 86 3PX 0.00003 0.00390 0.00929 -0.00065 0.00035 87 3PY -0.00019 0.00020 0.00659 -0.00433 -0.00036 88 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 89 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 90 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 91 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 92 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 93 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 94 4YZ -0.00005 0.00008 0.00013 0.00008 0.00002 95 9 C 1S -0.01340 -0.00220 -0.00284 -0.09083 0.01507 96 2S -0.00064 0.00217 0.00019 0.16945 -0.02978 97 2PX -0.00005 -0.00174 -0.00174 0.01464 -0.01409 98 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 99 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01499 100 3S 0.00373 0.00810 0.02415 0.13003 -0.01716 101 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 102 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 103 3PZ 0.00114 -0.00202 0.00117 -0.00367 -0.00733 104 4XX 0.00013 0.00013 0.00000 -0.00595 0.00188 105 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 106 4ZZ -0.00013 -0.00034 -0.00064 -0.00008 -0.00054 107 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 108 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 109 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 110 10 C 1S 0.70317 -0.00162 -0.00106 -0.09183 0.02765 111 2S 0.03568 0.00205 0.00129 0.17563 -0.05301 112 2PX -0.00008 -0.00094 -0.00080 0.01143 -0.00581 113 2PY -0.00029 -0.00019 0.00087 -0.02829 0.01095 114 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00537 115 3S -0.01695 0.00146 -0.00884 0.10902 -0.03559 116 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 117 3PY 0.00339 -0.00003 0.00000 -0.00133 0.00319 118 3PZ 0.00281 0.00032 0.00615 -0.00076 0.00016 119 4XX -0.00646 0.00009 0.00023 -0.00845 0.00268 120 4YY -0.00608 -0.00009 -0.00037 0.00290 -0.00093 121 4ZZ -0.00632 -0.00015 -0.00023 0.00103 0.00080 122 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 123 4XZ -0.00013 0.00023 0.00022 -0.00448 0.00189 124 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 125 11 C 1S -0.70099 -0.00162 0.00106 -0.09183 0.02765 126 2S -0.03557 0.00205 -0.00129 0.17564 -0.05300 127 2PX 0.00008 -0.00094 0.00080 0.01144 -0.00581 128 2PY -0.00029 0.00019 0.00087 0.02826 -0.01095 129 2PZ 0.00030 -0.00123 0.00064 -0.05057 0.00537 130 3S 0.01692 0.00147 0.00884 0.10902 -0.03559 131 3PX 0.00026 -0.00114 0.00280 -0.00083 -0.00033 132 3PY 0.00339 0.00004 -0.00001 0.00133 -0.00319 133 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 134 4XX 0.00644 0.00009 -0.00023 -0.00844 0.00268 135 4YY 0.00606 -0.00009 0.00037 0.00290 -0.00093 136 4ZZ 0.00630 -0.00015 0.00023 0.00103 0.00080 137 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 138 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 139 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 140 12 C 1S 0.01336 -0.00220 0.00284 -0.09083 0.01506 141 2S 0.00064 0.00217 -0.00019 0.16946 -0.02977 142 2PX 0.00005 -0.00174 0.00174 0.01465 -0.01409 143 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 144 2PZ 0.00010 -0.00015 0.00041 0.01666 -0.01498 145 3S -0.00372 0.00810 -0.02415 0.13003 -0.01715 146 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 147 3PY -0.00115 0.00311 -0.01141 0.01294 0.00027 148 3PZ -0.00113 -0.00203 -0.00116 -0.00368 -0.00733 149 4XX -0.00013 0.00013 0.00000 -0.00595 0.00188 150 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 151 4ZZ 0.00013 -0.00034 0.00064 -0.00008 -0.00054 152 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 153 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 154 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 155 13 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01845 156 2S 0.00018 0.00221 -0.00292 0.15996 -0.03375 157 2PX -0.00002 -0.00109 0.00093 -0.02347 -0.00351 158 2PY -0.00003 0.00046 0.00039 0.01949 -0.00479 159 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00888 160 3S -0.00038 -0.00405 0.01573 0.11481 -0.03569 161 3PX -0.00003 0.00390 -0.00930 -0.00065 0.00035 162 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 163 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 164 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 165 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 166 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 167 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 168 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 169 4YZ -0.00005 -0.00008 0.00013 -0.00008 -0.00002 170 14 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 171 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 172 15 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 173 2S 0.00002 0.00151 0.00347 0.00571 -0.00021 174 16 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 175 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 176 17 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 177 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 178 18 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 179 2S -0.00081 0.00016 0.00072 0.00135 -0.00329 180 19 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 181 2S 0.00081 0.00016 -0.00072 0.00135 -0.00329 182 20 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06954 183 2S -0.00108 -0.00543 0.01045 0.00405 0.01114 184 21 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 185 2S 0.00108 -0.00543 -0.01045 0.00404 0.01113 186 22 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 187 2S 0.00009 -0.00141 0.00301 0.00393 -0.00228 188 23 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 189 2S 0.00024 0.00037 0.00023 0.00578 0.00201 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 -0.00900 0.00000 -0.12549 0.00000 0.00000 2 2S 0.01868 -0.00001 0.26473 0.00001 0.00000 3 2PX -0.00189 0.00000 -0.08975 0.00000 0.00000 4 2PY 0.00000 -0.02032 0.00002 0.19033 -0.10910 5 2PZ -0.00113 0.00000 0.02923 0.00001 -0.00001 6 3S 0.01547 -0.00001 0.24904 0.00001 0.00000 7 3PX -0.00179 0.00000 -0.03687 0.00000 0.00000 8 3PY 0.00000 -0.00352 0.00001 0.04986 -0.02950 9 3PZ -0.00125 0.00000 0.00539 0.00000 0.00000 10 4XX -0.00069 0.00000 -0.00320 0.00000 0.00000 11 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 12 4ZZ -0.00017 0.00000 0.00619 0.00000 0.00000 13 4XY 0.00000 -0.00231 0.00000 0.01679 -0.00946 14 4XZ -0.00006 0.00000 0.00307 0.00000 0.00000 15 4YZ 0.00000 0.00097 0.00000 -0.00343 0.00233 16 2 C 1S 0.00174 -0.01292 -0.06743 0.08859 -0.04505 17 2S -0.00364 0.02432 0.13625 -0.18310 0.09141 18 2PX 0.00413 0.01292 0.08220 0.01896 -0.01234 19 2PY 0.00113 0.01631 -0.14873 -0.12247 0.06184 20 2PZ -0.00958 0.00038 -0.09436 0.01958 0.00093 21 3S -0.00389 0.03255 0.12087 -0.17184 0.10195 22 3PX 0.00273 0.00415 0.02110 -0.01078 -0.00584 23 3PY -0.00055 -0.00231 -0.02742 -0.02801 0.01134 24 3PZ -0.00227 0.00540 -0.02663 0.01793 0.00340 25 4XX 0.00085 -0.00050 -0.01164 0.00358 -0.00224 26 4YY -0.00005 -0.00106 0.00676 0.00670 -0.00340 27 4ZZ -0.00072 -0.00001 -0.00619 -0.00038 0.00093 28 4XY 0.00031 0.00114 0.00834 0.00290 -0.00203 29 4XZ -0.00024 0.00031 0.00654 0.00766 -0.00383 30 4YZ -0.00009 -0.00037 -0.00738 0.00400 -0.00080 31 3 C 1S 0.00174 0.01291 -0.06743 -0.08859 0.04504 32 2S -0.00364 -0.02430 0.13625 0.18308 -0.09140 33 2PX 0.00413 -0.01292 0.08221 -0.01895 0.01234 34 2PY -0.00113 0.01632 0.14872 -0.12250 0.06184 35 2PZ -0.00958 -0.00039 -0.09436 -0.01956 -0.00095 36 3S -0.00389 -0.03253 0.12087 0.17183 -0.10193 37 3PX 0.00273 -0.00415 0.02110 0.01078 0.00584 38 3PY 0.00055 -0.00230 0.02742 -0.02802 0.01134 39 3PZ -0.00226 -0.00541 -0.02663 -0.01793 -0.00340 40 4XX 0.00085 0.00050 -0.01164 -0.00357 0.00224 41 4YY -0.00005 0.00106 0.00676 -0.00670 0.00340 42 4ZZ -0.00072 0.00001 -0.00619 0.00037 -0.00093 43 4XY -0.00031 0.00114 -0.00834 0.00290 -0.00203 44 4XZ -0.00024 -0.00031 0.00654 -0.00767 0.00383 45 4YZ 0.00009 -0.00037 0.00738 0.00400 -0.00080 46 4 H 1S 0.00636 0.00000 0.11737 0.00001 0.00000 47 2S 0.00074 0.00000 0.03372 0.00000 0.00000 48 5 H 1S 0.00564 0.00000 0.11789 0.00001 0.00000 49 2S 0.00070 0.00000 0.03919 0.00001 0.00000 50 6 O 1S -0.00040 -0.00740 0.06977 0.02363 -0.01390 51 2S 0.00085 0.01624 -0.16287 -0.05585 0.03078 52 2PX -0.01219 -0.01777 -0.10122 0.18253 -0.10742 53 2PY 0.00340 0.00706 0.08532 -0.05069 0.02960 54 2PZ 0.00148 0.00513 0.04042 -0.12291 0.06203 55 3S 0.00175 0.02374 -0.21443 -0.06849 0.05030 56 3PX -0.00513 -0.00621 -0.04073 0.08550 -0.04735 57 3PY 0.00170 0.00426 0.04646 -0.02021 0.01413 58 3PZ -0.00044 0.00186 0.01493 -0.06000 0.02637 59 4XX -0.00036 -0.00108 0.00066 0.00272 -0.00228 60 4YY 0.00037 0.00002 0.00964 -0.00354 0.00126 61 4ZZ -0.00015 -0.00088 -0.00013 0.00462 -0.00293 62 4XY -0.00100 -0.00056 -0.00459 0.00757 -0.00417 63 4XZ -0.00018 0.00028 -0.00005 -0.00574 0.00245 64 4YZ 0.00006 0.00012 -0.00058 -0.00441 0.00207 65 7 O 1S -0.00040 0.00740 0.06977 -0.02364 0.01391 66 2S 0.00086 -0.01624 -0.16286 0.05587 -0.03079 67 2PX -0.01219 0.01777 -0.10122 -0.18253 0.10741 68 2PY -0.00340 0.00706 -0.08531 -0.05068 0.02959 69 2PZ 0.00148 -0.00514 0.04042 0.12294 -0.06205 70 3S 0.00176 -0.02374 -0.21441 0.06852 -0.05032 71 3PX -0.00513 0.00621 -0.04073 -0.08549 0.04735 72 3PY -0.00171 0.00426 -0.04645 -0.02021 0.01413 73 3PZ -0.00044 -0.00187 0.01493 0.06002 -0.02638 74 4XX -0.00036 0.00108 0.00066 -0.00272 0.00228 75 4YY 0.00037 -0.00002 0.00964 0.00354 -0.00126 76 4ZZ -0.00016 0.00088 -0.00013 -0.00462 0.00293 77 4XY 0.00100 -0.00056 0.00459 0.00757 -0.00417 78 4XZ -0.00018 -0.00028 -0.00005 0.00574 -0.00245 79 4YZ -0.00006 0.00012 0.00058 -0.00441 0.00207 80 8 C 1S -0.11055 -0.06889 0.01226 0.03385 0.09285 81 2S 0.21312 0.13378 -0.02383 -0.06984 -0.18774 82 2PX 0.01339 -0.02893 -0.01597 -0.00125 -0.01618 83 2PY -0.03717 0.06704 0.00486 -0.03458 -0.09420 84 2PZ -0.01862 0.03267 -0.00231 0.01863 0.01655 85 3S 0.18638 0.10957 -0.02841 -0.05976 -0.18470 86 3PX 0.00303 -0.00106 -0.00733 -0.00240 -0.00798 87 3PY -0.00610 0.01619 -0.00043 -0.01315 -0.03913 88 3PZ -0.00680 0.00447 -0.00204 0.00849 0.01281 89 4XX -0.00239 0.00239 0.00072 -0.00103 -0.00229 90 4YY 0.00371 -0.00769 -0.00059 0.00380 0.01030 91 4ZZ -0.00301 0.00348 0.00014 -0.00024 -0.00213 92 4XY 0.00093 -0.00242 -0.00011 -0.00032 -0.00186 93 4XZ 0.00305 -0.00336 -0.00019 -0.00217 -0.00332 94 4YZ -0.00125 0.00257 0.00009 0.00182 0.00214 95 9 C 1S 0.01110 -0.12384 -0.00143 -0.02151 -0.01650 96 2S -0.02086 0.24000 0.00195 0.04467 0.03338 97 2PX 0.05206 0.01856 -0.00996 -0.01809 -0.08353 98 2PY 0.01248 -0.00644 -0.00240 -0.00629 -0.00161 99 2PZ -0.09375 0.01781 -0.00585 0.08475 0.12355 100 3S -0.02237 0.20502 0.00935 0.04169 0.03901 101 3PX 0.00829 0.00453 -0.00047 -0.00315 -0.02179 102 3PY 0.00893 -0.00113 -0.00471 0.00028 -0.00143 103 3PZ -0.01619 -0.00331 -0.00343 0.02838 0.02669 104 4XX 0.00488 -0.00730 -0.00114 -0.00471 -0.00493 105 4YY -0.00067 -0.00066 0.00007 0.00062 0.00076 106 4ZZ -0.00140 -0.00083 -0.00008 0.00136 0.00140 107 4XY -0.00412 -0.00285 0.00111 0.00092 0.00272 108 4XZ -0.00257 -0.00642 0.00095 -0.00053 0.00399 109 4YZ 0.00795 -0.00210 0.00051 -0.00338 -0.00515 110 10 C 1S 0.10623 -0.06310 0.00400 -0.04890 -0.06522 111 2S -0.20695 0.12603 -0.00652 0.09937 0.13353 112 2PX 0.01159 0.01279 -0.00191 0.00073 -0.01190 113 2PY 0.05074 0.07621 0.00059 0.06268 0.08425 114 2PZ 0.00456 -0.05690 -0.00505 -0.01338 -0.01734 115 3S -0.14961 0.07285 -0.00992 0.07543 0.09777 116 3PX 0.00587 -0.00392 -0.00028 -0.00556 -0.00886 117 3PY 0.00539 0.02419 0.00030 0.01640 0.03204 118 3PZ -0.00676 0.00812 0.00103 0.01119 0.01439 119 4XX 0.00960 -0.00422 0.00026 -0.00313 -0.00405 120 4YY -0.00498 -0.00622 0.00001 -0.00456 -0.00596 121 4ZZ 0.00307 0.00540 0.00065 0.00168 0.00265 122 4XY 0.00112 0.00055 0.00029 -0.00067 -0.00208 123 4XZ 0.00307 -0.00449 0.00056 -0.00308 -0.00267 124 4YZ -0.00148 -0.00491 0.00012 -0.00014 -0.00035 125 11 C 1S 0.10624 0.06309 0.00399 0.04890 0.06522 126 2S -0.20696 -0.12601 -0.00651 -0.09937 -0.13353 127 2PX 0.01157 -0.01278 -0.00191 -0.00072 0.01192 128 2PY -0.05073 0.07624 -0.00060 0.06269 0.08426 129 2PZ 0.00459 0.05686 -0.00505 0.01336 0.01730 130 3S -0.14962 -0.07284 -0.00992 -0.07542 -0.09778 131 3PX 0.00587 0.00393 -0.00028 0.00556 0.00887 132 3PY -0.00539 0.02419 -0.00029 0.01639 0.03203 133 3PZ -0.00676 -0.00813 0.00103 -0.01120 -0.01441 134 4XX 0.00960 0.00422 0.00026 0.00313 0.00405 135 4YY -0.00497 0.00622 0.00001 0.00456 0.00596 136 4ZZ 0.00307 -0.00540 0.00065 -0.00168 -0.00265 137 4XY -0.00112 0.00055 -0.00029 -0.00067 -0.00208 138 4XZ 0.00307 0.00449 0.00056 0.00308 0.00268 139 4YZ 0.00148 -0.00492 -0.00012 -0.00014 -0.00035 140 12 C 1S 0.01112 0.12383 -0.00143 0.02151 0.01651 141 2S -0.02090 -0.24000 0.00196 -0.04467 -0.03338 142 2PX 0.05206 -0.01857 -0.00996 0.01809 0.08354 143 2PY -0.01253 -0.00644 0.00240 -0.00633 -0.00168 144 2PZ -0.09375 -0.01779 -0.00585 -0.08475 -0.12355 145 3S -0.02240 -0.20502 0.00935 -0.04170 -0.03901 146 3PX 0.00829 -0.00453 -0.00047 0.00316 0.02179 147 3PY -0.00894 -0.00113 0.00471 0.00027 -0.00145 148 3PZ -0.01618 0.00332 -0.00342 -0.02838 -0.02669 149 4XX 0.00488 0.00730 -0.00114 0.00471 0.00493 150 4YY -0.00068 0.00066 0.00007 -0.00062 -0.00076 151 4ZZ -0.00140 0.00084 -0.00008 -0.00136 -0.00139 152 4XY 0.00412 -0.00285 -0.00111 0.00092 0.00272 153 4XZ -0.00258 0.00642 0.00095 0.00053 -0.00399 154 4YZ -0.00795 -0.00210 -0.00051 -0.00338 -0.00515 155 13 C 1S -0.11054 0.06890 0.01226 -0.03385 -0.09285 156 2S 0.21311 -0.13381 -0.02383 0.06983 0.18775 157 2PX 0.01340 0.02894 -0.01597 0.00124 0.01617 158 2PY 0.03717 0.06701 -0.00486 -0.03459 -0.09420 159 2PZ -0.01864 -0.03270 -0.00231 -0.01861 -0.01651 160 3S 0.18637 -0.10960 -0.02841 0.05975 0.18470 161 3PX 0.00303 0.00106 -0.00733 0.00240 0.00798 162 3PY 0.00609 0.01618 0.00043 -0.01315 -0.03914 163 3PZ -0.00681 -0.00447 -0.00204 -0.00848 -0.01279 164 4XX -0.00239 -0.00240 0.00072 0.00103 0.00229 165 4YY 0.00372 0.00769 -0.00059 -0.00380 -0.01030 166 4ZZ -0.00301 -0.00348 0.00014 0.00024 0.00213 167 4XY -0.00093 -0.00241 0.00011 -0.00032 -0.00186 168 4XZ 0.00305 0.00336 -0.00019 0.00218 0.00332 169 4YZ 0.00125 0.00256 -0.00009 0.00182 0.00214 170 14 H 1S 0.06862 0.04510 -0.01416 -0.02937 -0.08854 171 2S 0.01635 0.00859 -0.00340 -0.01126 -0.03286 172 15 H 1S -0.00367 0.07761 0.00070 0.01229 0.01472 173 2S -0.00328 0.01834 -0.00130 0.00158 0.00671 174 16 H 1S -0.00368 -0.07761 0.00070 -0.01229 -0.01472 175 2S -0.00328 -0.01834 -0.00130 -0.00158 -0.00672 176 17 H 1S 0.07127 -0.04461 -0.00442 0.04111 0.09008 177 2S 0.01671 -0.01068 0.00244 0.01932 0.03174 178 18 H 1S -0.06029 -0.03698 -0.00390 -0.04672 -0.06492 179 2S -0.01166 -0.00208 -0.00250 -0.01556 -0.01989 180 19 H 1S -0.06029 0.03698 -0.00390 0.04672 0.06492 181 2S -0.01166 0.00209 -0.00250 0.01556 0.01989 182 20 H 1S 0.00349 -0.01587 0.05608 0.11136 -0.04968 183 2S 0.00438 -0.00904 0.01646 0.04728 -0.01852 184 21 H 1S 0.00349 0.01587 0.05608 -0.11136 0.04969 185 2S 0.00438 0.00904 0.01647 -0.04728 0.01853 186 22 H 1S 0.06861 -0.04511 -0.01416 0.02936 0.08854 187 2S 0.01635 -0.00859 -0.00340 0.01126 0.03286 188 23 H 1S 0.07127 0.04460 -0.00442 -0.04111 -0.09008 189 2S 0.01671 0.01068 0.00244 -0.01931 -0.03174 21 22 23 24 25 O O O O O Eigenvalues -- -0.58529 -0.52881 -0.50069 -0.49470 -0.47085 1 1 C 1S -0.00169 0.00800 0.00618 -0.00293 0.00000 2 2S 0.00472 -0.01625 -0.01173 0.00568 0.00000 3 2PX -0.01517 0.20378 0.11748 0.04169 0.00000 4 2PY 0.00000 0.00000 -0.00004 0.00001 -0.09022 5 2PZ 0.01696 -0.04298 0.34145 -0.05945 -0.00007 6 3S 0.00452 -0.03588 -0.02024 0.00546 0.00000 7 3PX -0.00585 0.06427 0.04591 0.01738 0.00000 8 3PY 0.00000 0.00000 -0.00001 0.00000 -0.03622 9 3PZ 0.00686 -0.01506 0.14609 -0.02857 -0.00003 10 4XX -0.00153 0.01015 -0.00514 0.00337 0.00000 11 4YY 0.00064 0.00082 0.00163 -0.00070 0.00000 12 4ZZ 0.00033 -0.00859 0.00264 -0.00255 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 14 4XZ 0.00153 -0.01015 -0.00346 -0.00243 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 16 2 C 1S 0.00881 0.00678 -0.00870 0.00118 0.00727 17 2S -0.01985 -0.01227 0.01793 -0.00209 -0.01257 18 2PX 0.02566 -0.05774 0.10472 -0.03572 -0.06158 19 2PY 0.04659 -0.21742 -0.01428 -0.03979 -0.01433 20 2PZ 0.00647 0.13482 0.04014 0.00956 0.05801 21 3S -0.00693 -0.03720 0.02143 -0.00963 -0.02718 22 3PX 0.00771 -0.01421 0.04874 -0.01166 -0.01896 23 3PY 0.01444 -0.06584 -0.00113 -0.01151 -0.00623 24 3PZ 0.00647 0.04204 0.02310 0.00173 0.00903 25 4XX 0.00114 0.00187 -0.01051 0.00123 0.00206 26 4YY -0.00083 -0.00059 0.00177 0.00001 -0.00143 27 4ZZ 0.00139 -0.00466 0.00661 -0.00176 -0.00026 28 4XY -0.00099 0.00714 -0.00139 0.00408 -0.00666 29 4XZ 0.00105 -0.00106 -0.00002 -0.00121 -0.00358 30 4YZ 0.00077 -0.00165 -0.00162 0.00002 0.00634 31 3 C 1S 0.00881 0.00678 -0.00870 0.00118 -0.00726 32 2S -0.01986 -0.01227 0.01793 -0.00210 0.01256 33 2PX 0.02566 -0.05777 0.10474 -0.03573 0.06159 34 2PY -0.04658 0.21744 0.01428 0.03979 -0.01432 35 2PZ 0.00648 0.13480 0.04011 0.00958 -0.05797 36 3S -0.00693 -0.03719 0.02146 -0.00964 0.02716 37 3PX 0.00770 -0.01421 0.04874 -0.01167 0.01897 38 3PY -0.01443 0.06585 0.00115 0.01151 -0.00622 39 3PZ 0.00647 0.04204 0.02311 0.00174 -0.00902 40 4XX 0.00114 0.00187 -0.01051 0.00123 -0.00206 41 4YY -0.00083 -0.00060 0.00177 0.00001 0.00143 42 4ZZ 0.00139 -0.00465 0.00661 -0.00175 0.00025 43 4XY 0.00099 -0.00713 0.00138 -0.00408 -0.00666 44 4XZ 0.00105 -0.00106 -0.00002 -0.00121 0.00358 45 4YZ -0.00077 0.00165 0.00162 -0.00003 0.00634 46 4 H 1S 0.00257 -0.07560 -0.15179 0.00245 0.00002 47 2S 0.00191 -0.05462 -0.09218 -0.00230 0.00001 48 5 H 1S 0.00992 -0.05258 0.14687 -0.03179 -0.00004 49 2S 0.00326 -0.03540 0.09044 -0.01687 -0.00003 50 6 O 1S -0.00714 0.03100 -0.01204 0.01352 0.00507 51 2S 0.01760 -0.07135 0.02261 -0.03025 -0.01043 52 2PX -0.00052 0.02470 0.07629 -0.00490 -0.09822 53 2PY -0.02708 0.20565 -0.02748 0.06720 0.01477 54 2PZ 0.01273 0.03917 0.21130 -0.02017 0.04794 55 3S 0.01961 -0.10269 0.05800 -0.05103 -0.02824 56 3PX -0.00319 0.02180 0.04764 0.00039 -0.05230 57 3PY -0.01600 0.12146 -0.01150 0.03845 0.00482 58 3PZ 0.00772 0.01898 0.11922 -0.01112 0.02381 59 4XX 0.00185 -0.00788 0.00095 -0.00237 0.00100 60 4YY -0.00183 0.01783 -0.00217 0.00563 0.00138 61 4ZZ 0.00041 -0.00772 -0.00412 -0.00093 0.00027 62 4XY -0.00171 0.00925 0.00573 0.00110 -0.00433 63 4XZ -0.00005 0.00311 -0.00350 0.00140 0.00056 64 4YZ 0.00200 -0.00442 0.01510 -0.00348 0.00187 65 7 O 1S -0.00714 0.03099 -0.01204 0.01352 -0.00506 66 2S 0.01760 -0.07135 0.02261 -0.03025 0.01042 67 2PX -0.00052 0.02468 0.07635 -0.00493 0.09819 68 2PY 0.02709 -0.20564 0.02750 -0.06720 0.01472 69 2PZ 0.01271 0.03920 0.21124 -0.02016 -0.04797 70 3S 0.01962 -0.10268 0.05803 -0.05103 0.02821 71 3PX -0.00318 0.02178 0.04768 0.00037 0.05228 72 3PY 0.01600 -0.12146 0.01150 -0.03845 0.00479 73 3PZ 0.00771 0.01899 0.11919 -0.01111 -0.02383 74 4XX 0.00185 -0.00787 0.00095 -0.00237 -0.00100 75 4YY -0.00183 0.01783 -0.00217 0.00563 -0.00138 76 4ZZ 0.00041 -0.00773 -0.00412 -0.00093 -0.00028 77 4XY 0.00171 -0.00925 -0.00573 -0.00110 -0.00433 78 4XZ -0.00006 0.00311 -0.00351 0.00140 -0.00056 79 4YZ -0.00200 0.00442 -0.01510 0.00348 0.00187 80 8 C 1S 0.04070 0.00055 -0.00046 -0.00253 -0.04567 81 2S -0.08232 -0.00017 0.00105 0.00467 0.09251 82 2PX -0.08039 0.00162 -0.02421 0.06510 0.09586 83 2PY 0.07817 -0.00868 -0.00005 0.09209 0.03427 84 2PZ 0.07205 0.04599 -0.05547 -0.09600 -0.05659 85 3S -0.08201 -0.00458 0.00439 0.01096 0.12495 86 3PX -0.02708 0.00454 -0.01240 0.02436 0.04120 87 3PY 0.02370 -0.00287 0.00027 0.03839 0.01620 88 3PZ 0.02414 0.01340 -0.02139 -0.03977 -0.02438 89 4XX 0.00244 0.00037 -0.00037 0.00149 0.00162 90 4YY -0.00226 0.00009 0.00018 0.00060 -0.00757 91 4ZZ 0.00248 -0.00066 0.00083 0.00205 0.00237 92 4XY -0.00348 0.00053 -0.00023 -0.00268 0.00844 93 4XZ -0.00679 -0.00193 0.00111 0.00538 0.00581 94 4YZ 0.00370 0.00018 -0.00057 0.00210 -0.00562 95 9 C 1S -0.10190 -0.01259 0.00928 -0.00852 0.05985 96 2S 0.20613 0.02573 -0.01816 0.01986 -0.12488 97 2PX -0.00489 0.01669 -0.03676 -0.02445 0.01423 98 2PY 0.07417 -0.02935 0.01511 0.20215 -0.11459 99 2PZ -0.00525 0.01585 -0.02810 -0.00692 0.07700 100 3S 0.19023 0.02823 -0.02651 0.02164 -0.13287 101 3PX -0.00390 0.01203 -0.01481 -0.00525 0.00405 102 3PY 0.03168 -0.01518 0.01001 0.08186 -0.04978 103 3PZ -0.01129 0.00518 -0.00890 0.00103 0.04249 104 4XX -0.00824 -0.00106 0.00208 -0.00014 0.00657 105 4YY 0.00398 0.00035 0.00028 0.00246 -0.01070 106 4ZZ -0.00814 -0.00227 0.00144 0.00172 0.01136 107 4XY -0.00177 -0.00014 0.00179 0.00068 0.00208 108 4XZ 0.00022 -0.00117 0.00057 -0.00175 -0.00372 109 4YZ 0.00057 -0.00018 0.00157 0.00197 -0.00130 110 10 C 1S 0.05845 0.01090 0.00234 -0.00660 -0.06596 111 2S -0.11866 -0.02267 -0.00931 0.01361 0.13624 112 2PX 0.03660 0.02236 -0.04187 -0.07601 -0.03234 113 2PY 0.13436 0.00829 0.00176 0.11887 0.07722 114 2PZ -0.11864 -0.05577 0.02863 0.16569 0.08019 115 3S -0.10307 -0.02505 0.00650 0.02696 0.13747 116 3PX 0.01228 0.00563 -0.02132 -0.02401 -0.01679 117 3PY 0.03055 0.00052 -0.00090 0.03600 0.02320 118 3PZ -0.03834 -0.01641 0.00088 0.05351 0.04403 119 4XX 0.00366 0.00084 0.00057 0.00135 -0.00217 120 4YY -0.00402 -0.00138 -0.00072 0.00242 -0.00884 121 4ZZ 0.00655 0.00074 0.00002 0.00106 0.00152 122 4XY 0.00205 0.00071 0.00017 -0.00033 -0.00428 123 4XZ 0.00165 0.00084 0.00177 -0.00235 -0.00538 124 4YZ -0.00623 -0.00037 0.00056 -0.00215 0.01051 125 11 C 1S 0.05845 0.01090 0.00235 -0.00660 0.06596 126 2S -0.11866 -0.02268 -0.00932 0.01361 -0.13623 127 2PX 0.03657 0.02236 -0.04187 -0.07606 0.03235 128 2PY -0.13442 -0.00832 -0.00173 -0.11877 0.07720 129 2PZ -0.11858 -0.05577 0.02863 0.16574 -0.08022 130 3S -0.10307 -0.02504 0.00650 0.02698 -0.13747 131 3PX 0.01228 0.00563 -0.02132 -0.02403 0.01679 132 3PY -0.03057 -0.00052 0.00091 -0.03597 0.02318 133 3PZ -0.03833 -0.01642 0.00086 0.05352 -0.04404 134 4XX 0.00366 0.00084 0.00057 0.00135 0.00217 135 4YY -0.00402 -0.00138 -0.00072 0.00242 0.00885 136 4ZZ 0.00655 0.00074 0.00002 0.00106 -0.00153 137 4XY -0.00205 -0.00071 -0.00017 0.00033 -0.00427 138 4XZ 0.00165 0.00084 0.00177 -0.00235 0.00539 139 4YZ 0.00623 0.00037 -0.00056 0.00215 0.01050 140 12 C 1S -0.10190 -0.01259 0.00928 -0.00852 -0.05985 141 2S 0.20613 0.02572 -0.01816 0.01986 0.12489 142 2PX -0.00491 0.01670 -0.03676 -0.02449 -0.01427 143 2PY -0.07417 0.02936 -0.01513 -0.20214 -0.11462 144 2PZ -0.00522 0.01583 -0.02811 -0.00684 -0.07698 145 3S 0.19023 0.02822 -0.02652 0.02163 0.13288 146 3PX -0.00391 0.01204 -0.01482 -0.00527 -0.00407 147 3PY -0.03169 0.01517 -0.01002 -0.08186 -0.04980 148 3PZ -0.01128 0.00517 -0.00890 0.00107 -0.04248 149 4XX -0.00824 -0.00105 0.00208 -0.00014 -0.00658 150 4YY 0.00398 0.00035 0.00028 0.00246 0.01070 151 4ZZ -0.00814 -0.00227 0.00144 0.00172 -0.01136 152 4XY 0.00177 0.00014 -0.00179 -0.00068 0.00208 153 4XZ 0.00022 -0.00117 0.00057 -0.00175 0.00372 154 4YZ -0.00058 0.00018 -0.00157 -0.00197 -0.00131 155 13 C 1S 0.04070 0.00054 -0.00046 -0.00254 0.04568 156 2S -0.08231 -0.00015 0.00104 0.00468 -0.09251 157 2PX -0.08041 0.00163 -0.02422 0.06509 -0.09594 158 2PY -0.07813 0.00869 0.00003 -0.09216 0.03431 159 2PZ 0.07208 0.04598 -0.05548 -0.09596 0.05650 160 3S -0.08200 -0.00457 0.00439 0.01098 -0.12495 161 3PX -0.02709 0.00454 -0.01240 0.02436 -0.04124 162 3PY -0.02368 0.00287 -0.00028 -0.03842 0.01622 163 3PZ 0.02415 0.01340 -0.02139 -0.03975 0.02434 164 4XX 0.00245 0.00037 -0.00037 0.00149 -0.00162 165 4YY -0.00227 0.00009 0.00018 0.00060 0.00757 166 4ZZ 0.00248 -0.00066 0.00083 0.00205 -0.00237 167 4XY 0.00348 -0.00053 0.00023 0.00268 0.00843 168 4XZ -0.00679 -0.00193 0.00111 0.00538 -0.00582 169 4YZ -0.00369 -0.00018 0.00057 -0.00210 -0.00562 170 14 H 1S -0.04629 0.00435 -0.01783 0.03884 0.08952 171 2S -0.02120 0.00130 -0.01088 0.02750 0.05309 172 15 H 1S 0.11594 -0.00613 0.00294 0.11394 -0.12717 173 2S 0.05033 -0.00713 0.00326 0.06908 -0.07882 174 16 H 1S 0.11594 -0.00614 0.00295 0.11394 0.12718 175 2S 0.05033 -0.00713 0.00327 0.06907 0.07882 176 17 H 1S -0.04273 -0.02718 0.03100 0.06044 -0.06684 177 2S -0.02045 -0.02295 0.02209 0.03983 -0.03626 178 18 H 1S -0.06479 -0.03302 0.01743 0.11826 -0.12806 179 2S -0.02650 -0.02056 0.01776 0.07925 -0.07732 180 19 H 1S -0.06479 -0.03301 0.01743 0.11825 0.12806 181 2S -0.02650 -0.02056 0.01776 0.07925 0.07732 182 20 H 1S 0.00734 -0.12868 0.00794 -0.01869 0.05128 183 2S 0.00510 -0.08380 0.00865 -0.00893 0.04019 184 21 H 1S 0.00734 -0.12867 0.00791 -0.01867 -0.05129 185 2S 0.00510 -0.08379 0.00863 -0.00892 -0.04020 186 22 H 1S -0.04629 0.00436 -0.01784 0.03885 -0.08958 187 2S -0.02120 0.00131 -0.01089 0.02750 -0.05313 188 23 H 1S -0.04273 -0.02718 0.03100 0.06042 0.06688 189 2S -0.02046 -0.02295 0.02209 0.03983 0.03629 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39753 1 1 C 1S -0.01423 -0.00005 0.02213 0.00481 0.00000 2 2S 0.02954 0.00010 -0.04356 -0.01004 0.00000 3 2PX -0.14661 -0.00049 0.26764 0.01864 -0.00002 4 2PY 0.00059 -0.19258 -0.00005 0.00000 -0.03020 5 2PZ 0.16275 0.00045 -0.02316 -0.04742 0.00000 6 3S 0.03600 0.00012 -0.06235 -0.01051 0.00000 7 3PX -0.05682 -0.00019 0.09988 0.00637 -0.00001 8 3PY 0.00025 -0.08481 -0.00001 0.00000 -0.00597 9 3PZ 0.06677 0.00019 -0.00882 -0.01646 0.00000 10 4XX 0.00215 0.00001 -0.01170 -0.00168 0.00000 11 4YY -0.01758 -0.00006 0.02779 0.00656 0.00000 12 4ZZ 0.01538 0.00005 -0.01591 -0.00454 0.00000 13 4XY 0.00003 -0.00858 0.00000 0.00000 -0.00155 14 4XZ 0.00029 0.00000 -0.00578 0.00232 0.00000 15 4YZ -0.00001 0.00421 0.00000 0.00000 0.00341 16 2 C 1S -0.01988 0.03900 0.00121 0.00037 0.01173 17 2S 0.04515 -0.07657 -0.00595 -0.00410 -0.01813 18 2PX -0.06076 -0.11946 0.07436 0.03505 0.00411 19 2PY 0.00045 -0.06444 -0.00052 -0.01623 -0.00910 20 2PZ 0.04982 0.19289 -0.20313 -0.02444 0.02229 21 3S 0.05365 -0.13085 -0.00427 0.00471 -0.08513 22 3PX -0.02721 -0.03245 0.01619 0.01108 0.00800 23 3PY 0.00923 0.00146 -0.00218 -0.00683 0.02885 24 3PZ 0.01695 0.05480 -0.07790 -0.00590 0.00032 25 4XX -0.00567 0.00748 -0.00364 -0.00229 -0.00063 26 4YY 0.00143 -0.00155 0.00209 0.00056 0.00204 27 4ZZ -0.00052 -0.00159 0.00341 0.00105 0.00098 28 4XY -0.00286 -0.01268 0.00595 -0.00016 0.00031 29 4XZ -0.00214 -0.00509 0.00267 0.00240 0.00031 30 4YZ 0.00241 0.02117 -0.00408 -0.00022 0.00355 31 3 C 1S -0.01964 -0.03913 0.00119 0.00037 -0.01174 32 2S 0.04467 0.07686 -0.00591 -0.00410 0.01814 33 2PX -0.06148 0.11912 0.07442 0.03503 -0.00410 34 2PY -0.00006 -0.06446 0.00048 0.01623 -0.00907 35 2PZ 0.05097 -0.19248 -0.20316 -0.02442 -0.02227 36 3S 0.05284 0.13118 -0.00420 0.00471 0.08514 37 3PX -0.02741 0.03230 0.01621 0.01108 -0.00799 38 3PY -0.00925 0.00140 0.00218 0.00684 0.02886 39 3PZ 0.01728 -0.05466 -0.07791 -0.00590 -0.00031 40 4XX -0.00562 -0.00751 -0.00364 -0.00229 0.00063 41 4YY 0.00143 0.00157 0.00209 0.00056 -0.00203 42 4ZZ -0.00053 0.00158 0.00341 0.00105 -0.00098 43 4XY 0.00294 -0.01266 -0.00595 0.00017 0.00031 44 4XZ -0.00217 0.00507 0.00267 0.00240 -0.00031 45 4YZ -0.00254 0.02116 0.00408 0.00022 0.00355 46 4 H 1S 0.03418 0.00014 -0.14774 0.00071 0.00001 47 2S 0.02393 0.00010 -0.10842 0.00331 0.00001 48 5 H 1S 0.12957 0.00038 -0.08191 -0.03915 0.00000 49 2S 0.09074 0.00026 -0.05736 -0.03255 0.00000 50 6 O 1S 0.01021 0.01721 -0.01851 -0.00591 0.00590 51 2S -0.02364 -0.03790 0.04252 0.01224 -0.00927 52 2PX 0.12984 -0.22434 -0.19759 -0.04915 -0.02978 53 2PY -0.05504 0.03569 0.03819 -0.01558 0.03585 54 2PZ -0.02750 0.06167 0.09739 0.02815 -0.03727 55 3S -0.04541 -0.08354 0.07692 0.02607 -0.03740 56 3PX 0.06889 -0.11851 -0.10837 -0.02769 -0.02347 57 3PY -0.02784 0.01186 0.01586 -0.01335 0.01958 58 3PZ -0.00904 0.02651 0.05148 0.01713 -0.02474 59 4XX 0.00430 0.00125 -0.00751 -0.00016 0.00020 60 4YY -0.00404 0.00196 0.00337 -0.00143 0.00256 61 4ZZ 0.00296 0.00340 -0.00022 -0.00108 0.00230 62 4XY 0.00542 -0.00935 -0.00788 -0.00224 -0.00096 63 4XZ -0.00456 0.00007 0.00245 0.00178 -0.00047 64 4YZ 0.00088 0.00240 0.00406 0.00080 -0.00167 65 7 O 1S 0.01032 -0.01713 -0.01853 -0.00591 -0.00590 66 2S -0.02389 0.03773 0.04255 0.01225 0.00928 67 2PX 0.12849 0.22516 -0.19755 -0.04916 0.02979 68 2PY 0.05478 0.03599 -0.03812 0.01560 0.03589 69 2PZ -0.02717 -0.06188 0.09738 0.02818 0.03728 70 3S -0.04594 0.08320 0.07700 0.02607 0.03743 71 3PX 0.06818 0.11894 -0.10835 -0.02770 0.02348 72 3PY 0.02775 0.01201 -0.01583 0.01337 0.01960 73 3PZ -0.00890 -0.02659 0.05148 0.01714 0.02475 74 4XX 0.00431 -0.00122 -0.00751 -0.00016 -0.00019 75 4YY -0.00403 -0.00198 0.00336 -0.00143 -0.00256 76 4ZZ 0.00298 -0.00339 -0.00022 -0.00108 -0.00230 77 4XY -0.00536 -0.00938 0.00788 0.00225 -0.00096 78 4XZ -0.00456 -0.00009 0.00245 0.00178 0.00047 79 4YZ -0.00089 0.00240 -0.00406 -0.00080 -0.00168 80 8 C 1S -0.00081 0.00722 0.00408 0.00367 0.00875 81 2S 0.00138 -0.01265 -0.00954 -0.00881 -0.01490 82 2PX 0.20981 -0.00586 0.09193 0.11200 0.02579 83 2PY -0.00032 -0.00188 0.02194 -0.13300 0.01531 84 2PZ 0.13896 0.05312 0.10832 -0.16394 -0.14481 85 3S 0.00490 -0.02626 -0.00948 -0.02054 -0.06316 86 3PX 0.09158 0.00746 0.03532 0.04789 0.00819 87 3PY 0.00053 0.00938 0.00669 -0.06659 0.03969 88 3PZ 0.06138 0.01905 0.05194 -0.07196 -0.06740 89 4XX 0.00866 0.00049 0.00514 -0.00223 -0.00290 90 4YY 0.00003 0.00203 -0.00104 0.00154 0.00510 91 4ZZ -0.00720 -0.00102 -0.00403 0.00299 -0.00019 92 4XY 0.00158 -0.00105 0.00049 0.00198 -0.00143 93 4XZ 0.00240 -0.00244 0.00065 0.00408 0.00623 94 4YZ 0.00200 0.00437 0.00163 -0.00189 -0.00697 95 9 C 1S 0.00348 -0.02704 -0.00008 0.00108 0.02666 96 2S -0.00594 0.05462 0.00165 -0.00167 -0.06291 97 2PX 0.02751 0.02387 0.05387 -0.14836 -0.07353 98 2PY 0.02361 0.03907 0.01061 -0.03109 0.26783 99 2PZ 0.07853 -0.01299 0.02382 0.23034 -0.06608 100 3S -0.01503 0.07817 -0.00698 -0.01372 -0.08741 101 3PX 0.01387 0.00675 0.02310 -0.05356 -0.02932 102 3PY 0.01519 0.00845 0.01335 -0.00545 0.07493 103 3PZ 0.03215 0.00711 0.01203 0.07459 -0.03260 104 4XX 0.00549 -0.00122 0.00108 -0.00397 -0.00213 105 4YY -0.00121 0.00413 -0.00074 -0.00235 0.01220 106 4ZZ -0.00331 -0.00634 -0.00121 0.00492 -0.00201 107 4XY -0.00146 -0.00121 -0.00204 0.00381 0.00061 108 4XZ 0.00088 -0.00059 0.00109 0.00210 0.00072 109 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00284 110 10 C 1S 0.00254 0.02761 -0.00240 -0.00474 0.00868 111 2S -0.00812 -0.05884 0.00486 0.00977 -0.02297 112 2PX 0.02544 0.02545 0.03927 0.00432 -0.08801 113 2PY 0.06140 -0.03350 0.00964 0.19366 0.01388 114 2PZ -0.00821 -0.04839 0.01798 -0.17674 0.17988 115 3S -0.00179 -0.06824 0.00681 0.01262 -0.02897 116 3PX 0.01167 0.00266 0.02088 -0.00358 -0.02636 117 3PY 0.01746 -0.01948 0.00209 0.07020 0.03523 118 3PZ -0.00437 -0.01268 0.00707 -0.06672 0.03024 119 4XX 0.00168 0.00125 0.00048 -0.00201 0.00013 120 4YY -0.00109 0.00304 0.00031 -0.00312 0.00826 121 4ZZ -0.00046 -0.00162 -0.00092 0.00348 -0.00319 122 4XY -0.00029 0.00282 -0.00068 0.00043 -0.00635 123 4XZ -0.00143 0.00226 -0.00274 0.00258 0.00098 124 4YZ -0.00129 -0.00534 -0.00071 -0.00129 0.01035 125 11 C 1S 0.00274 -0.02759 -0.00239 -0.00474 -0.00868 126 2S -0.00854 0.05879 0.00485 0.00976 0.02298 127 2PX 0.02559 -0.02532 0.03927 0.00427 0.08804 128 2PY -0.06117 -0.03388 -0.00963 -0.19374 0.01380 129 2PZ -0.00852 0.04835 0.01797 -0.17665 -0.17990 130 3S -0.00227 0.06823 0.00679 0.01262 0.02898 131 3PX 0.01168 -0.00260 0.02089 -0.00360 0.02638 132 3PY -0.01734 -0.01959 -0.00209 -0.07023 0.03521 133 3PZ -0.00446 0.01266 0.00707 -0.06669 -0.03026 134 4XX 0.00169 -0.00124 0.00048 -0.00201 -0.00013 135 4YY -0.00106 -0.00305 0.00031 -0.00312 -0.00825 136 4ZZ -0.00047 0.00162 -0.00092 0.00348 0.00318 137 4XY 0.00027 0.00282 0.00067 -0.00043 -0.00635 138 4XZ -0.00141 -0.00227 -0.00274 0.00258 -0.00098 139 4YZ 0.00133 -0.00533 0.00071 0.00130 0.01036 140 12 C 1S 0.00329 0.02706 -0.00009 0.00108 -0.02666 141 2S -0.00555 -0.05465 0.00167 -0.00167 0.06291 142 2PX 0.02763 -0.02370 0.05386 -0.14836 0.07359 143 2PY -0.02388 0.03892 -0.01061 0.03122 0.26783 144 2PZ 0.07843 0.01347 0.02383 0.23031 0.06598 145 3S -0.01448 -0.07827 -0.00695 -0.01372 0.08740 146 3PX 0.01390 -0.00666 0.02310 -0.05356 0.02933 147 3PY -0.01525 0.00835 -0.01335 0.00549 0.07494 148 3PZ 0.03218 -0.00691 0.01204 0.07459 0.03257 149 4XX 0.00548 0.00125 0.00108 -0.00397 0.00213 150 4YY -0.00118 -0.00413 -0.00074 -0.00235 -0.01220 151 4ZZ -0.00336 0.00632 -0.00121 0.00491 0.00201 152 4XY 0.00146 -0.00120 0.00204 -0.00381 0.00061 153 4XZ 0.00088 0.00060 0.00109 0.00210 -0.00072 154 4YZ 0.00202 -0.00008 0.00107 0.00380 0.00285 155 13 C 1S -0.00075 -0.00722 0.00409 0.00367 -0.00875 156 2S 0.00126 0.01265 -0.00955 -0.00881 0.01489 157 2PX 0.20972 0.00717 0.09190 0.11203 -0.02577 158 2PY 0.00038 -0.00190 -0.02189 0.13290 0.01533 159 2PZ 0.13930 -0.05226 0.10834 -0.16400 0.14477 160 3S 0.00468 0.02628 -0.00950 -0.02054 0.06315 161 3PX 0.09161 -0.00689 0.03530 0.04791 -0.00818 162 3PY -0.00056 0.00937 -0.00666 0.06654 0.03970 163 3PZ 0.06151 -0.01868 0.05194 -0.07199 0.06737 164 4XX 0.00866 -0.00044 0.00514 -0.00223 0.00290 165 4YY 0.00005 -0.00202 -0.00105 0.00154 -0.00511 166 4ZZ -0.00720 0.00097 -0.00402 0.00299 0.00020 167 4XY -0.00157 -0.00106 -0.00049 -0.00198 -0.00144 168 4XZ 0.00238 0.00245 0.00065 0.00409 -0.00623 169 4YZ -0.00203 0.00436 -0.00163 0.00189 -0.00696 170 14 H 1S 0.13171 -0.00295 0.06573 0.00961 -0.01169 171 2S 0.09852 -0.00501 0.05390 0.01196 -0.00672 172 15 H 1S 0.00509 0.04746 0.00170 -0.01723 0.14876 173 2S 0.00387 0.03230 -0.00269 -0.01649 0.15128 174 16 H 1S 0.00544 -0.04742 0.00171 -0.01723 -0.14875 175 2S 0.00410 -0.03228 -0.00269 -0.01648 -0.15128 176 17 H 1S -0.09817 0.04032 -0.06512 0.05053 -0.07714 177 2S -0.07774 0.03770 -0.04255 0.04873 -0.06553 178 18 H 1S 0.00434 0.06598 0.00440 -0.02100 -0.10618 179 2S 0.00652 0.04511 0.00459 -0.02019 -0.10361 180 19 H 1S 0.00480 -0.06594 0.00442 -0.02100 0.10616 181 2S 0.00683 -0.04507 0.00461 -0.02019 0.10360 182 20 H 1S -0.01817 0.17732 0.09703 0.00890 0.02030 183 2S -0.02869 0.13960 0.07206 0.00584 0.01263 184 21 H 1S -0.01709 -0.17745 0.09698 0.00891 -0.02032 185 2S -0.02784 -0.13979 0.07203 0.00585 -0.01264 186 22 H 1S 0.13165 0.00377 0.06571 0.00961 0.01170 187 2S 0.09846 0.00563 0.05389 0.01196 0.00674 188 23 H 1S -0.09790 -0.04092 -0.06512 0.05053 0.07716 189 2S -0.07750 -0.03818 -0.04255 0.04873 0.06555 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35123 -0.34581 1 1 C 1S 0.01609 0.02995 0.00002 -0.00002 0.02289 2 2S -0.04087 -0.07407 -0.00005 0.00004 -0.05583 3 2PX -0.07047 -0.12796 -0.00006 0.00000 -0.03524 4 2PY -0.00001 -0.00001 0.07739 -0.13481 -0.00009 5 2PZ -0.05927 -0.10355 -0.00005 -0.00013 0.20377 6 3S -0.04017 -0.07740 -0.00005 0.00005 -0.07811 7 3PX -0.02300 -0.05226 -0.00003 0.00001 -0.03720 8 3PY 0.00000 0.00000 0.00730 0.00273 -0.00001 9 3PZ -0.02012 -0.02766 -0.00002 -0.00003 0.05905 10 4XX -0.00216 -0.00366 0.00000 0.00001 -0.01379 11 4YY 0.00706 0.01381 0.00001 -0.00001 0.00258 12 4ZZ -0.00452 -0.00871 -0.00001 -0.00001 0.01487 13 4XY 0.00000 0.00000 0.00322 -0.01641 -0.00001 14 4XZ 0.00715 0.01401 0.00001 0.00001 -0.01271 15 4YZ 0.00000 0.00001 -0.01706 0.01356 0.00001 16 2 C 1S -0.00534 -0.01142 -0.01227 0.01535 -0.00448 17 2S 0.01186 0.02436 0.02576 -0.03470 0.01598 18 2PX 0.06319 0.11958 -0.09596 0.08542 -0.14536 19 2PY -0.11716 -0.23054 0.00432 0.02367 -0.18095 20 2PZ 0.02578 0.04964 -0.04129 -0.07337 -0.07948 21 3S 0.02478 0.04558 0.05290 -0.07135 0.00433 22 3PX 0.03414 0.05481 -0.06071 0.00087 -0.08094 23 3PY -0.02752 -0.05937 -0.02013 0.06542 -0.05887 24 3PZ 0.00507 0.02493 -0.02715 -0.00322 -0.06465 25 4XX -0.00330 -0.00955 0.00704 -0.01074 0.00083 26 4YY 0.00438 0.00880 -0.00350 0.01018 0.00549 27 4ZZ -0.00384 -0.00627 -0.00550 0.00161 -0.01066 28 4XY -0.00344 -0.00531 -0.00403 -0.00057 -0.00014 29 4XZ 0.00491 0.00893 -0.00345 0.00605 0.00358 30 4YZ 0.00192 0.00362 -0.00540 -0.00107 0.00793 31 3 C 1S -0.00534 -0.01142 0.01226 -0.01535 -0.00449 32 2S 0.01186 0.02436 -0.02573 0.03468 0.01602 33 2PX 0.06314 0.11945 0.09606 -0.08524 -0.14548 34 2PY 0.11717 0.23056 0.00459 0.02344 0.18097 35 2PZ 0.02577 0.04959 0.04135 0.07348 -0.07948 36 3S 0.02480 0.04559 -0.05285 0.07137 0.00440 37 3PX 0.03411 0.05473 0.06076 -0.00078 -0.08095 38 3PY 0.02753 0.05938 -0.02006 0.06534 0.05894 39 3PZ 0.00507 0.02489 0.02718 0.00332 -0.06469 40 4XX -0.00330 -0.00954 -0.00705 0.01074 0.00085 41 4YY 0.00438 0.00880 0.00350 -0.01019 0.00548 42 4ZZ -0.00384 -0.00628 0.00549 -0.00159 -0.01066 43 4XY 0.00344 0.00532 -0.00403 -0.00057 0.00014 44 4XZ 0.00491 0.00893 0.00346 -0.00605 0.00358 45 4YZ -0.00192 -0.00362 -0.00540 -0.00107 -0.00793 46 4 H 1S 0.03779 0.06864 0.00003 0.00008 -0.09776 47 2S 0.04369 0.07984 0.00004 0.00007 -0.09746 48 5 H 1S -0.04898 -0.09043 -0.00006 -0.00007 0.12351 49 2S -0.03185 -0.07225 -0.00005 -0.00008 0.13816 50 6 O 1S -0.02071 -0.03800 -0.01965 0.03004 -0.01773 51 2S 0.04029 0.07514 0.03687 -0.06077 0.03504 52 2PX -0.05048 -0.09551 0.08860 0.02293 -0.07137 53 2PY -0.10206 -0.19219 -0.14346 0.33738 -0.12021 54 2PZ 0.04926 0.11001 0.22353 -0.13230 -0.10213 55 3S 0.10017 0.17956 0.09483 -0.10684 0.08837 56 3PX -0.03131 -0.06246 0.06548 0.01557 -0.05531 57 3PY -0.06373 -0.12126 -0.09094 0.22414 -0.07430 58 3PZ 0.02970 0.06848 0.14895 -0.09388 -0.06651 59 4XX 0.00132 0.00310 0.00291 -0.00205 -0.00656 60 4YY -0.00800 -0.01402 -0.00760 0.01584 -0.00857 61 4ZZ -0.00360 -0.00685 -0.00646 0.00015 0.00655 62 4XY -0.00077 -0.00114 0.00273 0.00341 0.00057 63 4XZ 0.00199 0.00374 0.00015 -0.00068 -0.00437 64 4YZ 0.00085 0.00259 0.01086 -0.01029 -0.00482 65 7 O 1S -0.02071 -0.03801 0.01961 -0.03001 -0.01777 66 2S 0.04030 0.07516 -0.03679 0.06072 0.03512 67 2PX -0.05045 -0.09540 -0.08874 -0.02277 -0.07131 68 2PY 0.10208 0.19222 -0.14326 0.33725 0.12059 69 2PZ 0.04936 0.11028 -0.22341 0.13242 -0.10186 70 3S 0.10020 0.17962 -0.09464 0.10670 0.08850 71 3PX -0.03129 -0.06238 -0.06558 -0.01546 -0.05527 72 3PY 0.06375 0.12128 -0.09081 0.22406 0.07456 73 3PZ 0.02976 0.06865 -0.14887 0.09396 -0.06631 74 4XX 0.00132 0.00310 -0.00291 0.00206 -0.00655 75 4YY -0.00800 -0.01402 0.00759 -0.01583 -0.00858 76 4ZZ -0.00360 -0.00686 0.00646 -0.00016 0.00655 77 4XY 0.00077 0.00113 0.00273 0.00341 -0.00057 78 4XZ 0.00199 0.00374 -0.00015 0.00069 -0.00437 79 4YZ -0.00086 -0.00261 0.01086 -0.01030 0.00480 80 8 C 1S -0.01875 0.01127 0.00689 0.00208 -0.00178 81 2S 0.04060 -0.02634 -0.00956 -0.00666 0.00151 82 2PX -0.08388 0.07641 0.16715 0.14336 -0.08422 83 2PY -0.19852 0.13930 0.00470 -0.00124 0.06110 84 2PZ 0.12417 -0.02480 0.11357 0.10301 -0.05852 85 3S 0.07968 -0.03232 -0.06565 -0.00155 0.01410 86 3PX -0.05124 0.03439 0.08251 0.05892 -0.04108 87 3PY -0.08019 0.06415 0.02463 0.00651 0.03079 88 3PZ 0.05450 -0.01567 0.03570 0.05113 -0.02354 89 4XX -0.00295 0.00628 0.00587 0.00633 -0.00832 90 4YY 0.00641 -0.00440 0.00262 0.00034 -0.00195 91 4ZZ -0.00881 0.00108 -0.00715 -0.00657 0.00992 92 4XY 0.00006 0.00015 0.00959 0.00889 -0.00009 93 4XZ -0.00390 0.00250 0.00325 0.00188 -0.00151 94 4YZ 0.00092 0.00023 0.00927 0.00755 -0.00008 95 9 C 1S -0.00040 0.00305 0.00569 0.00696 -0.00638 96 2S 0.00152 -0.00760 -0.01714 -0.01703 0.01793 97 2PX 0.01285 -0.01473 0.06009 0.02596 0.10678 98 2PY -0.02943 0.03139 0.12611 0.03732 -0.02177 99 2PZ -0.03663 -0.02875 0.04265 0.03902 0.07080 100 3S 0.00559 -0.00985 0.02467 -0.02032 0.00484 101 3PX -0.01383 -0.00449 0.05207 0.01228 0.05848 102 3PY -0.01080 -0.00061 0.01706 0.00503 -0.00418 103 3PZ 0.01708 -0.01243 0.03416 0.03626 0.05152 104 4XX 0.00088 0.00260 0.00102 0.00419 -0.00644 105 4YY -0.00270 0.00227 0.00597 0.00114 -0.00453 106 4ZZ 0.00052 -0.00268 -0.00611 -0.00422 0.00654 107 4XY -0.00422 0.00450 -0.00170 -0.00076 -0.00246 108 4XZ -0.00120 -0.00004 0.00078 0.00185 -0.00080 109 4YZ 0.01048 -0.00385 -0.00076 -0.00121 -0.00122 110 10 C 1S 0.01886 -0.00413 0.00774 0.00533 -0.00792 111 2S -0.04386 0.00809 -0.00948 -0.01315 0.01958 112 2PX -0.07037 -0.00827 0.01640 0.01399 0.12820 113 2PY 0.18944 -0.11926 0.00619 -0.00279 0.08255 114 2PZ 0.12419 -0.03034 0.05110 0.00128 0.01023 115 3S -0.06861 0.01612 -0.08487 -0.02845 0.00541 116 3PX -0.02683 -0.01343 0.00884 -0.00314 0.07370 117 3PY 0.05038 -0.03667 0.02489 -0.00253 0.02836 118 3PZ 0.04607 -0.01360 0.05040 0.00508 0.01501 119 4XX 0.00332 -0.00156 0.00136 0.00071 0.00004 120 4YY -0.00574 0.00241 0.00511 0.00115 -0.00060 121 4ZZ 0.00861 -0.00450 -0.00298 -0.00221 -0.00022 122 4XY -0.00132 0.00130 0.00156 0.00126 -0.00261 123 4XZ -0.00520 0.00400 -0.00151 -0.00003 -0.00542 124 4YZ 0.00237 -0.00049 0.00159 -0.00081 -0.00109 125 11 C 1S 0.01887 -0.00412 -0.00775 -0.00532 -0.00793 126 2S -0.04386 0.00809 0.00949 0.01312 0.01960 127 2PX -0.07042 -0.00823 -0.01641 -0.01417 0.12816 128 2PY -0.18937 0.11924 0.00625 -0.00266 -0.08259 129 2PZ 0.12426 -0.03033 -0.05110 -0.00129 0.01029 130 3S -0.06864 0.01604 0.08486 0.02845 0.00544 131 3PX -0.02685 -0.01341 -0.00884 0.00304 0.07370 132 3PY -0.05035 0.03663 0.02489 -0.00249 -0.02838 133 3PZ 0.04610 -0.01357 -0.05040 -0.00510 0.01502 134 4XX 0.00332 -0.00156 -0.00136 -0.00071 0.00004 135 4YY -0.00575 0.00241 -0.00510 -0.00115 -0.00060 136 4ZZ 0.00861 -0.00451 0.00297 0.00221 -0.00022 137 4XY 0.00132 -0.00129 0.00156 0.00126 0.00261 138 4XZ -0.00520 0.00400 0.00151 0.00004 -0.00542 139 4YZ -0.00236 0.00048 0.00160 -0.00081 0.00108 140 12 C 1S -0.00041 0.00306 -0.00568 -0.00695 -0.00640 141 2S 0.00153 -0.00762 0.01712 0.01701 0.01795 142 2PX 0.01288 -0.01469 -0.06008 -0.02609 0.10676 143 2PY 0.02940 -0.03155 0.12608 0.03728 0.02182 144 2PZ -0.03663 -0.02871 -0.04274 -0.03915 0.07073 145 3S 0.00562 -0.00984 -0.02468 0.02031 0.00486 146 3PX -0.01382 -0.00445 -0.05207 -0.01235 0.05846 147 3PY 0.01082 0.00059 0.01707 0.00500 0.00419 148 3PZ 0.01709 -0.01241 -0.03418 -0.03635 0.05146 149 4XX 0.00088 0.00260 -0.00102 -0.00418 -0.00645 150 4YY -0.00271 0.00228 -0.00597 -0.00113 -0.00453 151 4ZZ 0.00053 -0.00269 0.00611 0.00421 0.00655 152 4XY 0.00422 -0.00449 -0.00171 -0.00076 0.00246 153 4XZ -0.00120 -0.00003 -0.00078 -0.00185 -0.00081 154 4YZ -0.01047 0.00385 -0.00075 -0.00121 0.00122 155 13 C 1S -0.01876 0.01127 -0.00688 -0.00208 -0.00178 156 2S 0.04061 -0.02634 0.00954 0.00666 0.00152 157 2PX -0.08382 0.07652 -0.16711 -0.14325 -0.08446 158 2PY 0.19859 -0.13934 0.00465 -0.00120 -0.06113 159 2PZ 0.12410 -0.02468 -0.11359 -0.10293 -0.05866 160 3S 0.07967 -0.03238 0.06563 0.00152 0.01410 161 3PX -0.05121 0.03445 -0.08249 -0.05886 -0.04118 162 3PY 0.08021 -0.06420 0.02461 0.00653 -0.03079 163 3PZ 0.05447 -0.01563 -0.03572 -0.05111 -0.02360 164 4XX -0.00295 0.00628 -0.00587 -0.00632 -0.00834 165 4YY 0.00641 -0.00440 -0.00262 -0.00034 -0.00195 166 4ZZ -0.00881 0.00108 0.00714 0.00655 0.00993 167 4XY -0.00007 -0.00016 0.00959 0.00889 0.00011 168 4XZ -0.00390 0.00250 -0.00325 -0.00189 -0.00151 169 4YZ -0.00093 -0.00023 0.00928 0.00755 0.00010 170 14 H 1S -0.05308 0.06142 0.11844 0.10667 -0.05189 171 2S -0.04645 0.06005 0.11134 0.10377 -0.05387 172 15 H 1S -0.02110 0.01886 0.07141 0.01566 -0.02345 173 2S -0.02028 0.02642 0.07457 0.03212 -0.02579 174 16 H 1S -0.02109 0.01894 -0.07139 -0.01564 -0.02347 175 2S -0.02027 0.02652 -0.07453 -0.03210 -0.02583 176 17 H 1S -0.09377 0.02340 0.10119 0.08864 0.06544 177 2S -0.09648 0.01920 0.09980 0.08337 0.06327 178 18 H 1S 0.12061 -0.04944 -0.01529 0.01172 0.01048 179 2S 0.11933 -0.04868 -0.00097 0.00444 0.01307 180 19 H 1S 0.12062 -0.04946 0.01527 -0.01174 0.01044 181 2S 0.11934 -0.04869 0.00095 -0.00445 0.01305 182 20 H 1S -0.04799 -0.08532 -0.01201 -0.04000 -0.06528 183 2S -0.05589 -0.08501 -0.00472 -0.03841 -0.07199 184 21 H 1S -0.04798 -0.08531 0.01192 0.04007 -0.06524 185 2S -0.05587 -0.08499 0.00462 0.03850 -0.07197 186 22 H 1S -0.05305 0.06151 -0.11842 -0.10660 -0.05207 187 2S -0.04643 0.06012 -0.11131 -0.10371 -0.05405 188 23 H 1S -0.09374 0.02345 -0.10120 -0.08873 0.06530 189 2S -0.09644 0.01926 -0.09981 -0.08346 0.06313 36 37 38 39 40 O O O O O Eigenvalues -- -0.32846 -0.32252 -0.31725 -0.27465 -0.19649 1 1 C 1S 0.00000 0.00000 -0.00622 -0.00533 0.00001 2 2S -0.00001 -0.00001 0.01559 0.01466 -0.00002 3 2PX -0.00004 -0.00001 -0.00816 -0.05043 -0.00004 4 2PY -0.10184 -0.01935 0.00003 0.00001 -0.03320 5 2PZ 0.00000 -0.00001 -0.06967 -0.11488 -0.00002 6 3S -0.00002 -0.00001 0.01869 0.01754 -0.00003 7 3PX -0.00003 -0.00001 0.00537 -0.01866 0.00002 8 3PY -0.00610 0.00209 0.00001 0.00000 -0.04272 9 3PZ 0.00000 0.00000 -0.01476 -0.00292 0.00001 10 4XX 0.00000 0.00000 0.00654 0.01593 0.00001 11 4YY 0.00000 0.00000 -0.00247 -0.00583 0.00000 12 4ZZ 0.00000 0.00000 -0.00532 -0.01156 0.00000 13 4XY -0.01948 -0.00622 0.00000 0.00000 0.00523 14 4XZ 0.00000 0.00000 0.00637 0.01631 0.00001 15 4YZ -0.01354 -0.00626 0.00000 0.00000 0.00904 16 2 C 1S 0.02809 0.00915 -0.00006 -0.00737 0.00321 17 2S -0.06336 -0.02191 -0.00184 0.02128 -0.00201 18 2PX -0.06176 -0.02473 0.05211 0.06482 -0.06604 19 2PY -0.01674 -0.00573 0.06291 0.02474 0.00226 20 2PZ -0.04903 -0.01985 0.03168 0.02870 -0.08602 21 3S -0.09263 -0.02141 -0.00416 -0.00230 -0.02122 22 3PX -0.07199 -0.04402 0.03758 0.05214 -0.05123 23 3PY 0.01203 -0.00497 0.01516 0.00542 -0.04379 24 3PZ -0.01567 0.01210 0.02391 0.01893 -0.05137 25 4XX 0.00884 0.00256 -0.00148 -0.01078 -0.00787 26 4YY 0.00600 0.00211 -0.00266 0.00081 0.00127 27 4ZZ -0.01154 -0.00356 0.00437 0.00765 0.00487 28 4XY -0.01009 -0.00338 -0.00113 0.00056 -0.00409 29 4XZ 0.00530 0.00189 -0.00245 -0.00767 -0.00824 30 4YZ 0.00131 0.00023 -0.00304 -0.00174 -0.00643 31 3 C 1S -0.02810 -0.00916 -0.00004 -0.00736 -0.00320 32 2S 0.06338 0.02192 -0.00187 0.02127 0.00198 33 2PX 0.06174 0.02474 0.05209 0.06480 0.06584 34 2PY -0.01663 -0.00568 -0.06289 -0.02473 0.00232 35 2PZ 0.04906 0.01987 0.03170 0.02872 0.08586 36 3S 0.09266 0.02143 -0.00421 -0.00230 0.02114 37 3PX 0.07199 0.04403 0.03754 0.05210 0.05107 38 3PY 0.01207 -0.00497 -0.01516 -0.00541 -0.04373 39 3PZ 0.01568 -0.01209 0.02393 0.01897 0.05127 40 4XX -0.00884 -0.00256 -0.00148 -0.01078 0.00786 41 4YY -0.00599 -0.00211 -0.00266 0.00081 -0.00127 42 4ZZ 0.01153 0.00356 0.00436 0.00765 -0.00485 43 4XY -0.01009 -0.00338 0.00113 -0.00056 -0.00410 44 4XZ -0.00530 -0.00189 -0.00245 -0.00767 0.00825 45 4YZ 0.00131 0.00023 0.00304 0.00174 -0.00643 46 4 H 1S 0.00002 0.00001 0.04785 0.11333 0.00004 47 2S 0.00002 0.00001 0.05326 0.13730 0.00009 48 5 H 1S -0.00001 -0.00001 -0.04455 -0.09019 -0.00003 49 2S -0.00001 0.00000 -0.05243 -0.13781 -0.00002 50 6 O 1S 0.01643 0.00229 0.00291 -0.00340 0.00913 51 2S -0.03495 -0.00679 -0.00600 0.00398 -0.02173 52 2PX 0.15335 0.06828 0.05098 0.14018 -0.09546 53 2PY 0.22703 0.06458 0.03334 0.02716 -0.02458 54 2PZ 0.26585 0.10531 0.05285 0.18927 -0.11209 55 3S -0.05335 0.00871 -0.01070 0.03364 -0.05330 56 3PX 0.11528 0.05292 0.03705 0.10660 -0.06914 57 3PY 0.15551 0.04773 0.02443 0.03025 -0.02294 58 3PZ 0.18555 0.07192 0.03392 0.12849 -0.09011 59 4XX 0.00405 0.00094 0.00257 0.00356 0.00381 60 4YY 0.01147 0.00270 0.00179 0.00221 -0.00203 61 4ZZ -0.00767 -0.00329 -0.00291 -0.00935 -0.00003 62 4XY 0.00717 0.00339 0.00106 0.00469 -0.00350 63 4XZ -0.00203 -0.00108 0.00090 -0.00012 0.00308 64 4YZ 0.00737 0.00313 0.00243 0.00626 -0.00413 65 7 O 1S -0.01644 -0.00230 0.00292 -0.00340 -0.00914 66 2S 0.03497 0.00680 -0.00602 0.00398 0.02174 67 2PX -0.15337 -0.06830 0.05101 0.14019 0.09559 68 2PY 0.22713 0.06461 -0.03344 -0.02718 -0.02456 69 2PZ -0.26584 -0.10530 0.05292 0.18930 0.11229 70 3S 0.05342 -0.00869 -0.01073 0.03366 0.05331 71 3PX -0.11529 -0.05293 0.03708 0.10661 0.06925 72 3PY 0.15558 0.04776 -0.02450 -0.03027 -0.02292 73 3PZ -0.18555 -0.07191 0.03397 0.12850 0.09028 74 4XX -0.00406 -0.00094 0.00257 0.00355 -0.00381 75 4YY -0.01148 -0.00271 0.00179 0.00221 0.00203 76 4ZZ 0.00767 0.00329 -0.00291 -0.00935 0.00003 77 4XY 0.00717 0.00339 -0.00107 -0.00469 -0.00351 78 4XZ 0.00204 0.00108 0.00090 -0.00013 -0.00308 79 4YZ 0.00737 0.00313 -0.00243 -0.00626 -0.00414 80 8 C 1S -0.00465 0.00714 0.00600 0.00321 0.00760 81 2S 0.00902 -0.01882 -0.01693 -0.00825 -0.01060 82 2PX -0.15293 0.11080 -0.03079 -0.01512 -0.06444 83 2PY 0.00861 -0.01626 0.26996 -0.06320 0.01229 84 2PZ -0.00304 -0.21045 0.02777 -0.04123 -0.04984 85 3S 0.02724 -0.04950 -0.00459 -0.01194 -0.08241 86 3PX -0.08220 0.06675 -0.02643 -0.01010 -0.03325 87 3PY -0.00281 -0.00702 0.13436 -0.04402 0.02245 88 3PZ -0.00676 -0.11144 0.02323 0.00288 -0.01923 89 4XX -0.00659 -0.00251 0.00613 -0.00782 -0.01452 90 4YY 0.00017 -0.00074 -0.01200 0.00201 0.00377 91 4ZZ 0.00369 0.00670 0.00848 0.00560 0.01197 92 4XY -0.00938 0.00665 0.00336 -0.00079 -0.00419 93 4XZ -0.00404 0.00618 -0.00162 0.00110 0.00057 94 4YZ -0.00061 -0.01335 -0.00239 0.00168 -0.00092 95 9 C 1S -0.00831 -0.00159 -0.00140 0.01294 0.01335 96 2S 0.02228 -0.00059 0.00835 -0.02453 -0.02678 97 2PX 0.07253 -0.14619 0.06570 0.10774 0.26170 98 2PY -0.02897 0.02822 -0.19002 0.06200 0.08047 99 2PZ -0.07342 0.21869 0.01472 0.07728 0.14963 100 3S 0.00845 0.04624 -0.01565 -0.06977 -0.05651 101 3PX 0.03483 -0.05215 0.02139 0.06687 0.21438 102 3PY -0.00698 -0.02671 -0.05529 0.06267 0.03315 103 3PZ -0.03594 0.08813 0.01112 0.04906 0.11538 104 4XX -0.00402 -0.00652 0.00653 -0.00235 -0.00660 105 4YY -0.00127 0.00333 -0.02105 0.00185 0.00182 106 4ZZ 0.00331 0.00153 0.01063 0.00494 0.00609 107 4XY -0.00195 0.00372 0.00366 -0.00536 -0.00225 108 4XZ -0.00270 0.00274 -0.00448 0.01141 0.00600 109 4YZ 0.00262 -0.00791 0.00112 -0.00084 -0.00136 110 10 C 1S -0.00562 -0.00160 0.00440 -0.00855 -0.00571 111 2S 0.01403 0.01629 -0.01510 0.00724 0.01368 112 2PX 0.00117 0.05404 -0.01188 0.26888 0.18930 113 2PY 0.00341 0.01733 0.21744 0.00209 0.02684 114 2PZ 0.05926 -0.19793 -0.01171 0.08577 0.03626 115 3S 0.01909 -0.08276 -0.00604 0.06366 -0.02568 116 3PX 0.01693 0.00129 -0.00420 0.17109 0.12804 117 3PY 0.00364 0.04636 0.07764 0.00610 0.05781 118 3PZ 0.01868 -0.02450 -0.01531 0.04368 0.05444 119 4XX -0.00034 -0.00213 0.00234 0.00031 0.00260 120 4YY -0.00066 0.00099 -0.00965 0.00104 0.00290 121 4ZZ 0.00205 -0.00375 0.00974 -0.00653 -0.00803 122 4XY -0.00033 0.00446 -0.00060 -0.00713 0.01348 123 4XZ -0.00395 0.00628 -0.00529 -0.00253 -0.00678 124 4YZ 0.00525 -0.01617 0.00471 -0.00518 0.00060 125 11 C 1S 0.00561 0.00160 0.00440 -0.00855 0.00570 126 2S -0.01402 -0.01629 -0.01510 0.00723 -0.01367 127 2PX -0.00110 -0.05406 -0.01193 0.26888 -0.18942 128 2PY 0.00331 0.01738 -0.21745 -0.00213 0.02690 129 2PZ -0.05925 0.19792 -0.01165 0.08581 -0.03636 130 3S -0.01909 0.08275 -0.00604 0.06366 0.02570 131 3PX -0.01688 -0.00128 -0.00422 0.17109 -0.12813 132 3PY 0.00360 0.04636 -0.07765 -0.00614 0.05784 133 3PZ -0.01867 0.02447 -0.01529 0.04370 -0.05454 134 4XX 0.00034 0.00213 0.00234 0.00031 -0.00259 135 4YY 0.00066 -0.00100 -0.00966 0.00104 -0.00290 136 4ZZ -0.00205 0.00376 0.00974 -0.00653 0.00802 137 4XY -0.00033 0.00446 0.00060 0.00713 0.01348 138 4XZ 0.00395 -0.00629 -0.00529 -0.00254 0.00678 139 4YZ 0.00525 -0.01616 -0.00469 0.00518 0.00061 140 12 C 1S 0.00831 0.00159 -0.00140 0.01294 -0.01334 141 2S -0.02228 0.00059 0.00836 -0.02453 0.02678 142 2PX -0.07248 0.14623 0.06574 0.10774 -0.26163 143 2PY -0.02886 0.02813 0.19001 -0.06200 0.08047 144 2PZ 0.07345 -0.21869 0.01466 0.07730 -0.14967 145 3S -0.00846 -0.04624 -0.01565 -0.06980 0.05646 146 3PX -0.03482 0.05215 0.02140 0.06686 -0.21434 147 3PY -0.00695 -0.02675 0.05529 -0.06267 0.03313 148 3PZ 0.03596 -0.08811 0.01110 0.04909 -0.11539 149 4XX 0.00402 0.00652 0.00653 -0.00235 0.00660 150 4YY 0.00127 -0.00334 -0.02105 0.00185 -0.00182 151 4ZZ -0.00331 -0.00152 0.01063 0.00494 -0.00610 152 4XY -0.00195 0.00372 -0.00368 0.00537 -0.00226 153 4XZ 0.00270 -0.00275 -0.00448 0.01141 -0.00601 154 4YZ 0.00262 -0.00791 -0.00110 0.00084 -0.00136 155 13 C 1S 0.00466 -0.00714 0.00600 0.00321 -0.00760 156 2S -0.00903 0.01881 -0.01693 -0.00825 0.01062 157 2PX 0.15291 -0.11082 -0.03087 -0.01512 0.06440 158 2PY 0.00847 -0.01621 -0.26994 0.06318 0.01228 159 2PZ 0.00303 0.21046 0.02785 -0.04125 0.04985 160 3S -0.02725 0.04950 -0.00458 -0.01192 0.08247 161 3PX 0.08219 -0.06675 -0.02648 -0.01011 0.03324 162 3PY -0.00288 -0.00699 -0.13435 0.04402 0.02243 163 3PZ 0.00677 0.11145 0.02327 0.00287 0.01924 164 4XX 0.00658 0.00252 0.00612 -0.00782 0.01451 165 4YY -0.00017 0.00072 -0.01200 0.00201 -0.00377 166 4ZZ -0.00368 -0.00669 0.00848 0.00560 -0.01196 167 4XY -0.00938 0.00665 -0.00336 0.00080 -0.00420 168 4XZ 0.00404 -0.00619 -0.00162 0.00110 -0.00056 169 4YZ -0.00061 -0.01336 0.00241 -0.00168 -0.00092 170 14 H 1S -0.09796 0.02573 0.04332 -0.04240 -0.08357 171 2S -0.09487 0.02495 0.04678 -0.04276 -0.10281 172 15 H 1S -0.01501 0.02972 -0.15642 0.02272 0.02020 173 2S -0.01831 0.04242 -0.17272 0.02418 0.04837 174 16 H 1S 0.01496 -0.02976 -0.15642 0.02272 -0.02018 175 2S 0.01826 -0.04245 -0.17272 0.02419 -0.04836 176 17 H 1S -0.02861 -0.11875 0.05356 0.01889 -0.06557 177 2S -0.02077 -0.12423 0.05987 0.04916 -0.10788 178 18 H 1S -0.04532 0.12960 0.07676 -0.02526 0.02833 179 2S -0.04318 0.16000 0.08731 -0.02212 0.04490 180 19 H 1S 0.04534 -0.12958 0.07678 -0.02528 -0.02834 181 2S 0.04321 -0.15998 0.08733 -0.02214 -0.04490 182 20 H 1S 0.03691 0.00897 0.02569 0.03208 -0.05694 183 2S 0.01607 -0.01065 0.03068 0.04247 -0.09862 184 21 H 1S -0.03696 -0.00899 0.02571 0.03210 0.05698 185 2S -0.01614 0.01062 0.03069 0.04248 0.09870 186 22 H 1S 0.09797 -0.02571 0.04327 -0.04241 0.08355 187 2S 0.09488 -0.02493 0.04674 -0.04276 0.10275 188 23 H 1S 0.02865 0.11876 0.05351 0.01889 0.06558 189 2S 0.02082 0.12425 0.05982 0.04916 0.10790 41 42 43 44 45 O V V V V Eigenvalues -- -0.19053 -0.00462 0.01542 0.08100 0.10930 1 1 C 1S 0.01260 -0.00372 -0.00001 -0.02417 -0.00004 2 2S -0.03919 0.00995 0.00001 0.04991 0.00008 3 2PX -0.06700 -0.00604 0.00003 0.00160 0.00002 4 2PY 0.00000 0.00003 0.11156 0.00001 0.23877 5 2PZ -0.05250 -0.01231 -0.00001 0.01876 -0.00002 6 3S -0.04481 0.01641 0.00004 0.26700 0.00041 7 3PX 0.03411 -0.01258 0.00006 -0.04370 -0.00004 8 3PY 0.00000 0.00006 0.17689 0.00002 0.61333 9 3PZ 0.02468 0.02010 -0.00001 0.07366 -0.00008 10 4XX 0.01670 -0.00258 0.00000 -0.00503 0.00000 11 4YY -0.00647 0.00086 0.00000 -0.00201 -0.00002 12 4ZZ -0.00605 -0.00137 0.00000 -0.00245 0.00001 13 4XY 0.00000 0.00000 -0.01133 0.00000 -0.01855 14 4XZ 0.01482 -0.00080 0.00000 0.00336 0.00000 15 4YZ -0.00001 0.00000 -0.00442 0.00000 0.00612 16 2 C 1S 0.01540 -0.01254 -0.04274 -0.03551 -0.05557 17 2S -0.03329 0.03735 0.09866 0.06349 0.11698 18 2PX -0.21256 0.14635 0.24261 0.04333 0.03595 19 2PY -0.06650 0.02705 0.07028 0.09703 0.10478 20 2PZ -0.19730 0.09819 0.23157 -0.07924 0.06522 21 3S -0.09780 0.00907 0.17552 0.51314 0.46433 22 3PX -0.16605 0.16567 0.37689 0.06511 0.12720 23 3PY -0.06748 0.00716 0.21109 0.23033 0.23563 24 3PZ -0.13171 0.10719 0.15602 -0.15867 -0.12318 25 4XX -0.01088 -0.00742 -0.00214 -0.00634 -0.01312 26 4YY -0.00048 0.00140 -0.00198 0.00073 0.00057 27 4ZZ 0.01340 -0.00071 -0.00930 -0.00030 -0.00214 28 4XY 0.01253 -0.01300 0.01123 -0.00282 -0.00086 29 4XZ 0.00001 -0.01007 0.00279 0.00198 0.00466 30 4YZ 0.01079 -0.01229 0.01049 0.00174 -0.00005 31 3 C 1S 0.01540 -0.01252 0.04275 -0.03552 0.05561 32 2S -0.03327 0.03732 -0.09868 0.06352 -0.11710 33 2PX -0.21260 0.14633 -0.24257 0.04330 -0.03575 34 2PY 0.06644 -0.02700 0.07024 -0.09705 0.10476 35 2PZ -0.19742 0.09819 -0.23168 -0.07927 -0.06563 36 3S -0.09783 0.00907 -0.17558 0.51320 -0.46434 37 3PX -0.16609 0.16563 -0.37682 0.06518 -0.12652 38 3PY 0.06747 -0.00703 0.21108 -0.23047 0.23570 39 3PZ -0.13180 0.10722 -0.15621 -0.15875 0.12232 40 4XX -0.01089 -0.00742 0.00214 -0.00634 0.01314 41 4YY -0.00048 0.00140 0.00199 0.00073 -0.00059 42 4ZZ 0.01340 -0.00072 0.00930 -0.00029 0.00213 43 4XY -0.01253 0.01299 0.01124 0.00282 -0.00083 44 4XZ 0.00000 -0.01008 -0.00280 0.00198 -0.00468 45 4YZ -0.01078 0.01229 0.01049 -0.00173 -0.00010 46 4 H 1S 0.10154 -0.00931 0.00001 -0.00449 0.00001 47 2S 0.20300 -0.04223 0.00003 -0.11412 -0.00028 48 5 H 1S -0.06849 0.00367 0.00000 -0.01650 0.00004 49 2S -0.08035 0.00110 0.00000 -0.25659 -0.00011 50 6 O 1S -0.00443 -0.00331 -0.01727 0.00686 -0.04749 51 2S 0.00537 0.00139 0.03499 -0.00026 0.08542 52 2PX 0.15719 -0.03345 0.06695 -0.00117 -0.01741 53 2PY -0.01648 0.00731 0.04080 -0.00028 0.07652 54 2PZ 0.22772 -0.08488 0.07225 0.02211 0.01629 55 3S 0.01798 0.05587 0.11901 -0.09207 0.47755 56 3PX 0.13750 -0.02799 0.04508 -0.01873 -0.09573 57 3PY -0.02172 0.02283 0.03201 0.02891 0.13523 58 3PZ 0.18737 -0.09187 0.10361 0.03333 0.01780 59 4XX -0.00402 0.00160 -0.01857 0.00835 -0.02608 60 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00079 61 4ZZ -0.00012 -0.00503 0.00518 0.00616 -0.01170 62 4XY 0.00711 0.00057 0.00178 -0.00427 -0.00241 63 4XZ 0.00123 0.00053 0.00291 -0.00251 0.00576 64 4YZ 0.00380 0.00122 0.00134 0.00270 -0.00050 65 7 O 1S -0.00443 -0.00330 0.01726 0.00686 0.04743 66 2S 0.00537 0.00135 -0.03499 -0.00026 -0.08530 67 2PX 0.15712 -0.03349 -0.06689 -0.00116 0.01779 68 2PY 0.01650 -0.00730 0.04081 0.00027 0.07648 69 2PZ 0.22758 -0.08489 -0.07227 0.02208 -0.01645 70 3S 0.01799 0.05575 -0.11895 -0.09209 -0.47679 71 3PX 0.13745 -0.02802 -0.04500 -0.01872 0.09632 72 3PY 0.02174 -0.02282 0.03202 -0.02890 0.13509 73 3PZ 0.18725 -0.09188 -0.10364 0.03332 -0.01807 74 4XX -0.00402 0.00161 0.01857 0.00835 0.02606 75 4YY -0.00253 -0.00199 0.00010 0.00586 0.00079 76 4ZZ -0.00013 -0.00502 -0.00518 0.00616 0.01169 77 4XY -0.00711 -0.00057 0.00178 0.00427 -0.00240 78 4XZ 0.00123 0.00053 -0.00291 -0.00251 -0.00577 79 4YZ -0.00379 -0.00122 0.00133 -0.00270 -0.00050 80 8 C 1S -0.01253 -0.00844 0.01422 -0.05479 -0.02463 81 2S 0.02810 0.02009 -0.02699 0.07343 0.02671 82 2PX -0.04457 -0.00879 0.03095 0.02562 -0.01219 83 2PY 0.00138 -0.02693 -0.02455 0.06467 0.06936 84 2PZ 0.02164 0.03617 -0.04195 -0.12769 -0.00593 85 3S 0.08934 0.04316 -0.14074 0.81082 0.42578 86 3PX -0.00907 -0.01202 0.00956 0.07730 0.03802 87 3PY 0.02199 -0.01266 -0.05870 0.21429 0.15328 88 3PZ 0.02239 0.05436 -0.04665 -0.32528 -0.01128 89 4XX -0.00535 -0.01872 0.00159 -0.00644 -0.01584 90 4YY 0.00279 0.00610 -0.00038 0.00136 0.00291 91 4ZZ 0.00248 0.01172 0.00115 -0.00734 0.00782 92 4XY -0.00045 0.00090 0.00141 -0.00219 0.00005 93 4XZ -0.00228 0.00406 0.00232 -0.00375 0.00004 94 4YZ 0.00074 0.00588 -0.00174 0.00940 0.00334 95 9 C 1S -0.00528 0.02783 0.01041 -0.02660 0.00915 96 2S 0.01908 -0.04872 -0.04253 0.04839 -0.02015 97 2PX 0.04868 0.29139 0.02493 0.03294 0.17716 98 2PY 0.00436 0.09087 0.01667 0.08389 0.07818 99 2PZ 0.01289 0.17741 -0.00087 0.01118 0.12587 100 3S -0.02431 -0.21197 0.03630 0.33496 -0.05983 101 3PX 0.02163 0.37351 0.04541 0.01901 0.16864 102 3PY 0.02782 0.10331 0.00023 0.14694 0.16224 103 3PZ 0.03405 0.21137 -0.02560 0.06727 0.27884 104 4XX -0.00180 0.00834 0.00241 -0.00052 0.01077 105 4YY 0.00211 0.00243 -0.00417 -0.00943 -0.00295 106 4ZZ -0.00324 -0.00201 0.00510 0.00484 -0.00554 107 4XY -0.00074 0.00666 -0.00008 0.00460 0.00762 108 4XZ -0.01064 -0.00182 0.02051 -0.00521 -0.01016 109 4YZ -0.00187 0.00214 0.00100 0.00182 0.00537 110 10 C 1S -0.00218 -0.00427 -0.00497 -0.02226 0.02043 111 2S 0.00137 0.01119 0.00501 0.05012 -0.04526 112 2PX -0.15105 -0.16806 0.23527 -0.01643 -0.20748 113 2PY -0.02632 -0.03585 0.00129 0.02029 0.01420 114 2PZ -0.07710 -0.06506 0.11305 0.04494 -0.08040 115 3S -0.00288 0.03430 0.02703 0.18999 -0.19015 116 3PX -0.13446 -0.22130 0.30290 -0.07384 -0.33398 117 3PY -0.02425 -0.01849 0.05339 0.04061 -0.07066 118 3PZ -0.07255 -0.08793 0.15208 0.11421 -0.19119 119 4XX 0.00035 0.00747 0.00040 -0.00270 0.00382 120 4YY 0.00005 0.00489 -0.00189 0.00451 0.00762 121 4ZZ -0.00356 -0.01287 -0.00099 -0.00463 -0.00878 122 4XY 0.00616 0.01705 0.01283 0.00414 -0.00698 123 4XZ -0.00249 -0.01014 0.00094 0.00252 -0.00480 124 4YZ 0.00165 0.00151 0.00534 -0.00838 -0.00502 125 11 C 1S -0.00218 -0.00428 0.00497 -0.02226 -0.02045 126 2S 0.00139 0.01119 -0.00502 0.05012 0.04530 127 2PX -0.15087 -0.16808 -0.23524 -0.01643 0.20737 128 2PY 0.02631 0.03588 0.00130 -0.02027 0.01418 129 2PZ -0.07709 -0.06510 -0.11305 0.04495 0.08046 130 3S -0.00292 0.03435 -0.02704 0.19009 0.19034 131 3PX -0.13433 -0.22133 -0.30283 -0.07383 0.33378 132 3PY 0.02418 0.01856 0.05341 -0.04052 -0.07069 133 3PZ -0.07250 -0.08796 -0.15212 0.11421 0.19136 134 4XX 0.00035 0.00747 -0.00040 -0.00270 -0.00384 135 4YY 0.00006 0.00490 0.00188 0.00452 -0.00762 136 4ZZ -0.00356 -0.01287 0.00099 -0.00464 0.00878 137 4XY -0.00617 -0.01706 0.01283 -0.00414 -0.00699 138 4XZ -0.00250 -0.01013 -0.00094 0.00252 0.00480 139 4YZ -0.00165 -0.00152 0.00534 0.00837 -0.00500 140 12 C 1S -0.00527 0.02783 -0.01041 -0.02660 -0.00914 141 2S 0.01905 -0.04870 0.04253 0.04840 0.02013 142 2PX 0.04891 0.29134 -0.02498 0.03288 -0.17717 143 2PY -0.00443 -0.09087 0.01669 -0.08389 0.07811 144 2PZ 0.01303 0.17747 0.00082 0.01120 -0.12584 145 3S -0.02434 -0.21194 -0.03631 0.33493 0.05992 146 3PX 0.02180 0.37345 -0.04549 0.01891 -0.16844 147 3PY -0.02781 -0.10334 0.00026 -0.14694 0.16191 148 3PZ 0.03416 0.21147 0.02558 0.06732 -0.27862 149 4XX -0.00181 0.00834 -0.00240 -0.00053 -0.01078 150 4YY 0.00211 0.00244 0.00417 -0.00943 0.00296 151 4ZZ -0.00324 -0.00201 -0.00510 0.00484 0.00554 152 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00762 153 4XZ -0.01064 -0.00182 -0.02051 -0.00521 0.01016 154 4YZ 0.00187 -0.00214 0.00101 -0.00181 0.00535 155 13 C 1S -0.01252 -0.00843 -0.01422 -0.05479 0.02472 156 2S 0.02809 0.02008 0.02699 0.07343 -0.02684 157 2PX -0.04462 -0.00878 -0.03096 0.02562 0.01181 158 2PY -0.00137 0.02694 -0.02453 -0.06475 0.06943 159 2PZ 0.02160 0.03616 0.04197 -0.12769 0.00585 160 3S 0.08926 0.04314 0.14073 0.81090 -0.42722 161 3PX -0.00910 -0.01203 -0.00958 0.07725 -0.03914 162 3PY -0.02200 0.01265 -0.05866 -0.21446 0.15374 163 3PZ 0.02239 0.05437 0.04672 -0.32520 0.01098 164 4XX -0.00536 -0.01872 -0.00159 -0.00644 0.01587 165 4YY 0.00279 0.00610 0.00038 0.00135 -0.00292 166 4ZZ 0.00249 0.01172 -0.00115 -0.00734 -0.00782 167 4XY 0.00045 -0.00089 0.00141 0.00219 0.00002 168 4XZ -0.00228 0.00406 -0.00232 -0.00375 -0.00002 169 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00333 170 14 H 1S -0.02465 -0.05665 0.00837 -0.01520 -0.06040 171 2S -0.07219 -0.17616 0.08799 -0.38030 -0.35188 172 15 H 1S 0.01005 0.01404 -0.01526 -0.03105 -0.01496 173 2S 0.00748 0.06146 -0.01896 -0.43944 -0.14716 174 16 H 1S 0.01006 0.01404 0.01526 -0.03105 0.01499 175 2S 0.00754 0.06143 0.01899 -0.43947 0.14696 176 17 H 1S 0.00770 0.02714 -0.00749 -0.03823 -0.02888 177 2S -0.00161 0.12739 -0.03822 -0.80733 0.15954 178 18 H 1S -0.00754 -0.01416 0.01210 -0.03187 -0.00851 179 2S 0.00220 -0.06327 0.04539 -0.35463 -0.11129 180 19 H 1S -0.00751 -0.01415 -0.01209 -0.03187 0.00848 181 2S 0.00225 -0.06325 -0.04536 -0.35460 0.11083 182 20 H 1S 0.02334 0.03620 0.06702 -0.00915 0.03281 183 2S 0.06038 0.08358 0.30324 -0.61212 0.55289 184 21 H 1S 0.02328 0.03619 -0.06706 -0.00914 -0.03294 185 2S 0.06028 0.08351 -0.30333 -0.61192 -0.55400 186 22 H 1S -0.02472 -0.05664 -0.00836 -0.01519 0.06057 187 2S -0.07228 -0.17616 -0.08796 -0.38025 0.35418 188 23 H 1S 0.00765 0.02715 0.00749 -0.03821 0.02882 189 2S -0.00170 0.12740 0.03826 -0.80727 -0.15951 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11968 0.13056 0.13382 0.14569 1 1 C 1S -0.00316 0.05425 -0.10125 0.00012 -0.00006 2 2S 0.00895 -0.08095 0.16328 -0.00019 0.00008 3 2PX -0.02718 0.21304 -0.19178 0.00025 -0.00001 4 2PY -0.00024 0.00006 -0.00002 0.06806 0.30586 5 2PZ 0.00859 -0.11588 0.03258 -0.00003 0.00000 6 3S 0.06199 -0.97801 1.52661 -0.00185 0.00079 7 3PX -0.06535 0.63907 -0.48929 0.00060 -0.00003 8 3PY -0.00064 0.00010 -0.00010 0.13665 0.81918 9 3PZ 0.00289 -0.33863 0.10236 -0.00011 0.00003 10 4XX 0.00534 0.00212 -0.00664 0.00001 -0.00001 11 4YY -0.00963 -0.00042 -0.00382 0.00001 0.00000 12 4ZZ 0.00110 0.01278 -0.01112 0.00001 0.00000 13 4XY 0.00002 -0.00001 0.00000 -0.00363 -0.01787 14 4XZ -0.00215 0.00487 -0.00182 0.00000 0.00000 15 4YZ -0.00001 0.00000 -0.00001 -0.00546 0.01538 16 2 C 1S 0.01710 -0.01317 -0.02084 0.03541 0.01285 17 2S -0.05204 -0.00329 0.05854 -0.04755 -0.00542 18 2PX 0.07308 0.07861 -0.02202 0.07272 -0.23364 19 2PY 0.01127 0.06195 0.03936 -0.01379 0.04604 20 2PZ -0.13409 -0.06377 -0.05418 0.17417 -0.03260 21 3S -0.07605 0.37151 0.28423 -0.59200 -0.34495 22 3PX 0.28602 0.09048 0.03622 -0.03237 -0.45489 23 3PY -0.05823 0.19994 0.14651 -0.06476 0.27771 24 3PZ -0.28754 -0.13989 -0.10107 0.54866 0.03742 25 4XX 0.00936 0.00469 -0.00385 0.00531 0.00111 26 4YY -0.01160 -0.00396 0.00450 0.00684 0.00836 27 4ZZ -0.00142 -0.00130 -0.00115 -0.00194 0.00142 28 4XY -0.01160 -0.00848 -0.00100 0.00188 -0.01041 29 4XZ -0.01184 -0.00134 0.00164 -0.00687 0.00629 30 4YZ 0.01586 0.00297 0.00353 0.00923 0.00107 31 3 C 1S 0.01695 -0.01318 -0.02094 -0.03534 -0.01286 32 2S -0.05174 -0.00327 0.05869 0.04739 0.00544 33 2PX 0.07326 0.07874 -0.02231 -0.07262 0.23348 34 2PY -0.01151 -0.06194 -0.03946 -0.01368 0.04612 35 2PZ -0.13397 -0.06377 -0.05458 -0.17401 0.03275 36 3S -0.07468 0.37168 0.28563 0.59094 0.34501 37 3PX 0.28658 0.09080 0.03608 0.03235 0.45449 38 3PY 0.05768 -0.19994 -0.14688 -0.06433 0.27767 39 3PZ -0.28800 -0.13997 -0.10229 -0.54836 -0.03705 40 4XX 0.00933 0.00469 -0.00386 -0.00530 -0.00112 41 4YY -0.01160 -0.00397 0.00449 -0.00684 -0.00835 42 4ZZ -0.00143 -0.00130 -0.00115 0.00194 -0.00142 43 4XY 0.01159 0.00848 0.00101 0.00188 -0.01042 44 4XZ -0.01183 -0.00135 0.00166 0.00686 -0.00627 45 4YZ -0.01586 -0.00297 -0.00351 0.00924 0.00109 46 4 H 1S 0.01686 0.04023 -0.03993 0.00005 -0.00002 47 2S -0.05557 0.79042 -1.13740 0.00142 -0.00044 48 5 H 1S 0.02153 0.03789 -0.05358 0.00007 -0.00002 49 2S -0.02132 1.01193 -0.97544 0.00115 -0.00048 50 6 O 1S -0.03288 0.00750 0.00925 -0.00804 -0.05791 51 2S 0.05648 -0.01016 0.00261 0.00243 0.07429 52 2PX 0.12576 0.01531 0.02878 -0.01006 -0.13119 53 2PY 0.04953 -0.00429 -0.01263 -0.00664 0.06181 54 2PZ -0.06870 -0.01383 0.01919 0.07469 -0.03538 55 3S 0.38778 -0.12548 -0.13495 0.15803 0.76396 56 3PX 0.19671 -0.02377 0.07945 0.00763 -0.18163 57 3PY 0.11219 -0.04967 -0.01407 0.04149 0.18680 58 3PZ -0.12236 0.03469 0.01701 0.09050 -0.05722 59 4XX -0.01108 -0.00458 0.01304 -0.00734 -0.02295 60 4YY -0.00519 -0.00069 0.00834 -0.00481 -0.01413 61 4ZZ -0.00698 0.00601 0.00611 0.00117 -0.02698 62 4XY 0.00013 -0.00287 -0.00519 0.00271 -0.00142 63 4XZ -0.00289 0.00841 -0.00777 -0.00384 0.00705 64 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00259 65 7 O 1S -0.03298 0.00752 0.00922 0.00801 0.05797 66 2S 0.05667 -0.01020 0.00267 -0.00243 -0.07436 67 2PX 0.12573 0.01537 0.02873 0.01000 0.13116 68 2PY -0.04971 0.00432 0.01256 -0.00668 0.06201 69 2PZ -0.06867 -0.01383 0.01900 -0.07477 0.03547 70 3S 0.38867 -0.12581 -0.13473 -0.15760 -0.76470 71 3PX 0.19647 -0.02371 0.07933 -0.00777 0.18156 72 3PY -0.11247 0.04974 0.01402 0.04145 0.18714 73 3PZ -0.12231 0.03472 0.01677 -0.09061 0.05735 74 4XX -0.01113 -0.00456 0.01304 0.00730 0.02297 75 4YY -0.00518 -0.00069 0.00834 0.00478 0.01415 76 4ZZ -0.00700 0.00602 0.00608 -0.00119 0.02700 77 4XY -0.00013 0.00287 0.00520 0.00270 -0.00142 78 4XZ -0.00288 0.00841 -0.00775 0.00386 -0.00705 79 4YZ 0.00217 -0.00111 0.00023 -0.00054 -0.00259 80 8 C 1S 0.03723 -0.00443 -0.00006 0.05302 -0.02598 81 2S -0.04926 -0.01090 -0.00897 -0.03701 0.04209 82 2PX -0.17729 -0.00100 -0.01681 -0.01331 -0.01042 83 2PY -0.03675 0.02095 0.01261 -0.02200 -0.05921 84 2PZ -0.04578 -0.09440 -0.03316 0.12582 -0.01931 85 3S -0.60951 0.20173 0.10493 -1.06614 0.28577 86 3PX -0.50193 -0.04421 -0.02169 -0.03259 0.03855 87 3PY -0.19729 0.09712 0.09905 0.15692 -0.09427 88 3PZ -0.14690 -0.25356 -0.09386 0.36954 -0.11290 89 4XX 0.01387 -0.00187 -0.00191 -0.00087 0.00495 90 4YY -0.00151 -0.00271 -0.00097 0.00549 -0.01003 91 4ZZ -0.00323 0.00172 0.00367 0.00709 -0.00089 92 4XY 0.01043 0.00390 0.00525 0.00116 -0.00028 93 4XZ 0.00728 -0.00488 -0.00346 0.00108 -0.00277 94 4YZ 0.00675 0.00112 -0.00425 0.00405 -0.00401 95 9 C 1S 0.00072 0.01275 0.02934 0.03308 0.00927 96 2S -0.00704 -0.02576 -0.04275 -0.04896 -0.01065 97 2PX -0.00295 0.05742 0.02782 0.10607 -0.09216 98 2PY 0.03226 -0.05332 -0.09093 -0.11853 -0.12971 99 2PZ 0.02924 0.00673 0.00147 0.06307 -0.06809 100 3S 0.03735 -0.13548 -0.42125 -0.60930 -0.21412 101 3PX 0.10406 0.09766 0.04148 0.20804 -0.16348 102 3PY 0.12174 -0.17231 -0.28536 -0.36169 -0.41642 103 3PZ 0.08932 0.14256 0.09922 -0.05655 -0.06535 104 4XX -0.00617 -0.00253 -0.00027 0.01176 -0.00480 105 4YY 0.00153 0.00837 0.01058 -0.00099 0.00370 106 4ZZ 0.00385 -0.00194 -0.00337 -0.00411 0.00137 107 4XY 0.00610 0.00278 0.00005 0.00299 -0.01106 108 4XZ 0.00075 0.00457 0.00074 0.00074 0.00220 109 4YZ 0.00885 -0.00204 -0.00201 -0.00262 -0.00307 110 10 C 1S -0.01385 0.03205 0.02478 0.00692 0.00055 111 2S 0.02308 -0.05362 -0.02329 -0.00425 0.01580 112 2PX -0.05320 0.07386 0.01653 -0.10034 0.15142 113 2PY 0.00396 -0.07122 -0.06049 -0.03905 -0.03834 114 2PZ 0.02452 -0.10533 -0.09657 -0.08489 0.01517 115 3S 0.16833 -0.61253 -0.45525 -0.15522 -0.26832 116 3PX -0.08477 0.08274 0.08789 -0.10808 0.25743 117 3PY 0.04195 -0.22504 -0.11332 0.09504 0.05005 118 3PZ 0.04925 -0.22018 -0.18133 -0.22107 0.04475 119 4XX -0.00472 0.00250 0.00058 0.00572 0.00037 120 4YY 0.00297 -0.00254 0.00086 -0.00497 -0.00778 121 4ZZ -0.00338 0.00061 0.00589 0.00181 0.00590 122 4XY 0.00456 -0.00162 -0.00314 -0.00427 0.00404 123 4XZ -0.00050 -0.00226 -0.00385 -0.00437 0.00350 124 4YZ -0.00342 0.00885 0.01198 -0.00337 0.00295 125 11 C 1S -0.01380 0.03206 0.02475 -0.00696 -0.00056 126 2S 0.02297 -0.05366 -0.02325 0.00430 -0.01579 127 2PX -0.05365 0.07388 0.01679 0.10033 -0.15141 128 2PY -0.00399 0.07116 0.06035 -0.03917 -0.03833 129 2PZ 0.02437 -0.10538 -0.09639 0.08512 -0.01516 130 3S 0.16795 -0.61253 -0.45492 0.15607 0.26854 131 3PX -0.08552 0.08283 0.08817 0.10799 -0.25738 132 3PY -0.04167 0.22505 0.11337 0.09490 0.04996 133 3PZ 0.04890 -0.22048 -0.18073 0.22145 -0.04478 134 4XX -0.00471 0.00250 0.00057 -0.00572 -0.00037 135 4YY 0.00300 -0.00255 0.00085 0.00496 0.00778 136 4ZZ -0.00340 0.00062 0.00590 -0.00182 -0.00590 137 4XY -0.00454 0.00161 0.00313 -0.00427 0.00404 138 4XZ -0.00051 -0.00227 -0.00384 0.00438 -0.00349 139 4YZ 0.00343 -0.00884 -0.01198 -0.00335 0.00294 140 12 C 1S 0.00073 0.01275 0.02926 -0.03315 -0.00924 141 2S -0.00706 -0.02576 -0.04265 0.04906 0.01059 142 2PX -0.00258 0.05747 0.02758 -0.10618 0.09212 143 2PY -0.03250 0.05329 0.09068 -0.11870 -0.12967 144 2PZ 0.02953 0.00674 0.00127 -0.06305 0.06815 145 3S 0.03751 -0.13558 -0.41983 0.61025 0.21358 146 3PX 0.10433 0.09772 0.04104 -0.20847 0.16333 147 3PY -0.12232 0.17220 0.28470 -0.36219 -0.41623 148 3PZ 0.09010 0.14257 0.09922 0.05643 0.06558 149 4XX -0.00615 -0.00253 -0.00030 -0.01176 0.00480 150 4YY 0.00151 0.00838 0.01058 0.00096 -0.00370 151 4ZZ 0.00385 -0.00195 -0.00336 0.00411 -0.00137 152 4XY -0.00612 -0.00278 -0.00004 0.00300 -0.01107 153 4XZ 0.00072 0.00458 0.00073 -0.00075 -0.00220 154 4YZ -0.00886 0.00203 0.00200 -0.00261 -0.00307 155 13 C 1S 0.03715 -0.00442 -0.00019 -0.05304 0.02596 156 2S -0.04918 -0.01092 -0.00886 0.03705 -0.04206 157 2PX -0.17730 -0.00099 -0.01677 0.01349 0.01031 158 2PY 0.03655 -0.02101 -0.01269 -0.02207 -0.05922 159 2PZ -0.04590 -0.09440 -0.03346 -0.12566 0.01926 160 3S -0.60794 0.20178 0.10748 1.06627 -0.28543 161 3PX -0.50175 -0.04425 -0.02157 0.03304 -0.03879 162 3PY 0.19692 -0.09724 -0.09878 0.15681 -0.09437 163 3PZ -0.14728 -0.25349 -0.09472 -0.36915 0.11277 164 4XX 0.01383 -0.00188 -0.00191 0.00087 -0.00495 165 4YY -0.00151 -0.00271 -0.00097 -0.00548 0.01003 166 4ZZ -0.00321 0.00172 0.00365 -0.00710 0.00089 167 4XY -0.01042 -0.00390 -0.00525 0.00118 -0.00028 168 4XZ 0.00728 -0.00488 -0.00346 -0.00107 0.00277 169 4YZ -0.00676 -0.00112 0.00427 0.00405 -0.00402 170 14 H 1S 0.07129 0.00060 -0.00346 -0.00929 0.01435 171 2S 1.01739 0.05301 0.03074 0.22136 -0.01494 172 15 H 1S 0.00518 0.02760 0.03571 -0.00929 0.03404 173 2S -0.10559 0.34613 0.59692 0.69696 0.59364 174 16 H 1S 0.00514 0.02759 0.03574 0.00921 -0.03404 175 2S -0.10632 0.34604 0.59546 -0.69826 -0.59319 176 17 H 1S -0.03524 -0.01132 0.00881 -0.01974 0.00598 177 2S -0.07480 -0.38612 -0.13385 -0.74389 0.17993 178 18 H 1S -0.01648 0.02482 0.05255 -0.01460 0.00739 179 2S -0.24862 0.75355 0.57808 -0.20889 -0.19655 180 19 H 1S -0.01649 0.02483 0.05258 0.01449 -0.00740 181 2S -0.24879 0.75331 0.57870 0.20773 0.19641 182 20 H 1S -0.03780 -0.02224 -0.01708 -0.00600 0.02944 183 2S -0.34422 -0.46936 -0.37593 -0.74613 -0.07172 184 21 H 1S -0.03771 -0.02225 -0.01703 0.00601 -0.02939 185 2S -0.34259 -0.46913 -0.37406 0.74740 0.07220 186 22 H 1S 0.07114 0.00059 -0.00344 0.00925 -0.01433 187 2S 1.01637 0.05301 0.03012 -0.22217 0.01519 188 23 H 1S -0.03531 -0.01133 0.00886 0.01975 -0.00601 189 2S -0.07402 -0.38617 -0.13207 0.74450 -0.18046 51 52 53 54 55 V V V V V Eigenvalues -- 0.15451 0.16965 0.17163 0.17520 0.18002 1 1 C 1S 0.00442 -0.00007 -0.00754 -0.00637 0.07052 2 2S -0.01547 0.00010 0.00263 -0.00612 -0.10522 3 2PX 0.07297 -0.00017 -0.12310 -0.12106 -0.19839 4 2PY -0.00012 0.17792 -0.00049 0.00008 0.00007 5 2PZ 0.13049 -0.00094 -0.41306 -0.16688 0.12504 6 3S -0.05954 0.00092 0.09823 0.12878 -0.79573 7 3PX 0.17787 -0.00030 -0.28304 -0.24414 -0.66101 8 3PY -0.00033 0.51214 -0.00144 0.00024 0.00032 9 3PZ 0.35731 -0.00253 -1.09114 -0.40163 0.46721 10 4XX -0.00249 -0.00001 -0.00338 -0.00692 0.01580 11 4YY 0.00944 -0.00002 -0.00481 0.00666 0.00932 12 4ZZ -0.00309 0.00003 0.00821 -0.00361 -0.01767 13 4XY 0.00001 -0.01325 0.00003 -0.00001 -0.00001 14 4XZ 0.00537 -0.00001 -0.00770 -0.00052 -0.01193 15 4YZ -0.00001 0.00806 -0.00002 0.00000 0.00000 16 2 C 1S -0.02123 0.02746 0.02064 -0.01724 0.04301 17 2S 0.02522 -0.04267 -0.03554 0.03942 -0.05437 18 2PX -0.12066 -0.09877 0.00964 -0.09298 0.01682 19 2PY 0.00868 0.00985 -0.05544 0.04529 -0.10259 20 2PZ 0.16122 0.05958 0.03258 0.09185 0.04338 21 3S 0.21121 -0.33593 -0.28639 0.16442 -0.81979 22 3PX -0.35909 -0.27955 0.01304 -0.20667 0.05406 23 3PY 0.10539 -0.11318 -0.09360 0.06242 -0.41611 24 3PZ 0.38987 0.26576 0.08830 0.18751 0.11599 25 4XX -0.00627 0.00132 0.00264 -0.00336 0.00193 26 4YY 0.00762 0.01123 0.00104 0.00395 -0.00579 27 4ZZ -0.00236 0.00079 0.00287 0.00047 0.00629 28 4XY 0.00772 -0.00446 0.00418 0.01255 -0.00308 29 4XZ 0.01025 0.00107 -0.00210 0.00986 -0.01423 30 4YZ -0.02215 0.00518 0.00052 -0.01221 -0.00691 31 3 C 1S -0.02121 -0.02736 0.02078 -0.01726 0.04300 32 2S 0.02518 0.04247 -0.03577 0.03945 -0.05440 33 2PX -0.12104 0.09883 0.00906 -0.09301 0.01688 34 2PY -0.00868 0.01018 0.05537 -0.04528 0.10265 35 2PZ 0.16107 -0.05939 0.03283 0.09175 0.04325 36 3S 0.21103 0.33454 -0.28812 0.16471 -0.81948 37 3PX -0.35976 0.27960 0.01141 -0.20656 0.05417 38 3PY -0.10542 -0.11280 0.09409 -0.06250 0.41628 39 3PZ 0.38967 -0.26523 0.08958 0.18709 0.11570 40 4XX -0.00626 -0.00130 0.00265 -0.00337 0.00194 41 4YY 0.00763 -0.01121 0.00110 0.00394 -0.00580 42 4ZZ -0.00236 -0.00078 0.00287 0.00047 0.00629 43 4XY -0.00771 -0.00447 -0.00416 -0.01255 0.00308 44 4XZ 0.01026 -0.00107 -0.00210 0.00986 -0.01424 45 4YZ 0.02215 0.00517 -0.00054 0.01222 0.00691 46 4 H 1S -0.00239 -0.00010 -0.04738 -0.03552 0.00257 47 2S 0.48040 -0.00297 -1.27434 -0.69550 0.15119 48 5 H 1S -0.04098 0.00016 0.06377 -0.01886 -0.02187 49 2S -0.43945 0.00279 1.33668 0.41111 -0.24405 50 6 O 1S 0.04132 -0.02954 0.00064 0.02129 -0.06016 51 2S -0.06299 0.02365 -0.00541 -0.03271 0.07899 52 2PX -0.14663 -0.09033 0.05115 -0.07096 -0.00159 53 2PY -0.05487 0.04934 -0.02118 -0.03353 0.15638 54 2PZ 0.06715 0.00659 0.04635 0.10627 -0.04961 55 3S -0.52649 0.45451 -0.01521 -0.27151 0.82282 56 3PX -0.28346 -0.11345 0.10783 -0.12202 0.00568 57 3PY -0.13711 0.13173 -0.05356 -0.05462 0.33448 58 3PZ 0.11170 0.02680 0.11779 0.18298 -0.11760 59 4XX 0.01231 -0.01950 -0.00111 0.01186 -0.02085 60 4YY 0.00955 -0.01027 0.00081 0.00216 -0.01448 61 4ZZ 0.01411 -0.01685 -0.00627 0.00636 -0.02865 62 4XY 0.00208 -0.00140 -0.00255 0.00071 0.01101 63 4XZ 0.00267 0.00322 0.00603 -0.00121 -0.00631 64 4YZ 0.00645 -0.00314 -0.00904 -0.00288 -0.00413 65 7 O 1S 0.04127 0.02959 0.00047 0.02131 -0.06012 66 2S -0.06294 -0.02374 -0.00527 -0.03274 0.07894 67 2PX -0.14676 0.09064 0.05064 -0.07089 -0.00159 68 2PY 0.05482 0.04963 0.02092 0.03357 -0.15634 69 2PZ 0.06708 -0.00644 0.04636 0.10622 -0.04960 70 3S -0.52588 -0.45523 -0.01262 -0.27194 0.82225 71 3PX -0.28363 0.11408 0.10718 -0.12193 0.00570 72 3PY 0.13696 0.13239 0.05283 0.05475 -0.33433 73 3PZ 0.11162 -0.02635 0.11784 0.18291 -0.11763 74 4XX 0.01230 0.01950 -0.00122 0.01187 -0.02083 75 4YY 0.00954 0.01029 0.00075 0.00216 -0.01447 76 4ZZ 0.01408 0.01684 -0.00637 0.00637 -0.02863 77 4XY -0.00208 -0.00138 0.00256 -0.00071 -0.01101 78 4XZ 0.00268 -0.00318 0.00605 -0.00121 -0.00631 79 4YZ -0.00644 -0.00311 0.00906 0.00288 0.00413 80 8 C 1S -0.01074 0.05972 -0.03704 0.05096 -0.02093 81 2S 0.02907 -0.06955 0.04119 -0.04423 0.02067 82 2PX -0.16783 -0.00214 -0.04062 -0.02774 0.05101 83 2PY -0.01198 0.10945 0.04017 -0.07639 0.03214 84 2PZ -0.10777 0.02442 -0.01881 -0.08720 -0.11756 85 3S 0.06441 -0.95526 0.64704 -0.93401 0.43761 86 3PX -0.38129 0.03112 -0.19234 0.05635 0.02893 87 3PY 0.08429 0.26395 0.22652 -0.37190 0.11629 88 3PZ -0.28479 0.12401 0.02856 -0.31525 -0.33898 89 4XX -0.00288 -0.00092 -0.00005 0.00074 0.00760 90 4YY 0.00658 0.01881 0.00255 -0.00023 -0.00020 91 4ZZ -0.00427 -0.00752 -0.00906 0.01051 -0.01177 92 4XY 0.00818 -0.00197 0.00514 -0.00842 -0.00143 93 4XZ 0.00306 0.00186 0.00620 -0.00949 -0.00331 94 4YZ 0.00234 0.00189 -0.00162 0.01453 0.00899 95 9 C 1S 0.03876 -0.02848 0.04042 -0.07649 -0.01470 96 2S -0.06680 0.02448 -0.04769 0.08620 0.03569 97 2PX 0.03508 -0.03433 -0.03627 0.11272 0.00562 98 2PY -0.03048 0.14302 -0.00905 0.06736 0.00107 99 2PZ 0.03291 -0.05720 0.03588 -0.03706 -0.02019 100 3S -0.55921 0.60785 -0.70686 1.35135 0.17769 101 3PX 0.14154 -0.00735 -0.14259 0.28853 0.01958 102 3PY -0.20843 0.38601 0.01153 0.23093 0.04176 103 3PZ 0.02808 -0.27369 0.09550 -0.10229 -0.03389 104 4XX 0.00246 -0.00113 0.00292 -0.00414 -0.01037 105 4YY -0.00340 -0.00827 -0.00320 -0.00282 0.00550 106 4ZZ 0.00725 0.00254 0.00819 -0.00835 0.00294 107 4XY 0.00531 0.00536 0.00064 0.00397 0.00650 108 4XZ -0.00004 -0.00374 -0.00168 0.00430 -0.00254 109 4YZ 0.00441 -0.00872 0.00163 -0.00136 -0.00440 110 10 C 1S -0.01638 -0.04672 -0.02160 0.03038 0.01225 111 2S 0.01239 0.06384 0.03359 -0.05109 0.02418 112 2PX -0.00417 -0.02724 0.01576 -0.00049 0.03379 113 2PY 0.03527 0.05593 0.03171 -0.05925 -0.03631 114 2PZ 0.00910 0.08521 0.00787 -0.01681 -0.08866 115 3S 0.32951 0.90986 0.32087 -0.51923 -0.33594 116 3PX -0.03720 -0.13759 0.00801 -0.02161 0.08911 117 3PY 0.18551 0.00838 0.13190 -0.27094 -0.13017 118 3PZ 0.03133 0.32747 -0.01946 -0.02326 -0.14663 119 4XX 0.00118 -0.00187 -0.00199 0.00390 -0.00258 120 4YY 0.00076 0.00016 0.00345 -0.00457 0.00515 121 4ZZ -0.00532 -0.00330 -0.00519 0.00214 0.00787 122 4XY 0.00298 -0.00104 -0.00295 0.00874 -0.00001 123 4XZ 0.00499 0.00128 0.00382 -0.00319 -0.00110 124 4YZ 0.00218 0.00103 -0.00154 -0.00329 0.00655 125 11 C 1S -0.01641 0.04657 -0.02182 0.03043 0.01227 126 2S 0.01244 -0.06363 0.03389 -0.05117 0.02412 127 2PX -0.00402 0.02733 0.01567 -0.00042 0.03383 128 2PY -0.03526 0.05564 -0.03198 0.05929 0.03632 129 2PZ 0.00920 -0.08514 0.00831 -0.01691 -0.08872 130 3S 0.32992 -0.90750 0.32528 -0.52012 -0.33640 131 3PX -0.03706 0.13759 0.00742 -0.02134 0.08928 132 3PY -0.18551 0.00716 -0.13190 0.27103 0.13018 133 3PZ 0.03167 -0.32746 -0.01789 -0.02373 -0.14690 134 4XX 0.00118 0.00186 -0.00200 0.00390 -0.00258 135 4YY 0.00075 -0.00014 0.00345 -0.00456 0.00514 136 4ZZ -0.00532 0.00326 -0.00520 0.00215 0.00788 137 4XY -0.00299 -0.00102 0.00296 -0.00875 0.00001 138 4XZ 0.00500 -0.00125 0.00383 -0.00318 -0.00110 139 4YZ -0.00219 0.00103 0.00153 0.00330 -0.00655 140 12 C 1S 0.03874 0.02877 0.04027 -0.07648 -0.01470 141 2S -0.06677 -0.02484 -0.04755 0.08621 0.03570 142 2PX 0.03493 0.03411 -0.03647 0.11270 0.00559 143 2PY 0.03049 0.14314 0.00837 -0.06731 -0.00097 144 2PZ 0.03277 0.05737 0.03557 -0.03698 -0.02021 145 3S -0.55888 -0.61283 -0.70380 1.35095 0.17751 146 3PX 0.14140 0.00651 -0.14270 0.28834 0.01958 147 3PY 0.20842 0.38634 -0.01340 -0.23088 -0.04157 148 3PZ 0.02775 0.27413 0.09408 -0.10188 -0.03380 149 4XX 0.00244 0.00115 0.00291 -0.00415 -0.01038 150 4YY -0.00340 0.00824 -0.00324 -0.00281 0.00551 151 4ZZ 0.00726 -0.00249 0.00820 -0.00835 0.00293 152 4XY -0.00531 0.00536 -0.00067 -0.00396 -0.00650 153 4XZ -0.00003 0.00373 -0.00170 0.00430 -0.00253 154 4YZ -0.00440 -0.00874 -0.00158 0.00135 0.00440 155 13 C 1S -0.01072 -0.05994 -0.03674 0.05089 -0.02091 156 2S 0.02905 0.06980 0.04084 -0.04417 0.02065 157 2PX -0.16783 0.00187 -0.04063 -0.02773 0.05095 158 2PY 0.01197 0.10919 -0.04070 0.07645 -0.03210 159 2PZ -0.10779 -0.02451 -0.01867 -0.08730 -0.11752 160 3S 0.06413 0.95917 0.64230 -0.93275 0.43720 161 3PX -0.38129 -0.03228 -0.19220 0.05633 0.02873 162 3PY -0.08429 0.26244 -0.22774 0.37207 -0.11628 163 3PZ -0.28483 -0.12373 0.02928 -0.31560 -0.33891 164 4XX -0.00287 0.00091 -0.00005 0.00075 0.00761 165 4YY 0.00658 -0.01879 0.00265 -0.00026 -0.00021 166 4ZZ -0.00428 0.00746 -0.00910 0.01052 -0.01175 167 4XY -0.00817 -0.00201 -0.00513 0.00841 0.00143 168 4XZ 0.00307 -0.00182 0.00621 -0.00950 -0.00331 169 4YZ -0.00235 0.00193 0.00161 -0.01452 -0.00899 170 14 H 1S 0.02809 0.00550 0.02547 -0.01986 0.02744 171 2S 0.59841 0.20416 -0.04864 0.47475 -0.12272 172 15 H 1S -0.00682 -0.05583 -0.00717 -0.03204 0.01180 173 2S 0.46499 -0.83151 0.26105 -0.79377 -0.11462 174 16 H 1S -0.00681 0.05581 -0.00745 -0.03199 0.01183 175 2S 0.46483 0.83370 0.25688 -0.79331 -0.11420 176 17 H 1S -0.02559 0.01221 -0.01906 -0.01221 -0.06975 177 2S -0.58047 -0.31368 -0.39146 0.07944 -0.69709 178 18 H 1S -0.01829 0.02207 -0.02954 0.00954 0.03445 179 2S -0.27559 0.76794 -0.23762 0.42948 0.44762 180 19 H 1S -0.01827 -0.02225 -0.02943 0.00953 0.03443 181 2S -0.27528 -0.76982 -0.23402 0.42865 0.44708 182 20 H 1S 0.04298 -0.00059 0.02130 0.03371 0.07040 183 2S 0.39998 -0.48606 0.35846 0.12657 0.82479 184 21 H 1S 0.04299 0.00065 0.02130 0.03371 0.07039 185 2S 0.39994 0.48788 0.35604 0.12706 0.82500 186 22 H 1S 0.02814 -0.00536 0.02550 -0.01985 0.02746 187 2S 0.59866 -0.20449 -0.04760 0.47461 -0.12222 188 23 H 1S -0.02557 -0.01229 -0.01900 -0.01220 -0.06977 189 2S -0.58051 0.31165 -0.39303 0.07993 -0.69729 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21253 0.24289 0.24318 1 1 C 1S 0.00004 -0.00002 -0.11815 -0.00804 -0.00009 2 2S -0.00006 0.00003 0.18979 0.02430 0.00026 3 2PX -0.00008 0.00006 0.23632 0.03433 0.00037 4 2PY -0.02586 0.03033 -0.00009 0.00060 -0.05932 5 2PZ 0.00003 -0.00003 0.00919 -0.04413 -0.00046 6 3S -0.00047 0.00027 1.61072 0.09550 0.00116 7 3PX -0.00028 0.00018 0.92974 0.05253 0.00065 8 3PY 0.01436 0.21560 -0.00054 0.00202 -0.20286 9 3PZ 0.00013 -0.00010 -0.10402 -0.11740 -0.00124 10 4XX 0.00000 0.00000 -0.00116 0.00294 0.00003 11 4YY 0.00001 -0.00001 -0.02810 -0.00802 -0.00009 12 4ZZ -0.00001 0.00001 0.02833 0.00730 0.00008 13 4XY -0.00037 -0.00228 0.00001 -0.00005 0.00526 14 4XZ 0.00000 0.00000 0.01323 0.00177 0.00002 15 4YZ 0.00532 0.00119 0.00000 -0.00001 0.00038 16 2 C 1S -0.05192 0.00388 0.04855 0.01500 -0.01191 17 2S 0.07148 -0.03036 -0.09898 -0.03179 0.03511 18 2PX -0.05309 -0.04204 0.06713 0.04187 -0.02915 19 2PY 0.01400 -0.02040 -0.14947 -0.03629 0.03067 20 2PZ -0.14401 -0.00058 0.03278 -0.03322 -0.03738 21 3S 0.84142 0.21120 -0.67243 -0.15798 0.05328 22 3PX 0.08780 -0.06397 0.07700 -0.00380 -0.09262 23 3PY 0.06126 -0.31903 -0.25525 -0.04414 0.19809 24 3PZ -0.42794 0.03415 0.02925 -0.02679 -0.11226 25 4XX -0.00322 0.00275 0.00243 0.00304 -0.00189 26 4YY -0.01197 0.00214 0.00276 -0.00135 0.00171 27 4ZZ -0.00084 -0.00233 0.00043 0.00116 0.00063 28 4XY -0.00185 -0.00137 -0.01312 -0.00720 0.00065 29 4XZ 0.00345 -0.00009 -0.00097 -0.00154 0.00570 30 4YZ -0.00719 0.00171 0.00855 0.00374 -0.00254 31 3 C 1S 0.05190 -0.00384 0.04858 0.01472 0.01221 32 2S -0.07144 0.03027 -0.09902 -0.03100 -0.03575 33 2PX 0.05302 0.04207 0.06703 0.04121 0.03001 34 2PY 0.01398 -0.02029 0.14945 0.03563 0.03143 35 2PZ 0.14403 0.00066 0.03289 -0.03411 0.03667 36 3S -0.84131 -0.21177 -0.67289 -0.15621 -0.05647 37 3PX -0.08793 0.06399 0.07659 -0.00559 0.09254 38 3PY 0.06130 -0.31878 0.25532 0.04008 0.19894 39 3PZ 0.42799 -0.03399 0.02951 -0.02961 0.11165 40 4XX 0.00322 -0.00274 0.00243 0.00300 0.00196 41 4YY 0.01197 -0.00214 0.00277 -0.00132 -0.00173 42 4ZZ 0.00084 0.00233 0.00043 0.00118 -0.00061 43 4XY -0.00186 -0.00137 0.01313 0.00719 0.00080 44 4XZ -0.00345 0.00008 -0.00096 -0.00141 -0.00573 45 4YZ -0.00718 0.00172 -0.00856 -0.00368 -0.00262 46 4 H 1S -0.00001 0.00000 0.04470 0.00893 0.00010 47 2S 0.00006 -0.00004 0.01805 -0.08185 -0.00084 48 5 H 1S -0.00001 0.00003 0.04832 0.02837 0.00030 49 2S 0.00002 0.00003 -0.49732 0.11631 0.00118 50 6 O 1S -0.00305 -0.00578 0.03324 -0.00516 0.00174 51 2S 0.00960 0.00169 -0.03137 0.02443 0.00511 52 2PX 0.00771 -0.03864 0.16273 0.06624 0.05290 53 2PY 0.02387 0.01748 -0.21559 -0.02119 -0.01330 54 2PZ -0.04718 0.01207 -0.13277 -0.01016 -0.03873 55 3S 0.00505 0.11753 -0.53514 0.00074 -0.04983 56 3PX -0.00161 -0.06961 0.31846 0.08501 0.08261 57 3PY 0.00419 0.06784 -0.47997 -0.03366 -0.04660 58 3PZ -0.07383 0.01832 -0.23580 -0.02487 -0.07582 59 4XX 0.00324 -0.00255 0.00765 -0.00209 0.00450 60 4YY 0.00282 0.00024 0.01361 0.00674 0.00188 61 4ZZ -0.00686 -0.00603 0.01908 0.00284 0.00114 62 4XY -0.00372 -0.00213 -0.00367 -0.00089 0.00090 63 4XZ 0.00372 0.00093 0.01159 0.00225 0.00078 64 4YZ 0.00211 0.00104 0.00748 0.00186 -0.00034 65 7 O 1S 0.00302 0.00580 0.03318 -0.00513 -0.00184 66 2S -0.00958 -0.00172 -0.03132 0.02456 -0.00462 67 2PX -0.00781 0.03872 0.16264 0.06732 -0.05150 68 2PY 0.02375 0.01758 0.21554 0.02145 -0.01281 69 2PZ 0.04724 -0.01214 -0.13277 -0.01100 0.03849 70 3S -0.00467 -0.11768 -0.53424 -0.00032 0.04966 71 3PX 0.00142 0.06978 0.31827 0.08660 -0.08079 72 3PY 0.00392 0.06808 0.47971 0.03458 -0.04579 73 3PZ 0.07392 -0.01842 -0.23578 -0.02647 0.07528 74 4XX -0.00324 0.00254 0.00763 -0.00199 -0.00454 75 4YY -0.00282 -0.00024 0.01360 0.00679 -0.00174 76 4ZZ 0.00685 0.00603 0.01905 0.00286 -0.00108 77 4XY -0.00373 -0.00213 0.00368 0.00087 0.00091 78 4XZ -0.00372 -0.00092 0.01159 0.00227 -0.00073 79 4YZ 0.00212 0.00104 -0.00748 -0.00186 -0.00038 80 8 C 1S 0.09117 0.02790 -0.00942 0.04394 0.05520 81 2S -0.06290 -0.07103 0.00258 -0.02764 -0.06326 82 2PX -0.17537 -0.00053 0.02540 0.09764 0.20252 83 2PY 0.03148 -0.07780 0.01903 -0.03995 0.25378 84 2PZ -0.05796 0.00876 -0.05159 -0.06877 0.02291 85 3S -1.81718 -0.05394 0.24858 -0.97633 -0.91426 86 3PX -0.49538 -0.16656 -0.04137 0.63513 0.81745 87 3PY 0.46510 -0.46369 0.02964 -0.24492 1.08484 88 3PZ -0.37423 0.19106 -0.10865 -0.64569 0.05605 89 4XX 0.00349 0.00390 0.00459 0.01000 -0.00590 90 4YY 0.01318 0.00020 -0.00162 -0.00191 0.02272 91 4ZZ 0.00485 0.00575 -0.00572 0.00023 -0.00880 92 4XY -0.00358 -0.00078 -0.00327 -0.00846 0.00640 93 4XZ -0.00232 -0.00509 0.00018 -0.02492 -0.00676 94 4YZ -0.00325 0.00259 0.00856 0.01166 -0.00209 95 9 C 1S 0.00059 -0.05803 -0.01859 -0.03466 -0.01160 96 2S -0.01448 0.11048 0.02456 0.04147 0.03799 97 2PX -0.00347 -0.02136 0.01884 0.15793 -0.02777 98 2PY -0.07828 0.07860 0.04654 -0.20933 -0.05670 99 2PZ -0.04756 0.00386 -0.00179 -0.12850 -0.03740 100 3S 0.01019 0.53240 0.29968 0.60559 -0.07869 101 3PX 0.26921 -0.18456 -0.08922 0.65776 -0.02903 102 3PY -0.34017 0.71468 0.20174 -1.02016 -0.15031 103 3PZ -0.01902 0.06248 0.07292 -0.59086 -0.44376 104 4XX -0.00408 -0.00397 -0.00437 -0.00473 0.00315 105 4YY 0.00064 0.00247 -0.00223 -0.00068 -0.00229 106 4ZZ 0.00293 -0.01010 0.00201 0.00088 -0.00223 107 4XY 0.00897 -0.00171 0.00236 0.00644 0.00670 108 4XZ -0.00161 0.00982 0.00093 -0.00057 -0.00080 109 4YZ -0.00412 0.00893 -0.00325 -0.00334 -0.02066 110 10 C 1S -0.01356 0.08144 0.00851 -0.01342 -0.00895 111 2S 0.01510 -0.15594 -0.01262 0.02830 0.01013 112 2PX -0.01892 0.06570 0.04558 -0.04114 0.11672 113 2PY -0.02538 -0.03856 -0.02355 0.10180 -0.06106 114 2PZ -0.03706 -0.07642 -0.03241 0.09082 -0.09024 115 3S 0.07308 -0.80310 -0.24597 0.48942 0.29835 116 3PX -0.09669 0.45253 0.04765 -0.27524 0.33316 117 3PY -0.04507 -0.40577 -0.14577 0.40923 -0.31238 118 3PZ -0.02034 -0.68197 -0.06213 0.41345 -0.47632 119 4XX -0.00275 -0.00136 0.00255 -0.00208 -0.00239 120 4YY -0.00809 0.01526 -0.00032 -0.00924 -0.00684 121 4ZZ 0.00074 0.00357 -0.00317 0.01502 0.00910 122 4XY -0.00094 0.00452 0.00131 0.00564 0.00500 123 4XZ 0.00206 0.00025 0.00111 -0.00852 0.00085 124 4YZ 0.00087 -0.00605 -0.00087 0.00948 -0.00344 125 11 C 1S 0.01356 -0.08143 0.00855 -0.01362 0.00867 126 2S -0.01508 0.15593 -0.01269 0.02851 -0.00956 127 2PX 0.01891 -0.06566 0.04567 -0.03884 -0.11754 128 2PY -0.02537 -0.03849 0.02355 -0.10041 -0.06304 129 2PZ 0.03705 0.07640 -0.03242 0.08915 0.09206 130 3S -0.07304 0.80288 -0.24615 0.49587 -0.28825 131 3PX 0.09667 -0.45264 0.04803 -0.26879 -0.33875 132 3PY -0.04513 -0.40525 0.14602 -0.40225 -0.32032 133 3PZ 0.02032 0.68211 -0.06243 0.40443 0.48460 134 4XX 0.00274 0.00136 0.00256 -0.00213 0.00235 135 4YY 0.00810 -0.01527 -0.00032 -0.00940 0.00665 136 4ZZ -0.00073 -0.00357 -0.00317 0.01521 -0.00880 137 4XY -0.00094 0.00451 -0.00132 -0.00575 0.00489 138 4XZ -0.00206 -0.00026 0.00112 -0.00851 -0.00103 139 4YZ 0.00086 -0.00605 0.00087 -0.00940 -0.00364 140 12 C 1S -0.00057 0.05801 -0.01863 -0.03493 0.01091 141 2S 0.01448 -0.11046 0.02462 0.04227 -0.03714 142 2PX 0.00344 0.02142 0.01881 0.15741 0.03096 143 2PY -0.07824 0.07857 -0.04663 0.21036 -0.05246 144 2PZ 0.04760 -0.00390 -0.00179 -0.12938 0.03480 145 3S -0.01039 -0.53205 0.30032 0.60472 0.09073 146 3PX -0.26920 0.18477 -0.08954 0.65728 0.04230 147 3PY -0.34002 0.71455 -0.20215 1.02263 -0.12956 148 3PZ 0.01913 -0.06277 0.07283 -0.60027 0.43173 149 4XX 0.00408 0.00397 -0.00437 -0.00467 -0.00324 150 4YY -0.00064 -0.00246 -0.00223 -0.00071 0.00226 151 4ZZ -0.00293 0.01010 0.00200 0.00082 0.00227 152 4XY 0.00897 -0.00173 -0.00236 -0.00656 0.00657 153 4XZ 0.00161 -0.00981 0.00094 -0.00058 0.00078 154 4YZ -0.00412 0.00894 0.00325 0.00375 -0.02059 155 13 C 1S -0.09119 -0.02791 -0.00941 0.04507 -0.05431 156 2S 0.06293 0.07103 0.00255 -0.02892 0.06268 157 2PX 0.17537 0.00054 0.02550 0.10188 -0.20046 158 2PY 0.03147 -0.07782 -0.01906 0.03503 0.25455 159 2PZ 0.05791 -0.00881 -0.05152 -0.06806 -0.02445 160 3S 1.81744 0.05407 0.24867 -0.99495 0.89439 161 3PX 0.49540 0.16649 -0.04092 0.65241 -0.80432 162 3PY 0.46514 -0.46382 -0.02949 0.22351 1.08965 163 3PZ 0.37384 -0.19106 -0.10827 -0.64364 -0.06970 164 4XX -0.00349 -0.00390 0.00460 0.00989 0.00610 165 4YY -0.01319 -0.00020 -0.00162 -0.00148 -0.02276 166 4ZZ -0.00485 -0.00576 -0.00571 0.00007 0.00880 167 4XY -0.00358 -0.00077 0.00327 0.00831 0.00657 168 4XZ 0.00232 0.00509 0.00018 -0.02506 0.00625 169 4YZ -0.00325 0.00258 -0.00857 -0.01162 -0.00231 170 14 H 1S 0.00808 0.01988 0.01891 -0.04106 -0.04963 171 2S 1.16689 0.37624 -0.02314 -0.12662 -0.96519 172 15 H 1S -0.00845 -0.03282 -0.01908 0.00887 -0.02678 173 2S 0.36732 -1.00407 -0.35726 0.93265 0.07452 174 16 H 1S 0.00847 0.03281 -0.01912 0.00841 0.02695 175 2S -0.36716 1.00386 -0.35807 0.93388 -0.05565 176 17 H 1S 0.00073 -0.02882 -0.03634 -0.07084 0.02520 177 2S -0.04345 -0.42300 -0.30454 -0.11388 -0.15198 178 18 H 1S -0.00209 -0.04002 -0.00957 0.03923 -0.01398 179 2S -0.02004 -1.34321 0.25808 -0.76584 -0.68144 180 19 H 1S 0.00210 0.04001 -0.00958 0.03891 0.01477 181 2S 0.02008 1.34342 0.25748 -0.77896 0.66587 182 20 H 1S 0.02924 -0.00182 -0.02291 -0.00272 0.01254 183 2S 0.86398 -0.15922 0.60092 0.08203 0.27219 184 21 H 1S -0.02918 0.00182 -0.02289 -0.00242 -0.01258 185 2S -0.86394 0.15987 0.60033 0.08838 -0.27054 186 22 H 1S -0.00807 -0.01986 0.01890 -0.04205 0.04879 187 2S -1.16694 -0.37620 -0.02359 -0.14664 0.96245 188 23 H 1S -0.00075 0.02877 -0.03637 -0.07040 -0.02663 189 2S 0.04305 0.42258 -0.30502 -0.11868 0.14956 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32866 0.37585 1 1 C 1S 0.00001 0.00000 -0.00292 0.00000 -0.00001 2 2S -0.00002 -0.00001 -0.00488 -0.00003 0.00001 3 2PX -0.00002 -0.00001 0.00338 -0.00003 -0.00003 4 2PY 0.02141 0.00186 0.00005 -0.03267 -0.34546 5 2PZ 0.00000 0.00000 -0.00924 0.00000 0.00004 6 3S -0.00016 0.00002 0.02551 0.00021 0.00014 7 3PX -0.00007 0.00001 0.04987 0.00005 0.00008 8 3PY -0.08080 0.01705 0.00070 -0.94152 0.13311 9 3PZ 0.00001 0.00000 -0.02519 -0.00006 -0.00001 10 4XX 0.00000 0.00000 -0.00108 0.00000 0.00000 11 4YY 0.00001 0.00000 -0.00498 0.00000 0.00000 12 4ZZ -0.00001 0.00000 0.00101 0.00000 0.00001 13 4XY 0.00121 0.00072 -0.00001 0.01232 0.02170 14 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 15 4YZ -0.00467 -0.00091 0.00000 0.00452 -0.00610 16 2 C 1S 0.04398 -0.01576 -0.00554 0.01643 -0.10928 17 2S -0.08045 0.02067 0.02750 0.02450 0.10565 18 2PX 0.05161 -0.03571 -0.00326 -0.14080 -0.11442 19 2PY 0.00208 -0.01261 -0.01351 0.23685 -0.16483 20 2PZ 0.11185 -0.08274 -0.03872 0.09512 0.24879 21 3S -0.76727 0.31181 0.13495 -1.23530 2.60531 22 3PX -0.10671 0.13949 0.05348 -0.67973 -1.08472 23 3PY 0.16434 -0.06022 0.08540 1.77526 -1.84321 24 3PZ 0.44612 -0.23757 -0.00815 0.36217 1.04341 25 4XX 0.00363 -0.00040 0.00157 -0.00171 0.01137 26 4YY 0.00764 -0.00533 0.00591 0.02372 -0.02632 27 4ZZ -0.00130 -0.00168 -0.00283 -0.00712 0.00870 28 4XY 0.00037 0.00090 0.00608 -0.00491 0.00248 29 4XZ -0.00694 0.00197 -0.00532 0.01626 0.01081 30 4YZ 0.00414 -0.00114 0.00177 -0.00045 0.00496 31 3 C 1S -0.04400 0.01575 -0.00553 -0.01643 0.10928 32 2S 0.08050 -0.02065 0.02757 -0.02449 -0.10567 33 2PX -0.05160 0.03565 -0.00351 0.14077 0.11451 34 2PY 0.00200 -0.01259 0.01316 0.23687 -0.16481 35 2PZ -0.11186 0.08272 -0.03870 -0.09521 -0.24878 36 3S 0.76759 -0.31172 0.13344 1.23560 -2.60502 37 3PX 0.10679 -0.13944 0.05261 0.67964 1.08480 38 3PY 0.16417 -0.06026 -0.08803 1.77506 -1.84346 39 3PZ -0.44615 0.23755 -0.00784 -0.36228 -1.04305 40 4XX -0.00363 0.00040 0.00157 0.00172 -0.01135 41 4YY -0.00764 0.00534 0.00594 -0.02371 0.02632 42 4ZZ 0.00130 0.00168 -0.00284 0.00711 -0.00871 43 4XY 0.00036 0.00088 -0.00608 -0.00493 0.00249 44 4XZ 0.00694 -0.00197 -0.00529 -0.01627 -0.01080 45 4YZ 0.00413 -0.00114 -0.00177 -0.00044 0.00496 46 4 H 1S -0.00001 0.00001 0.00937 0.00001 -0.00001 47 2S 0.00002 -0.00002 0.00366 -0.00007 -0.00001 48 5 H 1S -0.00001 -0.00001 0.00404 0.00000 0.00002 49 2S 0.00005 0.00000 0.02592 0.00002 -0.00008 50 6 O 1S 0.00149 0.00156 0.00072 -0.02053 -0.03943 51 2S -0.01866 0.01698 -0.00105 0.05548 0.02452 52 2PX -0.00891 0.00539 0.00400 0.21019 0.19611 53 2PY -0.03110 -0.00188 -0.01640 -0.07456 0.00618 54 2PZ 0.03828 -0.00242 -0.01065 -0.13822 -0.12028 55 3S 0.05959 -0.10203 -0.02486 0.19584 0.93426 56 3PX 0.05477 -0.04176 -0.00500 0.50974 0.38651 57 3PY -0.02174 0.00093 0.00431 -0.20637 0.29355 58 3PZ 0.02758 0.00810 -0.00081 -0.33734 -0.26312 59 4XX -0.00185 0.00650 -0.00258 0.00337 -0.01615 60 4YY -0.00868 0.00745 0.00172 -0.00974 -0.00149 61 4ZZ 0.00263 0.00355 0.00178 0.00277 -0.02686 62 4XY 0.00533 0.00117 0.00083 0.02202 -0.02849 63 4XZ -0.00538 0.00133 0.00106 0.00176 -0.01162 64 4YZ -0.00365 0.00513 -0.00049 -0.01347 0.00893 65 7 O 1S -0.00149 -0.00156 0.00069 0.02054 0.03944 66 2S 0.01865 -0.01698 -0.00097 -0.05549 -0.02449 67 2PX 0.00884 -0.00540 0.00432 -0.21017 -0.19606 68 2PY -0.03116 -0.00186 0.01651 -0.07454 0.00619 69 2PZ -0.03827 0.00244 -0.01088 0.13825 0.12029 70 3S -0.05954 0.10206 -0.02466 -0.19619 -0.93464 71 3PX -0.05488 0.04176 -0.00427 -0.50973 -0.38650 72 3PY -0.02184 0.00091 -0.00399 -0.20630 0.29369 73 3PZ -0.02752 -0.00810 -0.00132 0.33745 0.26317 74 4XX 0.00186 -0.00650 -0.00256 -0.00338 0.01617 75 4YY 0.00867 -0.00745 0.00171 0.00974 0.00151 76 4ZZ -0.00263 -0.00355 0.00178 -0.00276 0.02688 77 4XY 0.00534 0.00116 -0.00086 0.02202 -0.02848 78 4XZ 0.00537 -0.00134 0.00107 -0.00175 0.01163 79 4YZ -0.00365 0.00513 0.00051 -0.01347 0.00893 80 8 C 1S -0.01097 -0.01792 0.01192 0.00337 -0.00384 81 2S 0.00010 0.02395 -0.00978 0.00579 0.01644 82 2PX -0.12729 -0.09737 0.00808 -0.07066 -0.00513 83 2PY 0.19871 0.14034 -0.07226 -0.04720 0.02478 84 2PZ -0.18127 0.24948 -0.03192 0.02274 -0.02774 85 3S 0.25368 0.26997 -0.49705 -0.19249 -0.07174 86 3PX -0.65400 -0.41244 0.11317 -0.05732 -0.02048 87 3PY 0.70980 0.52239 -0.29487 -0.22151 0.12648 88 3PZ -0.61523 1.00781 0.12880 0.02536 -0.17234 89 4XX -0.00762 0.00338 -0.00197 -0.01236 -0.00457 90 4YY 0.01256 0.00851 0.01261 -0.00219 0.00102 91 4ZZ -0.01054 -0.01303 -0.01021 0.01118 -0.00075 92 4XY -0.00378 -0.00259 -0.02350 -0.00268 0.00149 93 4XZ 0.00332 0.01072 0.00383 -0.00300 0.00018 94 4YZ -0.00447 0.00441 0.00492 0.00143 0.00076 95 9 C 1S 0.02262 0.05273 0.05187 -0.01297 -0.00627 96 2S -0.02689 -0.06036 -0.04465 -0.01101 -0.06163 97 2PX -0.01671 -0.16497 0.06286 0.05353 -0.00465 98 2PY 0.02366 0.03932 0.12529 0.02937 0.00240 99 2PZ 0.05214 0.02387 -0.22910 0.00989 -0.01479 100 3S -0.62033 -1.30350 -1.51920 0.39005 0.48302 101 3PX 0.00375 -0.63299 0.41254 0.01022 -0.00146 102 3PY 0.09907 0.09480 0.87521 -0.10745 -0.31412 103 3PZ 0.12191 0.28299 -1.42359 0.09494 0.19167 104 4XX -0.00045 0.00790 -0.00036 0.01061 0.00651 105 4YY -0.01374 -0.01971 -0.00194 -0.00875 -0.00471 106 4ZZ 0.01530 0.01836 0.00956 -0.00543 -0.00785 107 4XY 0.01025 -0.00892 0.00474 -0.01042 0.01102 108 4XZ -0.00451 -0.01093 0.00360 0.00040 0.00052 109 4YZ -0.00071 0.01671 -0.01763 0.00294 0.00667 110 10 C 1S 0.01997 0.04514 -0.06146 0.01577 0.01480 111 2S -0.01990 -0.05048 0.04019 -0.03188 -0.00787 112 2PX 0.03743 0.06475 0.03413 -0.03036 0.01096 113 2PY 0.06439 0.19072 0.04289 0.01181 -0.02405 114 2PZ -0.10286 0.02028 -0.14404 0.04143 0.04370 115 3S -0.47234 -1.31316 2.01250 -0.38997 -0.65546 116 3PX 0.21324 0.24084 0.29119 -0.08875 -0.06432 117 3PY 0.25057 1.30200 0.74193 0.15987 0.23430 118 3PZ -0.44842 -0.07553 -1.18473 0.20405 0.43567 119 4XX -0.00195 -0.00434 0.00309 0.00270 0.00745 120 4YY 0.01177 0.02230 0.00822 0.00182 -0.00673 121 4ZZ -0.00582 -0.01558 -0.02128 -0.00654 -0.00175 122 4XY 0.00184 -0.00179 -0.01162 -0.00158 0.00108 123 4XZ 0.00625 0.01613 -0.00160 -0.00120 0.01036 124 4YZ -0.00582 -0.00175 0.03135 -0.00039 0.00211 125 11 C 1S -0.01995 -0.04520 -0.06139 -0.01586 -0.01480 126 2S 0.01985 0.05052 0.04010 0.03194 0.00783 127 2PX -0.03739 -0.06465 0.03418 0.03044 -0.01096 128 2PY 0.06457 0.19068 -0.04317 0.01173 -0.02410 129 2PZ 0.10275 -0.02052 -0.14393 -0.04161 -0.04370 130 3S 0.47157 1.31513 2.01070 0.39316 0.65537 131 3PX -0.21286 -0.24018 0.29130 0.08924 0.06446 132 3PY 0.25139 1.30138 -0.74413 0.15851 0.23416 133 3PZ 0.44790 0.07381 -1.18417 -0.20590 -0.43569 134 4XX 0.00195 0.00434 0.00310 -0.00270 -0.00744 135 4YY -0.01177 -0.02229 0.00822 -0.00181 0.00672 136 4ZZ 0.00581 0.01555 -0.02128 0.00651 0.00175 137 4XY 0.00184 -0.00179 0.01163 -0.00156 0.00108 138 4XZ -0.00624 -0.01613 -0.00160 0.00120 -0.01035 139 4YZ -0.00580 -0.00176 -0.03136 -0.00044 0.00211 140 12 C 1S -0.02259 -0.05268 0.05190 0.01304 0.00626 141 2S 0.02684 0.06032 -0.04471 0.01093 0.06160 142 2PX 0.01652 0.16505 0.06274 -0.05337 0.00461 143 2PY 0.02335 0.03916 -0.12548 0.02921 0.00235 144 2PZ -0.05197 -0.02410 -0.22902 -0.01034 0.01482 145 3S 0.61992 1.30191 -1.51990 -0.39224 -0.48286 146 3PX -0.00458 0.63340 0.41185 -0.00955 0.00128 147 3PY 0.09772 0.09369 -0.87588 -0.10869 -0.31422 148 3PZ -0.12115 -0.28435 -1.42290 -0.09717 -0.19150 149 4XX 0.00046 -0.00790 -0.00034 -0.01061 -0.00651 150 4YY 0.01374 0.01972 -0.00195 0.00876 0.00472 151 4ZZ -0.01530 -0.01835 0.00956 0.00543 0.00785 152 4XY 0.01027 -0.00892 -0.00471 -0.01042 0.01102 153 4XZ 0.00451 0.01095 0.00359 -0.00040 -0.00053 154 4YZ -0.00073 0.01670 0.01762 0.00296 0.00667 155 13 C 1S 0.01092 0.01793 0.01191 -0.00334 0.00384 156 2S -0.00007 -0.02396 -0.00976 -0.00582 -0.01643 157 2PX 0.12716 0.09743 0.00793 0.07071 0.00510 158 2PY 0.19875 0.14027 0.07216 -0.04718 0.02482 159 2PZ 0.18130 -0.24959 -0.03166 -0.02273 0.02774 160 3S -0.25267 -0.27034 -0.49722 0.19162 0.07170 161 3PX 0.65331 0.41264 0.11286 0.05763 0.02050 162 3PY 0.70980 0.52207 0.29471 -0.22100 0.12653 163 3PZ 0.61578 -1.00793 0.12974 -0.02518 0.17241 164 4XX 0.00760 -0.00338 -0.00197 0.01237 0.00457 165 4YY -0.01256 -0.00849 0.01260 0.00220 -0.00102 166 4ZZ 0.01055 0.01301 -0.01021 -0.01119 0.00075 167 4XY -0.00380 -0.00257 0.02351 -0.00265 0.00149 168 4XZ -0.00329 -0.01071 0.00382 0.00300 -0.00017 169 4YZ -0.00444 0.00441 -0.00494 0.00141 0.00077 170 14 H 1S 0.00581 0.01382 -0.04455 -0.02870 -0.01231 171 2S 0.47102 -0.15899 0.07145 0.25760 0.02319 172 15 H 1S -0.06994 -0.07949 -0.02792 -0.03993 -0.00378 173 2S -0.00830 0.10511 -0.41950 -0.12497 0.15008 174 16 H 1S 0.06993 0.07945 -0.02805 0.03989 0.00381 175 2S 0.00698 -0.10545 -0.41963 0.12446 -0.15022 176 17 H 1S 0.06271 0.00499 -0.03231 -0.04681 0.00197 177 2S 1.30632 -0.62458 0.18578 -0.23518 0.19411 178 18 H 1S 0.02291 0.06795 0.08766 -0.00275 0.02643 179 2S -0.45912 0.17267 0.19495 0.12682 0.18585 180 19 H 1S -0.02297 -0.06788 0.08773 0.00288 -0.02644 181 2S 0.46003 -0.17247 0.19531 -0.12664 -0.18583 182 20 H 1S -0.03620 0.02344 0.00047 0.04912 0.07991 183 2S -0.69451 0.35887 -0.21872 0.30120 -1.11740 184 21 H 1S 0.03619 -0.02345 0.00056 -0.04911 -0.07989 185 2S 0.69418 -0.35904 -0.21780 -0.30147 1.11719 186 22 H 1S -0.00578 -0.01386 -0.04458 0.02864 0.01230 187 2S -0.47082 0.15905 0.07155 -0.25761 -0.02320 188 23 H 1S -0.06258 -0.00503 -0.03236 0.04672 -0.00193 189 2S -1.30588 0.62467 0.18467 0.23545 -0.19392 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47079 0.48268 0.48734 0.50574 1 1 C 1S 0.00000 0.00507 0.00001 0.00298 0.01419 2 2S 0.00000 -0.28765 -0.00007 -0.24098 -0.11619 3 2PX -0.00004 -0.37691 -0.00002 -0.46263 -0.23498 4 2PY 0.07949 -0.00018 0.21602 0.00003 -0.00007 5 2PZ -0.00003 0.16338 0.00011 -0.04665 -0.07777 6 3S 0.00001 0.77679 0.00018 0.56231 0.14365 7 3PX 0.00006 0.81139 -0.00004 1.06156 0.33951 8 3PY -0.00689 0.00028 -0.25586 0.00002 0.00020 9 3PZ 0.00009 -0.35798 -0.00024 0.13616 0.27239 10 4XX 0.00000 -0.02731 -0.00002 0.00525 0.01895 11 4YY 0.00000 0.04093 0.00002 0.01631 0.01110 12 4ZZ 0.00000 -0.00171 0.00001 -0.02056 -0.01369 13 4XY -0.00516 0.00000 -0.01081 0.00000 0.00000 14 4XZ 0.00001 0.00232 -0.00001 0.03194 0.00198 15 4YZ 0.00290 0.00000 -0.00306 0.00000 0.00000 16 2 C 1S 0.01374 -0.00815 0.01266 0.00986 0.01874 17 2S -0.03206 -0.19196 -0.08256 0.04572 -0.10565 18 2PX 0.05425 -0.08926 0.13667 -0.15296 0.04656 19 2PY -0.01518 0.31212 -0.03302 -0.03249 -0.15513 20 2PZ -0.00714 0.19943 -0.02990 -0.18396 -0.25145 21 3S -0.22180 0.04050 0.02820 -0.00089 0.07826 22 3PX -0.07280 0.10086 -0.13439 0.26866 -0.00621 23 3PY 0.00507 -0.39990 -0.15600 0.11772 0.13889 24 3PZ 0.00632 -0.28604 0.04595 0.14195 0.28019 25 4XX -0.00093 0.01307 -0.01044 0.01254 -0.01139 26 4YY -0.00051 -0.06762 -0.00210 0.00048 -0.00392 27 4ZZ 0.00006 0.00998 0.00935 0.00675 0.01964 28 4XY -0.00124 -0.00022 -0.00384 0.00749 -0.01784 29 4XZ -0.00356 0.03392 -0.00247 -0.01448 -0.01266 30 4YZ 0.00073 -0.00280 0.00341 -0.01020 0.00186 31 3 C 1S -0.01374 -0.00812 -0.01267 0.00983 0.01873 32 2S 0.03210 -0.19206 0.08223 0.04581 -0.10569 33 2PX -0.05426 -0.08918 -0.13655 -0.15311 0.04665 34 2PY -0.01515 -0.31207 -0.03341 0.03250 0.15508 35 2PZ 0.00704 0.19945 0.03029 -0.18399 -0.25146 36 3S 0.22177 0.04011 -0.02824 -0.00026 0.07836 37 3PX 0.07285 0.10091 0.13422 0.26857 -0.00663 38 3PY 0.00504 0.39971 -0.15533 -0.11746 -0.13894 39 3PZ -0.00624 -0.28629 -0.04644 0.14224 0.28038 40 4XX 0.00092 0.01305 0.01043 0.01256 -0.01139 41 4YY 0.00052 -0.06762 0.00202 0.00047 -0.00392 42 4ZZ -0.00005 0.01000 -0.00933 0.00674 0.01964 43 4XY -0.00124 0.00024 -0.00382 -0.00750 0.01783 44 4XZ 0.00355 0.03392 0.00253 -0.01448 -0.01266 45 4YZ 0.00073 0.00280 0.00339 0.01020 -0.00186 46 4 H 1S 0.00003 -0.00250 -0.00010 0.19722 0.08028 47 2S 0.00002 0.02737 -0.00007 0.20381 0.12795 48 5 H 1S -0.00002 0.03608 0.00004 -0.06175 -0.02969 49 2S -0.00004 0.02052 0.00002 -0.03604 -0.12335 50 6 O 1S 0.00430 0.01239 0.00557 -0.00025 -0.00861 51 2S -0.03213 -0.00215 -0.01299 0.08494 0.06225 52 2PX -0.06330 -0.10442 -0.05503 -0.05976 -0.02801 53 2PY 0.01032 0.06615 0.01697 0.04706 0.10926 54 2PZ 0.00571 0.02794 0.03820 -0.08023 -0.14358 55 3S 0.00771 -0.31749 -0.07903 -0.41217 -0.20975 56 3PX -0.03929 0.07200 -0.01398 -0.03379 -0.02320 57 3PY 0.00049 -0.28064 -0.00129 -0.14228 -0.05493 58 3PZ 0.02358 0.03025 0.01584 -0.09137 -0.03178 59 4XX -0.00493 0.03483 -0.00565 0.01420 -0.00666 60 4YY -0.01062 -0.06146 -0.00718 -0.01549 -0.00578 61 4ZZ -0.00236 0.03797 0.01304 0.04764 0.01192 62 4XY 0.00459 0.02822 0.02220 0.02602 0.00350 63 4XZ 0.00106 0.00409 -0.00739 0.01171 0.03732 64 4YZ -0.00452 -0.01165 -0.01163 -0.00594 0.00328 65 7 O 1S -0.00431 0.01240 -0.00557 -0.00026 -0.00861 66 2S 0.03218 -0.00214 0.01295 0.08491 0.06227 67 2PX 0.06331 -0.10446 0.05497 -0.05974 -0.02801 68 2PY 0.01034 -0.06618 0.01690 -0.04708 -0.10927 69 2PZ -0.00574 0.02796 -0.03811 -0.08032 -0.14357 70 3S -0.00773 -0.31786 0.07911 -0.41194 -0.20970 71 3PX 0.03927 0.07201 0.01414 -0.03361 -0.02306 72 3PY 0.00045 0.28074 -0.00111 0.14226 0.05495 73 3PZ -0.02363 0.03025 -0.01574 -0.09142 -0.03189 74 4XX 0.00494 0.03483 0.00569 0.01418 -0.00665 75 4YY 0.01063 -0.06145 0.00712 -0.01550 -0.00578 76 4ZZ 0.00237 0.03800 -0.01304 0.04762 0.01192 77 4XY 0.00458 -0.02826 0.02219 -0.02602 -0.00352 78 4XZ -0.00105 0.00409 0.00739 0.01173 0.03731 79 4YZ -0.00452 0.01167 -0.01162 0.00593 -0.00327 80 8 C 1S 0.05512 -0.00113 0.01134 0.00270 0.00001 81 2S 0.01998 -0.05978 -0.00343 -0.03139 -0.02589 82 2PX 0.10088 0.13112 -0.11101 0.09582 -0.10949 83 2PY -0.03750 0.13576 0.20433 -0.18403 0.18475 84 2PZ -0.04934 0.07603 0.06183 -0.08304 -0.07401 85 3S -1.77133 0.12273 -0.10749 -0.00975 0.18530 86 3PX 1.19907 -0.12356 -0.31811 -0.10239 0.06910 87 3PY 0.28897 -0.11977 1.16056 0.16221 -0.20096 88 3PZ -1.30019 -0.12808 -0.01408 0.13435 0.09862 89 4XX 0.01213 0.02861 -0.02011 -0.00501 -0.00668 90 4YY -0.00251 -0.02828 0.00829 0.02652 -0.03808 91 4ZZ -0.00422 -0.01175 0.01229 -0.02126 0.04463 92 4XY 0.00207 0.01469 0.00867 0.00410 -0.02391 93 4XZ -0.02780 0.00251 -0.00737 0.01478 -0.02427 94 4YZ 0.00110 0.01624 -0.00116 -0.00478 -0.00333 95 9 C 1S -0.07624 0.00680 -0.04855 0.01033 -0.00189 96 2S 0.06356 -0.11349 -0.00613 0.03894 -0.02975 97 2PX 0.08868 0.10272 -0.12949 -0.14275 0.01767 98 2PY -0.12643 0.06455 -0.06698 -0.04984 -0.03019 99 2PZ -0.16754 -0.08954 0.11048 0.09149 -0.30083 100 3S 2.15764 -0.01247 2.35334 -0.27746 -0.19130 101 3PX 0.72257 -0.04304 -0.78351 0.34789 -0.10175 102 3PY -1.79908 -0.04448 -1.08187 0.24976 0.14304 103 3PZ -0.25987 0.15579 2.28429 -0.26594 0.48196 104 4XX -0.00393 -0.01018 0.01326 -0.00326 0.02659 105 4YY -0.00237 0.00730 0.00984 -0.00007 -0.00478 106 4ZZ 0.01308 -0.00746 -0.02342 0.01632 -0.01568 107 4XY 0.00540 0.00751 -0.00470 0.01587 -0.01493 108 4XZ -0.00924 0.01512 -0.01109 0.01679 0.00323 109 4YZ 0.01644 0.01781 0.01284 -0.02505 0.02606 110 10 C 1S 0.09085 -0.00824 0.03935 -0.01124 -0.00342 111 2S -0.02618 -0.05810 -0.01508 -0.16069 -0.30060 112 2PX -0.08711 0.17997 -0.01928 0.17609 -0.01671 113 2PY 0.17888 -0.04509 -0.21612 0.25562 -0.10600 114 2PZ 0.06269 0.12342 0.19509 -0.07026 0.17616 115 3S -3.40705 0.14761 -1.77343 0.41927 0.32197 116 3PX -0.60406 -0.14794 -0.49474 -0.20001 0.03201 117 3PY 2.40481 0.16198 -1.51978 -0.30228 0.17382 118 3PZ 1.28301 -0.14915 2.38801 0.03414 -0.18743 119 4XX -0.00366 0.00114 -0.00032 0.00928 0.00717 120 4YY 0.01032 0.00338 -0.02146 -0.05326 -0.02523 121 4ZZ -0.00675 -0.02075 0.01179 0.00067 -0.04693 122 4XY -0.00264 -0.00772 -0.00232 0.00503 -0.00580 123 4XZ 0.00371 0.00283 0.00768 0.00925 0.02638 124 4YZ 0.01067 0.01669 0.00626 -0.02105 0.00613 125 11 C 1S -0.09085 -0.00821 -0.03935 -0.01128 -0.00341 126 2S 0.02614 -0.05815 0.01514 -0.16072 -0.30065 127 2PX 0.08715 0.18001 0.01928 0.17615 -0.01659 128 2PY 0.17881 0.04540 -0.21586 -0.25592 0.10614 129 2PZ -0.06277 0.12369 -0.19474 -0.07031 0.17621 130 3S 3.40715 0.14588 1.77318 0.42090 0.32152 131 3PX 0.60487 -0.14849 0.49446 -0.19958 0.03171 132 3PY 2.40408 -0.15988 -1.52152 0.30011 -0.17398 133 3PZ -1.28405 -0.14637 -2.38752 0.03140 -0.18696 134 4XX 0.00365 0.00115 0.00031 0.00929 0.00718 135 4YY -0.01032 0.00333 0.02153 -0.05323 -0.02525 136 4ZZ 0.00674 -0.02073 -0.01183 0.00063 -0.04693 137 4XY -0.00265 0.00772 -0.00230 -0.00505 0.00580 138 4XZ -0.00370 0.00284 -0.00767 0.00926 0.02639 139 4YZ 0.01068 -0.01672 0.00620 0.02108 -0.00615 140 12 C 1S 0.07624 0.00674 0.04854 0.01038 -0.00191 141 2S -0.06355 -0.11354 0.00595 0.03893 -0.02977 142 2PX -0.08879 0.10260 0.12980 -0.14260 0.01776 143 2PY -0.12634 -0.06456 -0.06722 0.04984 0.03007 144 2PZ 0.16756 -0.08942 -0.11068 0.09119 -0.30090 145 3S -2.15774 -0.00972 -2.35299 -0.27996 -0.19076 146 3PX -0.72296 -0.04423 0.78300 0.34887 -0.10187 147 3PY -1.79888 0.04571 -1.08269 -0.25091 -0.14246 148 3PZ 0.26063 0.15862 -2.28319 -0.26835 0.48237 149 4XX 0.00393 -0.01016 -0.01328 -0.00328 0.02660 150 4YY 0.00239 0.00730 -0.00981 -0.00006 -0.00482 151 4ZZ -0.01309 -0.00748 0.02338 0.01633 -0.01566 152 4XY 0.00540 -0.00748 -0.00468 -0.01587 0.01492 153 4XZ 0.00924 0.01511 0.01109 0.01682 0.00323 154 4YZ 0.01643 -0.01784 0.01279 0.02507 -0.02606 155 13 C 1S -0.05512 -0.00112 -0.01134 0.00269 0.00002 156 2S -0.01998 -0.05977 0.00339 -0.03141 -0.02593 157 2PX -0.10090 0.13087 0.11107 0.09603 -0.10949 158 2PY -0.03743 -0.13594 0.20387 0.18419 -0.18482 159 2PZ 0.04936 0.07622 -0.06173 -0.08321 -0.07398 160 3S 1.77133 0.12262 0.10761 -0.00980 0.18525 161 3PX -1.19911 -0.12383 0.31828 -0.10194 0.06916 162 3PY 0.28977 0.11828 1.16089 -0.16085 0.20086 163 3PZ 1.30004 -0.12794 0.01317 0.13424 0.09837 164 4XX -0.01213 0.02857 0.02015 -0.00499 -0.00668 165 4YY 0.00252 -0.02828 -0.00837 0.02651 -0.03808 166 4ZZ 0.00423 -0.01170 -0.01227 -0.02128 0.04463 167 4XY 0.00209 -0.01471 0.00866 -0.00408 0.02389 168 4XZ 0.02780 0.00251 0.00735 0.01478 -0.02429 169 4YZ 0.00110 -0.01623 -0.00118 0.00474 0.00338 170 14 H 1S -0.04493 0.11393 -0.06254 0.00738 -0.11359 171 2S -0.28596 -0.09340 0.03034 -0.03070 0.04432 172 15 H 1S -0.08707 0.05092 0.03838 -0.01634 -0.04432 173 2S 0.73445 0.00389 0.27744 -0.04338 -0.05332 174 16 H 1S 0.08708 0.05095 -0.03826 -0.01640 -0.04435 175 2S -0.73453 0.00412 -0.27741 -0.04355 -0.05320 176 17 H 1S 0.06897 -0.07654 -0.05932 -0.02490 0.12944 177 2S 0.25763 -0.03267 0.21489 0.05805 -0.04964 178 18 H 1S -0.04304 -0.00055 -0.03498 -0.10829 -0.10308 179 2S 0.99320 -0.08120 0.48815 -0.02933 -0.04175 180 19 H 1S 0.04302 -0.00055 0.03510 -0.10817 -0.10305 181 2S -0.99317 -0.08072 -0.48825 -0.02968 -0.04155 182 20 H 1S -0.02022 -0.12543 -0.04247 0.08164 0.11492 183 2S -0.14687 0.00116 -0.22675 -0.14820 0.09061 184 21 H 1S 0.02029 -0.12546 0.04224 0.08168 0.11493 185 2S 0.14680 0.00104 0.22695 -0.14811 0.09047 186 22 H 1S 0.04493 0.11383 0.06267 0.00744 -0.11362 187 2S 0.28595 -0.09334 -0.03042 -0.03078 0.04432 188 23 H 1S -0.06895 -0.07668 0.05928 -0.02481 0.12945 189 2S -0.25757 -0.03259 -0.21498 0.05783 -0.04952 71 72 73 74 75 V V V V V Eigenvalues -- 0.53042 0.53413 0.54683 0.57018 0.57365 1 1 C 1S 0.01472 -0.02379 -0.00001 -0.00487 0.00000 2 2S -0.12771 0.14549 0.00010 0.04254 0.00002 3 2PX -0.25155 0.23513 0.00007 -0.00960 0.00004 4 2PY -0.00025 -0.00007 -0.84193 -0.00017 -0.01978 5 2PZ 0.11798 -0.27329 0.00006 -0.17855 -0.00003 6 3S 0.19825 -0.25669 -0.00011 -0.05970 -0.00001 7 3PX 0.42791 -0.21580 0.00005 -0.01883 -0.00018 8 3PY 0.00047 0.00010 1.45726 0.00029 0.06898 9 3PZ -0.20267 0.57038 -0.00027 0.50264 0.00011 10 4XX -0.00472 0.01346 0.00000 0.00460 0.00000 11 4YY 0.03147 -0.02835 -0.00002 -0.01602 -0.00001 12 4ZZ 0.00012 -0.02568 0.00002 -0.00235 0.00000 13 4XY 0.00002 0.00001 0.07804 0.00001 -0.00730 14 4XZ -0.00639 0.03329 0.00001 0.01475 -0.00001 15 4YZ -0.00001 -0.00001 -0.03726 0.00000 0.01232 16 2 C 1S 0.01558 -0.00739 0.05309 0.00443 0.01015 17 2S 0.06390 0.23104 -0.12344 0.14754 0.21243 18 2PX 0.20926 -0.39018 0.16939 0.11867 0.05085 19 2PY -0.15265 -0.00937 0.03921 0.07924 0.12242 20 2PZ 0.00096 -0.07383 -0.09120 0.01534 0.24528 21 3S 0.00832 -0.29957 -1.13758 -0.44999 -0.77806 22 3PX -0.16551 0.49349 0.11983 -0.18186 0.01659 23 3PY 0.29043 -0.00680 0.91204 -0.28381 0.03842 24 3PZ -0.11893 0.05501 -0.34824 -0.00790 -0.69094 25 4XX 0.00583 -0.01555 0.01097 -0.02033 -0.00937 26 4YY 0.01926 0.03908 -0.00174 0.01235 0.02748 27 4ZZ 0.00673 -0.00922 0.00143 0.03422 0.00807 28 4XY -0.01430 0.04177 0.01513 -0.02006 0.00517 29 4XZ -0.01463 -0.00761 -0.02099 -0.00393 0.00571 30 4YZ 0.01253 -0.03257 -0.01287 -0.03677 0.00157 31 3 C 1S 0.01555 -0.00738 -0.05309 0.00441 -0.01016 32 2S 0.06394 0.23103 0.12341 0.14754 -0.21251 33 2PX 0.20922 -0.39036 -0.16951 0.11873 -0.05070 34 2PY 0.15266 0.00919 0.03931 -0.07902 0.12226 35 2PZ 0.00102 -0.07394 0.09126 0.01534 -0.24532 36 3S 0.00923 -0.29981 1.13772 -0.44956 0.77807 37 3PX -0.16578 0.49397 -0.11971 -0.18219 -0.01694 38 3PY -0.28981 0.00662 0.91185 0.28394 0.03880 39 3PZ -0.11860 0.05507 0.34802 -0.00790 0.69107 40 4XX 0.00582 -0.01556 -0.01097 -0.02032 0.00937 41 4YY 0.01926 0.03911 0.00175 0.01232 -0.02751 42 4ZZ 0.00673 -0.00924 -0.00146 0.03422 -0.00806 43 4XY 0.01430 -0.04177 0.01513 0.02006 0.00519 44 4XZ -0.01462 -0.00761 0.02099 -0.00394 -0.00570 45 4YZ -0.01255 0.03257 -0.01290 0.03677 0.00157 46 4 H 1S 0.01065 0.13748 0.00001 0.04864 -0.00004 47 2S 0.06612 0.09237 -0.00006 0.11447 -0.00003 48 5 H 1S 0.04495 -0.16943 0.00006 -0.05845 -0.00001 49 2S 0.04744 -0.08218 0.00015 -0.22633 -0.00010 50 6 O 1S -0.00684 0.00080 0.01249 -0.00456 0.00378 51 2S 0.07962 -0.16993 -0.09230 -0.00831 -0.00555 52 2PX -0.01618 -0.07247 0.00406 -0.00797 0.01600 53 2PY 0.15933 -0.18305 -0.28462 -0.08655 0.04993 54 2PZ -0.04356 -0.03347 0.05241 -0.04929 -0.06450 55 3S -0.26344 0.62582 0.39554 0.15532 -0.27081 56 3PX 0.03666 0.03177 -0.30871 0.04028 -0.14016 57 3PY -0.07306 0.20207 0.03554 0.04235 -0.05917 58 3PZ 0.04929 -0.15999 0.11000 -0.07113 0.05634 59 4XX 0.01478 -0.04575 0.02725 0.00299 -0.02933 60 4YY -0.01481 -0.00481 0.00371 0.00236 0.00241 61 4ZZ 0.01593 -0.05301 -0.02129 -0.01111 0.00322 62 4XY 0.00092 0.00521 -0.06198 0.00506 -0.01651 63 4XZ 0.02721 -0.04395 -0.04614 -0.00007 0.02630 64 4YZ 0.00166 -0.00885 0.01952 0.00623 -0.00077 65 7 O 1S -0.00684 0.00080 -0.01247 -0.00457 -0.00377 66 2S 0.07968 -0.16992 0.09230 -0.00826 0.00555 67 2PX -0.01617 -0.07244 -0.00402 -0.00801 -0.01595 68 2PY -0.15949 0.18300 -0.28458 0.08650 0.04997 69 2PZ -0.04357 -0.03346 -0.05231 -0.04929 0.06450 70 3S -0.26360 0.62558 -0.39557 0.15525 0.27078 71 3PX 0.03691 0.03173 0.30874 0.04039 0.14010 72 3PY 0.07306 -0.20202 0.03556 -0.04237 -0.05913 73 3PZ 0.04917 -0.15992 -0.11000 -0.07122 -0.05632 74 4XX 0.01477 -0.04576 -0.02724 0.00300 0.02933 75 4YY -0.01480 -0.00481 -0.00368 0.00236 -0.00240 76 4ZZ 0.01594 -0.05301 0.02130 -0.01109 -0.00322 77 4XY -0.00096 -0.00522 -0.06195 -0.00509 -0.01651 78 4XZ 0.02722 -0.04392 0.04612 -0.00008 -0.02630 79 4YZ -0.00165 0.00886 0.01951 -0.00622 -0.00077 80 8 C 1S -0.00372 -0.00174 0.00775 -0.00968 -0.00365 81 2S 0.16915 0.03700 -0.02048 0.09823 0.18367 82 2PX -0.23996 0.03498 -0.04972 -0.27601 -0.23617 83 2PY -0.06746 0.12055 0.04405 0.26275 -0.02340 84 2PZ 0.31698 0.21460 0.03898 0.08071 0.24414 85 3S -0.22617 -0.07060 -0.06317 -0.35925 -0.84412 86 3PX 0.27751 -0.08107 0.11497 0.36319 0.57195 87 3PY 0.08942 -0.17357 0.08156 -0.35901 0.36831 88 3PZ -0.34808 -0.29432 -0.08843 -0.02485 -0.64006 89 4XX 0.00604 0.04764 -0.01010 0.00010 0.01472 90 4YY 0.03990 -0.01701 0.00311 -0.02782 -0.00233 91 4ZZ -0.01985 -0.02360 0.00548 0.01843 -0.00925 92 4XY -0.00550 0.01685 0.00019 0.01245 0.00698 93 4XZ -0.02069 0.00023 -0.00981 0.00233 0.00234 94 4YZ 0.01702 0.03133 0.00036 -0.03900 -0.00756 95 9 C 1S 0.00182 0.00639 -0.01237 0.03624 0.00188 96 2S 0.08239 0.08014 0.01308 -0.00525 0.09633 97 2PX 0.14728 -0.04280 0.06962 0.05095 0.06557 98 2PY -0.00098 -0.05716 -0.00180 0.18350 0.07620 99 2PZ 0.09188 -0.06556 0.01922 0.08058 0.33020 100 3S 0.22394 -0.11438 0.40027 0.12207 0.98758 101 3PX -0.20426 0.20645 -0.15643 -0.10526 -0.16686 102 3PY -0.25364 0.02882 -0.21077 -0.21943 -0.74855 103 3PZ -0.09855 0.20512 0.23145 -0.34066 -0.27169 104 4XX 0.01059 0.00339 0.00584 -0.03070 -0.03515 105 4YY -0.03744 0.00020 -0.00458 0.05796 0.03438 106 4ZZ 0.04566 0.02344 -0.00110 0.01569 0.03992 107 4XY -0.02723 -0.00437 -0.01739 -0.03785 -0.04095 108 4XZ -0.03813 -0.01283 -0.00014 -0.04586 -0.04316 109 4YZ 0.00379 0.02367 0.00348 -0.01376 0.00833 110 10 C 1S -0.00563 0.00201 0.00160 -0.01613 0.03651 111 2S 0.24094 0.11953 -0.02485 0.08108 0.12744 112 2PX 0.24283 0.12584 0.08472 0.17274 0.16618 113 2PY -0.09206 -0.12619 -0.01574 0.25029 0.29905 114 2PZ -0.05650 0.02631 0.08667 -0.04499 -0.04142 115 3S -0.30167 -0.10576 -0.15453 -0.03385 -0.75198 116 3PX -0.16736 -0.13415 -0.20778 -0.08686 -0.26170 117 3PY 0.13007 0.17863 -0.16483 -0.26643 -0.29127 118 3PZ 0.14548 -0.02311 0.23867 -0.02258 0.61288 119 4XX -0.00143 -0.00623 -0.00008 0.00762 -0.02767 120 4YY 0.04625 0.03415 -0.00229 -0.01841 0.06992 121 4ZZ -0.01633 0.00046 -0.00632 0.00429 0.01072 122 4XY -0.00380 -0.00180 0.00230 -0.02933 0.00352 123 4XZ 0.00870 0.01226 -0.00543 -0.01519 -0.02858 124 4YZ -0.03575 -0.00739 0.00002 0.03009 -0.00754 125 11 C 1S -0.00563 0.00200 -0.00160 -0.01614 -0.03650 126 2S 0.24097 0.11949 0.02478 0.08105 -0.12741 127 2PX 0.24282 0.12586 -0.08502 0.17279 -0.16615 128 2PY 0.09198 0.12616 -0.01576 -0.25027 0.29924 129 2PZ -0.05657 0.02627 -0.08668 -0.04482 0.04133 130 3S -0.30159 -0.10568 0.15475 -0.03378 0.75166 131 3PX -0.16733 -0.13424 0.20797 -0.08692 0.26167 132 3PY -0.12996 -0.17873 -0.16494 0.26636 -0.29175 133 3PZ 0.14546 -0.02316 -0.23875 -0.02279 -0.61265 134 4XX -0.00142 -0.00623 0.00008 0.00765 0.02766 135 4YY 0.04627 0.03415 0.00227 -0.01848 -0.06990 136 4ZZ -0.01636 0.00045 0.00634 0.00429 -0.01071 137 4XY 0.00382 0.00182 0.00230 0.02931 0.00351 138 4XZ 0.00870 0.01226 0.00540 -0.01521 0.02859 139 4YZ 0.03571 0.00736 0.00000 -0.03008 -0.00751 140 12 C 1S 0.00183 0.00639 0.01237 0.03624 -0.00190 141 2S 0.08237 0.08018 -0.01311 -0.00527 -0.09636 142 2PX 0.14726 -0.04284 -0.06966 0.05108 -0.06560 143 2PY 0.00096 0.05717 -0.00171 -0.18350 0.07600 144 2PZ 0.09192 -0.06568 -0.01926 0.08059 -0.33027 145 3S 0.22382 -0.11459 -0.40053 0.12201 -0.98739 146 3PX -0.20417 0.20664 0.15653 -0.10535 0.16666 147 3PY 0.25357 -0.02880 -0.21133 0.21929 -0.74802 148 3PZ -0.09877 0.20519 -0.23136 -0.34067 0.27230 149 4XX 0.01060 0.00339 -0.00584 -0.03067 0.03513 150 4YY -0.03745 0.00019 0.00460 0.05794 -0.03436 151 4ZZ 0.04566 0.02346 0.00107 0.01567 -0.03994 152 4XY 0.02719 0.00436 -0.01740 0.03785 -0.04096 153 4XZ -0.03815 -0.01284 0.00018 -0.04587 0.04319 154 4YZ -0.00373 -0.02366 0.00348 0.01376 0.00830 155 13 C 1S -0.00373 -0.00174 -0.00775 -0.00967 0.00366 156 2S 0.16917 0.03700 0.02035 0.09811 -0.18366 157 2PX -0.23996 0.03497 0.04994 -0.27600 0.23618 158 2PY 0.06767 -0.12041 0.04388 -0.26280 -0.02330 159 2PZ 0.31693 0.21469 -0.03926 0.08073 -0.24403 160 3S -0.22614 -0.07064 0.06327 -0.35888 0.84432 161 3PX 0.27742 -0.08098 -0.11524 0.36309 -0.57190 162 3PY -0.08961 0.17343 0.08190 0.35919 0.36823 163 3PZ -0.34798 -0.29450 0.08869 -0.02491 0.63964 164 4XX 0.00605 0.04764 0.01010 0.00008 -0.01473 165 4YY 0.03988 -0.01704 -0.00316 -0.02777 0.00237 166 4ZZ -0.01985 -0.02357 -0.00546 0.01839 0.00924 167 4XY 0.00550 -0.01686 0.00020 -0.01244 0.00697 168 4XZ -0.02069 0.00024 0.00984 0.00233 -0.00237 169 4YZ -0.01705 -0.03133 0.00036 0.03902 -0.00754 170 14 H 1S -0.01731 0.14805 -0.02507 0.01420 0.05041 171 2S 0.03826 -0.08104 0.01903 -0.02943 -0.08271 172 15 H 1S -0.12434 -0.02789 -0.01473 0.33765 0.17953 173 2S 0.21077 0.08922 0.04618 -0.05266 0.22163 174 16 H 1S -0.12432 -0.02791 0.01474 0.33762 -0.17961 175 2S 0.21071 0.08926 -0.04638 -0.05266 -0.22144 176 17 H 1S -0.14636 -0.15761 -0.01558 0.11128 0.09406 177 2S 0.08354 0.04373 -0.01422 0.02270 0.12922 178 18 H 1S -0.12816 -0.05320 0.01335 0.12745 -0.16218 179 2S 0.09612 0.02606 0.10847 -0.04060 0.09945 180 19 H 1S -0.12817 -0.05318 -0.01323 0.12751 0.16221 181 2S 0.09606 0.02610 -0.10849 -0.04057 -0.09946 182 20 H 1S -0.02010 0.11935 -0.06605 0.15078 -0.02232 183 2S -0.14236 -0.07720 0.44100 0.11699 0.13758 184 21 H 1S -0.02009 0.11934 0.06590 0.15089 0.02232 185 2S -0.14265 -0.07698 -0.44098 0.11679 -0.13740 186 22 H 1S -0.01727 0.14805 0.02511 0.01419 -0.05044 187 2S 0.03827 -0.08108 -0.01901 -0.02929 0.08269 188 23 H 1S -0.14632 -0.15761 0.01568 0.11127 -0.09412 189 2S 0.08354 0.04371 0.01415 0.02274 -0.12932 76 77 78 79 80 V V V V V Eigenvalues -- 0.58246 0.58290 0.60597 0.62647 0.64669 1 1 C 1S 0.01339 -0.00001 -0.00393 0.00911 -0.00001 2 2S -0.13402 0.00006 0.01469 -0.00589 0.00000 3 2PX -0.32006 0.00005 0.04692 -0.11439 0.00005 4 2PY 0.00019 -0.28168 -0.00002 -0.00008 0.00418 5 2PZ 0.27987 -0.00006 -0.03441 0.08412 -0.00002 6 3S 0.20456 -0.00004 0.07418 -0.04509 0.00002 7 3PX 1.23124 0.00003 -0.08581 0.44192 -0.00023 8 3PY -0.00034 0.46332 0.00001 0.00011 -0.04127 9 3PZ -0.95283 0.00010 0.09751 -0.31002 0.00009 10 4XX -0.02722 0.00000 -0.00285 -0.01224 0.00000 11 4YY 0.03111 0.00000 0.00298 -0.02449 -0.00001 12 4ZZ 0.03340 -0.00001 -0.00042 0.05074 -0.00001 13 4XY -0.00002 0.00161 0.00001 0.00002 0.00911 14 4XZ 0.03159 0.00002 -0.00662 0.01385 -0.00002 15 4YZ 0.00002 0.02017 0.00000 -0.00001 0.00018 16 2 C 1S 0.01708 0.01931 -0.01706 0.00678 -0.02229 17 2S 0.29002 0.05936 -0.03850 0.11526 -0.01594 18 2PX -0.15240 -0.40992 -0.01955 0.05614 0.07528 19 2PY -0.17129 0.32151 0.18691 0.12295 -0.33173 20 2PZ 0.13894 0.13211 0.03301 0.06760 -0.14272 21 3S -0.15959 -0.37651 -0.12891 -0.36419 -0.14362 22 3PX 0.44177 1.05135 0.00341 0.00342 -0.25074 23 3PY 0.46844 -0.06462 -0.39701 -0.31354 0.76116 24 3PZ -0.25038 -0.11172 0.04120 0.04654 0.13401 25 4XX 0.01773 -0.03015 -0.01017 -0.01021 0.04521 26 4YY 0.04853 0.05337 -0.02622 -0.01001 -0.06450 27 4ZZ -0.02174 -0.02940 -0.00096 0.03995 0.00357 28 4XY 0.03355 -0.00080 0.00222 0.00509 0.00138 29 4XZ -0.02813 0.00446 0.00234 -0.01018 0.00386 30 4YZ -0.02361 -0.01275 0.00915 -0.05937 0.00984 31 3 C 1S 0.01709 -0.01933 -0.01705 0.00678 0.02229 32 2S 0.28988 -0.05923 -0.03845 0.11545 0.01591 33 2PX -0.15245 0.40977 -0.01961 0.05585 -0.07525 34 2PY 0.17124 0.32142 -0.18692 -0.12303 -0.33171 35 2PZ 0.13872 -0.13196 0.03318 0.06782 0.14271 36 3S -0.15968 0.37635 -0.12929 -0.36450 0.14359 37 3PX 0.44191 -1.05115 0.00376 0.00394 0.25061 38 3PY -0.46872 -0.06456 0.39693 0.31387 0.76119 39 3PZ -0.24996 0.11148 0.04062 0.04602 -0.13410 40 4XX 0.01774 0.03013 -0.01018 -0.01023 -0.04520 41 4YY 0.04854 -0.05336 -0.02622 -0.00998 0.06450 42 4ZZ -0.02175 0.02939 -0.00095 0.03994 -0.00358 43 4XY -0.03356 -0.00080 -0.00222 -0.00509 0.00136 44 4XZ -0.02814 -0.00444 0.00235 -0.01018 -0.00387 45 4YZ 0.02361 -0.01273 -0.00915 0.05938 0.00981 46 4 H 1S 0.20382 0.00006 -0.03739 0.10428 -0.00008 47 2S 0.10926 0.00001 0.00858 0.05225 -0.00002 48 5 H 1S 0.23719 -0.00006 -0.02156 0.21968 -0.00003 49 2S 0.56487 0.00002 -0.08102 0.10658 -0.00009 50 6 O 1S -0.00070 0.00088 0.00392 -0.00280 -0.00559 51 2S 0.14477 -0.07520 -0.02417 0.12855 0.01179 52 2PX -0.02950 0.06673 -0.01765 0.02354 -0.08605 53 2PY 0.05435 0.03361 -0.03974 -0.12471 -0.05803 54 2PZ 0.11922 -0.08353 0.00201 0.03868 -0.05791 55 3S -0.41898 -0.12149 0.05900 -0.22934 0.23328 56 3PX 0.02814 -0.06878 0.02950 -0.00903 0.13504 57 3PY -0.09426 -0.04902 -0.06800 -0.04123 0.00777 58 3PZ -0.04598 0.16690 -0.01205 -0.04078 -0.02856 59 4XX 0.04439 -0.04129 0.00667 0.04047 0.03512 60 4YY 0.01082 -0.01300 -0.00891 0.03625 -0.01876 61 4ZZ 0.05729 -0.04088 -0.00432 0.04199 -0.00245 62 4XY 0.02357 -0.03589 0.00070 0.02320 0.00376 63 4XZ -0.02219 0.05861 -0.01144 -0.00165 -0.02440 64 4YZ -0.01666 0.02152 -0.00409 -0.00719 -0.00301 65 7 O 1S -0.00070 -0.00087 0.00393 -0.00280 0.00559 66 2S 0.14477 0.07511 -0.02414 0.12863 -0.01186 67 2PX -0.02945 -0.06677 -0.01762 0.02362 0.08608 68 2PY -0.05420 0.03370 0.03970 0.12456 -0.05802 69 2PZ 0.11929 0.08357 0.00201 0.03868 0.05789 70 3S -0.41869 0.12172 0.05865 -0.22991 -0.23307 71 3PX 0.02809 0.06877 0.02938 -0.00912 -0.13500 72 3PY 0.09421 -0.04906 0.06806 0.04133 0.00769 73 3PZ -0.04595 -0.16695 -0.01200 -0.04077 0.02859 74 4XX 0.04442 0.04127 0.00666 0.04045 -0.03513 75 4YY 0.01085 0.01300 -0.00890 0.03628 0.01875 76 4ZZ 0.05729 0.04087 -0.00431 0.04200 0.00241 77 4XY -0.02356 -0.03589 -0.00070 -0.02319 0.00377 78 4XZ -0.02222 -0.05865 -0.01143 -0.00160 0.02442 79 4YZ 0.01665 0.02152 0.00409 0.00718 -0.00301 80 8 C 1S -0.00588 -0.00318 -0.01173 0.00303 -0.02004 81 2S 0.00918 0.03711 0.07001 0.06138 0.05949 82 2PX -0.01164 0.09715 -0.13843 -0.11854 0.17741 83 2PY 0.27848 -0.02745 0.09695 -0.27460 -0.27717 84 2PZ -0.03315 -0.05783 0.14589 0.15848 -0.13680 85 3S -0.24788 -0.11782 -0.03669 0.09642 -0.38207 86 3PX 0.02118 -0.28267 0.27161 0.31606 -0.48750 87 3PY -0.49852 0.34352 -0.07054 0.64329 0.56153 88 3PZ 0.09936 0.11698 -0.24101 -0.47766 0.39405 89 4XX 0.01865 0.01554 0.00731 -0.02501 -0.00745 90 4YY -0.05383 -0.00794 0.01427 0.06543 -0.03107 91 4ZZ 0.01852 -0.00038 -0.01550 -0.01605 0.01500 92 4XY -0.01114 0.00925 -0.01495 0.03491 0.00994 93 4XZ 0.01939 0.01846 -0.00464 -0.02934 0.03334 94 4YZ 0.00127 -0.00668 0.01441 -0.03403 -0.00649 95 9 C 1S 0.00886 -0.00932 0.02909 -0.02170 -0.02628 96 2S 0.08544 0.05734 -0.18626 -0.03495 0.02370 97 2PX -0.02827 -0.31460 0.00973 -0.32427 -0.16998 98 2PY -0.08461 -0.13232 0.06470 0.14519 -0.05232 99 2PZ 0.07124 0.07089 -0.13893 -0.12567 0.36227 100 3S -0.15605 0.29963 0.35843 0.46956 -0.01120 101 3PX 0.07459 0.28607 -0.07156 0.30991 0.15409 102 3PY 0.26262 -0.03575 -0.04274 -0.97373 0.04354 103 3PZ -0.24107 0.54003 -0.00881 0.40646 -0.12443 104 4XX -0.00087 -0.00083 0.00580 -0.01251 0.01641 105 4YY 0.00425 0.01005 -0.03166 0.02121 -0.03420 106 4ZZ 0.01252 -0.00564 0.03954 -0.02515 -0.01702 107 4XY -0.02280 0.02071 0.02102 0.01568 0.01090 108 4XZ -0.01223 0.00585 -0.05173 -0.02295 0.04415 109 4YZ 0.00255 0.00997 -0.01164 0.02273 0.01010 110 10 C 1S 0.00582 0.03418 -0.03174 0.01265 0.05542 111 2S 0.12953 -0.03422 -0.25543 0.05679 -0.18076 112 2PX -0.27913 -0.22404 -0.28205 -0.07779 -0.04395 113 2PY -0.05223 -0.00532 0.17031 -0.15615 0.20096 114 2PZ -0.11091 -0.03173 -0.37521 0.06263 0.11210 115 3S 0.08364 -0.46053 0.36808 -0.53620 0.25858 116 3PX 0.24753 0.02277 0.26722 -0.01697 -0.05707 117 3PY 0.07641 -0.24403 -0.10799 0.23230 -0.45488 118 3PZ -0.01252 0.70348 0.43458 0.23762 0.19084 119 4XX -0.00731 -0.01967 0.00902 -0.02717 -0.03744 120 4YY 0.02020 0.00663 -0.04869 0.03029 0.04942 121 4ZZ 0.01922 0.03024 -0.06218 0.00613 0.02547 122 4XY 0.00813 -0.00553 0.03207 -0.00822 0.00423 123 4XZ -0.02572 0.00232 0.07264 0.02852 -0.02721 124 4YZ -0.00022 -0.00215 0.00729 0.02141 -0.01835 125 11 C 1S 0.00580 -0.03417 -0.03174 0.01267 -0.05542 126 2S 0.12952 0.03434 -0.25544 0.05682 0.18078 127 2PX -0.27910 0.22382 -0.28206 -0.07752 0.04405 128 2PY 0.05236 -0.00514 -0.17038 0.15608 0.20089 129 2PZ -0.11091 0.03173 -0.37513 0.06266 -0.11214 130 3S 0.08368 0.46036 0.36818 -0.53655 -0.25846 131 3PX 0.24741 -0.02262 0.26726 -0.01743 0.05704 132 3PY -0.07661 -0.24458 0.10809 -0.23205 -0.45490 133 3PZ -0.01249 -0.70331 0.43435 0.23781 -0.19081 134 4XX -0.00730 0.01965 0.00900 -0.02718 0.03745 135 4YY 0.02019 -0.00659 -0.04869 0.03030 -0.04944 136 4ZZ 0.01921 -0.03022 -0.06218 0.00615 -0.02543 137 4XY -0.00814 -0.00556 -0.03206 0.00825 0.00422 138 4XZ -0.02570 -0.00231 0.07266 0.02849 0.02719 139 4YZ 0.00023 -0.00215 -0.00732 -0.02144 -0.01833 140 12 C 1S 0.00885 0.00930 0.02909 -0.02171 0.02627 141 2S 0.08546 -0.05725 -0.18628 -0.03483 -0.02363 142 2PX -0.02829 0.31455 0.00973 -0.32413 0.17024 143 2PY 0.08467 -0.13233 -0.06473 -0.14507 -0.05240 144 2PZ 0.07104 -0.07080 -0.13896 -0.12565 -0.36214 145 3S -0.15622 -0.29969 0.35836 0.46975 0.01090 146 3PX 0.07465 -0.28604 -0.07163 0.30996 -0.15449 147 3PY -0.26284 -0.03595 0.04267 0.97397 0.04321 148 3PZ -0.24068 -0.53993 -0.00884 0.40629 0.12419 149 4XX -0.00085 0.00086 0.00580 -0.01254 -0.01640 150 4YY 0.00424 -0.01009 -0.03164 0.02122 0.03420 151 4ZZ 0.01251 0.00563 0.03952 -0.02512 0.01700 152 4XY 0.02279 0.02069 -0.02105 -0.01567 0.01090 153 4XZ -0.01223 -0.00585 -0.05172 -0.02296 -0.04414 154 4YZ -0.00254 0.00998 0.01168 -0.02276 0.01011 155 13 C 1S -0.00588 0.00318 -0.01172 0.00304 0.02005 156 2S 0.00911 -0.03711 0.06999 0.06132 -0.05951 157 2PX -0.01162 -0.09707 -0.13847 -0.11854 -0.17742 158 2PY -0.27855 -0.02726 -0.09687 0.27457 -0.27705 159 2PZ -0.03304 0.05781 0.14593 0.15837 0.13678 160 3S -0.24765 0.11795 -0.03665 0.09662 0.38219 161 3PX 0.02112 0.28260 0.27177 0.31603 0.48752 162 3PY 0.49868 0.34321 0.07037 -0.64348 0.56127 163 3PZ 0.09918 -0.11715 -0.24099 -0.47771 -0.39396 164 4XX 0.01864 -0.01555 0.00731 -0.02500 0.00745 165 4YY -0.05383 0.00796 0.01425 0.06548 0.03106 166 4ZZ 0.01853 0.00038 -0.01549 -0.01610 -0.01499 167 4XY 0.01114 0.00927 0.01495 -0.03491 0.00995 168 4XZ 0.01937 -0.01847 -0.00465 -0.02935 -0.03334 169 4YZ -0.00123 -0.00669 -0.01442 0.03398 -0.00652 170 14 H 1S 0.04347 0.01053 -0.09629 -0.10382 -0.02501 171 2S -0.00625 -0.09269 -0.08768 -0.14018 0.04348 172 15 H 1S 0.04939 -0.01805 -0.06014 0.04090 -0.15379 173 2S -0.08886 0.05248 0.08303 0.42056 0.05200 174 16 H 1S 0.04936 0.01786 -0.06014 0.04100 0.15377 175 2S -0.08889 -0.05242 0.08299 0.42068 -0.05219 176 17 H 1S 0.05015 -0.00926 -0.15018 -0.03702 -0.02375 177 2S 0.05602 0.08816 -0.01939 -0.23106 0.03249 178 18 H 1S 0.05397 -0.07869 -0.31632 0.09194 -0.17389 179 2S 0.01658 0.21870 -0.00288 -0.11516 0.10973 180 19 H 1S 0.05406 0.07869 -0.31631 0.09188 0.17392 181 2S 0.01665 -0.21865 -0.00296 -0.11506 -0.10965 182 20 H 1S 0.07975 -0.11281 -0.04662 0.29994 0.19565 183 2S -0.34568 0.08435 0.19237 0.04807 0.13915 184 21 H 1S 0.07967 0.11268 -0.04664 0.29983 -0.19573 185 2S -0.34555 -0.08427 0.19254 0.04807 -0.13909 186 22 H 1S 0.04344 -0.01060 -0.09629 -0.10377 0.02498 187 2S -0.00622 0.09276 -0.08774 -0.14011 -0.04341 188 23 H 1S 0.05013 0.00923 -0.15019 -0.03692 0.02381 189 2S 0.05595 -0.08821 -0.01941 -0.23089 -0.03239 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68026 0.69177 0.72548 0.73815 1 1 C 1S 0.00000 0.00001 0.00620 -0.02056 0.00000 2 2S 0.00001 -0.00003 -0.09193 -0.00963 -0.00003 3 2PX -0.00002 0.00002 0.01946 -0.03801 -0.00006 4 2PY 0.01450 0.05905 -0.00004 0.00004 -0.04080 5 2PZ -0.00003 0.00017 0.15505 -0.04714 -0.00015 6 3S 0.00000 -0.00002 0.06160 0.10450 0.00013 7 3PX 0.00016 0.00001 -0.30893 -0.03047 0.00032 8 3PY -0.01153 -0.09491 0.00009 -0.00010 0.17815 9 3PZ 0.00003 -0.00054 -0.41257 0.24325 0.00052 10 4XX 0.00000 0.00000 0.00407 0.01172 0.00006 11 4YY -0.00001 0.00000 -0.02024 0.00827 0.00001 12 4ZZ 0.00001 0.00003 0.01104 -0.04666 -0.00006 13 4XY -0.00647 -0.01350 -0.00001 -0.00001 -0.00508 14 4XZ 0.00001 -0.00002 -0.05218 0.01092 0.00008 15 4YZ 0.00624 -0.00343 0.00000 -0.00001 0.00597 16 2 C 1S 0.00299 0.01238 0.01254 -0.01722 0.00356 17 2S 0.14492 -0.01104 -0.24286 -0.17827 0.30948 18 2PX -0.25107 -0.24596 0.00232 0.08658 -0.33636 19 2PY -0.09219 0.03588 -0.19384 -0.05967 -0.35323 20 2PZ 0.00399 -0.02771 -0.30346 0.10741 -0.10836 21 3S -0.82862 -0.15617 0.58342 0.73354 -1.81400 22 3PX 0.69223 0.66915 -0.20357 -0.10543 0.96933 23 3PY 0.46568 -0.11416 0.42042 0.34446 1.06018 24 3PZ -0.46813 -0.05486 0.52437 0.00399 -0.36081 25 4XX 0.01588 -0.02125 0.02835 0.00624 0.02786 26 4YY -0.01918 0.00453 -0.00308 -0.01197 -0.05514 27 4ZZ 0.00200 0.00770 -0.03120 -0.02416 0.01512 28 4XY 0.00553 0.00004 -0.01229 -0.04185 0.01500 29 4XZ 0.01720 0.01091 -0.01011 -0.00444 0.00250 30 4YZ 0.00195 -0.00795 -0.01289 0.01987 -0.00167 31 3 C 1S -0.00300 -0.01236 0.01253 -0.01722 -0.00357 32 2S -0.14478 0.01092 -0.24279 -0.17817 -0.30961 33 2PX 0.25106 0.24583 0.00218 0.08640 0.33631 34 2PY -0.09232 0.03603 0.19399 0.05981 -0.35314 35 2PZ -0.00382 0.02750 -0.30352 0.10741 0.10829 36 3S 0.82813 0.15647 0.58287 0.73276 1.81428 37 3PX -0.69217 -0.66901 -0.20328 -0.10481 -0.96972 38 3PY 0.46608 -0.11443 -0.42076 -0.34489 1.05989 39 3PZ 0.46788 0.05527 0.52406 0.00372 0.36081 40 4XX -0.01590 0.02127 0.02835 0.00624 -0.02781 41 4YY 0.01918 -0.00454 -0.00311 -0.01199 0.05514 42 4ZZ -0.00198 -0.00772 -0.03120 -0.02417 -0.01518 43 4XY 0.00551 0.00002 0.01228 0.04184 0.01509 44 4XZ -0.01721 -0.01092 -0.01008 -0.00444 -0.00245 45 4YZ 0.00198 -0.00792 0.01289 -0.01987 -0.00176 46 4 H 1S 0.00008 -0.00003 -0.20244 -0.11926 0.00030 47 2S 0.00005 -0.00012 -0.17290 0.04234 -0.00002 48 5 H 1S 0.00003 0.00018 0.13411 -0.27275 -0.00029 49 2S 0.00000 0.00019 0.03716 0.00063 0.00003 50 6 O 1S 0.00306 0.00532 0.00253 0.01048 0.00591 51 2S 0.08957 0.08649 0.03193 -0.03932 0.05300 52 2PX 0.07755 0.11954 0.13631 0.13302 0.06778 53 2PY 0.03014 0.05691 0.09904 0.07883 0.01614 54 2PZ 0.01276 0.13672 0.09688 0.01338 0.01195 55 3S -0.51377 -0.45997 -0.39317 -0.21341 -0.50794 56 3PX -0.13503 -0.12470 -0.21843 -0.22017 -0.19605 57 3PY -0.08218 -0.06036 -0.05713 -0.05998 -0.10755 58 3PZ 0.06449 -0.00458 0.05052 0.05633 0.12977 59 4XX 0.01621 0.00964 -0.03323 -0.01998 0.01821 60 4YY 0.02507 0.03831 0.02549 -0.01242 -0.00103 61 4ZZ 0.01864 0.02237 0.01077 0.00360 0.02305 62 4XY -0.00928 -0.00122 -0.00980 -0.00299 -0.02226 63 4XZ 0.01854 0.00571 0.04168 -0.00041 0.02491 64 4YZ 0.02210 0.01684 0.00346 0.02436 0.04004 65 7 O 1S -0.00306 -0.00532 0.00253 0.01049 -0.00589 66 2S -0.08953 -0.08640 0.03210 -0.03933 -0.05296 67 2PX -0.07760 -0.11949 0.13643 0.13307 -0.06774 68 2PY 0.03025 0.05684 -0.09904 -0.07882 0.01592 69 2PZ -0.01276 -0.13662 0.09694 0.01332 -0.01199 70 3S 0.51386 0.45957 -0.39373 -0.21366 0.50739 71 3PX 0.13510 0.12457 -0.21856 -0.22032 0.19579 72 3PY -0.08219 -0.06027 0.05717 0.06002 -0.10729 73 3PZ -0.06457 0.00462 0.05050 0.05649 -0.12985 74 4XX -0.01619 -0.00965 -0.03317 -0.01998 -0.01825 75 4YY -0.02505 -0.03828 0.02554 -0.01243 0.00103 76 4ZZ -0.01863 -0.02234 0.01081 0.00360 -0.02297 77 4XY -0.00930 -0.00122 0.00980 0.00300 -0.02224 78 4XZ -0.01856 -0.00568 0.04168 -0.00038 -0.02494 79 4YZ 0.02211 0.01686 -0.00348 -0.02438 0.03996 80 8 C 1S 0.03341 -0.01269 0.00233 -0.02057 -0.00226 81 2S -0.36305 0.14250 -0.06167 0.07658 0.02985 82 2PX 0.18189 -0.05332 0.11968 -0.02737 -0.17421 83 2PY 0.43105 -0.38018 0.03980 0.27250 -0.05965 84 2PZ -0.18958 0.00915 0.21905 0.14507 0.11659 85 3S 1.35405 -0.49393 -0.19830 -0.88296 -0.04540 86 3PX -0.73058 0.17927 -0.18264 0.18398 0.57240 87 3PY -1.10495 1.17785 -0.02695 -0.60392 0.56064 88 3PZ 0.70830 -0.22694 -0.55554 -0.47762 -0.49031 89 4XX -0.00857 0.02160 0.02303 -0.02157 0.01862 90 4YY 0.03527 -0.03474 -0.01660 -0.01568 -0.00759 91 4ZZ -0.01894 0.01539 -0.02915 0.00280 -0.01240 92 4XY -0.00596 0.00590 0.08187 0.00066 0.00123 93 4XZ -0.00443 -0.02044 0.01861 0.04492 -0.02133 94 4YZ 0.00850 0.00061 0.01211 -0.02205 0.00451 95 9 C 1S -0.01400 -0.00841 0.01429 0.00263 0.00059 96 2S 0.21858 0.01741 -0.19792 -0.20497 0.02587 97 2PX 0.26796 -0.02143 0.00001 -0.60144 0.31953 98 2PY -0.18291 0.00763 0.29983 -0.00463 0.13202 99 2PZ 0.06334 -0.03480 0.04330 0.05549 0.20364 100 3S -0.74035 -0.24333 0.42982 0.65657 0.46682 101 3PX -0.39076 0.13943 0.38515 1.28393 -0.57574 102 3PY 0.61130 0.01679 -0.67363 0.02737 -0.44719 103 3PZ 0.24640 0.38566 0.09288 -0.44658 0.10119 104 4XX 0.00167 0.01036 -0.01113 0.01101 0.01415 105 4YY -0.01562 -0.00519 0.03444 -0.03787 -0.00748 106 4ZZ 0.01438 -0.00483 -0.01712 0.00587 0.01529 107 4XY -0.00390 -0.02111 0.01555 0.00186 -0.02189 108 4XZ 0.03875 0.02205 0.00297 -0.00526 -0.01396 109 4YZ -0.01257 0.02806 0.00583 0.01374 0.01526 110 10 C 1S 0.02713 -0.01105 0.00310 0.00262 -0.01278 111 2S -0.03214 -0.07475 -0.11112 0.06385 0.01140 112 2PX 0.20974 0.42545 -0.03946 0.10127 -0.28322 113 2PY 0.11707 -0.02742 0.03276 -0.01828 -0.22137 114 2PZ 0.17582 0.32666 -0.09966 0.03108 -0.05304 115 3S 0.27817 0.33984 -0.06798 0.21071 -0.31254 116 3PX -0.34134 -0.67957 -0.04590 -0.30922 0.49932 117 3PY -0.37612 -0.37671 0.06258 0.11375 0.00601 118 3PZ -0.24921 -0.65659 0.30909 -0.15575 0.61339 119 4XX -0.00588 0.00644 0.00540 -0.00330 0.00986 120 4YY 0.02400 0.00063 -0.01206 0.01484 -0.02901 121 4ZZ 0.01611 -0.01299 -0.00243 0.00508 -0.00715 122 4XY 0.00470 0.00628 0.00838 -0.00300 0.00714 123 4XZ -0.04814 -0.00090 0.02595 -0.00398 0.00668 124 4YZ 0.00859 -0.00422 0.05505 -0.02039 -0.01714 125 11 C 1S -0.02714 0.01104 0.00306 0.00260 0.01282 126 2S 0.03217 0.07459 -0.11110 0.06393 -0.01157 127 2PX -0.20966 -0.42533 -0.03922 0.10119 0.28279 128 2PY 0.11704 -0.02753 -0.03258 0.01843 -0.22116 129 2PZ -0.17581 -0.32670 -0.09940 0.03104 0.05316 130 3S -0.27835 -0.33995 -0.06818 0.21036 0.31256 131 3PX 0.34119 0.67919 -0.04620 -0.30916 -0.49908 132 3PY -0.37605 -0.37658 -0.06219 -0.11384 0.00521 133 3PZ 0.24932 0.65701 0.30865 -0.15542 -0.61293 134 4XX 0.00586 -0.00642 0.00542 -0.00328 -0.00990 135 4YY -0.02399 -0.00066 -0.01213 0.01483 0.02902 136 4ZZ -0.01611 0.01297 -0.00243 0.00505 0.00718 137 4XY 0.00473 0.00628 -0.00838 0.00300 0.00716 138 4XZ 0.04815 0.00093 0.02596 -0.00397 -0.00669 139 4YZ 0.00859 -0.00426 -0.05504 0.02039 -0.01722 140 12 C 1S 0.01400 0.00842 0.01428 0.00264 -0.00060 141 2S -0.21858 -0.01763 -0.19798 -0.20498 -0.02623 142 2PX -0.26813 0.02128 0.00014 -0.60127 -0.31962 143 2PY -0.18287 0.00737 -0.30004 0.00475 0.13134 144 2PZ -0.06335 0.03468 0.04334 0.05543 -0.20326 145 3S 0.74042 0.24377 0.43011 0.65689 -0.46580 146 3PX 0.39095 -0.13875 0.38503 1.28371 0.57628 147 3PY 0.61131 0.01727 0.67429 -0.02768 -0.44536 148 3PZ -0.24653 -0.38528 0.09316 -0.44624 -0.10148 149 4XX -0.00167 -0.01038 -0.01112 0.01101 -0.01416 150 4YY 0.01562 0.00525 0.03444 -0.03787 0.00754 151 4ZZ -0.01438 0.00480 -0.01711 0.00590 -0.01537 152 4XY -0.00391 -0.02113 -0.01549 -0.00187 -0.02188 153 4XZ -0.03877 -0.02204 0.00297 -0.00527 0.01398 154 4YZ -0.01259 0.02805 -0.00589 -0.01373 0.01521 155 13 C 1S -0.03341 0.01269 0.00231 -0.02057 0.00224 156 2S 0.36313 -0.14253 -0.06140 0.07657 -0.03000 157 2PX -0.18205 0.05336 0.11940 -0.02755 0.17406 158 2PY 0.43122 -0.38024 -0.03920 -0.27245 -0.05971 159 2PZ 0.18937 -0.00869 0.21925 0.14530 -0.11624 160 3S -1.35399 0.49375 -0.19917 -0.88279 0.04527 161 3PX 0.73081 -0.17931 -0.18174 0.18451 -0.57170 162 3PY -1.10560 1.17800 0.02481 0.60353 0.56061 163 3PZ -0.70775 0.22566 -0.55653 -0.47823 0.48883 164 4XX 0.00854 -0.02159 0.02303 -0.02156 -0.01865 165 4YY -0.03523 0.03473 -0.01663 -0.01566 0.00760 166 4ZZ 0.01894 -0.01541 -0.02912 0.00277 0.01236 167 4XY -0.00595 0.00585 -0.08187 -0.00064 0.00111 168 4XZ 0.00440 0.02045 0.01861 0.04490 0.02132 169 4YZ 0.00856 0.00057 -0.01213 0.02205 0.00457 170 14 H 1S 0.16690 -0.09435 0.26510 -0.14310 0.00011 171 2S 0.29323 -0.23800 -0.07174 0.08458 -0.29297 172 15 H 1S -0.00813 -0.11799 0.09506 -0.08244 -0.11909 173 2S -0.08396 0.02848 0.18077 0.03269 0.15601 174 16 H 1S 0.00816 0.11807 0.09492 -0.08247 0.11909 175 2S 0.08408 -0.02829 0.18101 0.03272 -0.15520 176 17 H 1S -0.08928 0.09929 -0.11479 -0.01216 0.17239 177 2S -0.27924 0.27601 -0.11317 -0.12622 0.24054 178 18 H 1S -0.12521 0.04824 0.07848 0.01074 0.11907 179 2S 0.07866 -0.20192 -0.22940 0.01107 0.02290 180 19 H 1S 0.12523 -0.04827 0.07866 0.01086 -0.11869 181 2S -0.07860 0.20175 -0.22980 0.01108 -0.02348 182 20 H 1S 0.03796 -0.14248 0.09297 -0.15545 0.00447 183 2S 0.30803 0.04300 -0.05836 -0.10472 0.30488 184 21 H 1S -0.03783 0.14273 0.09295 -0.15541 -0.00503 185 2S -0.30789 -0.04311 -0.05815 -0.10455 -0.30435 186 22 H 1S -0.16709 0.09455 0.26492 -0.14307 -0.00006 187 2S -0.29326 0.23796 -0.07217 0.08438 0.29258 188 23 H 1S 0.08934 -0.09940 -0.11455 -0.01207 -0.17255 189 2S 0.27911 -0.27618 -0.11256 -0.12610 -0.24120 86 87 88 89 90 V V V V V Eigenvalues -- 0.74699 0.76305 0.80486 0.81295 0.82476 1 1 C 1S 0.01012 -0.01310 0.00002 -0.03640 0.04842 2 2S 0.06000 0.09752 0.00007 -0.29468 0.17710 3 2PX -0.10444 -0.07447 0.00016 -0.33756 -0.11341 4 2PY 0.00008 0.00000 0.00343 -0.00002 0.00002 5 2PZ -0.25478 -0.04907 0.00017 -0.54385 -0.68873 6 3S -0.01600 -0.15473 -0.00012 0.67925 -0.44842 7 3PX 0.65821 0.20777 -0.00017 0.61159 0.35011 8 3PY -0.00026 0.00002 -0.07794 0.00007 -0.00006 9 3PZ 0.78380 0.14642 -0.00051 1.32534 1.42588 10 4XX 0.05409 -0.01392 0.00002 -0.05362 -0.04475 11 4YY 0.05371 0.03172 0.00001 -0.02655 0.01353 12 4ZZ -0.06084 -0.01803 0.00000 0.00998 0.11130 13 4XY 0.00000 -0.00001 -0.01159 0.00000 0.00000 14 4XZ 0.11371 0.00865 0.00003 -0.06851 -0.07694 15 4YZ -0.00001 0.00000 0.01395 0.00001 0.00001 16 2 C 1S -0.00484 -0.00629 -0.00772 0.00234 -0.02185 17 2S 0.13174 0.14625 0.06507 0.03691 0.01875 18 2PX -0.01017 0.16308 -0.14951 0.09574 0.02957 19 2PY -0.02929 -0.09325 -0.45786 0.11406 -0.01667 20 2PZ 0.02754 0.20255 0.16809 -0.02392 -0.01228 21 3S -0.12464 0.23490 -1.02540 -0.13387 0.06155 22 3PX -0.12607 -0.10713 0.61658 -0.23497 -0.04121 23 3PY 0.12314 0.32917 1.70504 -0.30743 0.11508 24 3PZ -0.06388 -0.18892 -0.36434 0.14813 -0.05550 25 4XX 0.01209 -0.02361 0.01202 0.02513 -0.04619 26 4YY 0.02141 0.03112 -0.07973 -0.01754 0.01789 27 4ZZ -0.01801 0.00377 0.02496 0.02681 -0.01483 28 4XY -0.07027 -0.03938 0.00314 -0.00052 -0.00232 29 4XZ 0.02695 -0.02700 -0.01689 -0.05699 0.05356 30 4YZ 0.05116 -0.01255 -0.01769 -0.02238 0.02979 31 3 C 1S -0.00482 -0.00629 0.00771 0.00233 -0.02184 32 2S 0.13213 0.14601 -0.06511 0.03699 0.01862 33 2PX -0.01074 0.16331 0.14936 0.09588 0.02957 34 2PY 0.02988 0.09291 -0.45782 -0.11450 0.01673 35 2PZ 0.02764 0.20261 -0.16799 -0.02436 -0.01206 36 3S -0.12785 0.23615 1.02541 -0.13295 0.06134 37 3PX -0.12404 -0.10781 -0.61638 -0.23585 -0.04087 38 3PY -0.12534 -0.32834 1.70491 0.30934 -0.11575 39 3PZ -0.06528 -0.18873 0.36391 0.14954 -0.05634 40 4XX 0.01210 -0.02363 -0.01204 0.02515 -0.04620 41 4YY 0.02131 0.03118 0.07973 -0.01745 0.01787 42 4ZZ -0.01798 0.00374 -0.02497 0.02677 -0.01482 43 4XY 0.07024 0.03938 0.00314 0.00052 0.00233 44 4XZ 0.02696 -0.02700 0.01694 -0.05698 0.05355 45 4YZ -0.05116 0.01254 -0.01774 0.02237 -0.02980 46 4 H 1S 0.42816 -0.10688 0.00029 -0.53961 -0.10150 47 2S 0.19009 0.23670 -0.00044 1.03327 1.09357 48 5 H 1S -0.33134 -0.14010 0.00006 0.00698 0.75987 49 2S 0.03485 0.06832 0.00036 -1.06630 -1.32233 50 6 O 1S 0.01077 0.00575 -0.00410 0.00800 -0.00380 51 2S 0.03387 -0.02272 0.03051 -0.18153 0.17788 52 2PX -0.04240 0.07630 -0.01816 0.19287 -0.17585 53 2PY 0.16281 0.08048 0.01315 0.04363 -0.02559 54 2PZ -0.07663 0.00949 -0.00091 -0.07580 0.20038 55 3S -0.25804 -0.07764 -0.13730 0.00576 -0.14781 56 3PX -0.05365 -0.11349 0.10048 -0.26591 0.11902 57 3PY -0.19217 -0.03858 -0.12397 -0.23126 0.13566 58 3PZ -0.04956 0.02486 -0.02610 -0.06382 -0.31865 59 4XX 0.00680 0.00824 0.01903 -0.04728 0.07336 60 4YY -0.02064 -0.01744 -0.02965 -0.06176 0.06069 61 4ZZ 0.04588 -0.01054 0.01719 -0.05526 0.03666 62 4XY -0.01373 -0.00858 -0.03109 0.02253 -0.03526 63 4XZ -0.03083 -0.00700 0.00348 0.03586 0.00760 64 4YZ 0.03916 0.01430 0.01025 -0.03356 -0.02395 65 7 O 1S 0.01078 0.00575 0.00410 0.00800 -0.00380 66 2S 0.03392 -0.02275 -0.03042 -0.18159 0.17791 67 2PX -0.04227 0.07626 0.01795 0.19286 -0.17585 68 2PY -0.16284 -0.08045 0.01312 -0.04366 0.02563 69 2PZ -0.07659 0.00945 0.00091 -0.07582 0.20039 70 3S -0.25902 -0.07732 0.13734 0.00620 -0.14807 71 3PX -0.05410 -0.11340 -0.10022 -0.26578 0.11891 72 3PY 0.19240 0.03849 -0.12405 0.23118 -0.13567 73 3PZ -0.04929 0.02482 0.02620 -0.06379 -0.31865 74 4XX 0.00681 0.00823 -0.01900 -0.04730 0.07337 75 4YY -0.02065 -0.01743 0.02967 -0.06175 0.06070 76 4ZZ 0.04592 -0.01056 -0.01716 -0.05530 0.03669 77 4XY 0.01379 0.00856 -0.03107 -0.02258 0.03527 78 4XZ -0.03078 -0.00702 -0.00350 0.03586 0.00759 79 4YZ -0.03923 -0.01428 0.01023 0.03357 0.02394 80 8 C 1S 0.00496 0.02119 -0.00062 0.00547 -0.00246 81 2S -0.06868 0.08104 -0.01309 0.05594 0.04227 82 2PX -0.04929 0.18933 0.01368 0.01773 -0.02784 83 2PY -0.14874 -0.13613 0.22727 0.00306 0.03276 84 2PZ 0.05469 -0.02913 0.38734 -0.06957 -0.03322 85 3S 0.26811 0.14529 0.07877 -0.35934 -0.14448 86 3PX 0.21789 -0.65416 0.22947 0.00926 0.03155 87 3PY 0.45968 0.14950 -1.04913 -0.17432 -0.05984 88 3PZ -0.30466 0.14173 -1.30880 0.19084 -0.01527 89 4XX -0.00629 0.02780 -0.04701 0.02604 0.00371 90 4YY 0.01691 0.00217 0.01877 -0.00965 0.00598 91 4ZZ -0.01472 0.00980 0.02142 -0.00795 -0.00607 92 4XY 0.04704 0.00055 -0.00241 -0.00572 0.01025 93 4XZ -0.01875 -0.00566 0.01297 0.00610 0.01202 94 4YZ -0.02490 0.04256 -0.01034 0.00554 0.01625 95 9 C 1S -0.01328 0.00259 0.01210 -0.01068 -0.00458 96 2S -0.02081 0.13463 -0.15483 0.27144 -0.12647 97 2PX 0.05435 -0.03459 -0.34012 0.02924 -0.08322 98 2PY 0.28857 -0.10340 0.08676 -0.12330 0.03065 99 2PZ 0.04940 -0.55734 -0.16216 0.18853 -0.06262 100 3S 0.25739 0.13536 0.58179 -0.73649 0.49358 101 3PX -0.13980 -0.12638 1.21176 -0.01561 0.14565 102 3PY -1.04220 -0.00756 -0.02352 0.13681 -0.11048 103 3PZ 0.16034 1.25976 -0.06883 -0.78529 0.23166 104 4XX -0.01102 -0.03175 0.02417 -0.00879 0.00131 105 4YY 0.03203 0.02708 -0.03336 0.01838 -0.01715 106 4ZZ -0.01937 0.03473 0.01517 -0.00204 0.00397 107 4XY -0.00140 0.00034 -0.01276 -0.00433 0.00288 108 4XZ 0.00287 -0.00949 -0.01783 -0.00125 0.00678 109 4YZ 0.00542 -0.04401 0.00466 0.01692 -0.00794 110 10 C 1S 0.01220 -0.02005 -0.02025 0.01426 0.00358 111 2S -0.02202 0.21869 0.05090 -0.07711 -0.04133 112 2PX -0.22086 0.07130 0.06557 -0.17883 0.09688 113 2PY -0.11334 0.16099 0.17430 -0.23584 -0.00327 114 2PZ -0.05043 -0.20234 0.02546 -0.05844 -0.06333 115 3S -0.27274 -0.95230 0.57447 0.97428 -0.19610 116 3PX 0.16969 -0.23187 -0.28403 0.25745 -0.19237 117 3PY 0.25321 -0.45459 -0.64347 0.64939 -0.08858 118 3PZ 0.39432 0.45481 -0.66246 -0.05706 0.20527 119 4XX -0.02252 0.02453 0.00102 -0.04544 0.00849 120 4YY 0.01617 -0.00381 0.02833 0.01700 -0.00633 121 4ZZ 0.00168 -0.02144 -0.02642 0.02665 -0.00915 122 4XY -0.00061 -0.02099 -0.00259 0.02252 -0.01099 123 4XZ -0.00209 -0.00215 0.01636 -0.00742 -0.01047 124 4YZ 0.05023 0.05550 -0.00007 -0.02734 0.02499 125 11 C 1S 0.01219 -0.02005 0.02024 0.01431 0.00358 126 2S -0.02209 0.21872 -0.05088 -0.07745 -0.04127 127 2PX -0.22147 0.07142 -0.06545 -0.17885 0.09703 128 2PY 0.11371 -0.16116 0.17411 0.23588 0.00346 129 2PZ -0.05066 -0.20217 -0.02551 -0.05892 -0.06339 130 3S -0.27316 -0.95237 -0.57527 0.97432 -0.19687 131 3PX 0.17051 -0.23204 0.28370 0.25725 -0.19291 132 3PY -0.25328 0.45482 -0.64266 -0.65014 0.08787 133 3PZ 0.39584 0.45418 0.66281 -0.05487 0.20565 134 4XX -0.02252 0.02455 -0.00099 -0.04549 0.00850 135 4YY 0.01609 -0.00385 -0.02835 0.01702 -0.00640 136 4ZZ 0.00170 -0.02139 0.02642 0.02663 -0.00912 137 4XY 0.00061 0.02099 -0.00257 -0.02251 0.01098 138 4XZ -0.00209 -0.00217 -0.01637 -0.00741 -0.01049 139 4YZ -0.05020 -0.05551 -0.00008 0.02734 -0.02499 140 12 C 1S -0.01328 0.00258 -0.01209 -0.01068 -0.00459 141 2S -0.02083 0.13462 0.15449 0.27150 -0.12655 142 2PX 0.05464 -0.03460 0.34005 0.02934 -0.08325 143 2PY -0.28874 0.10323 0.08657 0.12343 -0.03065 144 2PZ 0.04992 -0.55753 0.16210 0.18873 -0.06259 145 3S 0.25876 0.13503 -0.58093 -0.73577 0.49402 146 3PX -0.14015 -0.12643 -1.21166 -0.01584 0.14590 147 3PY 1.04325 0.00795 -0.02299 -0.13676 0.11083 148 3PZ 0.15973 1.25989 0.06923 -0.78566 0.23171 149 4XX -0.01101 -0.03176 -0.02415 -0.00881 0.00128 150 4YY 0.03201 0.02713 0.03335 0.01840 -0.01712 151 4ZZ -0.01933 0.03468 -0.01519 -0.00203 0.00396 152 4XY 0.00145 -0.00034 -0.01274 0.00431 -0.00288 153 4XZ 0.00284 -0.00948 0.01783 -0.00127 0.00680 154 4YZ -0.00548 0.04402 0.00465 -0.01692 0.00795 155 13 C 1S 0.00497 0.02119 0.00061 0.00546 -0.00246 156 2S -0.06865 0.08100 0.01303 0.05609 0.04218 157 2PX -0.04965 0.18947 -0.01374 0.01759 -0.02776 158 2PY 0.14868 0.13614 0.22706 -0.00310 -0.03274 159 2PZ 0.05484 -0.02926 -0.38743 -0.06988 -0.03306 160 3S 0.26787 0.14537 -0.07842 -0.35995 -0.14456 161 3PX 0.21926 -0.65458 -0.22944 0.00967 0.03135 162 3PY -0.46026 -0.14939 -1.04865 0.17438 0.05973 163 3PZ -0.30543 0.14206 1.30905 0.19144 -0.01569 164 4XX -0.00627 0.02779 0.04697 0.02608 0.00372 165 4YY 0.01694 0.00212 -0.01875 -0.00965 0.00596 166 4ZZ -0.01477 0.00984 -0.02142 -0.00798 -0.00607 167 4XY -0.04706 -0.00056 -0.00246 0.00571 -0.01024 168 4XZ -0.01874 -0.00566 -0.01297 0.00611 0.01205 169 4YZ 0.02488 -0.04255 -0.01035 -0.00555 -0.01625 170 14 H 1S 0.05747 0.24703 -0.19042 0.11682 0.02744 171 2S -0.20281 0.20537 0.36149 -0.01961 -0.04422 172 15 H 1S 0.03220 0.13871 -0.02178 0.04547 -0.05990 173 2S 0.43242 -0.05447 0.10145 0.00480 0.03230 174 16 H 1S 0.03206 0.13878 0.02170 0.04556 -0.05988 175 2S 0.43276 -0.05458 -0.10143 0.00484 0.03231 176 17 H 1S -0.01825 0.08884 -0.17677 -0.00379 -0.05380 177 2S -0.26067 0.15267 0.54925 0.21760 0.08009 178 18 H 1S 0.15946 -0.03641 0.01143 0.02803 0.08478 179 2S -0.32065 -0.11122 -0.43471 -0.20942 -0.17957 180 19 H 1S 0.15967 -0.03641 -0.01129 0.02789 0.08475 181 2S -0.32038 -0.11130 0.43478 -0.20822 -0.17908 182 20 H 1S -0.30438 0.03233 -0.16000 0.11666 -0.23307 183 2S 0.30861 -0.22615 0.76541 0.03754 0.12878 184 21 H 1S -0.30446 0.03243 0.15984 0.11691 -0.23309 185 2S 0.30966 -0.22638 -0.76532 0.03605 0.12945 186 22 H 1S 0.05749 0.24702 0.19028 0.11699 0.02752 187 2S -0.20343 0.20549 -0.36164 -0.01996 -0.04417 188 23 H 1S -0.01802 0.08877 0.17661 -0.00357 -0.05385 189 2S -0.26029 0.15257 -0.54946 0.21697 0.08033 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84785 0.84912 0.85917 0.86660 1 1 C 1S -0.00001 -0.02377 0.00006 0.02837 0.00000 2 2S -0.00011 0.31577 -0.00078 -0.59576 -0.00020 3 2PX -0.00002 -0.19374 0.00046 0.21637 0.00011 4 2PY -0.00083 0.00000 -0.00219 -0.00002 -0.00932 5 2PZ 0.00003 -0.20040 0.00054 -0.11535 0.00014 6 3S 0.00017 -0.61451 0.00152 1.22880 0.00043 7 3PX -0.00002 0.53152 -0.00126 -0.50227 -0.00021 8 3PY -0.00693 -0.00033 -0.09535 0.00003 0.00536 9 3PZ 0.00005 0.29474 -0.00093 0.49021 -0.00037 10 4XX 0.00001 -0.06493 0.00015 0.07536 0.00000 11 4YY -0.00003 0.06262 -0.00014 -0.11137 -0.00002 12 4ZZ -0.00002 0.01436 -0.00002 -0.00161 -0.00001 13 4XY -0.00329 0.00004 0.01037 0.00000 0.00179 14 4XZ 0.00002 -0.04609 0.00011 0.02651 0.00002 15 4YZ -0.00986 0.00002 0.00672 0.00000 0.00534 16 2 C 1S -0.01140 0.01828 -0.01129 -0.00757 -0.00193 17 2S 0.20702 -0.10908 0.01844 -0.17791 -0.03707 18 2PX -0.03421 -0.28085 -0.01537 0.14962 0.06445 19 2PY 0.07567 -0.17905 0.09845 0.06930 0.29333 20 2PZ -0.43107 0.18484 -0.21030 -0.07230 -0.13769 21 3S 0.14348 0.27613 0.02832 0.21602 0.57108 22 3PX -0.25710 0.43805 -0.07038 -0.38652 -0.27766 23 3PY -0.86464 0.36866 -0.06605 -0.13018 -0.85345 24 3PZ 1.63484 -0.44742 0.72165 0.26180 0.42904 25 4XX 0.00631 -0.00590 0.03309 0.03825 0.01771 26 4YY 0.02540 0.00689 0.00858 -0.02731 0.03877 27 4ZZ 0.02272 -0.01057 -0.03372 -0.01439 -0.03353 28 4XY -0.00160 0.00521 -0.01222 0.00289 -0.01094 29 4XZ -0.01044 -0.01894 0.00462 0.00255 0.01683 30 4YZ 0.00332 -0.01486 0.00908 -0.03374 0.01819 31 3 C 1S 0.01140 0.01836 0.01118 -0.00756 0.00192 32 2S -0.20691 -0.10928 -0.01742 -0.17796 0.03725 33 2PX 0.03436 -0.28078 0.01692 0.14964 -0.06444 34 2PY 0.07558 0.17981 0.09738 -0.06937 0.29328 35 2PZ 0.43100 0.18640 0.20907 -0.07224 0.13748 36 3S -0.14367 0.27557 -0.03055 0.21651 -0.57139 37 3PX 0.25688 0.43886 0.06810 -0.38673 0.27772 38 3PY -0.86450 -0.36985 -0.06386 0.13085 -0.85339 39 3PZ -1.63442 -0.45294 -0.71882 0.26162 -0.42855 40 4XX -0.00625 -0.00611 -0.03308 0.03823 -0.01768 41 4YY -0.02542 0.00681 -0.00858 -0.02728 -0.03875 42 4ZZ -0.02270 -0.01036 0.03381 -0.01438 0.03352 43 4XY -0.00162 -0.00529 -0.01218 -0.00290 -0.01093 44 4XZ 0.01041 -0.01897 -0.00454 0.00256 -0.01685 45 4YZ 0.00334 0.01492 0.00895 0.03374 0.01818 46 4 H 1S 0.00004 -0.40811 0.00096 0.47465 0.00010 47 2S -0.00012 0.91945 -0.00226 -0.79307 -0.00045 48 5 H 1S -0.00012 -0.00082 0.00005 0.18061 -0.00001 49 2S 0.00001 -0.02786 0.00015 -0.75919 0.00013 50 6 O 1S -0.00563 -0.00136 -0.00254 0.00112 0.00061 51 2S -0.05965 -0.08312 0.03951 0.04955 -0.06790 52 2PX 0.03276 0.06072 -0.02027 -0.04901 -0.04433 53 2PY 0.00373 0.03305 -0.04187 -0.02084 0.01551 54 2PZ 0.10966 0.02593 -0.01487 0.00303 -0.06114 55 3S 0.44830 0.32536 0.10584 -0.32858 0.21281 56 3PX 0.13628 -0.03353 0.13987 -0.02725 0.06194 57 3PY 0.10140 0.06250 0.04478 -0.04767 0.03189 58 3PZ -0.04463 -0.06650 0.00035 -0.00458 0.05710 59 4XX -0.01360 0.00672 0.03784 -0.04702 -0.01166 60 4YY -0.01388 -0.03596 0.01541 0.05665 0.00087 61 4ZZ -0.01919 -0.04020 -0.01262 0.02845 -0.03897 62 4XY 0.01597 -0.01907 0.01332 0.03681 0.01761 63 4XZ -0.00866 -0.01940 0.00048 0.02889 0.01098 64 4YZ 0.00541 -0.02716 -0.01170 0.00735 -0.01495 65 7 O 1S 0.00563 -0.00134 0.00255 0.00112 -0.00061 66 2S 0.05961 -0.08331 -0.03919 0.04951 0.06785 67 2PX -0.03263 0.06086 0.01995 -0.04898 0.04437 68 2PY 0.00379 -0.03331 -0.04181 0.02080 0.01546 69 2PZ -0.10981 0.02601 0.01469 0.00304 0.06113 70 3S -0.44849 0.32433 -0.10747 -0.32857 -0.21289 71 3PX -0.13650 -0.03456 -0.13969 -0.02729 -0.06197 72 3PY 0.10147 -0.06216 0.04533 0.04768 0.03201 73 3PZ 0.04480 -0.06649 0.00002 -0.00459 -0.05702 74 4XX 0.01356 0.00649 -0.03788 -0.04705 0.01163 75 4YY 0.01387 -0.03604 -0.01529 0.05665 -0.00090 76 4ZZ 0.01920 -0.04009 0.01280 0.02845 0.03898 77 4XY 0.01594 0.01917 0.01324 -0.03681 0.01759 78 4XZ 0.00868 -0.01941 -0.00036 0.02889 -0.01097 79 4YZ 0.00541 0.02708 -0.01184 -0.00736 -0.01497 80 8 C 1S -0.00708 -0.00207 -0.00894 0.01126 0.00078 81 2S 0.15880 -0.23614 0.11103 0.18863 0.05355 82 2PX -0.38885 0.16922 -0.00404 0.39005 0.18614 83 2PY 0.22262 -0.09734 0.18055 0.04290 0.14440 84 2PZ -0.24023 0.31250 0.15173 0.28183 0.18813 85 3S -0.14491 0.88136 -0.87589 -0.76489 -0.07388 86 3PX 1.39293 -0.18245 0.25634 -0.62031 -0.42767 87 3PY -1.09196 0.43365 -0.93189 -0.33038 -0.51533 88 3PZ 0.41599 -0.46217 -1.14749 -0.36679 -0.85147 89 4XX -0.01276 -0.06157 0.03314 -0.02695 -0.00381 90 4YY 0.02646 -0.00717 0.02136 0.00230 0.01361 91 4ZZ 0.00694 0.03950 -0.06754 0.05596 -0.00074 92 4XY 0.00452 -0.04204 0.00462 -0.07051 -0.01466 93 4XZ -0.00587 -0.02782 0.04343 0.02903 0.00052 94 4YZ 0.00806 -0.08289 0.00638 -0.03909 0.00630 95 9 C 1S 0.01293 0.01206 -0.00774 0.00052 -0.02484 96 2S -0.06627 -0.00536 -0.06923 0.09014 0.23062 97 2PX -0.13269 0.14393 -0.25077 0.02668 -0.02279 98 2PY 0.00015 0.17125 0.24070 -0.04581 0.23535 99 2PZ 0.00512 -0.02302 0.16221 0.01883 0.12374 100 3S 0.32108 -0.20369 1.44562 -0.05778 -0.78209 101 3PX 0.48964 -0.31646 1.39815 0.19742 0.30426 102 3PY 0.28797 -0.28163 -1.22354 -0.00141 -0.25890 103 3PZ -0.74878 0.38800 -0.48812 -0.33015 -0.36054 104 4XX 0.03970 0.01101 -0.01079 0.01115 0.05056 105 4YY -0.04018 0.00996 -0.00030 -0.00273 -0.08248 106 4ZZ 0.01087 -0.00413 0.03243 0.00414 0.03978 107 4XY -0.00202 -0.00943 0.03200 0.01358 0.00922 108 4XZ -0.03137 0.00025 -0.00021 -0.00561 -0.00511 109 4YZ 0.00533 -0.00711 0.00129 -0.00988 0.04978 110 10 C 1S 0.01250 -0.01441 0.01509 0.00244 -0.02008 111 2S -0.25406 0.11455 0.04121 0.05266 0.19903 112 2PX -0.03032 -0.02691 0.33323 0.01807 -0.18877 113 2PY 0.35195 0.15038 -0.43501 -0.10348 0.09695 114 2PZ -0.04075 0.08764 -0.27580 -0.19464 0.45522 115 3S 1.50919 -0.57879 -1.44903 0.40482 0.16852 116 3PX 0.19884 0.10880 -1.39306 -0.03723 0.57293 117 3PY -0.79504 -0.32480 1.95148 0.34882 -0.59519 118 3PZ -0.26934 -0.11873 1.49257 0.25559 -1.43815 119 4XX -0.01688 0.01188 0.00998 -0.03516 0.01872 120 4YY 0.04398 0.00402 -0.06335 0.01867 0.03640 121 4ZZ -0.02807 -0.01543 0.01944 0.01818 -0.00623 122 4XY -0.00164 -0.00048 0.00840 0.02048 0.01834 123 4XZ 0.02265 0.01514 -0.00495 0.01949 0.03005 124 4YZ -0.00645 -0.00057 -0.00570 0.00672 -0.04855 125 11 C 1S -0.01249 -0.01450 -0.01499 0.00242 0.02009 126 2S 0.25395 0.11434 -0.04199 0.05240 -0.19897 127 2PX 0.03026 -0.02901 -0.33321 0.01767 0.18891 128 2PY 0.35224 -0.15287 -0.43386 0.10292 0.09671 129 2PZ 0.04063 0.08940 0.27557 -0.19428 -0.45533 130 3S -1.50773 -0.57025 1.45265 0.40750 -0.16879 131 3PX -0.19877 0.11754 1.39308 -0.03558 -0.57329 132 3PY -0.79575 0.33622 1.94857 -0.34650 -0.59429 133 3PZ 0.26935 -0.12815 -1.49294 0.25348 1.43857 134 4XX 0.01684 0.01182 -0.01004 -0.03520 -0.01871 135 4YY -0.04397 0.00439 0.06329 0.01874 -0.03645 136 4ZZ 0.02810 -0.01553 -0.01932 0.01818 0.00627 137 4XY -0.00172 0.00055 0.00844 -0.02045 0.01834 138 4XZ -0.02264 0.01514 0.00483 0.01950 -0.03008 139 4YZ -0.00635 0.00050 -0.00574 -0.00672 -0.04854 140 12 C 1S -0.01295 0.01211 0.00767 0.00054 0.02484 141 2S 0.06657 -0.00493 0.06923 0.09009 -0.23064 142 2PX 0.13272 0.14551 0.24985 0.02690 0.02282 143 2PY 0.00036 -0.16966 0.24179 0.04631 0.23540 144 2PZ -0.00485 -0.02396 -0.16209 0.01877 -0.12395 145 3S -0.32205 -0.21314 -1.44432 -0.05925 0.78244 146 3PX -0.48960 -0.32563 -1.39654 0.19636 -0.30433 147 3PY 0.28794 0.27399 -1.22525 -0.00085 -0.25891 148 3PZ 0.74731 0.39104 0.48607 -0.33023 0.36091 149 4XX -0.03971 0.01104 0.01073 0.01115 -0.05056 150 4YY 0.04020 0.01001 0.00024 -0.00270 0.08251 151 4ZZ -0.01088 -0.00437 -0.03243 0.00407 -0.03982 152 4XY -0.00198 0.00963 0.03195 -0.01354 0.00926 153 4XZ 0.03138 0.00028 0.00018 -0.00561 0.00511 154 4YZ 0.00526 0.00712 0.00122 0.00984 0.04973 155 13 C 1S 0.00709 -0.00201 0.00894 0.01126 -0.00078 156 2S -0.15877 -0.23695 -0.10951 0.18855 -0.05338 157 2PX 0.38893 0.16926 0.00261 0.38996 -0.18610 158 2PY 0.22267 0.09874 0.17983 -0.04273 0.14428 159 2PZ 0.24006 0.31139 -0.15412 0.28183 -0.18827 160 3S 0.14426 0.88702 0.87055 -0.76380 0.07355 161 3PX -1.39313 -0.18430 -0.25476 -0.62024 0.42742 162 3PY -1.09159 -0.44026 -0.92860 0.32988 -0.51479 163 3PZ -0.41517 -0.45407 1.15138 -0.36637 0.85190 164 4XX 0.01280 -0.06176 -0.03272 -0.02695 0.00381 165 4YY -0.02649 -0.00725 -0.02128 0.00231 -0.01359 166 4ZZ -0.00694 0.03985 0.06723 0.05598 0.00074 167 4XY 0.00451 0.04206 0.00429 0.07052 -0.01466 168 4XZ 0.00589 -0.02811 -0.04329 0.02893 -0.00051 169 4YZ 0.00806 0.08296 0.00585 0.03913 0.00628 170 14 H 1S -0.05968 -0.34760 0.12565 -0.17070 -0.06936 171 2S -0.48213 0.33710 0.10634 0.85438 0.56156 172 15 H 1S -0.00281 -0.01748 -0.15601 0.01212 -0.28008 173 2S -0.03438 0.18666 0.62665 0.04751 0.68942 174 16 H 1S 0.00286 -0.01642 0.15624 0.01240 0.28014 175 2S 0.03422 0.18243 -0.62826 0.04630 -0.68966 176 17 H 1S 0.09502 0.28655 0.15491 0.37531 0.01488 177 2S -0.65334 -0.85555 0.07569 -0.43278 0.42631 178 18 H 1S -0.00737 -0.08637 -0.17948 0.01305 0.32305 179 2S -0.22404 0.33627 1.42188 -0.27066 -1.28246 180 19 H 1S 0.00727 -0.08534 0.18015 0.01327 -0.32298 181 2S 0.22399 0.32769 -1.42382 -0.27242 1.28232 182 20 H 1S 0.01644 0.09875 0.22790 0.00606 0.23056 183 2S -1.13673 -0.48746 -0.52014 0.13746 -0.63579 184 21 H 1S -0.01631 0.09724 -0.22858 0.00597 -0.23063 185 2S 1.13680 -0.48338 0.52333 0.13740 0.63615 186 22 H 1S 0.05990 -0.34830 -0.12334 -0.17084 0.06940 187 2S 0.48213 0.33624 -0.10916 0.85428 -0.56145 188 23 H 1S -0.09497 0.28551 -0.15714 0.37526 -0.01494 189 2S 0.65374 -0.85621 -0.06957 -0.43269 -0.42603 96 97 98 99 100 V V V V V Eigenvalues -- 0.88235 0.88804 0.89109 0.89726 0.90404 1 1 C 1S 0.01465 -0.00001 0.00001 -0.00424 0.01174 2 2S -0.12371 0.00056 -0.00076 -0.79070 -0.10056 3 2PX 0.01096 -0.00019 0.00029 0.27494 0.06489 4 2PY 0.00001 0.00344 0.00624 -0.00004 0.00000 5 2PZ -0.20278 0.00027 -0.00016 -0.15243 -0.02802 6 3S 0.15759 -0.00141 0.00197 2.08108 0.35788 7 3PX -0.20713 0.00028 -0.00024 -0.22219 0.15463 8 3PY 0.00002 0.00896 -0.06149 0.00013 -0.00002 9 3PZ 0.74343 -0.00068 0.00015 0.09503 -0.06050 10 4XX 0.05571 -0.00003 -0.00001 -0.02250 -0.01690 11 4YY -0.05537 0.00006 -0.00005 -0.03562 0.01926 12 4ZZ -0.00944 0.00001 0.00001 0.00226 0.02533 13 4XY 0.00001 0.01256 0.00059 0.00000 -0.00001 14 4XZ -0.00007 0.00001 -0.00001 -0.01690 0.01492 15 4YZ -0.00001 -0.00486 -0.00419 0.00001 0.00000 16 2 C 1S -0.00492 0.00327 -0.00750 0.00911 -0.00624 17 2S -0.39733 0.14954 -0.03102 -0.21355 0.36116 18 2PX 0.15089 -0.05275 0.00023 -0.14333 0.00932 19 2PY -0.14565 0.11985 0.09819 -0.13253 0.16711 20 2PZ 0.22985 -0.23758 -0.21044 0.18760 -0.25289 21 3S 0.96360 -0.20312 0.52385 0.49740 -0.83313 22 3PX -0.19172 -0.11942 -0.26767 0.34798 -0.10263 23 3PY 0.39742 -0.54098 -0.68024 0.25317 -0.45296 24 3PZ -0.42840 0.83609 0.78806 -0.44349 0.59044 25 4XX -0.03884 0.01946 0.02129 -0.02168 0.02834 26 4YY -0.01887 0.02142 0.02190 -0.01302 0.01994 27 4ZZ -0.00332 0.00288 -0.02034 0.01896 0.00551 28 4XY 0.02724 -0.00254 -0.00116 0.04089 -0.04948 29 4XZ 0.00384 -0.00819 0.00972 -0.05602 0.00387 30 4YZ -0.05362 0.00737 0.01586 -0.01921 0.05184 31 3 C 1S -0.00492 -0.00327 0.00750 0.00910 -0.00624 32 2S -0.39757 -0.14861 0.03097 -0.21382 0.36112 33 2PX 0.15089 0.05273 -0.00041 -0.14336 0.00937 34 2PY 0.14590 0.11947 0.09826 0.13262 -0.16732 35 2PZ 0.23018 0.23694 0.21056 0.18761 -0.25305 36 3S 0.96391 0.20099 -0.52363 0.49829 -0.83279 37 3PX -0.19132 0.11935 0.26812 0.34796 -0.10300 38 3PY -0.39824 -0.54011 -0.68037 -0.25329 0.45366 39 3PZ -0.42963 -0.83466 -0.78817 -0.44341 0.59089 40 4XX -0.03889 -0.01938 -0.02127 -0.02166 0.02836 41 4YY -0.01890 -0.02137 -0.02190 -0.01303 0.01996 42 4ZZ -0.00333 -0.00289 0.02035 0.01891 0.00549 43 4XY -0.02726 -0.00246 -0.00120 -0.04090 0.04950 44 4XZ 0.00386 0.00823 -0.00983 -0.05601 0.00390 45 4YZ 0.05363 0.00728 0.01588 0.01921 -0.05187 46 4 H 1S 0.20789 -0.00029 0.00023 0.16709 0.05248 47 2S -0.04693 0.00044 -0.00068 -0.66395 -0.06397 48 5 H 1S 0.02160 -0.00015 0.00031 0.23811 0.18533 49 2S -0.53518 0.00091 -0.00085 -0.80003 -0.16379 50 6 O 1S -0.00652 -0.00312 -0.00205 -0.00255 0.00885 51 2S 0.06937 0.01707 0.01093 -0.22851 -0.02613 52 2PX -0.09045 0.06265 0.00438 -0.03031 0.07733 53 2PY -0.07719 -0.04295 -0.00100 0.20608 0.15533 54 2PZ -0.05076 0.08838 0.01986 -0.09984 0.08515 55 3S -0.08971 0.10409 0.19087 0.28759 -0.15908 56 3PX 0.06692 -0.00285 0.08771 0.16531 -0.13391 57 3PY 0.21478 0.11041 0.05400 -0.27015 -0.34764 58 3PZ 0.04557 -0.05079 -0.02661 0.06641 -0.12726 59 4XX -0.01003 0.00655 0.01080 -0.07683 -0.00305 60 4YY 0.06129 0.00885 0.01543 -0.06130 -0.03350 61 4ZZ 0.00615 0.00333 -0.01267 -0.09611 0.00745 62 4XY 0.01320 0.01404 0.02014 0.03744 -0.00443 63 4XZ 0.02073 0.00263 -0.01086 0.01818 -0.00754 64 4YZ 0.00502 0.00705 -0.00353 -0.03303 0.01021 65 7 O 1S -0.00651 0.00313 0.00205 -0.00255 0.00885 66 2S 0.06933 -0.01692 -0.01129 -0.22846 -0.02612 67 2PX -0.09050 -0.06245 -0.00439 -0.03038 0.07737 68 2PY 0.07707 -0.04280 -0.00140 -0.20612 -0.15532 69 2PZ -0.05085 -0.08816 -0.01995 -0.09987 0.08519 70 3S -0.08994 -0.10430 -0.19063 0.28765 -0.15893 71 3PX 0.06688 0.00249 -0.08754 0.16547 -0.13395 72 3PY -0.21452 0.11039 0.05464 0.27019 0.34760 73 3PZ 0.04563 0.05064 0.02664 0.06636 -0.12730 74 4XX -0.01005 -0.00645 -0.01094 -0.07680 -0.00305 75 4YY 0.06127 -0.00888 -0.01552 -0.06128 -0.03348 76 4ZZ 0.00613 -0.00323 0.01253 -0.09613 0.00744 77 4XY -0.01318 0.01410 0.02007 -0.03745 0.00441 78 4XZ 0.02073 -0.00268 0.01089 0.01816 -0.00755 79 4YZ -0.00502 0.00702 -0.00347 0.03303 -0.01020 80 8 C 1S 0.00605 -0.00290 -0.00260 -0.02602 -0.00465 81 2S -0.41279 0.17318 -0.01442 -0.02840 0.19176 82 2PX -0.09982 0.44465 0.05154 -0.05723 0.11036 83 2PY -0.10042 -0.11289 0.07024 0.01965 0.00388 84 2PZ 0.13732 0.23715 0.33689 -0.04405 0.11673 85 3S 0.72131 -0.21603 0.28260 0.75829 0.05473 86 3PX 0.09122 -1.51597 0.07366 -0.08457 -0.37027 87 3PY 0.05491 0.90339 -0.73467 0.30618 0.07340 88 3PZ -0.25233 -0.42114 -1.16590 0.19644 -0.21813 89 4XX 0.01070 -0.03546 -0.01367 -0.03493 -0.01975 90 4YY -0.07123 0.00139 0.00114 0.03697 0.03713 91 4ZZ -0.00700 0.05814 0.01598 -0.01896 0.02126 92 4XY 0.07024 -0.02949 0.02385 0.00850 0.00986 93 4XZ 0.00603 -0.02377 -0.02680 -0.03478 -0.04777 94 4YZ -0.00876 0.00304 -0.03637 0.05589 0.01274 95 9 C 1S 0.00058 0.01289 0.01886 0.01045 0.01557 96 2S -0.13928 0.06921 -0.36459 -0.13147 -0.01504 97 2PX -0.02542 0.20287 0.00460 0.01539 -0.00086 98 2PY -0.21548 0.08451 -0.56238 -0.10782 -0.24357 99 2PZ 0.08227 -0.18614 0.22056 -0.06118 -0.01848 100 3S -0.17897 0.84639 0.34272 0.36040 -0.09849 101 3PX 0.09500 -0.71761 0.49739 -0.47001 -0.15701 102 3PY 0.76317 -0.45577 1.66224 0.42160 0.78921 103 3PZ -0.45235 1.62421 -1.10974 0.85650 0.22259 104 4XX -0.01881 0.01327 -0.02538 0.01860 -0.00324 105 4YY 0.00712 0.00980 0.06498 0.00380 0.03555 106 4ZZ -0.03120 0.01758 -0.07999 -0.03189 -0.03970 107 4XY -0.02630 0.00762 -0.02746 -0.00935 -0.00292 108 4XZ 0.02738 -0.03116 0.00579 -0.02205 -0.03281 109 4YZ 0.01739 -0.05800 0.04524 -0.03366 0.01632 110 10 C 1S -0.02134 0.00682 0.00467 0.00556 -0.00762 111 2S 0.01142 -0.10170 -0.14382 -0.01971 0.32330 112 2PX -0.21910 0.07787 -0.06358 -0.00421 -0.19832 113 2PY 0.12710 0.24785 -0.09327 0.08522 0.20403 114 2PZ 0.26860 -0.38554 0.18878 -0.05568 0.36293 115 3S 0.25087 -0.06337 1.07376 -0.76120 -0.90337 116 3PX 0.39107 -0.32416 0.35844 0.05387 0.50312 117 3PY -0.19616 -1.47793 0.48748 -0.66968 -0.63506 118 3PZ -0.87654 2.04463 -1.23469 0.10350 -0.87901 119 4XX 0.02892 -0.02089 -0.01255 -0.00053 0.02034 120 4YY -0.01103 0.02742 -0.01768 -0.03652 0.00916 121 4ZZ -0.02041 -0.03484 0.04459 0.02687 0.02657 122 4XY 0.03161 -0.00480 0.00544 -0.06958 0.01819 123 4XZ -0.00049 0.02681 -0.00988 -0.03453 0.04272 124 4YZ -0.07045 0.02094 0.00349 0.04756 -0.04588 125 11 C 1S -0.02135 -0.00679 -0.00467 0.00556 -0.00761 126 2S 0.01138 0.10161 0.14390 -0.01961 0.32318 127 2PX -0.21930 -0.07758 0.06352 -0.00435 -0.19834 128 2PY -0.12673 0.24838 -0.09345 -0.08458 -0.20379 129 2PZ 0.26904 0.38523 -0.18878 -0.05486 0.36299 130 3S 0.25165 0.06448 -1.07462 -0.76017 -0.90299 131 3PX 0.39179 0.32345 -0.35818 0.05487 0.50315 132 3PY 0.19424 -1.48004 0.48888 0.66590 0.63450 133 3PZ -0.87904 -2.04335 1.23438 0.09815 -0.87908 134 4XX 0.02892 0.02085 0.01254 -0.00048 0.02033 135 4YY -0.01099 -0.02736 0.01764 -0.03667 0.00920 136 4ZZ -0.02044 0.03485 -0.04455 0.02703 0.02654 137 4XY -0.03163 -0.00488 0.00551 0.06955 -0.01819 138 4XZ -0.00049 -0.02676 0.00986 -0.03464 0.04274 139 4YZ 0.07047 0.02097 0.00341 -0.04749 0.04588 140 12 C 1S 0.00057 -0.01290 -0.01885 0.01046 0.01557 141 2S -0.13945 -0.06879 0.36452 -0.13200 -0.01522 142 2PX -0.02556 -0.20286 -0.00475 0.01508 -0.00078 143 2PY 0.21569 0.08458 -0.56214 0.10844 0.24368 144 2PZ 0.08236 0.18613 -0.22041 -0.06058 -0.01846 145 3S -0.18001 -0.84692 -0.34240 0.35920 -0.09764 146 3PX 0.09534 0.71803 -0.49756 -0.46801 -0.15683 147 3PY -0.76418 -0.45607 1.66191 -0.42361 -0.78926 148 3PZ -0.45399 -1.62464 1.10988 0.85220 0.22259 149 4XX -0.01883 -0.01328 0.02539 0.01859 -0.00323 150 4YY 0.00709 -0.00983 -0.06491 0.00389 0.03554 151 4ZZ -0.03121 -0.01748 0.07990 -0.03207 -0.03971 152 4XY 0.02635 0.00760 -0.02748 0.00940 0.00292 153 4XZ 0.02741 0.03111 -0.00581 -0.02198 -0.03282 154 4YZ -0.01748 -0.05804 0.04535 0.03354 -0.01637 155 13 C 1S 0.00605 0.00292 0.00258 -0.02601 -0.00465 156 2S -0.41301 -0.17247 0.01451 -0.02879 0.19185 157 2PX -0.10053 -0.44443 -0.05143 -0.05760 0.11053 158 2PY 0.10036 -0.11307 0.07007 -0.01995 -0.00391 159 2PZ 0.13681 -0.23725 -0.33683 -0.04359 0.11702 160 3S 0.72174 0.21399 -0.28194 0.75905 0.05450 161 3PX 0.09364 1.51589 -0.07425 -0.08263 -0.37048 162 3PY -0.05404 0.90398 -0.73433 -0.30335 -0.07305 163 3PZ -0.25112 0.42102 1.16631 0.19488 -0.21929 164 4XX 0.01072 0.03549 0.01361 -0.03496 -0.01976 165 4YY -0.07121 -0.00132 -0.00113 0.03692 0.03713 166 4ZZ -0.00707 -0.05811 -0.01593 -0.01892 0.02128 167 4XY -0.07029 -0.02939 0.02388 -0.00856 -0.00987 168 4XZ 0.00609 0.02381 0.02674 -0.03475 -0.04778 169 4YZ 0.00880 0.00302 -0.03643 -0.05585 -0.01273 170 14 H 1S 0.29682 -0.27474 -0.11367 -0.21223 -0.12985 171 2S -0.46854 1.08778 0.31941 -0.02319 0.39471 172 15 H 1S 0.12081 0.00776 0.34308 0.05363 0.27941 173 2S -0.58013 0.18773 -1.46304 -0.38641 -0.70774 174 16 H 1S 0.12092 -0.00776 -0.34286 0.05397 0.27946 175 2S -0.58061 -0.18720 1.46221 -0.38831 -0.70801 176 17 H 1S 0.02969 -0.17688 -0.02093 -0.32033 -0.10543 177 2S -0.29157 0.72294 0.69510 0.23349 -0.16359 178 18 H 1S -0.26143 -0.04356 0.03317 0.31329 -0.18751 179 2S 0.83140 0.58295 -0.28821 -0.07993 1.15409 180 19 H 1S -0.26138 0.04355 -0.03285 0.31325 -0.18753 181 2S 0.83071 -0.58379 0.28832 -0.08103 1.15430 182 20 H 1S 0.14550 0.06507 0.15926 0.16333 -0.22186 183 2S -0.76156 -0.78204 -0.70086 -0.67919 0.92475 184 21 H 1S 0.14535 -0.06543 -0.15916 0.16343 -0.22164 185 2S -0.76038 0.78403 0.70045 -0.67894 0.92409 186 22 H 1S 0.29712 0.27464 0.11332 -0.21214 -0.13002 187 2S -0.47025 -1.08704 -0.31901 -0.02379 0.39526 188 23 H 1S 0.02994 0.17713 0.02070 -0.32045 -0.10544 189 2S -0.29288 -0.72255 -0.69504 0.23408 -0.16288 101 102 103 104 105 V V V V V Eigenvalues -- 0.91947 0.95059 0.96226 0.97338 0.98560 1 1 C 1S -0.00179 -0.00922 -0.00001 0.00000 0.00002 2 2S -0.63047 -0.22649 -0.00012 -0.00003 0.00018 3 2PX 0.31086 0.17986 0.00003 0.00006 0.00001 4 2PY -0.00004 0.00004 -0.05378 -0.07037 0.11020 5 2PZ -0.09695 0.10634 0.00008 -0.00006 -0.00008 6 3S 1.69417 0.75629 0.00032 0.00022 -0.00038 7 3PX -0.24864 -0.09976 -0.00003 0.00002 -0.00001 8 3PY 0.00002 -0.00017 0.19232 0.09779 -0.42857 9 3PZ 0.02643 -0.62205 -0.00028 0.00009 0.00024 10 4XX -0.03720 -0.07269 -0.00002 -0.00002 0.00001 11 4YY -0.04321 0.02764 0.00000 0.00002 0.00002 12 4ZZ 0.02589 0.02307 0.00000 0.00001 0.00001 13 4XY -0.00002 0.00003 -0.02472 -0.05427 0.03402 14 4XZ 0.00279 -0.00564 -0.00001 0.00001 0.00001 15 4YZ 0.00001 0.00001 -0.00083 0.03195 0.04367 16 2 C 1S 0.00375 0.00232 0.00986 0.01328 -0.00069 17 2S 0.12470 0.24971 0.19052 -0.04639 -0.64235 18 2PX -0.09314 -0.15035 0.04025 0.05835 -0.02020 19 2PY 0.03901 0.07769 -0.07896 0.05717 0.05213 20 2PZ 0.04494 -0.06231 0.08594 0.00432 0.26772 21 3S -0.18178 -0.67307 -1.06480 0.19674 2.50798 22 3PX 0.15110 0.30327 0.07900 -0.63674 -0.41117 23 3PY -0.08816 -0.29851 0.66514 -0.29443 -0.62095 24 3PZ -0.02587 0.14330 -0.52728 0.19526 -0.71990 25 4XX 0.02844 0.00523 -0.00124 -0.01166 -0.00738 26 4YY -0.00140 0.00944 -0.00904 0.00977 0.00061 27 4ZZ 0.00310 0.00926 0.01374 0.01912 -0.02241 28 4XY -0.02313 0.01124 0.01151 0.00042 -0.00703 29 4XZ -0.02631 -0.01707 0.00282 0.01189 -0.01188 30 4YZ -0.01465 0.07994 -0.00313 -0.00797 -0.01051 31 3 C 1S 0.00374 0.00233 -0.00986 -0.01328 0.00069 32 2S 0.12474 0.25013 -0.19037 0.04645 0.64238 33 2PX -0.09314 -0.15024 -0.04032 -0.05840 0.02031 34 2PY -0.03900 -0.07767 -0.07910 0.05719 0.05221 35 2PZ 0.04497 -0.06246 -0.08610 -0.00420 -0.26757 36 3S -0.18166 -0.67456 1.06408 -0.19668 -2.50760 37 3PX 0.15123 0.30299 -0.07886 0.63678 0.41082 38 3PY 0.08828 0.29830 0.66563 -0.29446 -0.62121 39 3PZ -0.02584 0.14378 0.52751 -0.19541 0.71975 40 4XX 0.02844 0.00523 0.00124 0.01166 0.00738 41 4YY -0.00140 0.00943 0.00904 -0.00978 -0.00058 42 4ZZ 0.00309 0.00931 -0.01372 -0.01910 0.02239 43 4XY 0.02313 -0.01125 0.01148 0.00044 -0.00693 44 4XZ -0.02631 -0.01706 -0.00283 -0.01189 0.01190 45 4YZ 0.01465 -0.07995 -0.00319 -0.00800 -0.01048 46 4 H 1S 0.18740 -0.03803 -0.00005 0.00003 0.00008 47 2S -0.64830 -0.37939 -0.00016 -0.00002 0.00013 48 5 H 1S 0.30377 0.15616 0.00000 0.00005 0.00004 49 2S -0.72362 0.04731 0.00008 -0.00016 -0.00007 50 6 O 1S 0.00305 0.00300 0.00211 -0.00136 0.00230 51 2S -0.08017 -0.08945 -0.10216 -0.19516 0.21940 52 2PX 0.11519 0.02853 -0.01992 0.04335 0.05823 53 2PY 0.15143 0.10409 0.08914 0.23637 -0.06530 54 2PZ 0.04848 -0.02415 -0.11133 0.14139 0.32094 55 3S 0.01634 0.16745 0.02087 0.54870 -0.29769 56 3PX -0.06917 0.06661 -0.10299 -0.01588 0.03580 57 3PY -0.27616 -0.22187 -0.18473 -0.29847 0.15385 58 3PZ -0.05878 0.03311 0.16039 -0.23757 -0.59774 59 4XX -0.03937 0.01364 -0.04784 -0.07288 0.10714 60 4YY -0.02908 -0.06265 -0.02854 -0.02168 0.07282 61 4ZZ -0.02124 -0.03380 -0.02384 -0.07955 0.03755 62 4XY 0.02842 -0.00124 -0.01335 0.00087 0.01072 63 4XZ -0.00963 -0.01256 0.00890 -0.01055 -0.01983 64 4YZ -0.01982 -0.01958 0.00566 0.00002 -0.00766 65 7 O 1S 0.00305 0.00300 -0.00211 0.00137 -0.00229 66 2S -0.08016 -0.08971 0.10209 0.19515 -0.21930 67 2PX 0.11518 0.02850 0.01997 -0.04335 -0.05832 68 2PY -0.15139 -0.10427 0.08913 0.23626 -0.06536 69 2PZ 0.04842 -0.02427 0.11134 -0.14149 -0.32098 70 3S 0.01634 0.16802 -0.02074 -0.54875 0.29753 71 3PX -0.06916 0.06656 0.10301 0.01593 -0.03574 72 3PY 0.27606 0.22210 -0.18459 -0.29827 0.15383 73 3PZ -0.05868 0.03333 -0.16044 0.23769 0.59786 74 4XX -0.03938 0.01352 0.04785 0.07291 -0.10712 75 4YY -0.02909 -0.06272 0.02850 0.02165 -0.07280 76 4ZZ -0.02123 -0.03386 0.02381 0.07954 -0.03751 77 4XY -0.02842 0.00125 -0.01338 0.00087 0.01076 78 4XZ -0.00962 -0.01256 -0.00890 0.01054 0.01981 79 4YZ 0.01983 0.01958 0.00568 0.00004 -0.00768 80 8 C 1S 0.01138 0.00820 -0.02505 0.00754 -0.00996 81 2S -0.21539 -0.39456 0.70368 -0.17543 0.18512 82 2PX -0.15060 -0.30693 0.19978 -0.04032 0.10974 83 2PY -0.00986 -0.19613 0.21185 0.01763 0.17266 84 2PZ -0.17928 0.19515 -0.25204 0.08252 -0.02714 85 3S 0.19451 0.80610 -1.64101 -0.01953 -0.49655 86 3PX 0.39666 0.58472 -0.11315 0.74191 -0.05377 87 3PY 0.03949 0.16917 -0.43215 -0.55676 -0.90994 88 3PZ 0.22528 -0.32019 0.75650 0.12925 -0.15991 89 4XX 0.03286 0.00023 -0.02857 -0.10922 0.03208 90 4YY -0.04088 -0.07177 0.04723 -0.00720 0.02124 91 4ZZ -0.01777 0.00940 0.04882 0.09484 -0.03760 92 4XY -0.00982 0.00390 -0.01984 -0.01474 -0.00563 93 4XZ 0.02095 0.03064 -0.06506 0.03674 0.00141 94 4YZ -0.03206 -0.06574 0.00834 -0.02975 0.01070 95 9 C 1S -0.00459 -0.00593 0.00522 -0.00836 -0.01181 96 2S 0.31155 -0.30307 0.01763 0.16842 -0.14094 97 2PX -0.04555 -0.04960 0.03413 0.02397 -0.00373 98 2PY 0.38780 -0.27611 -0.01879 0.18996 -0.04346 99 2PZ -0.07841 -0.00671 0.04947 0.27782 0.21171 100 3S -0.66517 0.84245 -0.48426 -1.70717 0.71948 101 3PX 0.17090 0.21530 -0.16217 0.24201 0.21499 102 3PY -0.80748 0.34690 0.13461 -0.27538 0.18972 103 3PZ -0.05347 -0.19607 -0.54771 -2.11588 -0.58065 104 4XX -0.00385 -0.03732 0.01882 0.07709 0.00600 105 4YY -0.02877 0.02244 0.00613 -0.01790 -0.05897 106 4ZZ 0.08431 -0.03673 -0.02275 -0.07334 0.02596 107 4XY 0.01546 -0.00400 -0.05141 -0.04807 0.02956 108 4XZ 0.01150 0.02584 -0.02625 0.02437 -0.00075 109 4YZ 0.01146 0.00128 -0.01512 -0.02653 0.02527 110 10 C 1S -0.00329 -0.00178 0.00184 0.00022 -0.01004 111 2S 0.29385 -0.23110 0.13963 -0.41360 -0.47088 112 2PX 0.03963 0.13839 0.05353 -0.02763 -0.07754 113 2PY 0.10510 -0.12452 -0.19175 -0.22533 0.08641 114 2PZ 0.08992 -0.16169 0.06441 0.03432 -0.06161 115 3S -0.45267 0.64565 -0.56184 1.29349 2.00076 116 3PX -0.12696 -0.22374 0.10724 0.43714 -0.07494 117 3PY 0.06249 0.26374 1.00128 1.98283 -0.69325 118 3PZ 0.00082 0.25076 -0.60349 -1.16992 0.51740 119 4XX 0.02939 -0.00716 0.00573 -0.01879 -0.03158 120 4YY 0.04952 -0.02601 -0.02121 -0.03618 0.00071 121 4ZZ -0.03565 0.00569 0.02249 0.00819 -0.03663 122 4XY 0.03041 0.01272 -0.01633 -0.00662 0.02413 123 4XZ 0.00675 -0.00220 -0.02806 -0.02088 0.02823 124 4YZ -0.04624 0.02892 0.00585 -0.00974 -0.03076 125 11 C 1S -0.00329 -0.00177 -0.00184 -0.00022 0.01002 126 2S 0.29410 -0.23085 -0.13966 0.41334 0.47048 127 2PX 0.03960 0.13857 -0.05351 0.02757 0.07749 128 2PY -0.10506 0.12469 -0.19176 -0.22532 0.08654 129 2PZ 0.09018 -0.16161 -0.06445 -0.03422 0.06169 130 3S -0.45307 0.64485 0.56163 -1.29331 -1.99933 131 3PX -0.12679 -0.22374 -0.10704 -0.43650 0.07479 132 3PY -0.06254 -0.26510 1.00181 1.98370 -0.69421 133 3PZ -0.00019 0.24977 0.60321 1.16893 -0.51739 134 4XX 0.02939 -0.00715 -0.00573 0.01878 0.03158 135 4YY 0.04957 -0.02606 0.02120 0.03613 -0.00077 136 4ZZ -0.03566 0.00576 -0.02247 -0.00817 0.03661 137 4XY -0.03040 -0.01270 -0.01630 -0.00658 0.02409 138 4XZ 0.00678 -0.00224 0.02806 0.02087 -0.02823 139 4YZ 0.04619 -0.02891 0.00578 -0.00980 -0.03070 140 12 C 1S -0.00459 -0.00593 -0.00522 0.00836 0.01181 141 2S 0.31152 -0.30304 -0.01798 -0.16856 0.14120 142 2PX -0.04570 -0.04950 -0.03414 -0.02379 0.00376 143 2PY -0.38765 0.27620 -0.01856 0.19007 -0.04362 144 2PZ -0.07829 -0.00674 -0.04953 -0.27786 -0.21156 145 3S -0.66552 0.84181 0.48532 1.70722 -0.72059 146 3PX 0.17125 0.21533 0.16214 -0.24292 -0.21479 147 3PY 0.80672 -0.34752 0.13435 -0.27504 0.19049 148 3PZ -0.05390 -0.19689 0.54789 2.11626 0.57985 149 4XX -0.00388 -0.03729 -0.01886 -0.07712 -0.00600 150 4YY -0.02875 0.02245 -0.00612 0.01792 0.05904 151 4ZZ 0.08432 -0.03677 0.02273 0.07330 -0.02599 152 4XY -0.01547 0.00408 -0.05140 -0.04804 0.02962 153 4XZ 0.01149 0.02581 0.02628 -0.02437 0.00074 154 4YZ -0.01143 -0.00130 -0.01511 -0.02648 0.02520 155 13 C 1S 0.01139 0.00819 0.02505 -0.00756 0.00996 156 2S -0.21544 -0.39398 -0.70414 0.17525 -0.18475 157 2PX -0.15070 -0.30668 -0.20011 0.04028 -0.10953 158 2PY 0.00982 0.19611 0.21221 0.01763 0.17267 159 2PZ -0.17934 0.19498 0.25215 -0.08247 0.02701 160 3S 0.19478 0.80481 1.64224 0.02051 0.49564 161 3PX 0.39679 0.58452 0.11367 -0.74206 0.05346 162 3PY -0.03938 -0.16876 -0.43283 -0.55703 -0.90983 163 3PZ 0.22540 -0.31987 -0.75661 -0.12884 0.16026 164 4XX 0.03288 0.00018 0.02854 0.10919 -0.03208 165 4YY -0.04085 -0.07167 -0.04729 0.00718 -0.02118 166 4ZZ -0.01782 0.00941 -0.04880 -0.09484 0.03759 167 4XY 0.00981 -0.00388 -0.01982 -0.01477 -0.00564 168 4XZ 0.02095 0.03060 0.06511 -0.03674 -0.00147 169 4YZ 0.03208 0.06578 0.00838 -0.02982 0.01075 170 14 H 1S 0.15851 0.21076 -0.54818 -0.14232 -0.07401 171 2S -0.47297 -0.66943 0.93292 0.00369 0.35462 172 15 H 1S -0.29949 0.18728 0.04287 -0.08045 -0.08757 173 2S 0.93996 -0.59451 -0.14563 0.45998 0.00456 174 16 H 1S -0.29942 0.18725 -0.04277 0.08057 0.08777 175 2S 0.93951 -0.59481 0.14504 -0.46060 -0.00427 176 17 H 1S 0.10621 0.38318 0.32150 -0.45532 0.25535 177 2S 0.05740 -0.74617 -1.05319 0.37341 -0.51856 178 18 H 1S -0.28591 0.09433 -0.12580 -0.16360 0.17157 179 2S 0.34931 -0.49390 0.03161 0.39343 0.24635 180 19 H 1S -0.28584 0.09414 0.12594 0.16380 -0.17173 181 2S 0.34867 -0.49394 -0.03177 -0.39356 -0.24649 182 20 H 1S 0.01112 -0.15507 -0.05330 -0.17743 -0.18581 183 2S 0.05152 0.57760 0.43567 -0.10412 0.86920 184 21 H 1S 0.01116 -0.15507 0.05314 0.17747 0.18582 185 2S 0.05142 0.57709 -0.43491 0.10387 -0.86951 186 22 H 1S 0.15861 0.21026 0.54839 0.14222 0.07388 187 2S -0.47323 -0.66838 -0.93365 -0.00379 -0.35413 188 23 H 1S 0.10625 0.38328 -0.32109 0.45521 -0.25550 189 2S 0.05734 -0.74655 1.05229 -0.37346 0.51870 106 107 108 109 110 V V V V V Eigenvalues -- 1.01128 1.05338 1.07618 1.12032 1.12969 1 1 C 1S 0.00000 -0.00525 0.00003 0.05235 -0.05096 2 2S 0.00000 -0.08654 0.00043 0.81806 -0.78532 3 2PX -0.00011 0.22075 -0.00007 0.16792 0.10869 4 2PY -0.16886 0.00001 0.12333 -0.00029 0.00006 5 2PZ -0.00002 -0.07503 0.00007 0.07336 0.00855 6 3S -0.00009 0.40580 -0.00091 -1.40407 1.64870 7 3PX 0.00013 -0.15023 0.00013 -0.15791 -0.25048 8 3PY 0.56836 0.00007 -0.52677 0.00046 -0.00011 9 3PZ 0.00013 0.12934 -0.00028 -0.57926 -0.19157 10 4XX 0.00002 -0.08736 0.00005 0.02844 -0.20945 11 4YY -0.00002 0.02557 0.00004 0.10915 -0.00384 12 4ZZ -0.00001 0.02372 0.00002 0.02904 0.03398 13 4XY -0.06232 -0.00004 -0.05613 -0.00013 0.00003 14 4XZ -0.00001 0.04275 -0.00006 -0.07604 0.09095 15 4YZ -0.02644 -0.00013 -0.19733 0.00004 -0.00002 16 2 C 1S -0.01206 0.01972 -0.00242 -0.01330 0.01065 17 2S -0.49577 0.16867 -0.42382 0.10567 0.37479 18 2PX -0.01289 -0.02770 -0.16499 0.02667 0.09713 19 2PY -0.02520 -0.15421 0.10223 0.06181 -0.04455 20 2PZ 0.01045 0.23010 -0.07964 0.09252 0.07953 21 3S 0.69938 0.09786 2.26430 -0.04408 -0.17637 22 3PX 0.42125 -0.08953 -0.12832 -0.24123 -0.05620 23 3PY 0.10541 0.35100 -1.61301 -0.25371 0.35138 24 3PZ -0.65458 -0.37866 1.18008 0.03305 -0.13703 25 4XX -0.05508 0.03028 -0.06585 -0.09513 0.00079 26 4YY -0.01491 0.03871 0.01309 0.00408 0.05303 27 4ZZ -0.04773 -0.03887 0.05627 0.06810 -0.02828 28 4XY 0.00485 -0.04594 0.03778 -0.06902 -0.03445 29 4XZ 0.09748 0.00817 -0.02850 -0.02216 -0.02328 30 4YZ 0.02179 -0.01036 -0.03345 -0.02473 0.07022 31 3 C 1S 0.01205 0.01973 0.00238 -0.01328 0.01066 32 2S 0.49571 0.16905 0.42360 0.10346 0.37501 33 2PX 0.01299 -0.02752 0.16498 0.02575 0.09722 34 2PY -0.02531 0.15424 0.10204 -0.06299 0.04479 35 2PZ -0.01056 0.23019 0.07946 0.09296 0.07941 36 3S -0.69952 0.09682 -2.26425 -0.03429 -0.17824 37 3PX -0.42139 -0.09009 0.12844 -0.23837 -0.05665 38 3PY 0.10570 -0.35193 -1.61253 0.26097 -0.35303 39 3PZ 0.65472 -0.37928 -1.17935 0.02906 -0.13634 40 4XX 0.05511 0.03038 0.06574 -0.09495 0.00079 41 4YY 0.01490 0.03872 -0.01317 0.00413 0.05301 42 4ZZ 0.04769 -0.03892 -0.05614 0.06787 -0.02826 43 4XY 0.00482 0.04598 0.03784 0.06897 0.03447 44 4XZ -0.09747 0.00816 0.02851 -0.02212 -0.02327 45 4YZ 0.02179 0.01034 -0.03338 0.02451 -0.07019 46 4 H 1S -0.00005 0.14562 0.00000 0.09507 -0.08820 47 2S 0.00014 -0.23203 0.00024 0.08177 -0.55359 48 5 H 1S -0.00008 0.09872 0.00003 0.20871 0.00218 49 2S 0.00001 -0.27749 0.00043 0.53711 -0.37909 50 6 O 1S 0.01097 0.00404 0.00322 0.00406 0.00960 51 2S -0.21368 0.13387 0.26006 -0.02772 0.20272 52 2PX 0.08262 0.13819 -0.24204 -0.17337 0.12475 53 2PY 0.31222 0.04465 -0.12120 0.28231 -0.23608 54 2PZ -0.23503 0.04119 -0.32232 -0.12909 -0.05210 55 3S 0.27811 -0.21657 -0.26772 0.14427 -0.58528 56 3PX -0.35602 -0.13224 0.57790 0.22594 -0.11896 57 3PY -0.54056 0.01233 0.34088 -0.45982 0.36180 58 3PZ 0.39064 0.02144 0.40862 0.32201 0.15922 59 4XX -0.10148 0.05190 0.01150 0.00681 0.13800 60 4YY 0.00625 -0.00948 0.06229 0.02024 -0.06399 61 4ZZ -0.09323 0.06535 0.15914 -0.07807 0.11538 62 4XY 0.02736 -0.03285 -0.01456 -0.04609 -0.01546 63 4XZ -0.03516 -0.03615 -0.11677 -0.02196 -0.01773 64 4YZ -0.01413 -0.00334 0.02754 -0.00977 0.00081 65 7 O 1S -0.01097 0.00403 -0.00322 0.00410 0.00959 66 2S 0.21366 0.13381 -0.26024 -0.02689 0.20255 67 2PX -0.08263 0.13836 0.24174 -0.17386 0.12490 68 2PY 0.31233 -0.04470 -0.12145 -0.28124 0.23587 69 2PZ 0.23498 0.04185 0.32219 -0.12897 -0.05209 70 3S -0.27809 -0.21639 0.26797 0.14077 -0.58455 71 3PX 0.35599 -0.13240 -0.57762 0.22589 -0.11904 72 3PY -0.54064 -0.01220 0.34138 0.45764 -0.36131 73 3PZ -0.39068 0.02043 -0.40847 0.32199 0.15919 74 4XX 0.10146 0.05199 -0.01156 0.00719 0.13795 75 4YY -0.00625 -0.00951 -0.06227 0.02043 -0.06404 76 4ZZ 0.09324 0.06522 -0.15927 -0.07779 0.11530 77 4XY 0.02733 0.03285 -0.01455 0.04606 0.01543 78 4XZ 0.03517 -0.03603 0.11679 -0.02184 -0.01775 79 4YZ -0.01413 0.00339 0.02755 0.00965 -0.00077 80 8 C 1S -0.00787 0.00178 -0.00035 0.00454 -0.00761 81 2S -0.10833 0.30145 0.00417 0.02738 -0.13627 82 2PX -0.05097 0.13022 0.00569 0.11870 0.08218 83 2PY 0.00869 0.01767 0.04177 0.05588 0.02270 84 2PZ 0.03580 -0.17456 0.06269 0.13848 0.18897 85 3S 0.60007 -1.23054 0.09667 -0.31044 0.71629 86 3PX 0.08928 0.17890 0.07189 -0.32875 -0.46197 87 3PY -0.07055 -0.11252 -0.38042 -0.27631 0.07563 88 3PZ -0.25890 0.08645 -0.09174 -0.17422 -0.23183 89 4XX 0.01781 0.03244 -0.00947 0.00167 -0.04859 90 4YY -0.00180 0.04878 0.00448 -0.00919 -0.02349 91 4ZZ -0.03101 -0.04374 0.01453 0.01672 0.05305 92 4XY 0.00476 0.02492 -0.00666 -0.01109 0.03030 93 4XZ 0.00644 -0.06076 0.00511 0.01922 -0.02576 94 4YZ 0.01709 -0.09320 0.00057 0.03596 0.06486 95 9 C 1S -0.00566 -0.00335 0.01649 0.00763 0.00640 96 2S -0.48279 -0.25473 0.05948 0.61667 0.39303 97 2PX 0.10995 0.03882 0.11528 -0.14504 -0.00037 98 2PY -0.04368 -0.00355 0.04988 0.02564 0.04826 99 2PZ -0.08624 0.12305 0.12829 0.13268 0.02118 100 3S 1.94370 0.18092 -0.89918 -2.10154 -1.59086 101 3PX -0.26998 0.33389 0.10040 0.46172 -0.15718 102 3PY 0.15802 -0.67631 0.28420 0.41958 0.55611 103 3PZ 1.00089 -0.89515 -0.71348 -1.01326 -0.01965 104 4XX 0.01348 -0.09724 0.04946 0.03093 0.08635 105 4YY -0.08149 0.08022 -0.01163 0.03459 -0.00407 106 4ZZ 0.02779 -0.01454 -0.01842 -0.01981 -0.03876 107 4XY 0.02216 -0.03287 0.01682 0.00433 -0.06996 108 4XZ 0.02107 0.03610 0.00025 -0.03623 -0.01523 109 4YZ 0.00765 0.04065 0.00557 -0.01060 -0.01084 110 10 C 1S -0.01227 -0.01782 -0.00086 -0.01790 -0.01863 111 2S -0.25435 -0.47031 -0.26316 -0.56963 -0.57986 112 2PX 0.10712 0.18199 0.03401 -0.01054 -0.01543 113 2PY 0.17257 -0.19604 0.00221 -0.03423 0.08291 114 2PZ -0.16668 0.01392 0.00184 0.08442 0.13568 115 3S 0.95188 1.63594 1.27389 2.13039 1.08637 116 3PX -0.47100 -0.43178 0.22215 0.13241 0.18731 117 3PY -1.85731 1.08556 0.14485 0.46802 -0.22614 118 3PZ 1.14341 0.22990 -0.57309 -0.76854 -0.74635 119 4XX 0.01233 0.01706 -0.00580 0.01722 0.06977 120 4YY 0.01804 -0.01091 -0.00347 -0.08726 -0.09324 121 4ZZ -0.06842 -0.06248 0.00059 0.00422 -0.03695 122 4XY 0.00531 0.08426 0.00265 -0.00966 -0.08935 123 4XZ 0.02148 0.00011 0.01907 0.01596 -0.02444 124 4YZ -0.00012 -0.00555 -0.00301 -0.06790 -0.03652 125 11 C 1S 0.01227 -0.01783 0.00088 -0.01790 -0.01864 126 2S 0.25445 -0.47043 0.26326 -0.56939 -0.58026 127 2PX -0.10718 0.18202 -0.03417 -0.01052 -0.01550 128 2PY 0.17261 0.19599 0.00209 0.03410 -0.08294 129 2PZ 0.16666 0.01382 -0.00185 0.08429 0.13580 130 3S -0.95213 1.63618 -1.27398 2.12933 1.08671 131 3PX 0.47068 -0.43250 -0.22161 0.13459 0.18693 132 3PY -1.85768 -1.08532 0.14586 -0.46695 0.22512 133 3PZ -1.14290 0.23132 0.57233 -0.77165 -0.74579 134 4XX -0.01232 0.01700 0.00577 0.01739 0.06982 135 4YY -0.01804 -0.01087 0.00341 -0.08719 -0.09327 136 4ZZ 0.06842 -0.06249 -0.00049 0.00406 -0.03704 137 4XY 0.00529 -0.08429 0.00273 0.00976 0.08924 138 4XZ -0.02148 0.00017 -0.01904 0.01576 -0.02441 139 4YZ -0.00006 0.00556 -0.00296 0.06775 0.03659 140 12 C 1S 0.00566 -0.00338 -0.01648 0.00763 0.00640 141 2S 0.48282 -0.25463 -0.05871 0.61425 0.39334 142 2PX -0.11005 0.03868 -0.11541 -0.14453 -0.00046 143 2PY -0.04359 0.00378 0.04990 -0.02642 -0.04838 144 2PZ 0.08622 0.12307 -0.12831 0.13252 0.02128 145 3S -1.94365 0.18166 0.89741 -2.09937 -1.59148 146 3PX 0.27038 0.33427 -0.10047 0.45928 -0.15671 147 3PY 0.15725 0.67579 0.28341 -0.41970 -0.55459 148 3PZ -1.00091 -0.89539 0.71346 -1.01314 -0.01950 149 4XX -0.01343 -0.09728 -0.04932 0.03126 0.08632 150 4YY 0.08147 0.08017 0.01156 0.03428 -0.00398 151 4ZZ -0.02781 -0.01448 0.01842 -0.02005 -0.03877 152 4XY 0.02218 0.03293 0.01678 -0.00418 0.06992 153 4XZ -0.02108 0.03605 -0.00034 -0.03592 -0.01525 154 4YZ 0.00760 -0.04071 0.00563 0.01074 0.01078 155 13 C 1S 0.00788 0.00179 0.00036 0.00440 -0.00759 156 2S 0.10836 0.30140 -0.00444 0.02574 -0.13604 157 2PX 0.05095 0.13025 -0.00576 0.11784 0.08237 158 2PY 0.00868 -0.01774 0.04172 -0.05587 -0.02264 159 2PZ -0.03566 -0.17459 -0.06247 0.13854 0.18892 160 3S -0.60016 -1.23068 -0.09567 -0.30420 0.71455 161 3PX -0.08940 0.17874 -0.07233 -0.32404 -0.46263 162 3PY -0.07029 0.11262 -0.38023 0.27645 -0.07640 163 3PZ 0.25858 0.08643 0.09192 -0.17376 -0.23205 164 4XX -0.01782 0.03246 0.00944 0.00123 -0.04853 165 4YY 0.00180 0.04887 -0.00453 -0.00926 -0.02355 166 4ZZ 0.03104 -0.04384 -0.01448 0.01697 0.05307 167 4XY 0.00474 -0.02495 -0.00659 0.01106 -0.03033 168 4XZ -0.00643 -0.06072 -0.00500 0.01923 -0.02576 169 4YZ 0.01708 0.09315 0.00042 -0.03592 -0.06478 170 14 H 1S 0.00981 -0.14398 -0.03334 0.06543 0.01671 171 2S -0.17909 0.22803 0.11818 0.28523 0.22142 172 15 H 1S -0.12930 0.35141 -0.02048 -0.06603 -0.18995 173 2S -0.19418 -0.08061 0.07482 0.23512 0.12573 174 16 H 1S 0.12924 0.35139 0.02011 -0.06633 -0.18952 175 2S 0.19410 -0.08075 -0.07463 0.23524 0.12634 176 17 H 1S 0.11779 -0.15204 -0.03944 0.04300 -0.02165 177 2S 0.05201 0.45552 0.05953 -0.12437 -0.38572 178 18 H 1S 0.04833 -0.31569 -0.05779 0.01551 0.12022 179 2S 0.16572 -0.57656 0.00102 -0.07493 0.11601 180 19 H 1S -0.04831 -0.31536 0.05818 0.01379 0.12066 181 2S -0.16537 -0.57622 -0.00060 -0.07613 0.11630 182 20 H 1S 0.13531 0.12882 -0.39402 0.13587 -0.11556 183 2S 0.41873 -0.44742 -0.30559 -0.03880 0.04114 184 21 H 1S -0.13545 0.12906 0.39408 0.13704 -0.11571 185 2S -0.41837 -0.44730 0.30590 -0.03891 0.04124 186 22 H 1S -0.00966 -0.14382 0.03355 0.06401 0.01687 187 2S 0.17912 0.22797 -0.11826 0.28299 0.22175 188 23 H 1S -0.11767 -0.15207 0.03961 0.04280 -0.02158 189 2S -0.05235 0.45543 -0.05991 -0.12290 -0.38583 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14813 1.19958 1.20301 1.25155 1 1 C 1S 0.00015 0.00524 -0.03747 -0.00017 0.03730 2 2S 0.00228 0.07865 -0.59529 -0.00270 0.59584 3 2PX 0.00046 0.04599 -0.08261 -0.00045 -0.02465 4 2PY 0.08544 -0.00014 -0.00032 0.05384 0.00003 5 2PZ 0.00006 -0.04790 0.14564 0.00086 -0.07815 6 3S -0.00414 -0.27833 1.69160 0.00840 -1.71829 7 3PX -0.00063 -0.17441 -0.16442 -0.00094 -0.00903 8 3PY -0.01229 0.00001 0.00182 -0.28606 0.00026 9 3PZ -0.00207 -0.44458 -0.52733 -0.00305 0.40290 10 4XX -0.00007 -0.12902 0.07273 0.00059 0.05296 11 4YY 0.00027 0.02228 -0.06304 -0.00038 -0.03795 12 4ZZ 0.00023 0.09972 -0.04333 -0.00027 0.04171 13 4XY 0.06626 -0.00010 0.00007 -0.01339 0.00003 14 4XZ -0.00032 -0.03821 -0.13895 -0.00092 -0.00388 15 4YZ 0.02381 -0.00004 -0.00001 -0.00205 0.00000 16 2 C 1S 0.00518 0.01879 0.00865 0.00229 0.01884 17 2S -0.36875 0.19011 0.42607 0.15557 0.48277 18 2PX -0.17546 0.01069 0.16547 0.06125 0.21606 19 2PY 0.20109 -0.00381 -0.02038 0.12789 0.09727 20 2PZ 0.08638 0.00383 -0.07568 0.13083 -0.01922 21 3S 1.25849 0.01368 -1.11945 0.59877 -0.80883 22 3PX 0.78771 -0.43589 0.21854 -0.25311 -0.69474 23 3PY -0.93692 0.09938 0.00512 -0.78131 -0.39656 24 3PZ -1.11232 0.10444 -0.26303 -0.28717 0.27134 25 4XX 0.04980 0.04583 0.02238 0.01382 0.10476 26 4YY -0.00071 0.00160 0.08775 0.00937 0.00858 27 4ZZ -0.06014 0.03074 -0.11441 0.01021 -0.03675 28 4XY -0.00070 0.06569 0.11769 0.02306 -0.03187 29 4XZ 0.03221 -0.00427 -0.05360 -0.05204 0.01884 30 4YZ 0.05460 0.11583 -0.00901 0.02833 -0.08209 31 3 C 1S -0.00518 0.01879 0.00867 -0.00219 0.01884 32 2S 0.36955 0.18833 0.42767 -0.15011 0.48289 33 2PX 0.17553 0.01003 0.16623 -0.05912 0.21614 34 2PY 0.20075 0.00306 0.01886 0.12789 -0.09732 35 2PZ -0.08595 0.00405 -0.07417 -0.13167 -0.01915 36 3S -1.25826 0.01983 -1.11109 -0.61295 -0.80826 37 3PX -0.79042 -0.43342 0.21498 0.25516 -0.69539 38 3PY -0.93568 -0.09522 0.00443 -0.78034 0.39711 39 3PZ 1.11290 0.10065 -0.26572 0.28431 0.27158 40 4XX -0.05005 0.04601 0.02255 -0.01349 0.10478 41 4YY 0.00070 0.00157 0.08785 -0.00835 0.00860 42 4ZZ 0.06057 0.03055 -0.11427 -0.01157 -0.03678 43 4XY -0.00077 -0.06568 -0.11795 0.02166 0.03184 44 4XZ -0.03239 -0.00409 -0.05418 0.05136 0.01880 45 4YZ 0.05426 -0.11604 0.00863 0.02858 0.08209 46 4 H 1S 0.00010 -0.07518 -0.30379 -0.00164 0.18734 47 2S 0.00037 0.00251 -0.38905 -0.00196 0.39052 48 5 H 1S 0.00086 0.20198 -0.14666 -0.00079 0.08947 49 2S 0.00127 -0.00341 -0.04584 0.00006 0.07184 50 6 O 1S 0.00896 0.01453 -0.01740 -0.00165 -0.00470 51 2S 0.11378 0.20117 -0.30286 -0.06184 0.07031 52 2PX -0.03370 -0.04139 -0.33806 -0.15712 0.16409 53 2PY -0.19367 -0.02534 -0.04971 -0.05766 0.05322 54 2PZ 0.02417 -0.47703 -0.02102 0.03001 -0.05155 55 3S -0.70732 -0.59178 0.72171 -0.02489 0.08749 56 3PX -0.18178 -0.04904 0.87939 0.27949 -0.39547 57 3PY 0.34085 -0.01276 0.07841 0.17337 -0.05112 58 3PZ 0.03853 0.90270 -0.09548 -0.13750 0.15844 59 4XX 0.07136 0.10910 -0.13980 -0.02873 -0.05585 60 4YY 0.02425 0.02532 -0.03891 -0.02726 0.05025 61 4ZZ 0.02271 0.04212 -0.07891 0.01818 0.02728 62 4XY 0.01205 -0.05398 0.00818 -0.02301 0.00481 63 4XZ 0.04915 -0.00486 0.04073 0.03559 -0.03438 64 4YZ 0.01614 -0.09900 -0.05327 0.03852 -0.03924 65 7 O 1S -0.00889 0.01456 -0.01742 0.00143 -0.00470 66 2S -0.11325 0.20159 -0.30360 0.05810 0.07037 67 2PX 0.03263 -0.04145 -0.33990 0.15306 0.16391 68 2PY -0.19510 0.02599 0.05034 -0.05754 -0.05330 69 2PZ -0.02659 -0.47677 -0.02055 -0.03020 -0.05151 70 3S 0.70606 -0.59411 0.72188 0.03429 0.08742 71 3PX 0.18276 -0.04974 0.88290 -0.26904 -0.39494 72 3PY 0.34344 0.01157 -0.08042 0.17324 0.05126 73 3PZ -0.03368 0.90255 -0.09742 0.13632 0.15820 74 4XX -0.07102 0.10936 -0.14012 0.02684 -0.05585 75 4YY -0.02392 0.02543 -0.03921 0.02698 0.05029 76 4ZZ -0.02305 0.04218 -0.07873 -0.01927 0.02728 77 4XY 0.01245 0.05390 -0.00791 -0.02312 -0.00479 78 4XZ -0.04926 -0.00472 0.04113 -0.03517 -0.03437 79 4YZ 0.01660 0.09892 0.05282 0.03920 0.03921 80 8 C 1S -0.03024 0.02187 -0.02568 -0.01302 -0.04968 81 2S -0.35148 0.37216 -0.41266 -0.15251 -1.01062 82 2PX -0.15267 0.12510 0.10179 -0.16791 0.18931 83 2PY 0.00322 0.04699 0.01566 -0.05172 0.10150 84 2PZ -0.02820 -0.01049 -0.02796 0.01961 -0.03565 85 3S 1.21611 -1.52813 0.94845 1.47114 2.07723 86 3PX 0.84447 0.02927 -0.08240 0.71337 -0.42307 87 3PY 0.28519 -0.37138 0.32810 -1.10778 0.20760 88 3PZ 0.19017 -0.30447 -0.09743 0.40867 0.15184 89 4XX -0.08615 0.00663 0.00613 -0.07632 -0.05019 90 4YY -0.01129 0.03126 -0.03861 0.01705 -0.08252 91 4ZZ 0.04041 0.02235 -0.03372 0.04566 -0.02767 92 4XY 0.01967 0.07483 0.03773 -0.05564 -0.01025 93 4XZ 0.00171 0.01772 -0.08428 -0.00439 0.03988 94 4YZ -0.01197 -0.01878 -0.10160 0.04583 0.05638 95 9 C 1S 0.00032 -0.03048 0.00088 -0.01806 -0.02271 96 2S -0.48279 -0.54881 0.17936 -0.14701 -0.44923 97 2PX 0.09332 -0.03434 -0.12404 0.06285 0.09821 98 2PY 0.23658 0.11069 0.13179 -0.37696 -0.02446 99 2PZ -0.07277 0.00489 -0.05155 0.04318 0.00605 100 3S 0.30984 2.11864 -0.59673 1.70439 0.84889 101 3PX -0.57695 0.31799 0.05954 -0.53593 -0.73305 102 3PY -0.44860 -0.55636 -0.58158 1.78447 0.18495 103 3PZ 0.24858 -0.07925 0.14865 -0.07605 0.55814 104 4XX 0.05149 -0.02255 -0.10537 0.06218 -0.02832 105 4YY -0.04494 -0.03265 0.08761 -0.13547 -0.00651 106 4ZZ -0.04522 -0.00935 0.01603 0.02804 -0.03846 107 4XY -0.04806 0.02057 -0.06527 0.00027 0.01033 108 4XZ 0.07619 0.04103 0.01873 -0.07250 -0.04153 109 4YZ -0.02985 -0.00376 0.00242 -0.06603 -0.02948 110 10 C 1S 0.00070 0.01026 -0.00805 0.01078 0.00994 111 2S 0.11847 0.37942 -0.00778 0.34097 0.07682 112 2PX -0.04045 -0.06497 -0.01465 0.12724 0.09255 113 2PY 0.04190 0.05397 -0.03207 -0.07583 -0.02303 114 2PZ 0.00649 0.00961 -0.02405 -0.15395 -0.07785 115 3S -0.76673 -1.14877 0.17930 0.04275 -0.64585 116 3PX 0.52587 -0.06487 -0.13778 -0.26869 -0.17551 117 3PY -0.21036 -0.16279 0.30532 -0.73381 -0.15650 118 3PZ -0.72537 0.39688 0.20097 0.98789 0.52264 119 4XX 0.04357 -0.01554 -0.00027 -0.03700 -0.03397 120 4YY 0.00492 0.04641 0.01620 0.01111 0.04275 121 4ZZ -0.02902 0.01724 -0.03828 0.06215 0.01583 122 4XY -0.02929 0.05025 0.01024 -0.01463 -0.14147 123 4XZ -0.05653 -0.00725 -0.07836 0.00877 -0.02789 124 4YZ 0.04875 0.05211 -0.00933 -0.03763 -0.00596 125 11 C 1S -0.00074 0.01029 -0.00790 -0.01088 0.00997 126 2S -0.11920 0.38050 -0.00319 -0.34127 0.07750 127 2PX 0.04009 -0.06527 -0.01314 -0.12722 0.09267 128 2PY 0.04170 -0.05416 0.03296 -0.07522 0.02306 129 2PZ -0.00606 0.00975 -0.02591 0.15358 -0.07799 130 3S 0.77053 -1.15407 0.17787 -0.03988 -0.64697 131 3PX -0.52553 -0.06214 -0.14118 0.26640 -0.17573 132 3PY -0.21087 0.16383 -0.29680 -0.73842 0.15644 133 3PZ 0.72365 0.39298 0.21332 -0.98463 0.52354 134 4XX -0.04355 -0.01538 -0.00071 0.03701 -0.03399 135 4YY -0.00507 0.04643 0.01635 -0.01094 0.04269 136 4ZZ 0.02910 0.01721 -0.03750 -0.06258 0.01598 137 4XY -0.02946 -0.05011 -0.01011 -0.01468 0.14149 138 4XZ 0.05660 -0.00750 -0.07824 -0.00973 -0.02788 139 4YZ 0.04880 -0.05237 0.00977 -0.03750 0.00600 140 12 C 1S -0.00041 -0.03048 0.00067 0.01805 -0.02271 141 2S 0.48318 -0.55096 0.17748 0.14886 -0.44903 142 2PX -0.09407 -0.03406 -0.12332 -0.06443 0.09825 143 2PY 0.23602 -0.11176 -0.12721 -0.37847 0.02486 144 2PZ 0.07319 0.00456 -0.05096 -0.04357 0.00615 145 3S -0.30986 2.12016 -0.57541 -1.71119 0.84993 146 3PX 0.58036 0.31595 0.05348 0.53682 -0.73340 147 3PY -0.44831 0.55826 0.56032 1.79120 -0.18624 148 3PZ -0.25278 -0.07806 0.14761 0.07693 0.55760 149 4XX -0.05145 -0.02238 -0.10462 -0.06349 -0.02822 150 4YY 0.04495 -0.03281 0.08598 0.13649 -0.00656 151 4ZZ 0.04511 -0.00953 0.01638 -0.02783 -0.03850 152 4XY -0.04819 -0.02041 0.06527 0.00115 -0.01039 153 4XZ -0.07618 0.04137 0.01782 0.07268 -0.04167 154 4YZ -0.02978 0.00388 -0.00166 -0.06612 0.02957 155 13 C 1S 0.03037 0.02174 -0.02583 0.01267 -0.04969 156 2S 0.35360 0.37067 -0.41438 0.14672 -1.01066 157 2PX 0.15366 0.12450 0.09980 0.16925 0.18906 158 2PY 0.00275 -0.04705 -0.01507 -0.05203 -0.10146 159 2PZ 0.02883 -0.01049 -0.02769 -0.01999 -0.03560 160 3S -1.22470 -1.52294 0.96560 -1.45831 2.07831 161 3PX -0.84581 0.03235 -0.07404 -0.71460 -0.42215 162 3PY 0.28813 0.37006 -0.31473 -1.11178 -0.20633 163 3PZ -0.19253 -0.30448 -0.09260 -0.40904 0.15248 164 4XX 0.08620 0.00630 0.00525 0.07632 -0.05031 165 4YY 0.01140 0.03125 -0.03829 -0.01753 -0.08255 166 4ZZ -0.04020 0.02244 -0.03331 -0.04611 -0.02753 167 4XY 0.01938 -0.07492 -0.03713 -0.05612 0.01034 168 4XZ -0.00156 0.01779 -0.08427 0.00346 0.03986 169 4YZ -0.01209 0.01882 0.10105 0.04699 -0.05642 170 14 H 1S -0.29751 0.06945 -0.17797 -0.11584 -0.17668 171 2S -0.48236 0.29339 -0.06788 -0.24794 -0.14647 172 15 H 1S 0.02287 -0.10284 0.11823 -0.54170 -0.11319 173 2S 0.16348 0.03446 0.28392 -0.85089 -0.30877 174 16 H 1S -0.02358 -0.10274 0.11174 0.54309 -0.11366 175 2S -0.16225 0.03518 0.27357 0.85403 -0.30954 176 17 H 1S 0.00771 0.05961 -0.11749 -0.17012 -0.16676 177 2S 0.29455 0.15953 -0.32586 -0.09229 -0.35601 178 18 H 1S -0.37012 -0.06949 -0.13144 0.06497 -0.01884 179 2S -0.32742 0.13799 -0.18763 0.21498 -0.26606 180 19 H 1S 0.36994 -0.07134 -0.13060 -0.06667 -0.01871 181 2S 0.32794 0.13594 -0.18516 -0.21784 -0.26584 182 20 H 1S 0.34251 0.03279 -0.18039 0.03771 0.08917 183 2S 0.10145 0.12949 0.29977 -0.13421 0.52861 184 21 H 1S -0.34166 0.03398 -0.17995 -0.03967 0.08911 185 2S -0.10133 0.12973 0.29798 0.13816 0.52828 186 22 H 1S 0.29820 0.06837 -0.17929 0.11353 -0.17676 187 2S 0.48505 0.29148 -0.07073 0.24692 -0.14679 188 23 H 1S -0.00724 0.05981 -0.11948 0.16860 -0.16705 189 2S -0.29424 0.16090 -0.32701 0.08820 -0.35612 116 117 118 119 120 V V V V V Eigenvalues -- 1.28987 1.31425 1.32931 1.39990 1.41502 1 1 C 1S -0.00001 0.00001 -0.02259 -0.01892 -0.00002 2 2S -0.00016 0.00035 -0.45040 -0.21002 -0.00024 3 2PX 0.00011 -0.00013 0.11672 0.01183 0.00003 4 2PY 0.06332 0.20274 0.00017 0.00004 -0.01387 5 2PZ 0.00003 -0.00006 0.00368 0.00149 0.00002 6 3S 0.00076 -0.00154 1.47601 0.84722 0.00105 7 3PX -0.00007 0.00026 -0.16317 0.00657 -0.00007 8 3PY 0.55491 1.21954 0.00090 0.00046 -0.18448 9 3PZ -0.00037 0.00065 -0.36988 -0.17774 -0.00037 10 4XX -0.00007 0.00020 -0.23596 0.00802 -0.00002 11 4YY 0.00007 -0.00014 0.17146 -0.04017 -0.00005 12 4ZZ 0.00001 -0.00004 0.03122 0.03365 0.00007 13 4XY 0.03138 0.13723 0.00014 0.00002 -0.02971 14 4XZ -0.00005 -0.00003 0.13740 -0.10835 -0.00014 15 4YZ -0.13819 -0.15945 -0.00006 -0.00012 0.02532 16 2 C 1S -0.02563 -0.00952 -0.00969 -0.00083 0.01109 17 2S -0.35235 0.21831 -0.22728 -0.05573 0.42999 18 2PX 0.03961 0.04214 -0.06773 -0.08562 0.15563 19 2PY -0.01670 -0.00702 -0.03185 -0.04348 0.06689 20 2PZ -0.11187 0.13214 -0.10993 0.07881 0.05165 21 3S 1.89633 -0.80955 0.30211 0.12226 -1.16936 22 3PX -0.59033 0.81648 -0.07441 0.22890 -0.18373 23 3PY -1.30785 -0.56159 0.00396 0.15177 0.37525 24 3PZ 0.67716 -1.35854 0.26491 -0.21965 -0.27911 25 4XX -0.12562 -0.07866 -0.15451 0.20375 -0.06889 26 4YY 0.01033 0.00526 0.00755 0.02284 -0.01299 27 4ZZ 0.09119 0.00596 0.08748 -0.24580 0.08001 28 4XY 0.02499 0.01125 -0.24780 -0.05587 -0.02253 29 4XZ 0.04614 0.02104 0.11903 0.01133 -0.06143 30 4YZ 0.00485 0.00075 -0.02416 -0.07457 -0.00730 31 3 C 1S 0.02563 0.00952 -0.00970 -0.00080 -0.01111 32 2S 0.35231 -0.21823 -0.22775 -0.05451 -0.43063 33 2PX -0.03970 -0.04207 -0.06768 -0.08517 -0.15605 34 2PY -0.01669 -0.00709 0.03191 0.04327 0.06698 35 2PZ 0.11175 -0.13199 -0.11023 0.07892 -0.05158 36 3S -1.89620 0.80934 0.30390 0.11904 1.17042 37 3PX 0.59021 -0.81621 -0.07607 0.22838 0.18451 38 3PY -1.30785 -0.56143 -0.00472 -0.15273 0.37486 39 3PZ -0.67660 1.35809 0.26766 -0.22014 0.27878 40 4XX 0.12557 0.07882 -0.15455 0.20354 0.06945 41 4YY -0.01033 -0.00531 0.00758 0.02283 0.01298 42 4ZZ -0.09114 -0.00601 0.08756 -0.24557 -0.08063 43 4XY 0.02494 0.01088 0.24784 0.05596 -0.02223 44 4XZ -0.04605 -0.02118 0.11895 0.01121 0.06157 45 4YZ 0.00470 0.00069 0.02423 0.07457 -0.00709 46 4 H 1S -0.00008 0.00018 -0.15770 -0.12213 -0.00018 47 2S -0.00023 0.00050 -0.42775 -0.09806 -0.00017 48 5 H 1S 0.00002 -0.00002 -0.00055 -0.07522 -0.00007 49 2S -0.00003 0.00004 -0.13058 -0.10674 -0.00008 50 6 O 1S -0.01583 -0.00318 0.02311 0.00414 0.00569 51 2S -0.08160 -0.05112 0.16086 0.03002 0.03176 52 2PX 0.29804 0.40069 -0.13348 -0.09172 -0.05719 53 2PY -0.01124 -0.20432 -0.03491 -0.00215 0.00024 54 2PZ 0.07417 -0.22239 -0.06915 -0.01146 0.00964 55 3S 0.80581 -0.25197 -0.83269 -0.12497 -0.28100 56 3PX -0.54211 -1.41980 0.30710 0.27714 0.10565 57 3PY 0.26451 0.56977 -0.09491 -0.04487 -0.07841 58 3PZ -0.05128 0.70251 0.10875 0.09011 -0.02506 59 4XX -0.09891 -0.02079 0.20364 -0.15958 -0.04846 60 4YY -0.03541 -0.10543 -0.14829 0.01968 0.02443 61 4ZZ 0.03109 0.08078 0.14078 0.16720 0.06229 62 4XY 0.07206 0.05403 -0.10626 -0.07779 -0.06259 63 4XZ -0.09996 0.01084 0.03861 -0.05986 0.01872 64 4YZ 0.03442 0.00590 0.09227 -0.11392 -0.03468 65 7 O 1S 0.01587 0.00313 0.02311 0.00416 -0.00567 66 2S 0.08192 0.05066 0.16110 0.03028 -0.03168 67 2PX -0.29825 -0.40038 -0.13394 -0.09198 0.05690 68 2PY -0.01135 -0.20438 0.03452 0.00213 0.00027 69 2PZ -0.07448 0.22275 -0.06877 -0.01143 -0.00971 70 3S -0.80707 0.25401 -0.83221 -0.12617 0.28047 71 3PX 0.54254 1.41899 0.30911 0.27776 -0.10496 72 3PY 0.26499 0.56942 0.09591 0.04520 -0.07830 73 3PZ 0.05181 -0.70329 0.10761 0.09004 0.02544 74 4XX 0.09915 0.02048 0.20365 -0.15965 0.04802 75 4YY 0.03547 0.10558 -0.14805 0.01983 -0.02442 76 4ZZ -0.03107 -0.08106 0.14071 0.16738 -0.06175 77 4XY 0.07217 0.05383 0.10630 0.07803 -0.06235 78 4XZ 0.09993 -0.01087 0.03845 -0.05974 -0.01886 79 4YZ 0.03448 0.00590 -0.09224 0.11410 -0.03438 80 8 C 1S 0.00223 -0.01044 -0.02373 0.01804 -0.01160 81 2S 0.15563 -0.22392 -0.47590 0.19971 -0.13306 82 2PX 0.01312 -0.05953 0.04665 -0.11364 0.05473 83 2PY 0.01827 0.01175 0.04043 -0.04615 0.00466 84 2PZ 0.13731 -0.03587 -0.06045 -0.09436 0.16664 85 3S 0.07856 0.78808 0.98615 -0.80289 1.66326 86 3PX -0.33811 0.60577 -0.12009 0.40459 -1.03444 87 3PY -0.33811 -0.56032 0.15432 -0.11239 -0.09512 88 3PZ -0.32008 0.25725 0.20600 0.07735 -0.34425 89 4XX 0.05237 -0.05332 0.02871 -0.14514 0.08947 90 4YY 0.01896 -0.00321 -0.02692 0.03323 -0.00982 91 4ZZ -0.04468 0.04373 -0.05752 0.12904 -0.07421 92 4XY -0.03376 -0.02301 -0.08171 0.06337 -0.02811 93 4XZ 0.02045 -0.01886 0.06605 0.05485 -0.08534 94 4YZ 0.01575 -0.00526 0.02219 0.16992 -0.04744 95 9 C 1S -0.00270 -0.00524 0.01336 0.00486 -0.00685 96 2S -0.03640 0.26595 0.15229 0.06313 0.12628 97 2PX -0.00657 -0.11121 -0.03436 -0.01703 -0.01390 98 2PY -0.04664 -0.05494 -0.02076 0.03427 -0.07730 99 2PZ -0.03061 0.07833 -0.00727 0.02855 -0.19209 100 3S -0.03310 -0.98364 -0.49618 -0.11199 -2.03510 101 3PX -0.15706 0.18309 -0.03429 0.40271 -0.52189 102 3PY 0.85812 0.42809 -0.16324 -0.50661 1.92285 103 3PZ 0.01965 -0.94164 0.21921 -0.51287 0.41888 104 4XX -0.02103 0.00192 -0.06974 0.17003 -0.03955 105 4YY -0.03078 -0.01257 0.03474 0.02009 -0.10287 106 4ZZ 0.03158 -0.01542 0.02084 -0.18123 0.09031 107 4XY 0.07043 -0.04569 0.09526 0.10160 -0.21582 108 4XZ -0.01316 -0.04316 -0.06411 -0.12018 0.06564 109 4YZ -0.02553 -0.02113 -0.02066 -0.05710 0.04071 110 10 C 1S 0.03117 -0.02928 0.00906 -0.00345 -0.04953 111 2S 0.67372 -0.56240 0.32263 0.03965 -0.90280 112 2PX -0.18854 0.05181 -0.03605 0.05453 -0.12227 113 2PY -0.03647 -0.05306 -0.07040 -0.06908 -0.02610 114 2PZ 0.04524 0.00427 -0.09307 0.00728 0.07047 115 3S -1.59927 2.60200 -0.33402 0.49792 5.14314 116 3PX 1.06330 -0.21202 -0.00301 -0.17091 1.04310 117 3PY -0.11290 0.12617 0.20164 0.54189 -2.77027 118 3PZ -1.10777 -0.28663 0.31273 0.09578 -2.23226 119 4XX -0.05971 -0.00879 -0.14609 -0.06661 0.11349 120 4YY 0.01030 -0.01275 0.05374 -0.02260 0.01066 121 4ZZ 0.11231 -0.03872 0.07468 0.10917 -0.15304 122 4XY 0.00797 -0.00979 0.00622 -0.10949 -0.02357 123 4XZ -0.04921 0.01277 0.05168 0.19444 -0.16004 124 4YZ 0.04926 -0.04457 -0.02247 -0.00890 -0.02016 125 11 C 1S -0.03113 0.02925 0.00909 -0.00360 0.04952 126 2S -0.67291 0.56175 0.32333 0.03681 0.90313 127 2PX 0.18841 -0.05180 -0.03630 0.05420 0.12244 128 2PY -0.03650 -0.05320 0.07032 0.06913 -0.02583 129 2PZ -0.04535 -0.00410 -0.09302 0.00747 -0.07059 130 3S 1.59728 -2.60127 -0.33641 0.51408 -5.14111 131 3PX -1.06331 0.21205 -0.00183 -0.16776 -1.04461 132 3PY -0.11195 0.12671 -0.20099 -0.53277 -2.77131 133 3PZ 1.10861 0.28587 0.31138 0.08906 2.23394 134 4XX 0.05956 0.00906 -0.14614 -0.06626 -0.11370 135 4YY -0.01014 0.01260 0.05377 -0.02261 -0.01073 136 4ZZ -0.11228 0.03860 0.07477 0.10874 0.15336 137 4XY 0.00792 -0.00972 -0.00618 0.10967 -0.02330 138 4XZ 0.04923 -0.01289 0.05165 0.19393 0.16059 139 4YZ 0.04917 -0.04455 0.02237 0.00897 -0.02004 140 12 C 1S 0.00269 0.00524 0.01338 0.00484 0.00689 141 2S 0.03619 -0.26599 0.15243 0.06338 -0.12581 142 2PX 0.00653 0.11128 -0.03428 -0.01702 0.01376 143 2PY -0.04663 -0.05505 0.02066 -0.03400 -0.07731 144 2PZ 0.03057 -0.07831 -0.00751 0.02796 0.19216 145 3S 0.03437 0.98361 -0.49688 -0.11789 2.03416 146 3PX 0.15700 -0.18302 -0.03403 0.40121 0.52403 147 3PY 0.85855 0.42821 0.16341 0.50013 1.92455 148 3PZ -0.01933 0.94131 0.22032 -0.51158 -0.42170 149 4XX 0.02099 -0.00181 -0.06984 0.16993 0.04012 150 4YY 0.03070 0.01250 0.03489 0.01985 0.10301 151 4ZZ -0.03151 0.01544 0.02086 -0.18103 -0.09096 152 4XY 0.07039 -0.04549 -0.09539 -0.10109 -0.21604 153 4XZ 0.01313 0.04328 -0.06404 -0.11990 -0.06584 154 4YZ -0.02552 -0.02119 0.02057 0.05687 0.04091 155 13 C 1S -0.00225 0.01047 -0.02367 0.01800 0.01167 156 2S -0.15599 0.22476 -0.47493 0.19935 0.13392 157 2PX -0.01307 0.05942 0.04683 -0.11344 -0.05514 158 2PY 0.01818 0.01182 -0.04050 0.04609 0.00478 159 2PZ -0.13740 0.03604 -0.06021 -0.09383 -0.16694 160 3S -0.07787 -0.78948 0.98315 -0.79779 -1.66633 161 3PX 0.33809 -0.60578 -0.12199 0.40124 1.03597 162 3PY -0.33815 -0.56018 -0.15535 0.11278 -0.09476 163 3PZ 0.32038 -0.25735 0.20513 0.07603 0.34456 164 4XX -0.05237 0.05328 0.02895 -0.14486 -0.09006 165 4YY -0.01897 0.00324 -0.02694 0.03307 0.00991 166 4ZZ 0.04464 -0.04361 -0.05761 0.12895 0.07479 167 4XY -0.03374 -0.02312 0.08171 -0.06322 -0.02837 168 4XZ -0.02038 0.01876 0.06602 0.05459 0.08551 169 4YZ 0.01577 -0.00529 -0.02220 -0.16975 -0.04805 170 14 H 1S 0.08362 -0.14732 -0.10368 0.09515 0.10465 171 2S 0.22068 -0.20825 -0.16699 -0.15232 0.24690 172 15 H 1S -0.23833 -0.03836 0.16162 0.15288 -0.25606 173 2S -0.29054 0.01373 0.04415 0.21610 -0.48479 174 16 H 1S 0.23838 0.03812 0.16166 0.15203 0.25677 175 2S 0.29058 -0.01362 0.04424 0.21446 0.48569 176 17 H 1S 0.02895 -0.07097 -0.08853 0.10169 0.19952 177 2S 0.03006 0.04826 -0.03621 0.18907 0.32937 178 18 H 1S -0.44682 0.19665 -0.04992 -0.14818 -0.38591 179 2S -0.73828 0.30959 -0.06896 -0.15361 -0.72842 180 19 H 1S 0.44682 -0.19652 -0.05051 -0.14944 0.38538 181 2S 0.73834 -0.30942 -0.07005 -0.15594 0.72769 182 20 H 1S -0.19086 0.11353 0.10691 -0.01360 0.02693 183 2S -0.28812 0.20240 0.01942 -0.17481 0.02136 184 21 H 1S 0.19092 -0.11372 0.10654 -0.01356 -0.02696 185 2S 0.28834 -0.20259 0.01909 -0.17483 -0.02187 186 22 H 1S -0.08373 0.14750 -0.10313 0.09552 -0.10437 187 2S -0.22088 0.20859 -0.16613 -0.15145 -0.24742 188 23 H 1S -0.02901 0.07113 -0.08846 0.10235 -0.19914 189 2S -0.03009 -0.04827 -0.03629 0.19009 -0.32873 121 122 123 124 125 V V V V V Eigenvalues -- 1.44135 1.46292 1.48670 1.53312 1.56399 1 1 C 1S -0.01054 -0.02738 0.00002 -0.02244 0.00002 2 2S -0.19088 -0.35433 0.00022 -0.27265 0.00025 3 2PX -0.00544 0.03576 -0.00002 0.02005 -0.00001 4 2PY -0.00004 -0.00004 -0.11160 0.00006 0.10501 5 2PZ -0.03039 -0.03276 -0.00002 -0.03919 -0.00004 6 3S 0.72505 1.57301 -0.00079 1.25977 -0.00110 7 3PX 0.29747 0.24138 -0.00010 0.27711 -0.00022 8 3PY -0.00017 -0.00016 -0.38356 0.00014 0.20261 9 3PZ 0.30837 0.08582 -0.00001 0.16471 0.00015 10 4XX 0.03045 -0.01192 -0.00004 0.00903 -0.00002 11 4YY 0.05473 0.04021 0.00002 0.01866 0.00001 12 4ZZ -0.08913 -0.02025 0.00001 -0.01478 0.00003 13 4XY -0.00001 -0.00009 -0.23494 -0.00010 -0.06811 14 4XZ 0.06501 -0.01300 0.00002 -0.01876 0.00006 15 4YZ 0.00004 -0.00015 -0.45717 -0.00029 -0.21619 16 2 C 1S 0.00940 0.01922 0.00281 0.01315 0.01255 17 2S 0.16093 0.27591 0.12834 0.33357 -0.03123 18 2PX 0.10346 0.06928 0.01698 0.10643 -0.04727 19 2PY -0.01872 -0.00374 0.04248 0.03989 -0.00233 20 2PZ 0.07022 0.06898 0.05209 0.06964 0.04360 21 3S -0.41515 -0.81553 -1.21143 -0.77810 0.89441 22 3PX -0.04843 0.02175 0.33573 -0.08073 -1.05650 23 3PY -0.07538 -0.27818 0.99102 -0.31430 0.25676 24 3PZ -0.12792 -0.24047 -0.70382 -0.15173 0.30023 25 4XX -0.18104 0.01185 0.06944 0.01362 -0.00211 26 4YY 0.04363 0.05872 -0.01661 0.05103 -0.00550 27 4ZZ 0.12277 -0.08193 -0.08176 -0.09622 0.08958 28 4XY 0.25752 0.01920 0.04610 0.00798 0.00918 29 4XZ -0.09082 0.02213 -0.01319 -0.01929 -0.01449 30 4YZ 0.20765 -0.03245 0.03881 -0.04748 0.03641 31 3 C 1S 0.00941 0.01921 -0.00282 0.01313 -0.01258 32 2S 0.16103 0.27562 -0.12859 0.33352 0.03064 33 2PX 0.10348 0.06917 -0.01703 0.10647 0.04711 34 2PY 0.01873 0.00381 0.04249 -0.03988 -0.00226 35 2PZ 0.07022 0.06897 -0.05216 0.06954 -0.04369 36 3S -0.41559 -0.81454 1.21210 -0.77899 -0.89307 37 3PX -0.04835 0.02203 -0.33586 -0.07927 1.05662 38 3PY 0.07542 0.27883 0.99082 0.31502 0.25636 39 3PZ -0.12811 -0.24026 0.70381 -0.15178 -0.29973 40 4XX -0.18096 0.01192 -0.06956 0.01364 0.00215 41 4YY 0.04357 0.05875 0.01656 0.05105 0.00536 42 4ZZ 0.12276 -0.08202 0.08196 -0.09635 -0.08941 43 4XY -0.25755 -0.01919 0.04609 -0.00796 0.00908 44 4XZ -0.09081 0.02220 0.01313 -0.01921 0.01461 45 4YZ -0.20766 0.03246 0.03876 0.04754 0.03613 46 4 H 1S 0.02371 -0.11269 0.00006 -0.07457 0.00006 47 2S 0.02660 -0.10839 0.00008 -0.02882 0.00013 48 5 H 1S -0.08127 -0.15992 0.00013 -0.15854 0.00011 49 2S -0.17407 -0.25734 0.00011 -0.22672 0.00006 50 6 O 1S -0.00034 0.00211 0.02350 0.00643 -0.05015 51 2S 0.02727 0.05470 0.35264 0.11924 -0.92054 52 2PX 0.00315 -0.07261 -0.02437 -0.02802 -0.09147 53 2PY 0.02790 0.06625 0.11389 0.04307 -0.14989 54 2PZ 0.10087 0.06322 0.09458 0.06290 0.11099 55 3S -0.09112 -0.14654 -1.13770 -0.31010 2.50763 56 3PX 0.10285 0.45887 0.01262 0.28622 0.39427 57 3PY -0.13834 -0.28405 -0.45186 -0.26298 0.50042 58 3PZ -0.37420 -0.27377 -0.29384 -0.23748 -0.52232 59 4XX 0.16966 -0.02417 0.02153 -0.02820 -0.35068 60 4YY 0.02404 -0.00743 0.17685 0.02902 -0.34543 61 4ZZ -0.18454 0.07044 0.08310 0.08712 0.02100 62 4XY 0.06177 -0.05503 0.10288 -0.04243 0.03639 63 4XZ 0.04297 -0.02512 -0.15594 -0.04478 0.13218 64 4YZ 0.10327 -0.01745 0.29781 -0.03462 0.18521 65 7 O 1S -0.00034 0.00210 -0.02351 0.00650 0.05015 66 2S 0.02723 0.05464 -0.35273 0.12051 0.92038 67 2PX 0.00323 -0.07257 0.02444 -0.02792 0.09147 68 2PY -0.02788 -0.06622 0.11395 -0.04329 -0.14986 69 2PZ 0.10088 0.06312 -0.09465 0.06268 -0.11104 70 3S -0.09101 -0.14620 1.13799 -0.31344 -2.50722 71 3PX 0.10248 0.45871 -0.01303 0.28576 -0.39469 72 3PY 0.13822 0.28383 -0.45215 0.26364 0.50010 73 3PZ -0.37414 -0.27348 0.29404 -0.23656 0.52257 74 4XX 0.16970 -0.02403 -0.02141 -0.02765 0.35076 75 4YY 0.02398 -0.00749 -0.17691 0.02952 0.34534 76 4ZZ -0.18455 0.07031 -0.08325 0.08703 -0.02111 77 4XY -0.06181 0.05504 0.10280 0.04254 0.03635 78 4XZ 0.04291 -0.02504 0.15601 -0.04491 -0.13208 79 4YZ -0.10335 0.01758 0.29772 0.03502 0.18513 80 8 C 1S 0.00353 0.03312 -0.01581 -0.01336 0.03628 81 2S -0.11453 0.38828 -0.20470 -0.17962 0.45707 82 2PX 0.07357 0.02900 -0.01034 -0.04519 0.07826 83 2PY 0.04551 -0.03213 -0.00607 0.05151 0.04415 84 2PZ -0.06997 0.03230 -0.05653 0.09622 0.00773 85 3S -0.30202 -1.21678 0.52354 0.88431 -2.30901 86 3PX 0.07039 0.05322 0.12647 -0.23126 -0.02678 87 3PY -0.16063 -0.32888 0.15358 0.14725 0.25831 88 3PZ 0.04666 -0.26532 0.23792 0.04782 -0.35571 89 4XX -0.05377 0.20163 -0.01912 -0.00379 0.06821 90 4YY 0.00686 0.03578 -0.01417 0.05407 -0.00593 91 4ZZ 0.05459 -0.19893 0.00892 -0.05611 -0.03924 92 4XY 0.08452 -0.17048 0.01882 -0.15770 0.02878 93 4XZ 0.03518 -0.03506 -0.02786 0.13549 0.05143 94 4YZ 0.06323 -0.19545 -0.03710 0.05818 -0.03357 95 9 C 1S -0.01084 -0.04230 -0.00028 -0.01460 -0.02192 96 2S -0.09117 -0.48582 0.14100 -0.06218 -0.41635 97 2PX 0.03354 0.06885 -0.13452 0.03961 0.07287 98 2PY 0.08527 -0.04530 0.02375 -0.03541 0.06151 99 2PZ 0.06344 0.06727 -0.02477 0.01698 0.04943 100 3S 0.16556 1.73882 0.21924 0.14518 1.51265 101 3PX 0.13898 0.09140 0.04140 -0.67274 0.29156 102 3PY -0.35080 0.33739 -0.46007 0.53947 -0.83690 103 3PZ -0.42328 -0.09701 0.35682 0.51712 -0.25094 104 4XX 0.04838 -0.13974 -0.10981 -0.02555 0.00808 105 4YY 0.08145 0.01959 0.02658 -0.00029 0.01450 106 4ZZ -0.13998 0.07083 0.06686 0.01357 0.00654 107 4XY 0.13866 0.18322 -0.12846 0.03929 0.08351 108 4XZ -0.10028 -0.10594 0.06134 0.05464 0.08745 109 4YZ -0.01120 0.16327 -0.02033 -0.03376 0.07278 110 10 C 1S -0.00269 0.00161 0.00069 0.00375 0.00232 111 2S -0.00613 -0.17471 0.16607 -0.13248 -0.11551 112 2PX 0.07805 -0.07067 -0.03920 0.04439 0.05889 113 2PY -0.04385 0.08801 -0.00480 0.07033 0.02243 114 2PZ 0.03120 0.13652 -0.06165 0.19839 0.01838 115 3S 0.38443 -0.40441 -0.86934 -0.51780 -0.51802 116 3PX -0.17678 0.07257 -0.38818 0.20552 -0.36384 117 3PY 0.41624 -0.51637 0.28269 -0.59076 0.27751 118 3PZ 0.14961 -0.20501 0.86946 -0.26949 0.38916 119 4XX -0.14181 -0.03438 0.01588 -0.08978 0.08225 120 4YY 0.01132 0.00717 0.00378 -0.06490 0.00016 121 4ZZ 0.14450 0.02616 -0.04319 0.18447 -0.05845 122 4XY -0.04864 -0.24086 0.02019 0.40959 0.02181 123 4XZ 0.18526 0.06311 -0.10548 0.04753 0.03137 124 4YZ 0.05623 -0.00893 -0.02376 0.26770 0.00999 125 11 C 1S -0.00268 0.00164 -0.00070 0.00376 -0.00232 126 2S -0.00582 -0.17439 -0.16590 -0.13224 0.11565 127 2PX 0.07804 -0.07061 0.03917 0.04429 -0.05893 128 2PY 0.04384 -0.08798 -0.00474 -0.07023 0.02257 129 2PZ 0.03116 0.13659 0.06147 0.19844 -0.01870 130 3S 0.38294 -0.40641 0.86972 -0.51718 0.51924 131 3PX -0.17690 0.07256 0.38823 0.20667 0.36368 132 3PY -0.41638 0.51497 0.28176 0.59076 0.27618 133 3PZ 0.15028 -0.20487 -0.86934 -0.27111 -0.38905 134 4XX -0.14183 -0.03438 -0.01587 -0.09015 -0.08192 135 4YY 0.01126 0.00704 -0.00376 -0.06489 -0.00014 136 4ZZ 0.14459 0.02632 0.04312 0.18483 0.05806 137 4XY 0.04877 0.24091 0.02030 -0.40951 0.02238 138 4XZ 0.18519 0.06320 0.10536 0.04768 -0.03154 139 4YZ -0.05622 0.00887 -0.02366 -0.26764 0.01053 140 12 C 1S -0.01085 -0.04229 0.00030 -0.01456 0.02196 141 2S -0.09126 -0.48588 -0.14079 -0.06165 0.41673 142 2PX 0.03350 0.06897 0.13451 0.03962 -0.07299 143 2PY -0.08526 0.04523 0.02367 0.03548 0.06144 144 2PZ 0.06346 0.06737 0.02472 0.01689 -0.04950 145 3S 0.16624 1.73914 -0.22021 0.14265 -1.51367 146 3PX 0.13891 0.09136 -0.04136 -0.67340 -0.29057 147 3PY 0.35088 -0.33663 -0.45990 -0.54042 -0.83582 148 3PZ -0.42313 -0.09724 -0.35672 0.51728 0.25029 149 4XX 0.04833 -0.13969 0.10983 -0.02547 -0.00794 150 4YY 0.08153 0.01965 -0.02654 -0.00026 -0.01453 151 4ZZ -0.14002 0.07077 -0.06690 0.01346 -0.00662 152 4XY -0.13869 -0.18346 -0.12834 -0.03928 0.08353 153 4XZ -0.10019 -0.10602 -0.06122 0.05449 -0.08749 154 4YZ 0.01110 -0.16323 -0.02026 0.03383 0.07280 155 13 C 1S 0.00352 0.03313 0.01579 -0.01339 -0.03626 156 2S -0.11463 0.38848 0.20444 -0.18005 -0.45668 157 2PX 0.07353 0.02897 0.01041 -0.04536 -0.07827 158 2PY -0.04554 0.03214 -0.00607 -0.05138 0.04426 159 2PZ -0.07000 0.03221 0.05649 0.09624 -0.00787 160 3S -0.30177 -1.21792 -0.52301 0.88691 2.30756 161 3PX 0.07056 0.05366 -0.12651 -0.23112 0.02729 162 3PY 0.16053 0.32856 0.15336 -0.14689 0.25865 163 3PZ 0.04674 -0.26525 -0.23790 0.04838 0.35546 164 4XX -0.05383 0.20161 0.01901 -0.00388 -0.06822 165 4YY 0.00682 0.03594 0.01408 0.05400 0.00584 166 4ZZ 0.05467 -0.19905 -0.00875 -0.05597 0.03935 167 4XY -0.08450 0.17040 0.01862 0.15782 0.02857 168 4XZ 0.03520 -0.03504 0.02777 0.13535 -0.05162 169 4YZ -0.06321 0.19528 -0.03716 -0.05834 -0.03348 170 14 H 1S -0.02709 0.16911 -0.10085 -0.00142 0.13361 171 2S 0.02050 0.16214 -0.18097 -0.01073 0.27933 172 15 H 1S -0.02431 -0.24038 0.04454 -0.18968 0.06572 173 2S 0.15780 -0.32324 0.17326 -0.22252 0.12653 174 16 H 1S -0.02433 -0.24022 -0.04439 -0.18976 -0.06534 175 2S 0.15785 -0.32299 -0.17304 -0.22275 -0.12598 176 17 H 1S 0.02559 0.12218 0.02476 -0.05459 -0.07936 177 2S 0.06270 0.09192 -0.00474 -0.14072 -0.19877 178 18 H 1S -0.17112 0.07858 0.16812 0.07822 0.04475 179 2S -0.16433 0.23293 0.28791 0.28759 0.17356 180 19 H 1S -0.17113 0.07863 -0.16822 0.07797 -0.04481 181 2S -0.16427 0.23307 -0.28812 0.28705 -0.17400 182 20 H 1S 0.06391 0.13131 0.18104 0.10256 0.01972 183 2S -0.01669 0.03532 0.29861 0.14037 0.07211 184 21 H 1S 0.06394 0.13119 -0.18115 0.10243 -0.01979 185 2S -0.01678 0.03526 -0.29870 0.14008 -0.07220 186 22 H 1S -0.02713 0.16912 0.10071 -0.00155 -0.13359 187 2S 0.02035 0.16212 0.18096 -0.01110 -0.27938 188 23 H 1S 0.02560 0.12207 -0.02483 -0.05454 0.07948 189 2S 0.06267 0.09171 0.00468 -0.14050 0.19894 126 127 128 129 130 V V V V V Eigenvalues -- 1.58420 1.62893 1.64408 1.67974 1.73250 1 1 C 1S -0.04645 -0.00001 0.00000 -0.03927 0.02826 2 2S -0.53540 -0.00009 0.00003 -0.51797 0.45783 3 2PX 0.09190 0.00004 -0.00006 0.11905 -0.03048 4 2PY -0.00006 -0.04590 0.14152 -0.00001 -0.00003 5 2PZ -0.04865 -0.00004 0.00006 -0.08676 0.00214 6 3S 2.75090 0.00072 -0.00078 2.87740 -1.92991 7 3PX 0.45560 0.00021 -0.00021 0.75741 -0.55765 8 3PY -0.00009 -0.22103 0.48668 0.00015 -0.00005 9 3PZ 0.07332 0.00016 -0.00020 0.25166 0.35488 10 4XX -0.01613 -0.00006 0.00008 -0.07949 -0.06678 11 4YY 0.11206 0.00010 -0.00010 0.20615 -0.07561 12 4ZZ -0.05340 -0.00003 0.00000 -0.10388 0.13778 13 4XY -0.00003 -0.02197 0.16971 0.00009 0.00003 14 4XZ 0.07378 0.00002 0.00000 -0.02867 0.16595 15 4YZ 0.00002 0.10834 0.09391 0.00004 0.00008 16 2 C 1S 0.04066 -0.00848 0.02732 0.00902 0.01830 17 2S 0.52704 -0.22247 0.21617 -0.04857 0.22407 18 2PX 0.01807 -0.09479 0.05081 -0.00759 0.06130 19 2PY 0.07985 -0.01184 0.09685 0.05759 -0.08126 20 2PZ 0.01390 -0.10756 -0.02682 -0.00426 0.04740 21 3S -2.00432 0.73946 -0.53956 -0.26964 -0.77239 22 3PX 0.05177 0.04291 -0.48763 -0.07956 0.16927 23 3PY -0.96020 -0.15106 -0.97681 -0.43089 -0.08453 24 3PZ -0.23783 0.08376 0.66830 0.34579 -0.28571 25 4XX -0.07801 -0.23525 0.16342 0.13967 0.05910 26 4YY 0.00153 -0.01021 -0.00341 -0.02879 -0.03145 27 4ZZ 0.10222 0.25187 -0.09940 -0.07191 0.01773 28 4XY -0.10234 -0.03027 0.07148 0.24325 0.13867 29 4XZ 0.07982 -0.00449 0.10566 0.15815 0.14893 30 4YZ -0.10893 0.08478 -0.11829 0.13197 0.05644 31 3 C 1S 0.04067 0.00847 -0.02732 0.00898 0.01837 32 2S 0.52725 0.22224 -0.21602 -0.04897 0.22513 33 2PX 0.01808 0.09477 -0.05083 -0.00766 0.06154 34 2PY -0.07991 -0.01188 0.09693 -0.05755 0.08119 35 2PZ 0.01399 0.10756 0.02684 -0.00435 0.04732 36 3S -2.00479 -0.73931 0.53971 -0.26765 -0.77577 37 3PX 0.05181 -0.04287 0.48787 -0.08017 0.16706 38 3PY 0.96048 -0.15080 -0.97740 0.43074 0.08334 39 3PZ -0.23826 -0.08342 -0.66866 0.34576 -0.28441 40 4XX -0.07800 0.23542 -0.16356 0.13927 0.05906 41 4YY 0.00156 0.01020 0.00342 -0.02886 -0.03148 42 4ZZ 0.10218 -0.25202 0.09951 -0.07146 0.01784 43 4XY 0.10231 -0.03055 0.07172 -0.24312 -0.13862 44 4XZ 0.07974 0.00466 -0.10595 0.15813 0.14885 45 4YZ 0.10896 0.08459 -0.11815 -0.13213 -0.05621 46 4 H 1S -0.23820 0.00000 0.00000 -0.08378 0.08210 47 2S -0.20616 0.00003 -0.00004 -0.06574 0.19704 48 5 H 1S -0.25247 -0.00008 0.00009 -0.26948 0.06824 49 2S -0.34896 -0.00014 0.00019 -0.46013 0.09333 50 6 O 1S 0.00415 0.00373 -0.00930 0.04060 -0.04795 51 2S 0.02583 0.00698 -0.04964 0.59398 -0.58758 52 2PX -0.15433 0.00047 0.04817 -0.00233 0.00418 53 2PY 0.14004 -0.03822 0.00195 0.14684 -0.00911 54 2PZ 0.16762 0.06138 -0.08887 0.04733 0.02369 55 3S -0.08140 -0.03008 0.34951 -1.94119 2.11451 56 3PX 0.89374 0.17115 -0.36413 0.33490 0.07057 57 3PY -0.64980 -0.01091 0.26630 -0.87788 0.54033 58 3PZ -0.67202 -0.07672 0.31520 -0.34333 -0.17274 59 4XX 0.03008 -0.26019 0.26319 0.16643 -0.14357 60 4YY -0.05148 0.08077 -0.18165 0.18396 -0.29603 61 4ZZ 0.04483 0.18991 -0.14448 0.09015 0.02485 62 4XY -0.03623 -0.10590 0.01056 -0.15149 -0.00916 63 4XZ 0.02907 -0.04053 -0.00402 -0.08164 0.22977 64 4YZ 0.07745 -0.23867 0.04643 -0.04702 0.02478 65 7 O 1S 0.00415 -0.00371 0.00927 0.04058 -0.04799 66 2S 0.02578 -0.00663 0.04916 0.59354 -0.58816 67 2PX -0.15433 -0.00047 -0.04821 -0.00233 0.00416 68 2PY -0.14004 -0.03832 0.00207 -0.14673 0.00908 69 2PZ 0.16757 -0.06133 0.08886 0.04753 0.02374 70 3S -0.08131 0.02891 -0.34802 -1.93986 2.11637 71 3PX 0.89355 -0.17098 0.36399 0.33536 0.07076 72 3PY 0.64966 -0.01038 0.26562 0.87771 -0.54042 73 3PZ -0.67193 0.07646 -0.31498 -0.34393 -0.17311 74 4XX 0.03012 0.26029 -0.26327 0.16580 -0.14370 75 4YY -0.05152 -0.08070 0.18160 0.18401 -0.29636 76 4ZZ 0.04482 -0.18982 0.14426 0.09047 0.02491 77 4XY 0.03623 -0.10578 0.01040 0.15160 0.00925 78 4XZ 0.02906 0.04041 0.00409 -0.08165 0.22985 79 4YZ -0.07749 -0.23865 0.04638 0.04718 -0.02487 80 8 C 1S 0.02933 -0.01383 0.03128 -0.01083 0.01275 81 2S 0.34053 -0.17141 0.39394 -0.13458 0.14554 82 2PX 0.06269 -0.00331 0.01360 -0.00122 -0.05961 83 2PY -0.00888 0.01620 0.02863 -0.06717 0.04616 84 2PZ -0.01441 -0.08034 -0.02487 0.02398 0.07941 85 3S -1.52510 -0.04047 -2.13495 0.56126 -0.49963 86 3PX 0.33997 0.52539 0.51601 -0.03123 0.18446 87 3PY -0.44485 0.04220 0.31568 0.34587 0.00029 88 3PZ -0.20572 0.32636 -0.07615 0.02787 -0.27857 89 4XX -0.11333 -0.01160 0.02937 -0.00050 -0.07463 90 4YY 0.00908 -0.01791 -0.01859 -0.03717 0.19560 91 4ZZ 0.14079 0.01810 -0.00701 0.02334 -0.11006 92 4XY 0.23735 0.01245 0.01332 -0.14291 -0.13300 93 4XZ -0.04405 0.03690 0.03736 0.11654 0.20815 94 4YZ 0.02304 -0.05938 -0.10140 0.19864 0.05968 95 9 C 1S -0.05599 0.00154 -0.03657 0.02159 -0.01403 96 2S -0.71908 -0.05892 -0.54485 0.14633 -0.12198 97 2PX 0.06381 -0.06383 0.03482 -0.07052 0.00265 98 2PY -0.01488 0.02049 -0.01498 0.02111 0.09570 99 2PZ 0.08748 0.10276 0.06341 0.00039 -0.03772 100 3S 2.36869 1.38161 3.02961 -0.58707 0.45457 101 3PX -0.06901 0.14281 -0.02338 -0.08773 0.07140 102 3PY 0.03152 -1.03929 -0.96429 -0.45591 -0.74365 103 3PZ -0.79582 0.09268 -0.02288 0.20473 -0.02673 104 4XX 0.09345 -0.13594 -0.09538 0.02990 0.01182 105 4YY -0.07413 0.01160 -0.06448 -0.09210 0.01306 106 4ZZ -0.07259 0.14063 0.16984 0.09678 -0.03433 107 4XY -0.16168 -0.11951 -0.11201 -0.02551 0.08307 108 4XZ 0.06436 0.16390 0.22884 0.04363 0.05371 109 4YZ -0.11098 -0.04826 0.01791 0.06242 -0.16047 110 10 C 1S -0.00059 0.02157 0.02048 0.00957 -0.00547 111 2S 0.04567 0.48626 0.38954 0.08328 -0.06775 112 2PX -0.03385 0.00534 -0.01786 -0.04103 -0.06339 113 2PY -0.00402 -0.02636 -0.01001 -0.02514 -0.09806 114 2PZ -0.00597 -0.11271 -0.08273 -0.04945 0.11186 115 3S -0.09935 -2.71939 -2.47078 -0.21889 0.02510 116 3PX 0.00489 -0.85570 -0.57619 0.06384 -0.08432 117 3PY 0.06260 1.27704 0.54116 0.09842 0.34421 118 3PZ 0.21747 1.93150 1.67444 0.14629 0.17754 119 4XX 0.01880 0.01238 0.10234 0.12539 0.09063 120 4YY 0.03277 0.00941 0.01713 0.06426 -0.12713 121 4ZZ -0.05563 -0.05231 -0.12330 -0.18992 0.04830 122 4XY -0.03340 0.07325 0.08492 -0.01836 -0.08642 123 4XZ -0.10112 -0.14825 -0.17441 -0.11093 -0.20239 124 4YZ 0.02189 -0.03336 -0.02889 -0.09162 -0.02978 125 11 C 1S -0.00059 -0.02157 -0.02049 0.00959 -0.00545 126 2S 0.04569 -0.48617 -0.38967 0.08361 -0.06787 127 2PX -0.03388 -0.00538 0.01790 -0.04107 -0.06326 128 2PY 0.00406 -0.02631 -0.01001 0.02511 0.09804 129 2PZ -0.00598 0.11260 0.08281 -0.04942 0.11193 130 3S -0.09934 2.71944 2.47102 -0.22039 0.02327 131 3PX 0.00495 0.85628 0.57635 0.06399 -0.08514 132 3PY -0.06244 1.27590 0.54034 -0.09903 -0.34400 133 3PZ 0.21754 -1.93207 -1.67477 0.14636 0.17934 134 4XX 0.01888 -0.01222 -0.10242 0.12528 0.09069 135 4YY 0.03274 -0.00943 -0.01724 0.06430 -0.12720 136 4ZZ -0.05569 0.05216 0.12350 -0.18985 0.04830 137 4XY 0.03337 0.07330 0.08503 0.01830 0.08640 138 4XZ -0.10123 0.14806 0.17443 -0.11086 -0.20234 139 4YZ -0.02188 -0.03323 -0.02894 0.09145 0.02994 140 12 C 1S -0.05600 -0.00151 0.03653 0.02161 -0.01409 141 2S -0.71922 0.05929 0.54450 0.14649 -0.12290 142 2PX 0.06377 0.06375 -0.03473 -0.07057 0.00252 143 2PY 0.01493 0.02042 -0.01499 -0.02114 -0.09600 144 2PZ 0.08751 -0.10284 -0.06338 0.00043 -0.03741 145 3S 2.36899 -1.38300 -3.02843 -0.58793 0.45619 146 3PX -0.06919 -0.14315 0.02327 -0.08771 0.07099 147 3PY -0.03207 -1.03926 -0.96465 0.45606 0.74503 148 3PZ -0.79593 -0.09195 0.02292 0.20490 -0.02597 149 4XX 0.09348 0.13595 0.09537 0.02993 0.01169 150 4YY -0.07418 -0.01166 0.06461 -0.09211 0.01321 151 4ZZ -0.07260 -0.14054 -0.17000 0.09676 -0.03443 152 4XY 0.16176 -0.11945 -0.11207 0.02547 -0.08324 153 4XZ 0.06438 -0.16374 -0.22877 0.04355 0.05371 154 4YZ 0.11101 -0.04829 0.01791 -0.06218 0.16052 155 13 C 1S 0.02930 0.01380 -0.03126 -0.01089 0.01255 156 2S 0.34022 0.17117 -0.39356 -0.13526 0.14293 157 2PX 0.06271 0.00326 -0.01361 -0.00118 -0.05924 158 2PY 0.00889 0.01626 0.02861 0.06722 -0.04604 159 2PZ -0.01442 0.08034 0.02480 0.02396 0.07937 160 3S -1.52399 0.04151 2.13369 0.56387 -0.49162 161 3PX 0.34010 -0.52549 -0.51576 -0.03174 0.18326 162 3PY 0.44498 0.04178 0.31623 -0.34546 0.00131 163 3PZ -0.20588 -0.32621 0.07596 0.02795 -0.27888 164 4XX -0.11340 0.01154 -0.02940 -0.00052 -0.07451 165 4YY 0.00911 0.01779 0.01854 -0.03735 0.19556 166 4ZZ 0.14079 -0.01795 0.00713 0.02352 -0.11025 167 4XY -0.23731 0.01243 0.01311 0.14297 0.13332 168 4XZ -0.04395 -0.03691 -0.03750 0.11649 0.20829 169 4YZ -0.02294 -0.05950 -0.10123 -0.19870 -0.05994 170 14 H 1S 0.06025 -0.18501 0.02850 -0.06298 0.06105 171 2S 0.16024 -0.21089 0.02975 -0.07900 0.02392 172 15 H 1S -0.29106 0.08867 -0.05421 0.24710 0.06019 173 2S -0.27497 0.25824 0.03596 0.25992 0.32710 174 16 H 1S -0.29114 -0.08846 0.05393 0.24717 0.06037 175 2S -0.27511 -0.25807 -0.03626 0.26000 0.32747 176 17 H 1S 0.14518 -0.03883 -0.18411 -0.00324 0.05779 177 2S 0.06335 -0.12575 -0.15285 -0.12032 -0.08483 178 18 H 1S -0.06975 0.32716 0.15593 0.06304 -0.20937 179 2S -0.06484 0.66223 0.41849 -0.04245 -0.09395 180 19 H 1S -0.06977 -0.32705 -0.15601 0.06302 -0.20921 181 2S -0.06482 -0.66222 -0.41846 -0.04249 -0.09351 182 20 H 1S 0.27295 0.11823 -0.34739 0.22614 0.09215 183 2S 0.37695 -0.01195 -0.64743 0.30328 0.03840 184 21 H 1S 0.27291 -0.11811 0.34714 0.22648 0.09180 185 2S 0.37680 0.01213 0.64694 0.30355 0.03765 186 22 H 1S 0.06017 0.18493 -0.02841 -0.06313 0.06043 187 2S 0.16015 0.21076 -0.02964 -0.07908 0.02381 188 23 H 1S 0.14525 0.03875 0.18413 -0.00297 0.05856 189 2S 0.06348 0.12565 0.15319 -0.12006 -0.08414 131 132 133 134 135 V V V V V Eigenvalues -- 1.74688 1.75978 1.79222 1.85797 1.87084 1 1 C 1S 0.00001 0.01561 -0.03392 0.00001 -0.01128 2 2S 0.00011 0.25354 -0.49544 0.00014 -0.05491 3 2PX 0.00000 -0.02390 -0.06420 0.00003 -0.05199 4 2PY -0.04446 0.00007 -0.00004 -0.01421 -0.00006 5 2PZ 0.00004 0.03614 0.02642 0.00000 -0.00659 6 3S -0.00052 -1.19715 1.45652 -0.00039 0.12006 7 3PX -0.00019 -0.39415 0.40082 -0.00011 -0.05737 8 3PY -0.05376 0.00004 -0.00011 -0.01816 -0.00022 9 3PZ -0.00028 -0.03187 -0.66811 0.00016 -0.36464 10 4XX 0.00002 0.01821 0.27122 -0.00015 0.31737 11 4YY -0.00001 -0.10117 -0.13618 0.00014 -0.36015 12 4ZZ -0.00003 0.06948 -0.12669 -0.00001 0.06372 13 4XY 0.02582 -0.00007 -0.00004 0.00472 -0.00015 14 4XZ -0.00006 0.03459 -0.14737 0.00003 0.01393 15 4YZ 0.01355 -0.00001 0.00000 0.03400 0.00006 16 2 C 1S -0.03855 0.00802 0.00716 0.00380 0.01154 17 2S -0.55617 0.11332 0.08797 -0.02325 0.31126 18 2PX -0.15491 0.00048 -0.10890 -0.03032 -0.05036 19 2PY -0.04916 -0.05789 -0.01452 -0.00058 0.03011 20 2PZ 0.05753 0.03550 -0.01155 0.02126 0.14150 21 3S 1.88123 -0.22147 0.24331 -0.10225 -0.43592 22 3PX 1.14429 0.09354 -0.03544 0.33241 0.02916 23 3PY -0.39703 0.13702 0.36977 -0.07294 -0.07510 24 3PZ -0.78151 -0.27965 -0.07472 -0.45494 -0.11305 25 4XX -0.01419 -0.04507 -0.14423 -0.00163 -0.14886 26 4YY 0.00747 0.00739 0.06352 0.00626 0.10886 27 4ZZ -0.01675 0.04896 0.06608 0.00307 -0.00825 28 4XY 0.03388 -0.02088 -0.21706 0.02320 -0.11796 29 4XZ 0.01685 -0.00109 -0.15240 0.01279 0.13643 30 4YZ 0.13581 -0.00453 0.00247 0.03478 0.18393 31 3 C 1S 0.03853 0.00791 0.00717 -0.00383 0.01154 32 2S 0.55578 0.11182 0.08809 0.02292 0.31134 33 2PX 0.15481 0.00005 -0.10883 0.03039 -0.05039 34 2PY -0.04914 0.05799 0.01445 -0.00057 -0.03050 35 2PZ -0.05752 0.03566 -0.01155 -0.02135 0.14152 36 3S -1.88008 -0.21635 0.24278 0.10267 -0.43704 37 3PX -1.14425 0.09675 -0.03581 -0.33245 0.02849 38 3PY -0.39746 -0.13584 -0.36984 -0.07285 0.07356 39 3PZ 0.78117 -0.28172 -0.07433 0.45499 -0.11360 40 4XX 0.01403 -0.04507 -0.14410 0.00175 -0.14894 41 4YY -0.00742 0.00740 0.06352 -0.00635 0.10874 42 4ZZ 0.01683 0.04889 0.06597 -0.00308 -0.00805 43 4XY 0.03422 0.02075 0.21701 0.02313 0.11749 44 4XZ -0.01712 -0.00106 -0.15243 -0.01289 0.13621 45 4YZ 0.13606 0.00416 -0.00233 0.03494 -0.18370 46 4 H 1S 0.00004 0.03138 -0.22510 0.00012 -0.27423 47 2S -0.00010 0.02032 -0.23224 0.00004 -0.06034 48 5 H 1S 0.00013 0.08496 0.03403 0.00002 0.02178 49 2S 0.00016 0.15227 0.08446 -0.00002 0.12597 50 6 O 1S 0.01117 -0.02495 0.02562 0.00808 -0.00431 51 2S 0.20890 -0.36564 0.30809 0.10254 -0.00567 52 2PX 0.00669 -0.02731 -0.04508 -0.00524 -0.02902 53 2PY -0.02176 -0.02690 -0.05010 -0.00546 0.03767 54 2PZ -0.01769 -0.01428 -0.04657 -0.00650 -0.04549 55 3S -0.73887 1.22349 -1.17091 -0.46653 0.14092 56 3PX -0.07007 0.01756 -0.01329 -0.09009 0.00332 57 3PY -0.01181 0.38178 -0.16761 -0.03766 0.01414 58 3PZ 0.10689 0.05530 0.26264 0.08070 0.13688 59 4XX 0.02148 -0.07624 0.07610 0.00472 -0.12432 60 4YY 0.09777 -0.13765 0.23735 0.04827 -0.00315 61 4ZZ 0.01845 -0.03016 -0.11713 0.01199 0.13901 62 4XY 0.04192 0.04051 0.16061 -0.00214 0.08514 63 4XZ -0.01879 0.11762 -0.15214 -0.01496 0.07307 64 4YZ -0.04695 0.02205 0.05541 -0.01839 0.08374 65 7 O 1S -0.01117 -0.02493 0.02561 -0.00808 -0.00435 66 2S -0.20910 -0.36500 0.30800 -0.10271 -0.00583 67 2PX -0.00675 -0.02728 -0.04508 0.00523 -0.02904 68 2PY -0.02169 0.02692 0.05004 -0.00545 -0.03810 69 2PZ 0.01764 -0.01434 -0.04658 0.00654 -0.04530 70 3S 0.73921 1.22134 -1.17046 0.46695 0.14186 71 3PX 0.06988 0.01728 -0.01332 0.09010 0.00328 72 3PY -0.01212 -0.38173 0.16760 -0.03775 -0.01363 73 3PZ -0.10650 0.05563 0.26266 -0.08080 0.13645 74 4XX -0.02147 -0.07611 0.07625 -0.00468 -0.12408 75 4YY -0.09777 -0.13744 0.23717 -0.04837 -0.00411 76 4ZZ -0.01855 -0.03012 -0.11719 -0.01203 0.13947 77 4XY 0.04185 -0.04063 -0.16055 -0.00204 -0.08454 78 4XZ 0.01872 0.11755 -0.15216 0.01495 0.07277 79 4YZ -0.04703 -0.02192 -0.05548 -0.01835 -0.08378 80 8 C 1S 0.11684 0.00433 0.00951 0.01410 -0.01518 81 2S 1.49961 0.23416 0.15315 -0.09649 -0.08466 82 2PX -0.18767 0.05709 -0.02575 -0.01536 0.03128 83 2PY 0.04694 -0.24768 -0.02936 0.01919 -0.01978 84 2PZ 0.03902 -0.05330 0.02548 -0.13115 0.00294 85 3S -4.81029 -0.53955 -0.55397 0.18680 0.43820 86 3PX 0.56753 0.09715 0.19419 0.71013 0.01610 87 3PY 0.93650 0.26600 0.12930 -0.18630 0.18118 88 3PZ -0.05111 -0.07227 -0.26657 1.21685 0.09549 89 4XX -0.06476 0.10238 -0.01087 0.15430 0.13311 90 4YY -0.03018 -0.29900 0.10345 -0.04363 -0.12667 91 4ZZ 0.15007 0.17244 -0.09492 -0.09027 0.02232 92 4XY 0.12586 -0.23935 -0.20352 -0.07314 0.09513 93 4XZ -0.12860 -0.01781 0.20938 -0.25942 0.14035 94 4YZ -0.01786 0.27414 0.09715 -0.24777 0.00531 95 9 C 1S 0.02762 -0.00164 -0.00855 0.00401 0.00634 96 2S 0.50688 -0.31217 -0.28794 -0.12700 0.07778 97 2PX 0.02843 -0.12846 0.01923 0.03717 0.05610 98 2PY -0.13566 0.11001 0.10716 0.05723 -0.05505 99 2PZ -0.13680 0.19079 0.03789 0.05335 0.03722 100 3S -0.90867 0.57892 0.84750 -0.51251 -0.12424 101 3PX 0.59693 0.20952 0.13627 -0.30382 -0.29136 102 3PY 0.60243 -0.50098 -1.03556 0.60073 -0.09705 103 3PZ -0.75443 -0.27138 0.06178 -0.55132 0.11893 104 4XX 0.08686 -0.01762 0.03351 -0.31127 0.15384 105 4YY 0.02224 0.01363 0.03353 0.12864 -0.11030 106 4ZZ -0.06480 0.02229 -0.02829 0.18699 0.02755 107 4XY -0.10288 -0.19837 -0.01994 0.11438 0.17327 108 4XZ 0.03258 -0.10299 0.05325 -0.12160 0.16765 109 4YZ 0.05041 0.17136 -0.10757 0.39382 0.14887 110 10 C 1S -0.01712 -0.00407 0.00506 -0.01770 0.01322 111 2S -0.11602 -0.13900 0.03847 -0.01745 0.13354 112 2PX -0.01682 0.00716 -0.06266 0.04293 0.03976 113 2PY -0.02490 0.09393 -0.10503 -0.10319 -0.00108 114 2PZ -0.05635 0.04241 0.09036 -0.05773 -0.08594 115 3S 1.48080 0.04588 -0.30020 1.31343 -0.41003 116 3PX 0.20201 -0.11750 -0.17563 0.30562 0.03009 117 3PY 0.12520 -0.01393 0.40565 -0.53393 -0.15331 118 3PZ -0.93809 0.13601 0.47305 -0.65219 0.07482 119 4XX 0.06235 -0.10235 0.04166 -0.07348 0.26305 120 4YY 0.01086 0.14257 -0.04172 0.13174 -0.03424 121 4ZZ -0.05555 -0.03620 0.03457 -0.02410 -0.16889 122 4XY 0.04595 -0.02456 -0.16095 -0.02944 0.04705 123 4XZ -0.01710 -0.00691 -0.18040 0.11436 0.19634 124 4YZ -0.00302 0.15730 0.05030 -0.03164 -0.03499 125 11 C 1S 0.01711 -0.00412 0.00507 0.01770 0.01322 126 2S 0.11567 -0.13948 0.03865 0.01742 0.13346 127 2PX 0.01697 0.00713 -0.06267 -0.04296 0.03980 128 2PY -0.02535 -0.09385 0.10508 -0.10319 0.00087 129 2PZ 0.05627 0.04229 0.09034 0.05777 -0.08592 130 3S -1.48053 0.05042 -0.30153 -1.31323 -0.41085 131 3PX -0.20218 -0.11716 -0.17580 -0.30578 0.02972 132 3PY 0.12648 0.01370 -0.40539 -0.53341 0.15347 133 3PZ 0.93786 0.13349 0.47373 0.65219 0.07538 134 4XX -0.06298 -0.10213 0.04171 0.07332 0.26301 135 4YY -0.01025 0.14246 -0.04187 -0.13176 -0.03427 136 4ZZ 0.05549 -0.03626 0.03463 0.02423 -0.16880 137 4XY 0.04581 0.02454 0.16087 -0.02961 -0.04696 138 4XZ 0.01745 -0.00700 -0.18052 -0.11430 0.19645 139 4YZ -0.00343 -0.15735 -0.05021 -0.03155 0.03477 140 12 C 1S -0.02759 -0.00157 -0.00856 -0.00401 0.00632 141 2S -0.50728 -0.31074 -0.28811 0.12717 0.07760 142 2PX -0.02882 -0.12847 0.01920 -0.03718 0.05603 143 2PY -0.13571 -0.10954 -0.10714 0.05723 0.05494 144 2PZ 0.13736 0.19047 0.03792 -0.05343 0.03716 145 3S 0.90855 0.57626 0.84818 0.51198 -0.12344 146 3PX -0.59642 0.21148 0.13631 0.30401 -0.29114 147 3PY 0.60251 0.49922 1.03586 0.60040 0.09789 148 3PZ 0.75381 -0.27365 0.06201 0.55120 0.11966 149 4XX -0.08711 -0.01724 0.03363 0.31121 0.15397 150 4YY -0.02209 0.01346 0.03349 -0.12832 -0.11022 151 4ZZ 0.06492 0.02218 -0.02839 -0.18730 0.02735 152 4XY -0.10228 0.19864 0.02002 0.11434 -0.17319 153 4XZ -0.03302 -0.10307 0.05328 0.12158 0.16767 154 4YZ 0.04970 -0.17142 0.10767 0.39380 -0.14867 155 13 C 1S -0.11687 0.00463 0.00948 -0.01410 -0.01521 156 2S -1.49955 0.23805 0.15278 0.09634 -0.08505 157 2PX 0.18799 0.05667 -0.02567 0.01536 0.03142 158 2PY 0.04756 0.24752 0.02942 0.01916 0.01977 159 2PZ -0.03927 -0.05330 0.02550 0.13113 0.00296 160 3S 4.81056 -0.55210 -0.55272 -0.18655 0.43915 161 3PX -0.56790 0.09837 0.19363 -0.71035 0.01494 162 3PY 0.93590 -0.26840 -0.12942 -0.18663 -0.18105 163 3PZ 0.05086 -0.07259 -0.26698 -1.21669 0.09462 164 4XX 0.06519 0.10221 -0.01087 -0.15440 0.13300 165 4YY 0.02899 -0.29939 0.10333 0.04350 -0.12664 166 4ZZ -0.14941 0.17312 -0.09482 0.09049 0.02240 167 4XY 0.12631 0.23890 0.20367 -0.07303 -0.09529 168 4XZ 0.12807 -0.01833 0.20938 0.25922 0.14048 169 4YZ -0.01856 -0.27387 -0.09742 -0.24767 -0.00542 170 14 H 1S 0.40030 0.02191 0.03406 -0.16967 -0.21888 171 2S 0.15295 0.02399 0.01207 -0.34450 -0.01598 172 15 H 1S -0.07136 0.01559 0.13114 -0.16119 0.12827 173 2S -0.11416 0.14262 0.29867 -0.17111 0.05949 174 16 H 1S 0.07128 0.01544 0.13120 0.16105 0.12825 175 2S 0.11388 0.14238 0.29869 0.17100 0.05976 176 17 H 1S -0.40389 0.03291 0.01250 -0.32230 -0.07171 177 2S -0.36232 0.01756 -0.01079 -0.39740 -0.00927 178 18 H 1S -0.04275 -0.12958 -0.27883 -0.15674 0.20270 179 2S -0.15361 -0.03007 -0.18360 -0.22002 0.02938 180 19 H 1S 0.04282 -0.12964 -0.27883 0.15676 0.20284 181 2S 0.15373 -0.03039 -0.18357 0.22009 0.02950 182 20 H 1S 0.25680 -0.02485 -0.12261 0.04769 0.19744 183 2S 0.50207 -0.15914 -0.11307 0.14889 -0.00208 184 21 H 1S -0.25711 -0.02416 -0.12273 -0.04783 0.19801 185 2S -0.50269 -0.15782 -0.11326 -0.14896 -0.00181 186 22 H 1S -0.40035 0.02303 0.03404 0.16978 -0.21875 187 2S -0.15285 0.02449 0.01219 0.34454 -0.01563 188 23 H 1S 0.40381 0.03192 0.01272 0.32232 -0.07134 189 2S 0.36231 0.01674 -0.01049 0.39740 -0.00889 136 137 138 139 140 V V V V V Eigenvalues -- 1.89386 1.89861 1.94413 1.96131 1.96316 1 1 C 1S 0.00001 -0.00264 0.00999 0.00000 -0.01284 2 2S -0.00014 0.03885 0.06275 0.00000 -0.03926 3 2PX 0.00005 -0.02465 -0.01164 -0.00002 0.06455 4 2PY 0.09372 0.00038 -0.00005 0.08857 0.00013 5 2PZ -0.00008 0.01377 0.01102 -0.00006 0.09068 6 3S 0.00045 -0.16790 -0.44671 -0.00004 0.36567 7 3PX -0.00048 0.06015 -0.28141 -0.00043 0.37896 8 3PY 0.20590 0.00077 -0.00003 -0.06805 -0.00003 9 3PZ -0.00010 -0.11175 -0.10789 -0.00087 0.89896 10 4XX -0.00064 0.25385 -0.15226 -0.00002 -0.17845 11 4YY 0.00068 -0.26715 0.14217 0.00015 -0.08552 12 4ZZ -0.00005 0.01500 -0.00075 -0.00018 0.29402 13 4XY 0.06645 0.00019 0.00006 -0.18847 -0.00024 14 4XZ 0.00048 -0.10321 0.10360 0.00036 -0.29837 15 4YZ -0.03534 -0.00015 -0.00001 0.06407 0.00008 16 2 C 1S -0.00195 0.00904 -0.00043 0.01890 -0.00033 17 2S -0.06727 -0.02368 0.08864 0.27978 0.05785 18 2PX -0.02160 -0.09239 0.06293 0.10901 0.04400 19 2PY 0.21524 -0.01296 0.01748 0.00057 -0.14030 20 2PZ -0.00060 0.11508 -0.06968 0.02107 0.00769 21 3S -0.34216 0.08468 -0.25396 -0.78326 0.00264 22 3PX -0.11904 0.01292 0.01111 -0.28530 -0.02483 23 3PY 0.57884 0.03234 0.00646 -0.25647 0.18654 24 3PZ -0.38969 0.08017 -0.28899 -0.08747 0.06538 25 4XX -0.01561 0.02780 -0.10352 -0.01015 0.03519 26 4YY -0.05891 0.03347 0.07658 -0.02766 -0.23809 27 4ZZ 0.08216 -0.03748 -0.01123 -0.00561 0.24236 28 4XY 0.24211 -0.13904 0.06215 -0.11334 -0.13621 29 4XZ -0.11546 0.08047 -0.17372 -0.03554 -0.04629 30 4YZ -0.10835 0.32003 -0.29378 -0.03502 0.12028 31 3 C 1S 0.00191 0.00905 -0.00040 -0.01891 -0.00036 32 2S 0.06812 -0.02325 0.08900 -0.27979 0.05755 33 2PX 0.02222 -0.09223 0.06303 -0.10909 0.04382 34 2PY 0.21501 0.01460 -0.01759 0.00028 0.14036 35 2PZ -0.00002 0.11507 -0.06965 -0.02122 0.00766 36 3S 0.34036 0.08774 -0.25533 0.78343 0.00340 37 3PX 0.11884 0.01358 0.01093 0.28555 -0.02410 38 3PY 0.57940 -0.02782 -0.00647 -0.25644 -0.18698 39 3PZ 0.38860 0.08310 -0.28900 0.08704 0.06537 40 4XX 0.01501 0.02787 -0.10349 0.00987 0.03514 41 4YY 0.05900 0.03389 0.07657 0.02818 -0.23800 42 4ZZ -0.08195 -0.03802 -0.01127 0.00526 0.24239 43 4XY 0.24124 0.14083 -0.06214 -0.11386 0.13606 44 4XZ 0.11502 0.08132 -0.17375 0.03557 -0.04627 45 4YZ -0.10622 -0.32089 0.29387 -0.03422 -0.12034 46 4 H 1S -0.00009 -0.06208 0.01144 -0.00038 0.37832 47 2S -0.00026 0.03660 -0.07670 -0.00028 0.20245 48 5 H 1S 0.00020 -0.00792 0.10147 0.00041 -0.54686 49 2S -0.00016 0.08942 0.07073 0.00024 -0.25211 50 6 O 1S -0.01321 0.00770 -0.01626 0.01391 0.01132 51 2S 0.01160 0.00635 -0.19162 -0.01393 -0.00651 52 2PX 0.03060 -0.01855 -0.01153 0.07731 -0.05644 53 2PY 0.18859 -0.00318 -0.01989 -0.12017 -0.02890 54 2PZ 0.06668 0.03456 -0.05023 -0.06770 0.19159 55 3S 0.17829 -0.11906 0.70812 -0.23241 -0.20636 56 3PX -0.12917 -0.18186 0.17125 -0.19959 -0.04765 57 3PY -0.24993 0.00719 0.20171 0.15558 -0.02113 58 3PZ -0.13375 0.05642 0.06211 0.13233 -0.42175 59 4XX 0.14435 -0.04538 -0.00546 -0.04872 0.08407 60 4YY -0.43042 0.00162 -0.05017 0.20220 -0.01648 61 4ZZ 0.21842 0.07964 -0.07618 -0.09331 -0.03997 62 4XY -0.32705 0.04661 0.00939 0.02976 -0.05337 63 4XZ -0.18682 0.00778 0.01116 0.04245 0.07523 64 4YZ 0.00782 -0.00846 0.06325 0.00134 -0.37976 65 7 O 1S 0.01313 0.00779 -0.01625 -0.01395 0.01130 66 2S -0.01183 0.00626 -0.19157 0.01412 -0.00629 67 2PX -0.03053 -0.01878 -0.01147 -0.07715 -0.05665 68 2PY 0.18848 0.00457 0.01992 -0.12027 0.02866 69 2PZ -0.06712 0.03410 -0.05027 0.06722 0.19168 70 3S -0.17646 -0.12023 0.70782 0.23278 -0.20651 71 3PX 0.13067 -0.18084 0.17100 0.19990 -0.04724 72 3PY -0.25003 -0.00907 -0.20175 0.15551 0.02150 73 3PZ 0.13380 0.05733 0.06224 -0.13149 -0.42182 74 4XX -0.14427 -0.04653 -0.00538 0.04861 0.08420 75 4YY 0.43038 0.00482 -0.05013 -0.20211 -0.01674 76 4ZZ -0.21880 0.07804 -0.07625 0.09327 -0.03987 77 4XY -0.32687 -0.04910 -0.00932 0.02965 0.05328 78 4XZ 0.18689 0.00920 0.01109 -0.04244 0.07524 79 4YZ 0.00737 0.00851 -0.06324 0.00067 0.37971 80 8 C 1S 0.00274 0.02389 0.02059 -0.00048 -0.00895 81 2S -0.04820 -0.16073 -0.09711 0.02459 -0.04227 82 2PX 0.04445 0.03764 0.00137 0.02425 0.00039 83 2PY 0.02865 0.10558 0.08803 0.11238 0.03866 84 2PZ -0.01596 0.00905 0.00751 0.02547 0.02968 85 3S -0.04158 -0.15597 -0.25072 -0.14481 0.21371 86 3PX -0.31751 -0.04948 0.27384 -0.24358 0.00446 87 3PY -0.04516 -0.28981 -0.12824 -0.58880 -0.00670 88 3PZ -0.16358 0.12616 0.10552 -0.25000 0.03802 89 4XX -0.01741 -0.18423 -0.13971 -0.01152 0.01553 90 4YY -0.02231 0.29136 0.29835 -0.02027 0.00638 91 4ZZ 0.04972 -0.09677 -0.13210 0.05056 -0.02362 92 4XY 0.13270 0.06405 0.10141 0.23498 0.08991 93 4XZ -0.07526 -0.17996 0.04156 -0.11257 0.11812 94 4YZ -0.00199 0.14273 0.21556 -0.17690 -0.00948 95 9 C 1S -0.00690 0.00065 -0.00364 -0.03407 0.00096 96 2S -0.12280 -0.05130 -0.03535 -0.51744 0.26496 97 2PX -0.02186 -0.00860 0.01690 0.02768 0.01679 98 2PY 0.07400 -0.02245 -0.07939 0.13160 -0.09185 99 2PZ -0.01172 -0.03469 0.09702 0.04051 0.05924 100 3S 0.37481 -0.19221 0.29405 1.65288 -0.42321 101 3PX 0.07896 0.02893 -0.11744 -0.03666 -0.05215 102 3PY -0.10835 0.38687 -0.24237 0.20748 0.16734 103 3PZ 0.15788 -0.22981 -0.29306 -0.07706 -0.09693 104 4XX 0.01946 -0.15302 0.04400 -0.08336 -0.01385 105 4YY 0.14070 -0.01387 -0.08355 0.40727 0.04865 106 4ZZ -0.14486 0.11967 0.10792 -0.26799 -0.00786 107 4XY -0.05813 -0.00377 0.18613 -0.09317 0.06543 108 4XZ -0.02610 -0.17943 0.06299 0.07090 0.10250 109 4YZ 0.01873 0.02801 0.23080 -0.09992 0.08672 110 10 C 1S -0.00161 -0.00994 0.00566 -0.00069 -0.00325 111 2S 0.05189 -0.28340 -0.13729 -0.03672 -0.01386 112 2PX 0.01318 0.01658 0.02068 0.00793 -0.03696 113 2PY 0.06248 0.08996 0.09753 0.19498 0.05781 114 2PZ -0.03517 0.03355 -0.00277 -0.02766 0.00981 115 3S -0.20130 0.52757 0.03999 0.06049 0.21605 116 3PX -0.09143 0.09298 -0.01410 -0.20057 0.02435 117 3PY -0.13236 -0.10948 -0.09046 -0.47233 -0.01653 118 3PZ 0.14935 -0.28763 0.10534 0.43161 -0.00095 119 4XX -0.04417 -0.21442 0.06220 -0.09615 -0.03110 120 4YY 0.00460 0.18709 0.21758 -0.04609 0.08738 121 4ZZ 0.05686 -0.04990 -0.26814 0.16823 -0.06749 122 4XY -0.04550 0.09915 0.00861 -0.04582 -0.10056 123 4XZ 0.04361 -0.11136 0.00041 -0.01505 -0.01818 124 4YZ 0.05773 -0.08699 0.07429 0.17601 0.17993 125 11 C 1S 0.00171 -0.00993 0.00566 0.00070 -0.00325 126 2S -0.04960 -0.28381 -0.13721 0.03654 -0.01393 127 2PX -0.01322 0.01643 0.02072 -0.00778 -0.03704 128 2PY 0.06317 -0.08948 -0.09779 0.19498 -0.05744 129 2PZ 0.03476 0.03386 -0.00286 0.02757 0.00998 130 3S 0.19659 0.52930 0.03983 -0.06079 0.21632 131 3PX 0.09067 0.09387 -0.01459 0.20030 0.02507 132 3PY -0.13313 0.10842 0.09102 -0.47247 0.01590 133 3PZ -0.14677 -0.28903 0.10618 -0.43130 -0.00224 134 4XX 0.04631 -0.21408 0.06208 0.09622 -0.03090 135 4YY -0.00590 0.18716 0.21752 0.04636 0.08725 136 4ZZ -0.05700 -0.05043 -0.26791 -0.16853 -0.06760 137 4XY -0.04485 -0.09943 -0.00843 -0.04600 0.10045 138 4XZ -0.04243 -0.11162 0.00046 0.01524 -0.01825 139 4YZ 0.05708 0.08734 -0.07473 0.17610 -0.17973 140 12 C 1S 0.00690 0.00070 -0.00369 0.03407 0.00102 141 2S 0.12315 -0.05031 -0.03616 0.51704 0.26596 142 2PX 0.02203 -0.00842 0.01687 -0.02771 0.01685 143 2PY 0.07392 0.02300 0.07921 0.13153 0.09215 144 2PZ 0.01209 -0.03465 0.09707 -0.04057 0.05908 145 3S -0.37298 -0.19527 0.29660 -1.65197 -0.42660 146 3PX -0.07967 0.02826 -0.11702 0.03701 -0.05256 147 3PY -0.10475 -0.38785 0.24217 0.20808 -0.16725 148 3PZ -0.15616 -0.23082 -0.29334 0.07697 -0.09663 149 4XX -0.01800 -0.15308 0.04389 0.08348 -0.01378 150 4YY -0.14080 -0.01502 -0.08309 -0.40752 0.04785 151 4ZZ 0.14403 0.12075 0.10765 0.26815 -0.00723 152 4XY -0.05859 0.00329 -0.18585 -0.09334 -0.06570 153 4XZ 0.02779 -0.17924 0.06298 -0.07112 0.10244 154 4YZ 0.01873 -0.02776 -0.23071 -0.09963 -0.08691 155 13 C 1S -0.00293 0.02388 0.02061 0.00054 -0.00897 156 2S 0.04927 -0.16032 -0.09719 -0.02465 -0.04224 157 2PX -0.04467 0.03729 0.00151 -0.02427 0.00025 158 2PY 0.02949 -0.10536 -0.08819 0.11231 -0.03842 159 2PZ 0.01588 0.00926 0.00752 -0.02562 0.02971 160 3S 0.04310 -0.15572 -0.25129 0.14400 0.21434 161 3PX 0.31814 -0.04717 0.27315 0.24375 0.00525 162 3PY -0.04761 0.28944 0.12906 -0.58847 0.00555 163 3PZ 0.16275 0.12709 0.10492 0.25031 0.03871 164 4XX 0.01900 -0.18410 -0.13975 0.01131 0.01555 165 4YY 0.02001 0.29140 0.29809 0.02055 0.00651 166 4ZZ -0.04903 -0.09701 -0.13176 -0.05059 -0.02380 167 4XY 0.13308 -0.06306 -0.10177 0.23522 -0.08929 168 4XZ 0.07689 -0.17937 0.04126 0.11212 0.11852 169 4YZ -0.00114 -0.14296 -0.21567 -0.17712 0.00919 170 14 H 1S 0.07000 0.14686 -0.02381 0.07556 -0.11029 171 2S 0.11786 0.00997 -0.08330 0.23728 0.00312 172 15 H 1S -0.13154 -0.03279 0.14825 -0.55414 -0.00250 173 2S 0.04644 -0.15000 0.05678 -0.11566 -0.02108 174 16 H 1S 0.13213 -0.03175 0.14752 0.55436 -0.00148 175 2S -0.04504 -0.15034 0.05664 0.11581 -0.02095 176 17 H 1S 0.06405 0.23241 0.24528 0.08377 -0.03513 177 2S 0.02706 0.02902 0.01322 -0.05775 -0.00049 178 18 H 1S 0.04338 0.07896 0.02842 0.20803 -0.13243 179 2S -0.01318 0.02463 -0.03728 -0.00008 0.01466 180 19 H 1S -0.04368 0.07857 0.02871 -0.20776 -0.13290 181 2S 0.01296 0.02465 -0.03717 -0.00001 0.01448 182 20 H 1S 0.30539 0.28988 -0.29172 -0.17571 0.05360 183 2S 0.18613 -0.11076 0.03189 -0.08576 -0.04389 184 21 H 1S -0.30723 0.28758 -0.29184 0.17494 0.05381 185 2S -0.18522 -0.11215 0.03174 0.08579 -0.04375 186 22 H 1S -0.07150 0.14637 -0.02359 -0.07519 -0.11056 187 2S -0.11800 0.00912 -0.08284 -0.23744 0.00255 188 23 H 1S -0.06577 0.23194 0.24540 -0.08338 -0.03532 189 2S -0.02734 0.02891 0.01322 0.05775 -0.00039 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01330 2.01547 2.02321 2.05934 1 1 C 1S 0.00008 -0.03823 -0.00003 -0.03364 -0.02126 2 2S 0.00025 -0.27178 -0.00037 -0.17429 0.06560 3 2PX -0.00019 0.05807 0.00002 0.05667 0.11800 4 2PY -0.28697 -0.00006 -0.18107 -0.00024 -0.00006 5 2PZ 0.00002 0.04156 0.00008 0.00998 -0.13652 6 3S -0.00229 1.25880 0.00133 1.07485 0.80072 7 3PX -0.00022 0.21472 0.00042 0.16480 -0.28727 8 3PY 0.17165 0.00009 0.08598 0.00015 -0.00001 9 3PZ 0.00031 -0.43446 -0.00045 0.27025 -0.56978 10 4XX 0.00003 0.11868 0.00021 -0.10825 0.06122 11 4YY 0.00033 -0.21886 -0.00020 -0.20215 0.03736 12 4ZZ -0.00034 0.09885 0.00001 0.36500 -0.07716 13 4XY 0.59553 0.00020 0.32224 0.00053 0.00012 14 4XZ -0.00020 -0.01961 -0.00020 0.07333 0.43879 15 4YZ -0.23718 -0.00001 -0.14642 -0.00011 0.00003 16 2 C 1S -0.00014 -0.00265 -0.00346 0.00577 0.00038 17 2S 0.11687 0.10704 0.20788 0.31650 0.13552 18 2PX -0.05761 -0.21833 -0.00482 -0.01763 0.01617 19 2PY -0.07301 0.00740 -0.01020 -0.11361 -0.21786 20 2PZ 0.01359 0.05402 0.08240 0.00547 -0.01450 21 3S 0.27138 0.48192 -0.85857 -0.15834 0.05205 22 3PX -0.32254 0.42372 0.55383 0.05645 -0.10804 23 3PY -0.12788 0.39752 0.39943 0.36125 0.22987 24 3PZ 0.56476 -0.13835 -0.93290 -0.26904 0.14264 25 4XX -0.09347 -0.12172 -0.06533 -0.10545 0.35836 26 4YY 0.08774 0.03121 0.03725 -0.12098 -0.43288 27 4ZZ 0.06291 0.13666 -0.03922 0.21687 0.13645 28 4XY -0.06763 0.09546 0.02853 0.01505 -0.02728 29 4XZ 0.14680 0.36671 -0.15769 -0.07409 -0.04098 30 4YZ 0.04010 -0.18675 0.08406 -0.15125 0.06887 31 3 C 1S 0.00016 -0.00264 0.00346 0.00582 0.00038 32 2S -0.11720 0.10768 -0.20779 0.31694 0.13547 33 2PX 0.05808 -0.21828 0.00431 -0.01749 0.01628 34 2PY -0.07316 -0.00749 -0.01022 0.11353 0.21783 35 2PZ -0.01367 0.05426 -0.08223 0.00549 -0.01455 36 3S -0.27260 0.47832 0.85954 -0.16091 0.05192 37 3PX 0.32187 0.42579 -0.55280 0.05676 -0.10836 38 3PY -0.12683 -0.39896 0.39891 -0.36184 -0.22984 39 3PZ -0.56443 -0.14167 0.93270 -0.26983 0.14236 40 4XX 0.09363 -0.12179 0.06511 -0.10536 0.35841 41 4YY -0.08745 0.03117 -0.03726 -0.12109 -0.43294 42 4ZZ -0.06346 0.13652 0.03963 0.21681 0.13641 43 4XY -0.06746 -0.09547 0.02849 -0.01493 0.02730 44 4XZ -0.14722 0.36624 0.15876 -0.07420 -0.04122 45 4YZ 0.03963 0.18672 0.08427 0.15148 -0.06874 46 4 H 1S 0.00048 -0.22399 -0.00010 -0.12531 -0.51843 47 2S 0.00024 -0.19393 -0.00017 0.00130 -0.20113 48 5 H 1S 0.00043 -0.13724 -0.00011 -0.42797 0.21795 49 2S 0.00008 0.04324 0.00005 -0.14226 0.01805 50 6 O 1S -0.02359 -0.00458 0.00010 -0.00241 0.02093 51 2S 0.03987 0.48824 0.33244 0.23289 0.15396 52 2PX -0.22164 0.13719 -0.07808 -0.06001 -0.18405 53 2PY 0.16811 0.09193 0.17445 0.04823 0.01806 54 2PZ 0.10035 -0.13876 -0.00960 0.03847 0.00359 55 3S 0.44473 -0.91811 -0.90217 -0.42478 -0.64710 56 3PX 0.39450 -0.10004 -0.04980 0.16822 0.32935 57 3PY -0.06704 -0.19123 -0.30026 -0.08401 -0.22326 58 3PZ -0.17549 0.18774 0.09294 -0.13721 0.14621 59 4XX -0.02057 0.00856 0.06581 0.02137 -0.03513 60 4YY -0.09008 0.17661 -0.00822 0.08698 0.05403 61 4ZZ 0.07297 -0.00052 0.09470 -0.03860 0.08642 62 4XY 0.25565 0.04626 0.05291 0.08054 0.16863 63 4XZ 0.08343 0.17413 0.04006 0.10006 -0.10894 64 4YZ -0.06830 -0.01518 -0.04339 -0.16710 0.14152 65 7 O 1S 0.02358 -0.00452 -0.00009 -0.00237 0.02092 66 2S -0.04141 0.48889 -0.33155 0.23277 0.15399 67 2PX 0.22157 0.13735 0.07843 -0.05968 -0.18389 68 2PY 0.16837 -0.09196 0.17428 -0.04784 -0.01803 69 2PZ -0.10020 -0.13896 0.00935 0.03831 0.00357 70 3S -0.44139 -0.92126 0.90034 -0.42562 -0.64710 71 3PX -0.39461 -0.10086 0.04945 0.16750 0.32906 72 3PY -0.06789 0.19175 -0.29980 0.08376 0.22322 73 3PZ 0.17531 0.18830 -0.09272 -0.13688 0.14617 74 4XX 0.02060 0.00880 -0.06582 0.02139 -0.03518 75 4YY 0.08960 0.17689 0.00856 0.08726 0.05405 76 4ZZ -0.07307 -0.00057 -0.09460 -0.03885 0.08644 77 4XY 0.25596 -0.04597 0.05297 -0.08022 -0.16849 78 4XZ -0.08377 0.17399 -0.03970 0.09994 -0.10889 79 4YZ -0.06845 0.01522 -0.04330 0.16705 -0.14151 80 8 C 1S -0.00112 0.00133 -0.01905 0.01319 -0.00751 81 2S -0.28277 -0.11435 0.29319 -0.03762 -0.18260 82 2PX 0.10858 -0.05594 -0.18742 0.06057 0.01923 83 2PY 0.01489 0.06398 0.02684 -0.03800 0.05953 84 2PZ -0.04214 -0.01766 0.10366 -0.02987 -0.00705 85 3S 0.41265 0.30748 0.33097 -0.27294 0.28722 86 3PX -0.47208 -0.10226 0.56350 0.00182 -0.15070 87 3PY -0.23211 -0.07796 -0.01830 0.06282 -0.08668 88 3PZ -0.19378 0.08544 0.35638 -0.03580 0.13930 89 4XX 0.00103 -0.11663 0.02641 0.07143 0.02111 90 4YY -0.04599 0.12600 0.08935 0.02722 0.04529 91 4ZZ 0.07373 -0.01221 -0.14667 -0.06951 -0.07496 92 4XY 0.10754 -0.04909 -0.12033 -0.09370 -0.00920 93 4XZ -0.13498 -0.10764 0.22175 -0.12307 -0.09139 94 4YZ 0.04303 -0.10097 -0.22067 0.13340 0.02465 95 9 C 1S -0.00060 0.01475 -0.00630 0.00019 0.00458 96 2S -0.18435 0.46236 0.19431 -0.51113 0.22216 97 2PX -0.04828 -0.06406 0.13132 0.00052 -0.08242 98 2PY 0.06260 -0.08479 -0.04468 0.17098 -0.04147 99 2PZ 0.07041 0.05325 -0.12466 -0.05468 0.09140 100 3S 0.44591 -1.02478 -0.65743 0.76669 -0.39279 101 3PX 0.18204 0.21430 -0.51745 0.00228 0.05732 102 3PY -0.10498 0.39243 0.61868 -0.63324 0.20458 103 3PZ 0.04620 0.00505 0.13085 0.17982 -0.02567 104 4XX 0.04949 0.01192 -0.16379 0.04143 -0.02348 105 4YY 0.07489 0.08672 0.13784 -0.07737 0.10046 106 4ZZ -0.09547 -0.10974 0.00833 0.04526 -0.08268 107 4XY -0.17722 -0.05961 0.26641 0.04039 0.03971 108 4XZ -0.08093 -0.05836 0.16275 -0.13577 -0.05225 109 4YZ 0.01981 0.03243 -0.12964 -0.06053 0.09186 110 10 C 1S 0.00522 -0.00916 -0.01021 0.01042 0.00455 111 2S 0.16806 -0.05525 -0.45319 0.05702 0.13701 112 2PX 0.02960 0.00696 -0.03143 0.05756 0.02359 113 2PY 0.01973 0.05032 0.08767 -0.13726 -0.01523 114 2PZ -0.06789 0.00299 0.12945 -0.01371 -0.02537 115 3S -0.57499 0.51238 1.61129 -0.49581 0.01924 116 3PX -0.16710 -0.06264 0.23789 -0.06021 -0.04217 117 3PY 0.11734 0.02376 -0.72150 0.12812 0.02156 118 3PZ 0.43432 -0.10550 -0.72394 0.11074 0.06540 119 4XX -0.01747 -0.04590 -0.01142 0.14837 0.13769 120 4YY 0.03053 0.03548 -0.09950 -0.15870 -0.07041 121 4ZZ 0.00094 0.00197 0.12511 0.04460 -0.03687 122 4XY -0.07744 -0.07278 0.07085 0.17717 -0.00411 123 4XZ 0.00835 -0.01161 -0.03002 0.10571 -0.00936 124 4YZ 0.00852 0.22332 0.09765 -0.31404 0.15612 125 11 C 1S -0.00520 -0.00921 0.01018 0.01041 0.00455 126 2S -0.16794 -0.05683 0.45308 0.05711 0.13702 127 2PX -0.02966 0.00680 0.03146 0.05760 0.02363 128 2PY 0.01974 -0.05064 0.08742 0.13729 0.01525 129 2PZ 0.06789 0.00349 -0.12949 -0.01380 -0.02542 130 3S 0.57426 0.51810 -1.60960 -0.49639 0.01937 131 3PX 0.16723 -0.06168 -0.23825 -0.06022 -0.04215 132 3PY 0.11723 -0.02108 -0.72113 -0.12799 -0.02170 133 3PZ -0.43396 -0.10816 0.72382 0.11091 0.06527 134 4XX 0.01755 -0.04595 0.01131 0.14832 0.13781 135 4YY -0.03032 0.03493 0.09962 -0.15831 -0.07050 136 4ZZ -0.00121 0.00259 -0.12515 0.04428 -0.03687 137 4XY -0.07739 0.07257 0.07118 -0.17724 0.00398 138 4XZ -0.00833 -0.01183 0.02998 0.10602 -0.00931 139 4YZ 0.00850 -0.22368 0.09675 0.31411 -0.15607 140 12 C 1S 0.00056 0.01472 0.00634 0.00016 0.00458 141 2S 0.18385 0.46286 -0.19266 -0.51157 0.22217 142 2PX 0.04837 -0.06360 -0.13150 0.00057 -0.08237 143 2PY 0.06263 0.08497 -0.04428 -0.17097 0.04159 144 2PZ -0.07031 0.05277 0.12484 -0.05460 0.09139 145 3S -0.44392 -1.02658 0.65384 0.76831 -0.39281 146 3PX -0.18237 0.21246 0.51810 0.00228 0.05712 147 3PY -0.10451 -0.39462 0.61692 0.63380 -0.20461 148 3PZ -0.04664 0.00564 -0.13108 0.17934 -0.02595 149 4XX -0.04943 0.01140 0.16389 0.04158 -0.02341 150 4YY -0.07499 0.08716 -0.13770 -0.07746 0.10032 151 4ZZ 0.09560 -0.10974 -0.00862 0.04523 -0.08257 152 4XY -0.17724 0.05873 0.26638 -0.04056 -0.03986 153 4XZ 0.08125 -0.05790 -0.16295 -0.13563 -0.05213 154 4YZ 0.01981 -0.03205 -0.12965 0.06047 -0.09209 155 13 C 1S 0.00113 0.00129 0.01903 0.01322 -0.00750 156 2S 0.28297 -0.11315 -0.29356 -0.03728 -0.18246 157 2PX -0.10854 -0.05658 0.18728 0.06060 0.01917 158 2PY 0.01498 -0.06408 0.02655 0.03796 -0.05953 159 2PZ 0.04212 -0.01728 -0.10365 -0.02990 -0.00703 160 3S -0.41350 0.30785 -0.32963 -0.27465 0.28683 161 3PX 0.47241 -0.10036 -0.56392 0.00210 -0.15031 162 3PY -0.23199 0.07805 -0.01819 -0.06316 0.08670 163 3PZ 0.19379 0.08649 -0.35610 -0.03604 0.13949 164 4XX -0.00098 -0.11655 -0.02658 0.07145 0.02108 165 4YY 0.04596 0.12638 -0.08931 0.02704 0.04527 166 4ZZ -0.07375 -0.01280 0.14678 -0.06936 -0.07493 167 4XY 0.10751 0.04945 -0.12044 0.09358 0.00913 168 4XZ 0.13519 -0.10694 -0.22193 -0.12305 -0.09134 169 4YZ 0.04285 0.10160 -0.22014 -0.13347 -0.02470 170 14 H 1S 0.07540 0.12380 -0.18212 0.04383 0.00669 171 2S 0.14414 -0.06780 -0.17572 0.03195 0.00150 172 15 H 1S -0.10089 -0.03075 -0.15745 0.11871 -0.04982 173 2S 0.03333 -0.01694 -0.14291 0.11895 -0.03521 174 16 H 1S 0.10090 -0.03135 0.15724 0.11878 -0.04970 175 2S -0.03335 -0.01750 0.14279 0.11888 -0.03529 176 17 H 1S 0.07784 -0.02809 -0.01529 0.12865 0.04181 177 2S 0.10567 -0.02517 -0.16152 -0.00546 0.01928 178 18 H 1S 0.04999 -0.17424 0.03540 0.27005 -0.08760 179 2S 0.11071 -0.01293 -0.22742 -0.09445 0.00312 180 19 H 1S -0.04996 -0.17413 -0.03601 0.26991 -0.08768 181 2S -0.11068 -0.01385 0.22746 -0.09448 0.00312 182 20 H 1S -0.15466 -0.25800 0.15199 -0.24803 0.08959 183 2S -0.16021 -0.21215 0.30006 -0.08296 -0.01807 184 21 H 1S 0.15537 -0.25749 -0.15225 -0.24805 0.08965 185 2S 0.16070 -0.21101 -0.30052 -0.08283 -0.01800 186 22 H 1S -0.07554 0.12328 0.18227 0.04389 0.00663 187 2S -0.14410 -0.06830 0.17560 0.03203 0.00141 188 23 H 1S -0.07780 -0.02816 0.01514 0.12858 0.04173 189 2S -0.10556 -0.02582 0.16140 -0.00552 0.01916 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09870 2.11352 2.18112 2.18356 1 1 C 1S 0.01869 -0.00001 0.00405 0.00022 -0.03082 2 2S 0.03164 0.00005 -0.22087 0.00318 -0.42997 3 2PX -0.05190 0.00007 -0.08211 0.00005 0.00034 4 2PY 0.00007 -0.03414 0.00007 0.05468 0.00040 5 2PZ 0.01733 -0.00001 0.03870 -0.00004 0.00802 6 3S -0.51551 0.00036 0.03359 -0.00764 1.07773 7 3PX 0.07734 -0.00016 0.42145 -0.00484 0.65754 8 3PY -0.00001 0.09456 -0.00008 0.02374 0.00011 9 3PZ 0.25754 -0.00013 0.06357 0.00321 -0.43072 10 4XX -0.00204 -0.00012 0.11703 -0.00286 0.36802 11 4YY 0.11682 -0.00006 0.18331 -0.00211 0.27624 12 4ZZ -0.11571 0.00019 -0.30248 0.00498 -0.64654 13 4XY -0.00020 -0.01994 -0.00015 -0.21486 -0.00169 14 4XZ -0.14265 0.00011 -0.25574 0.00148 -0.20797 15 4YZ -0.00003 -0.23857 0.00014 -0.44898 -0.00327 16 2 C 1S 0.00579 0.02897 0.00780 0.02849 0.02965 17 2S 0.00936 0.76621 -0.02302 0.45577 0.64414 18 2PX 0.09165 0.11822 -0.03418 -0.15824 -0.04853 19 2PY 0.00983 0.02276 0.03314 0.03264 -0.21234 20 2PZ -0.02804 0.09478 -0.00264 0.19402 0.08758 21 3S -0.25128 -2.89677 -0.16453 -1.88859 -0.68253 22 3PX -0.25261 0.02038 0.13994 0.99409 0.26439 23 3PY -0.14611 0.70182 -0.10212 1.05720 0.45560 24 3PZ 0.13705 -1.04024 -0.05204 -1.16151 -0.55376 25 4XX 0.00958 -0.16378 0.00853 -0.06355 0.16190 26 4YY 0.01780 -0.00201 0.04619 0.00536 -0.24314 27 4ZZ -0.03201 0.03727 -0.02898 0.09671 0.08524 28 4XY -0.06315 -0.14663 -0.05364 -0.18371 -0.08562 29 4XZ -0.01774 -0.17455 0.13943 0.41910 0.15178 30 4YZ 0.10746 -0.08407 -0.01973 -0.15614 -0.10996 31 3 C 1S 0.00577 -0.02899 0.00779 -0.02893 0.02920 32 2S 0.00870 -0.76622 -0.02281 -0.46541 0.63678 33 2PX 0.09160 -0.11824 -0.03416 0.15888 -0.04623 34 2PY -0.00976 0.02286 -0.03309 0.02936 0.21289 35 2PZ -0.02815 -0.09481 -0.00260 -0.19531 0.08459 36 3S -0.24815 2.89698 -0.16500 1.89874 -0.65209 37 3PX -0.25345 -0.02036 0.14003 -0.99793 0.24940 38 3PY 0.14710 0.70171 0.10198 1.06399 -0.43903 39 3PZ 0.13862 1.04006 -0.05240 1.16940 -0.53544 40 4XX 0.00967 0.16377 0.00843 0.06104 0.16294 41 4YY 0.01785 0.00179 0.04628 -0.00164 -0.24309 42 4ZZ -0.03201 -0.03703 -0.02903 -0.09796 0.08366 43 4XY 0.06311 -0.14667 0.05375 -0.18504 0.08289 44 4XZ -0.01763 0.17451 0.13927 -0.42111 0.14549 45 4YZ -0.10750 -0.08398 0.01973 -0.15764 0.10764 46 4 H 1S 0.22848 -0.00015 0.24628 -0.00040 0.05337 47 2S 0.11577 -0.00011 0.09582 0.00043 -0.06390 48 5 H 1S 0.04599 -0.00010 0.11357 -0.00248 0.31266 49 2S -0.04623 0.00002 -0.02925 0.00015 -0.02082 50 6 O 1S 0.00553 0.00817 0.00315 0.02023 0.01587 51 2S -0.23147 0.33220 -0.12556 -0.13868 -0.13079 52 2PX -0.02395 0.08158 0.09796 -0.11887 0.04602 53 2PY -0.05007 0.03854 -0.07336 -0.09752 -0.11848 54 2PZ 0.01683 0.01095 -0.01535 0.13628 -0.04451 55 3S 0.32591 -1.10293 0.16971 -0.59919 0.03023 56 3PX -0.00465 -0.45915 -0.07992 -0.11563 0.23608 57 3PY 0.07814 -0.17819 0.05988 -0.03160 0.03095 58 3PZ -0.03398 0.04627 -0.07417 -0.14771 -0.00068 59 4XX 0.09930 0.04738 0.09356 0.17919 0.19091 60 4YY -0.07670 0.12080 -0.02468 -0.04103 -0.01816 61 4ZZ -0.07094 -0.02972 -0.08829 -0.12962 -0.15198 62 4XY -0.06362 -0.01703 -0.07972 -0.13594 0.01667 63 4XZ 0.01970 -0.05397 0.03843 -0.16380 0.15338 64 4YZ -0.03517 -0.11071 -0.03175 -0.27208 -0.04532 65 7 O 1S 0.00550 -0.00817 0.00315 -0.02047 0.01555 66 2S -0.23178 -0.33196 -0.12533 0.14097 -0.12877 67 2PX -0.02413 -0.08169 0.09790 0.11822 0.04774 68 2PY 0.04997 0.03846 0.07319 -0.09938 0.11692 69 2PZ 0.01686 -0.01092 -0.01535 -0.13567 -0.04654 70 3S 0.32751 1.10260 0.16935 0.59807 0.03998 71 3PX -0.00396 0.45937 -0.07991 0.11208 0.23805 72 3PY -0.07828 -0.17806 -0.05969 -0.03094 -0.03151 73 3PZ -0.03418 -0.04632 -0.07418 0.14772 0.00144 74 4XX 0.09921 -0.04755 0.09365 -0.18198 0.18827 75 4YY -0.07688 -0.12073 -0.02470 0.04142 -0.01761 76 4ZZ -0.07083 0.02988 -0.08824 0.13184 -0.15006 77 4XY 0.06346 -0.01716 0.07967 -0.13576 -0.01872 78 4XZ 0.01990 0.05388 0.03852 0.16157 0.15594 79 4YZ 0.03509 -0.11073 0.03184 -0.27274 0.04131 80 8 C 1S 0.02150 0.01306 -0.00923 0.01406 0.00391 81 2S -0.34226 0.04341 -0.06385 0.29251 0.12845 82 2PX 0.08344 0.04461 -0.00271 -0.05928 -0.01249 83 2PY 0.08848 0.04301 0.01182 -0.00999 -0.03262 84 2PZ -0.11464 -0.02511 0.03439 0.01127 0.00210 85 3S -0.23203 -0.72946 0.22014 -0.72291 -0.16820 86 3PX -0.28067 0.20152 0.15638 0.30189 0.02147 87 3PY -0.19483 0.09873 -0.03534 0.25741 0.09213 88 3PZ -0.14595 -0.12916 0.42344 -0.00382 -0.19084 89 4XX -0.08173 -0.03338 0.28293 -0.01170 -0.23836 90 4YY 0.25251 -0.07670 -0.02928 0.03511 -0.02194 91 4ZZ -0.09725 0.12670 -0.28086 -0.05608 0.25385 92 4XY -0.27449 0.19864 0.16400 -0.08683 -0.06659 93 4XZ -0.16623 0.11198 -0.19490 0.05780 0.09896 94 4YZ -0.15356 0.08853 0.29399 -0.08319 -0.05611 95 9 C 1S -0.01124 -0.02606 0.00400 -0.00975 -0.00965 96 2S -0.18374 -0.37275 -0.02303 -0.02518 -0.20608 97 2PX -0.08778 0.08555 -0.05779 0.05840 0.05281 98 2PY -0.02340 -0.05565 0.03389 -0.01852 0.04084 99 2PZ 0.17738 0.06328 0.09826 -0.07543 -0.08171 100 3S 0.92292 1.45971 -0.02979 0.20501 0.36839 101 3PX 0.21485 -0.33245 -0.21371 -0.09723 -0.12319 102 3PY -0.52844 -0.37173 0.22157 0.00059 -0.18638 103 3PZ 0.11617 -0.30994 -0.10737 0.15493 0.08929 104 4XX 0.35907 0.22527 -0.07118 -0.01151 -0.09774 105 4YY -0.18785 -0.14093 0.13520 0.02325 0.01673 106 4ZZ -0.09840 -0.00989 -0.08603 -0.01890 0.09488 107 4XY -0.17900 0.11092 0.08089 0.05611 0.13073 108 4XZ -0.04878 0.24293 -0.06874 -0.04799 0.00436 109 4YZ -0.06544 0.28364 0.07440 -0.05258 0.06098 110 10 C 1S 0.02662 0.00196 0.00621 -0.01254 -0.00535 111 2S 0.33957 0.27204 0.33421 -0.21269 -0.22946 112 2PX 0.00509 0.02691 0.01679 -0.00061 0.01298 113 2PY -0.08343 -0.04649 -0.14005 0.00314 0.03827 114 2PZ -0.04521 -0.14350 -0.03896 0.06351 0.04064 115 3S -0.86991 -0.87707 -0.15044 0.61009 -0.03602 116 3PX -0.17031 -0.03734 0.03075 0.03681 0.03213 117 3PY 0.02475 0.07590 0.18896 -0.36424 -0.16655 118 3PZ 0.54198 0.35512 0.12193 -0.17873 -0.16786 119 4XX 0.23717 0.08437 0.23561 -0.01517 -0.00717 120 4YY -0.02870 0.10270 -0.29323 -0.02211 0.03602 121 4ZZ -0.17636 -0.13776 0.10165 0.02620 -0.01690 122 4XY 0.00494 0.06091 0.03384 -0.08964 0.07585 123 4XZ 0.20487 0.23131 -0.11752 -0.02007 0.08762 124 4YZ 0.11639 0.04078 0.09892 -0.01311 -0.15321 125 11 C 1S 0.02663 -0.00198 0.00621 0.01261 -0.00516 126 2S 0.33946 -0.27212 0.33422 0.21613 -0.22630 127 2PX 0.00510 -0.02688 0.01682 0.00045 0.01296 128 2PY 0.08333 -0.04638 0.14005 0.00371 -0.03822 129 2PZ -0.04516 0.14351 -0.03905 -0.06416 0.03976 130 3S -0.86967 0.87761 -0.15014 -0.60932 -0.04497 131 3PX -0.17047 0.03752 0.03093 -0.03743 0.03173 132 3PY -0.02451 0.07560 -0.18866 -0.36670 0.16088 133 3PZ 0.54207 -0.35552 0.12167 0.18136 -0.16547 134 4XX 0.23703 -0.08430 0.23558 0.01530 -0.00697 135 4YY -0.02885 -0.10291 -0.29325 0.02152 0.03644 136 4ZZ -0.17611 0.13792 0.10173 -0.02592 -0.01738 137 4XY -0.00484 0.06066 -0.03411 -0.08852 -0.07714 138 4XZ 0.20464 -0.23159 -0.11743 0.01877 0.08791 139 4YZ -0.11653 0.04110 -0.09872 -0.01538 0.15297 140 12 C 1S -0.01122 0.02609 0.00400 0.00991 -0.00948 141 2S -0.18367 0.37275 -0.02307 0.02837 -0.20554 142 2PX -0.08792 -0.08552 -0.05774 -0.05919 0.05191 143 2PY 0.02336 -0.05578 -0.03382 -0.01790 -0.04115 144 2PZ 0.17740 -0.06338 0.09825 0.07660 -0.08055 145 3S 0.92217 -1.46052 -0.03001 -0.21107 0.36471 146 3PX 0.21535 0.33202 -0.21407 0.09908 -0.12155 147 3PY 0.52824 -0.37201 -0.22180 -0.00230 0.18622 148 3PZ 0.11618 0.31012 -0.10731 -0.15608 0.08682 149 4XX 0.35890 -0.22550 -0.07116 0.01285 -0.09763 150 4YY -0.18759 0.14137 0.13510 -0.02338 0.01638 151 4ZZ -0.09851 0.00963 -0.08595 0.01747 0.09522 152 4XY 0.17902 0.11061 -0.08089 0.05795 -0.12981 153 4XZ -0.04906 -0.24303 -0.06863 0.04785 0.00502 154 4YZ 0.06574 0.28351 -0.07458 -0.05174 -0.06161 155 13 C 1S 0.02147 -0.01308 -0.00924 -0.01413 0.00370 156 2S -0.34265 -0.04318 -0.06390 -0.29448 0.12420 157 2PX 0.08348 -0.04468 -0.00272 0.05943 -0.01163 158 2PY -0.08853 0.04311 -0.01181 -0.01051 0.03249 159 2PZ -0.11459 0.02518 0.03439 -0.01128 0.00193 160 3S -0.23056 0.72981 0.22046 0.72575 -0.15756 161 3PX -0.28115 -0.20122 0.15638 -0.30230 0.01695 162 3PY 0.19534 0.09863 0.03549 0.25870 -0.08838 163 3PZ -0.14604 0.12950 0.42362 0.00648 -0.19061 164 4XX -0.08158 0.03365 0.28289 0.01505 -0.23814 165 4YY 0.25264 0.07653 -0.02952 -0.03484 -0.02238 166 4ZZ -0.09751 -0.12688 -0.28057 0.05256 0.25454 167 4XY 0.27457 0.19833 -0.16414 -0.08775 0.06545 168 4XZ -0.16655 -0.11211 -0.19477 -0.05926 0.09792 169 4YZ 0.15347 0.08809 -0.29411 -0.08392 0.05508 170 14 H 1S 0.31278 -0.06347 -0.25213 0.03018 0.12840 171 2S 0.07923 0.07991 -0.08664 -0.07620 0.01690 172 15 H 1S 0.11455 0.05353 -0.14771 -0.02700 0.01509 173 2S 0.15961 -0.08825 -0.08752 -0.03760 0.01501 174 16 H 1S 0.11434 -0.05365 -0.14770 0.02674 0.01552 175 2S 0.15976 0.08814 -0.08762 0.03742 0.01554 176 17 H 1S -0.03992 0.01026 0.38492 -0.04689 -0.18817 177 2S -0.01015 -0.01253 0.04942 -0.05436 -0.01529 178 18 H 1S 0.05691 -0.15339 -0.10675 0.02022 0.17829 179 2S -0.12335 0.05431 -0.00363 -0.06332 0.03054 180 19 H 1S 0.05713 0.15336 -0.10687 -0.02288 0.17797 181 2S -0.12331 -0.05424 -0.00376 0.06278 0.03146 182 20 H 1S 0.16252 0.01976 0.03470 0.15651 -0.06179 183 2S 0.11926 0.14106 0.01678 0.49226 -0.22043 184 21 H 1S 0.16234 -0.01998 0.03473 -0.15577 -0.06423 185 2S 0.11891 -0.14116 0.01685 -0.48889 -0.22795 186 22 H 1S 0.31283 0.06312 -0.25218 -0.03198 0.12801 187 2S 0.07927 -0.08004 -0.08667 0.07592 0.01802 188 23 H 1S -0.03987 -0.00997 0.38495 0.04953 -0.18752 189 2S -0.01007 0.01259 0.04938 0.05451 -0.01455 151 152 153 154 155 V V V V V Eigenvalues -- 2.23787 2.26189 2.27838 2.27963 2.31628 1 1 C 1S 0.00000 -0.02078 0.00176 -0.00001 0.00000 2 2S -0.00017 -0.16466 -0.25955 -0.00113 -0.00001 3 2PX -0.00005 0.04678 -0.09827 -0.00035 -0.00005 4 2PY -0.01187 0.00000 0.00004 -0.00298 0.00323 5 2PZ 0.00001 0.00916 0.03894 0.00017 -0.00007 6 3S 0.00018 0.59085 0.04918 0.00059 -0.00019 7 3PX 0.00018 0.13813 0.11416 0.00049 0.00048 8 3PY 0.02066 -0.00003 -0.00012 0.01966 -0.07503 9 3PZ -0.00001 -0.51247 -0.30137 -0.00171 0.00088 10 4XX -0.00004 0.09989 -0.16111 -0.00062 0.00051 11 4YY 0.00013 0.13355 0.16238 0.00071 -0.00003 12 4ZZ -0.00006 -0.25384 0.02103 -0.00003 -0.00038 13 4XY -0.06849 -0.00011 -0.00018 0.02979 0.01232 14 4XZ -0.00018 -0.12069 -0.41623 -0.00185 0.00061 15 4YZ -0.30601 -0.00030 -0.00066 0.18094 0.26796 16 2 C 1S -0.01491 0.00344 0.01774 0.01608 -0.00400 17 2S -0.27092 0.31895 0.13418 0.31357 0.15455 18 2PX 0.02206 -0.03497 0.07140 -0.03298 -0.05142 19 2PY -0.03740 -0.14637 -0.10810 0.01022 -0.00850 20 2PZ -0.05489 0.06939 -0.01730 0.03491 0.07475 21 3S 0.86863 -0.06545 -0.33165 -1.37888 -0.27279 22 3PX -0.17218 0.29286 0.21338 0.07836 0.39848 23 3PY -0.17912 0.40579 0.11553 0.43325 0.34130 24 3PZ 0.28314 -0.23769 -0.05154 -0.47069 -0.22100 25 4XX 0.07142 0.00677 -0.28053 -0.07956 -0.09060 26 4YY 0.03115 -0.19628 -0.10433 -0.01339 0.01294 27 4ZZ -0.09122 0.16513 0.43008 0.05362 0.04832 28 4XY -0.17024 0.08216 0.13926 0.15469 0.14709 29 4XZ -0.19330 0.05473 0.02457 -0.02646 0.22288 30 4YZ -0.09560 -0.03728 0.00735 0.13044 0.07090 31 3 C 1S 0.01493 0.00346 0.01788 -0.01593 0.00403 32 2S 0.27106 0.31932 0.13705 -0.31194 -0.15401 33 2PX -0.02203 -0.03498 0.07107 0.03351 0.05180 34 2PY -0.03732 0.14633 0.10798 0.01135 -0.00859 35 2PZ 0.05487 0.06936 -0.01691 -0.03491 -0.07488 36 3S -0.86904 -0.06729 -0.34455 1.37602 0.27165 37 3PX 0.17227 0.29280 0.21480 -0.07614 -0.39926 38 3PY -0.17916 -0.40624 -0.12027 0.43164 0.34149 39 3PZ -0.28311 -0.23794 -0.05625 0.46978 0.22014 40 4XX -0.07156 0.00661 -0.28135 0.07712 0.09100 41 4YY -0.03129 -0.19635 -0.10449 0.01227 -0.01245 42 4ZZ 0.09155 0.16527 0.43065 -0.04971 -0.04954 43 4XY -0.17025 -0.08253 -0.14043 0.15335 0.14762 44 4XZ 0.19332 0.05455 0.02427 0.02669 -0.22277 45 4YZ -0.09560 0.03704 -0.00827 0.13041 0.07127 46 4 H 1S 0.00012 -0.03669 0.21400 0.00086 -0.00018 47 2S 0.00000 -0.19296 -0.14145 -0.00079 0.00061 48 5 H 1S 0.00002 0.17703 0.00077 0.00010 0.00011 49 2S -0.00001 0.09271 0.15904 0.00079 -0.00037 50 6 O 1S -0.01238 0.00449 -0.00623 0.00399 0.01620 51 2S 0.03720 -0.00432 -0.18412 0.11809 -0.13082 52 2PX 0.06418 0.03333 0.06783 0.03218 -0.09265 53 2PY 0.05305 -0.03827 -0.05798 -0.02403 -0.06831 54 2PZ -0.02209 -0.04148 -0.02300 0.01152 0.02149 55 3S 0.28067 -0.04872 0.43991 -0.47242 -0.11630 56 3PX 0.01135 0.09502 0.00257 -0.18759 0.12772 57 3PY -0.01959 0.01185 0.15717 -0.03024 0.01883 58 3PZ -0.11916 0.05825 -0.08982 0.06418 0.08282 59 4XX 0.02294 -0.11592 -0.39503 -0.04901 0.02144 60 4YY -0.06196 -0.00229 -0.03084 0.08220 0.00990 61 4ZZ 0.02286 0.12388 0.36642 -0.01194 -0.00406 62 4XY -0.08453 0.00375 -0.07895 0.07048 0.08458 63 4XZ 0.15832 -0.00732 -0.30304 -0.16446 -0.12817 64 4YZ -0.12144 0.04161 0.14726 0.05337 0.12160 65 7 O 1S 0.01238 0.00449 -0.00618 -0.00404 -0.01625 66 2S -0.03733 -0.00401 -0.18303 -0.11962 0.13089 67 2PX -0.06414 0.03340 0.06802 -0.03159 0.09275 68 2PY 0.05314 0.03825 0.05812 -0.02352 -0.06822 69 2PZ 0.02210 -0.04151 -0.02290 -0.01176 -0.02140 70 3S -0.28058 -0.04942 0.43537 0.47609 0.11681 71 3PX -0.01132 0.09474 0.00095 0.18772 -0.12765 72 3PY -0.01965 -0.01179 -0.15673 -0.03157 0.01853 73 3PZ 0.11902 0.05850 -0.08923 -0.06482 -0.08324 74 4XX -0.02313 -0.11605 -0.39536 0.04545 -0.02023 75 4YY 0.06197 -0.00207 -0.03010 -0.08251 -0.01004 76 4ZZ -0.02270 0.12385 0.36629 0.01532 0.00261 77 4XY -0.08447 -0.00396 0.07835 0.07114 0.08425 78 4XZ -0.15851 -0.00757 -0.30439 0.16190 0.12868 79 4YZ -0.12153 -0.04191 -0.14769 0.05203 0.12272 80 8 C 1S 0.02876 0.01042 -0.00135 0.03964 0.00483 81 2S 0.20243 0.03196 -0.03683 0.26115 -0.17573 82 2PX 0.04030 0.03758 -0.00652 0.06888 -0.02004 83 2PY -0.01779 -0.02679 0.00351 0.02149 0.07968 84 2PZ -0.05588 0.02818 -0.00732 -0.06291 0.00312 85 3S -1.56581 -0.13114 0.10399 -2.23607 0.71199 86 3PX -0.03483 0.09380 -0.07387 0.37501 -0.17412 87 3PY 0.42512 0.03937 0.02125 0.42847 0.10931 88 3PZ -0.23678 -0.12525 0.01297 -0.53010 -0.13450 89 4XX 0.11328 0.39956 -0.11314 0.26678 0.02157 90 4YY -0.04742 0.01878 -0.00715 -0.08573 -0.17330 91 4ZZ -0.08146 -0.38882 0.13252 -0.18290 0.23175 92 4XY -0.19849 0.12605 -0.07441 -0.24129 -0.15664 93 4XZ -0.18568 0.08534 -0.06151 0.08915 0.19401 94 4YZ -0.20776 0.03086 -0.02652 -0.28726 -0.10577 95 9 C 1S -0.00557 0.00534 0.00979 -0.03396 0.00915 96 2S -0.41156 0.13977 -0.07257 -0.39102 0.43296 97 2PX -0.01150 0.03072 -0.00398 0.00375 -0.00156 98 2PY 0.10848 0.00025 0.03916 0.01212 -0.07817 99 2PZ 0.01855 -0.06487 -0.00298 0.10895 -0.08151 100 3S 1.18185 -0.46977 -0.09826 2.70751 -1.26042 101 3PX 0.48276 0.32914 -0.09250 0.41656 0.13284 102 3PY -0.98485 -0.22330 -0.00952 -1.54174 0.75060 103 3PZ 0.20268 0.05055 -0.01255 0.05321 0.20768 104 4XX 0.17424 0.21881 0.03570 0.36118 -0.07818 105 4YY -0.23220 -0.31224 0.10393 -0.07204 0.01473 106 4ZZ 0.10863 0.07316 -0.10066 -0.20797 -0.01509 107 4XY -0.24439 -0.18473 0.12495 -0.10197 -0.23951 108 4XZ 0.04081 0.05022 -0.06669 -0.00080 0.11000 109 4YZ -0.18040 -0.17612 0.04669 -0.05650 0.06850 110 10 C 1S 0.00648 -0.00848 -0.00436 0.02783 -0.00797 111 2S 0.14729 -0.39053 0.04619 0.38695 -0.16244 112 2PX -0.02346 -0.01862 0.03599 0.07394 -0.01212 113 2PY -0.03851 0.09386 -0.00173 0.07272 -0.00407 114 2PZ 0.03573 0.09694 -0.04319 -0.05681 -0.06058 115 3S -1.50275 0.43194 0.07087 -2.98709 1.41834 116 3PX -0.45552 -0.09532 0.02149 -0.60548 -0.09517 117 3PY 0.53593 -0.04613 0.06765 1.03425 -0.66601 118 3PZ 0.43817 -0.26969 0.04288 1.62270 -0.77861 119 4XX -0.25691 -0.27280 0.05444 0.15030 -0.08143 120 4YY -0.02058 0.19205 -0.01769 -0.07048 0.03905 121 4ZZ 0.20385 0.09465 -0.04908 -0.11183 0.12648 122 4XY 0.19421 -0.04907 0.06223 -0.39484 0.33776 123 4XZ 0.20496 0.14932 -0.11345 0.06583 0.35464 124 4YZ 0.02494 -0.02034 -0.03431 -0.03794 0.18196 125 11 C 1S -0.00647 -0.00844 -0.00414 -0.02788 0.00771 126 2S -0.14696 -0.39010 0.04932 -0.38713 0.15900 127 2PX 0.02345 -0.01855 0.03660 -0.07366 0.01338 128 2PY -0.03841 -0.09395 0.00114 0.07267 -0.00664 129 2PZ -0.03578 0.09695 -0.04366 0.05655 0.06087 130 3S 1.50222 0.42801 0.04619 2.98827 -1.41131 131 3PX 0.45574 -0.09610 0.01608 0.60583 0.09790 132 3PY 0.53553 0.04465 -0.07605 1.03285 -0.66433 133 3PZ -0.43815 -0.26755 0.05613 -1.62319 0.77619 134 4XX 0.25724 -0.27251 0.05544 -0.15043 0.08103 135 4YY 0.02028 0.19190 -0.01821 0.07068 -0.03491 136 4ZZ -0.20386 0.09449 -0.04983 0.11172 -0.13117 137 4XY 0.19405 0.04983 -0.05925 -0.39515 0.33415 138 4XZ -0.20499 0.14931 -0.11244 -0.06628 -0.36112 139 4YZ 0.02494 0.02031 0.03459 -0.03757 0.18240 140 12 C 1S 0.00557 0.00528 0.00951 0.03405 -0.00902 141 2S 0.41132 0.13922 -0.07585 0.39059 -0.43222 142 2PX 0.01152 0.03070 -0.00390 -0.00370 0.00150 143 2PY 0.10841 -0.00032 -0.03926 0.01173 -0.07773 144 2PZ -0.01856 -0.06469 -0.00216 -0.10909 0.08078 145 3S -1.18138 -0.46603 -0.07568 -2.70901 1.25401 146 3PX -0.48322 0.32975 -0.08876 -0.41712 -0.13586 147 3PY -0.98477 0.22528 0.02259 -1.54129 0.74684 148 3PZ -0.20217 0.05049 -0.01178 -0.05257 -0.20953 149 4XX -0.17452 0.21929 0.03880 -0.36076 0.08485 150 4YY 0.23237 -0.31221 0.10311 0.07242 -0.01465 151 4ZZ -0.10845 0.07273 -0.10228 0.20746 0.00833 152 4XY -0.24431 0.18466 -0.12389 -0.10252 -0.24516 153 4XZ -0.04070 0.05016 -0.06648 0.00046 -0.11480 154 4YZ -0.18069 0.17644 -0.04623 -0.05661 0.07063 155 13 C 1S -0.02876 0.01047 -0.00100 -0.03963 -0.00501 156 2S -0.20258 0.03236 -0.03447 -0.26143 0.17771 157 2PX -0.04031 0.03768 -0.00598 -0.06890 0.02001 158 2PY -0.01781 0.02678 -0.00371 0.02150 0.08083 159 2PZ 0.05587 0.02812 -0.00787 0.06287 -0.00293 160 3S 1.56601 -0.13411 0.08456 2.23668 -0.71039 161 3PX 0.03481 0.09425 -0.07076 -0.37540 0.17191 162 3PY 0.42522 -0.03984 -0.02521 0.42857 0.10861 163 3PZ 0.23665 -0.12592 0.00842 0.52983 0.13393 164 4XX -0.11361 0.39991 -0.11084 -0.26731 -0.01829 165 4YY 0.04737 0.01872 -0.00793 0.08559 0.16980 166 4ZZ 0.08187 -0.38913 0.13098 0.18373 -0.23232 167 4XY -0.19826 -0.12585 0.07656 -0.24083 -0.15672 168 4XZ 0.18566 0.08552 -0.06083 -0.08950 -0.19433 169 4YZ -0.20787 -0.03082 0.02932 -0.28708 -0.10365 170 14 H 1S 0.21154 -0.23810 0.09401 0.07647 -0.00376 171 2S 0.02529 0.05139 0.00422 0.05066 -0.07090 172 15 H 1S 0.20470 0.25671 -0.03046 0.10114 -0.07063 173 2S 0.22833 0.13034 0.00870 0.32832 -0.13353 174 16 H 1S -0.20484 0.25677 -0.02945 -0.10102 0.07129 175 2S -0.22835 0.13079 0.01147 -0.32809 0.13199 176 17 H 1S -0.06424 0.21084 -0.07375 -0.05473 0.27810 177 2S -0.03946 -0.12924 -0.01774 -0.00648 0.07722 178 18 H 1S -0.02361 -0.00369 -0.00559 0.13791 -0.13554 179 2S 0.16869 0.03390 -0.05174 0.46564 -0.18477 180 19 H 1S 0.02367 -0.00347 -0.00458 -0.13795 0.13541 181 2S -0.16873 0.03452 -0.04787 -0.46598 0.18535 182 20 H 1S 0.04532 -0.13344 -0.10056 -0.01189 0.03295 183 2S -0.06021 -0.12917 0.02192 0.07197 0.17642 184 21 H 1S -0.04532 -0.13351 -0.10042 0.01081 -0.03284 185 2S 0.06029 -0.12922 0.02297 -0.07203 -0.17661 186 22 H 1S -0.21140 -0.23803 0.09478 -0.07600 0.00307 187 2S -0.02533 0.05155 0.00459 -0.05059 0.07256 188 23 H 1S 0.06418 0.21068 -0.07409 0.05444 -0.27918 189 2S 0.03948 -0.12926 -0.01784 0.00617 -0.07761 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41458 2.44862 2.45988 1 1 C 1S -0.00061 0.00000 0.00000 0.01084 -0.00769 2 2S 0.01225 0.00006 0.00002 -0.07474 -0.05396 3 2PX 0.00232 0.00003 0.00001 -0.07594 0.00551 4 2PY -0.00002 -0.00338 -0.03743 -0.00001 0.00010 5 2PZ -0.00927 0.00000 0.00000 0.01253 0.00979 6 3S -0.01721 0.00000 -0.00001 -0.27374 0.26665 7 3PX 0.04709 -0.00001 0.00000 0.04684 -0.01709 8 3PY 0.00069 0.00969 -0.00783 -0.00003 0.00001 9 3PZ 0.09394 0.00007 0.00003 0.08547 -0.16282 10 4XX 0.06669 0.00000 -0.00005 0.29316 -0.46606 11 4YY -0.00070 0.00001 0.00000 -0.02661 0.07582 12 4ZZ -0.05715 -0.00002 0.00006 -0.24164 0.40519 13 4XY -0.00010 -0.08080 -0.05167 -0.00007 -0.00025 14 4XZ 0.08225 0.00003 -0.00006 0.31892 -0.50257 15 4YZ -0.00238 -0.23682 -0.05662 -0.00006 -0.00037 16 2 C 1S 0.00093 -0.00844 0.00472 0.00021 0.01219 17 2S 0.03776 -0.36745 -0.19146 -0.20372 0.13052 18 2PX 0.01708 0.01826 0.02791 -0.02979 -0.03604 19 2PY 0.00434 -0.02382 -0.00946 0.04397 -0.06353 20 2PZ -0.00531 -0.07999 -0.06933 -0.02476 0.00188 21 3S -0.05641 1.19284 0.22247 0.17333 -0.29311 22 3PX -0.05632 -0.19464 -0.02666 0.07207 0.09049 23 3PY -0.00856 -0.59570 -0.14965 -0.01992 0.03996 24 3PZ -0.04494 0.36007 0.08330 0.10430 -0.26731 25 4XX 0.03494 0.12209 0.08443 -0.14917 0.21422 26 4YY 0.02143 0.01841 -0.00077 0.06701 -0.04095 27 4ZZ -0.07752 -0.06556 -0.03469 0.15132 -0.17593 28 4XY -0.03794 -0.06444 -0.01436 0.02636 -0.02669 29 4XZ -0.00090 -0.09729 -0.02501 -0.08352 0.13323 30 4YZ -0.02169 0.01511 0.01855 0.00579 -0.03136 31 3 C 1S 0.00086 0.00843 -0.00473 0.00022 0.01217 32 2S 0.04039 0.36744 0.19144 -0.20333 0.12915 33 2PX 0.01620 -0.01833 -0.02792 -0.02981 -0.03568 34 2PY -0.00415 -0.02384 -0.00945 -0.04398 0.06333 35 2PZ -0.00402 0.08002 0.06933 -0.02470 0.00157 36 3S -0.06076 -1.19271 -0.22241 0.17193 -0.29047 37 3PX -0.04937 0.19455 0.02660 0.07223 0.09022 38 3PY 0.00271 -0.59568 -0.14967 0.01938 -0.04026 39 3PZ -0.04865 -0.35998 -0.08330 0.10382 -0.26501 40 4XX 0.03335 -0.12192 -0.08436 -0.14932 0.21486 41 4YY 0.02172 -0.01841 0.00078 0.06702 -0.04128 42 4ZZ -0.07673 0.06539 0.03461 0.15139 -0.17598 43 4XY 0.03534 -0.06433 -0.01432 -0.02652 0.02808 44 4XZ 0.00309 0.09723 0.02499 -0.08359 0.13369 45 4YZ 0.02047 0.01512 0.01857 -0.00591 0.03308 46 4 H 1S -0.02870 0.00000 0.00004 -0.16009 0.26470 47 2S 0.06644 0.00002 -0.00001 0.15913 -0.19537 48 5 H 1S 0.02406 0.00000 -0.00004 0.21026 -0.31985 49 2S -0.04659 -0.00004 0.00000 -0.07596 0.17239 50 6 O 1S -0.00201 -0.00997 -0.00039 -0.00027 -0.00141 51 2S 0.00767 0.05955 0.09276 -0.04560 -0.07396 52 2PX 0.00208 0.06183 0.03365 0.03637 -0.04355 53 2PY -0.00468 0.02894 0.01159 -0.01816 0.00041 54 2PZ 0.00451 -0.01784 -0.01648 0.01279 -0.04434 55 3S 0.01081 0.20628 -0.11744 0.07768 0.24134 56 3PX 0.00955 -0.02351 -0.06043 -0.19566 0.30222 57 3PY 0.00882 0.02835 -0.04089 0.07116 0.04120 58 3PZ -0.01524 -0.07308 0.01738 -0.08147 0.13235 59 4XX 0.08085 0.01616 -0.01824 -0.08847 0.09065 60 4YY -0.00846 -0.03701 -0.02056 -0.00556 0.05445 61 4ZZ -0.08901 -0.00548 0.04697 0.09343 -0.14498 62 4XY 0.02100 -0.07586 -0.02412 -0.19262 0.25672 63 4XZ 0.04501 0.15734 0.10831 -0.00668 -0.00257 64 4YZ -0.06716 -0.12425 -0.02256 -0.22326 0.34931 65 7 O 1S -0.00172 0.00998 0.00039 -0.00026 -0.00144 66 2S 0.00532 -0.05952 -0.09273 -0.04562 -0.07381 67 2PX 0.00041 -0.06187 -0.03366 0.03632 -0.04355 68 2PY 0.00588 0.02893 0.01159 0.01815 -0.00065 69 2PZ 0.00489 0.01785 0.01648 0.01278 -0.04430 70 3S 0.00883 -0.20650 0.11736 0.07740 0.24240 71 3PX 0.01191 0.02355 0.06044 -0.19569 0.30255 72 3PY -0.00912 0.02845 -0.04088 -0.07112 -0.04074 73 3PZ -0.01378 0.07314 -0.01735 -0.08133 0.13215 74 4XX 0.08123 -0.01599 0.01830 -0.08837 0.08968 75 4YY -0.00831 0.03703 0.02056 -0.00550 0.05426 76 4ZZ -0.08901 0.00533 -0.04703 0.09332 -0.14396 77 4XY -0.02247 -0.07590 -0.02420 0.19259 -0.25660 78 4XZ 0.04282 -0.15719 -0.10832 -0.00671 -0.00271 79 4YZ 0.06498 -0.12426 -0.02264 0.22318 -0.34992 80 8 C 1S -0.00994 0.04393 0.06536 0.02767 0.01976 81 2S 0.11221 0.18033 0.40588 0.12466 0.14369 82 2PX -0.00143 0.00908 0.05072 0.04280 0.03783 83 2PY -0.06606 0.06951 0.10560 -0.02622 -0.04178 84 2PZ 0.01187 -0.04649 -0.02778 -0.07779 -0.05030 85 3S 0.08221 -1.42279 -2.42151 -0.74788 -0.59444 86 3PX -0.12304 0.47663 0.45713 0.37592 0.28801 87 3PY 0.04076 0.52426 0.55123 -0.08893 -0.03963 88 3PZ -0.02675 -0.39704 -0.84818 -0.25934 -0.22573 89 4XX 0.18736 0.02666 -0.01755 0.04503 0.05257 90 4YY -0.19144 -0.18626 -0.25482 0.11328 0.04736 91 4ZZ -0.04189 0.19219 0.30045 -0.14138 -0.10903 92 4XY 0.00304 -0.41656 0.17611 0.07153 0.07499 93 4XZ -0.02382 0.23392 0.40877 0.33670 0.26537 94 4YZ -0.13102 0.15137 -0.11107 -0.03631 -0.03284 95 9 C 1S 0.00682 -0.00114 -0.04134 -0.04635 -0.04084 96 2S 0.03628 -0.08546 -0.23424 -0.11346 -0.13671 97 2PX -0.00239 -0.03659 0.17530 0.06181 0.05396 98 2PY -0.02301 -0.01547 0.00068 -0.06387 -0.04894 99 2PZ -0.04231 0.06777 -0.20428 -0.03160 -0.03703 100 3S -0.33440 0.97643 1.35248 1.45002 1.20448 101 3PX -0.18504 0.13977 0.40477 0.23116 0.07888 102 3PY 0.19558 -0.25277 -0.54513 -0.40166 -0.31240 103 3PZ -0.08188 -0.16983 -0.13632 0.04446 0.04005 104 4XX 0.38406 -0.01987 -0.22988 -0.20358 -0.10585 105 4YY -0.00987 0.27816 -0.03621 0.38132 0.18524 106 4ZZ -0.37467 -0.17809 0.21983 -0.19991 -0.09993 107 4XY 0.31283 -0.12066 -0.19691 -0.27616 -0.14419 108 4XZ -0.27781 -0.12376 -0.06734 -0.26004 -0.20466 109 4YZ -0.12077 0.24554 0.02879 -0.03964 -0.02809 110 10 C 1S -0.01378 0.00046 -0.02121 0.02174 0.01319 111 2S -0.18924 0.19492 -0.13231 0.14308 0.00179 112 2PX 0.07022 0.00134 -0.01408 0.00980 -0.00460 113 2PY 0.14399 0.04805 -0.14067 0.00511 0.02417 114 2PZ 0.01779 -0.09988 0.10350 -0.01286 0.03414 115 3S 0.36739 -0.42335 0.31416 -0.75943 -0.56946 116 3PX 0.16685 0.00436 0.11284 -0.10170 -0.02964 117 3PY -0.07256 -0.10472 -0.32843 -0.11471 -0.19295 118 3PZ -0.14047 0.45765 -0.21082 0.39505 0.18431 119 4XX -0.03144 0.06871 -0.25879 0.16004 0.10623 120 4YY 0.23241 0.08416 0.17460 0.11142 0.09016 121 4ZZ -0.25437 -0.11741 0.06496 -0.27146 -0.18585 122 4XY 0.18754 0.00277 -0.39760 0.04979 0.07081 123 4XZ -0.36246 -0.21557 0.13244 0.15063 0.12149 124 4YZ -0.02184 0.24319 -0.27167 -0.06930 -0.05056 125 11 C 1S -0.01394 -0.00046 0.02120 0.02173 0.01322 126 2S -0.19234 -0.19478 0.13231 0.14292 0.00316 127 2PX 0.06992 -0.00132 0.01406 0.00981 -0.00450 128 2PY -0.14386 0.04811 -0.14068 -0.00514 -0.02423 129 2PZ 0.01680 0.09983 -0.10341 -0.01284 0.03367 130 3S 0.39436 0.42321 -0.31392 -0.75932 -0.57007 131 3PX 0.16569 -0.00431 -0.11287 -0.10189 -0.02923 132 3PY 0.08508 -0.10491 -0.32841 0.11493 0.19394 133 3PZ -0.15515 -0.45754 0.21089 0.39506 0.18540 134 4XX -0.03292 -0.06869 0.25858 0.15996 0.10675 135 4YY 0.23329 -0.08401 -0.17467 0.11148 0.09022 136 4ZZ -0.25220 0.11722 -0.06471 -0.27141 -0.18674 137 4XY -0.19357 0.00282 -0.39782 -0.04997 -0.07047 138 4XZ -0.35613 0.21551 -0.13253 0.15059 0.12145 139 4YZ 0.01847 0.24322 -0.27164 0.06893 0.05082 140 12 C 1S 0.00698 0.00113 0.04137 -0.04634 -0.04071 141 2S 0.04409 0.08544 0.23422 -0.11373 -0.13473 142 2PX -0.00235 0.03658 -0.17534 0.06175 0.05367 143 2PY 0.02440 -0.01550 0.00078 0.06373 0.04944 144 2PZ -0.04387 -0.06774 0.20428 -0.03157 -0.03709 145 3S -0.35751 -0.97636 -1.35294 1.44992 1.19966 146 3PX -0.18291 -0.13996 -0.40508 0.23099 0.07838 147 3PY -0.20957 -0.25280 -0.54511 0.40187 0.30898 148 3PZ -0.07829 0.16996 0.13654 0.04447 0.04207 149 4XX 0.38224 0.01991 0.22998 -0.20334 -0.10548 150 4YY -0.00920 -0.27792 0.03612 0.38122 0.18512 151 4ZZ -0.37497 0.17782 -0.21982 -0.19997 -0.10032 152 4XY -0.30882 -0.12079 -0.19718 0.27608 0.14328 153 4XZ -0.27566 0.12381 0.06745 -0.26011 -0.20447 154 4YZ 0.11921 0.24572 0.02865 0.03946 0.02782 155 13 C 1S -0.00985 -0.04394 -0.06538 0.02764 0.01953 156 2S 0.10908 -0.18038 -0.40590 0.12450 0.14251 157 2PX -0.00178 -0.00907 -0.05072 0.04281 0.03760 158 2PY 0.06461 0.06952 0.10565 0.02623 0.04203 159 2PZ 0.01192 0.04645 0.02775 -0.07779 -0.05022 160 3S 0.09518 1.42290 2.42180 -0.74712 -0.58533 161 3PX -0.12610 -0.47669 -0.45729 0.37565 0.28412 162 3PY -0.04263 0.52458 0.55168 0.08885 0.04194 163 3PZ -0.02928 0.39681 0.84795 -0.25907 -0.22575 164 4XX 0.18750 -0.02673 0.01764 0.04492 0.04955 165 4YY -0.19438 0.18646 0.25456 0.11348 0.04830 166 4ZZ -0.03764 -0.19233 -0.30030 -0.14149 -0.10709 167 4XY -0.00050 -0.41663 0.17596 -0.07127 -0.07375 168 4XZ -0.02012 -0.23374 -0.40903 0.33650 0.26478 169 4YZ 0.13272 0.15120 -0.11132 0.03601 0.03489 170 14 H 1S -0.03988 0.10069 0.04600 -0.08658 -0.07882 171 2S 0.09480 -0.14569 0.05673 -0.04103 -0.01089 172 15 H 1S 0.04034 -0.18845 -0.01141 -0.30315 -0.18022 173 2S -0.08524 0.06081 0.08221 0.13057 0.07540 174 16 H 1S 0.03892 0.18842 0.01157 -0.30309 -0.18012 175 2S -0.08777 -0.06089 -0.08231 0.13068 0.07447 176 17 H 1S -0.06238 0.05048 0.15297 0.04295 0.02566 177 2S -0.02062 0.04194 0.03883 0.00952 0.00237 178 18 H 1S -0.00626 0.15594 -0.08267 0.16563 0.16415 179 2S 0.03549 -0.02829 -0.13019 -0.09794 -0.01908 180 19 H 1S -0.00874 -0.15596 0.08257 0.16574 0.16382 181 2S 0.03187 0.02831 0.13020 -0.09788 -0.01885 182 20 H 1S 0.00788 -0.04323 -0.02859 -0.08295 0.05778 183 2S -0.01721 -0.13931 -0.05037 0.05006 -0.09753 184 21 H 1S 0.00843 0.04330 0.02861 -0.08292 0.05806 185 2S -0.01413 0.13924 0.05032 0.05018 -0.09769 186 22 H 1S -0.03998 -0.10065 -0.04596 -0.08653 -0.07679 187 2S 0.09354 0.14571 -0.05668 -0.04099 -0.01095 188 23 H 1S -0.05732 -0.05052 -0.15302 0.04287 0.02832 189 2S -0.01918 -0.04190 -0.03883 0.00955 0.00193 161 162 163 164 165 V V V V V Eigenvalues -- 2.46404 2.48232 2.51087 2.55033 2.59074 1 1 C 1S 0.00002 0.00000 -0.00001 -0.00001 0.06993 2 2S 0.00015 0.00003 0.00012 -0.00005 -0.52151 3 2PX -0.00003 0.00000 0.00009 0.00001 -0.55464 4 2PY 0.03670 -0.03966 -0.07813 0.03363 0.00002 5 2PZ -0.00002 0.00000 -0.00002 -0.00001 0.23136 6 3S -0.00085 -0.00008 0.00010 0.00032 -2.02858 7 3PX 0.00008 -0.00012 0.00004 0.00001 -0.79009 8 3PY 0.01441 -0.01438 -0.18227 0.15546 -0.00008 9 3PZ 0.00052 -0.00005 -0.00003 -0.00007 0.12580 10 4XX 0.00141 -0.00024 0.00007 -0.00018 -0.23404 11 4YY -0.00028 0.00004 0.00001 0.00010 0.04857 12 4ZZ -0.00117 0.00020 -0.00011 0.00006 0.36174 13 4XY -0.08034 -0.03108 -0.23894 0.26914 -0.00013 14 4XZ 0.00148 -0.00018 -0.00002 -0.00009 0.43884 15 4YZ -0.14732 -0.03256 -0.17304 0.22876 -0.00001 16 2 C 1S 0.00209 -0.01717 -0.04823 0.00493 0.03521 17 2S 0.31470 0.27931 -0.86411 -0.23778 0.02469 18 2PX -0.08195 -0.05434 0.10792 -0.02438 0.21287 19 2PY -0.04956 -0.15663 -0.11636 0.15372 -0.14391 20 2PZ 0.07602 0.03854 -0.18664 0.02764 -0.07888 21 3S -0.49747 0.66743 3.60569 -0.15362 -0.72478 22 3PX -0.00121 -0.79628 -0.37055 0.77087 0.38383 23 3PY -0.06779 -0.67565 -1.45989 0.33618 0.20839 24 3PZ -0.48363 0.08854 1.56848 -0.42255 -0.54783 25 4XX -0.04274 0.38396 0.05067 0.24747 -0.08908 26 4YY 0.08098 0.23533 0.13804 -0.23383 0.08971 27 4ZZ -0.09996 -0.66196 -0.04083 0.00377 0.04282 28 4XY 0.24095 0.17467 -0.00326 -0.43038 -0.05008 29 4XZ -0.05435 0.05124 0.13007 0.07095 0.38287 30 4YZ 0.27303 -0.03679 0.05461 -0.38526 0.02225 31 3 C 1S -0.00216 0.01719 0.04822 -0.00494 0.03522 32 2S -0.31560 -0.27906 0.86426 0.23777 0.02500 33 2PX 0.08212 0.05428 -0.10797 0.02427 0.21276 34 2PY -0.04996 -0.15656 -0.11633 0.15364 0.14395 35 2PZ -0.07600 -0.03848 0.18668 -0.02759 -0.07879 36 3S 0.49937 -0.66781 -3.60554 0.15381 -0.72519 37 3PX 0.00080 0.79639 0.37057 -0.77094 0.38381 38 3PY -0.06752 -0.67571 -1.46011 0.33622 -0.20853 39 3PZ 0.48513 -0.08879 -1.56818 0.42245 -0.54788 40 4XX 0.04148 -0.38363 -0.05053 -0.24739 -0.08919 41 4YY -0.08062 -0.23533 -0.13813 0.23375 0.08980 42 4ZZ 0.10095 0.66164 0.04070 -0.00377 0.04283 43 4XY 0.24079 0.17476 -0.00328 -0.43029 0.05008 44 4XZ 0.05353 -0.05118 -0.13022 -0.07091 0.38274 45 4YZ 0.27292 -0.03667 0.05462 -0.38535 -0.02219 46 4 H 1S -0.00078 0.00011 -0.00001 0.00005 -0.05137 47 2S 0.00061 -0.00009 0.00000 -0.00010 0.09255 48 5 H 1S 0.00093 -0.00012 0.00006 -0.00008 0.09869 49 2S -0.00051 0.00008 -0.00002 0.00001 0.16904 50 6 O 1S 0.00434 -0.00644 -0.00305 -0.00866 -0.05991 51 2S -0.05202 -0.12590 -0.01345 0.09600 -0.88781 52 2PX -0.00533 0.01803 0.02182 0.00399 0.02165 53 2PY -0.04871 -0.04548 0.02096 0.04009 -0.08840 54 2PZ 0.00586 0.07362 -0.00261 -0.02450 -0.01890 55 3S -0.14386 0.46136 0.69245 -0.28315 2.91828 56 3PX -0.07813 -0.06070 0.31786 -0.14789 0.12618 57 3PY 0.11211 0.20586 -0.01288 -0.04845 1.22943 58 3PZ -0.02295 -0.34424 -0.10307 0.12673 -0.15649 59 4XX 0.08758 -0.43087 0.12575 -0.24953 -0.20937 60 4YY 0.04298 0.03500 -0.15342 0.01685 0.38894 61 4ZZ -0.11167 0.33001 -0.01562 0.20950 -0.45726 62 4XY 0.01550 0.01588 -0.06761 -0.04733 -0.07672 63 4XZ -0.03041 -0.14845 0.32953 -0.17572 -0.29678 64 4YZ -0.16235 -0.30290 -0.06354 0.16867 -0.11742 65 7 O 1S -0.00433 0.00643 0.00307 0.00868 -0.05992 66 2S 0.05243 0.12574 0.01359 -0.09584 -0.88791 67 2PX 0.00559 -0.01809 -0.02182 -0.00401 0.02164 68 2PY -0.04872 -0.04550 0.02098 0.04008 0.08841 69 2PZ -0.00559 -0.07369 0.00259 0.02450 -0.01891 70 3S 0.14258 -0.46078 -0.69311 0.28263 2.91851 71 3PX 0.07628 0.06109 -0.31791 0.14797 0.12611 72 3PY 0.11232 0.20574 -0.01265 -0.04832 -1.22956 73 3PZ 0.02215 0.34445 0.10320 -0.12661 -0.15654 74 4XX -0.08804 0.43105 -0.12567 0.24943 -0.20942 75 4YY -0.04333 -0.03490 0.15332 -0.01664 0.38897 76 4ZZ 0.11247 -0.33031 0.01573 -0.20952 -0.45728 77 4XY 0.01707 0.01555 -0.06764 -0.04746 0.07670 78 4XZ 0.03047 0.14846 -0.32940 0.17581 -0.29693 79 4YZ -0.16029 -0.30330 -0.06355 0.16850 0.11746 80 8 C 1S 0.03940 -0.01885 -0.05943 0.02279 0.01112 81 2S 0.22510 -0.11863 -0.62909 0.30931 0.06232 82 2PX 0.03923 0.02044 -0.08227 -0.08464 0.02788 83 2PY 0.04890 -0.02427 0.01854 0.03714 -0.04631 84 2PZ -0.01613 0.00548 0.04560 -0.00681 -0.02308 85 3S -1.61669 0.63819 3.58900 -0.85104 -0.27366 86 3PX 0.67820 -0.25285 -0.36216 0.79655 0.14035 87 3PY 0.41799 -0.32762 -0.95406 0.26337 0.01676 88 3PZ -0.00555 0.00318 0.90908 0.27159 -0.08368 89 4XX 0.49436 -0.11644 0.24179 0.31530 -0.01613 90 4YY -0.14932 0.08561 0.00056 -0.11127 -0.01312 91 4ZZ -0.33113 0.01891 -0.14388 -0.26112 0.04177 92 4XY 0.18533 0.02838 0.21193 0.05992 0.06263 93 4XZ 0.11138 -0.01583 0.02076 0.13487 0.05700 94 4YZ 0.37737 -0.05169 -0.18174 0.13085 -0.01919 95 9 C 1S -0.02506 -0.01481 0.05076 0.00067 -0.01783 96 2S -0.37436 -0.05574 1.35946 0.30944 -0.07720 97 2PX 0.05356 -0.00840 -0.04887 0.04029 0.01670 98 2PY 0.08991 -0.03605 -0.26529 -0.08181 -0.01841 99 2PZ 0.00637 0.03250 0.05714 -0.01850 0.04296 100 3S 0.92243 0.29737 -3.35981 -0.33569 0.42437 101 3PX 0.05911 -0.22928 -0.14505 0.10537 0.00005 102 3PY -0.57305 0.20708 1.97256 0.28099 -0.25986 103 3PZ -0.38459 0.01377 -0.07946 -0.27511 -0.01275 104 4XX -0.05104 0.00685 -0.02770 -0.05671 -0.01802 105 4YY 0.01493 -0.01953 -0.02892 0.02555 -0.16637 106 4ZZ 0.06333 0.00103 -0.22473 -0.06613 0.19168 107 4XY -0.14989 0.02439 -0.04510 -0.11447 0.04490 108 4XZ -0.03711 0.03415 0.07099 -0.01852 -0.11910 109 4YZ -0.02544 -0.00003 -0.02008 0.01550 -0.05928 110 10 C 1S -0.00598 0.01120 0.03358 0.00078 0.00611 111 2S -0.26049 0.07121 0.50563 -0.00690 -0.26896 112 2PX -0.02300 -0.02244 0.01178 -0.00401 0.01095 113 2PY -0.00812 0.02989 0.09931 0.01662 -0.04625 114 2PZ 0.08623 -0.00301 -0.19664 -0.02266 0.13497 115 3S 0.18637 -0.24992 0.15518 0.34934 0.00038 116 3PX -0.04599 0.14478 0.34450 0.04171 -0.09613 117 3PY 0.07787 -0.15987 0.42954 0.09082 -0.02912 118 3PZ -0.23461 0.03391 -0.35098 -0.26005 0.00295 119 4XX -0.09247 0.09036 0.25630 0.02147 0.06725 120 4YY -0.00088 -0.03970 -0.15257 -0.02371 0.00991 121 4ZZ 0.15152 -0.04450 -0.15488 0.01758 0.00466 122 4XY 0.06396 0.00827 -0.02020 -0.01086 -0.00519 123 4XZ 0.02336 0.05515 0.14260 0.05772 0.03961 124 4YZ 0.08453 0.01302 -0.04076 0.05354 0.09436 125 11 C 1S 0.00590 -0.01119 -0.03358 -0.00079 0.00614 126 2S 0.26034 -0.07123 -0.50540 0.00697 -0.26911 127 2PX 0.02303 0.02244 -0.01180 0.00403 0.01096 128 2PY -0.00805 0.02987 0.09948 0.01656 0.04622 129 2PZ -0.08639 0.00306 0.19658 0.02253 0.13509 130 3S -0.18302 0.24937 -0.15545 -0.34914 -0.00146 131 3PX 0.04614 -0.14480 -0.34432 -0.04168 -0.09652 132 3PY 0.07691 -0.15961 0.42972 0.09092 0.02872 133 3PZ 0.23345 -0.03375 0.35093 0.25987 0.00362 134 4XX 0.09187 -0.09025 -0.25629 -0.02157 0.06752 135 4YY 0.00046 0.03975 0.15244 0.02374 0.00961 136 4ZZ -0.15054 0.04435 0.15493 -0.01752 0.00474 137 4XY 0.06435 0.00820 -0.02009 -0.01090 0.00500 138 4XZ -0.02398 -0.05508 -0.14271 -0.05772 0.03970 139 4YZ 0.08417 0.01308 -0.04078 0.05364 -0.09423 140 12 C 1S 0.02530 0.01476 -0.05075 -0.00065 -0.01786 141 2S 0.37526 0.05552 -1.35953 -0.30934 -0.07783 142 2PX -0.05384 0.00847 0.04877 -0.04030 0.01671 143 2PY 0.08965 -0.03603 -0.26533 -0.08186 0.01834 144 2PZ -0.00621 -0.03254 -0.05695 0.01844 0.04298 145 3S -0.92960 -0.29609 3.35984 0.33485 0.42658 146 3PX -0.05969 0.22924 0.14521 -0.10530 0.00024 147 3PY -0.57464 0.20724 1.97246 0.28107 0.26102 148 3PZ 0.38475 -0.01383 0.07863 0.27511 -0.01265 149 4XX 0.05155 -0.00692 0.02768 0.05680 -0.01815 150 4YY -0.01595 0.01966 0.02884 -0.02549 -0.16619 151 4ZZ -0.06271 -0.00108 0.22484 0.06598 0.19172 152 4XY -0.15067 0.02447 -0.04527 -0.11447 -0.04499 153 4XZ 0.03838 -0.03438 -0.07088 0.01868 -0.11924 154 4YZ -0.02558 -0.00004 -0.01997 0.01541 0.05962 155 13 C 1S -0.03951 0.01888 0.05941 -0.02279 0.01116 156 2S -0.22584 0.11884 0.62895 -0.30954 0.06249 157 2PX -0.03947 -0.02042 0.08227 0.08468 0.02797 158 2PY 0.04868 -0.02420 0.01846 0.03707 0.04625 159 2PZ 0.01640 -0.00552 -0.04560 0.00682 -0.02315 160 3S 1.62014 -0.63881 -3.58869 0.85153 -0.27544 161 3PX -0.67976 0.25315 0.36189 -0.79683 0.14044 162 3PY 0.41778 -0.32765 -0.95456 0.26330 -0.01727 163 3PZ 0.00660 -0.00316 -0.90835 -0.27178 -0.08411 164 4XX -0.49456 0.11644 -0.24182 -0.31522 -0.01621 165 4YY 0.14933 -0.08564 -0.00080 0.11142 -0.01321 166 4ZZ 0.33135 -0.01891 0.14417 0.26096 0.04196 167 4XY 0.18578 0.02828 0.21202 0.05999 -0.06256 168 4XZ -0.11297 0.01605 -0.02109 -0.13494 0.05705 169 4YZ 0.37728 -0.05162 -0.18166 0.13098 0.01919 170 14 H 1S -0.33609 0.05010 -0.39270 -0.27397 -0.02150 171 2S 0.01502 0.07692 -0.07856 -0.18957 -0.00035 172 15 H 1S -0.03199 -0.07619 -0.08001 -0.04845 0.08543 173 2S 0.14736 -0.08382 -0.41578 -0.09976 0.05657 174 16 H 1S 0.03306 0.07600 0.08005 0.04852 0.08538 175 2S -0.14775 0.08385 0.41567 0.09982 0.05683 176 17 H 1S -0.45621 0.09628 0.08294 -0.31403 0.00651 177 2S 0.06311 -0.04366 -0.06266 -0.05515 -0.01001 178 18 H 1S 0.04721 -0.08388 -0.14961 0.00690 -0.03557 179 2S -0.05812 -0.05801 -0.00384 -0.04995 -0.00695 180 19 H 1S -0.04813 0.08404 0.14954 -0.00688 -0.03569 181 2S 0.05823 0.05805 0.00385 0.04997 -0.00672 182 20 H 1S -0.06762 -0.21986 -0.12561 0.21419 0.04137 183 2S 0.04559 -0.13716 -0.45826 0.20313 -0.21079 184 21 H 1S 0.06723 0.22005 0.12565 -0.21420 0.04137 185 2S -0.04512 0.13694 0.45824 -0.20318 -0.21080 186 22 H 1S 0.33650 -0.05016 0.39277 0.27398 -0.02134 187 2S -0.01498 -0.07696 0.07856 0.18966 -0.00027 188 23 H 1S 0.45608 -0.09626 -0.08299 0.31397 0.00656 189 2S -0.06312 0.04371 0.06278 0.05505 -0.01007 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64873 2.67412 2.69191 2.70155 1 1 C 1S -0.01811 0.00002 0.00000 0.00095 -0.00001 2 2S 0.09351 -0.00014 -0.00001 0.00620 -0.00003 3 2PX 0.13562 -0.00019 -0.00002 -0.00713 0.00000 4 2PY 0.00012 0.20400 0.03179 -0.00027 0.25211 5 2PZ -0.06322 0.00011 0.00001 0.00810 0.00000 6 3S 0.55602 -0.00088 -0.00006 0.01230 0.00018 7 3PX 0.27091 -0.00050 -0.00004 -0.04993 0.00004 8 3PY 0.00017 0.27692 -0.03390 -0.00030 0.31130 9 3PZ -0.05893 -0.00007 0.00000 -0.00058 0.00001 10 4XX 0.13502 -0.00018 -0.00001 -0.04576 0.00000 11 4YY -0.07107 0.00009 0.00000 0.02745 -0.00002 12 4ZZ -0.08717 0.00009 0.00001 -0.00996 -0.00003 13 4XY 0.00018 0.24060 0.02580 -0.00031 0.30078 14 4XZ -0.13203 0.00020 0.00002 0.02864 -0.00001 15 4YZ -0.00007 -0.18566 0.04122 0.00014 -0.17842 16 2 C 1S -0.00054 0.02802 -0.03238 -0.00368 0.03665 17 2S -0.09766 0.06986 0.02600 0.00380 0.13786 18 2PX -0.07301 -0.06499 -0.05219 -0.04969 -0.04117 19 2PY 0.01536 0.16729 -0.13821 0.02798 0.24561 20 2PZ -0.02385 0.00980 0.04917 0.04008 0.03656 21 3S 0.17626 -0.88848 1.13263 0.11588 -1.35711 22 3PX -0.05846 -0.31563 -0.02485 -0.06607 -0.21511 23 3PY -0.01157 0.39831 -0.47805 0.00527 0.74061 24 3PZ 0.14015 0.01733 0.06093 0.04154 -0.13425 25 4XX 0.00116 0.15782 -0.14294 0.01788 0.28327 26 4YY 0.00502 -0.30298 0.26157 -0.00690 -0.47744 27 4ZZ 0.04360 0.14327 -0.14210 0.01139 0.14477 28 4XY 0.04979 -0.00766 -0.01440 -0.04383 0.04209 29 4XZ -0.12463 -0.13166 -0.07354 -0.05756 -0.03491 30 4YZ -0.03517 0.07098 -0.13432 0.03424 0.16966 31 3 C 1S -0.00056 -0.02800 0.03239 -0.00365 -0.03666 32 2S -0.09760 -0.06954 -0.02609 0.00394 -0.13783 33 2PX -0.07288 0.06513 0.05221 -0.04982 0.04106 34 2PY -0.01518 0.16741 -0.13821 -0.02834 0.24557 35 2PZ -0.02390 -0.00976 -0.04917 0.04019 -0.03653 36 3S 0.17636 0.88792 -1.13268 0.11497 1.35727 37 3PX -0.05829 0.31587 0.02490 -0.06643 0.21492 38 3PY 0.01176 0.39805 -0.47801 -0.00587 0.74065 39 3PZ 0.13994 -0.01792 -0.06089 0.04138 0.13431 40 4XX 0.00100 -0.15789 0.14291 0.01837 -0.28323 41 4YY 0.00534 0.30298 -0.26155 -0.00758 0.47744 42 4ZZ 0.04342 -0.14331 0.14218 0.01148 -0.14477 43 4XY -0.04994 -0.00760 -0.01434 0.04389 0.04207 44 4XZ -0.12448 0.13196 0.07358 -0.05772 0.03473 45 4YZ 0.03508 0.07086 -0.13425 -0.03436 0.16955 46 4 H 1S -0.00401 -0.00002 0.00000 0.00064 0.00000 47 2S 0.00092 -0.00008 0.00000 -0.03060 -0.00002 48 5 H 1S -0.02421 0.00010 0.00001 0.00768 0.00000 49 2S -0.03176 0.00008 0.00000 -0.01816 -0.00004 50 6 O 1S 0.01339 -0.02871 0.00076 0.00862 -0.01840 51 2S 0.22200 -0.12051 -0.13268 0.02303 -0.17828 52 2PX -0.00281 0.04674 -0.03851 -0.01593 0.03129 53 2PY 0.02111 0.02668 -0.01905 0.00299 0.01288 54 2PZ -0.00244 0.00458 0.01574 0.00281 -0.01089 55 3S -0.73311 0.60918 0.29453 -0.16398 0.55903 56 3PX -0.03770 -0.14274 0.14034 -0.05239 -0.18037 57 3PY -0.31247 0.21049 0.11314 -0.03619 0.24462 58 3PZ 0.03277 -0.08077 -0.06898 0.06913 -0.02555 59 4XX 0.07715 -0.03784 0.00161 -0.03449 -0.04852 60 4YY -0.15838 0.09910 0.00952 0.07955 0.15046 61 4ZZ 0.14213 -0.17435 -0.00756 -0.00087 -0.11912 62 4XY 0.00322 -0.10292 0.03267 -0.04714 -0.12651 63 4XZ 0.02764 -0.10502 -0.07229 0.08342 -0.09612 64 4YZ 0.02032 -0.05618 0.00450 0.02038 -0.04155 65 7 O 1S 0.01343 0.02868 -0.00076 0.00857 0.01841 66 2S 0.22220 0.11975 0.13259 0.02260 0.17843 67 2PX -0.00285 -0.04677 0.03850 -0.01588 -0.03134 68 2PY -0.02108 0.02674 -0.01906 -0.00299 0.01285 69 2PZ -0.00244 -0.00461 -0.01575 0.00281 0.01091 70 3S -0.73400 -0.60674 -0.29434 -0.16259 -0.55956 71 3PX -0.03760 0.14295 -0.14027 -0.05264 0.18030 72 3PY 0.31277 0.20945 0.11309 0.03557 0.24482 73 3PZ 0.03287 0.08083 0.06899 0.06901 0.02564 74 4XX 0.07722 0.03760 -0.00157 -0.03463 0.04850 75 4YY -0.15849 -0.09865 -0.00949 0.07982 -0.15040 76 4ZZ 0.14231 0.17400 0.00755 -0.00109 0.11914 77 4XY -0.00333 -0.10293 0.03267 0.04738 -0.12641 78 4XZ 0.02784 0.10495 0.07227 0.08312 0.09623 79 4YZ -0.02034 -0.05615 0.00450 -0.02032 -0.04163 80 8 C 1S 0.02390 0.03327 0.04117 0.03994 0.00904 81 2S -0.03230 0.11069 -0.09444 -0.08816 -0.10460 82 2PX 0.09878 0.07551 -0.02216 0.13920 0.11335 83 2PY -0.10503 0.03638 0.20033 -0.05925 -0.08100 84 2PZ -0.10331 -0.06906 0.00106 -0.13512 -0.07877 85 3S -0.42279 -1.90237 -0.33752 -0.74391 -0.19546 86 3PX 0.21727 0.22270 -0.09210 0.26642 0.00345 87 3PY 0.01092 0.55305 0.58780 -0.23384 -0.51701 88 3PZ -0.14179 -0.36577 0.32573 -0.26537 -0.41972 89 4XX -0.03598 -0.00311 0.40770 -0.05001 -0.02424 90 4YY -0.03377 -0.12031 -0.64052 0.13745 0.21842 91 4ZZ 0.14036 0.16686 0.38169 -0.00651 -0.12927 92 4XY 0.17680 -0.07111 0.09535 0.16351 0.20623 93 4XZ 0.16100 -0.00148 -0.01966 0.31288 0.23004 94 4YZ -0.12543 0.05717 -0.16655 -0.19230 -0.27316 95 9 C 1S -0.05415 -0.05194 0.02388 0.00080 -0.03853 96 2S 0.04546 -0.62959 0.08580 -0.04808 -0.13523 97 2PX -0.00929 -0.04049 0.03456 0.13796 0.04867 98 2PY -0.15263 0.03813 0.05977 0.07912 -0.04818 99 2PZ 0.18933 0.17887 -0.15344 -0.29815 -0.10058 100 3S 1.38461 3.38565 -1.14409 -0.30732 0.97534 101 3PX 0.05265 0.08674 -0.27432 0.47198 0.25906 102 3PY -0.60228 -1.77738 0.46373 0.09648 -0.30784 103 3PZ 0.30141 0.49072 -0.16068 -0.94182 -0.14703 104 4XX -0.18436 -0.23227 0.17977 0.30596 0.17217 105 4YY -0.40610 0.20149 -0.06974 -0.24798 -0.04793 106 4ZZ 0.51804 0.11922 -0.19349 -0.12375 -0.13573 107 4XY 0.06477 -0.01242 0.20360 -0.24677 -0.02826 108 4XZ -0.49717 -0.14804 -0.13622 -0.23632 -0.36122 109 4YZ -0.21663 -0.23648 0.02124 0.64369 0.00396 110 10 C 1S 0.03420 0.09825 -0.01676 -0.02481 -0.03172 111 2S 0.01167 0.30048 -0.03258 0.09099 0.02912 112 2PX -0.05885 -0.02214 0.02893 0.07505 0.00743 113 2PY -0.27997 0.22341 0.07145 0.04769 -0.26003 114 2PZ 0.31102 0.14273 -0.04414 -0.24032 0.02438 115 3S -0.97969 -5.02863 0.68680 1.01984 0.61516 116 3PX -0.11752 -0.58074 0.31116 0.10550 -0.14397 117 3PY -0.03604 1.51125 0.19745 0.40693 -0.46337 118 3PZ 0.54272 1.79932 -0.53126 -0.46972 0.13249 119 4XX 0.27224 0.60367 -0.01135 -0.11515 -0.16628 120 4YY -0.12355 -0.52911 -0.12868 -0.21212 0.47990 121 4ZZ -0.17634 -0.09107 0.07304 0.44530 -0.32369 122 4XY -0.06313 0.11779 0.26683 0.07428 0.30711 123 4XZ -0.01294 0.27505 -0.31311 -0.26480 -0.09544 124 4YZ 0.38479 -0.21229 -0.24041 -0.16941 -0.00844 125 11 C 1S 0.03408 -0.09828 0.01676 -0.02487 0.03169 126 2S 0.01142 -0.30071 0.03259 0.09106 -0.02904 127 2PX -0.05876 0.02231 -0.02889 0.07509 -0.00742 128 2PY 0.28044 0.22304 0.07157 -0.04747 -0.26004 129 2PZ 0.31076 -0.14308 0.04411 -0.24030 -0.02454 130 3S -0.97463 5.02985 -0.68661 1.02123 -0.61370 131 3PX -0.11690 0.58140 -0.31114 0.10552 0.14399 132 3PY 0.03783 1.51030 0.19754 -0.40665 -0.46409 133 3PZ 0.54090 -1.80065 0.53109 -0.46971 -0.13294 134 4XX 0.27160 -0.60383 0.01150 -0.11539 0.16633 135 4YY -0.12319 0.52902 0.12817 -0.21130 -0.48042 136 4ZZ -0.17609 0.09144 -0.07259 0.44465 0.32436 137 4XY 0.06295 0.11799 0.26700 -0.07508 0.30682 138 4XZ -0.01349 -0.27521 0.31275 -0.26514 0.09487 139 4YZ -0.38483 -0.21207 -0.24067 0.17002 -0.00792 140 12 C 1S -0.05411 0.05199 -0.02391 0.00076 0.03851 141 2S 0.04591 0.62948 -0.08578 -0.04818 0.13519 142 2PX -0.00919 0.04054 -0.03447 0.13806 -0.04846 143 2PY 0.15273 0.03788 0.05988 -0.07923 -0.04819 144 2PZ 0.18896 -0.17908 0.15330 -0.29836 0.10020 145 3S 1.38163 -3.38697 1.14461 -0.30669 -0.97533 146 3PX 0.05263 -0.08713 0.27474 0.47221 -0.25831 147 3PY 0.60081 -1.77815 0.46396 -0.09694 -0.30773 148 3PZ 0.30061 -0.49038 0.16003 -0.94215 0.14556 149 4XX -0.18391 0.23247 -0.17961 0.30644 -0.17182 150 4YY -0.40615 -0.20139 0.06928 -0.24866 0.04739 151 4ZZ 0.51754 -0.11943 0.19368 -0.12364 0.13578 152 4XY -0.06522 -0.01238 0.20385 0.24645 -0.02766 153 4XZ -0.49725 0.14847 0.13567 -0.23717 0.36065 154 4YZ 0.21698 -0.23673 0.02093 -0.64360 0.00294 155 13 C 1S 0.02389 -0.03329 -0.04113 0.03999 -0.00896 156 2S -0.03254 -0.11060 0.09433 -0.08832 0.10452 157 2PX 0.09879 -0.07560 0.02235 0.13936 -0.11312 158 2PY 0.10494 0.03635 0.20041 0.05913 -0.08079 159 2PZ -0.10333 0.06912 -0.00131 -0.13525 0.07854 160 3S -0.42124 1.90258 0.33682 -0.74461 0.19395 161 3PX 0.21690 -0.22272 0.09246 0.26652 -0.00293 162 3PY -0.01054 0.55329 0.58779 0.23397 -0.51640 163 3PZ -0.14159 0.36560 -0.32632 -0.26586 0.41950 164 4XX -0.03590 0.00310 -0.40773 -0.04984 0.02421 165 4YY -0.03371 0.12041 0.64044 0.13751 -0.21851 166 4ZZ 0.14030 -0.16703 -0.38147 -0.00655 0.12953 167 4XY -0.17696 -0.07098 0.09531 -0.16369 0.20576 168 4XZ 0.16118 0.00141 0.01989 0.31334 -0.22962 169 4YZ 0.12577 0.05687 -0.16696 0.19268 -0.27256 170 14 H 1S -0.04851 0.11855 -0.13753 -0.01471 -0.01259 171 2S -0.02629 0.00982 0.01622 0.00711 0.16675 172 15 H 1S 0.21211 -0.07833 0.05465 0.12661 0.00988 173 2S 0.01111 0.32965 -0.18041 -0.07052 0.05834 174 16 H 1S 0.21223 0.07818 -0.05447 0.12664 -0.00962 175 2S 0.01078 -0.32967 0.18037 -0.07059 -0.05846 176 17 H 1S -0.06017 -0.00905 0.10635 -0.05595 0.09885 177 2S 0.05508 -0.06569 -0.07646 -0.01112 -0.02808 178 18 H 1S -0.10227 -0.23669 -0.04231 -0.12047 -0.05037 179 2S -0.06352 0.54356 -0.05483 0.11276 0.04524 180 19 H 1S -0.10211 0.23676 0.04217 -0.12060 0.05015 181 2S -0.06403 -0.54343 0.05489 0.11279 -0.04506 182 20 H 1S -0.07156 -0.06441 0.11101 0.00694 -0.13245 183 2S 0.09417 -0.03110 -0.02660 -0.02267 0.14487 184 21 H 1S -0.07158 0.06447 -0.11100 0.00681 0.13243 185 2S 0.09425 0.03080 0.02659 -0.02249 -0.14481 186 22 H 1S -0.04866 -0.11852 0.13749 -0.01482 0.01256 187 2S -0.02616 -0.00983 -0.01621 0.00734 -0.16678 188 23 H 1S -0.06001 0.00913 -0.10642 -0.05574 -0.09894 189 2S 0.05515 0.06566 0.07645 -0.01122 0.02808 171 172 173 174 175 V V V V V Eigenvalues -- 2.75481 2.76746 2.80341 2.88873 2.89685 1 1 C 1S 0.00000 0.02965 -0.00003 -0.00015 -0.07564 2 2S -0.00005 -0.04893 -0.00017 0.00042 0.24755 3 2PX -0.00004 -0.10836 0.00001 0.00075 0.41032 4 2PY 0.32345 0.00011 0.68846 0.28739 -0.00081 5 2PZ 0.00000 0.03147 0.00000 -0.00023 -0.13308 6 3S -0.00022 -0.80492 0.00057 0.00390 2.09079 7 3PX 0.00014 -0.01694 0.00009 0.00090 0.48116 8 3PY 0.36193 0.00000 0.41815 0.31153 -0.00076 9 3PZ 0.00004 -0.00426 0.00007 -0.00030 -0.13829 10 4XX 0.00033 0.49036 -0.00020 -0.00025 -0.14599 11 4YY -0.00045 -0.73196 0.00038 0.00099 0.57301 12 4ZZ 0.00013 0.30939 -0.00021 -0.00084 -0.45045 13 4XY 0.37901 -0.00002 0.64712 0.27610 -0.00066 14 4XZ -0.00010 -0.07868 0.00004 -0.00008 -0.03880 15 4YZ -0.21383 0.00004 -0.24155 0.02221 0.00003 16 2 C 1S 0.01745 0.02566 -0.10051 0.00386 0.02891 17 2S -0.00394 -0.06347 -0.63287 0.20434 -0.20251 18 2PX 0.02900 0.22929 -0.24533 0.13358 0.32579 19 2PY 0.27686 -0.17661 -0.24851 -0.23397 -0.09436 20 2PZ 0.02591 -0.18639 0.01833 -0.07610 -0.23185 21 3S -0.62942 -0.64563 5.68803 -0.65884 -0.96121 22 3PX -0.14756 0.23310 -0.84047 0.12451 0.41088 23 3PY 0.66083 -0.15265 -2.19718 0.18186 -0.30230 24 3PZ 0.16827 -0.24456 1.97441 -0.39581 -0.33800 25 4XX 0.38302 0.02183 -0.14745 -0.16445 -0.23906 26 4YY -0.60807 -0.04155 0.44184 0.44596 0.21112 27 4ZZ 0.10282 0.01643 -0.14863 -0.30442 -0.04807 28 4XY 0.04868 0.21645 0.03075 -0.44323 0.14653 29 4XZ 0.09813 0.22481 -0.35894 0.19139 0.38383 30 4YZ 0.21481 -0.23353 -0.20285 0.54149 -0.09647 31 3 C 1S -0.01742 0.02575 0.10052 -0.00376 0.02891 32 2S 0.00384 -0.06290 0.63296 -0.20510 -0.20181 33 2PX -0.02871 0.22948 0.24529 -0.13233 0.32623 34 2PY 0.27706 0.17610 -0.24858 -0.23361 0.09527 35 2PZ -0.02622 -0.18632 -0.01820 0.07524 -0.23205 36 3S 0.62849 -0.65021 -5.68796 0.65528 -0.96245 37 3PX 0.14781 0.23340 0.84077 -0.12297 0.41136 38 3PY 0.66116 0.15030 -2.19745 0.18296 0.30209 39 3PZ -0.16856 -0.24554 -1.97407 0.39446 -0.33906 40 4XX -0.38296 0.02227 0.14726 0.16360 -0.23980 41 4YY 0.60808 -0.04250 -0.44177 -0.44508 0.21291 42 4ZZ -0.10291 0.01669 0.14874 0.30405 -0.04913 43 4XY 0.04828 -0.21658 0.03094 -0.44379 -0.14489 44 4XZ -0.09791 0.22521 0.35897 -0.18993 0.38449 45 4YZ 0.21502 0.23286 -0.20290 0.54192 0.09455 46 4 H 1S -0.00005 -0.09589 0.00005 -0.00011 -0.05697 47 2S 0.00014 0.19055 -0.00007 -0.00026 -0.12878 48 5 H 1S -0.00005 -0.06413 0.00005 0.00001 0.01036 49 2S 0.00006 0.18128 -0.00016 -0.00030 -0.17264 50 6 O 1S -0.01471 -0.04985 -0.04007 -0.02616 0.00114 51 2S -0.26081 -0.36252 -0.94381 0.06628 -0.02156 52 2PX 0.01773 -0.00629 -0.05333 0.03041 -0.04156 53 2PY 0.02379 0.07152 -0.04092 0.03673 0.04487 54 2PZ -0.01767 -0.00745 0.00702 -0.02092 0.02914 55 3S 0.82429 1.47315 3.20313 0.03355 0.05307 56 3PX -0.14472 0.21221 0.49497 -0.33206 1.16921 57 3PY 0.28285 0.22357 1.09316 -0.06764 -0.40327 58 3PZ 0.00137 -0.21700 -0.27057 0.14273 -0.74057 59 4XX -0.04747 0.43974 0.08276 -0.00730 0.12974 60 4YY 0.17828 -0.49095 0.28955 -0.16341 -0.29246 61 4ZZ -0.09576 -0.15964 -0.39884 -0.01153 0.23188 62 4XY -0.21392 -0.17172 -0.17613 -0.45577 0.72972 63 4XZ -0.04553 -0.50824 -0.22172 -0.15638 -0.27778 64 4YZ -0.02114 0.04603 0.02919 0.26731 -0.42522 65 7 O 1S 0.01465 -0.04983 0.04011 0.02615 0.00103 66 2S 0.26052 -0.36224 0.94394 -0.06637 -0.02165 67 2PX -0.01775 -0.00622 0.05329 -0.03058 -0.04147 68 2PY 0.02367 -0.07156 -0.04090 0.03653 -0.04502 69 2PZ 0.01769 -0.00750 -0.00699 0.02104 0.02906 70 3S -0.82280 1.47200 -3.20390 -0.03315 0.05438 71 3PX 0.14510 0.21189 -0.49469 0.33641 1.16784 72 3PY 0.28279 -0.22316 1.09326 -0.06621 0.40294 73 3PZ -0.00175 -0.21692 0.27049 -0.14546 -0.74004 74 4XX 0.04805 0.43966 -0.08304 0.00781 0.12962 75 4YY -0.17901 -0.49095 -0.28913 0.16233 -0.29279 76 4ZZ 0.09562 -0.15944 0.39896 0.01228 0.23169 77 4XY -0.21378 0.17173 -0.17647 -0.45846 -0.72786 78 4XZ 0.04485 -0.50818 0.22199 0.15535 -0.27845 79 4YZ -0.02120 -0.04592 0.02932 0.26892 0.42422 80 8 C 1S -0.04104 0.00382 -0.02652 0.00790 0.00898 81 2S -0.30551 0.06502 -0.18192 0.03329 0.08225 82 2PX -0.09165 -0.00979 -0.04017 0.02268 -0.00204 83 2PY 0.10019 -0.00981 -0.03295 0.01448 -0.02574 84 2PZ 0.12898 -0.00330 0.02936 -0.00384 -0.01685 85 3S 2.30780 -0.15746 1.41809 -0.41658 -0.29675 86 3PX -0.86171 0.11271 -0.16095 -0.05237 0.17962 87 3PY -0.06825 -0.03102 -0.48396 0.12891 -0.02571 88 3PZ 0.59009 -0.04411 0.19851 -0.06260 -0.06541 89 4XX 0.10735 -0.00551 -0.06038 0.00155 -0.02324 90 4YY -0.28553 0.01155 0.13277 -0.03263 0.01686 91 4ZZ 0.18440 -0.03025 -0.05831 0.04680 -0.00458 92 4XY -0.05979 0.02094 -0.00155 -0.00802 0.02349 93 4XZ -0.23415 0.03223 0.01060 -0.03169 0.03972 94 4YZ 0.06914 -0.00260 -0.01767 0.01271 -0.00453 95 9 C 1S 0.06135 -0.00202 0.03628 -0.00860 -0.00696 96 2S 0.71410 -0.02042 0.69309 -0.23905 -0.03825 97 2PX -0.09115 0.01415 -0.01630 -0.00752 0.00016 98 2PY 0.00836 0.02061 -0.09556 0.01201 0.01432 99 2PZ -0.07776 -0.05724 0.03404 0.06629 -0.02104 100 3S -3.70875 -0.04998 -1.82002 0.73440 0.16662 101 3PX -0.30005 0.05169 0.25765 -0.09323 0.08926 102 3PY 1.68528 0.05928 0.93108 -0.35520 -0.08066 103 3PZ -0.04778 -0.21191 -0.13374 0.13930 -0.23553 104 4XX 0.04713 0.05624 -0.13142 0.00867 0.02634 105 4YY -0.18324 -0.01396 -0.00439 0.03827 -0.02700 106 4ZZ -0.07102 -0.06633 -0.01646 0.06551 -0.01414 107 4XY 0.15339 -0.04135 -0.13467 0.04451 -0.03980 108 4XZ 0.37398 0.02734 0.04934 -0.01292 -0.01007 109 4YZ 0.12632 0.08855 0.02985 -0.09294 0.06224 110 10 C 1S -0.04008 -0.00679 0.00408 0.00281 -0.00577 111 2S -0.23139 -0.07682 0.23641 -0.02902 0.00795 112 2PX 0.01056 0.01546 -0.00228 -0.01023 -0.00751 113 2PY 0.10286 0.04750 -0.00632 -0.06864 0.00472 114 2PZ -0.13175 -0.04102 -0.08861 0.06104 -0.01941 115 3S 2.98393 0.28965 0.54742 -0.35868 0.15346 116 3PX 0.51726 0.01597 0.20587 -0.09576 0.01427 117 3PY -0.56413 0.02907 0.05754 -0.11441 0.07324 118 3PZ -1.49580 -0.16160 -0.28872 0.31018 -0.06350 119 4XX -0.19138 -0.03651 -0.04920 0.01636 -0.01636 120 4YY -0.14160 0.00679 0.04338 0.10202 -0.02388 121 4ZZ 0.31663 0.07772 -0.04178 -0.10148 0.03027 122 4XY -0.17739 0.01892 -0.14241 0.00265 0.00838 123 4XZ -0.08845 -0.00772 0.02231 0.02959 0.00266 124 4YZ 0.04741 -0.05950 0.03037 0.04493 -0.02835 125 11 C 1S 0.04007 -0.00687 -0.00408 -0.00284 -0.00577 126 2S 0.23141 -0.07745 -0.23615 0.02902 0.00784 127 2PX -0.01053 0.01547 0.00226 0.01019 -0.00756 128 2PY 0.10285 -0.04758 -0.00628 -0.06869 -0.00440 129 2PZ 0.13157 -0.04110 0.08854 -0.06107 -0.01916 130 3S -2.98340 0.29435 -0.54768 0.35928 0.15272 131 3PX -0.51746 0.01656 -0.20580 0.09579 0.01405 132 3PY -0.56348 -0.02804 0.05771 -0.11484 -0.07258 133 3PZ 1.49577 -0.16374 0.28883 -0.31039 -0.06257 134 4XX 0.19118 -0.03685 0.04911 -0.01641 -0.01634 135 4YY 0.14169 0.00679 -0.04332 -0.10208 -0.02338 136 4ZZ -0.31649 0.07812 0.04172 0.10156 0.02980 137 4XY -0.17740 -0.01882 -0.14245 0.00256 -0.00832 138 4XZ 0.08858 -0.00789 -0.02229 -0.02958 0.00281 139 4YZ 0.04730 0.05947 0.03046 0.04515 0.02814 140 12 C 1S -0.06136 -0.00196 -0.03628 0.00858 -0.00697 141 2S -0.71421 -0.01993 -0.69317 0.23888 -0.03883 142 2PX 0.09118 0.01403 0.01626 0.00755 0.00007 143 2PY 0.00832 -0.02074 -0.09559 0.01193 -0.01434 144 2PZ 0.07764 -0.05738 -0.03399 -0.06638 -0.02074 145 3S 3.70888 -0.05423 1.82026 -0.73367 0.16824 146 3PX 0.30062 0.05115 -0.25759 0.09356 0.08885 147 3PY 1.68519 -0.06119 0.93112 -0.35494 0.08139 148 3PZ 0.04644 -0.21193 0.13327 -0.14006 -0.23481 149 4XX -0.04696 0.05645 0.13141 -0.00856 0.02634 150 4YY 0.18334 -0.01433 0.00454 -0.03846 -0.02697 151 4ZZ 0.07074 -0.06634 0.01634 -0.06547 -0.01383 152 4XY 0.15341 0.04103 -0.13472 0.04468 0.03956 153 4XZ -0.37396 0.02779 -0.04920 0.01280 -0.01006 154 4YZ 0.12612 -0.08873 0.02983 -0.09321 -0.06179 155 13 C 1S 0.04106 0.00378 0.02652 -0.00786 0.00899 156 2S 0.30570 0.06465 0.18184 -0.03291 0.08221 157 2PX 0.09166 -0.00985 0.04018 -0.02269 -0.00196 158 2PY 0.10015 0.00964 -0.03301 0.01461 0.02565 159 2PZ -0.12904 -0.00314 -0.02934 0.00376 -0.01683 160 3S -2.30837 -0.15507 -1.41806 0.41533 -0.29739 161 3PX 0.86206 0.11139 0.16083 0.05317 0.17894 162 3PY -0.06859 0.03085 -0.48403 0.12903 0.02518 163 3PZ -0.59014 -0.04351 -0.19818 0.06226 -0.06548 164 4XX -0.10745 -0.00535 0.06038 -0.00165 -0.02322 165 4YY 0.28565 0.01107 -0.13276 0.03270 0.01667 166 4ZZ -0.18448 -0.02991 0.05834 -0.04684 -0.00431 167 4XY -0.05964 -0.02087 -0.00156 -0.00812 -0.02342 168 4XZ 0.23429 0.03190 -0.01065 0.03189 0.03951 169 4YZ 0.06882 0.00250 -0.01756 0.01268 0.00447 170 14 H 1S -0.04761 -0.00821 -0.04924 0.04266 -0.00130 171 2S 0.04739 -0.02382 -0.06033 0.05308 -0.04010 172 15 H 1S 0.12084 -0.01534 -0.00926 -0.01746 0.00370 173 2S -0.40286 -0.00136 -0.13115 0.08993 0.03034 174 16 H 1S -0.12094 -0.01513 0.00917 0.01748 0.00369 175 2S 0.40289 -0.00182 0.13112 -0.08982 0.03058 176 17 H 1S 0.15932 0.03389 0.04616 0.00625 0.03488 177 2S 0.02293 -0.04118 0.01944 -0.03659 -0.02675 178 18 H 1S 0.10417 0.00488 0.00483 -0.00117 -0.00084 179 2S -0.36856 0.02791 -0.07075 0.05312 0.00955 180 19 H 1S -0.10416 0.00506 -0.00481 0.00116 -0.00086 181 2S 0.36858 0.02740 0.07074 -0.05306 0.00966 182 20 H 1S -0.19063 -0.04244 0.15205 -0.32090 0.04757 183 2S 0.17988 0.04704 -0.67115 0.26560 0.01331 184 21 H 1S 0.19060 -0.04288 -0.15196 0.32104 0.04646 185 2S -0.17968 0.04772 0.67105 -0.26558 0.01415 186 22 H 1S 0.04762 -0.00821 0.04926 -0.04268 -0.00113 187 2S -0.04747 -0.02361 0.06034 -0.05326 -0.03983 188 23 H 1S -0.15925 0.03416 -0.04617 -0.00611 0.03502 189 2S -0.02298 -0.04117 -0.01937 0.03648 -0.02689 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13273 3.13757 4.01176 4.12439 1 1 C 1S 0.00001 0.00001 0.00001 -0.12397 0.00031 2 2S -0.00005 0.00001 0.00001 0.95574 -0.00141 3 2PX -0.00005 0.00000 0.00000 -0.16552 0.00000 4 2PY 0.05143 -0.24439 -0.21407 -0.00001 0.05160 5 2PZ 0.00001 -0.00001 0.00000 0.08549 -0.00001 6 3S -0.00023 -0.00014 -0.00014 -2.06835 -0.00292 7 3PX -0.00005 -0.00005 -0.00004 -0.78682 -0.00058 8 3PY 0.04756 -0.62924 -0.54756 0.00006 0.38798 9 3PZ 0.00003 0.00001 0.00001 0.18642 0.00059 10 4XX 0.00001 0.00004 0.00003 -0.59092 0.00101 11 4YY -0.00004 -0.00001 -0.00001 -0.37887 0.00121 12 4ZZ 0.00005 0.00006 0.00005 -0.54387 0.00110 13 4XY 0.03214 -0.31462 -0.27700 -0.00002 -0.11064 14 4XZ 0.00000 0.00000 0.00000 0.03171 0.00011 15 4YZ 0.00789 0.13863 0.12323 -0.00001 0.00763 16 2 C 1S -0.00367 -0.05433 -0.03778 0.00131 0.08451 17 2S -0.00773 -0.11705 -0.14632 0.15119 -0.85431 18 2PX 0.01489 -0.28910 -0.27612 0.06704 -0.15684 19 2PY -0.01930 0.18234 0.14672 -0.04209 -0.10591 20 2PZ -0.00817 0.16441 0.12546 0.02326 0.05901 21 3S 0.26696 2.62489 2.08852 -0.95607 2.92366 22 3PX -0.17786 -0.84821 -0.76484 0.33878 -1.42643 23 3PY -0.16180 -0.37607 -0.22289 -0.07627 -0.59822 24 3PZ 0.15783 1.38042 1.23320 -0.43851 1.69726 25 4XX -0.01335 0.19923 0.17138 0.01458 0.46743 26 4YY 0.04310 -0.19536 -0.14075 -0.01748 0.52678 27 4ZZ -0.02469 -0.01152 0.04012 0.01150 0.39690 28 4XY -0.08454 -0.33247 -0.31354 -0.07756 0.00825 29 4XZ 0.00132 -0.36059 -0.34529 0.05406 -0.15220 30 4YZ 0.10927 0.27024 0.22162 0.06954 -0.01168 31 3 C 1S 0.00366 0.05434 0.03779 0.00129 -0.08571 32 2S 0.00775 0.11715 0.14646 0.15147 0.86226 33 2PX -0.01497 0.28905 0.27609 0.06706 0.15719 34 2PY -0.01932 0.18229 0.14669 0.04206 -0.10545 35 2PZ 0.00823 -0.16434 -0.12538 0.02325 -0.05918 36 3S -0.26660 -2.62479 -2.08850 -0.95643 -2.92106 37 3PX 0.17781 0.84830 0.76494 0.33906 1.42649 38 3PY -0.16198 -0.37622 -0.22306 0.07589 -0.59851 39 3PZ -0.15774 -1.38024 -1.23311 -0.43861 -1.69733 40 4XX 0.01339 -0.19925 -0.17143 0.01446 -0.47247 41 4YY -0.04311 0.19539 0.14077 -0.01769 -0.53115 42 4ZZ 0.02467 0.01154 -0.04010 0.01138 -0.40170 43 4XY -0.08451 -0.33247 -0.31354 0.07759 0.00813 44 4XZ -0.00140 0.36054 0.34528 0.05412 0.15235 45 4YZ 0.10924 0.27020 0.22157 -0.06954 -0.01167 46 4 H 1S 0.00001 0.00000 0.00000 0.21763 0.00006 47 2S 0.00001 0.00002 0.00002 -0.05434 0.00042 48 5 H 1S 0.00000 0.00000 -0.00001 0.24394 -0.00002 49 2S 0.00001 0.00002 0.00003 0.04136 0.00021 50 6 O 1S -0.00818 0.00900 0.00162 -0.39384 -0.40287 51 2S -0.02814 -0.37936 -0.31917 -0.40213 -0.63429 52 2PX 0.02231 -0.01400 -0.00489 -0.04677 -0.04907 53 2PY -0.00407 0.02351 0.02234 -0.13942 -0.16617 54 2PZ -0.00995 -0.01895 -0.01595 0.04428 0.03969 55 3S 0.23005 1.26431 1.14176 4.81414 5.56461 56 3PX -0.00863 1.19554 1.04433 0.11546 0.85410 57 3PY 0.05894 0.01970 0.00974 0.97363 0.87213 58 3PZ -0.01630 -0.65555 -0.58307 -0.16638 -0.61684 59 4XX 0.00288 0.35197 0.29735 -1.26863 -1.15550 60 4YY -0.03982 -0.25976 -0.24329 -1.17532 -1.26474 61 4ZZ -0.00594 0.19266 0.14270 -1.33760 -1.38048 62 4XY -0.03970 0.36826 0.32368 -0.09156 0.14430 63 4XZ -0.03672 -0.33639 -0.30743 -0.08599 -0.24452 64 4YZ 0.02824 -0.19784 -0.16569 0.00685 -0.11737 65 7 O 1S 0.00818 -0.00901 -0.00163 -0.39382 0.40267 66 2S 0.02816 0.37934 0.31913 -0.40208 0.63386 67 2PX -0.02230 0.01399 0.00488 -0.04678 0.04937 68 2PY -0.00405 0.02355 0.02238 0.13942 -0.16605 69 2PZ 0.00995 0.01895 0.01596 0.04428 -0.03979 70 3S -0.23009 -1.26443 -1.14172 4.81368 -5.56139 71 3PX 0.00834 -1.19559 -1.04435 0.11538 -0.85404 72 3PY 0.05881 0.01974 0.00974 -0.97351 0.87115 73 3PZ 0.01647 0.65575 0.58321 -0.16635 0.61648 74 4XX -0.00294 -0.35188 -0.29729 -1.26857 1.15518 75 4YY 0.03992 0.25970 0.24322 -1.17527 1.26398 76 4ZZ 0.00587 -0.19277 -0.14283 -1.33752 1.37999 77 4XY -0.03956 0.36833 0.32373 0.09160 0.14392 78 4XZ 0.03679 0.33645 0.30747 -0.08598 0.24404 79 4YZ 0.02816 -0.19796 -0.16577 -0.00688 -0.11707 80 8 C 1S 0.00078 -0.04245 0.01463 -0.00348 0.01345 81 2S -0.02982 -0.23153 -0.15356 0.15348 -0.52658 82 2PX 0.07576 -0.06193 0.06473 0.01316 0.00697 83 2PY -0.12479 0.03602 -0.03857 -0.02597 -0.00345 84 2PZ -0.08794 0.08290 -0.04313 -0.02071 0.05046 85 3S -0.15514 1.84617 -0.02780 -0.26544 1.18632 86 3PX 0.49713 -0.57155 -0.12083 0.15414 -0.62654 87 3PY -0.75721 -0.29849 -0.13927 -0.01245 -0.38931 88 3PZ -0.25180 0.29511 -0.04199 -0.08361 0.13358 89 4XX -0.18921 0.02234 -0.00559 -0.07030 0.16886 90 4YY 0.36478 0.03028 -0.00701 -0.03273 0.20627 91 4ZZ -0.18389 -0.05644 0.13584 -0.05662 0.18680 92 4XY 0.07615 -0.15427 0.18497 0.01807 -0.00119 93 4XZ 0.22092 -0.11088 0.06754 0.04178 -0.05872 94 4YZ -0.09491 0.12339 -0.17095 -0.00164 0.00200 95 9 C 1S 0.00654 0.05212 -0.02011 0.02132 -0.00086 96 2S -0.09696 0.35696 0.32841 -0.35049 0.49078 97 2PX 0.12167 -0.00980 -0.02293 -0.00064 -0.00823 98 2PY 0.12828 0.00591 -0.09197 0.01530 -0.00367 99 2PZ -0.31027 -0.10850 0.17203 0.01098 -0.03385 100 3S -0.71200 -2.19314 0.31412 0.34438 -1.33098 101 3PX 0.57969 -0.09641 0.21537 0.02580 0.03104 102 3PY 0.20437 1.00291 -0.07255 -0.22750 0.79717 103 3PZ -1.32191 0.06897 0.12040 -0.14593 0.02907 104 4XX 0.20191 -0.04282 -0.10838 0.15671 -0.15626 105 4YY -0.06384 0.29898 -0.37354 0.12178 -0.12695 106 4ZZ -0.21683 -0.32924 0.32835 0.15184 -0.18109 107 4XY -0.24048 -0.02012 -0.00176 -0.00229 -0.00917 108 4XZ -0.06499 0.27452 -0.27240 -0.01695 0.08233 109 4YZ 0.56791 -0.01072 -0.00942 0.02033 0.01425 110 10 C 1S -0.00195 -0.03544 0.04250 0.01060 0.02360 111 2S 0.01621 0.24364 0.02639 -0.10529 -0.29314 112 2PX 0.06395 0.00048 -0.00420 -0.01508 0.03563 113 2PY 0.40648 -0.03705 0.05016 0.00436 -0.02155 114 2PZ -0.24616 -0.10813 0.05051 0.02219 -0.05313 115 3S 0.21728 1.38472 -1.17667 -0.05951 0.98259 116 3PX 0.16112 0.34334 -0.13376 -0.01862 0.10241 117 3PY 1.38239 -0.31107 0.32701 -0.00319 -0.27357 118 3PZ -0.97371 -0.62986 0.45382 0.03597 -0.48248 119 4XX 0.00467 -0.24450 0.22838 0.06159 0.06537 120 4YY -0.64559 0.23452 -0.28333 0.04521 0.22201 121 4ZZ 0.62319 -0.15374 0.09389 0.01952 0.18854 122 4XY 0.13825 0.05685 -0.14532 0.01290 0.00191 123 4XZ -0.18776 0.05256 -0.07169 0.02763 -0.03240 124 4YZ -0.36642 -0.47013 0.54617 0.00450 -0.02982 125 11 C 1S 0.00195 0.03543 -0.04250 0.01062 -0.02470 126 2S -0.01621 -0.24352 -0.02634 -0.10566 0.30085 127 2PX -0.06386 -0.00051 0.00423 -0.01505 -0.03550 128 2PY 0.40660 -0.03698 0.05014 -0.00432 -0.02120 129 2PZ 0.24599 0.10811 -0.05055 0.02217 0.05300 130 3S -0.21733 -1.38466 1.17674 -0.05880 -0.97997 131 3PX -0.16076 -0.34344 0.13392 -0.01879 -0.10285 132 3PY 1.38290 -0.31083 0.32670 0.00336 -0.27388 133 3PZ 0.97311 0.63002 -0.45396 0.03577 0.48307 134 4XX -0.00462 0.24450 -0.22847 0.06166 -0.06971 135 4YY 0.64525 -0.23494 0.28381 0.04541 -0.22613 136 4ZZ -0.62291 0.15411 -0.09430 0.01969 -0.19288 137 4XY 0.13859 0.05670 -0.14513 -0.01291 0.00186 138 4XZ 0.18764 -0.05274 0.07186 0.02764 0.03243 139 4YZ -0.36711 -0.46991 0.54598 -0.00453 -0.02978 140 12 C 1S -0.00653 -0.05212 0.02011 0.02132 0.00011 141 2S 0.09700 -0.35703 -0.32848 -0.35040 -0.48619 142 2PX -0.12166 0.00979 0.02292 -0.00068 0.00836 143 2PY 0.12846 0.00596 -0.09205 -0.01532 -0.00336 144 2PZ 0.31022 0.10850 -0.17198 0.01096 0.03413 145 3S 0.71190 2.19337 -0.31398 0.34416 1.33280 146 3PX -0.57985 0.09666 -0.21540 0.02614 -0.03056 147 3PY 0.20504 1.00286 -0.07262 0.22740 0.79715 148 3PZ 1.32184 -0.06967 -0.12059 -0.14616 -0.03017 149 4XX -0.20202 0.04287 0.10834 0.15669 0.15367 150 4YY 0.06440 -0.29897 0.37355 0.12171 0.12399 151 4ZZ 0.21638 0.32921 -0.32830 0.15182 0.17886 152 4XY -0.24046 -0.02032 -0.00153 0.00230 -0.00893 153 4XZ 0.06518 -0.27454 0.27249 -0.01694 -0.08279 154 4YZ 0.56798 -0.01038 -0.00986 -0.02034 0.01420 155 13 C 1S -0.00079 0.04246 -0.01463 -0.00348 -0.01469 156 2S 0.02984 0.23157 0.15362 0.15350 0.53445 157 2PX -0.07580 0.06195 -0.06475 0.01319 -0.00700 158 2PY -0.12473 0.03599 -0.03853 0.02595 -0.00327 159 2PZ 0.08800 -0.08294 0.04313 -0.02071 -0.05050 160 3S 0.15525 -1.84640 0.02767 -0.26553 -1.18319 161 3PX -0.49727 0.57166 0.12091 0.15402 0.62727 162 3PY -0.75703 -0.29868 -0.13924 0.01251 -0.38965 163 3PZ 0.25224 -0.29490 0.04212 -0.08376 -0.13360 164 4XX 0.18926 -0.02242 0.00563 -0.07033 -0.17387 165 4YY -0.36490 -0.03013 0.00680 -0.03272 -0.21057 166 4ZZ 0.18394 0.05636 -0.13571 -0.05663 -0.19173 167 4XY 0.07596 -0.15423 0.18494 -0.01805 -0.00113 168 4XZ -0.22099 0.11097 -0.06767 0.04179 0.05870 169 4YZ -0.09455 0.12342 -0.17103 0.00163 0.00194 170 14 H 1S -0.01128 -0.01645 -0.00714 0.00449 -0.00924 171 2S -0.03330 0.02634 0.06461 -0.02364 0.18321 172 15 H 1S 0.01990 -0.12495 0.16485 -0.01650 0.00075 173 2S -0.04838 -0.11955 -0.09066 0.10144 -0.20478 174 16 H 1S -0.01991 0.12493 -0.16489 -0.01645 -0.00034 175 2S 0.04837 0.11951 0.09061 0.10144 0.20405 176 17 H 1S -0.02204 0.07026 0.10050 0.03220 0.12436 177 2S -0.02852 0.04622 -0.10959 -0.02977 -0.03761 178 18 H 1S 0.00508 -0.21474 0.21445 0.00759 0.02702 179 2S -0.02161 -0.06649 -0.00715 -0.00074 -0.14086 180 19 H 1S -0.00507 0.21471 -0.21445 0.00767 -0.02661 181 2S 0.02162 0.06647 0.00715 -0.00078 0.13965 182 20 H 1S -0.08598 -0.13722 -0.10025 0.08419 0.01901 183 2S -0.01990 -0.20335 -0.21246 -0.07808 -0.50183 184 21 H 1S 0.08594 0.13721 0.10024 0.08415 -0.01845 185 2S 0.01982 0.20338 0.21246 -0.07793 0.50078 186 22 H 1S 0.01128 0.01646 0.00714 0.00453 0.00975 187 2S 0.03329 -0.02639 -0.06465 -0.02356 -0.18471 188 23 H 1S 0.02204 -0.07024 -0.10047 0.03224 -0.12384 189 2S 0.02854 -0.04616 0.10963 -0.02978 0.03659 181 182 183 184 185 V V V V V Eigenvalues -- 4.12770 4.22308 4.28841 4.36074 4.37985 1 1 C 1S 0.06788 -0.06152 -0.42864 -0.17060 0.00011 2 2S -0.26767 0.31338 2.39262 1.13088 -0.00063 3 2PX -0.01376 -0.00854 -0.14979 -0.07002 0.00005 4 2PY -0.00018 -0.00001 0.00006 0.00002 -0.00598 5 2PZ 0.00849 -0.01767 0.07114 0.00902 0.00000 6 3S -0.74340 0.52698 2.26400 0.82102 -0.00057 7 3PX -0.18677 0.12132 0.02005 -0.02638 -0.00004 8 3PY -0.00128 -0.00011 0.00008 -0.00004 -0.17724 9 3PZ 0.13642 0.02837 -0.14182 0.17709 -0.00008 10 4XX 0.20201 -0.22670 -1.67889 -0.75714 0.00045 11 4YY 0.24035 -0.23845 -1.86095 -0.78473 0.00048 12 4ZZ 0.23540 -0.22950 -1.60922 -0.67879 0.00043 13 4XY 0.00036 0.00004 0.00001 0.00002 0.03137 14 4XZ 0.03814 -0.01912 0.03392 0.05068 -0.00001 15 4YZ -0.00002 0.00000 -0.00001 0.00000 -0.01146 16 2 C 1S -0.18335 0.10047 0.09053 -0.27585 0.12030 17 2S 1.21090 -0.54775 -0.32782 1.45153 -0.95931 18 2PX 0.05629 -0.00607 -0.00606 0.02189 -0.01408 19 2PY -0.07527 0.05433 -0.01801 -0.04594 -0.08734 20 2PZ -0.02642 -0.00181 0.03048 -0.09478 0.02037 21 3S 0.34404 -0.35523 -0.20488 1.13162 -0.45487 22 3PX 0.01301 -0.20424 0.06643 0.03533 0.26276 23 3PY 0.02958 -0.09940 0.20180 0.04222 -0.03024 24 3PZ -0.08484 0.15610 -0.12771 0.20001 0.05467 25 4XX -0.75912 0.37084 0.27065 -1.08541 0.58707 26 4YY -0.66679 0.34361 0.26050 -0.94504 0.65286 27 4ZZ -0.74048 0.40131 0.32007 -1.06044 0.53465 28 4XY 0.02144 -0.03176 -0.01098 0.03347 -0.03564 29 4XZ 0.03349 -0.05190 0.02877 0.05809 -0.01312 30 4YZ 0.00122 0.01905 -0.02275 0.00513 0.00504 31 3 C 1S -0.18278 0.10049 0.09046 -0.27590 -0.12022 32 2S 1.20517 -0.54803 -0.32718 1.45199 0.95890 33 2PX 0.05524 -0.00614 -0.00598 0.02189 0.01407 34 2PY 0.07597 -0.05430 0.01795 0.04589 -0.08736 35 2PZ -0.02604 -0.00177 0.03044 -0.09477 -0.02032 36 3S 0.36364 -0.35354 -0.20611 1.13152 0.45446 37 3PX 0.00334 -0.20516 0.06702 0.03544 -0.26276 38 3PY -0.02553 0.09971 -0.20208 -0.04250 -0.03016 39 3PZ -0.07323 0.15698 -0.12854 0.19967 -0.05475 40 4XX -0.75598 0.37100 0.27027 -1.08569 -0.58675 41 4YY -0.66327 0.34375 0.26010 -0.94536 -0.65261 42 4ZZ -0.73780 0.40142 0.31973 -1.06065 -0.53438 43 4XY -0.02147 0.03174 0.01095 -0.03349 -0.03561 44 4XZ 0.03245 -0.05197 0.02885 0.05813 0.01309 45 4YZ -0.00118 -0.01905 0.02276 -0.00515 0.00505 46 4 H 1S 0.02029 0.01063 0.05887 0.05654 -0.00003 47 2S 0.08307 -0.04001 -0.53091 -0.14932 0.00009 48 5 H 1S 0.00291 -0.00853 0.09798 0.01494 -0.00001 49 2S 0.05659 -0.11198 -0.43826 -0.26352 0.00017 50 6 O 1S -0.02940 0.02769 0.08769 0.05962 0.09824 51 2S -0.07512 0.07157 -0.03073 0.03471 0.08370 52 2PX 0.04521 -0.03051 -0.04023 0.03319 0.03979 53 2PY -0.01047 0.00980 0.06796 0.05891 0.05572 54 2PZ -0.01374 0.00785 0.01259 -0.02925 -0.01998 55 3S 0.50562 -0.50921 -0.92844 -0.87209 -1.11498 56 3PX 0.01163 -0.04642 -0.04672 -0.07121 -0.00047 57 3PY 0.16733 -0.13666 0.07230 -0.02209 -0.12688 58 3PZ -0.07308 0.05833 0.05925 -0.04060 0.01698 59 4XX -0.04211 0.05068 0.32261 0.29628 0.36341 60 4YY -0.09113 0.09592 0.51921 0.26064 0.33322 61 4ZZ -0.06474 0.07007 0.22695 0.23744 0.36627 62 4XY 0.04559 -0.04988 -0.18210 -0.03608 0.02559 63 4XZ -0.08143 0.05307 -0.02574 -0.12286 -0.04400 64 4YZ -0.04603 0.03492 0.07170 -0.03702 -0.02141 65 7 O 1S -0.03208 0.02746 0.08784 0.05957 -0.09830 66 2S -0.07937 0.07117 -0.03046 0.03470 -0.08373 67 2PX 0.04489 -0.03056 -0.04019 0.03319 -0.03980 68 2PY 0.01156 -0.00969 -0.06797 -0.05887 0.05576 69 2PZ -0.01348 0.00788 0.01257 -0.02926 0.02000 70 3S 0.54280 -0.50591 -0.93070 -0.87172 1.11577 71 3PX 0.01737 -0.04591 -0.04712 -0.07127 0.00055 72 3PY -0.17317 0.13616 -0.07189 0.02208 -0.12687 73 3PZ -0.07724 0.05798 0.05953 -0.04057 -0.01697 74 4XX -0.04979 0.05000 0.32301 0.29606 -0.36365 75 4YY -0.09953 0.09516 0.51965 0.26046 -0.33353 76 4ZZ -0.07389 0.06925 0.22745 0.23726 -0.36647 77 4XY -0.04655 0.04980 0.18217 0.03610 0.02551 78 4XZ -0.08306 0.05295 -0.02561 -0.12283 0.04405 79 4YZ 0.04682 -0.03486 -0.07175 0.03702 -0.02141 80 8 C 1S -0.16661 -0.27406 -0.01242 0.03686 0.14540 81 2S 1.05994 1.43553 0.07962 -0.21208 -0.92107 82 2PX -0.00381 0.02894 0.00400 -0.03261 -0.03208 83 2PY -0.02772 -0.00366 -0.00605 0.00004 -0.04597 84 2PZ -0.00028 -0.01930 0.01526 -0.02698 0.00133 85 3S 0.44728 1.16024 0.14581 -0.11261 -0.17841 86 3PX 0.08888 -0.06476 -0.03731 0.07538 -0.10591 87 3PY 0.03954 0.08227 0.05316 -0.01193 -0.05409 88 3PZ -0.04885 0.02885 -0.03539 0.11942 0.31039 89 4XX -0.67075 -1.04114 -0.04453 0.13876 0.57991 90 4YY -0.57922 -0.90626 -0.04615 0.13132 0.66218 91 4ZZ -0.66537 -1.02879 -0.05368 0.14435 0.54361 92 4XY -0.00555 -0.02545 -0.00110 0.01229 0.02345 93 4XZ -0.00002 -0.03210 0.01157 -0.01208 0.02698 94 4YZ 0.00890 0.00799 0.00244 -0.00568 -0.03011 95 9 C 1S -0.10293 -0.11092 0.00695 0.03330 0.19967 96 2S 0.63039 0.56335 -0.06305 -0.05325 -0.75224 97 2PX 0.02047 0.05657 0.00889 0.00102 -0.02358 98 2PY -0.04704 0.03483 -0.02490 0.01996 -0.05241 99 2PZ 0.05389 -0.12197 0.04170 -0.05468 -0.08303 100 3S 0.21956 0.59002 -0.18273 -0.07772 -1.41514 101 3PX 0.02606 -0.18207 -0.07235 0.08912 -0.07511 102 3PY -0.01538 -0.05894 -0.00160 0.01348 0.65995 103 3PZ -0.05924 0.21464 0.05941 0.09817 -0.04536 104 4XX -0.35736 -0.33513 0.04022 0.04417 0.69421 105 4YY -0.40532 -0.44964 0.03335 0.11976 0.64309 106 4ZZ -0.28503 -0.45951 0.10200 0.00842 0.55240 107 4XY -0.03070 -0.04265 0.02451 -0.02965 0.02061 108 4XZ -0.07331 -0.01770 -0.01900 -0.00581 0.10657 109 4YZ -0.00652 0.11336 -0.04781 0.03085 0.03356 110 10 C 1S -0.19048 0.18090 -0.13465 0.18653 0.20256 111 2S 1.30430 -0.98047 0.76632 -0.99316 -1.24558 112 2PX 0.01574 0.02947 0.00637 -0.02437 -0.02511 113 2PY -0.05775 0.05008 -0.03798 0.02333 -0.15018 114 2PZ -0.00222 -0.11868 0.06638 -0.06857 -0.03160 115 3S 0.42492 -0.86330 0.39987 -0.65988 -0.31044 116 3PX -0.04845 -0.03742 -0.01647 0.04639 0.23218 117 3PY 0.06577 -0.04955 -0.01275 0.00374 0.07458 118 3PZ 0.06631 0.23179 -0.07179 0.11514 -0.35736 119 4XX -0.74280 0.69575 -0.51552 0.70882 0.78068 120 4YY -0.70293 0.61080 -0.47270 0.63344 0.97512 121 4ZZ -0.76351 0.75214 -0.54264 0.71448 0.76665 122 4XY 0.00399 0.02517 0.00237 -0.01241 -0.02193 123 4XZ 0.01024 -0.01207 0.02124 -0.03392 0.00277 124 4YZ 0.00268 -0.04901 0.01553 0.00418 -0.01332 125 11 C 1S -0.19033 0.18097 -0.13476 0.18635 -0.20254 126 2S 1.30245 -0.98098 0.76713 -0.99201 1.24548 127 2PX 0.01599 0.02947 0.00634 -0.02439 0.02506 128 2PY 0.05787 -0.05009 0.03792 -0.02345 -0.15016 129 2PZ -0.00260 -0.11868 0.06642 -0.06849 0.03165 130 3S 0.43148 -0.86278 0.39964 -0.65935 0.31027 131 3PX -0.04779 -0.03728 -0.01643 0.04632 -0.23220 132 3PY -0.06393 0.04980 0.01275 -0.00363 0.07480 133 3PZ 0.06315 0.23134 -0.07153 0.11528 0.35740 134 4XX -0.74242 0.69599 -0.51593 0.70817 -0.78059 135 4YY -0.70154 0.61123 -0.47332 0.63252 -0.97505 136 4ZZ -0.76231 0.75240 -0.54312 0.71373 -0.76655 137 4XY -0.00397 -0.02520 -0.00234 0.01239 -0.02201 138 4XZ 0.01003 -0.01208 0.02126 -0.03390 -0.00276 139 4YZ -0.00252 0.04910 -0.01560 -0.00419 -0.01322 140 12 C 1S -0.10294 -0.11087 0.00689 0.03329 -0.19968 141 2S 0.63370 0.56333 -0.06312 -0.05331 0.75223 142 2PX 0.02041 0.05657 0.00892 0.00101 0.02357 143 2PY 0.04708 -0.03489 0.02493 -0.01997 -0.05238 144 2PZ 0.05367 -0.12199 0.04175 -0.05457 0.08305 145 3S 0.21067 0.58893 -0.18173 -0.07748 1.41529 146 3PX 0.02633 -0.18208 -0.07250 0.08910 0.07517 147 3PY 0.01002 0.05849 0.00212 -0.01321 0.66001 148 3PZ -0.05905 0.21454 0.05944 0.09828 0.04511 149 4XX -0.35840 -0.33499 0.04011 0.04414 -0.69419 150 4YY -0.40618 -0.44961 0.03331 0.11974 -0.64311 151 4ZZ -0.28626 -0.45933 0.10194 0.00854 -0.55246 152 4XY 0.03071 0.04263 -0.02453 0.02964 0.02057 153 4XZ -0.07277 -0.01767 -0.01908 -0.00587 -0.10659 154 4YZ 0.00652 -0.11338 0.04788 -0.03081 0.03361 155 13 C 1S -0.16649 -0.27402 -0.01250 0.03695 -0.14547 156 2S 1.05615 1.43504 0.08036 -0.21250 0.92141 157 2PX -0.00374 0.02894 0.00400 -0.03260 0.03210 158 2PY 0.02775 0.00366 0.00603 -0.00004 -0.04598 159 2PZ 0.00006 -0.01927 0.01523 -0.02698 -0.00132 160 3S 0.45515 1.16084 0.14549 -0.11339 0.17870 161 3PX 0.08452 -0.06509 -0.03693 0.07533 0.10586 162 3PY -0.03688 -0.08201 -0.05343 0.01184 -0.05427 163 3PZ -0.04802 0.02903 -0.03546 0.11939 -0.31035 164 4XX -0.66950 -1.04091 -0.04489 0.13905 -0.58017 165 4YY -0.57767 -0.90602 -0.04660 0.13169 -0.66244 166 4ZZ -0.66396 -1.02857 -0.05405 0.14465 -0.54384 167 4XY 0.00557 0.02545 0.00111 -0.01230 0.02343 168 4XZ -0.00043 -0.03213 0.01160 -0.01208 -0.02700 169 4YZ -0.00896 -0.00805 -0.00246 0.00568 -0.03003 170 14 H 1S 0.06813 0.08774 -0.00121 -0.02110 -0.08578 171 2S -0.19277 -0.25778 0.00898 -0.04886 0.15899 172 15 H 1S 0.05960 0.04755 0.00786 -0.02034 -0.08242 173 2S -0.08622 -0.12402 0.01695 0.03328 -0.05236 174 16 H 1S 0.05961 0.04752 0.00785 -0.02033 0.08243 175 2S -0.08759 -0.12413 0.01705 0.03336 0.05236 176 17 H 1S 0.06593 0.07178 -0.00418 0.00005 0.02485 177 2S -0.15130 -0.27597 -0.06131 0.13387 -0.20272 178 18 H 1S 0.07589 -0.05784 0.06032 -0.08987 0.04493 179 2S -0.19341 0.08320 -0.09702 0.16669 -0.26642 180 19 H 1S 0.07607 -0.05782 0.06024 -0.08993 -0.04493 181 2S -0.19432 0.08302 -0.09692 0.16688 0.26640 182 20 H 1S 0.08549 -0.01535 -0.08029 0.09935 0.05365 183 2S -0.17726 0.25295 -0.01551 -0.23764 -0.12495 184 21 H 1S 0.08557 -0.01535 -0.08031 0.09938 -0.05364 185 2S -0.18072 0.25270 -0.01523 -0.23737 0.12502 186 22 H 1S 0.06808 0.08770 -0.00118 -0.02108 0.08581 187 2S -0.19144 -0.25766 0.00878 -0.04875 -0.15903 188 23 H 1S 0.06680 0.07185 -0.00427 0.00007 -0.02484 189 2S -0.15156 -0.27601 -0.06120 0.13374 0.20267 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60322 4.87093 1 1 C 1S -0.04506 0.00003 -0.00001 -0.00003 2 2S 0.21398 -0.00020 0.00005 0.00009 3 2PX -0.05542 0.00000 0.00001 -0.00002 4 2PY 0.00000 0.00110 -0.02508 0.05381 5 2PZ 0.00665 0.00002 -0.00001 -0.00001 6 3S -0.03326 -0.00044 0.00040 0.00016 7 3PX -0.02988 -0.00012 0.00011 0.00007 8 3PY 0.00000 -0.06112 -0.10464 0.04673 9 3PZ 0.10189 -0.00009 -0.00005 0.00008 10 4XX -0.18174 0.00014 -0.00005 -0.00009 11 4YY -0.15408 0.00015 -0.00008 -0.00009 12 4ZZ -0.17139 0.00013 -0.00004 -0.00010 13 4XY 0.00000 -0.00814 0.02066 -0.02153 14 4XZ -0.00266 -0.00001 0.00000 0.00000 15 4YZ 0.00000 -0.01135 0.00287 0.00287 16 2 C 1S 0.03355 0.04670 0.31059 -0.18575 17 2S 0.05320 -0.23206 -1.25866 0.07121 18 2PX 0.01415 0.00465 0.00588 -0.07544 19 2PY -0.01683 -0.02114 -0.14748 0.04651 20 2PZ 0.00967 -0.02958 0.10661 -0.04504 21 3S -0.59245 -0.11343 -3.68896 4.80571 22 3PX 0.01165 -0.53536 0.13444 -0.43901 23 3PY -0.09412 -0.21276 0.93500 -1.07412 24 3PZ -0.24080 0.51695 -0.73545 1.72946 25 4XX 0.03738 0.17833 1.10328 -0.39248 26 4YY 0.07335 0.23386 1.31676 -0.58782 27 4ZZ 0.07160 0.17602 1.09330 -0.47042 28 4XY -0.02967 -0.01088 0.00411 -0.00299 29 4XZ -0.01267 -0.05362 -0.02105 -0.01959 30 4YZ -0.01692 0.02538 0.05675 -0.02250 31 3 C 1S 0.03357 -0.04651 -0.31061 0.18577 32 2S 0.05314 0.23129 1.25872 -0.07123 33 2PX 0.01413 -0.00464 -0.00589 0.07541 34 2PY 0.01684 -0.02111 -0.14750 0.04651 35 2PZ 0.00968 0.02966 -0.10659 0.04504 36 3S -0.59272 0.11234 3.68919 -4.80566 37 3PX 0.01171 0.53544 -0.13455 0.43919 38 3PY 0.09408 -0.21288 0.93505 -1.07434 39 3PZ -0.24087 -0.51725 0.73542 -1.72924 40 4XX 0.03744 -0.17763 -1.10333 0.39252 41 4YY 0.07345 -0.23325 -1.31681 0.58785 42 4ZZ 0.07167 -0.17533 -1.09337 0.47047 43 4XY 0.02967 -0.01085 0.00412 -0.00301 44 4XZ -0.01269 0.05359 0.02104 0.01956 45 4YZ 0.01693 0.02538 0.05678 -0.02251 46 4 H 1S 0.04393 0.00000 -0.00002 0.00002 47 2S -0.00083 0.00000 -0.00003 0.00002 48 5 H 1S 0.01825 0.00003 -0.00002 -0.00001 49 2S -0.07026 0.00010 -0.00002 -0.00007 50 6 O 1S -0.05021 0.00600 0.07065 -0.14314 51 2S -0.11599 -0.04435 0.10903 -0.38787 52 2PX -0.01285 0.02061 0.03440 -0.04987 53 2PY -0.01936 0.01522 0.04155 -0.05879 54 2PZ 0.01894 0.00465 -0.03698 0.02494 55 3S 0.80849 0.22701 -1.35958 2.85317 56 3PX 0.10601 0.10700 -0.14829 0.66255 57 3PY 0.15833 0.03429 -0.16463 0.41685 58 3PZ -0.09113 -0.11122 0.05967 -0.29693 59 4XX -0.14953 0.06076 0.26283 -0.37543 60 4YY -0.12388 0.02395 0.25082 -0.46336 61 4ZZ -0.18380 0.03954 0.28011 -0.50521 62 4XY -0.01555 0.02522 0.05483 0.03118 63 4XZ -0.01550 -0.02934 -0.11928 -0.01065 64 4YZ 0.00830 -0.02746 -0.03852 -0.01418 65 7 O 1S -0.05021 -0.00610 -0.07059 0.14316 66 2S -0.11600 0.04416 -0.10892 0.38791 67 2PX -0.01285 -0.02065 -0.03440 0.04989 68 2PY 0.01937 0.01529 0.04152 -0.05878 69 2PZ 0.01893 -0.00463 0.03700 -0.02494 70 3S 0.80847 -0.22545 1.35861 -2.85361 71 3PX 0.10600 -0.10686 0.14825 -0.66261 72 3PY -0.15835 0.03401 -0.16442 0.41687 73 3PZ -0.09112 0.11128 -0.05967 0.29699 74 4XX -0.14953 -0.06112 -0.26258 0.37550 75 4YY -0.12389 -0.02426 -0.25061 0.46347 76 4ZZ -0.18381 -0.03991 -0.27990 0.50526 77 4XY 0.01554 0.02521 0.05485 0.03120 78 4XZ -0.01551 0.02941 0.11928 0.01066 79 4YZ -0.00829 -0.02750 -0.03852 -0.01420 80 8 C 1S 0.15497 -0.29139 -0.11657 -0.17103 81 2S -0.79151 1.32775 0.58124 0.43156 82 2PX -0.05393 0.05424 0.04240 -0.02022 83 2PY 0.02486 0.05014 0.01609 -0.00946 84 2PZ 0.05706 -0.03211 -0.00606 -0.00109 85 3S -1.21317 2.29850 1.01353 3.92791 86 3PX 0.17608 -0.15614 -0.15121 -0.65347 87 3PY -0.10621 -0.32372 -0.04775 -0.64158 88 3PZ -0.15417 -0.00271 -0.05631 0.74987 89 4XX 0.63483 -1.02466 -0.43288 -0.51980 90 4YY 0.53384 -1.17943 -0.50566 -0.59572 91 4ZZ 0.65566 -1.01237 -0.42339 -0.54996 92 4XY -0.08112 0.00035 0.03830 0.09693 93 4XZ -0.08046 -0.02243 0.03038 0.06905 94 4YZ 0.07664 -0.02093 0.00169 -0.09885 95 9 C 1S -0.32490 -0.08628 0.02301 0.39276 96 2S 1.72545 0.30593 -0.55046 -0.87391 97 2PX 0.00027 0.02469 -0.00167 -0.04538 98 2PY 0.10201 0.06432 -0.03232 -0.21921 99 2PZ -0.01355 -0.08249 0.04370 0.00583 100 3S 2.16733 0.90371 -0.12162 -5.51866 101 3PX -0.01948 -0.15428 -0.31095 0.05248 102 3PY -0.23889 -0.30479 0.00228 2.02297 103 3PZ -0.10259 0.27117 0.03787 -0.03754 104 4XX -1.23461 -0.21789 0.24281 1.19478 105 4YY -1.24387 -0.31326 0.19378 1.21159 106 4ZZ -1.34416 -0.40393 0.32830 1.30170 107 4XY 0.03545 -0.04844 0.05217 -0.04596 108 4XZ 0.10944 -0.03199 -0.03953 -0.05680 109 4YZ 0.01711 0.10895 -0.02982 -0.00112 110 10 C 1S 0.01471 0.22760 -0.18758 -0.02358 111 2S -0.07419 -1.10116 0.87643 0.19509 112 2PX 0.03166 0.02198 -0.00760 -0.03084 113 2PY 0.08349 -0.08449 0.07770 -0.04058 114 2PZ -0.11330 -0.12291 0.10414 0.02169 115 3S -0.55654 -2.39742 1.65102 2.53589 116 3PX -0.04389 -0.12151 0.00193 0.46762 117 3PY -0.08341 0.40538 -0.52392 -0.14035 118 3PZ 0.18024 0.68159 -0.22421 -1.21901 119 4XX 0.06693 0.82438 -0.66280 -0.08815 120 4YY 0.09189 1.03177 -0.86168 -0.19207 121 4ZZ 0.16947 0.86973 -0.71352 -0.20330 122 4XY 0.02645 0.03949 0.02521 -0.04571 123 4XZ -0.03531 -0.02945 0.03316 0.02864 124 4YZ -0.13436 -0.09309 0.08400 0.13414 125 11 C 1S 0.01481 -0.22767 0.18754 0.02362 126 2S -0.07476 1.10148 -0.87629 -0.19518 127 2PX 0.03167 -0.02200 0.00764 0.03083 128 2PY -0.08351 -0.08448 0.07765 -0.04058 129 2PZ -0.11332 0.12293 -0.10415 -0.02171 130 3S -0.55759 2.39744 -1.65064 -2.53614 131 3PX -0.04401 0.12166 -0.00212 -0.46771 132 3PY 0.08332 0.40513 -0.52383 -0.13976 133 3PZ 0.18052 -0.68177 0.22429 1.21919 134 4XX 0.06732 -0.82463 0.66265 0.08826 135 4YY 0.09252 -1.03207 0.86160 0.19232 136 4ZZ 0.16980 -0.86987 0.71330 0.20334 137 4XY -0.02651 0.03941 0.02526 -0.04569 138 4XZ -0.03530 0.02940 -0.03314 -0.02861 139 4YZ 0.13446 -0.09293 0.08392 0.13415 140 12 C 1S -0.32497 0.08609 -0.02299 -0.39277 141 2S 1.72570 -0.30505 0.55046 0.87387 142 2PX 0.00027 -0.02468 0.00167 0.04532 143 2PY -0.10206 0.06431 -0.03234 -0.21923 144 2PZ -0.01356 0.08248 -0.04368 -0.00573 145 3S 2.16792 -0.90230 0.12129 5.51894 146 3PX -0.01950 0.15412 0.31105 -0.05209 147 3PY 0.23906 -0.30484 0.00214 2.02302 148 3PZ -0.10262 -0.27122 -0.03789 0.03650 149 4XX -1.23482 0.21720 -0.24278 -1.19481 150 4YY -1.24411 0.31264 -0.19377 -1.21157 151 4ZZ -1.34442 0.40311 -0.32820 -1.30172 152 4XY -0.03537 -0.04845 0.05220 -0.04592 153 4XZ 0.10943 0.03209 0.03951 0.05685 154 4YZ -0.01725 0.10899 -0.02988 -0.00121 155 13 C 1S 0.15479 0.29149 0.11662 0.17100 156 2S -0.79065 -1.32817 -0.58143 -0.43148 157 2PX -0.05392 -0.05427 -0.04243 0.02024 158 2PY -0.02485 0.05016 0.01611 -0.00947 159 2PZ 0.05704 0.03211 0.00606 0.00108 160 3S -1.21204 -2.29936 -1.01380 -3.92788 161 3PX 0.17615 0.15627 0.15126 0.65342 162 3PY 0.10625 -0.32367 -0.04775 -0.64200 163 3PZ -0.15420 0.00281 0.05635 -0.74947 164 4XX 0.63425 1.02504 0.43307 0.51973 165 4YY 0.53303 1.17973 0.50581 0.59553 166 4ZZ 0.65509 1.01279 0.42357 0.54996 167 4XY 0.08108 0.00043 0.03830 0.09692 168 4XZ -0.08053 0.02239 -0.03039 -0.06912 169 4YZ -0.07654 -0.02109 0.00165 -0.09886 170 14 H 1S -0.00550 0.02205 0.00316 -0.13583 171 2S 0.14810 -0.27652 -0.04655 -0.15715 172 15 H 1S 0.06096 0.02983 -0.02733 -0.05775 173 2S -0.29866 -0.01826 0.01171 -0.08148 174 16 H 1S 0.06098 -0.02981 0.02734 0.05772 175 2S -0.29866 0.01805 -0.01170 0.08145 176 17 H 1S -0.01553 0.01872 0.01552 0.11006 177 2S 0.16926 0.32387 0.21112 0.09263 178 18 H 1S 0.02600 0.05786 -0.05290 -0.00955 179 2S 0.00582 -0.02997 0.10351 -0.20091 180 19 H 1S 0.02605 -0.05780 0.05291 0.00953 181 2S 0.00582 0.02994 -0.10353 0.20091 182 20 H 1S 0.02199 -0.08377 0.05167 0.00400 183 2S -0.00226 -0.33561 -0.08733 -0.23152 184 21 H 1S 0.02200 0.08372 -0.05168 -0.00401 185 2S -0.00231 0.33566 0.08732 0.23157 186 22 H 1S -0.00549 -0.02205 -0.00317 0.13585 187 2S 0.14790 0.27662 0.04657 0.15713 188 23 H 1S -0.01555 -0.01872 -0.01553 -0.11006 189 2S 0.16944 -0.32374 -0.21103 -0.09262 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04988 2 2S -0.06565 0.34507 3 2PX 0.01936 -0.03142 0.38986 4 2PY 0.00000 0.00000 -0.00001 0.29479 5 2PZ -0.00689 0.01460 0.02496 0.00001 0.46078 6 3S -0.14934 0.26011 -0.06914 0.00002 0.01009 7 3PX 0.01725 -0.03493 0.12986 0.00000 -0.00350 8 3PY 0.00000 0.00001 0.00000 0.07133 0.00000 9 3PZ -0.00159 0.00459 0.00306 0.00000 0.16106 10 4XX -0.01697 -0.00182 -0.00425 0.00000 -0.01503 11 4YY -0.01319 -0.01006 0.02121 0.00000 -0.00790 12 4ZZ -0.01826 0.00097 -0.01470 0.00000 0.02219 13 4XY 0.00000 0.00000 0.00000 0.02765 0.00000 14 4XZ -0.00017 -0.00018 -0.01747 0.00000 -0.01534 15 4YZ 0.00000 0.00000 0.00000 -0.01015 0.00000 16 2 C 1S -0.00314 0.00673 0.01268 0.00315 -0.00738 17 2S 0.00638 -0.01754 -0.03068 -0.00786 0.01914 18 2PX -0.01153 0.03151 0.02353 0.03049 -0.02700 19 2PY -0.00990 0.03287 0.02100 -0.02359 -0.00819 20 2PZ 0.00088 0.00094 -0.02324 -0.03727 -0.00103 21 3S 0.00659 -0.00918 -0.04602 0.01697 0.03496 22 3PX -0.00870 0.01920 0.02154 0.02817 -0.02187 23 3PY -0.00707 0.01700 0.00388 -0.02953 0.00446 24 3PZ -0.00110 0.00907 -0.00788 -0.02185 -0.00484 25 4XX -0.00090 0.00266 0.00614 0.00295 -0.00296 26 4YY 0.00096 -0.00239 -0.00375 -0.00283 0.00195 27 4ZZ -0.00057 0.00111 0.00264 0.00155 -0.00164 28 4XY -0.00137 0.00301 0.00532 0.00802 -0.00251 29 4XZ -0.00004 -0.00068 -0.00384 0.00057 0.00166 30 4YZ 0.00181 -0.00437 -0.00547 -0.00723 0.00160 31 3 C 1S -0.00314 0.00673 0.01268 -0.00315 -0.00738 32 2S 0.00638 -0.01754 -0.03068 0.00786 0.01914 33 2PX -0.01153 0.03152 0.02354 -0.03049 -0.02700 34 2PY 0.00990 -0.03287 -0.02100 -0.02360 0.00819 35 2PZ 0.00087 0.00095 -0.02323 0.03728 -0.00104 36 3S 0.00660 -0.00918 -0.04602 -0.01696 0.03496 37 3PX -0.00870 0.01920 0.02154 -0.02816 -0.02187 38 3PY 0.00707 -0.01699 -0.00387 -0.02954 -0.00446 39 3PZ -0.00110 0.00907 -0.00787 0.02186 -0.00485 40 4XX -0.00090 0.00266 0.00614 -0.00295 -0.00296 41 4YY 0.00096 -0.00239 -0.00374 0.00283 0.00195 42 4ZZ -0.00057 0.00111 0.00264 -0.00156 -0.00164 43 4XY 0.00137 -0.00301 -0.00532 0.00802 0.00251 44 4XZ -0.00004 -0.00068 -0.00384 -0.00057 0.00166 45 4YZ -0.00181 0.00437 0.00547 -0.00723 -0.00160 46 4 H 1S -0.05869 0.11884 -0.21446 0.00001 -0.17379 47 2S -0.00826 0.02347 -0.17704 0.00000 -0.16465 48 5 H 1S -0.06049 0.12724 -0.05024 0.00001 0.27564 49 2S -0.01310 0.03867 -0.02121 0.00001 0.22745 50 6 O 1S 0.00368 -0.00203 -0.02028 0.02801 0.00805 51 2S -0.00672 0.00298 0.04950 -0.06706 -0.01876 52 2PX 0.03472 -0.07275 -0.09695 0.17481 0.03585 53 2PY -0.05993 0.13212 0.18926 -0.22061 -0.06943 54 2PZ -0.01052 0.01800 0.03491 -0.06320 -0.01029 55 3S 0.01957 -0.05251 0.03487 -0.03407 -0.01696 56 3PX 0.01126 -0.02668 -0.05642 0.07992 0.00573 57 3PY -0.03577 0.07755 0.11138 -0.13353 -0.03793 58 3PZ -0.00083 -0.00026 0.00516 -0.02252 -0.02123 59 4XX -0.00075 0.00111 -0.00913 0.00066 -0.00076 60 4YY -0.00707 0.01324 0.01504 -0.01035 -0.00493 61 4ZZ 0.00146 -0.00268 -0.00328 0.00276 0.00638 62 4XY 0.00478 -0.00903 -0.00118 0.00633 0.00326 63 4XZ 0.00071 -0.00063 0.00111 -0.00043 -0.00700 64 4YZ -0.00108 0.00217 0.00148 0.00047 0.00679 65 7 O 1S 0.00368 -0.00202 -0.02027 -0.02801 0.00805 66 2S -0.00672 0.00297 0.04950 0.06704 -0.01876 67 2PX 0.03472 -0.07275 -0.09698 -0.17480 0.03585 68 2PY 0.05991 -0.13209 -0.18924 -0.22060 0.06943 69 2PZ -0.01052 0.01800 0.03492 0.06319 -0.01031 70 3S 0.01958 -0.05251 0.03487 0.03407 -0.01697 71 3PX 0.01126 -0.02668 -0.05644 -0.07992 0.00573 72 3PY 0.03576 -0.07754 -0.11138 -0.13354 0.03793 73 3PZ -0.00084 -0.00026 0.00517 0.02251 -0.02124 74 4XX -0.00075 0.00111 -0.00913 -0.00066 -0.00076 75 4YY -0.00707 0.01324 0.01504 0.01035 -0.00493 76 4ZZ 0.00146 -0.00268 -0.00328 -0.00276 0.00638 77 4XY -0.00478 0.00903 0.00118 0.00633 -0.00326 78 4XZ 0.00071 -0.00063 0.00111 0.00044 -0.00699 79 4YZ 0.00108 -0.00217 -0.00148 0.00047 -0.00679 80 8 C 1S -0.00054 0.00146 0.00150 0.00098 -0.00051 81 2S 0.00085 -0.00316 -0.00258 -0.00132 0.00143 82 2PX -0.00145 0.00494 0.00379 0.00601 -0.00241 83 2PY 0.00078 -0.00162 -0.00213 -0.00249 0.00040 84 2PZ 0.00008 -0.00042 0.00053 0.00262 -0.00197 85 3S 0.00408 -0.01164 -0.01698 -0.00749 0.00015 86 3PX -0.00122 0.00217 0.00154 0.00584 -0.00061 87 3PY 0.00091 -0.00357 -0.00550 -0.00294 0.00067 88 3PZ 0.00031 -0.00058 -0.00191 0.00001 -0.00483 89 4XX -0.00031 0.00073 0.00097 0.00138 -0.00043 90 4YY 0.00000 -0.00023 -0.00021 -0.00013 0.00010 91 4ZZ 0.00011 -0.00036 -0.00065 -0.00087 0.00016 92 4XY 0.00001 0.00000 0.00000 0.00032 -0.00004 93 4XZ -0.00012 0.00023 0.00023 0.00014 -0.00011 94 4YZ 0.00000 -0.00009 -0.00020 0.00001 -0.00009 95 9 C 1S 0.00027 -0.00037 -0.00136 -0.00231 -0.00019 96 2S 0.00024 -0.00033 0.00248 0.00451 0.00112 97 2PX 0.00299 -0.00789 -0.01146 -0.02136 0.00273 98 2PY 0.00030 -0.00138 -0.00154 -0.00327 0.00073 99 2PZ 0.00114 -0.00188 -0.00334 -0.00770 0.00113 100 3S -0.00367 0.00582 0.01153 0.01393 0.00543 101 3PX 0.00194 -0.00378 -0.00375 -0.01395 0.00371 102 3PY 0.00126 -0.00124 -0.00221 0.00027 -0.00570 103 3PZ 0.00180 -0.00621 -0.01195 -0.01123 0.00116 104 4XX 0.00012 -0.00003 -0.00057 -0.00046 -0.00027 105 4YY 0.00016 -0.00029 0.00007 0.00011 0.00020 106 4ZZ 0.00000 0.00021 0.00019 -0.00036 0.00013 107 4XY -0.00009 0.00009 0.00001 0.00032 -0.00026 108 4XZ -0.00028 0.00103 0.00039 -0.00031 -0.00035 109 4YZ -0.00002 0.00011 0.00014 0.00006 -0.00013 110 10 C 1S -0.00021 0.00045 0.00019 0.00002 0.00043 111 2S 0.00037 -0.00093 0.00090 0.00104 0.00039 112 2PX -0.00255 0.01070 0.00183 -0.01263 0.00405 113 2PY -0.00074 0.00231 0.00183 -0.00063 -0.00065 114 2PZ -0.00130 0.00345 -0.00043 -0.00513 -0.00103 115 3S 0.00094 0.00127 0.00188 0.00091 -0.00740 116 3PX -0.00299 0.01040 0.00523 -0.00693 0.00284 117 3PY -0.00022 0.00173 0.00230 -0.00236 -0.00161 118 3PZ -0.00183 0.00465 0.00312 -0.00256 0.00213 119 4XX -0.00009 0.00005 0.00001 -0.00017 0.00037 120 4YY 0.00002 -0.00008 0.00020 0.00003 0.00024 121 4ZZ -0.00012 0.00036 0.00074 0.00073 -0.00003 122 4XY 0.00007 -0.00038 -0.00013 -0.00085 -0.00004 123 4XZ -0.00017 0.00037 0.00031 0.00048 -0.00002 124 4YZ 0.00003 -0.00012 0.00002 -0.00028 -0.00005 125 11 C 1S -0.00021 0.00045 0.00019 -0.00002 0.00043 126 2S 0.00037 -0.00093 0.00090 -0.00104 0.00038 127 2PX -0.00255 0.01070 0.00183 0.01263 0.00405 128 2PY 0.00074 -0.00231 -0.00183 -0.00063 0.00065 129 2PZ -0.00130 0.00345 -0.00043 0.00513 -0.00103 130 3S 0.00094 0.00128 0.00189 -0.00092 -0.00740 131 3PX -0.00300 0.01040 0.00523 0.00694 0.00284 132 3PY 0.00022 -0.00173 -0.00230 -0.00236 0.00161 133 3PZ -0.00183 0.00465 0.00312 0.00257 0.00212 134 4XX -0.00009 0.00005 0.00001 0.00017 0.00037 135 4YY 0.00002 -0.00008 0.00020 -0.00003 0.00024 136 4ZZ -0.00012 0.00036 0.00074 -0.00072 -0.00003 137 4XY -0.00007 0.00038 0.00013 -0.00085 0.00004 138 4XZ -0.00017 0.00037 0.00031 -0.00048 -0.00002 139 4YZ -0.00003 0.00012 -0.00002 -0.00029 0.00005 140 12 C 1S 0.00027 -0.00037 -0.00136 0.00231 -0.00019 141 2S 0.00024 -0.00033 0.00248 -0.00451 0.00112 142 2PX 0.00299 -0.00789 -0.01145 0.02135 0.00273 143 2PY -0.00030 0.00138 0.00154 -0.00326 -0.00073 144 2PZ 0.00114 -0.00187 -0.00334 0.00770 0.00114 145 3S -0.00368 0.00582 0.01152 -0.01393 0.00543 146 3PX 0.00194 -0.00377 -0.00373 0.01394 0.00371 147 3PY -0.00126 0.00123 0.00220 0.00029 0.00570 148 3PZ 0.00180 -0.00621 -0.01195 0.01123 0.00116 149 4XX 0.00012 -0.00003 -0.00057 0.00046 -0.00027 150 4YY 0.00016 -0.00029 0.00007 -0.00012 0.00020 151 4ZZ 0.00000 0.00021 0.00019 0.00036 0.00013 152 4XY 0.00009 -0.00009 -0.00001 0.00032 0.00026 153 4XZ -0.00028 0.00103 0.00039 0.00031 -0.00035 154 4YZ 0.00002 -0.00011 -0.00014 0.00006 0.00013 155 13 C 1S -0.00054 0.00146 0.00150 -0.00098 -0.00051 156 2S 0.00085 -0.00316 -0.00258 0.00131 0.00143 157 2PX -0.00145 0.00494 0.00379 -0.00601 -0.00241 158 2PY -0.00078 0.00162 0.00213 -0.00249 -0.00040 159 2PZ 0.00008 -0.00043 0.00053 -0.00263 -0.00197 160 3S 0.00408 -0.01164 -0.01697 0.00748 0.00015 161 3PX -0.00122 0.00217 0.00153 -0.00584 -0.00060 162 3PY -0.00091 0.00357 0.00550 -0.00294 -0.00067 163 3PZ 0.00031 -0.00058 -0.00192 -0.00001 -0.00483 164 4XX -0.00031 0.00073 0.00097 -0.00138 -0.00043 165 4YY 0.00000 -0.00023 -0.00021 0.00013 0.00010 166 4ZZ 0.00011 -0.00036 -0.00065 0.00087 0.00016 167 4XY -0.00001 0.00000 0.00000 0.00032 0.00004 168 4XZ -0.00012 0.00023 0.00023 -0.00014 -0.00011 169 4YZ 0.00000 0.00009 0.00020 0.00001 0.00009 170 14 H 1S -0.00085 0.00272 0.00323 0.00622 -0.00156 171 2S -0.00217 0.00712 0.00980 0.00908 -0.00119 172 15 H 1S 0.00010 -0.00067 0.00114 0.00163 0.00106 173 2S 0.00086 -0.00313 -0.00343 -0.00631 0.00331 174 16 H 1S 0.00010 -0.00067 0.00114 -0.00164 0.00106 175 2S 0.00086 -0.00313 -0.00343 0.00631 0.00330 176 17 H 1S 0.00065 -0.00191 -0.00270 0.00507 0.00138 177 2S 0.00001 0.00066 -0.00041 0.00586 -0.00251 178 18 H 1S -0.00011 -0.00046 0.00046 -0.00125 -0.00163 179 2S 0.00008 -0.00106 -0.00132 -0.00019 0.00139 180 19 H 1S -0.00012 -0.00046 0.00046 0.00125 -0.00163 181 2S 0.00008 -0.00106 -0.00132 0.00019 0.00138 182 20 H 1S -0.00639 0.01741 0.02348 -0.02366 -0.00879 183 2S -0.00664 0.01861 0.03205 -0.02339 -0.02331 184 21 H 1S -0.00639 0.01741 0.02348 0.02366 -0.00879 185 2S -0.00664 0.01861 0.03204 0.02338 -0.02331 186 22 H 1S -0.00085 0.00272 0.00323 -0.00622 -0.00156 187 2S -0.00217 0.00713 0.00980 -0.00907 -0.00119 188 23 H 1S 0.00065 -0.00191 -0.00270 -0.00507 0.00138 189 2S 0.00001 0.00066 -0.00041 -0.00586 -0.00251 6 7 8 9 10 6 3S 0.23164 7 3PX -0.03446 0.05548 8 3PY 0.00001 0.00000 0.02778 9 3PZ -0.00051 0.00131 0.00000 0.06560 10 4XX -0.00001 0.00079 0.00000 -0.00236 0.00243 11 4YY -0.01252 0.00632 0.00000 -0.00359 -0.00114 12 4ZZ 0.00474 -0.00613 0.00000 0.00600 -0.00063 13 4XY 0.00000 0.00000 0.00411 0.00000 0.00000 14 4XZ 0.00241 -0.00336 0.00000 -0.00257 0.00114 15 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 16 2 C 1S 0.01015 0.01057 0.00295 -0.00560 -0.00080 17 2S -0.01295 -0.01966 -0.00741 0.00941 0.00210 18 2PX 0.04937 -0.00274 0.03168 -0.01387 -0.00733 19 2PY 0.04940 0.01597 -0.00309 -0.00425 0.00190 20 2PZ -0.00080 -0.03448 -0.02776 -0.00636 0.00471 21 3S 0.00518 -0.02795 0.00489 0.00686 -0.00284 22 3PX 0.02305 -0.00701 0.01050 -0.01224 -0.00316 23 3PY 0.02300 -0.00176 0.00032 -0.00257 -0.00097 24 3PZ 0.01583 -0.01563 -0.00460 -0.00743 0.00061 25 4XX 0.00059 0.00036 -0.00021 -0.00345 -0.00048 26 4YY -0.00173 -0.00157 0.00093 0.00071 -0.00031 27 4ZZ 0.00098 0.00328 -0.00015 0.00177 0.00078 28 4XY 0.00263 0.00344 0.00334 -0.00021 0.00045 29 4XZ 0.00112 -0.00084 0.00257 -0.00038 -0.00076 30 4YZ -0.00502 -0.00130 -0.00314 0.00123 0.00012 31 3 C 1S 0.01015 0.01057 -0.00295 -0.00560 -0.00080 32 2S -0.01295 -0.01966 0.00741 0.00941 0.00210 33 2PX 0.04938 -0.00274 -0.03166 -0.01388 -0.00733 34 2PY -0.04940 -0.01597 -0.00310 0.00425 -0.00190 35 2PZ -0.00079 -0.03447 0.02778 -0.00637 0.00471 36 3S 0.00518 -0.02795 -0.00489 0.00687 -0.00284 37 3PX 0.02304 -0.00701 -0.01049 -0.01225 -0.00316 38 3PY -0.02300 0.00175 0.00031 0.00257 0.00097 39 3PZ 0.01583 -0.01563 0.00461 -0.00743 0.00061 40 4XX 0.00059 0.00036 0.00021 -0.00345 -0.00048 41 4YY -0.00173 -0.00157 -0.00093 0.00071 -0.00031 42 4ZZ 0.00098 0.00328 0.00015 0.00177 0.00078 43 4XY -0.00263 -0.00344 0.00334 0.00021 -0.00045 44 4XZ 0.00112 -0.00084 -0.00257 -0.00039 -0.00076 45 4YZ 0.00502 0.00130 -0.00314 -0.00123 -0.00012 46 4 H 1S 0.11414 -0.06660 0.00000 -0.04689 0.01185 47 2S 0.03155 -0.03650 0.00000 -0.02969 0.01578 48 5 H 1S 0.10518 -0.03683 0.00000 0.08870 -0.01008 49 2S 0.03136 -0.02464 0.00000 0.06330 -0.01134 50 6 O 1S 0.02965 0.00241 0.00259 -0.00277 0.00098 51 2S -0.07504 -0.00617 -0.00241 0.00520 -0.00185 52 2PX -0.04359 -0.01037 0.07798 0.04612 0.02080 53 2PY 0.09851 0.06252 -0.01593 -0.02568 0.00950 54 2PZ 0.00489 0.04479 -0.01971 0.04523 0.01053 55 3S -0.13434 -0.01248 0.00767 0.01191 -0.00485 56 3PX -0.01209 -0.00014 0.04107 0.02740 0.01458 57 3PY 0.05908 0.03573 -0.00584 -0.01357 0.00614 58 3PZ -0.00684 0.02734 -0.00579 0.02751 0.00905 59 4XX 0.00254 -0.00327 -0.00023 0.00008 0.00018 60 4YY 0.00995 0.00460 -0.00087 -0.00198 0.00064 61 4ZZ -0.00062 -0.00084 0.00006 0.00089 -0.00056 62 4XY -0.00667 0.00074 0.00320 0.00251 0.00093 63 4XZ 0.00040 0.00116 -0.00091 -0.00266 0.00004 64 4YZ 0.00166 0.00139 -0.00067 0.00418 -0.00001 65 7 O 1S 0.02965 0.00241 -0.00259 -0.00277 0.00098 66 2S -0.07504 -0.00617 0.00241 0.00519 -0.00185 67 2PX -0.04360 -0.01037 -0.07799 0.04613 0.02079 68 2PY -0.09852 -0.06254 -0.01593 0.02569 -0.00950 69 2PZ 0.00489 0.04480 0.01970 0.04522 0.01053 70 3S -0.13434 -0.01247 -0.00767 0.01191 -0.00485 71 3PX -0.01209 -0.00014 -0.04108 0.02740 0.01458 72 3PY -0.05909 -0.03574 -0.00585 0.01358 -0.00614 73 3PZ -0.00684 0.02735 0.00578 0.02751 0.00905 74 4XX 0.00254 -0.00327 0.00023 0.00008 0.00018 75 4YY 0.00995 0.00460 0.00088 -0.00198 0.00064 76 4ZZ -0.00062 -0.00084 -0.00006 0.00089 -0.00056 77 4XY 0.00667 -0.00073 0.00320 -0.00251 -0.00093 78 4XZ 0.00040 0.00116 0.00091 -0.00266 0.00004 79 4YZ -0.00166 -0.00139 -0.00067 -0.00418 0.00001 80 8 C 1S 0.00214 -0.00085 0.00014 -0.00081 -0.00030 81 2S -0.00368 0.00243 -0.00061 0.00134 0.00069 82 2PX 0.00726 -0.00254 0.00593 -0.00148 -0.00092 83 2PY -0.00446 -0.00088 -0.00186 0.00003 -0.00011 84 2PZ -0.00090 0.00502 0.00317 0.00105 0.00026 85 3S -0.01288 0.00459 0.00563 0.00581 0.00219 86 3PX 0.00265 -0.00042 0.00172 0.00013 0.00009 87 3PY -0.00541 0.00044 -0.00378 0.00114 0.00031 88 3PZ -0.00071 0.00326 0.00148 0.00193 0.00110 89 4XX 0.00106 0.00011 0.00129 -0.00064 -0.00020 90 4YY -0.00025 0.00020 -0.00032 0.00019 0.00009 91 4ZZ -0.00076 -0.00032 -0.00110 0.00051 0.00017 92 4XY -0.00002 -0.00003 0.00037 0.00001 0.00000 93 4XZ 0.00033 -0.00014 0.00001 -0.00010 -0.00003 94 4YZ -0.00014 -0.00003 0.00000 0.00010 0.00004 95 9 C 1S -0.00011 -0.00091 -0.00177 0.00031 0.00038 96 2S -0.00143 0.00222 0.00298 -0.00114 -0.00037 97 2PX -0.01462 -0.00299 -0.02406 0.01038 0.00278 98 2PY -0.00083 -0.00133 -0.00635 0.00087 0.00051 99 2PZ -0.00543 -0.00393 -0.01165 0.00565 0.00110 100 3S 0.00443 0.00017 0.00334 -0.00744 -0.00272 101 3PX -0.00693 -0.00163 -0.01834 0.00652 0.00165 102 3PY -0.00087 0.00250 -0.00134 0.00362 0.00214 103 3PZ -0.00893 -0.00282 -0.01094 0.00587 0.00122 104 4XX 0.00036 -0.00002 0.00026 0.00012 0.00011 105 4YY -0.00018 0.00014 -0.00009 0.00009 0.00000 106 4ZZ 0.00015 -0.00032 -0.00034 0.00010 -0.00001 107 4XY 0.00023 0.00004 0.00020 -0.00030 -0.00007 108 4XZ 0.00132 -0.00112 -0.00033 -0.00019 -0.00008 109 4YZ 0.00028 0.00004 0.00009 -0.00027 -0.00004 110 10 C 1S 0.00163 0.00074 -0.00013 0.00020 -0.00009 111 2S -0.00175 -0.00010 0.00005 -0.00050 -0.00044 112 2PX 0.00662 -0.02492 -0.01588 0.00430 -0.00043 113 2PY 0.00143 -0.00074 -0.00147 -0.00234 -0.00025 114 2PZ 0.00527 -0.00663 -0.00357 -0.00296 -0.00041 115 3S 0.00126 0.00035 0.00330 0.00191 0.00160 116 3PX 0.00936 -0.01783 -0.00999 -0.00055 -0.00123 117 3PY 0.00196 -0.00139 -0.00365 -0.00216 -0.00034 118 3PZ 0.00541 -0.00727 -0.00532 -0.00404 -0.00156 119 4XX 0.00004 0.00007 -0.00030 0.00023 0.00007 120 4YY -0.00007 -0.00005 -0.00019 -0.00008 -0.00006 121 4ZZ 0.00060 0.00013 0.00077 -0.00071 -0.00019 122 4XY -0.00040 0.00075 -0.00114 0.00007 0.00006 123 4XZ 0.00059 -0.00012 0.00051 -0.00021 -0.00005 124 4YZ -0.00008 0.00037 -0.00010 -0.00012 -0.00002 125 11 C 1S 0.00163 0.00074 0.00013 0.00020 -0.00009 126 2S -0.00175 -0.00010 -0.00005 -0.00050 -0.00044 127 2PX 0.00663 -0.02492 0.01589 0.00430 -0.00043 128 2PY -0.00143 0.00074 -0.00148 0.00233 0.00025 129 2PZ 0.00527 -0.00663 0.00358 -0.00296 -0.00041 130 3S 0.00125 0.00035 -0.00330 0.00191 0.00161 131 3PX 0.00936 -0.01784 0.01000 -0.00055 -0.00123 132 3PY -0.00196 0.00139 -0.00366 0.00216 0.00034 133 3PZ 0.00541 -0.00727 0.00533 -0.00404 -0.00156 134 4XX 0.00004 0.00007 0.00030 0.00023 0.00007 135 4YY -0.00007 -0.00005 0.00019 -0.00008 -0.00006 136 4ZZ 0.00060 0.00013 -0.00076 -0.00071 -0.00019 137 4XY 0.00040 -0.00075 -0.00114 -0.00007 -0.00006 138 4XZ 0.00059 -0.00012 -0.00051 -0.00021 -0.00005 139 4YZ 0.00008 -0.00037 -0.00010 0.00012 0.00002 140 12 C 1S -0.00011 -0.00091 0.00177 0.00031 0.00038 141 2S -0.00143 0.00222 -0.00298 -0.00114 -0.00037 142 2PX -0.01461 -0.00299 0.02405 0.01038 0.00278 143 2PY 0.00083 0.00133 -0.00635 -0.00087 -0.00051 144 2PZ -0.00542 -0.00393 0.01165 0.00565 0.00110 145 3S 0.00443 0.00018 -0.00333 -0.00744 -0.00272 146 3PX -0.00691 -0.00163 0.01834 0.00651 0.00165 147 3PY 0.00086 -0.00250 -0.00134 -0.00362 -0.00214 148 3PZ -0.00892 -0.00282 0.01094 0.00587 0.00122 149 4XX 0.00036 -0.00002 -0.00026 0.00012 0.00011 150 4YY -0.00018 0.00014 0.00009 0.00009 0.00000 151 4ZZ 0.00015 -0.00032 0.00034 0.00010 -0.00001 152 4XY -0.00023 -0.00005 0.00020 0.00030 0.00007 153 4XZ 0.00132 -0.00112 0.00033 -0.00019 -0.00008 154 4YZ -0.00028 -0.00004 0.00009 0.00027 0.00004 155 13 C 1S 0.00214 -0.00085 -0.00014 -0.00081 -0.00030 156 2S -0.00369 0.00243 0.00061 0.00134 0.00069 157 2PX 0.00726 -0.00254 -0.00593 -0.00148 -0.00092 158 2PY 0.00446 0.00088 -0.00186 -0.00003 0.00011 159 2PZ -0.00090 0.00502 -0.00317 0.00105 0.00026 160 3S -0.01289 0.00460 -0.00564 0.00581 0.00219 161 3PX 0.00264 -0.00042 -0.00172 0.00013 0.00008 162 3PY 0.00542 -0.00044 -0.00378 -0.00114 -0.00031 163 3PZ -0.00071 0.00326 -0.00148 0.00193 0.00110 164 4XX 0.00106 0.00011 -0.00129 -0.00064 -0.00020 165 4YY -0.00024 0.00020 0.00032 0.00019 0.00009 166 4ZZ -0.00076 -0.00032 0.00110 0.00051 0.00017 167 4XY 0.00002 0.00003 0.00037 -0.00001 0.00000 168 4XZ 0.00033 -0.00014 -0.00001 -0.00010 -0.00003 169 4YZ 0.00014 0.00003 0.00000 -0.00010 -0.00004 170 14 H 1S 0.00387 -0.00004 0.00696 -0.00186 -0.00081 171 2S 0.00947 -0.00267 0.01009 -0.00585 -0.00244 172 15 H 1S -0.00023 0.00044 -0.00108 -0.00048 -0.00008 173 2S -0.00303 -0.00209 -0.00436 0.00068 -0.00033 174 16 H 1S -0.00023 0.00045 0.00107 -0.00048 -0.00008 175 2S -0.00303 -0.00209 0.00436 0.00068 -0.00033 176 17 H 1S -0.00318 -0.00186 0.00537 0.00103 0.00052 177 2S -0.00051 -0.00212 0.00797 0.00149 0.00096 178 18 H 1S 0.00060 0.00267 -0.00270 -0.00339 -0.00036 179 2S -0.00064 0.00264 -0.00379 -0.00047 -0.00001 180 19 H 1S 0.00060 0.00267 0.00270 -0.00339 -0.00036 181 2S -0.00064 0.00264 0.00379 -0.00047 -0.00001 182 20 H 1S 0.02692 0.01897 -0.01603 0.00210 0.00020 183 2S 0.02466 0.02623 -0.01283 0.00069 0.00292 184 21 H 1S 0.02691 0.01897 0.01603 0.00210 0.00020 185 2S 0.02466 0.02623 0.01283 0.00069 0.00292 186 22 H 1S 0.00387 -0.00003 -0.00696 -0.00186 -0.00081 187 2S 0.00947 -0.00267 -0.01009 -0.00585 -0.00244 188 23 H 1S -0.00318 -0.00186 -0.00537 0.00103 0.00052 189 2S -0.00051 -0.00211 -0.00797 0.00149 0.00096 11 12 13 14 15 11 4YY 0.00355 12 4ZZ -0.00161 0.00259 13 4XY 0.00000 0.00000 0.00351 14 4XZ -0.00048 -0.00084 0.00000 0.00234 15 4YZ 0.00000 0.00000 -0.00055 0.00000 0.00183 16 2 C 1S 0.00216 -0.00173 -0.00068 0.00080 0.00033 17 2S -0.00472 0.00371 0.00166 -0.00198 -0.00056 18 2PX 0.00926 -0.00745 -0.00086 0.00589 0.00625 19 2PY -0.00493 0.00112 -0.00201 0.00055 0.00076 20 2PZ -0.00646 0.00215 0.00226 -0.00268 0.00037 21 3S -0.00306 0.00512 0.00068 -0.00164 -0.00114 22 3PX 0.00456 -0.00389 0.00386 0.00126 0.00307 23 3PY -0.00140 0.00126 -0.00347 -0.00087 0.00150 24 3PZ -0.00241 0.00064 -0.00208 -0.00070 0.00113 25 4XX 0.00034 0.00021 0.00027 -0.00104 -0.00104 26 4YY 0.00017 0.00013 -0.00068 0.00015 0.00032 27 4ZZ -0.00013 -0.00067 0.00053 0.00080 0.00065 28 4XY -0.00018 -0.00033 0.00051 0.00003 0.00033 29 4XZ 0.00039 0.00018 -0.00063 0.00020 0.00006 30 4YZ -0.00003 0.00020 -0.00023 0.00020 0.00011 31 3 C 1S 0.00216 -0.00173 0.00068 0.00080 -0.00033 32 2S -0.00472 0.00371 -0.00166 -0.00198 0.00056 33 2PX 0.00926 -0.00745 0.00086 0.00589 -0.00624 34 2PY 0.00493 -0.00112 -0.00201 -0.00055 0.00076 35 2PZ -0.00647 0.00215 -0.00226 -0.00268 -0.00037 36 3S -0.00306 0.00512 -0.00068 -0.00164 0.00114 37 3PX 0.00456 -0.00389 -0.00386 0.00126 -0.00307 38 3PY 0.00140 -0.00126 -0.00347 0.00087 0.00150 39 3PZ -0.00241 0.00064 0.00208 -0.00070 -0.00113 40 4XX 0.00034 0.00021 -0.00027 -0.00104 0.00104 41 4YY 0.00018 0.00013 0.00068 0.00015 -0.00032 42 4ZZ -0.00013 -0.00067 -0.00053 0.00080 -0.00065 43 4XY 0.00018 0.00033 0.00051 -0.00003 0.00033 44 4XZ 0.00039 0.00018 0.00063 0.00020 -0.00006 45 4YZ 0.00003 -0.00020 -0.00023 -0.00020 0.00012 46 4 H 1S -0.01321 -0.00194 0.00000 0.01734 0.00000 47 2S -0.01025 -0.00595 0.00000 0.01986 0.00000 48 5 H 1S -0.01175 0.01844 0.00000 -0.01000 0.00000 49 2S -0.00629 0.01675 0.00000 -0.01247 0.00000 50 6 O 1S -0.00619 0.00364 0.00596 0.00063 -0.00161 51 2S 0.01488 -0.00782 -0.01407 -0.00192 0.00407 52 2PX -0.02165 0.00453 0.00418 0.00782 -0.01287 53 2PY -0.00440 -0.00734 -0.02792 -0.00846 0.00884 54 2PZ 0.00452 -0.01646 -0.01230 0.01798 -0.02084 55 3S 0.02277 -0.01118 -0.01301 0.00160 0.00064 56 3PX -0.01357 0.00077 -0.00046 0.00694 -0.00859 57 3PY -0.00340 -0.00409 -0.01783 -0.00505 0.00509 58 3PZ 0.00144 -0.01067 -0.00716 0.01306 -0.01493 59 4XX -0.00055 0.00024 0.00004 0.00057 -0.00022 60 4YY -0.00033 -0.00056 -0.00123 -0.00071 0.00036 61 4ZZ -0.00034 0.00092 0.00065 -0.00050 0.00039 62 4XY -0.00083 0.00020 0.00007 0.00009 -0.00046 63 4XZ 0.00034 -0.00049 0.00026 0.00035 0.00001 64 4YZ 0.00022 -0.00038 -0.00008 0.00059 -0.00096 65 7 O 1S -0.00619 0.00364 -0.00596 0.00063 0.00161 66 2S 0.01488 -0.00782 0.01407 -0.00191 -0.00407 67 2PX -0.02164 0.00453 -0.00419 0.00782 0.01287 68 2PY 0.00439 0.00734 -0.02792 0.00846 0.00884 69 2PZ 0.00451 -0.01646 0.01230 0.01798 0.02083 70 3S 0.02277 -0.01118 0.01301 0.00160 -0.00064 71 3PX -0.01357 0.00077 0.00046 0.00695 0.00859 72 3PY 0.00340 0.00409 -0.01783 0.00505 0.00509 73 3PZ 0.00144 -0.01067 0.00716 0.01306 0.01493 74 4XX -0.00055 0.00024 -0.00004 0.00057 0.00022 75 4YY -0.00033 -0.00056 0.00123 -0.00071 -0.00036 76 4ZZ -0.00034 0.00092 -0.00065 -0.00050 -0.00039 77 4XY 0.00083 -0.00020 0.00007 -0.00009 -0.00046 78 4XZ 0.00034 -0.00049 -0.00026 0.00035 -0.00001 79 4YZ -0.00022 0.00038 -0.00008 -0.00059 -0.00096 80 8 C 1S 0.00022 -0.00012 0.00013 -0.00006 0.00009 81 2S -0.00059 0.00020 0.00007 0.00001 -0.00026 82 2PX 0.00083 -0.00015 -0.00021 -0.00004 -0.00002 83 2PY 0.00006 0.00007 0.00007 0.00004 0.00008 84 2PZ -0.00003 -0.00029 -0.00022 0.00048 0.00009 85 3S -0.00108 -0.00024 -0.00194 0.00197 0.00025 86 3PX -0.00010 0.00010 0.00061 -0.00010 -0.00042 87 3PY -0.00016 0.00011 0.00048 0.00035 0.00011 88 3PZ -0.00035 -0.00077 0.00010 0.00125 0.00107 89 4XX 0.00015 -0.00003 -0.00004 -0.00006 -0.00010 90 4YY -0.00006 0.00001 0.00004 0.00001 0.00003 91 4ZZ -0.00011 -0.00001 0.00009 0.00008 0.00009 92 4XY 0.00001 -0.00001 -0.00002 0.00001 0.00000 93 4XZ 0.00003 -0.00002 0.00003 -0.00001 0.00001 94 4YZ -0.00001 -0.00002 0.00001 0.00004 0.00003 95 9 C 1S -0.00008 -0.00012 0.00018 0.00032 0.00046 96 2S 0.00011 0.00031 -0.00052 -0.00043 -0.00087 97 2PX -0.00156 -0.00052 0.00176 0.00163 0.00279 98 2PY -0.00022 -0.00016 0.00062 0.00015 0.00053 99 2PZ -0.00039 -0.00009 0.00083 0.00077 0.00119 100 3S 0.00081 0.00177 0.00033 -0.00332 -0.00359 101 3PX -0.00111 -0.00018 0.00147 0.00067 0.00202 102 3PY -0.00083 -0.00125 0.00048 0.00188 0.00136 103 3PZ -0.00030 -0.00035 0.00065 0.00154 0.00160 104 4XX -0.00008 -0.00006 -0.00003 0.00013 0.00013 105 4YY 0.00002 0.00000 -0.00001 -0.00001 -0.00004 106 4ZZ 0.00000 -0.00003 0.00002 0.00001 0.00006 107 4XY 0.00007 -0.00001 0.00002 0.00000 0.00000 108 4XZ 0.00004 -0.00008 0.00005 0.00002 0.00017 109 4YZ 0.00001 -0.00002 0.00001 -0.00003 0.00001 110 10 C 1S 0.00010 -0.00004 -0.00002 -0.00017 -0.00001 111 2S 0.00015 0.00045 -0.00011 -0.00039 -0.00058 112 2PX -0.00024 -0.00040 0.00119 -0.00041 0.00207 113 2PY 0.00000 -0.00004 0.00009 -0.00027 -0.00005 114 2PZ -0.00017 -0.00036 0.00047 -0.00030 0.00072 115 3S -0.00058 -0.00113 0.00034 0.00144 0.00193 116 3PX 0.00008 0.00004 0.00088 -0.00114 0.00131 117 3PY 0.00009 0.00003 -0.00002 -0.00035 -0.00034 118 3PZ 0.00036 0.00054 0.00038 -0.00147 -0.00071 119 4XX -0.00007 0.00000 0.00005 0.00000 0.00005 120 4YY 0.00001 0.00006 0.00001 -0.00009 -0.00002 121 4ZZ 0.00006 0.00007 -0.00007 -0.00016 -0.00013 122 4XY -0.00001 0.00001 0.00009 0.00003 0.00014 123 4XZ 0.00003 0.00000 -0.00002 -0.00003 -0.00003 124 4YZ 0.00001 0.00002 0.00002 -0.00001 0.00003 125 11 C 1S 0.00010 -0.00004 0.00002 -0.00017 0.00001 126 2S 0.00015 0.00045 0.00011 -0.00039 0.00058 127 2PX -0.00024 -0.00040 -0.00119 -0.00041 -0.00206 128 2PY 0.00000 0.00004 0.00009 0.00027 -0.00005 129 2PZ -0.00017 -0.00036 -0.00047 -0.00030 -0.00072 130 3S -0.00058 -0.00113 -0.00034 0.00144 -0.00193 131 3PX 0.00008 0.00004 -0.00088 -0.00114 -0.00131 132 3PY -0.00009 -0.00003 -0.00002 0.00035 -0.00034 133 3PZ 0.00036 0.00054 -0.00038 -0.00147 0.00071 134 4XX -0.00007 0.00000 -0.00005 0.00000 -0.00005 135 4YY 0.00001 0.00006 -0.00001 -0.00009 0.00002 136 4ZZ 0.00006 0.00007 0.00007 -0.00016 0.00013 137 4XY 0.00001 -0.00001 0.00009 -0.00003 0.00014 138 4XZ 0.00003 0.00000 0.00002 -0.00003 0.00003 139 4YZ -0.00001 -0.00002 0.00002 0.00001 0.00003 140 12 C 1S -0.00008 -0.00012 -0.00018 0.00032 -0.00046 141 2S 0.00011 0.00031 0.00052 -0.00043 0.00087 142 2PX -0.00156 -0.00052 -0.00176 0.00163 -0.00279 143 2PY 0.00022 0.00016 0.00062 -0.00015 0.00053 144 2PZ -0.00039 -0.00009 -0.00083 0.00077 -0.00119 145 3S 0.00081 0.00177 -0.00033 -0.00332 0.00359 146 3PX -0.00111 -0.00018 -0.00147 0.00067 -0.00202 147 3PY 0.00083 0.00125 0.00048 -0.00188 0.00136 148 3PZ -0.00031 -0.00035 -0.00065 0.00154 -0.00160 149 4XX -0.00008 -0.00006 0.00003 0.00013 -0.00013 150 4YY 0.00002 0.00000 0.00001 -0.00001 0.00004 151 4ZZ 0.00000 -0.00003 -0.00002 0.00001 -0.00006 152 4XY -0.00007 0.00001 0.00002 0.00000 0.00000 153 4XZ 0.00004 -0.00008 -0.00005 0.00002 -0.00017 154 4YZ -0.00001 0.00002 0.00001 0.00003 0.00001 155 13 C 1S 0.00022 -0.00012 -0.00013 -0.00006 -0.00009 156 2S -0.00059 0.00020 -0.00007 0.00001 0.00026 157 2PX 0.00083 -0.00015 0.00021 -0.00004 0.00002 158 2PY -0.00006 -0.00007 0.00007 -0.00004 0.00008 159 2PZ -0.00003 -0.00029 0.00022 0.00048 -0.00009 160 3S -0.00108 -0.00024 0.00194 0.00198 -0.00025 161 3PX -0.00010 0.00010 -0.00061 -0.00010 0.00042 162 3PY 0.00016 -0.00011 0.00048 -0.00035 0.00011 163 3PZ -0.00035 -0.00077 -0.00010 0.00125 -0.00107 164 4XX 0.00015 -0.00003 0.00004 -0.00006 0.00010 165 4YY -0.00006 0.00001 -0.00004 0.00001 -0.00003 166 4ZZ -0.00011 -0.00001 -0.00009 0.00008 -0.00009 167 4XY -0.00001 0.00001 -0.00002 -0.00001 0.00000 168 4XZ 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 169 4YZ 0.00001 0.00002 0.00001 -0.00004 0.00003 170 14 H 1S 0.00063 -0.00005 -0.00036 -0.00022 -0.00037 171 2S 0.00160 0.00007 -0.00069 -0.00119 -0.00057 172 15 H 1S 0.00007 0.00010 0.00008 -0.00028 -0.00034 173 2S 0.00029 0.00030 -0.00018 -0.00021 0.00030 174 16 H 1S 0.00007 0.00010 -0.00008 -0.00028 0.00034 175 2S 0.00029 0.00030 0.00018 -0.00021 -0.00030 176 17 H 1S -0.00043 0.00012 -0.00038 0.00003 -0.00021 177 2S -0.00048 -0.00048 -0.00090 0.00060 -0.00118 178 18 H 1S 0.00005 0.00009 0.00016 -0.00029 0.00048 179 2S -0.00008 -0.00007 0.00016 0.00016 -0.00036 180 19 H 1S 0.00005 0.00009 -0.00016 -0.00029 -0.00048 181 2S -0.00008 -0.00007 -0.00016 0.00016 0.00036 182 20 H 1S -0.00001 -0.00167 -0.00039 0.00197 -0.00185 183 2S -0.00056 -0.00352 -0.00063 0.00321 -0.00225 184 21 H 1S -0.00001 -0.00167 0.00039 0.00197 0.00185 185 2S -0.00056 -0.00352 0.00063 0.00321 0.00225 186 22 H 1S 0.00063 -0.00005 0.00036 -0.00022 0.00038 187 2S 0.00160 0.00007 0.00069 -0.00119 0.00057 188 23 H 1S -0.00043 0.00012 0.00038 0.00003 0.00021 189 2S -0.00048 -0.00048 0.00090 0.00060 0.00118 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.06334 0.33257 18 2PX -0.01175 0.01998 0.35373 19 2PY 0.00634 -0.01500 0.03629 0.42804 20 2PZ 0.01404 -0.02169 0.01904 -0.02886 0.37249 21 3S -0.17197 0.27273 0.08756 0.01080 -0.02663 22 3PX -0.02120 0.04292 0.18181 0.03495 0.08695 23 3PY 0.00657 -0.00325 0.04958 0.11868 0.01997 24 3PZ 0.00676 -0.02186 0.07207 0.00935 0.15199 25 4XX -0.01239 -0.01159 -0.01052 0.00767 0.01099 26 4YY -0.01714 -0.00125 0.00616 -0.01253 -0.00529 27 4ZZ -0.01510 -0.00556 0.00141 0.01278 -0.00455 28 4XY -0.00069 0.00120 0.00172 -0.00375 -0.01206 29 4XZ 0.00382 -0.00899 0.00965 -0.01029 -0.00676 30 4YZ 0.00389 -0.00798 -0.01323 -0.00743 0.00865 31 3 C 1S 0.01932 -0.04074 -0.01094 0.08149 -0.00946 32 2S -0.04074 0.07597 0.02249 -0.16744 0.01924 33 2PX -0.01093 0.02249 0.16292 0.01405 0.10688 34 2PY -0.08149 0.16744 -0.01401 -0.32253 -0.03099 35 2PZ -0.00945 0.01923 0.10691 0.03106 0.12973 36 3S 0.00367 0.02479 0.04730 -0.13774 0.06413 37 3PX -0.00176 0.00270 0.10792 0.01351 0.06752 38 3PY -0.00214 0.01918 -0.01645 -0.09537 -0.01932 39 3PZ -0.00505 0.01675 0.06607 0.03743 0.08653 40 4XX 0.00306 -0.00698 0.00153 0.01249 0.00060 41 4YY -0.00652 0.01196 -0.00050 -0.00768 0.00132 42 4ZZ 0.00376 -0.00871 -0.00354 0.01074 -0.00492 43 4XY -0.00011 0.00072 0.01305 0.00508 0.00442 44 4XZ -0.00126 0.00299 -0.00134 -0.00510 -0.00098 45 4YZ 0.00094 -0.00176 0.00411 -0.00039 0.01358 46 4 H 1S -0.00127 0.00249 -0.00522 0.00494 0.00590 47 2S 0.00096 -0.00191 -0.03555 -0.00678 -0.02532 48 5 H 1S -0.00640 0.01542 -0.02380 0.00702 0.01456 49 2S -0.00611 0.01496 -0.04149 -0.00543 0.01428 50 6 O 1S -0.00167 0.00506 -0.00606 -0.00188 0.00720 51 2S 0.00707 -0.01595 0.01454 0.01746 -0.01528 52 2PX 0.00948 -0.02372 -0.05404 0.04110 -0.03137 53 2PY 0.02371 -0.05641 0.02192 0.05732 -0.01760 54 2PZ 0.00043 -0.00377 -0.05071 -0.04293 -0.05474 55 3S -0.00448 -0.00281 0.04409 -0.02608 -0.04173 56 3PX 0.00713 -0.01772 -0.04781 0.02586 -0.03640 57 3PY 0.01440 -0.03754 0.02402 0.04145 -0.00843 58 3PZ 0.00260 -0.00729 -0.05537 -0.03221 -0.04923 59 4XX 0.00035 -0.00011 0.00296 0.00359 0.00422 60 4YY 0.00145 -0.00240 0.00040 0.00269 0.00110 61 4ZZ 0.00100 -0.00105 -0.00402 0.00273 -0.00165 62 4XY -0.00095 0.00216 -0.00302 -0.00611 -0.00029 63 4XZ 0.00014 -0.00039 0.00122 0.00119 -0.00038 64 4YZ 0.00075 -0.00153 0.00079 0.00423 0.00014 65 7 O 1S 0.00575 -0.00817 0.02659 -0.00953 -0.02436 66 2S -0.01014 0.01261 -0.06255 0.03255 0.05496 67 2PX -0.05526 0.11974 -0.16217 0.10594 0.18094 68 2PY 0.02650 -0.05514 0.08196 -0.03446 -0.07956 69 2PZ 0.03855 -0.07488 0.18840 -0.07735 -0.08639 70 3S 0.00858 -0.01458 -0.03686 -0.02897 0.05866 71 3PX -0.02442 0.05738 -0.09465 0.05562 0.08461 72 3PY 0.02158 -0.04412 0.05060 -0.03050 -0.06486 73 3PZ 0.01945 -0.03659 0.09283 -0.04358 -0.06406 74 4XX -0.00263 0.00396 0.00732 0.00643 0.00497 75 4YY -0.00114 0.00121 -0.00361 0.00068 0.00434 76 4ZZ -0.00134 0.00154 -0.00648 0.00547 -0.00850 77 4XY 0.00424 -0.00848 0.00830 0.00376 -0.00941 78 4XZ 0.00528 -0.00877 0.00426 -0.00366 -0.00104 79 4YZ -0.00346 0.00613 -0.01220 -0.00314 0.00308 80 8 C 1S -0.00252 0.00480 0.00742 0.00329 0.00118 81 2S 0.00388 -0.00791 -0.02077 -0.00691 -0.00213 82 2PX -0.00833 0.01839 0.02875 0.01257 0.00752 83 2PY 0.00134 -0.00289 -0.00193 -0.00483 0.00437 84 2PZ -0.00374 0.00642 0.00450 0.00858 -0.00897 85 3S 0.01272 -0.02731 -0.02700 -0.02355 -0.01478 86 3PX -0.00698 0.01248 0.00066 0.00633 0.00749 87 3PY 0.00303 -0.00508 -0.01965 -0.00940 -0.00327 88 3PZ -0.00322 0.00394 0.00522 0.00968 -0.01192 89 4XX -0.00136 0.00219 0.00744 0.00215 0.00482 90 4YY 0.00003 -0.00022 -0.00284 -0.00071 -0.00169 91 4ZZ 0.00050 -0.00107 -0.00457 -0.00135 -0.00251 92 4XY -0.00038 0.00071 0.00066 0.00040 0.00003 93 4XZ -0.00042 0.00107 0.00080 0.00036 -0.00009 94 4YZ -0.00007 0.00035 -0.00036 -0.00022 -0.00084 95 9 C 1S -0.00178 0.00088 -0.00337 0.00036 -0.00708 96 2S 0.00203 -0.01175 0.00217 -0.00341 0.00896 97 2PX 0.01015 -0.01513 -0.09620 -0.02838 -0.08499 98 2PY 0.00432 -0.00319 -0.03274 -0.01781 -0.02216 99 2PZ 0.00360 -0.00712 -0.05340 -0.01150 -0.05575 100 3S 0.00643 -0.00115 -0.00328 -0.00311 0.03658 101 3PX -0.00003 -0.00217 -0.06341 -0.01666 -0.06052 102 3PY 0.00140 -0.00542 -0.00959 0.00035 -0.02169 103 3PZ 0.00539 -0.00890 -0.04565 -0.02344 -0.04281 104 4XX -0.00117 0.00203 0.00413 0.00260 0.00356 105 4YY 0.00008 -0.00132 -0.00200 -0.00199 -0.00090 106 4ZZ -0.00041 0.00004 0.00061 0.00069 -0.00120 107 4XY -0.00011 0.00072 0.00214 -0.00057 0.00182 108 4XZ -0.00101 0.00281 0.00601 0.00293 0.00182 109 4YZ -0.00033 0.00075 0.00200 -0.00008 0.00168 110 10 C 1S -0.00147 0.00106 0.00434 0.00049 0.00468 111 2S 0.00122 -0.00454 -0.01455 -0.00143 -0.01528 112 2PX -0.00411 0.01446 0.01848 0.00664 0.00157 113 2PY -0.00076 0.00062 0.00451 0.00325 0.00047 114 2PZ -0.00341 0.01438 0.02130 0.00218 0.01565 115 3S 0.00180 -0.00137 0.02215 0.01125 0.00469 116 3PX -0.00603 0.01486 0.02983 0.01357 0.01379 117 3PY -0.00355 0.00375 -0.00267 0.00680 -0.00869 118 3PZ -0.00326 0.01037 0.00665 0.00129 0.01235 119 4XX -0.00073 0.00068 -0.00075 0.00005 -0.00027 120 4YY -0.00019 -0.00014 -0.00203 -0.00055 -0.00171 121 4ZZ -0.00079 0.00054 0.00378 0.00138 0.00330 122 4XY 0.00064 -0.00110 -0.00483 -0.00092 -0.00453 123 4XZ -0.00042 0.00088 0.00372 0.00057 0.00410 124 4YZ 0.00008 -0.00014 -0.00083 -0.00005 -0.00074 125 11 C 1S -0.00081 0.00108 0.00283 -0.00030 0.00255 126 2S 0.00203 -0.00181 -0.00629 0.00017 -0.00486 127 2PX -0.00961 0.02495 0.07963 0.00870 0.07391 128 2PY 0.00215 -0.00412 -0.01587 -0.00476 -0.01329 129 2PZ -0.00592 0.01177 0.04180 0.00047 0.03682 130 3S 0.00055 0.00015 -0.01599 0.01387 -0.01084 131 3PX -0.00684 0.01759 0.06942 0.01267 0.06698 132 3PY 0.00000 -0.00211 -0.02337 -0.00348 -0.02405 133 3PZ -0.00510 0.00931 0.04608 0.00076 0.03741 134 4XX -0.00014 0.00020 0.00029 -0.00023 0.00057 135 4YY -0.00010 0.00011 -0.00035 -0.00051 -0.00016 136 4ZZ 0.00004 -0.00016 0.00074 0.00118 0.00057 137 4XY 0.00000 0.00029 0.00042 0.00071 -0.00046 138 4XZ -0.00007 0.00010 0.00113 0.00026 0.00087 139 4YZ 0.00005 0.00032 -0.00001 0.00007 -0.00003 140 12 C 1S -0.00087 0.00284 0.00614 -0.00130 0.00598 141 2S 0.00340 -0.00361 -0.01796 0.00280 -0.01530 142 2PX -0.00345 0.00871 0.00240 -0.01762 0.01207 143 2PY 0.00462 -0.00685 -0.00664 0.01472 -0.00694 144 2PZ -0.00223 0.00599 0.00501 -0.00875 0.00835 145 3S -0.00191 -0.00263 0.00496 0.00300 -0.00919 146 3PX -0.00291 0.00729 0.01485 -0.01430 0.02574 147 3PY -0.00120 -0.00026 0.01265 -0.00282 0.00904 148 3PZ -0.00259 0.00498 -0.00068 -0.01855 -0.00179 149 4XX 0.00024 -0.00030 0.00127 0.00119 0.00139 150 4YY -0.00007 0.00036 -0.00065 -0.00103 -0.00063 151 4ZZ 0.00001 0.00038 0.00194 0.00083 0.00185 152 4XY 0.00027 -0.00025 -0.00122 0.00074 -0.00073 153 4XZ -0.00049 0.00107 0.00619 0.00141 0.00555 154 4YZ 0.00025 -0.00040 -0.00130 0.00016 -0.00105 155 13 C 1S -0.00111 0.00181 0.00869 0.00054 0.00636 156 2S 0.00217 -0.00414 -0.01776 -0.00136 -0.01399 157 2PX -0.00249 0.00431 0.02087 -0.00079 0.01473 158 2PY 0.00146 -0.00201 -0.00593 0.00078 -0.00442 159 2PZ 0.00247 -0.00327 -0.01050 0.00034 -0.01052 160 3S 0.00506 -0.00646 -0.06639 -0.01066 -0.04806 161 3PX -0.00016 -0.00019 0.00533 -0.00062 -0.00111 162 3PY 0.00059 0.00053 0.00025 0.00522 0.00525 163 3PZ 0.00228 -0.00321 -0.01257 0.00323 -0.01129 164 4XX -0.00015 0.00025 0.00239 0.00105 0.00074 165 4YY 0.00001 -0.00008 -0.00133 -0.00075 -0.00048 166 4ZZ -0.00016 0.00035 -0.00044 -0.00031 -0.00004 167 4XY 0.00002 0.00012 -0.00015 0.00039 -0.00053 168 4XZ -0.00023 0.00039 0.00156 -0.00014 0.00103 169 4YZ -0.00005 0.00010 0.00041 0.00071 0.00021 170 14 H 1S -0.00569 0.01142 0.02670 0.00982 0.01419 171 2S -0.00774 0.01692 0.06151 0.01884 0.03319 172 15 H 1S 0.00352 -0.00613 -0.01583 -0.01299 -0.00547 173 2S 0.00300 -0.00426 -0.02177 -0.01746 -0.01239 174 16 H 1S -0.00157 0.00237 -0.00430 -0.00874 -0.00434 175 2S -0.00290 0.00462 0.00195 -0.01591 0.00487 176 17 H 1S -0.00089 0.00093 -0.00030 0.00055 0.00171 177 2S -0.00225 0.00354 0.01051 0.00519 0.00985 178 18 H 1S 0.00002 -0.00081 0.00139 0.00105 -0.00024 179 2S -0.00006 -0.00124 -0.00782 0.00046 -0.00694 180 19 H 1S -0.00021 0.00178 0.00448 0.00132 0.00415 181 2S -0.00032 0.00115 0.01194 0.00116 0.00745 182 20 H 1S 0.01685 -0.03778 -0.01256 0.04265 -0.00218 183 2S 0.02111 -0.04292 -0.02475 0.07154 0.00606 184 21 H 1S -0.06712 0.13219 0.07496 0.16956 -0.18398 185 2S -0.01672 0.03913 0.03834 0.14223 -0.16123 186 22 H 1S -0.00017 -0.00011 0.00824 0.00090 0.00462 187 2S -0.00101 0.00165 0.02949 0.00628 0.02402 188 23 H 1S 0.00527 -0.00989 -0.02034 -0.00878 -0.00528 189 2S 0.00154 -0.00350 -0.01467 -0.00001 -0.01675 21 22 23 24 25 21 3S 0.29971 22 3PX 0.06706 0.12477 23 3PY -0.00400 0.03312 0.05432 24 3PZ 0.00048 0.06145 0.02263 0.08170 25 4XX -0.00903 -0.00247 0.00219 0.00351 0.00257 26 4YY -0.00021 -0.00008 -0.00157 -0.00049 -0.00066 27 4ZZ -0.00500 0.00044 0.00161 -0.00234 -0.00051 28 4XY 0.00207 -0.00129 -0.00261 -0.00469 -0.00076 29 4XZ -0.00357 0.00042 -0.00122 0.00012 -0.00029 30 4YZ -0.01236 -0.00582 -0.00152 0.00033 0.00050 31 3 C 1S 0.00367 -0.00176 0.00214 -0.00504 0.00306 32 2S 0.02479 0.00269 -0.01918 0.01675 -0.00698 33 2PX 0.04726 0.10792 0.01648 0.06604 0.00153 34 2PY 0.13774 -0.01350 -0.09537 -0.03739 -0.01249 35 2PZ 0.06411 0.06754 0.01937 0.08652 0.00060 36 3S -0.03677 0.02455 0.00690 0.03435 -0.00353 37 3PX 0.02454 0.06259 0.01793 0.05314 0.00135 38 3PY -0.00689 -0.01791 -0.01861 -0.01740 -0.00402 39 3PZ 0.03435 0.05317 0.01743 0.04910 0.00175 40 4XX -0.00353 0.00135 0.00402 0.00175 0.00068 41 4YY 0.01095 0.00199 -0.00317 -0.00132 -0.00030 42 4ZZ -0.00908 -0.00425 0.00188 -0.00196 0.00019 43 4XY 0.00647 0.00819 0.00235 0.00436 -0.00013 44 4XZ 0.00359 0.00003 -0.00294 -0.00229 -0.00006 45 4YZ -0.00473 0.00509 0.00303 0.00620 0.00048 46 4 H 1S -0.00403 -0.00737 -0.00322 0.00178 -0.00398 47 2S -0.02483 -0.03243 -0.01794 -0.02143 -0.00782 48 5 H 1S 0.03114 -0.01291 0.01181 0.00640 0.00094 49 2S 0.02963 -0.01989 0.00733 0.00348 0.00365 50 6 O 1S -0.02204 0.00010 0.00839 -0.00190 0.00001 51 2S 0.04462 -0.00143 -0.01356 0.00722 0.00037 52 2PX -0.03901 -0.06129 0.00425 -0.00347 -0.00316 53 2PY -0.12849 -0.02259 0.07208 0.02404 -0.00009 54 2PZ -0.01855 -0.06055 -0.04182 -0.03842 -0.00257 55 3S 0.08732 0.00886 -0.03794 -0.00344 -0.00164 56 3PX -0.03137 -0.05161 -0.00043 -0.01115 -0.00260 57 3PY -0.08186 -0.00998 0.05022 0.01958 -0.00019 58 3PZ -0.02234 -0.05508 -0.03132 -0.03403 -0.00153 59 4XX 0.00069 0.00177 0.00133 0.00260 -0.00003 60 4YY -0.00732 -0.00045 0.00374 0.00171 0.00023 61 4ZZ -0.00196 -0.00144 0.00125 -0.00161 0.00020 62 4XY -0.00006 -0.00314 -0.00169 -0.00009 -0.00042 63 4XZ -0.00026 0.00114 -0.00043 -0.00069 0.00002 64 4YZ 0.00025 0.00006 -0.00031 -0.00022 0.00011 65 7 O 1S 0.03492 -0.00476 -0.01020 0.00952 -0.00322 66 2S -0.08913 0.01373 0.02119 -0.02437 0.00839 67 2PX 0.03541 -0.03146 0.01151 0.03240 -0.00944 68 2PY -0.06757 -0.02148 0.04808 -0.00628 -0.01046 69 2PZ -0.08964 0.07253 -0.03329 -0.03092 -0.02940 70 3S -0.13467 0.02488 0.01206 -0.02985 0.00467 71 3PX 0.00258 -0.02167 -0.00068 0.00691 -0.00783 72 3PY -0.05255 -0.01956 0.02862 -0.00930 -0.00632 73 3PZ -0.05651 0.03127 -0.02424 -0.02963 -0.02040 74 4XX 0.00520 0.00493 0.00303 0.00340 -0.00032 75 4YY 0.00233 0.00108 -0.00265 0.00113 0.00061 76 4ZZ 0.00370 -0.00569 0.00102 -0.00309 0.00039 77 4XY -0.00425 0.00179 0.00214 -0.00152 0.00057 78 4XZ -0.00578 0.00025 -0.00086 0.00111 0.00006 79 4YZ 0.00522 -0.00470 -0.00169 -0.00029 0.00114 80 8 C 1S 0.00751 0.00620 0.00413 0.00045 -0.00102 81 2S -0.01862 -0.00786 -0.00703 -0.00999 0.00157 82 2PX 0.03652 0.01115 0.02236 0.01892 -0.00369 83 2PY -0.00835 0.00189 -0.00382 0.00286 0.00007 84 2PZ 0.02678 0.00121 0.01031 -0.00721 -0.00053 85 3S -0.03284 -0.01694 -0.01115 -0.01681 0.00053 86 3PX 0.01725 -0.00039 0.00821 0.00773 -0.00120 87 3PY -0.01614 -0.01069 -0.00503 -0.00600 -0.00009 88 3PZ 0.01052 0.00267 0.00539 -0.00719 -0.00164 89 4XX 0.00463 0.00475 0.00286 0.00364 0.00008 90 4YY -0.00125 -0.00209 -0.00033 -0.00131 -0.00006 91 4ZZ -0.00270 -0.00276 -0.00257 -0.00177 -0.00011 92 4XY 0.00136 0.00007 0.00068 0.00051 -0.00012 93 4XZ 0.00062 0.00061 0.00055 0.00031 -0.00013 94 4YZ 0.00098 -0.00028 0.00030 -0.00063 -0.00010 95 9 C 1S 0.01628 0.00364 -0.00003 0.00155 -0.00145 96 2S -0.00060 -0.00782 -0.00569 0.00701 0.00260 97 2PX -0.03821 -0.05827 -0.03777 -0.05984 -0.00450 98 2PY -0.03809 -0.02309 0.00622 -0.01611 -0.00217 99 2PZ 0.00099 -0.04993 -0.02706 -0.01990 -0.00488 100 3S 0.01383 -0.00396 -0.00070 0.01977 0.00639 101 3PX -0.01593 -0.04198 -0.02791 -0.03871 -0.00378 102 3PY -0.01742 -0.00785 -0.00034 -0.01252 -0.00275 103 3PZ -0.01384 -0.03716 -0.02218 -0.02310 -0.00391 104 4XX 0.00247 0.00354 0.00196 0.00187 -0.00017 105 4YY -0.00286 -0.00205 0.00003 -0.00072 0.00001 106 4ZZ 0.00019 0.00070 -0.00085 -0.00039 -0.00010 107 4XY 0.00121 0.00115 0.00008 0.00128 -0.00002 108 4XZ 0.00361 0.00414 0.00154 0.00210 -0.00029 109 4YZ 0.00034 0.00204 0.00065 0.00043 0.00009 110 10 C 1S 0.00628 0.00386 0.00121 0.00700 -0.00017 111 2S 0.00376 -0.01646 -0.01052 -0.00538 0.00025 112 2PX 0.02070 0.02052 -0.00788 0.00982 -0.00359 113 2PY 0.00929 0.00478 -0.00272 0.00210 -0.00040 114 2PZ -0.00713 0.03437 0.01735 -0.00170 -0.00053 115 3S 0.00522 0.01599 -0.00056 0.00405 -0.00201 116 3PX 0.02070 0.02878 0.00180 0.01373 -0.00155 117 3PY 0.00412 -0.00352 -0.00221 -0.00166 -0.00031 118 3PZ 0.01025 0.01176 0.00331 0.00581 0.00088 119 4XX 0.00014 0.00002 0.00001 -0.00048 -0.00008 120 4YY -0.00167 -0.00135 0.00028 -0.00116 0.00002 121 4ZZ 0.00222 0.00275 0.00112 0.00202 0.00034 122 4XY -0.00139 -0.00429 -0.00220 -0.00254 -0.00016 123 4XZ 0.00138 0.00247 0.00125 0.00261 0.00009 124 4YZ -0.00157 0.00007 0.00037 -0.00142 0.00004 125 11 C 1S 0.00322 0.00175 -0.00071 0.00133 -0.00011 126 2S -0.01717 -0.00020 0.00700 -0.00757 0.00030 127 2PX 0.02581 0.07630 0.03393 0.04356 0.00113 128 2PY -0.00651 -0.02020 -0.00774 -0.00501 -0.00025 129 2PZ 0.04040 0.03052 0.00101 0.03444 0.00034 130 3S -0.01582 -0.01134 0.00543 -0.00495 -0.00046 131 3PX 0.02581 0.06201 0.02753 0.04223 0.00154 132 3PY -0.00755 -0.02274 -0.00859 -0.01208 -0.00065 133 3PZ 0.02019 0.03711 0.01205 0.02566 0.00092 134 4XX 0.00058 0.00019 0.00002 0.00055 0.00000 135 4YY 0.00130 -0.00030 -0.00056 0.00012 0.00004 136 4ZZ -0.00033 0.00036 0.00039 0.00040 0.00008 137 4XY 0.00078 0.00031 -0.00069 0.00021 -0.00016 138 4XZ 0.00070 0.00039 -0.00027 0.00058 -0.00003 139 4YZ -0.00103 0.00091 0.00071 -0.00087 -0.00005 140 12 C 1S -0.00274 0.00469 0.00258 0.00230 -0.00010 141 2S -0.01788 -0.01286 0.00143 -0.01588 0.00008 142 2PX 0.00111 0.00855 0.01043 0.00855 0.00067 143 2PY -0.04082 -0.00808 0.01209 -0.00736 0.00035 144 2PZ -0.00820 0.02081 0.01393 -0.00722 0.00020 145 3S -0.00972 0.00119 0.00633 -0.00801 0.00043 146 3PX 0.00297 0.01713 0.01236 0.01410 0.00098 147 3PY -0.00289 0.00774 0.00361 0.00453 0.00086 148 3PZ -0.00039 0.00678 0.00139 -0.00698 -0.00015 149 4XX 0.00013 0.00034 -0.00014 0.00142 -0.00003 150 4YY 0.00170 -0.00053 -0.00098 -0.00051 -0.00004 151 4ZZ 0.00004 0.00198 0.00133 0.00116 0.00004 152 4XY -0.00048 -0.00048 0.00017 -0.00049 0.00002 153 4XZ 0.00208 0.00506 0.00188 0.00352 0.00011 154 4YZ -0.00116 -0.00053 0.00013 -0.00100 -0.00003 155 13 C 1S 0.00590 0.00658 0.00087 0.00573 -0.00012 156 2S -0.00783 -0.01730 -0.00302 -0.00704 0.00019 157 2PX 0.01471 0.01932 -0.00355 0.00954 -0.00068 158 2PY -0.00701 -0.00218 0.00163 -0.00872 0.00028 159 2PZ -0.01729 -0.01183 -0.00359 -0.00538 -0.00014 160 3S -0.02350 -0.04975 -0.01821 -0.03323 -0.00132 161 3PX 0.00234 0.00344 -0.00168 0.00066 -0.00064 162 3PY -0.00615 0.00336 0.00512 -0.00081 0.00024 163 3PZ -0.01200 -0.01094 -0.00281 -0.00580 -0.00021 164 4XX 0.00063 0.00100 -0.00021 0.00097 -0.00006 165 4YY -0.00002 -0.00067 -0.00047 -0.00066 0.00003 166 4ZZ -0.00020 0.00017 0.00081 -0.00019 -0.00002 167 4XY 0.00068 -0.00054 0.00060 0.00011 -0.00007 168 4XZ 0.00133 0.00122 0.00003 0.00086 -0.00001 169 4YZ 0.00091 0.00033 0.00057 0.00004 0.00002 170 14 H 1S 0.02483 0.01504 0.01742 0.01523 -0.00108 171 2S 0.03964 0.03713 0.02693 0.03097 -0.00019 172 15 H 1S -0.02334 -0.01587 0.00394 -0.00444 0.00013 173 2S -0.02506 -0.01980 0.00220 -0.00894 -0.00085 174 16 H 1S 0.01882 -0.00227 -0.00882 -0.00334 -0.00027 175 2S 0.02528 0.00329 -0.00983 0.00170 0.00021 176 17 H 1S 0.00694 0.00101 0.00437 0.00150 0.00022 177 2S 0.00815 0.01119 0.01101 0.00608 0.00037 178 18 H 1S 0.00819 -0.00087 -0.00425 0.00480 0.00001 179 2S 0.01021 -0.00998 -0.00992 0.00221 -0.00018 180 19 H 1S -0.00487 0.01026 0.00725 -0.00468 0.00094 181 2S -0.00909 0.01680 0.01080 -0.00449 0.00039 182 20 H 1S -0.07011 -0.00642 0.02493 -0.00021 0.00263 183 2S -0.06766 -0.00799 0.02647 -0.00150 0.00349 184 21 H 1S 0.13428 0.02269 0.03639 -0.06121 -0.00934 185 2S 0.04263 -0.00485 0.02192 -0.05495 -0.00724 186 22 H 1S 0.00309 0.00533 -0.00560 0.00481 -0.00021 187 2S 0.00910 0.02228 -0.00153 0.01616 0.00068 188 23 H 1S -0.03048 -0.00988 -0.01592 -0.00562 0.00064 189 2S -0.02129 -0.00873 -0.01605 -0.00795 -0.00125 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00036 0.00177 28 4XY 0.00008 0.00055 0.00157 29 4XZ 0.00087 -0.00049 0.00038 0.00159 30 4YZ -0.00004 0.00000 -0.00056 -0.00008 0.00181 31 3 C 1S -0.00652 0.00376 0.00011 -0.00126 -0.00093 32 2S 0.01196 -0.00872 -0.00072 0.00299 0.00176 33 2PX -0.00050 -0.00354 -0.01305 -0.00134 -0.00411 34 2PY 0.00768 -0.01074 0.00508 0.00510 -0.00039 35 2PZ 0.00132 -0.00492 -0.00442 -0.00098 -0.01358 36 3S 0.01096 -0.00908 -0.00647 0.00359 0.00473 37 3PX 0.00199 -0.00425 -0.00819 0.00003 -0.00509 38 3PY 0.00317 -0.00188 0.00235 0.00294 0.00302 39 3PZ -0.00132 -0.00196 -0.00436 -0.00229 -0.00620 40 4XX -0.00030 0.00019 0.00013 -0.00006 -0.00048 41 4YY -0.00012 -0.00031 -0.00009 -0.00025 0.00008 42 4ZZ -0.00031 0.00079 0.00000 -0.00011 0.00019 43 4XY 0.00009 0.00000 0.00003 0.00031 -0.00058 44 4XZ -0.00025 -0.00011 -0.00031 0.00001 0.00019 45 4YZ -0.00008 -0.00019 -0.00058 -0.00019 0.00061 46 4 H 1S -0.00003 0.00291 0.00086 -0.00022 0.00136 47 2S 0.00013 0.00705 0.00259 -0.00116 0.00381 48 5 H 1S 0.00056 -0.00333 -0.00174 0.00116 -0.00005 49 2S 0.00073 -0.00571 -0.00256 0.00166 0.00088 50 6 O 1S -0.00112 -0.00027 -0.00006 -0.00024 0.00031 51 2S 0.00166 0.00067 -0.00010 0.00049 -0.00054 52 2PX 0.00309 0.00288 0.00582 0.00024 -0.00542 53 2PY 0.00537 -0.00049 0.00299 0.00140 -0.00364 54 2PZ -0.00238 0.00310 -0.00420 -0.00090 0.00347 55 3S 0.00285 -0.00036 -0.00068 0.00291 -0.00098 56 3PX 0.00146 0.00278 0.00413 0.00006 -0.00252 57 3PY 0.00403 -0.00066 0.00134 0.00124 -0.00270 58 3PZ -0.00135 0.00229 -0.00166 -0.00035 0.00313 59 4XX 0.00007 -0.00004 -0.00054 -0.00008 -0.00008 60 4YY 0.00005 -0.00002 0.00036 -0.00014 -0.00034 61 4ZZ -0.00008 0.00005 0.00011 0.00004 0.00041 62 4XY 0.00039 -0.00015 0.00033 0.00011 -0.00019 63 4XZ -0.00029 0.00022 0.00000 -0.00009 -0.00008 64 4YZ -0.00036 0.00031 -0.00040 -0.00015 0.00004 65 7 O 1S 0.00182 -0.00090 0.00469 0.00505 -0.00413 66 2S -0.00409 0.00235 -0.01079 -0.01161 0.00922 67 2PX -0.00918 0.01398 -0.00448 -0.02004 0.01220 68 2PY 0.01654 -0.00639 -0.01262 0.01477 0.00927 69 2PZ 0.00565 0.02477 0.01652 0.00340 -0.00085 70 3S -0.00025 0.00268 -0.01468 -0.00972 0.01448 71 3PX -0.00558 0.01124 0.00028 -0.01186 0.00699 72 3PY 0.01096 -0.00437 -0.00711 0.01042 0.00564 73 3PZ 0.00316 0.01747 0.01091 0.00065 0.00083 74 4XX -0.00004 0.00019 -0.00022 -0.00006 -0.00013 75 4YY -0.00085 0.00032 0.00094 -0.00074 -0.00074 76 4ZZ 0.00003 -0.00048 -0.00014 0.00023 -0.00017 77 4XY 0.00024 -0.00030 0.00006 0.00079 -0.00053 78 4XZ 0.00022 -0.00002 0.00024 0.00065 -0.00001 79 4YZ -0.00030 -0.00107 -0.00033 -0.00029 0.00010 80 8 C 1S 0.00005 -0.00016 -0.00019 0.00002 -0.00076 81 2S -0.00062 -0.00010 0.00037 -0.00007 0.00131 82 2PX 0.00094 0.00063 -0.00065 -0.00012 -0.00182 83 2PY -0.00025 -0.00044 -0.00021 -0.00013 -0.00009 84 2PZ -0.00026 0.00031 0.00053 0.00085 -0.00048 85 3S 0.00010 0.00097 0.00252 0.00241 0.00406 86 3PX -0.00021 0.00054 -0.00016 -0.00067 -0.00018 87 3PY -0.00016 0.00022 -0.00030 -0.00049 0.00080 88 3PZ -0.00010 0.00151 0.00096 -0.00008 -0.00020 89 4XX -0.00005 -0.00012 0.00002 0.00026 -0.00012 90 4YY 0.00005 0.00008 0.00005 -0.00009 0.00007 91 4ZZ 0.00000 0.00012 -0.00006 -0.00026 0.00005 92 4XY 0.00001 0.00004 -0.00003 -0.00001 -0.00007 93 4XZ 0.00004 0.00001 -0.00005 -0.00010 -0.00011 94 4YZ 0.00003 0.00002 0.00003 -0.00002 -0.00001 95 9 C 1S -0.00025 -0.00002 -0.00060 -0.00108 -0.00072 96 2S -0.00060 -0.00077 0.00158 0.00262 0.00176 97 2PX 0.00146 0.00198 -0.00189 -0.00601 -0.00142 98 2PY 0.00225 0.00006 0.00082 -0.00199 0.00062 99 2PZ 0.00098 0.00252 -0.00154 -0.00294 -0.00120 100 3S -0.00161 -0.00389 -0.00038 0.00234 0.00168 101 3PX 0.00109 0.00146 -0.00156 -0.00458 -0.00232 102 3PY 0.00074 0.00224 0.00189 -0.00115 0.00026 103 3PZ 0.00119 0.00186 -0.00098 -0.00211 0.00022 104 4XX -0.00007 0.00014 -0.00005 -0.00007 -0.00008 105 4YY 0.00015 -0.00003 0.00011 0.00007 0.00014 106 4ZZ 0.00002 0.00004 -0.00014 -0.00016 -0.00021 107 4XY -0.00001 -0.00003 -0.00001 0.00011 -0.00003 108 4XZ 0.00009 -0.00001 -0.00024 -0.00027 -0.00044 109 4YZ 0.00000 -0.00010 -0.00002 0.00001 -0.00005 110 10 C 1S -0.00029 -0.00095 -0.00007 -0.00034 0.00007 111 2S -0.00008 0.00042 -0.00026 0.00041 -0.00025 112 2PX 0.00185 -0.00117 -0.00515 -0.00639 -0.00503 113 2PY -0.00028 -0.00018 -0.00109 -0.00051 -0.00085 114 2PZ 0.00138 -0.00155 -0.00182 -0.00302 -0.00227 115 3S -0.00025 0.00264 0.00148 -0.00013 -0.00005 116 3PX 0.00116 -0.00164 -0.00406 -0.00434 -0.00457 117 3PY 0.00011 -0.00033 -0.00142 -0.00108 -0.00177 118 3PZ 0.00057 -0.00229 -0.00286 -0.00203 -0.00225 119 4XX 0.00000 0.00003 -0.00001 -0.00014 -0.00004 120 4YY 0.00008 -0.00005 0.00003 -0.00004 -0.00001 121 4ZZ -0.00010 -0.00020 -0.00001 0.00023 -0.00005 122 4XY 0.00001 0.00016 -0.00002 -0.00009 -0.00005 123 4XZ -0.00003 -0.00007 0.00001 0.00012 0.00003 124 4YZ -0.00002 0.00003 -0.00002 0.00001 -0.00003 125 11 C 1S -0.00013 -0.00033 -0.00019 -0.00001 -0.00005 126 2S 0.00012 0.00043 0.00064 0.00032 0.00062 127 2PX 0.00060 -0.00323 -0.00062 -0.00079 0.00010 128 2PY 0.00051 0.00056 0.00022 -0.00004 0.00000 129 2PZ 0.00067 -0.00211 -0.00096 -0.00078 -0.00077 130 3S 0.00001 0.00080 -0.00111 -0.00195 -0.00064 131 3PX 0.00039 -0.00298 -0.00146 -0.00054 -0.00051 132 3PY 0.00041 0.00042 -0.00024 -0.00065 -0.00063 133 3PZ 0.00063 -0.00198 -0.00013 0.00062 -0.00050 134 4XX 0.00001 -0.00004 0.00005 0.00002 0.00004 135 4YY 0.00000 -0.00003 0.00008 0.00006 0.00008 136 4ZZ 0.00000 -0.00006 -0.00023 -0.00007 -0.00020 137 4XY 0.00008 -0.00002 -0.00031 -0.00031 -0.00030 138 4XZ 0.00003 -0.00005 -0.00019 -0.00005 -0.00021 139 4YZ 0.00004 -0.00001 -0.00002 -0.00011 -0.00004 140 12 C 1S 0.00014 -0.00016 0.00029 0.00012 0.00042 141 2S -0.00011 0.00093 -0.00009 -0.00031 -0.00030 142 2PX -0.00040 0.00006 0.00546 0.00234 0.00522 143 2PY -0.00009 0.00083 -0.00217 -0.00092 -0.00158 144 2PZ -0.00049 -0.00005 0.00308 0.00171 0.00311 145 3S 0.00088 -0.00051 0.00001 0.00077 -0.00202 146 3PX -0.00024 -0.00054 0.00373 0.00234 0.00404 147 3PY 0.00030 -0.00100 -0.00080 0.00078 -0.00121 148 3PZ -0.00009 -0.00011 0.00275 0.00177 0.00259 149 4XX 0.00002 0.00000 -0.00022 -0.00009 -0.00017 150 4YY -0.00001 0.00001 0.00012 0.00006 0.00007 151 4ZZ -0.00003 -0.00004 -0.00002 -0.00003 0.00005 152 4XY -0.00003 0.00007 0.00009 -0.00008 0.00009 153 4XZ 0.00004 -0.00023 -0.00026 -0.00006 -0.00011 154 4YZ -0.00003 0.00008 0.00010 0.00001 0.00008 155 13 C 1S 0.00005 -0.00043 -0.00017 0.00013 -0.00020 156 2S 0.00008 0.00076 0.00072 -0.00013 0.00039 157 2PX 0.00046 -0.00081 -0.00117 0.00000 -0.00086 158 2PY 0.00026 0.00015 -0.00033 -0.00030 0.00029 159 2PZ 0.00027 0.00080 -0.00008 0.00001 0.00017 160 3S -0.00051 0.00260 0.00093 -0.00190 0.00113 161 3PX 0.00060 -0.00021 -0.00002 0.00029 -0.00053 162 3PY 0.00012 -0.00006 -0.00104 -0.00101 -0.00020 163 3PZ -0.00002 0.00076 -0.00008 -0.00045 0.00033 164 4XX 0.00007 -0.00007 -0.00035 -0.00009 -0.00034 165 4YY -0.00001 0.00001 0.00013 0.00005 0.00013 166 4ZZ -0.00003 0.00003 0.00023 0.00006 0.00018 167 4XY 0.00001 0.00004 0.00004 0.00000 -0.00001 168 4XZ 0.00003 -0.00007 -0.00002 0.00002 -0.00001 169 4YZ -0.00003 -0.00001 -0.00005 0.00000 -0.00007 170 14 H 1S 0.00009 -0.00012 -0.00011 0.00077 -0.00087 171 2S 0.00024 -0.00138 -0.00081 0.00156 -0.00221 172 15 H 1S 0.00115 -0.00051 0.00130 0.00029 0.00132 173 2S 0.00170 -0.00047 0.00010 -0.00036 0.00092 174 16 H 1S 0.00011 -0.00015 0.00109 0.00041 0.00054 175 2S 0.00003 -0.00073 0.00139 0.00109 0.00106 176 17 H 1S -0.00037 -0.00001 0.00092 0.00020 0.00054 177 2S -0.00044 -0.00021 0.00096 0.00034 0.00087 178 18 H 1S 0.00001 -0.00010 -0.00040 -0.00019 -0.00037 179 2S -0.00014 0.00003 -0.00092 -0.00060 -0.00057 180 19 H 1S -0.00008 -0.00042 0.00001 0.00034 -0.00014 181 2S -0.00004 0.00006 0.00063 0.00061 0.00044 182 20 H 1S 0.00051 0.00228 -0.00243 -0.00114 0.00701 183 2S -0.00296 0.00487 -0.00041 -0.00217 0.00665 184 21 H 1S -0.00167 0.00676 0.00634 -0.00354 -0.01345 185 2S -0.00147 0.00845 0.00604 -0.00266 -0.01024 186 22 H 1S 0.00033 -0.00032 -0.00129 -0.00034 -0.00108 187 2S 0.00028 -0.00144 -0.00305 -0.00062 -0.00220 188 23 H 1S -0.00016 0.00013 -0.00028 -0.00112 0.00061 189 2S 0.00008 0.00120 -0.00041 -0.00224 -0.00075 31 32 33 34 35 31 3 C 1S 2.05261 32 2S -0.06335 0.33257 33 2PX -0.01176 0.01998 0.35372 34 2PY -0.00634 0.01501 -0.03630 0.42804 35 2PZ 0.01404 -0.02170 0.01906 0.02886 0.37248 36 3S -0.17198 0.27275 0.08759 -0.01079 -0.02659 37 3PX -0.02120 0.04292 0.18179 -0.03492 0.08696 38 3PY -0.00657 0.00325 -0.04955 0.11867 -0.01996 39 3PZ 0.00675 -0.02186 0.07209 -0.00935 0.15203 40 4XX -0.01239 -0.01158 -0.01053 -0.00768 0.01099 41 4YY -0.01714 -0.00125 0.00616 0.01253 -0.00529 42 4ZZ -0.01510 -0.00556 0.00141 -0.01278 -0.00454 43 4XY 0.00069 -0.00120 -0.00172 -0.00375 0.01206 44 4XZ 0.00382 -0.00899 0.00964 0.01029 -0.00675 45 4YZ -0.00389 0.00798 0.01323 -0.00743 -0.00864 46 4 H 1S -0.00127 0.00249 -0.00523 -0.00494 0.00590 47 2S 0.00096 -0.00190 -0.03555 0.00677 -0.02531 48 5 H 1S -0.00640 0.01542 -0.02381 -0.00702 0.01456 49 2S -0.00611 0.01496 -0.04149 0.00543 0.01428 50 6 O 1S 0.00575 -0.00817 0.02659 0.00953 -0.02436 51 2S -0.01014 0.01260 -0.06255 -0.03255 0.05495 52 2PX -0.05526 0.11974 -0.16222 -0.10592 0.18093 53 2PY -0.02649 0.05513 -0.08195 -0.03445 0.07954 54 2PZ 0.03854 -0.07486 0.18837 0.07734 -0.08637 55 3S 0.00858 -0.01457 -0.03688 0.02898 0.05867 56 3PX -0.02442 0.05738 -0.09468 -0.05561 0.08461 57 3PY -0.02158 0.04411 -0.05060 -0.03049 0.06485 58 3PZ 0.01945 -0.03658 0.09282 0.04358 -0.06405 59 4XX -0.00264 0.00396 0.00732 -0.00643 0.00497 60 4YY -0.00114 0.00121 -0.00361 -0.00068 0.00434 61 4ZZ -0.00134 0.00154 -0.00648 -0.00547 -0.00850 62 4XY -0.00424 0.00848 -0.00830 0.00376 0.00941 63 4XZ 0.00528 -0.00877 0.00427 0.00366 -0.00104 64 4YZ 0.00346 -0.00613 0.01220 -0.00314 -0.00307 65 7 O 1S -0.00167 0.00506 -0.00606 0.00188 0.00720 66 2S 0.00707 -0.01595 0.01454 -0.01745 -0.01529 67 2PX 0.00948 -0.02371 -0.05405 -0.04111 -0.03137 68 2PY -0.02372 0.05642 -0.02193 0.05733 0.01760 69 2PZ 0.00044 -0.00378 -0.05070 0.04290 -0.05475 70 3S -0.00448 -0.00281 0.04408 0.02608 -0.04175 71 3PX 0.00713 -0.01771 -0.04782 -0.02588 -0.03640 72 3PY -0.01440 0.03755 -0.02403 0.04146 0.00842 73 3PZ 0.00260 -0.00729 -0.05536 0.03218 -0.04923 74 4XX 0.00035 -0.00011 0.00296 -0.00359 0.00422 75 4YY 0.00145 -0.00240 0.00040 -0.00269 0.00110 76 4ZZ 0.00100 -0.00105 -0.00402 -0.00273 -0.00165 77 4XY 0.00095 -0.00216 0.00302 -0.00611 0.00029 78 4XZ 0.00014 -0.00039 0.00122 -0.00119 -0.00038 79 4YZ -0.00075 0.00153 -0.00079 0.00423 -0.00014 80 8 C 1S -0.00111 0.00181 0.00869 -0.00054 0.00636 81 2S 0.00217 -0.00414 -0.01777 0.00136 -0.01399 82 2PX -0.00249 0.00432 0.02087 0.00080 0.01473 83 2PY -0.00146 0.00201 0.00592 0.00077 0.00442 84 2PZ 0.00247 -0.00326 -0.01050 -0.00034 -0.01053 85 3S 0.00507 -0.00647 -0.06640 0.01065 -0.04808 86 3PX -0.00016 -0.00019 0.00533 0.00062 -0.00111 87 3PY -0.00059 -0.00053 -0.00025 0.00521 -0.00525 88 3PZ 0.00228 -0.00320 -0.01256 -0.00324 -0.01129 89 4XX -0.00016 0.00025 0.00239 -0.00105 0.00074 90 4YY 0.00001 -0.00008 -0.00133 0.00075 -0.00048 91 4ZZ -0.00016 0.00035 -0.00044 0.00031 -0.00004 92 4XY -0.00002 -0.00012 0.00015 0.00039 0.00053 93 4XZ -0.00023 0.00039 0.00156 0.00014 0.00103 94 4YZ 0.00005 -0.00009 -0.00041 0.00071 -0.00021 95 9 C 1S -0.00087 0.00284 0.00614 0.00131 0.00598 96 2S 0.00340 -0.00362 -0.01796 -0.00281 -0.01531 97 2PX -0.00345 0.00871 0.00240 0.01762 0.01207 98 2PY -0.00462 0.00685 0.00664 0.01472 0.00694 99 2PZ -0.00223 0.00599 0.00500 0.00874 0.00834 100 3S -0.00192 -0.00262 0.00497 -0.00300 -0.00917 101 3PX -0.00291 0.00729 0.01484 0.01430 0.02573 102 3PY 0.00119 0.00026 -0.01266 -0.00282 -0.00906 103 3PZ -0.00259 0.00498 -0.00068 0.01854 -0.00179 104 4XX 0.00024 -0.00030 0.00127 -0.00119 0.00139 105 4YY -0.00007 0.00036 -0.00064 0.00103 -0.00063 106 4ZZ 0.00001 0.00038 0.00194 -0.00082 0.00185 107 4XY -0.00027 0.00025 0.00123 0.00074 0.00073 108 4XZ -0.00049 0.00107 0.00619 -0.00141 0.00555 109 4YZ -0.00025 0.00040 0.00130 0.00016 0.00105 110 10 C 1S -0.00081 0.00108 0.00283 0.00030 0.00255 111 2S 0.00203 -0.00181 -0.00628 -0.00017 -0.00486 112 2PX -0.00961 0.02495 0.07963 -0.00868 0.07394 113 2PY -0.00215 0.00412 0.01586 -0.00475 0.01329 114 2PZ -0.00592 0.01177 0.04178 -0.00046 0.03682 115 3S 0.00054 0.00014 -0.01600 -0.01388 -0.01086 116 3PX -0.00684 0.01759 0.06942 -0.01266 0.06700 117 3PY 0.00000 0.00211 0.02337 -0.00347 0.02406 118 3PZ -0.00509 0.00931 0.04607 -0.00075 0.03742 119 4XX -0.00013 0.00020 0.00029 0.00023 0.00057 120 4YY -0.00010 0.00011 -0.00035 0.00051 -0.00016 121 4ZZ 0.00004 -0.00016 0.00074 -0.00118 0.00058 122 4XY 0.00000 -0.00028 -0.00042 0.00071 0.00046 123 4XZ -0.00007 0.00010 0.00113 -0.00026 0.00087 124 4YZ -0.00005 -0.00032 0.00001 0.00007 0.00003 125 11 C 1S -0.00147 0.00106 0.00434 -0.00049 0.00468 126 2S 0.00123 -0.00454 -0.01454 0.00143 -0.01529 127 2PX -0.00411 0.01445 0.01847 -0.00663 0.00157 128 2PY 0.00076 -0.00061 -0.00451 0.00325 -0.00046 129 2PZ -0.00341 0.01438 0.02131 -0.00217 0.01565 130 3S 0.00180 -0.00136 0.02216 -0.01124 0.00472 131 3PX -0.00602 0.01485 0.02983 -0.01356 0.01380 132 3PY 0.00355 -0.00374 0.00267 0.00681 0.00870 133 3PZ -0.00326 0.01037 0.00665 -0.00129 0.01234 134 4XX -0.00073 0.00068 -0.00074 -0.00005 -0.00027 135 4YY -0.00019 -0.00014 -0.00203 0.00055 -0.00171 136 4ZZ -0.00079 0.00054 0.00378 -0.00138 0.00330 137 4XY -0.00064 0.00110 0.00483 -0.00092 0.00453 138 4XZ -0.00042 0.00088 0.00371 -0.00057 0.00410 139 4YZ -0.00008 0.00014 0.00083 -0.00005 0.00075 140 12 C 1S -0.00178 0.00088 -0.00337 -0.00036 -0.00708 141 2S 0.00203 -0.01176 0.00216 0.00342 0.00896 142 2PX 0.01014 -0.01513 -0.09617 0.02836 -0.08501 143 2PY -0.00432 0.00319 0.03274 -0.01781 0.02217 144 2PZ 0.00361 -0.00712 -0.05342 0.01149 -0.05578 145 3S 0.00644 -0.00116 -0.00330 0.00311 0.03656 146 3PX -0.00004 -0.00216 -0.06339 0.01664 -0.06053 147 3PY -0.00140 0.00540 0.00957 0.00036 0.02168 148 3PZ 0.00539 -0.00890 -0.04565 0.02344 -0.04285 149 4XX -0.00117 0.00203 0.00413 -0.00260 0.00356 150 4YY 0.00008 -0.00132 -0.00200 0.00199 -0.00090 151 4ZZ -0.00041 0.00005 0.00061 -0.00069 -0.00119 152 4XY 0.00011 -0.00072 -0.00214 -0.00057 -0.00182 153 4XZ -0.00101 0.00281 0.00601 -0.00293 0.00182 154 4YZ 0.00033 -0.00076 -0.00200 -0.00008 -0.00168 155 13 C 1S -0.00252 0.00480 0.00742 -0.00329 0.00118 156 2S 0.00389 -0.00791 -0.02077 0.00692 -0.00213 157 2PX -0.00833 0.01839 0.02875 -0.01258 0.00751 158 2PY -0.00135 0.00288 0.00193 -0.00484 -0.00437 159 2PZ -0.00374 0.00642 0.00451 -0.00859 -0.00898 160 3S 0.01272 -0.02731 -0.02700 0.02355 -0.01479 161 3PX -0.00698 0.01247 0.00066 -0.00632 0.00749 162 3PY -0.00303 0.00508 0.01966 -0.00941 0.00327 163 3PZ -0.00322 0.00394 0.00522 -0.00968 -0.01192 164 4XX -0.00136 0.00219 0.00744 -0.00215 0.00482 165 4YY 0.00003 -0.00022 -0.00284 0.00071 -0.00169 166 4ZZ 0.00050 -0.00107 -0.00457 0.00136 -0.00251 167 4XY 0.00038 -0.00071 -0.00066 0.00040 -0.00003 168 4XZ -0.00042 0.00107 0.00080 -0.00036 -0.00008 169 4YZ 0.00008 -0.00035 0.00036 -0.00022 0.00084 170 14 H 1S -0.00017 -0.00010 0.00824 -0.00090 0.00462 171 2S -0.00101 0.00165 0.02949 -0.00626 0.02402 172 15 H 1S -0.00158 0.00237 -0.00430 0.00874 -0.00434 173 2S -0.00290 0.00462 0.00196 0.01591 0.00488 174 16 H 1S 0.00351 -0.00613 -0.01582 0.01298 -0.00548 175 2S 0.00300 -0.00427 -0.02177 0.01746 -0.01240 176 17 H 1S 0.00527 -0.00989 -0.02034 0.00879 -0.00528 177 2S 0.00154 -0.00350 -0.01467 0.00002 -0.01674 178 18 H 1S -0.00021 0.00178 0.00449 -0.00132 0.00415 179 2S -0.00032 0.00115 0.01194 -0.00115 0.00746 180 19 H 1S 0.00002 -0.00081 0.00139 -0.00105 -0.00024 181 2S -0.00006 -0.00124 -0.00783 -0.00046 -0.00695 182 20 H 1S -0.06712 0.13219 0.07500 -0.16959 -0.18394 183 2S -0.01672 0.03912 0.03836 -0.14226 -0.16121 184 21 H 1S 0.01685 -0.03779 -0.01256 -0.04265 -0.00218 185 2S 0.02111 -0.04292 -0.02474 -0.07154 0.00607 186 22 H 1S -0.00569 0.01143 0.02669 -0.00982 0.01420 187 2S -0.00774 0.01692 0.06151 -0.01884 0.03320 188 23 H 1S -0.00089 0.00093 -0.00030 -0.00055 0.00171 189 2S -0.00225 0.00354 0.01051 -0.00519 0.00986 36 37 38 39 40 36 3S 0.29974 37 3PX 0.06707 0.12476 38 3PY 0.00400 -0.03309 0.05431 39 3PZ 0.00050 0.06147 -0.02262 0.08174 40 4XX -0.00903 -0.00247 -0.00219 0.00351 0.00257 41 4YY -0.00021 -0.00008 0.00157 -0.00049 -0.00066 42 4ZZ -0.00500 0.00044 -0.00161 -0.00234 -0.00051 43 4XY -0.00208 0.00129 -0.00261 0.00470 0.00076 44 4XZ -0.00357 0.00042 0.00122 0.00012 -0.00029 45 4YZ 0.01236 0.00582 -0.00152 -0.00033 -0.00050 46 4 H 1S -0.00403 -0.00737 0.00321 0.00178 -0.00398 47 2S -0.02483 -0.03243 0.01793 -0.02143 -0.00782 48 5 H 1S 0.03114 -0.01291 -0.01181 0.00639 0.00094 49 2S 0.02963 -0.01988 -0.00732 0.00347 0.00365 50 6 O 1S 0.03492 -0.00476 0.01020 0.00952 -0.00322 51 2S -0.08913 0.01374 -0.02120 -0.02437 0.00839 52 2PX 0.03542 -0.03149 -0.01151 0.03241 -0.00943 53 2PY 0.06758 0.02147 0.04808 0.00629 0.01046 54 2PZ -0.08962 0.07250 0.03329 -0.03091 -0.02940 55 3S -0.13465 0.02488 -0.01207 -0.02983 0.00467 56 3PX 0.00259 -0.02168 0.00068 0.00691 -0.00783 57 3PY 0.05256 0.01955 0.02863 0.00931 0.00632 58 3PZ -0.05650 0.03125 0.02424 -0.02963 -0.02040 59 4XX 0.00520 0.00493 -0.00303 0.00340 -0.00032 60 4YY 0.00233 0.00108 0.00265 0.00113 0.00061 61 4ZZ 0.00370 -0.00569 -0.00102 -0.00309 0.00039 62 4XY 0.00425 -0.00179 0.00214 0.00152 -0.00057 63 4XZ -0.00578 0.00025 0.00086 0.00111 0.00006 64 4YZ -0.00522 0.00470 -0.00169 0.00029 -0.00114 65 7 O 1S -0.02204 0.00010 -0.00840 -0.00190 0.00001 66 2S 0.04462 -0.00144 0.01357 0.00722 0.00037 67 2PX -0.03901 -0.06132 -0.00425 -0.00346 -0.00316 68 2PY 0.12851 0.02260 0.07207 -0.02406 0.00009 69 2PZ -0.01854 -0.06055 0.04181 -0.03841 -0.00257 70 3S 0.08731 0.00884 0.03795 -0.00346 -0.00164 71 3PX -0.03137 -0.05163 0.00043 -0.01115 -0.00260 72 3PY 0.08188 0.00998 0.05021 -0.01959 0.00019 73 3PZ -0.02234 -0.05509 0.03131 -0.03403 -0.00153 74 4XX 0.00069 0.00177 -0.00133 0.00260 -0.00003 75 4YY -0.00732 -0.00045 -0.00374 0.00171 0.00023 76 4ZZ -0.00196 -0.00144 -0.00125 -0.00161 0.00020 77 4XY 0.00006 0.00314 -0.00169 0.00009 0.00042 78 4XZ -0.00026 0.00114 0.00043 -0.00069 0.00002 79 4YZ -0.00025 -0.00006 -0.00031 0.00022 -0.00011 80 8 C 1S 0.00590 0.00659 -0.00087 0.00573 -0.00012 81 2S -0.00783 -0.01730 0.00302 -0.00704 0.00019 82 2PX 0.01472 0.01932 0.00355 0.00954 -0.00068 83 2PY 0.00699 0.00217 0.00162 0.00872 -0.00028 84 2PZ -0.01729 -0.01184 0.00358 -0.00538 -0.00014 85 3S -0.02351 -0.04975 0.01821 -0.03324 -0.00132 86 3PX 0.00234 0.00344 0.00167 0.00066 -0.00064 87 3PY 0.00614 -0.00336 0.00512 0.00081 -0.00024 88 3PZ -0.01200 -0.01094 0.00280 -0.00580 -0.00021 89 4XX 0.00063 0.00100 0.00021 0.00097 -0.00006 90 4YY -0.00002 -0.00068 0.00047 -0.00066 0.00003 91 4ZZ -0.00020 0.00017 -0.00081 -0.00019 -0.00002 92 4XY -0.00068 0.00054 0.00060 -0.00011 0.00007 93 4XZ 0.00133 0.00122 -0.00003 0.00086 -0.00001 94 4YZ -0.00091 -0.00033 0.00057 -0.00004 -0.00002 95 9 C 1S -0.00273 0.00469 -0.00258 0.00230 -0.00010 96 2S -0.01788 -0.01286 -0.00143 -0.01589 0.00008 97 2PX 0.00112 0.00854 -0.01043 0.00856 0.00067 98 2PY 0.04082 0.00807 0.01208 0.00736 -0.00035 99 2PZ -0.00820 0.02080 -0.01393 -0.00722 0.00020 100 3S -0.00972 0.00120 -0.00633 -0.00800 0.00043 101 3PX 0.00297 0.01712 -0.01235 0.01410 0.00098 102 3PY 0.00289 -0.00776 0.00361 -0.00454 -0.00086 103 3PZ -0.00039 0.00678 -0.00139 -0.00698 -0.00015 104 4XX 0.00013 0.00034 0.00014 0.00142 -0.00003 105 4YY 0.00170 -0.00053 0.00098 -0.00051 -0.00004 106 4ZZ 0.00004 0.00198 -0.00133 0.00116 0.00004 107 4XY 0.00048 0.00049 0.00017 0.00049 -0.00002 108 4XZ 0.00208 0.00506 -0.00188 0.00352 0.00011 109 4YZ 0.00116 0.00053 0.00013 0.00100 0.00003 110 10 C 1S 0.00322 0.00175 0.00071 0.00132 -0.00011 111 2S -0.01717 -0.00019 -0.00700 -0.00757 0.00030 112 2PX 0.02582 0.07630 -0.03392 0.04359 0.00113 113 2PY 0.00653 0.02019 -0.00773 0.00503 0.00025 114 2PZ 0.04040 0.03050 -0.00100 0.03445 0.00034 115 3S -0.01583 -0.01135 -0.00543 -0.00496 -0.00046 116 3PX 0.02582 0.06201 -0.02752 0.04226 0.00154 117 3PY 0.00757 0.02275 -0.00859 0.01209 0.00065 118 3PZ 0.02019 0.03710 -0.01204 0.02567 0.00092 119 4XX 0.00058 0.00019 -0.00002 0.00056 0.00000 120 4YY 0.00130 -0.00030 0.00056 0.00012 0.00004 121 4ZZ -0.00033 0.00036 -0.00039 0.00040 0.00008 122 4XY -0.00078 -0.00031 -0.00069 -0.00021 0.00016 123 4XZ 0.00070 0.00039 0.00028 0.00058 -0.00003 124 4YZ 0.00103 -0.00091 0.00070 0.00087 0.00005 125 11 C 1S 0.00628 0.00386 -0.00121 0.00700 -0.00017 126 2S 0.00376 -0.01646 0.01052 -0.00538 0.00025 127 2PX 0.02070 0.02051 0.00789 0.00982 -0.00359 128 2PY -0.00930 -0.00477 -0.00273 -0.00211 0.00040 129 2PZ -0.00712 0.03437 -0.01735 -0.00168 -0.00053 130 3S 0.00523 0.01599 0.00056 0.00406 -0.00201 131 3PX 0.02070 0.02878 -0.00179 0.01374 -0.00155 132 3PY -0.00412 0.00352 -0.00221 0.00167 0.00031 133 3PZ 0.01025 0.01175 -0.00330 0.00581 0.00088 134 4XX 0.00014 0.00003 -0.00001 -0.00048 -0.00008 135 4YY -0.00167 -0.00135 -0.00028 -0.00116 0.00002 136 4ZZ 0.00222 0.00275 -0.00112 0.00202 0.00034 137 4XY 0.00139 0.00429 -0.00220 0.00254 0.00016 138 4XZ 0.00138 0.00246 -0.00125 0.00261 0.00009 139 4YZ 0.00157 -0.00007 0.00037 0.00142 -0.00004 140 12 C 1S 0.01628 0.00364 0.00003 0.00155 -0.00145 141 2S -0.00060 -0.00783 0.00569 0.00701 0.00260 142 2PX -0.03821 -0.05825 0.03776 -0.05985 -0.00450 143 2PY 0.03809 0.02308 0.00623 0.01613 0.00217 144 2PZ 0.00097 -0.04995 0.02706 -0.01993 -0.00488 145 3S 0.01382 -0.00398 0.00071 0.01976 0.00638 146 3PX -0.01592 -0.04197 0.02790 -0.03871 -0.00377 147 3PY 0.01740 0.00784 -0.00033 0.01251 0.00275 148 3PZ -0.01385 -0.03717 0.02218 -0.02312 -0.00391 149 4XX 0.00247 0.00354 -0.00196 0.00187 -0.00016 150 4YY -0.00286 -0.00205 -0.00003 -0.00072 0.00001 151 4ZZ 0.00019 0.00070 0.00085 -0.00039 -0.00010 152 4XY -0.00121 -0.00115 0.00007 -0.00128 0.00002 153 4XZ 0.00361 0.00414 -0.00154 0.00210 -0.00029 154 4YZ -0.00034 -0.00204 0.00065 -0.00043 -0.00009 155 13 C 1S 0.00752 0.00620 -0.00413 0.00045 -0.00102 156 2S -0.01863 -0.00786 0.00703 -0.00999 0.00157 157 2PX 0.03653 0.01115 -0.02235 0.01892 -0.00369 158 2PY 0.00837 -0.00189 -0.00382 -0.00287 -0.00007 159 2PZ 0.02678 0.00121 -0.01032 -0.00722 -0.00053 160 3S -0.03284 -0.01694 0.01114 -0.01681 0.00053 161 3PX 0.01725 -0.00040 -0.00820 0.00772 -0.00120 162 3PY 0.01615 0.01070 -0.00503 0.00599 0.00009 163 3PZ 0.01052 0.00266 -0.00539 -0.00719 -0.00164 164 4XX 0.00463 0.00475 -0.00286 0.00364 0.00008 165 4YY -0.00125 -0.00209 0.00033 -0.00131 -0.00006 166 4ZZ -0.00270 -0.00276 0.00257 -0.00178 -0.00011 167 4XY -0.00136 -0.00007 0.00068 -0.00051 0.00012 168 4XZ 0.00062 0.00061 -0.00055 0.00031 -0.00013 169 4YZ -0.00098 0.00028 0.00030 0.00063 0.00010 170 14 H 1S 0.00309 0.00533 0.00560 0.00481 -0.00021 171 2S 0.00911 0.02228 0.00153 0.01616 0.00068 172 15 H 1S 0.01882 -0.00227 0.00882 -0.00334 -0.00027 173 2S 0.02528 0.00329 0.00983 0.00171 0.00021 174 16 H 1S -0.02333 -0.01587 -0.00394 -0.00445 0.00013 175 2S -0.02506 -0.01980 -0.00221 -0.00895 -0.00085 176 17 H 1S -0.03049 -0.00988 0.01593 -0.00562 0.00064 177 2S -0.02129 -0.00874 0.01605 -0.00795 -0.00125 178 18 H 1S -0.00487 0.01027 -0.00725 -0.00467 0.00094 179 2S -0.00908 0.01681 -0.01081 -0.00448 0.00039 180 19 H 1S 0.00819 -0.00087 0.00425 0.00481 0.00001 181 2S 0.01021 -0.00999 0.00992 0.00221 -0.00018 182 20 H 1S 0.13428 0.02269 -0.03641 -0.06119 -0.00934 183 2S 0.04262 -0.00485 -0.02193 -0.05495 -0.00724 184 21 H 1S -0.07012 -0.00642 -0.02494 -0.00021 0.00263 185 2S -0.06766 -0.00799 -0.02648 -0.00149 0.00349 186 22 H 1S 0.02483 0.01504 -0.01742 0.01523 -0.00108 187 2S 0.03965 0.03713 -0.02693 0.03098 -0.00019 188 23 H 1S 0.00694 0.00101 -0.00437 0.00150 0.00022 189 2S 0.00815 0.01119 -0.01101 0.00609 0.00037 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00036 0.00177 43 4XY -0.00008 -0.00055 0.00157 44 4XZ 0.00086 -0.00049 -0.00038 0.00159 45 4YZ 0.00004 0.00000 -0.00056 0.00008 0.00181 46 4 H 1S -0.00003 0.00291 -0.00086 -0.00022 -0.00136 47 2S 0.00012 0.00705 -0.00259 -0.00116 -0.00381 48 5 H 1S 0.00056 -0.00333 0.00174 0.00116 0.00005 49 2S 0.00073 -0.00571 0.00256 0.00167 -0.00088 50 6 O 1S 0.00182 -0.00090 -0.00469 0.00505 0.00413 51 2S -0.00409 0.00235 0.01079 -0.01161 -0.00922 52 2PX -0.00918 0.01398 0.00448 -0.02005 -0.01220 53 2PY -0.01653 0.00639 -0.01262 -0.01476 0.00927 54 2PZ 0.00565 0.02477 -0.01651 0.00340 0.00084 55 3S -0.00025 0.00267 0.01469 -0.00972 -0.01448 56 3PX -0.00558 0.01124 -0.00028 -0.01187 -0.00699 57 3PY -0.01096 0.00436 -0.00711 -0.01042 0.00564 58 3PZ 0.00316 0.01746 -0.01091 0.00064 -0.00083 59 4XX -0.00004 0.00019 0.00022 -0.00006 0.00013 60 4YY -0.00085 0.00032 -0.00094 -0.00074 0.00074 61 4ZZ 0.00003 -0.00048 0.00014 0.00023 0.00017 62 4XY -0.00024 0.00030 0.00006 -0.00079 -0.00053 63 4XZ 0.00022 -0.00002 -0.00024 0.00065 0.00001 64 4YZ 0.00030 0.00107 -0.00033 0.00029 0.00010 65 7 O 1S -0.00112 -0.00027 0.00006 -0.00024 -0.00031 66 2S 0.00166 0.00067 0.00010 0.00049 0.00054 67 2PX 0.00309 0.00288 -0.00582 0.00024 0.00542 68 2PY -0.00537 0.00049 0.00299 -0.00140 -0.00364 69 2PZ -0.00238 0.00310 0.00420 -0.00091 -0.00347 70 3S 0.00285 -0.00036 0.00068 0.00291 0.00097 71 3PX 0.00146 0.00278 -0.00413 0.00006 0.00252 72 3PY -0.00403 0.00066 0.00134 -0.00124 -0.00270 73 3PZ -0.00135 0.00229 0.00166 -0.00035 -0.00313 74 4XX 0.00007 -0.00004 0.00054 -0.00008 0.00008 75 4YY 0.00005 -0.00002 -0.00036 -0.00014 0.00034 76 4ZZ -0.00008 0.00005 -0.00011 0.00004 -0.00041 77 4XY -0.00039 0.00015 0.00033 -0.00011 -0.00019 78 4XZ -0.00029 0.00022 0.00000 -0.00009 0.00008 79 4YZ 0.00036 -0.00031 -0.00040 0.00015 0.00004 80 8 C 1S 0.00005 -0.00043 0.00017 0.00013 0.00020 81 2S 0.00008 0.00076 -0.00072 -0.00013 -0.00039 82 2PX 0.00046 -0.00081 0.00117 0.00000 0.00086 83 2PY -0.00026 -0.00015 -0.00033 0.00030 0.00029 84 2PZ 0.00027 0.00080 0.00008 0.00001 -0.00017 85 3S -0.00051 0.00260 -0.00093 -0.00190 -0.00113 86 3PX 0.00060 -0.00021 0.00002 0.00029 0.00053 87 3PY -0.00012 0.00006 -0.00104 0.00101 -0.00020 88 3PZ -0.00002 0.00076 0.00008 -0.00045 -0.00033 89 4XX 0.00007 -0.00007 0.00035 -0.00009 0.00034 90 4YY -0.00001 0.00001 -0.00013 0.00005 -0.00013 91 4ZZ -0.00004 0.00003 -0.00023 0.00006 -0.00018 92 4XY -0.00001 -0.00004 0.00004 0.00000 -0.00001 93 4XZ 0.00003 -0.00007 0.00002 0.00002 0.00001 94 4YZ 0.00003 0.00001 -0.00005 0.00000 -0.00007 95 9 C 1S 0.00014 -0.00016 -0.00029 0.00012 -0.00042 96 2S -0.00011 0.00093 0.00009 -0.00031 0.00030 97 2PX -0.00040 0.00007 -0.00546 0.00234 -0.00522 98 2PY 0.00008 -0.00083 -0.00217 0.00093 -0.00158 99 2PZ -0.00049 -0.00005 -0.00308 0.00171 -0.00311 100 3S 0.00088 -0.00051 -0.00001 0.00077 0.00202 101 3PX -0.00024 -0.00054 -0.00373 0.00235 -0.00404 102 3PY -0.00030 0.00100 -0.00080 -0.00078 -0.00121 103 3PZ -0.00009 -0.00011 -0.00275 0.00178 -0.00259 104 4XX 0.00002 0.00000 0.00022 -0.00009 0.00017 105 4YY -0.00001 0.00001 -0.00012 0.00006 -0.00007 106 4ZZ -0.00003 -0.00004 0.00002 -0.00003 -0.00005 107 4XY 0.00003 -0.00007 0.00009 0.00008 0.00009 108 4XZ 0.00004 -0.00023 0.00026 -0.00006 0.00011 109 4YZ 0.00003 -0.00008 0.00010 -0.00001 0.00008 110 10 C 1S -0.00013 -0.00033 0.00019 -0.00001 0.00005 111 2S 0.00012 0.00043 -0.00064 0.00032 -0.00062 112 2PX 0.00060 -0.00323 0.00062 -0.00079 -0.00010 113 2PY -0.00051 -0.00056 0.00022 0.00004 0.00000 114 2PZ 0.00067 -0.00211 0.00096 -0.00078 0.00077 115 3S 0.00001 0.00080 0.00111 -0.00195 0.00064 116 3PX 0.00039 -0.00298 0.00146 -0.00054 0.00051 117 3PY -0.00041 -0.00042 -0.00024 0.00065 -0.00063 118 3PZ 0.00063 -0.00198 0.00013 0.00062 0.00050 119 4XX 0.00001 -0.00004 -0.00005 0.00002 -0.00004 120 4YY 0.00000 -0.00003 -0.00008 0.00006 -0.00008 121 4ZZ 0.00000 -0.00006 0.00023 -0.00007 0.00020 122 4XY -0.00008 0.00002 -0.00031 0.00031 -0.00030 123 4XZ 0.00003 -0.00005 0.00019 -0.00005 0.00021 124 4YZ -0.00004 0.00001 -0.00002 0.00011 -0.00004 125 11 C 1S -0.00029 -0.00095 0.00007 -0.00034 -0.00007 126 2S -0.00008 0.00042 0.00026 0.00041 0.00025 127 2PX 0.00185 -0.00117 0.00514 -0.00639 0.00503 128 2PY 0.00028 0.00018 -0.00109 0.00051 -0.00085 129 2PZ 0.00138 -0.00155 0.00182 -0.00302 0.00227 130 3S -0.00025 0.00264 -0.00148 -0.00013 0.00005 131 3PX 0.00116 -0.00164 0.00405 -0.00435 0.00456 132 3PY -0.00011 0.00033 -0.00142 0.00108 -0.00177 133 3PZ 0.00057 -0.00229 0.00286 -0.00204 0.00225 134 4XX 0.00000 0.00003 0.00001 -0.00014 0.00004 135 4YY 0.00008 -0.00005 -0.00003 -0.00004 0.00001 136 4ZZ -0.00010 -0.00020 0.00001 0.00024 0.00005 137 4XY -0.00001 -0.00016 -0.00002 0.00010 -0.00005 138 4XZ -0.00003 -0.00007 -0.00001 0.00012 -0.00003 139 4YZ 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 140 12 C 1S -0.00025 -0.00002 0.00060 -0.00108 0.00072 141 2S -0.00060 -0.00077 -0.00158 0.00262 -0.00176 142 2PX 0.00146 0.00198 0.00189 -0.00601 0.00142 143 2PY -0.00225 -0.00006 0.00082 0.00199 0.00062 144 2PZ 0.00099 0.00252 0.00154 -0.00294 0.00120 145 3S -0.00161 -0.00388 0.00039 0.00235 -0.00168 146 3PX 0.00109 0.00145 0.00156 -0.00458 0.00232 147 3PY -0.00074 -0.00224 0.00189 0.00115 0.00026 148 3PZ 0.00119 0.00186 0.00098 -0.00211 -0.00021 149 4XX -0.00007 0.00014 0.00005 -0.00007 0.00008 150 4YY 0.00015 -0.00003 -0.00011 0.00007 -0.00014 151 4ZZ 0.00002 0.00004 0.00014 -0.00016 0.00021 152 4XY 0.00001 0.00003 -0.00001 -0.00011 -0.00003 153 4XZ 0.00009 -0.00001 0.00024 -0.00027 0.00044 154 4YZ 0.00000 0.00010 -0.00002 -0.00001 -0.00005 155 13 C 1S 0.00005 -0.00016 0.00019 0.00002 0.00076 156 2S -0.00062 -0.00010 -0.00037 -0.00007 -0.00131 157 2PX 0.00094 0.00063 0.00065 -0.00012 0.00182 158 2PY 0.00025 0.00044 -0.00021 0.00013 -0.00009 159 2PZ -0.00026 0.00031 -0.00053 0.00085 0.00048 160 3S 0.00010 0.00097 -0.00252 0.00241 -0.00406 161 3PX -0.00021 0.00054 0.00016 -0.00067 0.00018 162 3PY 0.00016 -0.00021 -0.00030 0.00049 0.00080 163 3PZ -0.00010 0.00151 -0.00096 -0.00008 0.00020 164 4XX -0.00005 -0.00011 -0.00002 0.00026 0.00012 165 4YY 0.00005 0.00008 -0.00005 -0.00009 -0.00007 166 4ZZ 0.00000 0.00012 0.00006 -0.00026 -0.00005 167 4XY -0.00001 -0.00004 -0.00003 0.00001 -0.00007 168 4XZ 0.00004 0.00001 0.00005 -0.00010 0.00011 169 4YZ -0.00003 -0.00002 0.00003 0.00002 -0.00001 170 14 H 1S 0.00033 -0.00032 0.00128 -0.00034 0.00108 171 2S 0.00028 -0.00144 0.00305 -0.00062 0.00220 172 15 H 1S 0.00011 -0.00015 -0.00109 0.00042 -0.00054 173 2S 0.00003 -0.00073 -0.00139 0.00109 -0.00106 174 16 H 1S 0.00115 -0.00051 -0.00130 0.00029 -0.00132 175 2S 0.00170 -0.00047 -0.00010 -0.00036 -0.00092 176 17 H 1S -0.00016 0.00013 0.00028 -0.00112 -0.00061 177 2S 0.00008 0.00120 0.00041 -0.00224 0.00075 178 18 H 1S -0.00008 -0.00042 -0.00001 0.00034 0.00014 179 2S -0.00004 0.00006 -0.00063 0.00061 -0.00044 180 19 H 1S 0.00001 -0.00010 0.00040 -0.00019 0.00037 181 2S -0.00014 0.00003 0.00092 -0.00060 0.00057 182 20 H 1S -0.00166 0.00675 -0.00634 -0.00355 0.01346 183 2S -0.00147 0.00844 -0.00604 -0.00266 0.01024 184 21 H 1S 0.00051 0.00228 0.00243 -0.00114 -0.00701 185 2S -0.00296 0.00487 0.00041 -0.00216 -0.00665 186 22 H 1S 0.00009 -0.00012 0.00011 0.00077 0.00087 187 2S 0.00024 -0.00138 0.00081 0.00156 0.00221 188 23 H 1S -0.00038 -0.00001 -0.00092 0.00021 -0.00054 189 2S -0.00044 -0.00021 -0.00096 0.00034 -0.00087 46 47 48 49 50 46 4 H 1S 0.22402 47 2S 0.19017 0.21160 48 5 H 1S -0.04283 -0.08777 0.22383 49 2S -0.07922 -0.11037 0.16992 0.15540 50 6 O 1S 0.00800 0.00099 0.01124 0.00726 2.07561 51 2S -0.02060 -0.00589 -0.02518 -0.01492 -0.17780 52 2PX 0.06402 0.12382 -0.00179 -0.02317 0.00635 53 2PY -0.01287 -0.03427 -0.01430 -0.03433 0.03934 54 2PZ 0.05219 0.13135 -0.06393 -0.11718 -0.01475 55 3S -0.03250 0.00357 -0.05215 -0.03217 -0.24635 56 3PX 0.05655 0.09829 -0.01058 -0.03130 0.00454 57 3PY -0.00786 -0.02123 -0.00657 -0.02008 0.02576 58 3PZ 0.04858 0.10801 -0.05251 -0.08468 -0.01068 59 4XX 0.00535 0.00405 0.00088 -0.00048 -0.01619 60 4YY -0.00056 -0.00324 0.00015 -0.00212 -0.01262 61 4ZZ -0.00300 -0.00390 0.00489 0.00625 -0.01277 62 4XY -0.00115 0.00318 -0.00129 -0.00065 0.00166 63 4XZ 0.00171 0.00188 -0.00491 -0.00411 0.00340 64 4YZ -0.00049 0.00198 0.00201 -0.00132 -0.00109 65 7 O 1S 0.00800 0.00099 0.01124 0.00726 0.00077 66 2S -0.02060 -0.00588 -0.02518 -0.01492 -0.00160 67 2PX 0.06402 0.12382 -0.00179 -0.02316 0.00911 68 2PY 0.01287 0.03427 0.01430 0.03434 -0.01112 69 2PZ 0.05218 0.13133 -0.06392 -0.11716 -0.00308 70 3S -0.03249 0.00359 -0.05216 -0.03218 -0.01101 71 3PX 0.05655 0.09829 -0.01057 -0.03130 0.01177 72 3PY 0.00786 0.02123 0.00658 0.02009 -0.00498 73 3PZ 0.04857 0.10798 -0.05249 -0.08466 -0.00395 74 4XX 0.00535 0.00405 0.00088 -0.00048 0.00000 75 4YY -0.00056 -0.00325 0.00015 -0.00212 0.00031 76 4ZZ -0.00300 -0.00390 0.00490 0.00625 -0.00004 77 4XY 0.00115 -0.00318 0.00129 0.00065 -0.00099 78 4XZ 0.00171 0.00188 -0.00491 -0.00411 -0.00039 79 4YZ 0.00049 -0.00198 -0.00201 0.00131 0.00056 80 8 C 1S -0.00114 -0.00344 0.00010 -0.00052 0.00015 81 2S 0.00218 0.00716 0.00011 0.00168 0.00042 82 2PX -0.00312 -0.01062 0.00003 -0.00246 -0.00038 83 2PY -0.00017 0.00033 0.00019 0.00261 0.00041 84 2PZ 0.00208 0.00672 -0.00255 -0.00161 -0.00059 85 3S 0.01394 0.03203 -0.00591 -0.00468 -0.00489 86 3PX -0.00034 -0.00213 0.00051 -0.00073 0.00124 87 3PY 0.00267 0.00669 -0.00053 0.00162 0.00170 88 3PZ 0.00684 0.01308 -0.00587 -0.00808 -0.00039 89 4XX -0.00083 -0.00196 0.00010 0.00038 -0.00012 90 4YY 0.00030 0.00080 -0.00005 -0.00008 0.00003 91 4ZZ 0.00070 0.00139 -0.00018 -0.00057 0.00011 92 4XY 0.00000 -0.00004 -0.00003 -0.00004 -0.00017 93 4XZ -0.00014 -0.00051 0.00000 -0.00012 0.00006 94 4YZ 0.00026 0.00047 -0.00018 -0.00030 -0.00003 95 9 C 1S 0.00153 0.00193 -0.00090 -0.00194 0.00002 96 2S -0.00249 -0.00161 0.00132 0.00386 -0.00146 97 2PX 0.01279 0.02779 -0.00530 -0.01243 0.00291 98 2PY 0.00197 0.00339 -0.00104 -0.00333 0.00134 99 2PZ 0.00485 0.00984 -0.00239 -0.00848 0.00101 100 3S -0.01619 -0.02884 0.01208 0.02081 0.00457 101 3PX 0.00530 0.01288 -0.00158 -0.00649 0.00208 102 3PY 0.01054 0.01948 -0.00876 -0.01472 -0.00260 103 3PZ 0.00919 0.01836 -0.00401 -0.00774 0.00092 104 4XX 0.00061 0.00067 -0.00031 -0.00056 -0.00012 105 4YY -0.00012 0.00015 -0.00002 -0.00005 -0.00012 106 4ZZ -0.00010 -0.00040 0.00003 -0.00026 -0.00010 107 4XY -0.00014 -0.00043 -0.00004 0.00022 0.00009 108 4XZ -0.00018 -0.00174 0.00001 -0.00094 0.00001 109 4YZ -0.00016 -0.00049 0.00002 0.00021 0.00003 110 10 C 1S -0.00043 -0.00064 0.00050 0.00031 0.00017 111 2S -0.00224 -0.00291 0.00107 0.00288 -0.00032 112 2PX -0.00287 -0.02266 0.00435 -0.01398 0.00064 113 2PY -0.00129 -0.00476 0.00073 0.00266 -0.00007 114 2PZ -0.00121 -0.01121 0.00111 -0.00045 0.00055 115 3S 0.00698 0.01047 -0.00790 -0.01358 -0.00149 116 3PX -0.00700 -0.02740 0.00600 -0.00451 0.00036 117 3PY -0.00194 -0.00600 0.00033 0.00105 -0.00011 118 3PZ -0.00765 -0.02104 0.00598 0.00646 0.00205 119 4XX 0.00009 0.00027 0.00017 0.00001 0.00009 120 4YY -0.00041 -0.00060 0.00029 0.00042 0.00005 121 4ZZ -0.00097 -0.00196 0.00050 0.00117 -0.00009 122 4XY 0.00025 0.00113 -0.00017 0.00023 0.00039 123 4XZ -0.00031 -0.00089 0.00018 0.00015 0.00001 124 4YZ -0.00007 0.00010 0.00001 0.00039 0.00016 125 11 C 1S -0.00043 -0.00064 0.00050 0.00031 -0.00016 126 2S -0.00223 -0.00291 0.00107 0.00288 0.00196 127 2PX -0.00287 -0.02266 0.00435 -0.01399 -0.00628 128 2PY 0.00129 0.00476 -0.00073 -0.00265 -0.00032 129 2PZ -0.00121 -0.01121 0.00111 -0.00045 -0.00258 130 3S 0.00698 0.01046 -0.00790 -0.01358 0.00144 131 3PX -0.00700 -0.02740 0.00600 -0.00452 -0.00170 132 3PY 0.00194 0.00600 -0.00032 -0.00104 -0.00117 133 3PZ -0.00764 -0.02104 0.00598 0.00645 -0.00120 134 4XX 0.00009 0.00026 0.00017 0.00001 0.00003 135 4YY -0.00041 -0.00060 0.00029 0.00042 0.00028 136 4ZZ -0.00097 -0.00196 0.00050 0.00117 0.00067 137 4XY -0.00025 -0.00113 0.00017 -0.00023 0.00020 138 4XZ -0.00031 -0.00089 0.00018 0.00015 0.00018 139 4YZ 0.00007 -0.00011 -0.00001 -0.00039 0.00005 140 12 C 1S 0.00153 0.00193 -0.00090 -0.00194 -0.00086 141 2S -0.00249 -0.00161 0.00132 0.00386 0.00337 142 2PX 0.01279 0.02778 -0.00530 -0.01244 -0.01007 143 2PY -0.00197 -0.00339 0.00104 0.00333 0.00120 144 2PZ 0.00486 0.00984 -0.00239 -0.00849 -0.00238 145 3S -0.01619 -0.02883 0.01208 0.02082 0.00144 146 3PX 0.00529 0.01287 -0.00157 -0.00649 -0.00263 147 3PY -0.01053 -0.01947 0.00875 0.01472 -0.00207 148 3PZ 0.00920 0.01837 -0.00401 -0.00776 -0.00641 149 4XX 0.00061 0.00067 -0.00031 -0.00056 0.00006 150 4YY -0.00012 0.00015 -0.00002 -0.00005 0.00031 151 4ZZ -0.00010 -0.00040 0.00003 -0.00026 0.00003 152 4XY 0.00014 0.00043 0.00004 -0.00022 -0.00009 153 4XZ -0.00018 -0.00174 0.00001 -0.00094 -0.00002 154 4YZ 0.00016 0.00049 -0.00002 -0.00021 -0.00011 155 13 C 1S -0.00114 -0.00344 0.00010 -0.00052 0.00044 156 2S 0.00218 0.00716 0.00011 0.00169 -0.00157 157 2PX -0.00312 -0.01061 0.00003 -0.00246 0.00371 158 2PY 0.00017 -0.00032 -0.00020 -0.00261 0.00109 159 2PZ 0.00208 0.00672 -0.00255 -0.00161 0.00111 160 3S 0.01394 0.03204 -0.00592 -0.00468 -0.00155 161 3PX -0.00034 -0.00213 0.00051 -0.00073 0.00042 162 3PY -0.00267 -0.00668 0.00053 -0.00162 0.00367 163 3PZ 0.00684 0.01308 -0.00587 -0.00808 -0.00071 164 4XX -0.00083 -0.00196 0.00010 0.00038 0.00051 165 4YY 0.00030 0.00080 -0.00005 -0.00008 -0.00008 166 4ZZ 0.00070 0.00139 -0.00018 -0.00057 -0.00048 167 4XY 0.00000 0.00004 0.00003 0.00004 -0.00014 168 4XZ -0.00014 -0.00051 0.00000 -0.00012 0.00004 169 4YZ -0.00026 -0.00047 0.00018 0.00030 0.00009 170 14 H 1S -0.00321 -0.00781 0.00041 0.00111 -0.00085 171 2S -0.01107 -0.02543 0.00364 0.00546 -0.00168 172 15 H 1S -0.00109 -0.00068 0.00047 0.00052 0.00034 173 2S -0.00100 -0.00061 0.00155 0.00166 0.00124 174 16 H 1S -0.00109 -0.00069 0.00047 0.00052 0.00125 175 2S -0.00100 -0.00061 0.00154 0.00166 -0.00309 176 17 H 1S 0.00165 0.00327 0.00038 0.00004 -0.00258 177 2S 0.00413 0.00566 -0.00304 -0.00684 -0.00236 178 18 H 1S -0.00125 -0.00258 0.00014 0.00522 0.00130 179 2S 0.00030 0.00182 0.00040 0.00335 -0.00056 180 19 H 1S -0.00126 -0.00258 0.00014 0.00522 -0.00024 181 2S 0.00030 0.00182 0.00039 0.00335 -0.00051 182 20 H 1S 0.00316 0.00886 -0.00859 -0.01971 0.01282 183 2S 0.01188 0.02654 -0.02133 -0.03375 0.01379 184 21 H 1S 0.00316 0.00887 -0.00859 -0.01971 -0.00279 185 2S 0.01188 0.02655 -0.02133 -0.03374 -0.00197 186 22 H 1S -0.00321 -0.00781 0.00041 0.00112 0.00282 187 2S -0.01107 -0.02542 0.00364 0.00546 0.00487 188 23 H 1S 0.00165 0.00327 0.00038 0.00004 0.00093 189 2S 0.00413 0.00566 -0.00304 -0.00684 0.00142 51 52 53 54 55 51 2S 0.50274 52 2PX -0.01601 0.61885 53 2PY -0.07419 0.05188 0.66751 54 2PZ 0.02199 0.12916 -0.00014 0.74394 55 3S 0.59440 -0.01665 -0.21221 0.11221 0.76071 56 3PX -0.01073 0.37202 0.06154 0.14981 -0.01067 57 3PY -0.04951 0.05989 0.42595 -0.00044 -0.13516 58 3PZ 0.01636 0.13504 -0.00833 0.49391 0.07659 59 4XX -0.00079 0.00623 -0.00495 0.00255 -0.00067 60 4YY -0.00842 0.00036 0.04101 0.00096 -0.01783 61 4ZZ -0.00781 -0.00492 -0.00627 -0.01862 -0.01081 62 4XY -0.00377 0.02714 0.00460 0.00501 -0.00352 63 4XZ -0.00726 -0.00844 -0.00122 0.00375 -0.00700 64 4YZ 0.00217 0.00342 -0.00833 0.02953 0.00677 65 7 O 1S -0.00160 0.00911 0.01112 -0.00308 -0.01101 66 2S 0.00452 -0.01813 -0.02883 0.00327 0.02307 67 2PX -0.01813 0.00975 -0.00655 0.01638 -0.07524 68 2PY 0.02882 0.00657 0.13503 0.00430 0.06166 69 2PZ 0.00327 0.01638 -0.00430 -0.01313 0.01876 70 3S 0.02307 -0.07521 -0.06166 0.01880 0.06979 71 3PX -0.02563 0.02104 -0.00493 0.01562 -0.06317 72 3PY 0.01321 0.01231 0.10395 0.00629 0.03228 73 3PZ 0.00690 0.01003 -0.00412 -0.01053 0.01395 74 4XX 0.00009 0.00255 -0.00359 -0.00262 0.00030 75 4YY -0.00108 -0.00115 0.00255 -0.00063 -0.00505 76 4ZZ 0.00051 0.00203 -0.00079 -0.00134 0.00033 77 4XY 0.00234 -0.00159 0.00245 -0.00156 0.00364 78 4XZ 0.00093 0.00036 0.00260 0.00269 0.00163 79 4YZ -0.00137 -0.00055 -0.00314 0.00084 -0.00165 80 8 C 1S -0.00021 -0.00393 -0.00083 -0.00361 -0.00062 81 2S -0.00070 0.00729 -0.00074 0.00759 -0.00499 82 2PX 0.00066 -0.00858 -0.00008 -0.00807 0.00698 83 2PY -0.00025 -0.00458 -0.00242 -0.00167 -0.00506 84 2PZ 0.00108 0.00520 0.00214 0.00526 0.00338 85 3S 0.01225 0.03589 0.01185 0.03073 0.01358 86 3PX -0.00373 -0.00294 -0.00707 0.00085 -0.00142 87 3PY -0.00436 -0.00522 -0.00814 0.00401 -0.00753 88 3PZ 0.00091 0.00687 0.00425 0.00183 0.00146 89 4XX 0.00034 -0.00105 0.00003 -0.00118 0.00070 90 4YY -0.00012 0.00047 -0.00019 0.00025 -0.00016 91 4ZZ -0.00034 0.00047 -0.00049 0.00073 -0.00058 92 4XY 0.00034 0.00025 0.00005 -0.00016 0.00126 93 4XZ -0.00013 -0.00064 -0.00020 -0.00038 -0.00016 94 4YZ -0.00002 0.00013 -0.00009 0.00034 0.00041 95 9 C 1S -0.00038 -0.00122 -0.00050 -0.00102 0.00101 96 2S 0.00284 0.00717 0.00170 0.00620 0.00704 97 2PX -0.00861 -0.00222 -0.00769 0.00801 -0.01493 98 2PY -0.00305 -0.00519 -0.00657 0.00389 -0.00945 99 2PZ -0.00526 -0.00201 -0.00397 0.00418 0.00559 100 3S -0.01156 -0.01280 -0.00838 -0.00220 -0.00783 101 3PX -0.00614 -0.00674 -0.00806 -0.00039 -0.01131 102 3PY 0.00614 0.01517 -0.00077 0.01151 0.00439 103 3PZ -0.00469 -0.00523 -0.00886 0.00887 0.00200 104 4XX 0.00034 0.00028 0.00028 -0.00064 -0.00003 105 4YY 0.00021 0.00017 -0.00052 0.00104 0.00004 106 4ZZ 0.00019 -0.00013 0.00023 -0.00053 0.00037 107 4XY -0.00022 -0.00113 -0.00053 -0.00061 -0.00019 108 4XZ 0.00001 -0.00181 0.00036 -0.00291 0.00034 109 4YZ 0.00002 -0.00051 -0.00004 -0.00067 -0.00034 110 10 C 1S 0.00030 -0.00062 0.00034 -0.00117 -0.00277 111 2S -0.00040 -0.00050 -0.00148 0.00070 0.00563 112 2PX -0.00314 -0.02007 0.00166 -0.02972 0.00736 113 2PY -0.00067 -0.00058 0.00222 -0.00332 0.00386 114 2PZ -0.00035 -0.01188 -0.00109 -0.01573 -0.00663 115 3S 0.00639 0.00853 0.00833 -0.01136 0.00585 116 3PX -0.00156 -0.02170 0.00125 -0.03543 0.00151 117 3PY -0.00105 -0.00218 0.00103 0.00041 0.00014 118 3PZ -0.00568 -0.01802 -0.00502 -0.01214 -0.00464 119 4XX -0.00030 0.00010 -0.00007 -0.00015 -0.00071 120 4YY -0.00012 -0.00069 -0.00036 -0.00069 -0.00057 121 4ZZ 0.00025 -0.00045 0.00042 -0.00152 0.00027 122 4XY -0.00091 -0.00128 -0.00035 -0.00076 -0.00184 123 4XZ 0.00006 -0.00034 0.00013 -0.00058 0.00001 124 4YZ -0.00020 -0.00087 -0.00017 -0.00064 -0.00139 125 11 C 1S 0.00099 0.00076 0.00049 -0.00063 -0.00252 126 2S -0.00335 -0.01199 -0.00002 -0.01548 -0.00866 127 2PX 0.01491 0.02456 0.00758 0.01403 0.03776 128 2PY 0.00049 0.00146 -0.00365 0.00533 0.00002 129 2PZ 0.00319 0.00915 0.00455 -0.00171 0.02600 130 3S -0.00727 0.02295 0.00493 0.05106 -0.00295 131 3PX 0.00502 0.00606 0.01113 -0.00746 0.01933 132 3PY 0.00105 0.00430 -0.00433 0.01534 0.00177 133 3PZ 0.00429 -0.01173 0.00844 -0.03939 0.00850 134 4XX 0.00029 0.00188 0.00082 0.00109 0.00055 135 4YY -0.00039 -0.00082 0.00040 -0.00148 -0.00028 136 4ZZ -0.00127 -0.00346 0.00044 -0.00451 -0.00241 137 4XY -0.00052 -0.00193 -0.00018 -0.00238 -0.00047 138 4XZ -0.00032 -0.00084 0.00034 -0.00090 -0.00121 139 4YZ 0.00006 -0.00022 -0.00009 0.00001 -0.00080 140 12 C 1S 0.00268 0.00889 -0.00037 0.00866 0.00061 141 2S -0.00668 -0.01756 -0.00094 -0.01316 -0.01746 142 2PX 0.02196 0.06626 0.00087 0.06208 0.05591 143 2PY -0.00203 -0.01290 -0.00425 -0.01558 -0.00874 144 2PZ 0.00741 0.02470 0.00147 0.02919 0.00522 145 3S 0.00390 -0.04865 0.02106 -0.09211 -0.02043 146 3PX 0.00683 0.04549 0.01180 0.03823 0.02386 147 3PY 0.00694 -0.02804 -0.00722 -0.05302 0.00111 148 3PZ 0.01294 0.03113 -0.01288 0.04297 0.02507 149 4XX -0.00008 0.00328 -0.00016 0.00250 -0.00018 150 4YY -0.00072 -0.00077 0.00000 0.00015 -0.00078 151 4ZZ -0.00014 0.00034 0.00011 0.00078 0.00104 152 4XY 0.00028 0.00102 -0.00006 0.00019 0.00071 153 4XZ 0.00003 0.00068 0.00042 0.00164 0.00046 154 4YZ 0.00026 0.00025 -0.00032 0.00033 -0.00033 155 13 C 1S -0.00137 -0.00296 0.00165 0.00004 -0.00054 156 2S 0.00300 0.01007 0.00188 -0.00152 0.01055 157 2PX -0.00679 -0.01532 0.00018 -0.00340 -0.02855 158 2PY -0.00234 -0.00092 0.00206 0.00211 -0.00687 159 2PZ -0.00124 -0.00048 -0.00204 0.00841 -0.01184 160 3S -0.00300 0.01342 -0.03548 0.03275 0.01107 161 3PX 0.00192 0.00447 0.01303 -0.00615 -0.01173 162 3PY -0.00817 -0.01165 0.00112 -0.00408 -0.01352 163 3PZ 0.00098 0.01572 -0.00288 0.03342 -0.00006 164 4XX -0.00101 -0.00386 0.00036 -0.00241 -0.00312 165 4YY 0.00029 0.00161 0.00047 0.00108 0.00022 166 4ZZ 0.00113 0.00363 0.00057 0.00235 0.00269 167 4XY 0.00024 0.00018 0.00002 -0.00008 0.00112 168 4XZ 0.00002 -0.00019 0.00045 -0.00013 -0.00008 169 4YZ -0.00023 -0.00050 0.00027 -0.00117 -0.00005 170 14 H 1S 0.00221 -0.00346 0.00090 -0.00468 0.00627 171 2S 0.00459 -0.01451 0.00447 -0.02097 0.01141 172 15 H 1S -0.00088 -0.00065 -0.00349 0.00569 -0.00296 173 2S -0.00302 -0.00815 -0.00104 -0.00003 -0.00582 174 16 H 1S -0.00261 -0.00526 0.00239 -0.00185 -0.00518 175 2S 0.00678 -0.00002 -0.01305 0.00161 0.01142 176 17 H 1S 0.00478 0.01275 0.00189 0.00314 0.01925 177 2S 0.00442 0.02354 0.00793 0.02458 0.01853 178 18 H 1S -0.00406 -0.00786 0.00129 -0.01334 0.00048 179 2S -0.00094 0.00138 -0.00568 0.00826 0.00858 180 19 H 1S 0.00104 -0.00036 -0.00028 -0.00078 -0.00178 181 2S 0.00232 0.00182 0.00247 -0.00435 -0.00258 182 20 H 1S -0.02690 -0.01030 0.02052 0.05199 -0.06287 183 2S -0.02819 -0.00389 0.02784 0.09372 -0.05494 184 21 H 1S 0.00879 0.02792 0.02037 -0.00864 0.01001 185 2S 0.00720 0.05716 0.04582 0.00701 -0.00121 186 22 H 1S -0.00546 -0.01672 -0.00082 -0.00971 -0.02004 187 2S -0.01002 -0.04160 -0.00280 -0.02836 -0.02790 188 23 H 1S -0.00183 0.00018 -0.00170 0.00091 -0.00731 189 2S -0.00310 -0.00321 -0.00049 -0.00475 -0.00847 56 57 58 59 60 56 3PX 0.23548 57 3PY 0.05357 0.27450 58 3PZ 0.12921 -0.00428 0.33568 59 4XX 0.00334 -0.00251 0.00185 0.00074 60 4YY 0.00225 0.02579 -0.00021 -0.00028 0.00293 61 4ZZ -0.00471 -0.00415 -0.01189 0.00002 -0.00029 62 4XY 0.01606 0.00407 0.00536 0.00009 0.00013 63 4XZ -0.00439 -0.00133 0.00178 -0.00011 0.00005 64 4YZ 0.00422 -0.00517 0.01899 0.00027 -0.00043 65 7 O 1S 0.01177 0.00499 -0.00395 0.00000 0.00031 66 2S -0.02563 -0.01322 0.00690 0.00009 -0.00108 67 2PX 0.02104 -0.01229 0.01003 0.00255 -0.00115 68 2PY 0.00495 0.10395 0.00412 0.00359 -0.00255 69 2PZ 0.01561 -0.00630 -0.01053 -0.00261 -0.00063 70 3S -0.06315 -0.03229 0.01399 0.00030 -0.00505 71 3PX 0.02455 -0.00922 0.01265 0.00108 -0.00019 72 3PY 0.00924 0.07744 0.00650 0.00177 -0.00042 73 3PZ 0.01264 -0.00651 -0.00575 -0.00182 -0.00090 74 4XX 0.00108 -0.00177 -0.00182 0.00036 -0.00033 75 4YY -0.00019 0.00042 -0.00090 -0.00033 0.00088 76 4ZZ 0.00127 -0.00037 -0.00047 0.00001 -0.00023 77 4XY -0.00128 0.00200 -0.00105 0.00004 0.00016 78 4XZ 0.00074 0.00161 0.00200 -0.00003 0.00012 79 4YZ -0.00027 -0.00232 0.00130 -0.00004 -0.00005 80 8 C 1S -0.00366 -0.00033 -0.00369 0.00027 0.00008 81 2S 0.00588 -0.00159 0.00831 -0.00037 0.00010 82 2PX -0.00780 0.00074 -0.00906 0.00026 -0.00004 83 2PY -0.00547 -0.00191 -0.00125 0.00051 0.00005 84 2PZ 0.00518 0.00124 0.00448 -0.00048 -0.00014 85 3S 0.02872 0.00689 0.03047 -0.00159 0.00021 86 3PX -0.00211 -0.00479 -0.00030 -0.00004 -0.00025 87 3PY -0.00357 -0.00663 0.00307 0.00025 -0.00046 88 3PZ 0.00617 0.00280 0.00229 -0.00035 0.00005 89 4XX -0.00108 0.00013 -0.00099 0.00000 0.00003 90 4YY 0.00051 -0.00027 0.00025 -0.00003 -0.00003 91 4ZZ 0.00048 -0.00030 0.00052 0.00005 -0.00003 92 4XY 0.00023 0.00013 -0.00030 -0.00004 -0.00002 93 4XZ -0.00058 -0.00013 -0.00046 0.00004 0.00001 94 4YZ 0.00025 -0.00005 0.00017 -0.00003 -0.00003 95 9 C 1S -0.00035 -0.00003 -0.00184 0.00036 -0.00018 96 2S 0.00719 0.00141 0.00706 -0.00081 -0.00013 97 2PX 0.00158 -0.00585 0.00302 0.00128 -0.00076 98 2PY -0.00442 -0.00675 0.00182 0.00060 0.00003 99 2PZ 0.00313 -0.00125 -0.00072 0.00032 -0.00104 100 3S -0.00781 -0.00524 -0.00101 -0.00078 -0.00018 101 3PX -0.00336 -0.00639 -0.00407 0.00132 -0.00066 102 3PY 0.01144 -0.00117 0.00956 0.00004 0.00002 103 3PZ 0.00045 -0.00585 0.00421 0.00027 -0.00119 104 4XX -0.00008 0.00023 -0.00059 0.00006 0.00002 105 4YY 0.00017 -0.00054 0.00085 -0.00001 -0.00001 106 4ZZ -0.00021 0.00038 -0.00068 0.00007 0.00001 107 4XY -0.00088 -0.00043 -0.00053 0.00002 -0.00003 108 4XZ -0.00170 0.00067 -0.00291 0.00018 0.00004 109 4YZ -0.00055 -0.00006 -0.00055 0.00003 0.00002 110 10 C 1S -0.00096 -0.00088 -0.00122 0.00038 0.00014 111 2S 0.00146 0.00020 0.00051 -0.00036 -0.00032 112 2PX -0.01782 0.00989 -0.03369 0.00242 0.00037 113 2PY -0.00061 0.00307 -0.00486 0.00028 -0.00024 114 2PZ -0.01388 0.00114 -0.01599 0.00143 0.00065 115 3S 0.00558 0.00721 -0.00621 -0.00044 0.00061 116 3PX -0.02051 0.00685 -0.03490 0.00213 0.00047 117 3PY -0.00227 0.00143 -0.00288 0.00082 -0.00010 118 3PZ -0.01528 -0.00110 -0.01448 0.00124 0.00001 119 4XX 0.00000 -0.00011 -0.00016 0.00003 0.00001 120 4YY -0.00055 -0.00039 -0.00043 0.00000 0.00000 121 4ZZ -0.00055 0.00036 -0.00104 -0.00003 0.00003 122 4XY -0.00063 -0.00066 -0.00052 0.00005 -0.00008 123 4XZ -0.00044 0.00009 -0.00047 0.00001 0.00003 124 4YZ -0.00081 -0.00040 -0.00035 0.00004 0.00002 125 11 C 1S -0.00044 -0.00029 -0.00024 0.00010 -0.00004 126 2S -0.00849 -0.00157 -0.00918 -0.00042 0.00018 127 2PX 0.01224 0.01627 0.00683 -0.00075 0.00183 128 2PY 0.00192 -0.00301 0.00427 0.00008 -0.00015 129 2PZ 0.00781 0.01028 -0.00549 -0.00040 -0.00016 130 3S 0.01867 0.00436 0.03327 0.00091 0.00035 131 3PX -0.00008 0.01578 -0.00945 -0.00020 0.00150 132 3PY 0.00417 -0.00375 0.01007 0.00041 -0.00035 133 3PZ -0.01153 0.00896 -0.02902 -0.00044 0.00067 134 4XX 0.00131 0.00067 0.00086 -0.00003 0.00004 135 4YY -0.00044 0.00032 -0.00085 -0.00010 0.00003 136 4ZZ -0.00270 0.00014 -0.00363 0.00012 0.00001 137 4XY -0.00153 0.00013 -0.00237 0.00017 -0.00003 138 4XZ -0.00093 0.00014 -0.00098 0.00017 0.00002 139 4YZ -0.00048 -0.00010 0.00000 0.00007 0.00007 140 12 C 1S 0.00484 0.00012 0.00749 -0.00003 0.00025 141 2S -0.01408 -0.00346 -0.00983 0.00044 0.00059 142 2PX 0.05223 0.00652 0.05297 -0.00442 0.00046 143 2PY -0.01128 -0.00475 -0.01507 0.00134 -0.00067 144 2PZ 0.01696 0.00072 0.02886 -0.00168 0.00094 145 3S -0.04103 0.00958 -0.06529 0.00033 0.00177 146 3PX 0.03454 0.01158 0.03391 -0.00301 0.00115 147 3PY -0.02402 -0.00615 -0.03854 0.00034 -0.00060 148 3PZ 0.02362 -0.00743 0.03638 -0.00159 -0.00051 149 4XX 0.00191 0.00012 0.00158 0.00023 -0.00007 150 4YY -0.00033 -0.00010 0.00028 -0.00008 0.00004 151 4ZZ 0.00043 0.00035 0.00030 -0.00007 -0.00002 152 4XY 0.00084 0.00010 0.00031 -0.00009 0.00001 153 4XZ 0.00008 0.00087 0.00070 0.00016 0.00008 154 4YZ 0.00012 -0.00035 0.00054 -0.00002 0.00002 155 13 C 1S -0.00206 0.00172 -0.00059 0.00012 -0.00010 156 2S 0.00959 0.00105 -0.00081 -0.00090 -0.00042 157 2PX -0.01531 -0.00127 -0.00059 0.00191 0.00058 158 2PY 0.00033 0.00053 0.00218 0.00015 0.00020 159 2PZ -0.00167 -0.00237 0.00829 0.00081 0.00036 160 3S 0.01575 -0.02545 0.02360 -0.00072 -0.00274 161 3PX -0.00004 0.00761 -0.00190 0.00083 0.00091 162 3PY -0.00814 0.00040 -0.00475 0.00053 0.00032 163 3PZ 0.01213 -0.00168 0.02473 0.00058 -0.00001 164 4XX -0.00319 0.00004 -0.00227 0.00032 0.00003 165 4YY 0.00123 0.00027 0.00116 -0.00008 0.00004 166 4ZZ 0.00273 0.00060 0.00196 -0.00019 0.00003 167 4XY 0.00027 0.00008 -0.00018 -0.00006 -0.00001 168 4XZ -0.00015 0.00037 -0.00011 0.00002 0.00002 169 4YZ -0.00030 0.00016 -0.00101 -0.00002 -0.00002 170 14 H 1S -0.00397 0.00110 -0.00449 -0.00013 0.00009 171 2S -0.01389 0.00490 -0.01876 0.00012 0.00034 172 15 H 1S -0.00011 -0.00390 0.00487 -0.00010 0.00003 173 2S -0.00565 -0.00233 -0.00050 0.00025 -0.00003 174 16 H 1S -0.00311 0.00102 0.00062 -0.00048 0.00063 175 2S 0.00016 -0.00825 0.00427 -0.00078 -0.00041 176 17 H 1S 0.01150 0.00251 0.00138 -0.00134 -0.00040 177 2S 0.01922 0.00761 0.01706 -0.00120 0.00027 178 18 H 1S -0.00364 0.00134 -0.01084 -0.00012 -0.00053 179 2S 0.00378 -0.00261 0.00333 0.00019 -0.00103 180 19 H 1S -0.00173 -0.00055 -0.00012 0.00000 0.00012 181 2S -0.00069 0.00095 -0.00155 -0.00020 0.00029 182 20 H 1S 0.00199 0.01346 0.04015 0.00263 0.00078 183 2S 0.01334 0.01588 0.06768 0.00065 0.00208 184 21 H 1S 0.02086 0.01408 -0.00677 -0.00019 0.00068 185 2S 0.04128 0.02973 0.00661 0.00011 0.00223 186 22 H 1S -0.01460 -0.00186 -0.00718 0.00151 0.00015 187 2S -0.03391 -0.00266 -0.02416 0.00237 0.00023 188 23 H 1S -0.00047 -0.00153 0.00141 0.00042 0.00010 189 2S -0.00269 -0.00017 -0.00447 0.00082 0.00013 61 62 63 64 65 61 4ZZ 0.00115 62 4XY -0.00025 0.00154 63 4XZ -0.00011 -0.00035 0.00055 64 4YZ -0.00061 -0.00006 0.00011 0.00156 65 7 O 1S -0.00004 0.00099 -0.00039 -0.00056 2.07561 66 2S 0.00051 -0.00234 0.00093 0.00137 -0.17780 67 2PX 0.00203 0.00159 0.00036 0.00055 0.00635 68 2PY 0.00079 0.00245 -0.00260 -0.00314 -0.03934 69 2PZ -0.00134 0.00156 0.00269 -0.00084 -0.01476 70 3S 0.00033 -0.00364 0.00163 0.00165 -0.24635 71 3PX 0.00127 0.00128 0.00074 0.00027 0.00455 72 3PY 0.00037 0.00200 -0.00161 -0.00232 -0.02576 73 3PZ -0.00047 0.00105 0.00200 -0.00130 -0.01068 74 4XX 0.00001 -0.00004 -0.00003 0.00004 -0.01619 75 4YY -0.00023 -0.00016 0.00012 0.00005 -0.01262 76 4ZZ 0.00030 0.00004 -0.00017 -0.00001 -0.01277 77 4XY -0.00004 -0.00043 -0.00001 0.00006 -0.00166 78 4XZ -0.00017 0.00001 0.00010 -0.00001 0.00340 79 4YZ 0.00001 0.00006 0.00001 -0.00017 0.00109 80 8 C 1S -0.00004 -0.00015 0.00001 0.00000 0.00044 81 2S 0.00042 0.00024 0.00003 0.00006 -0.00157 82 2PX -0.00041 -0.00029 0.00002 0.00011 0.00371 83 2PY 0.00037 -0.00001 0.00013 0.00004 -0.00109 84 2PZ 0.00005 0.00011 0.00009 0.00009 0.00111 85 3S 0.00074 0.00152 -0.00053 0.00006 -0.00155 86 3PX 0.00005 -0.00009 0.00008 0.00024 0.00042 87 3PY 0.00043 -0.00002 0.00030 0.00008 -0.00367 88 3PZ 0.00006 0.00013 0.00008 -0.00010 -0.00071 89 4XX 0.00003 -0.00007 -0.00001 0.00005 0.00051 90 4YY 0.00000 0.00004 0.00001 -0.00003 -0.00008 91 4ZZ -0.00004 0.00004 0.00001 -0.00001 -0.00048 92 4XY -0.00003 0.00002 -0.00001 -0.00001 0.00014 93 4XZ -0.00002 -0.00002 0.00001 0.00001 0.00004 94 4YZ -0.00004 0.00001 0.00001 -0.00001 -0.00009 95 9 C 1S -0.00033 0.00006 0.00003 -0.00003 -0.00086 96 2S 0.00024 0.00026 -0.00020 0.00005 0.00337 97 2PX -0.00126 0.00034 0.00061 -0.00071 -0.01008 98 2PY -0.00029 0.00010 0.00015 -0.00019 -0.00120 99 2PZ -0.00124 0.00031 0.00021 -0.00044 -0.00238 100 3S 0.00069 -0.00056 -0.00010 0.00019 0.00144 101 3PX -0.00124 0.00016 0.00064 -0.00054 -0.00264 102 3PY -0.00035 0.00050 -0.00005 0.00017 0.00206 103 3PZ -0.00071 0.00023 0.00038 -0.00034 -0.00641 104 4XX -0.00001 -0.00001 0.00001 0.00004 0.00006 105 4YY 0.00000 0.00003 0.00000 0.00001 0.00031 106 4ZZ -0.00008 -0.00002 -0.00001 0.00000 0.00003 107 4XY 0.00001 -0.00002 0.00003 0.00000 0.00009 108 4XZ -0.00017 -0.00010 0.00000 -0.00002 -0.00002 109 4YZ -0.00001 -0.00002 0.00000 -0.00001 0.00011 110 10 C 1S 0.00034 -0.00004 0.00003 -0.00007 -0.00016 111 2S -0.00016 0.00003 -0.00005 -0.00007 0.00196 112 2PX -0.00314 -0.00089 -0.00067 -0.00048 -0.00628 113 2PY -0.00064 -0.00007 -0.00015 -0.00010 0.00032 114 2PZ -0.00098 -0.00058 -0.00021 -0.00010 -0.00258 115 3S -0.00001 0.00006 -0.00034 -0.00041 0.00143 116 3PX -0.00210 -0.00107 -0.00041 -0.00051 -0.00170 117 3PY -0.00084 -0.00008 0.00016 0.00018 0.00117 118 3PZ -0.00107 -0.00071 -0.00001 0.00003 -0.00120 119 4XX -0.00001 0.00001 0.00000 -0.00001 0.00003 120 4YY 0.00005 -0.00002 0.00001 -0.00004 0.00028 121 4ZZ 0.00005 -0.00004 -0.00003 -0.00001 0.00067 122 4XY 0.00003 -0.00002 0.00012 -0.00008 -0.00020 123 4XZ 0.00001 -0.00001 0.00000 0.00002 0.00018 124 4YZ 0.00007 -0.00004 0.00004 -0.00002 -0.00005 125 11 C 1S -0.00011 0.00000 -0.00013 0.00002 0.00017 126 2S 0.00126 -0.00055 0.00040 -0.00061 -0.00032 127 2PX -0.00155 0.00049 -0.00269 0.00133 0.00064 128 2PY -0.00018 0.00025 0.00003 0.00015 0.00007 129 2PZ -0.00168 0.00059 -0.00094 0.00007 0.00055 130 3S -0.00145 0.00080 0.00037 0.00217 -0.00149 131 3PX -0.00106 -0.00012 -0.00182 0.00051 0.00036 132 3PY -0.00060 0.00034 0.00029 0.00048 0.00011 133 3PZ 0.00020 -0.00044 -0.00076 -0.00129 0.00205 134 4XX -0.00004 0.00009 -0.00007 0.00002 0.00009 135 4YY 0.00006 -0.00003 -0.00002 -0.00009 0.00005 136 4ZZ 0.00005 -0.00014 0.00007 -0.00013 -0.00009 137 4XY -0.00013 -0.00008 0.00003 -0.00005 -0.00039 138 4XZ -0.00009 -0.00003 0.00004 0.00001 0.00001 139 4YZ -0.00001 -0.00004 -0.00001 0.00001 -0.00016 140 12 C 1S 0.00030 0.00038 -0.00027 0.00036 0.00002 141 2S 0.00092 -0.00095 0.00084 -0.00061 -0.00146 142 2PX 0.00040 0.00295 -0.00236 0.00133 0.00291 143 2PY 0.00036 -0.00044 0.00032 0.00013 -0.00133 144 2PZ 0.00115 0.00067 -0.00077 0.00079 0.00101 145 3S 0.00201 -0.00204 0.00053 -0.00375 0.00457 146 3PX 0.00059 0.00209 -0.00173 0.00076 0.00208 147 3PY 0.00102 -0.00096 0.00002 -0.00165 0.00260 148 3PZ 0.00014 0.00127 -0.00067 0.00120 0.00092 149 4XX -0.00017 0.00014 -0.00003 0.00017 -0.00012 150 4YY 0.00001 -0.00002 0.00005 -0.00004 -0.00012 151 4ZZ -0.00003 0.00001 -0.00005 0.00006 -0.00010 152 4XY 0.00003 0.00002 -0.00005 -0.00001 -0.00009 153 4XZ -0.00015 -0.00003 -0.00011 0.00017 0.00001 154 4YZ 0.00008 -0.00001 0.00001 0.00001 -0.00003 155 13 C 1S -0.00034 -0.00009 -0.00013 0.00005 0.00015 156 2S -0.00011 0.00065 -0.00010 -0.00045 0.00042 157 2PX 0.00008 -0.00087 0.00037 0.00045 -0.00037 158 2PY -0.00015 -0.00031 0.00003 0.00006 -0.00041 159 2PZ 0.00070 -0.00007 0.00006 0.00042 -0.00059 160 3S -0.00033 0.00088 0.00093 0.00078 -0.00489 161 3PX 0.00005 0.00015 -0.00011 -0.00027 0.00123 162 3PY -0.00009 -0.00069 0.00013 0.00010 -0.00170 163 3PZ -0.00031 0.00047 -0.00010 0.00133 -0.00039 164 4XX -0.00004 -0.00017 0.00010 0.00000 -0.00012 165 4YY 0.00002 0.00006 -0.00002 -0.00001 0.00003 166 4ZZ -0.00001 0.00016 -0.00010 0.00003 0.00011 167 4XY -0.00001 0.00001 -0.00001 -0.00002 0.00017 168 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00006 169 4YZ -0.00001 -0.00002 0.00002 -0.00003 0.00003 170 14 H 1S 0.00004 -0.00016 -0.00004 0.00015 0.00282 171 2S -0.00022 -0.00071 -0.00016 -0.00001 0.00487 172 15 H 1S 0.00005 0.00015 -0.00001 -0.00004 0.00125 173 2S -0.00007 0.00003 0.00015 -0.00035 -0.00309 174 16 H 1S 0.00015 -0.00034 0.00032 -0.00055 0.00034 175 2S 0.00015 -0.00006 -0.00008 -0.00024 0.00124 176 17 H 1S -0.00038 0.00065 -0.00033 -0.00017 0.00093 177 2S -0.00064 0.00086 -0.00069 0.00077 0.00142 178 18 H 1S 0.00005 -0.00015 0.00039 -0.00060 -0.00024 179 2S -0.00066 0.00023 0.00027 0.00033 -0.00051 180 19 H 1S 0.00016 -0.00010 -0.00005 0.00007 0.00130 181 2S 0.00056 -0.00003 -0.00015 -0.00010 -0.00056 182 20 H 1S 0.00410 -0.00297 -0.00342 0.00327 -0.00279 183 2S 0.00236 -0.00282 -0.00108 0.00477 -0.00197 184 21 H 1S -0.00004 -0.00091 0.00087 0.00058 0.01282 185 2S -0.00076 0.00028 0.00097 0.00074 0.01378 186 22 H 1S 0.00007 -0.00072 0.00045 0.00006 -0.00084 187 2S -0.00001 -0.00189 0.00068 -0.00009 -0.00168 188 23 H 1S 0.00013 0.00007 0.00006 -0.00006 -0.00258 189 2S -0.00029 -0.00013 0.00020 -0.00020 -0.00236 66 67 68 69 70 66 2S 0.50274 67 2PX -0.01601 0.61886 68 2PY 0.07419 -0.05189 0.66752 69 2PZ 0.02199 0.12916 0.00012 0.74391 70 3S 0.59441 -0.01665 0.21219 0.11226 0.76073 71 3PX -0.01073 0.37203 -0.06153 0.14981 -0.01067 72 3PY 0.04950 -0.05988 0.42597 0.00042 0.13514 73 3PZ 0.01637 0.13504 0.00831 0.49387 0.07663 74 4XX -0.00080 0.00623 0.00495 0.00255 -0.00067 75 4YY -0.00841 0.00036 -0.04101 0.00097 -0.01783 76 4ZZ -0.00781 -0.00492 0.00628 -0.01863 -0.01081 77 4XY 0.00377 -0.02714 0.00460 -0.00501 0.00352 78 4XZ -0.00726 -0.00844 0.00122 0.00374 -0.00700 79 4YZ -0.00217 -0.00341 -0.00833 -0.02953 -0.00677 80 8 C 1S -0.00137 -0.00296 -0.00165 0.00004 -0.00055 81 2S 0.00300 0.01008 -0.00188 -0.00152 0.01055 82 2PX -0.00679 -0.01532 -0.00018 -0.00339 -0.02856 83 2PY 0.00234 0.00092 0.00206 -0.00211 0.00687 84 2PZ -0.00124 -0.00048 0.00204 0.00841 -0.01184 85 3S -0.00300 0.01342 0.03548 0.03273 0.01108 86 3PX 0.00191 0.00447 -0.01304 -0.00614 -0.01174 87 3PY 0.00817 0.01166 0.00111 0.00409 0.01352 88 3PZ 0.00097 0.01571 0.00288 0.03341 -0.00007 89 4XX -0.00101 -0.00386 -0.00036 -0.00241 -0.00312 90 4YY 0.00029 0.00161 -0.00047 0.00108 0.00022 91 4ZZ 0.00113 0.00363 -0.00057 0.00234 0.00269 92 4XY -0.00024 -0.00018 0.00002 0.00008 -0.00112 93 4XZ 0.00002 -0.00019 -0.00045 -0.00013 -0.00008 94 4YZ 0.00023 0.00050 0.00027 0.00117 0.00005 95 9 C 1S 0.00268 0.00889 0.00037 0.00866 0.00061 96 2S -0.00668 -0.01755 0.00094 -0.01316 -0.01745 97 2PX 0.02196 0.06626 -0.00087 0.06208 0.05592 98 2PY 0.00204 0.01290 -0.00424 0.01558 0.00874 99 2PZ 0.00741 0.02469 -0.00146 0.02918 0.00521 100 3S 0.00390 -0.04866 -0.02106 -0.09211 -0.02043 101 3PX 0.00683 0.04551 -0.01179 0.03826 0.02387 102 3PY -0.00693 0.02805 -0.00720 0.05304 -0.00109 103 3PZ 0.01295 0.03111 0.01288 0.04294 0.02508 104 4XX -0.00008 0.00327 0.00016 0.00250 -0.00019 105 4YY -0.00072 -0.00077 0.00000 0.00015 -0.00078 106 4ZZ -0.00014 0.00034 -0.00011 0.00078 0.00104 107 4XY -0.00028 -0.00102 -0.00006 -0.00019 -0.00071 108 4XZ 0.00003 0.00068 -0.00042 0.00165 0.00046 109 4YZ -0.00026 -0.00025 -0.00032 -0.00033 0.00033 110 10 C 1S 0.00099 0.00076 -0.00049 -0.00063 -0.00252 111 2S -0.00335 -0.01200 0.00002 -0.01548 -0.00867 112 2PX 0.01491 0.02455 -0.00757 0.01404 0.03776 113 2PY -0.00049 -0.00146 -0.00365 -0.00533 -0.00002 114 2PZ 0.00318 0.00914 -0.00455 -0.00171 0.02600 115 3S -0.00727 0.02296 -0.00491 0.05108 -0.00294 116 3PX 0.00501 0.00605 -0.01114 -0.00747 0.01932 117 3PY -0.00106 -0.00432 -0.00433 -0.01536 -0.00178 118 3PZ 0.00429 -0.01173 -0.00844 -0.03939 0.00849 119 4XX 0.00029 0.00189 -0.00082 0.00109 0.00055 120 4YY -0.00039 -0.00082 -0.00040 -0.00148 -0.00028 121 4ZZ -0.00127 -0.00346 -0.00044 -0.00451 -0.00241 122 4XY 0.00052 0.00192 -0.00018 0.00238 0.00047 123 4XZ -0.00032 -0.00084 -0.00034 -0.00090 -0.00121 124 4YZ -0.00006 0.00022 -0.00009 -0.00001 0.00080 125 11 C 1S 0.00030 -0.00062 -0.00034 -0.00117 -0.00277 126 2S -0.00040 -0.00051 0.00148 0.00069 0.00563 127 2PX -0.00314 -0.02006 -0.00166 -0.02971 0.00736 128 2PY 0.00067 0.00058 0.00222 0.00332 -0.00387 129 2PZ -0.00035 -0.01188 0.00109 -0.01573 -0.00662 130 3S 0.00640 0.00853 -0.00834 -0.01135 0.00586 131 3PX -0.00156 -0.02170 -0.00124 -0.03543 0.00151 132 3PY 0.00105 0.00217 0.00103 -0.00041 -0.00014 133 3PZ -0.00568 -0.01802 0.00502 -0.01214 -0.00464 134 4XX -0.00030 0.00010 0.00007 -0.00015 -0.00071 135 4YY -0.00012 -0.00069 0.00036 -0.00070 -0.00057 136 4ZZ 0.00025 -0.00046 -0.00042 -0.00152 0.00027 137 4XY 0.00091 0.00128 -0.00035 0.00076 0.00184 138 4XZ 0.00006 -0.00034 -0.00013 -0.00058 0.00001 139 4YZ 0.00020 0.00087 -0.00017 0.00064 0.00139 140 12 C 1S -0.00038 -0.00122 0.00050 -0.00102 0.00101 141 2S 0.00284 0.00717 -0.00170 0.00620 0.00704 142 2PX -0.00860 -0.00220 0.00768 0.00801 -0.01490 143 2PY 0.00304 0.00518 -0.00657 -0.00389 0.00945 144 2PZ -0.00526 -0.00201 0.00397 0.00418 0.00559 145 3S -0.01157 -0.01282 0.00839 -0.00221 -0.00784 146 3PX -0.00614 -0.00673 0.00805 -0.00039 -0.01130 147 3PY -0.00614 -0.01517 -0.00077 -0.01151 -0.00440 148 3PZ -0.00468 -0.00522 0.00885 0.00887 0.00201 149 4XX 0.00034 0.00028 -0.00028 -0.00064 -0.00003 150 4YY 0.00021 0.00017 0.00052 0.00104 0.00004 151 4ZZ 0.00019 -0.00013 -0.00023 -0.00053 0.00037 152 4XY 0.00022 0.00113 -0.00053 0.00061 0.00019 153 4XZ 0.00001 -0.00181 -0.00036 -0.00291 0.00034 154 4YZ -0.00002 0.00051 -0.00004 0.00067 0.00034 155 13 C 1S -0.00021 -0.00393 0.00083 -0.00361 -0.00063 156 2S -0.00070 0.00729 0.00074 0.00759 -0.00499 157 2PX 0.00066 -0.00858 0.00008 -0.00807 0.00698 158 2PY 0.00025 0.00459 -0.00243 0.00168 0.00506 159 2PZ 0.00108 0.00520 -0.00214 0.00525 0.00339 160 3S 0.01225 0.03589 -0.01186 0.03073 0.01358 161 3PX -0.00373 -0.00295 0.00708 0.00085 -0.00142 162 3PY 0.00436 0.00523 -0.00815 -0.00401 0.00753 163 3PZ 0.00091 0.00687 -0.00424 0.00183 0.00147 164 4XX 0.00034 -0.00105 -0.00003 -0.00118 0.00070 165 4YY -0.00012 0.00047 0.00019 0.00025 -0.00016 166 4ZZ -0.00034 0.00047 0.00049 0.00073 -0.00058 167 4XY -0.00034 -0.00025 0.00005 0.00016 -0.00126 168 4XZ -0.00013 -0.00064 0.00020 -0.00038 -0.00016 169 4YZ 0.00002 -0.00013 -0.00009 -0.00034 -0.00041 170 14 H 1S -0.00546 -0.01672 0.00082 -0.00971 -0.02005 171 2S -0.01002 -0.04160 0.00280 -0.02835 -0.02790 172 15 H 1S -0.00261 -0.00526 -0.00239 -0.00184 -0.00516 173 2S 0.00678 -0.00002 0.01304 0.00160 0.01142 174 16 H 1S -0.00088 -0.00065 0.00349 0.00569 -0.00296 175 2S -0.00302 -0.00814 0.00103 -0.00002 -0.00581 176 17 H 1S -0.00183 0.00018 0.00170 0.00091 -0.00731 177 2S -0.00309 -0.00321 0.00049 -0.00475 -0.00847 178 18 H 1S 0.00104 -0.00037 0.00029 -0.00078 -0.00178 179 2S 0.00232 0.00181 -0.00247 -0.00435 -0.00258 180 19 H 1S -0.00406 -0.00786 -0.00129 -0.01334 0.00047 181 2S -0.00094 0.00139 0.00569 0.00827 0.00858 182 20 H 1S 0.00880 0.02792 -0.02038 -0.00864 0.01002 183 2S 0.00720 0.05718 -0.04584 0.00702 -0.00120 184 21 H 1S -0.02690 -0.01029 -0.02052 0.05200 -0.06286 185 2S -0.02819 -0.00388 -0.02784 0.09375 -0.05493 186 22 H 1S 0.00221 -0.00346 -0.00090 -0.00468 0.00627 187 2S 0.00459 -0.01451 -0.00448 -0.02097 0.01140 188 23 H 1S 0.00478 0.01275 -0.00189 0.00314 0.01925 189 2S 0.00442 0.02354 -0.00793 0.02459 0.01853 71 72 73 74 75 71 3PX 0.23550 72 3PY -0.05356 0.27452 73 3PZ 0.12922 0.00426 0.33564 74 4XX 0.00334 0.00251 0.00185 0.00074 75 4YY 0.00225 -0.02579 -0.00021 -0.00028 0.00293 76 4ZZ -0.00471 0.00415 -0.01189 0.00002 -0.00029 77 4XY -0.01606 0.00407 -0.00536 -0.00009 -0.00013 78 4XZ -0.00439 0.00133 0.00178 -0.00011 0.00005 79 4YZ -0.00422 -0.00517 -0.01899 -0.00027 0.00043 80 8 C 1S -0.00206 -0.00172 -0.00059 0.00012 -0.00010 81 2S 0.00959 -0.00105 -0.00081 -0.00090 -0.00042 82 2PX -0.01531 0.00127 -0.00059 0.00191 0.00058 83 2PY -0.00032 0.00054 -0.00218 -0.00015 -0.00020 84 2PZ -0.00167 0.00237 0.00828 0.00081 0.00036 85 3S 0.01575 0.02545 0.02358 -0.00072 -0.00274 86 3PX -0.00004 -0.00761 -0.00190 0.00083 0.00091 87 3PY 0.00814 0.00039 0.00476 -0.00053 -0.00032 88 3PZ 0.01213 0.00168 0.02472 0.00058 -0.00001 89 4XX -0.00319 -0.00004 -0.00227 0.00032 0.00003 90 4YY 0.00123 -0.00027 0.00116 -0.00008 0.00004 91 4ZZ 0.00273 -0.00060 0.00195 -0.00019 0.00003 92 4XY -0.00027 0.00008 0.00018 0.00006 0.00001 93 4XZ -0.00015 -0.00037 -0.00011 0.00002 0.00002 94 4YZ 0.00031 0.00016 0.00101 0.00002 0.00002 95 9 C 1S 0.00484 -0.00011 0.00749 -0.00003 0.00025 96 2S -0.01408 0.00346 -0.00983 0.00044 0.00059 97 2PX 0.05224 -0.00651 0.05297 -0.00443 0.00046 98 2PY 0.01128 -0.00475 0.01508 -0.00134 0.00067 99 2PZ 0.01694 -0.00072 0.02885 -0.00168 0.00094 100 3S -0.04103 -0.00958 -0.06529 0.00033 0.00178 101 3PX 0.03455 -0.01157 0.03394 -0.00301 0.00115 102 3PY 0.02403 -0.00614 0.03856 -0.00034 0.00060 103 3PZ 0.02361 0.00743 0.03635 -0.00159 -0.00051 104 4XX 0.00191 -0.00012 0.00158 0.00023 -0.00007 105 4YY -0.00033 0.00010 0.00029 -0.00008 0.00004 106 4ZZ 0.00043 -0.00035 0.00031 -0.00007 -0.00002 107 4XY -0.00084 0.00010 -0.00030 0.00009 -0.00001 108 4XZ 0.00008 -0.00087 0.00070 0.00016 0.00008 109 4YZ -0.00012 -0.00035 -0.00054 0.00002 -0.00002 110 10 C 1S -0.00044 0.00028 -0.00024 0.00010 -0.00004 111 2S -0.00850 0.00157 -0.00918 -0.00042 0.00018 112 2PX 0.01223 -0.01627 0.00683 -0.00075 0.00183 113 2PY -0.00192 -0.00301 -0.00427 -0.00008 0.00015 114 2PZ 0.00780 -0.01027 -0.00549 -0.00040 -0.00016 115 3S 0.01867 -0.00435 0.03328 0.00091 0.00034 116 3PX -0.00009 -0.01578 -0.00945 -0.00020 0.00150 117 3PY -0.00419 -0.00375 -0.01009 -0.00041 0.00035 118 3PZ -0.01154 -0.00896 -0.02901 -0.00044 0.00067 119 4XX 0.00131 -0.00067 0.00086 -0.00003 0.00004 120 4YY -0.00044 -0.00032 -0.00085 -0.00010 0.00003 121 4ZZ -0.00271 -0.00014 -0.00363 0.00012 0.00001 122 4XY 0.00152 0.00013 0.00237 -0.00017 0.00003 123 4XZ -0.00093 -0.00014 -0.00098 0.00017 0.00002 124 4YZ 0.00048 -0.00010 0.00000 -0.00007 -0.00007 125 11 C 1S -0.00096 0.00088 -0.00122 0.00038 0.00014 126 2S 0.00146 -0.00020 0.00050 -0.00036 -0.00032 127 2PX -0.01781 -0.00989 -0.03368 0.00242 0.00037 128 2PY 0.00060 0.00307 0.00486 -0.00028 0.00024 129 2PZ -0.01387 -0.00114 -0.01599 0.00143 0.00065 130 3S 0.00558 -0.00721 -0.00620 -0.00044 0.00061 131 3PX -0.02051 -0.00685 -0.03490 0.00213 0.00047 132 3PY 0.00226 0.00143 0.00288 -0.00082 0.00010 133 3PZ -0.01528 0.00110 -0.01448 0.00124 0.00001 134 4XX 0.00000 0.00011 -0.00016 0.00003 0.00001 135 4YY -0.00055 0.00039 -0.00043 0.00000 0.00000 136 4ZZ -0.00055 -0.00036 -0.00104 -0.00003 0.00003 137 4XY 0.00063 -0.00066 0.00052 -0.00005 0.00008 138 4XZ -0.00044 -0.00009 -0.00047 0.00001 0.00003 139 4YZ 0.00081 -0.00040 0.00035 -0.00004 -0.00002 140 12 C 1S -0.00035 0.00003 -0.00184 0.00036 -0.00018 141 2S 0.00719 -0.00141 0.00706 -0.00081 -0.00013 142 2PX 0.00160 0.00584 0.00302 0.00128 -0.00076 143 2PY 0.00441 -0.00675 -0.00182 -0.00060 -0.00003 144 2PZ 0.00313 0.00125 -0.00072 0.00032 -0.00104 145 3S -0.00782 0.00525 -0.00101 -0.00078 -0.00018 146 3PX -0.00335 0.00638 -0.00407 0.00132 -0.00066 147 3PY -0.01144 -0.00117 -0.00955 -0.00004 -0.00002 148 3PZ 0.00046 0.00584 0.00421 0.00027 -0.00119 149 4XX -0.00008 -0.00023 -0.00059 0.00006 0.00002 150 4YY 0.00017 0.00054 0.00085 -0.00001 -0.00001 151 4ZZ -0.00021 -0.00038 -0.00068 0.00007 0.00001 152 4XY 0.00088 -0.00043 0.00053 -0.00002 0.00003 153 4XZ -0.00170 -0.00067 -0.00291 0.00018 0.00004 154 4YZ 0.00056 -0.00006 0.00055 -0.00003 -0.00002 155 13 C 1S -0.00366 0.00033 -0.00369 0.00027 0.00008 156 2S 0.00588 0.00159 0.00831 -0.00037 0.00010 157 2PX -0.00780 -0.00074 -0.00906 0.00026 -0.00004 158 2PY 0.00547 -0.00192 0.00125 -0.00051 -0.00005 159 2PZ 0.00518 -0.00125 0.00448 -0.00048 -0.00014 160 3S 0.02872 -0.00689 0.03047 -0.00159 0.00021 161 3PX -0.00212 0.00480 -0.00030 -0.00004 -0.00025 162 3PY 0.00357 -0.00664 -0.00306 -0.00025 0.00046 163 3PZ 0.00617 -0.00280 0.00229 -0.00035 0.00005 164 4XX -0.00108 -0.00013 -0.00100 0.00000 0.00003 165 4YY 0.00051 0.00027 0.00025 -0.00003 -0.00003 166 4ZZ 0.00048 0.00030 0.00052 0.00005 -0.00003 167 4XY -0.00023 0.00013 0.00030 0.00004 0.00002 168 4XZ -0.00058 0.00013 -0.00046 0.00004 0.00001 169 4YZ -0.00025 -0.00005 -0.00017 0.00003 0.00003 170 14 H 1S -0.01460 0.00186 -0.00718 0.00151 0.00015 171 2S -0.03391 0.00266 -0.02415 0.00237 0.00023 172 15 H 1S -0.00310 -0.00102 0.00062 -0.00048 0.00063 173 2S 0.00015 0.00824 0.00426 -0.00078 -0.00041 174 16 H 1S -0.00010 0.00390 0.00487 -0.00010 0.00003 175 2S -0.00564 0.00233 -0.00050 0.00025 -0.00002 176 17 H 1S -0.00047 0.00154 0.00141 0.00042 0.00010 177 2S -0.00269 0.00018 -0.00447 0.00082 0.00013 178 18 H 1S -0.00173 0.00055 -0.00013 0.00000 0.00012 179 2S -0.00069 -0.00095 -0.00156 -0.00020 0.00029 180 19 H 1S -0.00364 -0.00134 -0.01084 -0.00012 -0.00052 181 2S 0.00378 0.00261 0.00333 0.00019 -0.00103 182 20 H 1S 0.02086 -0.01409 -0.00677 -0.00019 0.00068 183 2S 0.04130 -0.02974 0.00662 0.00011 0.00223 184 21 H 1S 0.00200 -0.01346 0.04016 0.00262 0.00078 185 2S 0.01335 -0.01588 0.06770 0.00065 0.00208 186 22 H 1S -0.00397 -0.00110 -0.00449 -0.00013 0.00009 187 2S -0.01389 -0.00491 -0.01876 0.00012 0.00034 188 23 H 1S 0.01150 -0.00251 0.00138 -0.00134 -0.00040 189 2S 0.01922 -0.00761 0.01707 -0.00120 0.00027 76 77 78 79 80 76 4ZZ 0.00115 77 4XY 0.00025 0.00154 78 4XZ -0.00011 0.00035 0.00055 79 4YZ 0.00061 -0.00006 -0.00011 0.00156 80 8 C 1S -0.00034 0.00009 -0.00013 -0.00005 2.05093 81 2S -0.00011 -0.00065 -0.00010 0.00045 -0.05356 82 2PX 0.00008 0.00087 0.00037 -0.00045 -0.00216 83 2PY 0.00015 -0.00031 -0.00003 0.00006 -0.00197 84 2PZ 0.00070 0.00007 0.00006 -0.00042 0.00106 85 3S -0.00033 -0.00088 0.00093 -0.00078 -0.18822 86 3PX 0.00005 -0.00015 -0.00011 0.00027 0.00084 87 3PY 0.00009 -0.00069 -0.00013 0.00010 0.00045 88 3PZ -0.00031 -0.00047 -0.00010 -0.00133 0.00065 89 4XX -0.00004 0.00017 0.00010 0.00000 -0.01716 90 4YY 0.00002 -0.00006 -0.00002 0.00001 -0.01550 91 4ZZ -0.00001 -0.00016 -0.00010 -0.00003 -0.01720 92 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00095 93 4XZ -0.00003 0.00001 -0.00002 0.00000 -0.00087 94 4YZ 0.00001 -0.00002 -0.00002 -0.00003 0.00108 95 9 C 1S 0.00030 -0.00038 -0.00027 -0.00036 0.01244 96 2S 0.00092 0.00095 0.00084 0.00061 -0.02357 97 2PX 0.00040 -0.00295 -0.00236 -0.00133 -0.03605 98 2PY -0.00036 -0.00044 -0.00032 0.00013 0.02999 99 2PZ 0.00115 -0.00067 -0.00077 -0.00079 0.04417 100 3S 0.00201 0.00204 0.00053 0.00375 0.00108 101 3PX 0.00059 -0.00209 -0.00173 -0.00076 -0.00169 102 3PY -0.00102 -0.00096 -0.00002 -0.00165 0.00483 103 3PZ 0.00014 -0.00127 -0.00067 -0.00120 0.00524 104 4XX -0.00017 -0.00014 -0.00003 -0.00017 -0.00217 105 4YY 0.00001 0.00002 0.00005 0.00004 0.00156 106 4ZZ -0.00003 -0.00001 -0.00005 -0.00006 -0.00144 107 4XY -0.00003 0.00002 0.00005 -0.00001 0.00239 108 4XZ -0.00015 0.00003 -0.00011 -0.00017 0.00437 109 4YZ -0.00008 -0.00001 -0.00001 0.00001 -0.00280 110 10 C 1S -0.00011 0.00000 -0.00013 -0.00002 -0.00306 111 2S 0.00126 0.00055 0.00040 0.00061 0.00583 112 2PX -0.00155 -0.00050 -0.00269 -0.00133 0.00800 113 2PY 0.00018 0.00025 -0.00003 0.00015 0.00176 114 2PZ -0.00168 -0.00059 -0.00094 -0.00007 -0.01007 115 3S -0.00145 -0.00080 0.00037 -0.00217 0.00445 116 3PX -0.00106 0.00012 -0.00182 -0.00051 0.00641 117 3PY 0.00060 0.00034 -0.00029 0.00048 0.00522 118 3PZ 0.00020 0.00044 -0.00076 0.00129 -0.00358 119 4XX -0.00004 -0.00009 -0.00007 -0.00002 -0.00080 120 4YY 0.00006 0.00003 -0.00002 0.00009 0.00084 121 4ZZ 0.00005 0.00014 0.00007 0.00013 -0.00123 122 4XY 0.00013 -0.00008 -0.00003 -0.00005 -0.00009 123 4XZ -0.00009 0.00003 0.00004 -0.00001 0.00097 124 4YZ 0.00001 -0.00004 0.00001 0.00001 -0.00088 125 11 C 1S 0.00034 0.00004 0.00003 0.00007 -0.00268 126 2S -0.00016 -0.00003 -0.00005 0.00007 0.00518 127 2PX -0.00314 0.00089 -0.00067 0.00048 0.00449 128 2PY 0.00064 -0.00007 0.00015 -0.00010 0.00369 129 2PZ -0.00098 0.00058 -0.00021 0.00010 -0.00385 130 3S -0.00001 -0.00006 -0.00034 0.00041 0.01311 131 3PX -0.00210 0.00108 -0.00041 0.00051 0.00380 132 3PY 0.00084 -0.00008 -0.00016 0.00018 0.00348 133 3PZ -0.00107 0.00071 -0.00001 -0.00003 -0.00236 134 4XX -0.00001 -0.00001 0.00000 0.00001 -0.00035 135 4YY 0.00005 0.00002 0.00001 0.00004 -0.00016 136 4ZZ 0.00005 0.00004 -0.00003 0.00001 0.00006 137 4XY -0.00003 -0.00002 -0.00012 -0.00008 0.00019 138 4XZ 0.00001 0.00001 0.00000 -0.00002 0.00011 139 4YZ -0.00007 -0.00004 -0.00004 -0.00002 -0.00014 140 12 C 1S -0.00033 -0.00006 0.00003 0.00003 -0.00188 141 2S 0.00024 -0.00026 -0.00020 -0.00005 0.00452 142 2PX -0.00126 -0.00034 0.00061 0.00071 0.00258 143 2PY 0.00029 0.00010 -0.00015 -0.00019 0.00947 144 2PZ -0.00124 -0.00031 0.00021 0.00044 -0.00507 145 3S 0.00069 0.00056 -0.00010 -0.00019 0.00063 146 3PX -0.00124 -0.00016 0.00064 0.00054 0.00005 147 3PY 0.00035 0.00050 0.00005 0.00017 0.00297 148 3PZ -0.00071 -0.00023 0.00038 0.00034 -0.00497 149 4XX -0.00001 0.00001 0.00001 -0.00004 0.00045 150 4YY 0.00000 -0.00003 0.00000 -0.00001 -0.00142 151 4ZZ -0.00008 0.00002 -0.00001 0.00000 0.00046 152 4XY -0.00001 -0.00002 -0.00003 0.00000 -0.00079 153 4XZ -0.00017 0.00010 0.00000 0.00002 -0.00011 154 4YZ 0.00001 -0.00002 0.00000 -0.00001 0.00080 155 13 C 1S -0.00004 0.00015 0.00001 0.00000 0.01005 156 2S 0.00041 -0.00024 0.00003 -0.00006 -0.01959 157 2PX -0.00041 0.00029 0.00002 -0.00011 0.00332 158 2PY -0.00037 -0.00001 -0.00013 0.00004 -0.06220 159 2PZ 0.00005 -0.00011 0.00009 -0.00009 -0.00193 160 3S 0.00074 -0.00152 -0.00053 -0.00006 0.00743 161 3PX 0.00005 0.00010 0.00008 -0.00024 0.00123 162 3PY -0.00043 -0.00002 -0.00030 0.00008 -0.01339 163 3PZ 0.00006 -0.00013 0.00008 0.00010 -0.00140 164 4XX 0.00003 0.00007 -0.00001 -0.00005 0.00213 165 4YY 0.00000 -0.00004 0.00001 0.00003 -0.00691 166 4ZZ -0.00004 -0.00004 0.00001 0.00001 0.00191 167 4XY 0.00003 0.00002 0.00001 -0.00001 -0.00028 168 4XZ -0.00002 0.00002 0.00001 -0.00001 0.00003 169 4YZ 0.00004 0.00001 -0.00001 -0.00001 0.00016 170 14 H 1S 0.00007 0.00072 0.00045 -0.00006 -0.05287 171 2S -0.00001 0.00189 0.00068 0.00009 -0.00681 172 15 H 1S 0.00014 0.00034 0.00032 0.00055 0.01192 173 2S 0.00015 0.00006 -0.00008 0.00024 0.01495 174 16 H 1S 0.00005 -0.00015 -0.00001 0.00004 -0.00735 175 2S -0.00007 -0.00003 0.00015 0.00035 -0.00920 176 17 H 1S 0.00013 -0.00007 0.00006 0.00006 0.00750 177 2S -0.00029 0.00013 0.00020 0.00020 0.00827 178 18 H 1S 0.00016 0.00010 -0.00005 -0.00007 -0.00076 179 2S 0.00056 0.00003 -0.00015 0.00010 -0.00031 180 19 H 1S 0.00005 0.00015 0.00039 0.00060 -0.00724 181 2S -0.00066 -0.00023 0.00027 -0.00033 -0.00969 182 20 H 1S -0.00004 0.00091 0.00086 -0.00058 -0.00055 183 2S -0.00076 -0.00028 0.00097 -0.00074 -0.00210 184 21 H 1S 0.00410 0.00297 -0.00342 -0.00327 0.00421 185 2S 0.00236 0.00282 -0.00108 -0.00477 0.00015 186 22 H 1S 0.00004 0.00016 -0.00004 -0.00015 0.00849 187 2S -0.00022 0.00071 -0.00016 0.00001 0.01082 188 23 H 1S -0.00038 -0.00065 -0.00033 0.00017 -0.05232 189 2S -0.00064 -0.00086 -0.00069 -0.00077 -0.00563 81 82 83 84 85 81 2S 0.30675 82 2PX 0.00247 0.39947 83 2PY 0.00050 0.00273 0.38111 84 2PZ -0.00015 0.00826 -0.00398 0.40015 85 3S 0.28345 -0.02738 -0.00448 0.02952 0.31662 86 3PX 0.00408 0.18488 0.00135 -0.00023 -0.01342 87 3PY 0.00297 0.00883 0.17478 -0.00087 -0.00454 88 3PZ -0.00480 -0.00274 -0.00166 0.17903 0.01442 89 4XX -0.00165 0.01425 0.00838 0.01102 0.00061 90 4YY -0.00526 -0.00118 -0.01525 0.00029 -0.00513 91 4ZZ -0.00155 -0.00942 0.01005 -0.01441 -0.00144 92 4XY 0.00184 0.01373 0.00047 0.00100 0.00145 93 4XZ 0.00221 0.01146 0.00052 -0.00894 0.00054 94 4YZ -0.00202 0.00120 -0.00052 0.01457 -0.00172 95 9 C 1S -0.02396 0.04789 -0.02376 -0.04593 0.00574 96 2S 0.03949 -0.10346 0.04951 0.09408 0.02217 97 2PX 0.07416 -0.10570 0.08846 0.13902 0.05707 98 2PY -0.05504 0.09326 -0.03191 -0.08297 -0.11783 99 2PZ -0.09017 0.15606 -0.07097 -0.13098 -0.11982 100 3S 0.01379 -0.06877 0.03178 0.09341 -0.00960 101 3PX 0.01258 -0.04385 0.03958 0.03896 -0.01349 102 3PY -0.01502 0.00854 -0.01133 -0.01735 -0.02720 103 3PZ -0.01806 0.05917 -0.02977 -0.04189 -0.03146 104 4XX 0.00325 0.00835 0.00373 0.00581 0.00541 105 4YY -0.00345 0.00281 -0.00945 -0.00289 -0.00724 106 4ZZ 0.00169 -0.00375 0.00316 -0.00993 0.00264 107 4XY -0.00462 0.00336 0.00343 -0.00554 -0.00422 108 4XZ -0.00808 0.00314 -0.00566 -0.00346 -0.01029 109 4YZ 0.00538 -0.00632 -0.00255 0.00441 0.00642 110 10 C 1S 0.00645 -0.00664 0.00145 0.01299 0.00807 111 2S -0.01548 0.01795 -0.00334 -0.03365 -0.01543 112 2PX -0.01868 -0.01461 -0.00706 -0.02309 -0.07166 113 2PY -0.00610 0.00153 0.00385 -0.01219 0.00866 114 2PZ 0.02654 -0.04033 0.00506 0.03952 0.03256 115 3S -0.01030 -0.01307 0.01032 -0.02963 0.01325 116 3PX -0.01375 -0.02222 -0.00645 -0.01983 -0.04952 117 3PY -0.00969 0.01512 0.00585 -0.03845 -0.02284 118 3PZ 0.00674 0.00045 -0.00697 0.01135 -0.00727 119 4XX 0.00130 -0.00054 0.00089 0.00257 0.00150 120 4YY -0.00166 0.00297 -0.00122 -0.00318 -0.00463 121 4ZZ 0.00202 -0.00498 0.00142 0.00489 0.00426 122 4XY 0.00010 -0.00083 0.00141 0.00066 -0.00151 123 4XZ -0.00212 0.00441 -0.00173 -0.00494 -0.00275 124 4YZ 0.00188 -0.00294 0.00218 0.00270 0.00347 125 11 C 1S 0.00477 -0.00575 -0.00391 0.00545 0.01276 126 2S -0.00902 0.00900 0.00924 -0.01012 -0.02471 127 2PX -0.01317 0.01474 -0.01093 -0.01766 -0.01191 128 2PY -0.00692 0.01710 -0.01171 -0.01848 -0.02743 129 2PZ 0.00531 -0.00026 -0.02808 -0.00078 0.02151 130 3S -0.02269 0.06529 0.01717 -0.04685 -0.06192 131 3PX -0.00985 0.02458 -0.01254 -0.01385 -0.01098 132 3PY -0.00517 0.01160 -0.00780 -0.02513 -0.02380 133 3PZ 0.00299 -0.01824 -0.01600 0.00415 0.01170 134 4XX 0.00054 -0.00036 0.00008 0.00076 0.00171 135 4YY 0.00029 0.00029 -0.00184 -0.00088 0.00200 136 4ZZ -0.00012 -0.00036 0.00130 0.00025 -0.00190 137 4XY -0.00042 -0.00099 -0.00100 -0.00074 -0.00316 138 4XZ -0.00015 -0.00019 -0.00036 -0.00048 -0.00127 139 4YZ 0.00067 -0.00117 0.00007 0.00095 0.00103 140 12 C 1S 0.00482 -0.00233 -0.01008 0.00332 -0.00249 141 2S -0.00915 0.01074 0.02605 -0.00981 -0.01275 142 2PX -0.01152 0.01516 0.02638 -0.00896 0.02498 143 2PY -0.01815 0.00542 0.03532 -0.00624 -0.08000 144 2PZ 0.01180 -0.01074 -0.01529 0.01171 0.03945 145 3S -0.00690 -0.01494 0.02630 -0.01129 -0.00944 146 3PX -0.00390 0.01465 0.01498 -0.00689 0.02907 147 3PY -0.00872 -0.02170 0.01261 0.01257 -0.02681 148 3PZ 0.00966 -0.02705 -0.01785 0.01019 0.03637 149 4XX -0.00095 0.00047 0.00243 -0.00109 -0.00264 150 4YY 0.00319 -0.00069 -0.00808 0.00085 0.00575 151 4ZZ -0.00115 0.00134 0.00239 -0.00022 -0.00201 152 4XY 0.00142 -0.00048 -0.00547 0.00059 0.00198 153 4XZ 0.00021 0.00108 -0.00207 -0.00078 0.00035 154 4YZ -0.00155 0.00075 0.00493 -0.00059 -0.00157 155 13 C 1S -0.01959 0.00333 0.06220 -0.00196 0.00743 156 2S 0.03093 -0.00748 -0.12851 0.00421 0.01043 157 2PX -0.00746 0.00231 0.00258 -0.00518 -0.00698 158 2PY 0.12851 -0.00262 -0.31517 -0.00026 0.12405 159 2PZ 0.00414 -0.00518 0.00043 0.00449 0.00170 160 3S 0.01043 -0.00700 -0.12405 0.00175 -0.02348 161 3PX -0.00546 -0.00955 -0.00031 0.00001 -0.00318 162 3PY 0.04076 0.01498 -0.14740 -0.00990 0.02728 163 3PZ 0.00468 0.00256 0.00431 -0.00656 0.00285 164 4XX -0.00499 -0.00014 0.00739 -0.00084 -0.00733 165 4YY 0.01194 0.00050 -0.00832 -0.00005 0.01334 166 4ZZ -0.00471 0.00084 0.00779 -0.00006 -0.00345 167 4XY 0.00034 0.01106 -0.00012 0.00061 0.00013 168 4XZ -0.00021 -0.00041 -0.00087 0.00033 0.00019 169 4YZ -0.00015 0.00058 -0.00012 0.01102 -0.00030 170 14 H 1S 0.10266 0.24471 0.08048 0.06944 0.08698 171 2S 0.02188 0.21798 0.06587 0.06403 0.00977 172 15 H 1S -0.02350 0.02589 -0.03152 -0.02255 -0.07034 173 2S -0.02651 0.05279 -0.05874 -0.04427 -0.07135 174 16 H 1S 0.01455 -0.00327 -0.03619 0.00281 0.04866 175 2S 0.01851 -0.01493 -0.05934 0.01381 0.05329 176 17 H 1S -0.01927 0.00769 0.02963 0.02137 -0.02029 177 2S -0.01896 0.02008 0.05421 0.03575 -0.01040 178 18 H 1S 0.00121 -0.00236 -0.00106 0.00145 0.00393 179 2S 0.00002 0.00181 -0.00123 -0.00429 0.00086 180 19 H 1S 0.01592 -0.02366 0.01142 0.02601 0.04112 181 2S 0.02215 -0.04595 0.01669 0.05318 0.05161 182 20 H 1S 0.00176 -0.00017 0.00125 0.00333 0.00835 183 2S 0.00548 -0.00031 0.00298 0.01128 0.02174 184 21 H 1S -0.00921 0.01301 -0.00258 0.00493 -0.02193 185 2S -0.00447 -0.00106 0.00321 -0.01332 -0.01602 186 22 H 1S -0.02092 -0.02233 0.02680 -0.00813 -0.03329 187 2S -0.02313 -0.03250 0.05105 -0.01879 -0.03855 188 23 H 1S 0.10153 -0.05705 0.09039 -0.24610 0.07881 189 2S 0.02059 -0.05734 0.07740 -0.22660 -0.00346 86 87 88 89 90 86 3PX 0.08894 87 3PY 0.00399 0.08741 88 3PZ -0.00470 -0.00054 0.08364 89 4XX 0.00655 0.00340 0.00440 0.00161 90 4YY -0.00060 -0.00600 0.00026 -0.00038 0.00123 91 4ZZ -0.00412 0.00421 -0.00604 -0.00066 -0.00029 92 4XY 0.00648 0.00089 0.00022 0.00053 -0.00020 93 4XZ 0.00512 0.00077 -0.00403 0.00012 -0.00003 94 4YZ 0.00046 -0.00034 0.00671 0.00036 0.00016 95 9 C 1S 0.00940 -0.00508 -0.00844 -0.00124 0.00065 96 2S -0.03225 0.00885 0.03022 0.00155 -0.00218 97 2PX -0.05664 0.04983 0.07256 -0.00791 -0.00159 98 2PY 0.04713 0.00329 -0.04280 -0.00281 0.00988 99 2PZ 0.07738 -0.03353 -0.05940 -0.00507 0.00164 100 3S -0.01392 0.00118 0.02438 0.00362 -0.00155 101 3PX -0.02372 0.02542 0.02246 -0.00668 0.00046 102 3PY 0.00357 -0.00175 -0.00471 -0.00209 0.00350 103 3PZ 0.02816 -0.00870 -0.01696 -0.00403 0.00121 104 4XX 0.00303 0.00205 0.00314 0.00072 -0.00030 105 4YY 0.00228 -0.00365 -0.00214 -0.00025 0.00085 106 4ZZ -0.00258 0.00115 -0.00367 -0.00050 -0.00035 107 4XY 0.00159 0.00156 -0.00259 0.00023 -0.00017 108 4XZ 0.00109 -0.00312 -0.00117 -0.00024 0.00032 109 4YZ -0.00361 -0.00078 0.00221 -0.00007 0.00012 110 10 C 1S -0.00507 0.00350 0.00772 0.00040 0.00066 111 2S 0.01253 -0.00783 -0.01716 -0.00111 -0.00161 112 2PX -0.00727 -0.01741 -0.00499 -0.00870 -0.00031 113 2PY -0.01113 0.00438 -0.00143 -0.00081 -0.00172 114 2PZ -0.03980 0.01675 0.02932 -0.00240 0.00373 115 3S -0.00856 -0.00848 -0.00547 -0.00076 -0.00258 116 3PX -0.01467 -0.01147 -0.00460 -0.00586 0.00027 117 3PY 0.00354 0.00722 -0.01771 -0.00178 -0.00013 118 3PZ -0.00515 -0.00016 0.00545 -0.00163 0.00133 119 4XX -0.00067 0.00085 0.00143 -0.00001 0.00005 120 4YY 0.00172 0.00016 -0.00177 -0.00013 0.00035 121 4ZZ -0.00267 0.00012 0.00201 0.00034 -0.00027 122 4XY 0.00010 0.00119 -0.00006 -0.00024 0.00006 123 4XZ 0.00256 -0.00113 -0.00265 0.00028 0.00006 124 4YZ -0.00249 0.00223 0.00177 0.00002 -0.00004 125 11 C 1S -0.00401 -0.00322 0.00300 -0.00003 -0.00013 126 2S 0.00652 0.00782 -0.00543 0.00016 0.00028 127 2PX 0.00232 -0.02238 0.00004 0.00104 -0.00171 128 2PY 0.02113 -0.00754 -0.01412 -0.00096 0.00189 129 2PZ 0.00156 -0.02812 0.00025 0.00004 0.00034 130 3S 0.03592 0.01389 -0.02413 -0.00046 0.00085 131 3PX 0.00871 -0.01970 -0.00260 0.00163 -0.00143 132 3PY 0.01072 0.00106 -0.01506 -0.00205 0.00180 133 3PZ -0.01062 -0.01566 0.00321 0.00065 0.00018 134 4XX -0.00035 -0.00007 0.00046 0.00006 0.00000 135 4YY 0.00052 -0.00223 -0.00037 0.00001 -0.00009 136 4ZZ -0.00053 0.00173 -0.00022 -0.00005 0.00003 137 4XY -0.00054 -0.00070 -0.00025 -0.00043 0.00006 138 4XZ -0.00016 -0.00043 -0.00036 -0.00007 0.00001 139 4YZ -0.00135 0.00022 0.00098 -0.00011 0.00010 140 12 C 1S 0.00056 -0.00694 -0.00007 0.00016 -0.00049 141 2S 0.00525 0.02183 -0.00678 -0.00041 0.00081 142 2PX 0.01174 0.01114 -0.00008 0.00365 -0.00066 143 2PY 0.00077 0.05357 -0.00807 -0.00128 0.00189 144 2PZ -0.01384 -0.01824 0.01470 0.00196 -0.00247 145 3S -0.01044 0.01954 -0.00764 -0.00068 0.00049 146 3PX 0.00962 0.00004 -0.00018 0.00402 -0.00173 147 3PY -0.01197 0.01613 0.00304 0.00000 0.00037 148 3PZ -0.01673 -0.01327 0.01048 0.00058 -0.00042 149 4XX -0.00002 0.00159 -0.00061 -0.00003 0.00006 150 4YY 0.00022 -0.00556 0.00032 -0.00010 0.00009 151 4ZZ 0.00031 0.00155 0.00032 0.00014 -0.00005 152 4XY -0.00015 -0.00250 0.00042 -0.00020 0.00026 153 4XZ 0.00028 -0.00257 -0.00025 0.00013 -0.00024 154 4YZ 0.00036 0.00196 -0.00007 0.00011 -0.00023 155 13 C 1S 0.00123 0.01339 -0.00141 0.00213 -0.00691 156 2S -0.00547 -0.04076 0.00470 -0.00499 0.01194 157 2PX -0.00955 -0.01499 0.00257 -0.00014 0.00050 158 2PY 0.00029 -0.14739 -0.00424 -0.00739 0.00832 159 2PZ 0.00000 0.00997 -0.00656 -0.00083 -0.00006 160 3S -0.00319 -0.02728 0.00286 -0.00733 0.01334 161 3PX -0.00935 -0.00758 0.00270 -0.00053 0.00060 162 3PY 0.00757 -0.06679 -0.00690 -0.00364 0.00464 163 3PZ 0.00269 0.00693 -0.00628 -0.00072 -0.00028 164 4XX -0.00053 0.00364 -0.00072 0.00003 -0.00009 165 4YY 0.00060 -0.00464 -0.00028 -0.00009 -0.00007 166 4ZZ 0.00042 0.00364 0.00061 0.00031 -0.00023 167 4XY 0.00558 0.00026 -0.00008 0.00041 -0.00008 168 4XZ -0.00055 -0.00122 0.00054 0.00002 0.00008 169 4YZ 0.00002 0.00019 0.00516 0.00030 0.00007 170 14 H 1S 0.11389 0.04155 0.02490 0.01313 -0.00578 171 2S 0.09998 0.03170 0.02278 0.01314 -0.00444 172 15 H 1S 0.02242 -0.00898 -0.01991 -0.00107 0.00654 173 2S 0.03187 -0.01737 -0.02753 -0.00228 0.00714 174 16 H 1S 0.00061 -0.03681 0.00267 -0.00016 -0.00012 175 2S -0.00390 -0.04916 0.00735 0.00001 0.00026 176 17 H 1S 0.00206 0.01691 0.01669 0.00168 0.00191 177 2S 0.00788 0.02235 0.02285 0.00396 -0.00144 178 18 H 1S -0.00101 -0.00013 -0.00072 -0.00012 -0.00007 179 2S 0.00221 0.00083 -0.00433 -0.00076 -0.00031 180 19 H 1S -0.02443 0.01411 0.01728 0.00073 0.00006 181 2S -0.03545 0.01673 0.03123 0.00122 -0.00009 182 20 H 1S 0.00247 0.00017 0.00378 0.00117 -0.00054 183 2S 0.00375 0.00075 0.00922 0.00199 -0.00065 184 21 H 1S 0.00374 -0.00556 0.01039 -0.00003 0.00008 185 2S -0.00226 0.00098 0.00217 -0.00259 0.00051 186 22 H 1S -0.01771 0.01207 -0.00087 -0.00159 0.00270 187 2S -0.02212 0.01847 -0.00801 -0.00111 -0.00044 188 23 H 1S -0.02314 0.04109 -0.11026 -0.00782 -0.00511 189 2S -0.02451 0.03432 -0.09887 -0.00873 -0.00338 91 92 93 94 95 91 4ZZ 0.00156 92 4XY -0.00031 0.00089 93 4XZ -0.00001 0.00040 0.00065 94 4YZ -0.00052 -0.00001 -0.00032 0.00095 95 9 C 1S -0.00153 0.00307 0.00455 -0.00296 2.05494 96 2S 0.00226 -0.00570 -0.00898 0.00535 -0.06108 97 2PX 0.00636 -0.00320 -0.00379 0.00633 0.00137 98 2PY -0.00274 -0.00243 0.00623 0.00254 -0.00186 99 2PZ 0.00848 0.00651 0.00420 -0.00393 -0.00409 100 3S -0.00028 -0.00384 -0.00794 0.00518 -0.19677 101 3PX 0.00567 -0.00178 -0.00102 0.00285 0.00513 102 3PY -0.00007 -0.00226 0.00120 0.00178 0.00719 103 3PZ 0.00431 0.00329 0.00202 -0.00106 0.00797 104 4XX -0.00057 0.00043 0.00031 0.00007 -0.01164 105 4YY -0.00041 -0.00024 0.00014 0.00018 -0.01845 106 4ZZ 0.00080 0.00003 0.00018 -0.00051 -0.01376 107 4XY 0.00011 0.00014 0.00017 -0.00025 0.00144 108 4XZ 0.00005 0.00001 0.00018 0.00001 0.00268 109 4YZ -0.00032 -0.00019 -0.00010 0.00011 0.00106 110 10 C 1S -0.00194 -0.00036 0.00028 0.00043 0.01820 111 2S 0.00383 0.00095 -0.00057 -0.00131 -0.03656 112 2PX 0.00968 -0.00075 -0.00041 0.00133 -0.01014 113 2PY 0.00408 0.00158 -0.00098 -0.00070 -0.03658 114 2PZ -0.00456 -0.00273 0.00335 0.00275 0.07345 115 3S 0.00336 -0.00144 -0.00060 -0.00064 0.00947 116 3PX 0.00567 -0.00150 0.00017 0.00078 0.00716 117 3PY 0.00314 0.00105 0.00100 -0.00167 -0.00664 118 3PZ -0.00042 0.00007 0.00128 0.00106 0.00572 119 4XX -0.00011 -0.00001 0.00005 0.00009 0.00197 120 4YY -0.00012 -0.00008 0.00025 0.00006 0.00121 121 4ZZ -0.00016 -0.00007 -0.00033 0.00005 -0.00362 122 4XY 0.00026 -0.00006 -0.00008 0.00005 -0.00128 123 4XZ -0.00023 0.00010 0.00020 -0.00018 0.00125 124 4YZ -0.00020 -0.00004 0.00006 0.00002 0.00482 125 11 C 1S -0.00007 0.00012 -0.00034 -0.00016 -0.00341 126 2S -0.00015 -0.00054 0.00061 0.00069 0.00805 127 2PX 0.00005 0.00063 0.00073 0.00022 0.00518 128 2PY -0.00125 -0.00033 0.00126 -0.00093 0.01241 129 2PZ -0.00056 0.00079 0.00051 -0.00099 -0.00307 130 3S 0.00166 0.00174 0.00292 0.00025 -0.00219 131 3PX -0.00045 0.00133 0.00088 0.00013 -0.00079 132 3PY 0.00058 0.00012 0.00124 -0.00139 0.00504 133 3PZ -0.00151 -0.00093 -0.00014 -0.00026 0.00764 134 4XX -0.00007 0.00001 -0.00001 -0.00005 -0.00014 135 4YY 0.00003 -0.00007 -0.00004 0.00002 -0.00100 136 4ZZ 0.00008 0.00016 0.00002 -0.00012 -0.00001 137 4XY 0.00040 -0.00004 0.00000 0.00006 -0.00018 138 4XZ 0.00004 -0.00014 0.00002 0.00013 0.00027 139 4YZ -0.00011 -0.00020 0.00009 0.00019 0.00211 140 12 C 1S -0.00026 -0.00116 -0.00026 0.00106 -0.00459 141 2S 0.00065 0.00266 0.00086 -0.00215 0.00658 142 2PX -0.00200 0.00330 0.00015 -0.00485 -0.00371 143 2PY 0.00081 0.00359 0.00083 -0.00279 0.01012 144 2PZ -0.00116 -0.00442 -0.00124 0.00362 -0.00313 145 3S 0.00034 0.00074 0.00067 -0.00239 0.02759 146 3PX -0.00215 0.00167 0.00002 -0.00205 -0.00344 147 3PY -0.00033 -0.00002 -0.00076 -0.00053 0.01020 148 3PZ -0.00125 -0.00246 -0.00127 0.00114 -0.00253 149 4XX 0.00010 -0.00019 0.00006 -0.00022 -0.00044 150 4YY -0.00023 -0.00016 -0.00006 0.00012 -0.00079 151 4ZZ 0.00001 0.00019 0.00004 0.00025 -0.00044 152 4XY -0.00012 0.00005 -0.00001 -0.00011 0.00018 153 4XZ -0.00004 -0.00006 0.00006 0.00007 -0.00002 154 4YZ 0.00014 -0.00017 0.00001 0.00011 0.00037 155 13 C 1S 0.00191 0.00027 0.00003 -0.00016 -0.00188 156 2S -0.00471 -0.00034 -0.00021 0.00014 0.00482 157 2PX 0.00084 -0.01106 -0.00040 -0.00058 -0.00233 158 2PY -0.00779 -0.00012 0.00087 -0.00014 0.01008 159 2PZ -0.00005 -0.00061 0.00033 -0.01102 0.00332 160 3S -0.00345 -0.00013 0.00019 0.00029 -0.00249 161 3PX 0.00042 -0.00558 -0.00054 -0.00002 0.00056 162 3PY -0.00364 0.00026 0.00122 0.00018 0.00694 163 3PZ 0.00062 0.00008 0.00054 -0.00516 -0.00008 164 4XX 0.00031 -0.00041 0.00002 -0.00030 0.00016 165 4YY -0.00023 0.00008 0.00008 -0.00007 -0.00049 166 4ZZ 0.00014 0.00029 -0.00004 0.00041 -0.00026 167 4XY -0.00029 0.00073 0.00033 0.00011 0.00116 168 4XZ -0.00004 -0.00033 -0.00005 0.00025 -0.00026 169 4YZ -0.00041 0.00011 -0.00025 0.00079 -0.00106 170 14 H 1S -0.00706 0.00990 0.00625 0.00220 0.00784 171 2S -0.00742 0.00889 0.00502 0.00251 0.01198 172 15 H 1S -0.00226 -0.00353 0.00070 0.00328 -0.05974 173 2S -0.00258 -0.00143 0.00284 0.00149 -0.01318 174 16 H 1S -0.00079 -0.00162 -0.00031 0.00123 -0.00248 175 2S -0.00199 -0.00254 -0.00110 0.00178 -0.00361 176 17 H 1S -0.00098 0.00208 -0.00076 0.00760 -0.00412 177 2S -0.00103 0.00260 -0.00070 0.00746 -0.00541 178 18 H 1S 0.00081 0.00086 -0.00019 -0.00072 -0.00745 179 2S 0.00188 0.00188 -0.00024 -0.00174 -0.01207 180 19 H 1S -0.00217 -0.00056 0.00042 0.00069 0.01303 181 2S -0.00316 -0.00134 -0.00063 0.00166 0.01856 182 20 H 1S -0.00040 -0.00033 -0.00018 -0.00017 -0.00232 183 2S -0.00129 0.00003 -0.00048 0.00043 -0.00405 184 21 H 1S 0.00030 0.00049 0.00093 0.00025 0.00590 185 2S 0.00254 -0.00004 0.00077 -0.00041 0.00655 186 22 H 1S 0.00161 -0.00756 -0.00077 -0.00233 -0.00199 187 2S 0.00325 -0.00705 -0.00066 -0.00265 -0.00264 188 23 H 1S 0.01314 -0.00170 0.00471 -0.01046 0.00836 189 2S 0.01364 -0.00232 0.00365 -0.00945 0.01324 96 97 98 99 100 96 2S 0.32601 97 2PX 0.00135 0.34892 98 2PY -0.00372 -0.01260 0.41139 99 2PZ 0.00570 -0.03322 -0.01965 0.39189 100 3S 0.28869 -0.04142 0.00160 0.00464 0.29353 101 3PX -0.00815 0.20160 0.02643 0.03979 -0.03136 102 3PY 0.00824 0.02145 0.13270 -0.01205 -0.00442 103 3PZ -0.01694 0.04359 0.00316 0.16552 -0.02126 104 4XX -0.01269 -0.00008 -0.00550 -0.00825 -0.01007 105 4YY 0.00165 -0.00442 0.02175 -0.00238 0.00408 106 4ZZ -0.00745 0.00382 -0.00996 0.00779 -0.00795 107 4XY -0.00305 -0.00712 -0.00232 0.00298 -0.00191 108 4XZ -0.00572 0.00068 0.00586 0.00628 -0.00466 109 4YZ -0.00231 0.00357 0.00094 -0.01163 -0.00248 110 10 C 1S -0.03387 0.01245 0.03912 -0.06922 -0.01205 111 2S 0.06338 -0.02884 -0.07805 0.14405 0.03990 112 2PX 0.01977 0.18259 0.00834 0.15732 0.00227 113 2PY 0.07632 -0.00830 -0.05058 0.15685 0.05275 114 2PZ -0.14777 0.12411 0.15358 -0.18261 -0.16230 115 3S 0.01599 -0.01393 -0.09101 0.06291 -0.02057 116 3PX -0.00752 0.12110 0.02352 0.07213 -0.01950 117 3PY 0.01371 0.00599 0.00960 0.08826 0.00712 118 3PZ -0.03329 0.06020 0.05154 -0.01042 -0.03123 119 4XX -0.00391 0.00459 0.00268 -0.00489 -0.00338 120 4YY -0.00333 0.00045 0.01327 -0.00353 -0.00245 121 4ZZ 0.00684 -0.00425 -0.00905 -0.00330 0.00651 122 4XY 0.00249 0.00553 0.00056 0.00433 0.00288 123 4XZ -0.00243 -0.00985 0.00316 -0.00244 0.00011 124 4YZ -0.00896 0.00406 -0.00231 -0.00891 -0.01073 125 11 C 1S 0.00799 -0.00013 -0.01143 0.00946 0.00706 126 2S -0.01931 -0.00051 0.02690 -0.03039 -0.01922 127 2PX -0.01249 -0.02109 0.00684 -0.01521 -0.03005 128 2PY -0.03302 -0.00145 0.03367 -0.03577 -0.02490 129 2PZ 0.00920 -0.00882 -0.00518 0.01475 0.04788 130 3S -0.01801 0.00519 0.08500 0.04250 -0.00699 131 3PX -0.00485 -0.02906 -0.00004 0.00317 -0.00546 132 3PY -0.01555 0.01320 0.04884 0.01165 -0.01195 133 3PZ -0.00395 -0.01656 0.00305 -0.04323 0.00648 134 4XX 0.00036 -0.00090 -0.00028 -0.00088 0.00071 135 4YY 0.00207 -0.00238 -0.00428 0.00262 0.00177 136 4ZZ -0.00008 0.00204 0.00059 0.00258 0.00062 137 4XY 0.00030 0.00906 0.00091 0.00719 0.00033 138 4XZ -0.00062 0.00203 0.00086 -0.00005 -0.00094 139 4YZ -0.00444 0.00466 0.00633 -0.00606 -0.00699 140 12 C 1S 0.00658 -0.00371 -0.01012 -0.00313 0.02759 141 2S -0.01954 0.00846 0.02795 0.01040 -0.02935 142 2PX 0.00846 -0.10396 -0.02503 -0.03143 0.01387 143 2PY -0.02795 0.02505 0.03608 0.01681 -0.03317 144 2PZ 0.01042 -0.03146 -0.01684 -0.05688 -0.02656 145 3S -0.02935 0.01386 0.03315 -0.02659 -0.04354 146 3PX 0.00831 -0.09454 -0.02862 -0.04061 0.01187 147 3PY -0.00626 0.00785 -0.01049 -0.02201 -0.00697 148 3PZ 0.00977 -0.02866 -0.01664 -0.04658 -0.00803 149 4XX -0.00028 0.00117 0.00089 0.00130 0.00016 150 4YY 0.00055 -0.00141 -0.00117 -0.00177 0.00058 151 4ZZ -0.00001 -0.00073 0.00036 0.00002 0.00039 152 4XY -0.00039 0.00017 0.00082 0.00109 -0.00050 153 4XZ -0.00047 -0.00135 0.00009 -0.00096 -0.00045 154 4YZ -0.00055 0.00098 0.00066 -0.00217 -0.00199 155 13 C 1S 0.00452 0.00258 -0.00948 -0.00507 0.00064 156 2S -0.00915 -0.01152 0.01816 0.01179 -0.00690 157 2PX 0.01073 0.01515 -0.00543 -0.01074 -0.01495 158 2PY -0.02606 -0.02638 0.03534 0.01528 -0.02631 159 2PZ -0.00979 -0.00894 0.00623 0.01170 -0.01129 160 3S -0.01275 0.02499 0.08001 0.03941 -0.00945 161 3PX 0.00524 0.01173 -0.00077 -0.01384 -0.01044 162 3PY -0.02183 -0.01113 0.05359 0.01822 -0.01954 163 3PZ -0.00677 -0.00007 0.00805 0.01469 -0.00763 164 4XX -0.00042 0.00365 0.00128 0.00196 -0.00068 165 4YY 0.00082 -0.00065 -0.00189 -0.00247 0.00049 166 4ZZ 0.00065 -0.00200 -0.00081 -0.00116 0.00034 167 4XY -0.00266 -0.00330 0.00360 0.00442 -0.00074 168 4XZ 0.00086 0.00015 -0.00083 -0.00125 0.00067 169 4YZ 0.00215 0.00485 -0.00280 -0.00362 0.00239 170 14 H 1S -0.02317 -0.02369 0.00467 0.01467 -0.01004 171 2S -0.02844 -0.06283 0.00794 0.01760 -0.00441 172 15 H 1S 0.11313 -0.03566 0.26354 -0.01527 0.11156 173 2S 0.02653 -0.02581 0.24292 0.00117 0.03260 174 16 H 1S 0.00754 -0.00733 -0.00905 -0.00836 0.00683 175 2S 0.01354 -0.02065 -0.02463 -0.02718 0.01579 176 17 H 1S 0.01082 0.00464 -0.01090 -0.01587 0.01434 177 2S 0.01200 0.00030 -0.02099 -0.02860 0.01288 178 18 H 1S 0.01733 0.00074 -0.01536 0.03356 0.03976 179 2S 0.02472 0.00399 -0.03063 0.06995 0.04599 180 19 H 1S -0.02811 0.00992 0.00380 -0.04387 -0.05137 181 2S -0.03297 0.02487 -0.00039 -0.09601 -0.05570 182 20 H 1S 0.00538 -0.01953 -0.00854 -0.01187 0.00795 183 2S 0.00722 -0.03566 -0.01618 -0.03078 0.00730 184 21 H 1S -0.01362 0.02039 0.00124 0.02039 -0.02749 185 2S -0.01227 0.04795 0.01066 0.04124 -0.03278 186 22 H 1S 0.00839 0.02437 -0.00437 -0.00382 -0.00715 187 2S 0.00790 0.03233 -0.01229 -0.00477 -0.00385 188 23 H 1S -0.01923 -0.00780 0.00217 0.03480 -0.03973 189 2S -0.02578 0.00589 0.01067 0.08286 -0.04434 101 102 103 104 105 101 3PX 0.13463 102 3PY 0.02086 0.05435 103 3PZ 0.05102 0.00138 0.08684 104 4XX -0.00215 -0.00209 -0.00292 0.00127 105 4YY -0.00070 0.00642 -0.00124 -0.00040 0.00185 106 4ZZ 0.00300 -0.00273 0.00383 0.00022 -0.00083 107 4XY -0.00336 -0.00166 0.00000 0.00012 -0.00016 108 4XZ 0.00247 0.00207 0.00273 -0.00009 0.00034 109 4YZ 0.00016 0.00083 -0.00367 0.00033 -0.00008 110 10 C 1S -0.00123 0.01122 -0.01451 0.00275 0.00162 111 2S 0.00106 -0.02912 0.03846 -0.00570 -0.00338 112 2PX 0.13410 0.01797 0.08763 -0.00646 -0.00018 113 2PY 0.00034 -0.00607 0.07189 -0.00276 -0.01232 114 2PZ 0.05745 0.06275 -0.04949 0.00710 0.00174 115 3S -0.00533 -0.01665 0.00408 -0.00163 -0.00546 116 3PX 0.08770 0.01809 0.04370 -0.00327 -0.00019 117 3PY 0.01721 0.00192 0.04172 -0.00219 -0.00297 118 3PZ 0.03950 0.01563 0.00709 0.00056 0.00071 119 4XX 0.00206 0.00127 -0.00047 0.00031 -0.00004 120 4YY 0.00142 0.00390 -0.00120 -0.00012 0.00096 121 4ZZ -0.00442 -0.00289 -0.00262 0.00007 -0.00069 122 4XY 0.00489 -0.00013 0.00336 -0.00022 0.00013 123 4XZ -0.00561 -0.00002 -0.00237 0.00014 0.00045 124 4YZ 0.00132 -0.00060 -0.00332 0.00052 -0.00038 125 11 C 1S -0.00155 -0.00343 0.00615 0.00018 -0.00185 126 2S 0.00071 0.00954 -0.01691 -0.00032 0.00428 127 2PX -0.03302 0.01632 -0.02827 0.00004 -0.00018 128 2PY 0.01267 -0.00509 -0.02793 -0.00146 0.00989 129 2PZ -0.01349 -0.00176 0.01869 0.00054 -0.00143 130 3S 0.02004 0.02323 0.02044 -0.00182 0.00641 131 3PX -0.02961 0.00540 -0.01331 0.00032 -0.00066 132 3PY 0.02142 0.00733 0.00759 -0.00178 0.00506 133 3PZ -0.02114 0.00344 -0.02030 0.00101 -0.00003 134 4XX -0.00118 0.00002 -0.00014 0.00010 -0.00018 135 4YY -0.00133 -0.00120 -0.00025 -0.00014 -0.00003 136 4ZZ 0.00192 -0.00061 0.00243 0.00001 -0.00025 137 4XY 0.00702 0.00063 0.00475 -0.00025 -0.00002 138 4XZ 0.00233 0.00008 -0.00025 -0.00002 0.00012 139 4YZ 0.00235 0.00322 -0.00246 0.00016 0.00015 140 12 C 1S -0.00343 -0.01020 -0.00252 -0.00044 -0.00079 141 2S 0.00831 0.00626 0.00976 -0.00028 0.00055 142 2PX -0.09454 -0.00784 -0.02864 0.00117 -0.00142 143 2PY 0.02863 -0.01047 0.01663 -0.00089 0.00117 144 2PZ -0.04063 0.02200 -0.04660 0.00130 -0.00176 145 3S 0.01186 0.00696 -0.00804 0.00016 0.00059 146 3PX -0.08217 -0.00690 -0.03534 0.00161 -0.00113 147 3PY 0.00690 -0.01224 -0.00961 0.00008 -0.00026 148 3PZ -0.03536 0.00961 -0.03038 0.00069 -0.00130 149 4XX 0.00161 -0.00008 0.00069 0.00004 -0.00005 150 4YY -0.00113 0.00026 -0.00130 -0.00005 0.00037 151 4ZZ -0.00100 0.00042 0.00006 0.00011 -0.00018 152 4XY -0.00039 0.00061 0.00088 -0.00008 0.00010 153 4XZ -0.00136 0.00046 -0.00148 0.00005 0.00001 154 4YZ 0.00057 0.00084 -0.00190 0.00002 0.00011 155 13 C 1S 0.00005 -0.00297 -0.00497 0.00045 -0.00142 156 2S -0.00390 0.00873 0.00965 -0.00095 0.00320 157 2PX 0.01465 0.02169 -0.02706 0.00047 -0.00069 158 2PY -0.01498 0.01262 0.01785 -0.00243 0.00808 159 2PZ -0.00689 -0.01256 0.01019 -0.00109 0.00084 160 3S 0.02907 0.02682 0.03635 -0.00265 0.00575 161 3PX 0.00962 0.01197 -0.01674 -0.00002 0.00023 162 3PY -0.00004 0.01614 0.01327 -0.00159 0.00556 163 3PZ -0.00018 -0.00304 0.01048 -0.00061 0.00032 164 4XX 0.00402 0.00000 0.00058 -0.00003 -0.00010 165 4YY -0.00173 -0.00037 -0.00042 0.00006 0.00009 166 4ZZ -0.00215 0.00033 -0.00125 0.00010 -0.00023 167 4XY -0.00167 -0.00002 0.00246 0.00019 0.00016 168 4XZ 0.00002 0.00076 -0.00127 0.00006 -0.00006 169 4YZ 0.00205 -0.00053 -0.00114 0.00022 -0.00012 170 14 H 1S -0.02695 -0.01210 0.00691 0.00852 -0.00239 171 2S -0.04469 -0.01397 -0.00200 0.00744 -0.00166 172 15 H 1S -0.00247 0.08502 -0.01082 -0.00811 0.01662 173 2S 0.00817 0.07297 0.00331 -0.00547 0.01575 174 16 H 1S -0.00886 0.00887 -0.00707 0.00003 0.00087 175 2S -0.02052 0.00299 -0.01989 0.00000 0.00156 176 17 H 1S -0.00148 0.00439 -0.00934 0.00148 -0.00152 177 2S -0.01139 0.00183 -0.01853 0.00239 -0.00248 178 18 H 1S 0.00070 -0.00618 0.02891 -0.00008 -0.00252 179 2S 0.00683 -0.01433 0.04556 -0.00094 -0.00366 180 19 H 1S -0.00537 0.00706 -0.01815 0.00273 -0.00556 181 2S -0.00628 0.00967 -0.03605 0.00426 -0.00527 182 20 H 1S -0.02138 0.00249 -0.01044 0.00033 -0.00020 183 2S -0.03645 0.00298 -0.02162 0.00129 -0.00042 184 21 H 1S 0.02254 0.01069 0.00691 0.00073 -0.00119 185 2S 0.04296 0.01627 0.02355 -0.00068 -0.00045 186 22 H 1S 0.02215 0.00996 -0.01261 -0.00032 -0.00102 187 2S 0.02882 0.00250 -0.01211 -0.00043 -0.00202 188 23 H 1S 0.00862 -0.00045 0.01725 -0.00315 -0.00269 189 2S 0.02830 0.00504 0.03714 -0.00458 -0.00207 106 107 108 109 110 106 4ZZ 0.00134 107 4XY 0.00014 0.00038 108 4XZ 0.00007 -0.00002 0.00090 109 4YZ -0.00006 -0.00024 -0.00012 0.00071 110 10 C 1S -0.00434 -0.00115 0.00132 0.00435 2.05282 111 2S 0.00759 0.00233 -0.00236 -0.00871 -0.06255 112 2PX 0.00511 -0.00459 0.01200 -0.00392 -0.00141 113 2PY 0.00900 -0.00024 -0.00173 0.00306 -0.00097 114 2PZ 0.00394 -0.00386 0.00221 0.00980 -0.00131 115 3S 0.00806 0.00182 -0.00125 -0.00542 -0.15830 116 3PX 0.00416 -0.00308 0.00836 -0.00080 0.00113 117 3PY 0.00397 0.00027 0.00080 -0.00011 -0.00251 118 3PZ 0.00237 -0.00168 0.00240 0.00183 -0.00983 119 4XX -0.00013 -0.00014 0.00008 0.00041 -0.01240 120 4YY -0.00047 -0.00005 0.00026 -0.00008 -0.01693 121 4ZZ 0.00016 0.00002 -0.00040 0.00032 -0.01781 122 4XY -0.00017 0.00001 -0.00009 -0.00014 0.00134 123 4XZ -0.00046 0.00021 0.00017 -0.00007 0.00350 124 4YZ 0.00038 0.00005 -0.00030 0.00039 -0.00175 125 11 C 1S 0.00103 -0.00017 -0.00042 0.00123 0.01657 126 2S -0.00218 0.00048 0.00068 -0.00226 -0.03200 127 2PX 0.00229 -0.00264 0.00707 -0.00037 -0.00533 128 2PY -0.00349 0.00132 0.00076 -0.00718 -0.07761 129 2PZ 0.00131 -0.00153 0.00333 0.00062 -0.00240 130 3S -0.00234 0.00039 0.00340 -0.00410 -0.00528 131 3PX 0.00169 -0.00147 0.00530 -0.00031 -0.00337 132 3PY -0.00134 0.00021 0.00078 -0.00249 -0.01369 133 3PZ -0.00003 -0.00093 0.00191 0.00173 0.00238 134 4XX 0.00002 -0.00005 -0.00005 0.00020 0.00227 135 4YY 0.00017 0.00007 -0.00008 -0.00038 -0.00698 136 4ZZ 0.00009 0.00001 0.00001 0.00028 0.00297 137 4XY 0.00023 -0.00017 0.00047 -0.00009 0.00004 138 4XZ 0.00001 0.00005 0.00007 -0.00005 -0.00043 139 4YZ 0.00012 -0.00015 0.00009 0.00029 -0.00025 140 12 C 1S -0.00044 -0.00018 -0.00002 -0.00037 -0.00341 141 2S -0.00001 0.00039 -0.00047 0.00055 0.00799 142 2PX -0.00073 -0.00017 -0.00135 -0.00098 -0.00012 143 2PY -0.00036 0.00082 -0.00009 0.00066 0.01144 144 2PZ 0.00002 -0.00109 -0.00096 0.00218 0.00945 145 3S 0.00039 0.00050 -0.00045 0.00199 0.00707 146 3PX -0.00100 0.00039 -0.00136 -0.00057 -0.00155 147 3PY -0.00042 0.00061 -0.00046 0.00084 0.00344 148 3PZ 0.00006 -0.00089 -0.00148 0.00190 0.00614 149 4XX 0.00011 0.00008 0.00005 -0.00002 0.00018 150 4YY -0.00018 -0.00010 0.00001 -0.00011 -0.00185 151 4ZZ 0.00007 0.00000 0.00011 0.00007 0.00103 152 4XY 0.00000 -0.00018 0.00011 0.00008 0.00017 153 4XZ 0.00011 -0.00011 0.00039 0.00003 -0.00043 154 4YZ -0.00007 0.00008 -0.00003 -0.00021 -0.00122 155 13 C 1S 0.00046 0.00079 -0.00011 -0.00080 -0.00268 156 2S -0.00115 -0.00142 0.00021 0.00154 0.00477 157 2PX 0.00134 0.00048 0.00108 -0.00075 -0.00575 158 2PY -0.00240 -0.00547 0.00207 0.00493 0.00392 159 2PZ -0.00022 -0.00059 -0.00078 0.00059 0.00545 160 3S -0.00201 -0.00197 0.00035 0.00156 0.01276 161 3PX 0.00031 0.00015 0.00028 -0.00036 -0.00400 162 3PY -0.00155 -0.00250 0.00257 0.00195 0.00322 163 3PZ 0.00032 -0.00042 -0.00025 0.00007 0.00300 164 4XX 0.00014 0.00020 0.00013 -0.00011 -0.00003 165 4YY -0.00005 -0.00026 -0.00024 0.00023 -0.00013 166 4ZZ 0.00002 0.00012 -0.00004 -0.00014 -0.00007 167 4XY -0.00019 0.00005 0.00006 -0.00017 -0.00012 168 4XZ 0.00004 0.00001 0.00006 -0.00001 -0.00034 169 4YZ -0.00025 -0.00011 -0.00007 0.00011 0.00016 170 14 H 1S -0.00292 0.00078 -0.00298 -0.00156 0.00146 171 2S -0.00322 0.00205 -0.00037 -0.00201 0.00149 172 15 H 1S -0.01016 -0.00237 0.00185 -0.00064 0.01202 173 2S -0.00812 -0.00162 0.00344 -0.00083 0.01330 174 16 H 1S -0.00035 -0.00061 0.00011 -0.00036 -0.00834 175 2S -0.00131 -0.00078 -0.00002 -0.00046 -0.01169 176 17 H 1S -0.00049 0.00075 -0.00039 -0.00062 -0.00055 177 2S -0.00056 0.00054 -0.00039 -0.00067 -0.00112 178 18 H 1S 0.00052 -0.00010 0.00007 0.00104 0.01228 179 2S 0.00154 -0.00001 0.00003 0.00036 0.01412 180 19 H 1S 0.00659 -0.00010 -0.00402 0.00406 -0.06047 181 2S 0.00408 -0.00095 -0.00382 0.00629 -0.01307 182 20 H 1S -0.00034 -0.00021 -0.00086 -0.00012 -0.00026 183 2S -0.00109 -0.00013 -0.00197 -0.00006 -0.00046 184 21 H 1S 0.00145 -0.00043 0.00289 -0.00033 -0.00109 185 2S 0.00205 -0.00066 0.00206 -0.00099 -0.00149 186 22 H 1S 0.00150 0.00086 0.00039 -0.00054 -0.00129 187 2S 0.00252 0.00114 0.00120 -0.00035 -0.00202 188 23 H 1S 0.00876 0.00196 -0.00197 -0.00112 -0.00765 189 2S 0.00871 0.00230 0.00142 -0.00287 -0.01117 111 112 113 114 115 111 2S 0.32755 112 2PX 0.00251 0.35513 113 2PY -0.00036 0.00138 0.41443 114 2PZ -0.00543 -0.03124 -0.00023 0.40213 115 3S 0.24228 0.00294 -0.01317 0.04226 0.23665 116 3PX -0.00313 0.21936 0.01073 0.03523 0.00655 117 3PY 0.01345 0.02697 0.13648 0.00082 -0.00804 118 3PZ 0.03047 0.04205 0.01215 0.12269 0.02201 119 4XX -0.01304 0.00071 0.00285 0.00347 -0.00858 120 4YY -0.00309 0.00128 -0.01322 0.00404 -0.00280 121 4ZZ -0.00165 -0.00663 0.01343 -0.00166 0.00017 122 4XY -0.00254 0.00125 -0.00160 -0.00728 -0.00508 123 4XZ -0.00742 -0.00288 -0.00738 -0.00687 -0.00602 124 4YZ 0.00281 -0.00873 0.00074 0.01436 0.00535 125 11 C 1S -0.03200 -0.00530 0.07761 -0.00243 -0.00528 126 2S 0.05429 0.00506 -0.16009 0.00893 0.03318 127 2PX 0.00511 0.15915 -0.00483 0.06111 0.06258 128 2PY 0.16009 0.00472 -0.31360 0.00722 0.12721 129 2PZ 0.00886 0.06111 -0.00709 0.03628 -0.01569 130 3S 0.03319 0.06255 -0.12723 -0.01564 -0.00850 131 3PX 0.00533 0.10964 0.00896 0.03491 0.03448 132 3PY 0.04242 0.01071 -0.09234 0.00478 0.01714 133 3PZ -0.01065 0.02028 -0.02056 0.04577 0.00083 134 4XX -0.00499 -0.00125 0.00696 0.00063 -0.00356 135 4YY 0.01226 -0.00003 -0.00598 -0.00109 0.01150 136 4ZZ -0.00672 -0.00035 0.01109 -0.00035 -0.00851 137 4XY -0.00009 0.01330 0.00061 -0.00048 -0.00172 138 4XZ 0.00120 0.00055 -0.00204 0.00043 0.00212 139 4YZ -0.00027 -0.00001 0.00123 0.01310 0.00433 140 12 C 1S 0.00805 0.00517 -0.01241 -0.00307 -0.00219 141 2S -0.01931 -0.01248 0.03303 0.00919 -0.01801 142 2PX -0.00051 -0.02110 0.00145 -0.00882 0.00516 143 2PY -0.02691 -0.00683 0.03369 0.00518 -0.08498 144 2PZ -0.03037 -0.01519 0.03576 0.01473 0.04253 145 3S -0.01922 -0.03006 0.02492 0.04787 -0.00699 146 3PX 0.00071 -0.03303 -0.01267 -0.01348 0.02003 147 3PY -0.00954 -0.01633 -0.00508 0.00177 -0.02323 148 3PZ -0.01690 -0.02826 0.02795 0.01868 0.02045 149 4XX -0.00032 0.00004 0.00146 0.00054 -0.00182 150 4YY 0.00428 -0.00018 -0.00989 -0.00142 0.00642 151 4ZZ -0.00218 0.00229 0.00349 0.00131 -0.00234 152 4XY -0.00048 0.00265 0.00131 0.00153 -0.00039 153 4XZ 0.00068 0.00707 -0.00076 0.00333 0.00340 154 4YZ 0.00226 0.00036 -0.00717 -0.00061 0.00410 155 13 C 1S 0.00519 0.00449 -0.00370 -0.00385 0.01311 156 2S -0.00902 -0.01317 0.00692 0.00531 -0.02268 157 2PX 0.00900 0.01474 -0.01711 -0.00024 0.06529 158 2PY -0.00924 0.01092 -0.01169 0.02808 -0.01719 159 2PZ -0.01011 -0.01766 0.01849 -0.00080 -0.04683 160 3S -0.02471 -0.01191 0.02744 0.02150 -0.06191 161 3PX 0.00652 0.00232 -0.02113 0.00157 0.03592 162 3PY -0.00783 0.02238 -0.00753 0.02812 -0.01390 163 3PZ -0.00543 0.00004 0.01412 0.00022 -0.02412 164 4XX 0.00016 0.00104 0.00096 0.00004 -0.00046 165 4YY 0.00028 -0.00171 -0.00189 0.00034 0.00085 166 4ZZ -0.00015 0.00005 0.00125 -0.00056 0.00166 167 4XY 0.00054 -0.00063 -0.00033 -0.00079 -0.00174 168 4XZ 0.00061 0.00073 -0.00126 0.00051 0.00293 169 4YZ -0.00069 -0.00022 -0.00093 0.00099 -0.00025 170 14 H 1S -0.00211 -0.03906 -0.00246 -0.01314 -0.01503 171 2S -0.00233 -0.03687 0.00133 -0.01423 -0.01376 172 15 H 1S -0.02505 0.00097 -0.03529 0.02660 -0.05395 173 2S -0.02557 0.00977 -0.07176 0.04541 -0.05132 174 16 H 1S 0.01853 0.00155 -0.03521 -0.00163 0.05321 175 2S 0.02553 -0.00348 -0.06912 -0.01168 0.05940 176 17 H 1S 0.00024 -0.00220 -0.00239 -0.00167 0.01612 177 2S 0.00004 0.00425 -0.00404 0.00327 0.02477 178 18 H 1S -0.02561 0.00302 0.04306 -0.02282 -0.06017 179 2S -0.02480 0.01688 0.08408 -0.04850 -0.06559 180 19 H 1S 0.11438 -0.10762 0.13138 0.20429 0.11162 181 2S 0.02614 -0.10357 0.11580 0.18744 0.05136 182 20 H 1S -0.00090 -0.01476 -0.00167 -0.00641 0.00977 183 2S -0.00318 -0.04093 -0.01069 -0.01041 0.01501 184 21 H 1S 0.00302 0.02317 0.00384 0.00498 0.00797 185 2S 0.00769 0.03344 0.00294 -0.00292 0.00758 186 22 H 1S 0.00195 0.00672 0.00025 -0.00058 0.02356 187 2S 0.00358 0.02593 0.00482 0.00548 0.02297 188 23 H 1S 0.01861 0.02815 0.01506 -0.01741 0.02092 189 2S 0.02683 0.07206 0.02253 -0.02838 0.02508 116 117 118 119 120 116 3PX 0.14685 117 3PY 0.02136 0.05806 118 3PZ 0.04328 0.01310 0.05815 119 4XX 0.00095 0.00047 0.00024 0.00073 120 4YY 0.00121 -0.00303 0.00086 0.00012 0.00115 121 4ZZ -0.00369 0.00273 -0.00117 0.00023 -0.00055 122 4XY -0.00039 0.00047 -0.00152 0.00013 0.00010 123 4XZ -0.00244 -0.00263 -0.00329 0.00011 0.00028 124 4YZ -0.00323 -0.00013 0.00261 0.00002 -0.00006 125 11 C 1S -0.00336 0.01369 0.00238 0.00227 -0.00698 126 2S 0.00531 -0.04243 -0.01063 -0.00499 0.01226 127 2PX 0.10963 -0.01076 0.02029 -0.00126 -0.00002 128 2PY -0.00901 -0.09233 0.02061 -0.00696 0.00598 129 2PZ 0.03492 -0.00472 0.04576 0.00064 -0.00110 130 3S 0.03449 -0.01715 0.00084 -0.00356 0.01149 131 3PX 0.07523 -0.00231 0.01979 -0.00082 -0.00057 132 3PY 0.00229 -0.01732 0.01294 -0.00164 0.00273 133 3PZ 0.01979 -0.01293 0.01828 0.00021 0.00085 134 4XX -0.00081 0.00164 0.00021 0.00030 -0.00045 135 4YY -0.00057 -0.00273 0.00085 -0.00045 -0.00015 136 4ZZ 0.00037 0.00483 0.00040 0.00033 -0.00011 137 4XY 0.00840 0.00184 0.00254 0.00007 0.00013 138 4XZ 0.00081 -0.00050 0.00078 0.00002 -0.00013 139 4YZ 0.00212 -0.00016 0.00298 0.00010 0.00007 140 12 C 1S -0.00079 -0.00504 0.00764 -0.00014 -0.00101 141 2S -0.00485 0.01555 -0.00396 0.00036 0.00208 142 2PX -0.02907 -0.01319 -0.01655 -0.00090 -0.00238 143 2PY 0.00006 0.04884 -0.00309 0.00028 0.00429 144 2PZ 0.00315 -0.01169 -0.04322 -0.00089 0.00262 145 3S -0.00548 0.01195 0.00647 0.00071 0.00178 146 3PX -0.02962 -0.02142 -0.02112 -0.00118 -0.00133 147 3PY -0.00540 0.00733 -0.00345 -0.00002 0.00120 148 3PZ -0.01332 -0.00760 -0.02029 -0.00014 -0.00025 149 4XX 0.00032 0.00178 0.00101 0.00010 -0.00014 150 4YY -0.00066 -0.00506 -0.00003 -0.00018 -0.00003 151 4ZZ 0.00169 0.00134 -0.00003 0.00002 0.00017 152 4XY 0.00147 0.00021 0.00093 0.00005 -0.00007 153 4XZ 0.00530 -0.00078 0.00191 -0.00005 -0.00008 154 4YZ 0.00031 -0.00249 -0.00173 -0.00019 0.00038 155 13 C 1S 0.00380 -0.00348 -0.00236 -0.00035 -0.00016 156 2S -0.00985 0.00517 0.00299 0.00054 0.00029 157 2PX 0.02458 -0.01161 -0.01823 -0.00036 0.00029 158 2PY 0.01252 -0.00779 0.01600 -0.00008 0.00184 159 2PZ -0.01385 0.02514 0.00412 0.00076 -0.00088 160 3S -0.01097 0.02381 0.01168 0.00171 0.00200 161 3PX 0.00870 -0.01073 -0.01061 -0.00035 0.00052 162 3PY 0.01970 0.00107 0.01567 0.00007 0.00223 163 3PZ -0.00261 0.01506 0.00319 0.00046 -0.00037 164 4XX 0.00163 0.00205 0.00065 0.00006 0.00001 165 4YY -0.00143 -0.00180 0.00018 0.00000 -0.00009 166 4ZZ -0.00045 -0.00058 -0.00151 -0.00007 0.00003 167 4XY -0.00133 0.00012 0.00093 -0.00001 0.00007 168 4XZ 0.00088 -0.00124 -0.00014 -0.00001 -0.00004 169 4YZ -0.00013 -0.00139 0.00026 0.00005 -0.00002 170 14 H 1S -0.03448 -0.00226 -0.00078 0.00050 0.00001 171 2S -0.02833 -0.00082 -0.00003 0.00001 0.00008 172 15 H 1S 0.00253 -0.00018 0.01405 -0.00033 0.00812 173 2S 0.00958 -0.00649 0.02119 0.00003 0.00887 174 16 H 1S -0.00062 -0.03275 0.00183 -0.00046 -0.00128 175 2S -0.00551 -0.04660 -0.00342 -0.00112 -0.00111 176 17 H 1S -0.00419 -0.01296 -0.00566 -0.00017 0.00009 177 2S 0.00014 -0.01710 -0.00732 -0.00039 -0.00010 178 18 H 1S -0.00164 0.01990 0.00235 0.00081 0.00186 179 2S 0.00208 0.03591 0.00208 0.00147 -0.00152 180 19 H 1S -0.03750 0.03857 0.06087 -0.00204 -0.00397 181 2S -0.03641 0.02571 0.04162 0.00088 -0.00347 182 20 H 1S -0.01278 -0.00786 -0.00834 -0.00030 -0.00033 183 2S -0.03175 -0.01640 -0.01832 -0.00041 -0.00052 184 21 H 1S 0.01782 0.01074 0.00166 0.00048 0.00024 185 2S 0.02039 0.01380 0.00012 0.00043 0.00047 186 22 H 1S 0.01369 0.00497 -0.00837 0.00027 -0.00023 187 2S 0.02956 0.00938 0.00073 0.00023 -0.00045 188 23 H 1S 0.01982 0.02578 -0.00545 -0.00086 0.00025 189 2S 0.04660 0.03336 -0.00235 -0.00103 0.00042 121 122 123 124 125 121 4ZZ 0.00110 122 4XY -0.00021 0.00077 123 4XZ -0.00017 0.00002 0.00070 124 4YZ 0.00015 -0.00032 -0.00039 0.00134 125 11 C 1S 0.00297 -0.00005 -0.00043 0.00025 2.05282 126 2S -0.00672 0.00010 0.00120 0.00026 -0.06255 127 2PX -0.00035 -0.01329 0.00055 0.00001 -0.00140 128 2PY -0.01109 0.00062 0.00204 0.00121 0.00097 129 2PZ -0.00034 0.00048 0.00042 -0.01310 -0.00131 130 3S -0.00851 0.00173 0.00212 -0.00434 -0.15830 131 3PX 0.00037 -0.00840 0.00081 -0.00212 0.00113 132 3PY -0.00483 0.00185 0.00050 -0.00017 0.00251 133 3PZ 0.00041 -0.00254 0.00078 -0.00298 -0.00983 134 4XX 0.00033 -0.00007 0.00002 -0.00010 -0.01240 135 4YY -0.00011 -0.00013 -0.00013 -0.00006 -0.01693 136 4ZZ 0.00033 0.00030 -0.00007 0.00003 -0.01781 137 4XY -0.00030 0.00034 -0.00017 -0.00044 -0.00134 138 4XZ -0.00007 0.00017 0.00000 0.00026 0.00350 139 4YZ -0.00003 -0.00044 -0.00026 0.00091 0.00175 140 12 C 1S -0.00001 0.00018 0.00027 -0.00211 0.01820 141 2S -0.00008 -0.00030 -0.00062 0.00444 -0.03388 142 2PX 0.00204 -0.00906 0.00203 -0.00466 0.01245 143 2PY -0.00059 0.00091 -0.00086 0.00633 -0.03916 144 2PZ 0.00258 -0.00719 -0.00004 0.00605 -0.06920 145 3S 0.00061 -0.00033 -0.00094 0.00699 -0.01204 146 3PX 0.00192 -0.00702 0.00233 -0.00235 -0.00123 147 3PY 0.00061 0.00063 -0.00008 0.00322 -0.01123 148 3PZ 0.00243 -0.00475 -0.00025 0.00246 -0.01450 149 4XX 0.00001 0.00025 -0.00002 -0.00016 0.00275 150 4YY -0.00025 0.00002 0.00012 -0.00015 0.00161 151 4ZZ 0.00009 -0.00023 0.00001 -0.00012 -0.00434 152 4XY -0.00001 -0.00017 -0.00005 -0.00015 0.00115 153 4XZ 0.00001 -0.00047 0.00007 -0.00009 0.00132 154 4YZ -0.00028 -0.00009 0.00005 0.00029 -0.00436 155 13 C 1S 0.00006 -0.00019 0.00011 0.00014 -0.00306 156 2S -0.00012 0.00042 -0.00015 -0.00067 0.00645 157 2PX -0.00036 0.00099 -0.00019 0.00117 -0.00664 158 2PY -0.00130 -0.00100 0.00036 0.00007 -0.00144 159 2PZ 0.00025 0.00074 -0.00048 -0.00095 0.01299 160 3S -0.00190 0.00316 -0.00127 -0.00103 0.00807 161 3PX -0.00053 0.00054 -0.00016 0.00135 -0.00507 162 3PY -0.00173 -0.00070 0.00043 0.00022 -0.00350 163 3PZ -0.00022 0.00025 -0.00037 -0.00098 0.00772 164 4XX -0.00005 0.00043 -0.00007 0.00011 0.00040 165 4YY 0.00003 -0.00006 0.00001 -0.00010 0.00066 166 4ZZ 0.00008 -0.00040 0.00004 0.00011 -0.00193 167 4XY -0.00016 -0.00004 0.00014 -0.00020 0.00036 168 4XZ 0.00002 0.00000 0.00002 -0.00009 0.00028 169 4YZ 0.00011 0.00006 -0.00013 0.00019 -0.00043 170 14 H 1S -0.00025 -0.00095 0.00152 -0.00018 -0.00129 171 2S 0.00050 -0.00208 0.00261 -0.00056 -0.00201 172 15 H 1S -0.00390 0.00110 0.00250 -0.00540 -0.00834 173 2S -0.00647 0.00127 0.00293 -0.00316 -0.01169 174 16 H 1S -0.00063 -0.00001 0.00045 -0.00187 0.01202 175 2S -0.00081 -0.00060 0.00118 -0.00241 0.01330 176 17 H 1S 0.00061 -0.00118 0.00007 0.00062 -0.00765 177 2S 0.00099 -0.00307 0.00015 0.00105 -0.01117 178 18 H 1S 0.00087 0.00413 0.00003 -0.00776 -0.06047 179 2S 0.00200 0.00449 -0.00047 -0.00806 -0.01307 180 19 H 1S 0.00567 -0.00595 -0.00814 0.01198 0.01228 181 2S 0.00600 -0.00552 -0.00607 0.01153 0.01412 182 20 H 1S 0.00053 -0.00141 0.00031 -0.00024 -0.00109 183 2S 0.00087 -0.00233 0.00077 0.00016 -0.00149 184 21 H 1S -0.00076 0.00114 -0.00097 0.00011 -0.00026 185 2S -0.00211 0.00285 -0.00166 -0.00013 -0.00046 186 22 H 1S 0.00005 0.00205 -0.00071 0.00073 0.00146 187 2S 0.00039 0.00214 -0.00074 0.00096 0.00149 188 23 H 1S -0.00164 0.00075 0.00061 -0.00052 -0.00054 189 2S -0.00286 0.00152 0.00015 -0.00176 -0.00112 126 127 128 129 130 126 2S 0.32755 127 2PX 0.00251 0.35513 128 2PY 0.00036 -0.00138 0.41443 129 2PZ -0.00543 -0.03124 0.00023 0.40213 130 3S 0.24228 0.00293 0.01318 0.04226 0.23665 131 3PX -0.00314 0.21934 -0.01074 0.03524 0.00655 132 3PY -0.01344 -0.02697 0.13648 -0.00084 0.00804 133 3PZ 0.03048 0.04206 -0.01217 0.12270 0.02201 134 4XX -0.01304 0.00071 -0.00285 0.00347 -0.00858 135 4YY -0.00310 0.00129 0.01322 0.00402 -0.00281 136 4ZZ -0.00165 -0.00664 -0.01343 -0.00165 0.00017 137 4XY 0.00254 -0.00125 -0.00158 0.00728 0.00508 138 4XZ -0.00742 -0.00287 0.00738 -0.00688 -0.00603 139 4YZ -0.00281 0.00873 0.00072 -0.01436 -0.00534 140 12 C 1S -0.03656 -0.01014 0.03661 0.07343 0.00947 141 2S 0.06338 0.01977 -0.07639 -0.14773 0.01599 142 2PX -0.02883 0.18257 0.00830 0.12410 -0.01393 143 2PY 0.07812 -0.00833 -0.05071 -0.15368 0.09104 144 2PZ 0.14401 0.15731 -0.15695 -0.18245 0.06286 145 3S 0.03990 0.00226 -0.05282 -0.16228 -0.02057 146 3PX 0.00106 0.13408 -0.00034 0.05746 -0.00534 147 3PY 0.02914 -0.01797 -0.00612 -0.06279 0.01666 148 3PZ 0.03845 0.08764 -0.07193 -0.04942 0.00406 149 4XX -0.00570 -0.00646 0.00277 0.00710 -0.00163 150 4YY -0.00337 -0.00018 0.01232 0.00173 -0.00546 151 4ZZ 0.00758 0.00511 -0.00900 0.00395 0.00805 152 4XY -0.00233 0.00460 -0.00024 0.00386 -0.00182 153 4XZ -0.00235 0.01200 0.00173 0.00221 -0.00124 154 4YZ 0.00871 0.00392 0.00304 -0.00980 0.00543 155 13 C 1S 0.00583 0.00800 -0.00177 -0.01007 0.00445 156 2S -0.01548 -0.01868 0.00611 0.02653 -0.01031 157 2PX 0.01795 -0.01460 -0.00155 -0.04033 -0.01307 158 2PY 0.00333 0.00706 0.00385 -0.00503 -0.01034 159 2PZ -0.03365 -0.02310 0.01221 0.03952 -0.02963 160 3S -0.01543 -0.07164 -0.00863 0.03256 0.01324 161 3PX 0.01253 -0.00727 0.01112 -0.03981 -0.00856 162 3PY 0.00782 0.01742 0.00437 -0.01673 0.00848 163 3PZ -0.01717 -0.00500 0.00145 0.02932 -0.00548 164 4XX -0.00111 -0.00870 0.00081 -0.00240 -0.00076 165 4YY -0.00161 -0.00031 0.00172 0.00373 -0.00258 166 4ZZ 0.00383 0.00968 -0.00409 -0.00456 0.00336 167 4XY -0.00095 0.00075 0.00158 0.00273 0.00144 168 4XZ -0.00057 -0.00042 0.00098 0.00335 -0.00060 169 4YZ 0.00131 -0.00132 -0.00071 -0.00276 0.00064 170 14 H 1S 0.00195 0.00672 -0.00025 -0.00058 0.02356 171 2S 0.00358 0.02592 -0.00482 0.00548 0.02298 172 15 H 1S 0.01854 0.00155 0.03521 -0.00165 0.05321 173 2S 0.02553 -0.00346 0.06911 -0.01171 0.05940 174 16 H 1S -0.02505 0.00097 0.03530 0.02658 -0.05395 175 2S -0.02557 0.00978 0.07178 0.04538 -0.05132 176 17 H 1S 0.01861 0.02815 -0.01507 -0.01741 0.02092 177 2S 0.02683 0.07205 -0.02256 -0.02837 0.02508 178 18 H 1S 0.11438 -0.10766 -0.13126 0.20434 0.11163 179 2S 0.02614 -0.10360 -0.11569 0.18749 0.05136 180 19 H 1S -0.02561 0.00301 -0.04307 -0.02280 -0.06018 181 2S -0.02480 0.01685 -0.08410 -0.04847 -0.06559 182 20 H 1S 0.00302 0.02316 -0.00384 0.00498 0.00797 183 2S 0.00769 0.03344 -0.00295 -0.00292 0.00757 184 21 H 1S -0.00090 -0.01477 0.00167 -0.00642 0.00977 185 2S -0.00318 -0.04093 0.01070 -0.01042 0.01500 186 22 H 1S -0.00211 -0.03906 0.00247 -0.01314 -0.01502 187 2S -0.00233 -0.03687 -0.00132 -0.01423 -0.01375 188 23 H 1S 0.00024 -0.00220 0.00239 -0.00167 0.01612 189 2S 0.00003 0.00424 0.00404 0.00327 0.02477 131 132 133 134 135 131 3PX 0.14684 132 3PY -0.02136 0.05806 133 3PZ 0.04328 -0.01311 0.05817 134 4XX 0.00095 -0.00047 0.00024 0.00073 135 4YY 0.00122 0.00303 0.00086 0.00012 0.00115 136 4ZZ -0.00369 -0.00273 -0.00117 0.00023 -0.00055 137 4XY 0.00039 0.00047 0.00152 -0.00013 -0.00010 138 4XZ -0.00244 0.00263 -0.00329 0.00011 0.00028 139 4YZ 0.00323 -0.00014 -0.00261 -0.00002 0.00007 140 12 C 1S 0.00716 0.00664 0.00572 0.00197 0.00121 141 2S -0.00751 -0.01373 -0.03328 -0.00391 -0.00332 142 2PX 0.12109 -0.00599 0.06020 0.00459 0.00045 143 2PY -0.02352 0.00954 -0.05156 -0.00269 -0.01327 144 2PZ 0.07213 -0.08829 -0.01035 -0.00489 -0.00352 145 3S -0.01951 -0.00713 -0.03123 -0.00338 -0.00244 146 3PX 0.08769 -0.01722 0.03951 0.00206 0.00142 147 3PY -0.01810 0.00191 -0.01565 -0.00127 -0.00390 148 3PZ 0.04370 -0.04173 0.00712 -0.00047 -0.00119 149 4XX -0.00327 0.00219 0.00056 0.00031 -0.00012 150 4YY -0.00019 0.00297 0.00071 -0.00004 0.00096 151 4ZZ 0.00416 -0.00397 0.00238 -0.00013 -0.00047 152 4XY 0.00308 0.00027 0.00168 0.00014 0.00005 153 4XZ 0.00835 -0.00080 0.00240 0.00008 0.00026 154 4YZ 0.00080 -0.00012 -0.00183 -0.00041 0.00008 155 13 C 1S 0.00641 -0.00523 -0.00358 -0.00080 0.00084 156 2S -0.01375 0.00969 0.00673 0.00130 -0.00166 157 2PX -0.02222 -0.01511 0.00046 -0.00054 0.00297 158 2PY 0.00645 0.00587 0.00698 -0.00089 0.00122 159 2PZ -0.01982 0.03845 0.01133 0.00258 -0.00318 160 3S -0.04951 0.02284 -0.00727 0.00150 -0.00463 161 3PX -0.01468 -0.00354 -0.00515 -0.00067 0.00173 162 3PY 0.01148 0.00722 0.00016 -0.00085 -0.00016 163 3PZ -0.00460 0.01771 0.00544 0.00143 -0.00177 164 4XX -0.00586 0.00178 -0.00163 -0.00001 -0.00013 165 4YY 0.00027 0.00013 0.00133 0.00005 0.00035 166 4ZZ 0.00567 -0.00314 -0.00042 -0.00011 -0.00012 167 4XY 0.00151 0.00105 -0.00007 0.00001 0.00008 168 4XZ 0.00016 -0.00100 0.00128 0.00005 0.00025 169 4YZ -0.00078 -0.00167 -0.00106 -0.00009 -0.00006 170 14 H 1S 0.01369 -0.00498 -0.00837 0.00027 -0.00023 171 2S 0.02955 -0.00938 0.00073 0.00023 -0.00044 172 15 H 1S -0.00061 0.03275 0.00182 -0.00046 -0.00128 173 2S -0.00550 0.04660 -0.00344 -0.00112 -0.00111 174 16 H 1S 0.00252 0.00018 0.01405 -0.00033 0.00812 175 2S 0.00958 0.00649 0.02118 0.00003 0.00887 176 17 H 1S 0.01981 -0.02578 -0.00544 -0.00086 0.00025 177 2S 0.04659 -0.03337 -0.00234 -0.00103 0.00042 178 18 H 1S -0.03751 -0.03853 0.06089 -0.00203 -0.00399 179 2S -0.03641 -0.02568 0.04163 0.00088 -0.00349 180 19 H 1S -0.00165 -0.01990 0.00236 0.00081 0.00187 181 2S 0.00206 -0.03591 0.00210 0.00146 -0.00151 182 20 H 1S 0.01781 -0.01075 0.00166 0.00048 0.00024 183 2S 0.02038 -0.01381 0.00013 0.00043 0.00047 184 21 H 1S -0.01278 0.00786 -0.00834 -0.00030 -0.00033 185 2S -0.03175 0.01640 -0.01833 -0.00041 -0.00052 186 22 H 1S -0.03448 0.00227 -0.00079 0.00050 0.00001 187 2S -0.02833 0.00083 -0.00004 0.00001 0.00008 188 23 H 1S -0.00418 0.01296 -0.00567 -0.00017 0.00009 189 2S 0.00014 0.01710 -0.00733 -0.00038 -0.00011 136 137 138 139 140 136 4ZZ 0.00110 137 4XY 0.00021 0.00077 138 4XZ -0.00017 -0.00002 0.00070 139 4YZ -0.00015 -0.00032 0.00039 0.00134 140 12 C 1S -0.00362 0.00128 0.00125 -0.00482 2.05494 141 2S 0.00683 -0.00250 -0.00243 0.00897 -0.06108 142 2PX -0.00424 -0.00553 -0.00985 -0.00406 0.00137 143 2PY 0.00905 0.00056 -0.00316 -0.00229 0.00186 144 2PZ -0.00331 -0.00434 -0.00243 0.00891 -0.00409 145 3S 0.00650 -0.00289 0.00011 0.01073 -0.19677 146 3PX -0.00442 -0.00490 -0.00561 -0.00132 0.00513 147 3PY 0.00289 -0.00013 0.00002 -0.00060 -0.00718 148 3PZ -0.00262 -0.00337 -0.00236 0.00332 0.00797 149 4XX 0.00007 0.00022 0.00014 -0.00052 -0.01164 150 4YY -0.00069 -0.00013 0.00045 0.00038 -0.01845 151 4ZZ 0.00016 0.00017 -0.00046 -0.00038 -0.01376 152 4XY -0.00003 0.00001 -0.00021 0.00005 -0.00144 153 4XZ -0.00040 0.00009 0.00017 0.00030 0.00268 154 4YZ -0.00031 -0.00014 0.00007 0.00039 -0.00106 155 13 C 1S -0.00123 0.00009 0.00097 0.00088 0.01244 156 2S 0.00202 -0.00010 -0.00212 -0.00188 -0.02396 157 2PX -0.00498 0.00083 0.00441 0.00293 0.04789 158 2PY -0.00142 0.00141 0.00173 0.00217 0.02373 159 2PZ 0.00490 -0.00066 -0.00494 -0.00269 -0.04594 160 3S 0.00426 0.00151 -0.00276 -0.00347 0.00574 161 3PX -0.00267 -0.00010 0.00257 0.00249 0.00940 162 3PY -0.00012 0.00119 0.00113 0.00223 0.00508 163 3PZ 0.00201 0.00006 -0.00265 -0.00177 -0.00844 164 4XX 0.00034 0.00024 0.00028 -0.00002 -0.00124 165 4YY -0.00027 -0.00006 0.00006 0.00004 0.00066 166 4ZZ -0.00016 -0.00026 -0.00023 0.00020 -0.00153 167 4XY 0.00007 -0.00006 -0.00010 -0.00004 -0.00307 168 4XZ -0.00033 0.00008 0.00020 -0.00006 0.00456 169 4YZ -0.00005 0.00005 0.00018 0.00002 0.00296 170 14 H 1S 0.00005 -0.00205 -0.00071 -0.00073 -0.00199 171 2S 0.00039 -0.00214 -0.00074 -0.00096 -0.00265 172 15 H 1S -0.00063 0.00001 0.00045 0.00187 -0.00248 173 2S -0.00081 0.00060 0.00118 0.00241 -0.00361 174 16 H 1S -0.00390 -0.00110 0.00251 0.00539 -0.05974 175 2S -0.00647 -0.00127 0.00294 0.00315 -0.01318 176 17 H 1S -0.00164 -0.00075 0.00061 0.00052 0.00836 177 2S -0.00286 -0.00152 0.00015 0.00176 0.01324 178 18 H 1S 0.00568 0.00595 -0.00815 -0.01197 0.01303 179 2S 0.00601 0.00552 -0.00608 -0.01152 0.01856 180 19 H 1S 0.00086 -0.00413 0.00003 0.00776 -0.00745 181 2S 0.00199 -0.00449 -0.00047 0.00807 -0.01207 182 20 H 1S -0.00076 -0.00114 -0.00097 -0.00011 0.00589 183 2S -0.00211 -0.00285 -0.00166 0.00013 0.00655 184 21 H 1S 0.00053 0.00141 0.00031 0.00024 -0.00232 185 2S 0.00087 0.00233 0.00077 -0.00015 -0.00405 186 22 H 1S -0.00025 0.00095 0.00152 0.00018 0.00784 187 2S 0.00050 0.00209 0.00261 0.00056 0.01198 188 23 H 1S 0.00061 0.00118 0.00007 -0.00062 -0.00412 189 2S 0.00099 0.00307 0.00015 -0.00105 -0.00540 141 142 143 144 145 141 2S 0.32601 142 2PX 0.00135 0.34893 143 2PY 0.00372 0.01260 0.41140 144 2PZ 0.00570 -0.03322 0.01965 0.39187 145 3S 0.28868 -0.04142 -0.00160 0.00463 0.29353 146 3PX -0.00814 0.20158 -0.02643 0.03980 -0.03134 147 3PY -0.00825 -0.02145 0.13272 0.01205 0.00441 148 3PZ -0.01693 0.04361 -0.00315 0.16553 -0.02127 149 4XX -0.01268 -0.00008 0.00550 -0.00825 -0.01007 150 4YY 0.00165 -0.00443 -0.02175 -0.00236 0.00408 151 4ZZ -0.00746 0.00383 0.00996 0.00778 -0.00795 152 4XY 0.00305 0.00712 -0.00233 -0.00297 0.00191 153 4XZ -0.00572 0.00067 -0.00585 0.00629 -0.00466 154 4YZ 0.00231 -0.00356 0.00097 0.01164 0.00247 155 13 C 1S -0.02357 -0.03606 -0.02996 0.04418 0.00108 156 2S 0.03949 0.07418 0.05498 -0.09019 0.01380 157 2PX -0.10347 -0.10575 -0.09318 0.15611 -0.06878 158 2PY -0.04945 -0.08839 -0.03180 0.07088 -0.03172 159 2PZ 0.09409 0.13908 0.08289 -0.13103 0.09342 160 3S 0.02216 0.05712 0.11776 -0.11986 -0.00960 161 3PX -0.03226 -0.05667 -0.04709 0.07741 -0.01392 162 3PY -0.00883 -0.04979 0.00334 0.03348 -0.00117 163 3PZ 0.03022 0.07260 0.04275 -0.05942 0.02438 164 4XX 0.00155 -0.00791 0.00281 -0.00507 0.00362 165 4YY -0.00219 -0.00160 -0.00987 0.00165 -0.00155 166 4ZZ 0.00226 0.00636 0.00274 0.00848 -0.00027 167 4XY 0.00569 0.00320 -0.00244 -0.00650 0.00384 168 4XZ -0.00898 -0.00379 -0.00622 0.00420 -0.00794 169 4YZ -0.00534 -0.00633 0.00255 0.00393 -0.00518 170 14 H 1S 0.00839 0.02437 0.00437 -0.00382 -0.00714 171 2S 0.00790 0.03233 0.01229 -0.00477 -0.00384 172 15 H 1S 0.00754 -0.00733 0.00905 -0.00837 0.00683 173 2S 0.01354 -0.02065 0.02463 -0.02720 0.01579 174 16 H 1S 0.11313 -0.03574 -0.26354 -0.01516 0.11157 175 2S 0.02654 -0.02587 -0.24291 0.00127 0.03261 176 17 H 1S -0.01923 -0.00781 -0.00215 0.03480 -0.03973 177 2S -0.02578 0.00588 -0.01063 0.08286 -0.04434 178 18 H 1S -0.02811 0.00993 -0.00383 -0.04387 -0.05137 179 2S -0.03297 0.02488 0.00034 -0.09601 -0.05570 180 19 H 1S 0.01733 0.00074 0.01537 0.03355 0.03976 181 2S 0.02472 0.00398 0.03066 0.06994 0.04600 182 20 H 1S -0.01362 0.02038 -0.00124 0.02039 -0.02749 183 2S -0.01226 0.04794 -0.01065 0.04126 -0.03277 184 21 H 1S 0.00538 -0.01954 0.00855 -0.01188 0.00796 185 2S 0.00722 -0.03567 0.01618 -0.03080 0.00730 186 22 H 1S -0.02317 -0.02370 -0.00466 0.01467 -0.01004 187 2S -0.02844 -0.06284 -0.00792 0.01759 -0.00442 188 23 H 1S 0.01082 0.00464 0.01089 -0.01587 0.01433 189 2S 0.01200 0.00029 0.02097 -0.02861 0.01286 146 147 148 149 150 146 3PX 0.13461 147 3PY -0.02086 0.05436 148 3PZ 0.05103 -0.00138 0.08685 149 4XX -0.00214 0.00208 -0.00292 0.00127 150 4YY -0.00071 -0.00642 -0.00124 -0.00040 0.00185 151 4ZZ 0.00300 0.00273 0.00382 0.00022 -0.00083 152 4XY 0.00336 -0.00167 0.00001 -0.00012 0.00016 153 4XZ 0.00247 -0.00207 0.00273 -0.00009 0.00034 154 4YZ -0.00016 0.00084 0.00367 -0.00033 0.00008 155 13 C 1S -0.00169 -0.00483 0.00524 -0.00217 0.00156 156 2S 0.01259 0.01501 -0.01806 0.00325 -0.00345 157 2PX -0.04387 -0.00850 0.05918 0.00835 0.00282 158 2PY -0.03955 -0.01130 0.02975 -0.00373 0.00944 159 2PZ 0.03898 0.01733 -0.04191 0.00581 -0.00290 160 3S -0.01347 0.02719 -0.03147 0.00542 -0.00725 161 3PX -0.02373 -0.00356 0.02816 0.00303 0.00228 162 3PY -0.02540 -0.00174 0.00868 -0.00205 0.00365 163 3PZ 0.02247 0.00470 -0.01696 0.00314 -0.00214 164 4XX -0.00668 0.00209 -0.00403 0.00072 -0.00025 165 4YY 0.00045 -0.00350 0.00122 -0.00030 0.00084 166 4ZZ 0.00567 0.00006 0.00431 -0.00057 -0.00041 167 4XY 0.00178 -0.00226 -0.00328 -0.00043 0.00024 168 4XZ -0.00103 -0.00120 0.00203 0.00031 0.00014 169 4YZ -0.00284 0.00179 0.00106 -0.00007 -0.00018 170 14 H 1S 0.02215 -0.00997 -0.01261 -0.00032 -0.00102 171 2S 0.02882 -0.00252 -0.01211 -0.00043 -0.00202 172 15 H 1S -0.00886 -0.00887 -0.00706 0.00003 0.00087 173 2S -0.02053 -0.00299 -0.01989 0.00000 0.00156 174 16 H 1S -0.00250 -0.08502 -0.01079 -0.00811 0.01662 175 2S 0.00815 -0.07297 0.00335 -0.00547 0.01575 176 17 H 1S 0.00861 0.00046 0.01725 -0.00315 -0.00269 177 2S 0.02829 -0.00503 0.03714 -0.00458 -0.00206 178 18 H 1S -0.00537 -0.00707 -0.01815 0.00273 -0.00556 179 2S -0.00628 -0.00968 -0.03605 0.00426 -0.00527 180 19 H 1S 0.00070 0.00619 0.02891 -0.00008 -0.00253 181 2S 0.00683 0.01435 0.04555 -0.00094 -0.00366 182 20 H 1S 0.02254 -0.01069 0.00692 0.00073 -0.00119 183 2S 0.04295 -0.01626 0.02356 -0.00068 -0.00045 184 21 H 1S -0.02139 -0.00248 -0.01045 0.00033 -0.00020 185 2S -0.03646 -0.00297 -0.02163 0.00129 -0.00042 186 22 H 1S -0.02695 0.01211 0.00691 0.00852 -0.00238 187 2S -0.04469 0.01397 -0.00201 0.00744 -0.00166 188 23 H 1S -0.00149 -0.00439 -0.00934 0.00148 -0.00152 189 2S -0.01140 -0.00184 -0.01853 0.00239 -0.00248 151 152 153 154 155 151 4ZZ 0.00134 152 4XY -0.00014 0.00038 153 4XZ 0.00007 0.00002 0.00090 154 4YZ 0.00006 -0.00024 0.00012 0.00071 155 13 C 1S -0.00144 -0.00238 0.00437 0.00280 2.05093 156 2S 0.00170 0.00462 -0.00809 -0.00538 -0.05356 157 2PX -0.00376 -0.00336 0.00314 0.00632 -0.00216 158 2PY -0.00316 0.00344 0.00565 -0.00256 0.00197 159 2PZ -0.00993 0.00553 -0.00346 -0.00441 0.00106 160 3S 0.00264 0.00421 -0.01030 -0.00641 -0.18822 161 3PX -0.00259 -0.00159 0.00109 0.00361 0.00085 162 3PY -0.00115 0.00156 0.00311 -0.00078 -0.00045 163 3PZ -0.00367 0.00259 -0.00118 -0.00221 0.00065 164 4XX -0.00050 -0.00023 -0.00024 0.00007 -0.01716 165 4YY -0.00035 0.00017 0.00032 -0.00012 -0.01550 166 4ZZ 0.00080 -0.00011 0.00005 0.00032 -0.01720 167 4XY -0.00003 0.00014 -0.00001 -0.00019 0.00095 168 4XZ 0.00018 -0.00017 0.00018 0.00010 -0.00087 169 4YZ 0.00051 -0.00025 -0.00001 0.00011 -0.00108 170 14 H 1S 0.00149 -0.00086 0.00039 0.00054 0.00849 171 2S 0.00252 -0.00114 0.00120 0.00035 0.01082 172 15 H 1S -0.00035 0.00061 0.00011 0.00036 -0.00735 173 2S -0.00131 0.00078 -0.00002 0.00045 -0.00920 174 16 H 1S -0.01016 0.00237 0.00185 0.00063 0.01192 175 2S -0.00812 0.00162 0.00344 0.00082 0.01495 176 17 H 1S 0.00875 -0.00196 -0.00197 0.00112 -0.05232 177 2S 0.00871 -0.00229 0.00142 0.00288 -0.00563 178 18 H 1S 0.00659 0.00010 -0.00402 -0.00406 -0.00724 179 2S 0.00408 0.00095 -0.00382 -0.00629 -0.00969 180 19 H 1S 0.00052 0.00010 0.00007 -0.00104 -0.00076 181 2S 0.00154 0.00001 0.00003 -0.00036 -0.00031 182 20 H 1S 0.00145 0.00043 0.00289 0.00033 0.00421 183 2S 0.00205 0.00066 0.00206 0.00100 0.00015 184 21 H 1S -0.00034 0.00021 -0.00086 0.00012 -0.00055 185 2S -0.00109 0.00013 -0.00197 0.00006 -0.00210 186 22 H 1S -0.00292 -0.00078 -0.00298 0.00156 -0.05287 187 2S -0.00322 -0.00206 -0.00037 0.00201 -0.00681 188 23 H 1S -0.00049 -0.00075 -0.00039 0.00062 0.00750 189 2S -0.00056 -0.00054 -0.00038 0.00067 0.00827 156 157 158 159 160 156 2S 0.30675 157 2PX 0.00247 0.39947 158 2PY -0.00050 -0.00273 0.38112 159 2PZ -0.00015 0.00826 0.00399 0.40014 160 3S 0.28345 -0.02738 0.00450 0.02951 0.31661 161 3PX 0.00408 0.18488 -0.00135 -0.00023 -0.01343 162 3PY -0.00297 -0.00883 0.17478 0.00087 0.00455 163 3PZ -0.00479 -0.00273 0.00166 0.17903 0.01442 164 4XX -0.00165 0.01424 -0.00838 0.01102 0.00061 165 4YY -0.00526 -0.00118 0.01525 0.00027 -0.00513 166 4ZZ -0.00155 -0.00942 -0.01006 -0.01439 -0.00144 167 4XY -0.00184 -0.01373 0.00048 -0.00100 -0.00145 168 4XZ 0.00221 0.01147 -0.00052 -0.00894 0.00055 169 4YZ 0.00202 -0.00121 -0.00054 -0.01458 0.00172 170 14 H 1S -0.02092 -0.02234 -0.02680 -0.00812 -0.03329 171 2S -0.02313 -0.03250 -0.05106 -0.01876 -0.03855 172 15 H 1S 0.01455 -0.00327 0.03619 0.00279 0.04866 173 2S 0.01851 -0.01492 0.05935 0.01378 0.05329 174 16 H 1S -0.02350 0.02590 0.03150 -0.02256 -0.07035 175 2S -0.02651 0.05280 0.05871 -0.04429 -0.07135 176 17 H 1S 0.10153 -0.05705 -0.09051 -0.24605 0.07881 177 2S 0.02059 -0.05733 -0.07751 -0.22656 -0.00345 178 18 H 1S 0.01592 -0.02366 -0.01141 0.02601 0.04112 179 2S 0.02215 -0.04595 -0.01666 0.05318 0.05161 180 19 H 1S 0.00122 -0.00236 0.00106 0.00145 0.00394 181 2S 0.00002 0.00180 0.00123 -0.00429 0.00087 182 20 H 1S -0.00921 0.01302 0.00258 0.00493 -0.02192 183 2S -0.00448 -0.00105 -0.00322 -0.01333 -0.01601 184 21 H 1S 0.00177 -0.00018 -0.00124 0.00333 0.00836 185 2S 0.00548 -0.00031 -0.00297 0.01128 0.02174 186 22 H 1S 0.10266 0.24470 -0.08048 0.06949 0.08698 187 2S 0.02188 0.21797 -0.06586 0.06408 0.00977 188 23 H 1S -0.01927 0.00769 -0.02962 0.02138 -0.02028 189 2S -0.01896 0.02008 -0.05419 0.03578 -0.01039 161 162 163 164 165 161 3PX 0.08894 162 3PY -0.00399 0.08741 163 3PZ -0.00470 0.00054 0.08364 164 4XX 0.00655 -0.00339 0.00441 0.00161 165 4YY -0.00060 0.00599 0.00025 -0.00038 0.00123 166 4ZZ -0.00412 -0.00421 -0.00603 -0.00066 -0.00029 167 4XY -0.00647 0.00089 -0.00022 -0.00053 0.00020 168 4XZ 0.00512 -0.00077 -0.00403 0.00012 -0.00003 169 4YZ -0.00046 -0.00035 -0.00672 -0.00036 -0.00016 170 14 H 1S -0.01771 -0.01206 -0.00086 -0.00159 0.00270 171 2S -0.02212 -0.01847 -0.00800 -0.00110 -0.00044 172 15 H 1S 0.00062 0.03681 0.00265 -0.00016 -0.00012 173 2S -0.00389 0.04917 0.00732 0.00001 0.00025 174 16 H 1S 0.02243 0.00897 -0.01992 -0.00107 0.00654 175 2S 0.03188 0.01735 -0.02753 -0.00228 0.00714 176 17 H 1S -0.02314 -0.04114 -0.11024 -0.00782 -0.00510 177 2S -0.02451 -0.03437 -0.09885 -0.00873 -0.00337 178 18 H 1S -0.02444 -0.01410 0.01729 0.00073 0.00006 179 2S -0.03545 -0.01671 0.03124 0.00122 -0.00009 180 19 H 1S -0.00101 0.00013 -0.00072 -0.00012 -0.00007 181 2S 0.00221 -0.00083 -0.00433 -0.00076 -0.00031 182 20 H 1S 0.00374 0.00556 0.01039 -0.00003 0.00008 183 2S -0.00226 -0.00098 0.00217 -0.00259 0.00051 184 21 H 1S 0.00247 -0.00016 0.00378 0.00117 -0.00054 185 2S 0.00375 -0.00074 0.00922 0.00199 -0.00065 186 22 H 1S 0.11388 -0.04155 0.02493 0.01312 -0.00578 187 2S 0.09998 -0.03170 0.02281 0.01314 -0.00444 188 23 H 1S 0.00206 -0.01690 0.01670 0.00168 0.00190 189 2S 0.00787 -0.02234 0.02287 0.00396 -0.00145 166 167 168 169 170 166 4ZZ 0.00156 167 4XY 0.00031 0.00089 168 4XZ -0.00001 -0.00040 0.00065 169 4YZ 0.00052 -0.00001 0.00032 0.00095 170 14 H 1S 0.00160 0.00756 -0.00078 0.00233 0.21519 171 2S 0.00324 0.00705 -0.00066 0.00265 0.17213 172 15 H 1S -0.00078 0.00162 -0.00031 -0.00123 -0.00866 173 2S -0.00199 0.00254 -0.00110 -0.00178 -0.00363 174 16 H 1S -0.00226 0.00353 0.00069 -0.00328 -0.00554 175 2S -0.00258 0.00143 0.00284 -0.00150 -0.01301 176 17 H 1S 0.01313 0.00170 0.00471 0.01047 0.01641 177 2S 0.01364 0.00232 0.00364 0.00946 0.03288 178 18 H 1S -0.00217 0.00056 0.00042 -0.00070 -0.00040 179 2S -0.00316 0.00134 -0.00063 -0.00166 0.00019 180 19 H 1S 0.00081 -0.00086 -0.00019 0.00072 0.00019 181 2S 0.00187 -0.00188 -0.00024 0.00174 -0.00468 182 20 H 1S 0.00030 -0.00049 0.00093 -0.00025 0.00274 183 2S 0.00254 0.00004 0.00077 0.00041 0.00830 184 21 H 1S -0.00040 0.00033 -0.00018 0.00017 0.00330 185 2S -0.00129 -0.00003 -0.00048 -0.00043 -0.00996 186 22 H 1S -0.00706 -0.00990 0.00625 -0.00220 -0.03097 187 2S -0.00742 -0.00889 0.00503 -0.00252 -0.03287 188 23 H 1S -0.00097 -0.00208 -0.00076 -0.00760 -0.02461 189 2S -0.00102 -0.00260 -0.00070 -0.00746 -0.05553 171 172 173 174 175 171 2S 0.15964 172 15 H 1S -0.00561 0.21689 173 2S -0.00187 0.17480 0.16313 174 16 H 1S -0.01239 0.00167 -0.00097 0.21689 175 2S -0.01781 -0.00097 -0.00327 0.17480 0.16312 176 17 H 1S 0.02854 -0.00710 -0.01833 -0.01313 -0.00818 177 2S 0.04383 -0.01348 -0.02634 -0.01112 -0.00323 178 18 H 1S 0.00029 -0.00954 -0.02017 -0.02322 -0.02780 179 2S -0.00060 -0.01804 -0.02680 -0.02695 -0.03281 180 19 H 1S 0.00012 -0.02322 -0.02780 -0.00954 -0.02017 181 2S -0.00455 -0.02695 -0.03281 -0.01804 -0.02680 182 20 H 1S 0.00043 -0.00200 -0.00900 -0.00756 -0.00513 183 2S 0.00474 -0.00474 -0.01453 -0.00284 0.00157 184 21 H 1S 0.00436 -0.00756 -0.00513 -0.00200 -0.00900 185 2S -0.01571 -0.00284 0.00157 -0.00474 -0.01453 186 22 H 1S -0.03287 -0.00553 -0.01301 -0.00866 -0.00363 187 2S -0.03048 -0.01238 -0.01780 -0.00560 -0.00186 188 23 H 1S -0.05110 -0.01313 -0.00817 -0.00710 -0.01833 189 2S -0.06291 -0.01111 -0.00323 -0.01348 -0.02633 176 177 178 179 180 176 17 H 1S 0.21677 177 2S 0.17930 0.17240 178 18 H 1S -0.00920 -0.02202 0.21724 179 2S -0.02129 -0.03595 0.17508 0.16428 180 19 H 1S 0.00337 0.00687 -0.02200 -0.02492 0.21724 181 2S 0.00973 0.01666 -0.02492 -0.03127 0.17508 182 20 H 1S -0.00266 0.01259 -0.00203 -0.00328 0.00126 183 2S 0.01601 0.03128 -0.00887 -0.01223 0.00406 184 21 H 1S -0.00222 -0.00346 0.00126 0.00342 -0.00203 185 2S -0.00825 -0.01427 0.00406 0.00957 -0.00887 186 22 H 1S -0.02461 -0.05553 0.00019 -0.00468 -0.00040 187 2S -0.05110 -0.06291 0.00012 -0.00455 0.00029 188 23 H 1S -0.02801 -0.03300 0.00337 0.00973 -0.00920 189 2S -0.03300 -0.03950 0.00687 0.01666 -0.02202 181 182 183 184 185 181 2S 0.16428 182 20 H 1S 0.00342 0.21513 183 2S 0.00958 0.15898 0.14254 184 21 H 1S -0.00328 -0.00991 -0.00501 0.21513 185 2S -0.01223 -0.00501 -0.00013 0.15898 0.14255 186 22 H 1S 0.00018 0.00330 -0.00996 0.00274 0.00831 187 2S -0.00060 0.00437 -0.01571 0.00043 0.00475 188 23 H 1S -0.02129 -0.00222 -0.00825 -0.00266 0.01601 189 2S -0.03595 -0.00346 -0.01426 0.01260 0.03129 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.17213 0.15964 188 23 H 1S 0.01642 0.02854 0.21677 189 2S 0.03289 0.04384 0.17930 0.17241 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04988 2 2S -0.01438 0.34507 3 2PX 0.00000 0.00000 0.38986 4 2PY 0.00000 0.00000 0.00000 0.29479 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46078 6 3S -0.02752 0.21128 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07399 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09176 10 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00017 -0.00050 -0.00005 -0.00019 18 2PX 0.00000 -0.00052 -0.00057 -0.00033 -0.00046 19 2PY 0.00000 -0.00020 -0.00023 -0.00001 -0.00005 20 2PZ 0.00000 0.00001 -0.00040 -0.00024 0.00001 21 3S 0.00007 -0.00077 -0.00350 0.00049 -0.00159 22 3PX 0.00024 -0.00343 -0.00246 -0.00178 -0.00220 23 3PY 0.00007 -0.00115 -0.00025 -0.00087 0.00017 24 3PZ -0.00002 0.00097 -0.00079 -0.00083 0.00003 25 4XX 0.00000 0.00004 0.00014 0.00003 0.00005 26 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 27 4ZZ 0.00000 0.00001 0.00003 0.00001 0.00001 28 4XY 0.00000 0.00002 0.00007 0.00000 0.00002 29 4XZ 0.00000 0.00001 0.00008 -0.00001 0.00002 30 4YZ 0.00000 0.00002 0.00005 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00017 -0.00050 -0.00005 -0.00019 33 2PX 0.00000 -0.00052 -0.00057 -0.00033 -0.00046 34 2PY 0.00000 -0.00020 -0.00023 -0.00001 -0.00005 35 2PZ 0.00000 0.00001 -0.00040 -0.00024 0.00001 36 3S 0.00007 -0.00077 -0.00350 0.00049 -0.00159 37 3PX 0.00024 -0.00343 -0.00246 -0.00178 -0.00220 38 3PY 0.00007 -0.00115 -0.00025 -0.00087 0.00017 39 3PZ -0.00002 0.00097 -0.00079 -0.00083 0.00003 40 4XX 0.00000 0.00004 0.00014 0.00003 0.00005 41 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 42 4ZZ 0.00000 0.00001 0.00003 0.00001 0.00001 43 4XY 0.00000 0.00002 0.00007 0.00000 0.00002 44 4XZ 0.00000 0.00001 0.00008 -0.00001 0.00002 45 4YZ 0.00000 0.00002 0.00005 0.00000 0.00001 46 4 H 1S -0.00180 0.03145 0.06339 0.00000 0.03576 47 2S -0.00075 0.01102 0.03857 0.00000 0.02497 48 5 H 1S -0.00195 0.03454 0.00454 0.00000 0.09807 49 2S -0.00120 0.01835 0.00139 0.00000 0.05857 50 6 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 51 2S -0.00001 0.00026 0.00431 0.00845 0.00060 52 2PX -0.00009 0.00486 0.00281 0.01808 0.00094 53 2PY -0.00022 0.01278 0.01957 0.02363 0.00263 54 2PZ -0.00001 0.00044 0.00091 0.00240 -0.00034 55 3S 0.00079 -0.01391 0.00530 0.00750 0.00095 56 3PX -0.00067 0.00715 -0.00184 0.01887 0.00034 57 3PY -0.00307 0.03008 0.02631 0.01948 0.00328 58 3PZ -0.00002 -0.00003 0.00031 0.00195 -0.00369 59 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 60 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 61 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 62 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 63 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 64 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00065 65 7 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 66 2S -0.00001 0.00026 0.00431 0.00844 0.00060 67 2PX -0.00009 0.00486 0.00281 0.01807 0.00094 68 2PY -0.00022 0.01278 0.01956 0.02363 0.00263 69 2PZ -0.00001 0.00044 0.00091 0.00239 -0.00034 70 3S 0.00079 -0.01391 0.00530 0.00749 0.00095 71 3PX -0.00067 0.00715 -0.00184 0.01888 0.00034 72 3PY -0.00307 0.03007 0.02631 0.01948 0.00328 73 3PZ -0.00002 -0.00003 0.00031 0.00195 -0.00369 74 4XX -0.00001 0.00016 -0.00040 -0.00013 0.00004 75 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 76 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 77 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 78 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 79 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00065 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00001 0.00001 0.00000 101 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 116 3PX 0.00000 -0.00007 -0.00005 0.00001 -0.00001 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 131 3PX 0.00000 -0.00007 -0.00005 0.00001 -0.00001 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00001 0.00001 0.00000 146 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 147 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00019 0.00031 0.00014 0.00020 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00019 0.00031 0.00014 0.00020 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23164 7 3PX 0.00000 0.05548 8 3PY 0.00000 0.00000 0.02778 9 3PZ 0.00000 0.00000 0.00000 0.06560 10 4XX -0.00001 0.00000 0.00000 0.00000 0.00243 11 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 12 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00010 0.00029 0.00003 0.00009 0.00000 17 2S -0.00108 -0.00351 -0.00050 -0.00101 0.00003 18 2PX -0.00375 0.00031 -0.00201 -0.00139 0.00016 19 2PY -0.00142 -0.00101 -0.00009 -0.00016 -0.00002 20 2PZ -0.00004 -0.00346 -0.00105 0.00004 0.00008 21 3S 0.00114 -0.00871 0.00058 -0.00128 -0.00025 22 3PX -0.00719 0.00157 -0.00176 -0.00325 0.00049 23 3PY -0.00271 0.00029 0.00005 -0.00026 0.00008 24 3PZ 0.00295 -0.00415 -0.00046 -0.00045 0.00008 25 4XX 0.00005 0.00006 -0.00002 0.00043 -0.00001 26 4YY -0.00010 -0.00021 0.00003 -0.00006 0.00000 27 4ZZ 0.00006 0.00050 -0.00001 -0.00011 0.00001 28 4XY 0.00006 0.00013 -0.00008 0.00001 0.00001 29 4XZ -0.00004 0.00005 -0.00009 0.00000 0.00002 30 4YZ 0.00007 0.00004 -0.00004 0.00000 0.00000 31 3 C 1S 0.00010 0.00029 0.00003 0.00009 0.00000 32 2S -0.00108 -0.00351 -0.00050 -0.00101 0.00003 33 2PX -0.00375 0.00031 -0.00201 -0.00139 0.00016 34 2PY -0.00142 -0.00101 -0.00009 -0.00016 -0.00002 35 2PZ -0.00004 -0.00346 -0.00105 0.00004 0.00008 36 3S 0.00114 -0.00872 0.00058 -0.00128 -0.00025 37 3PX -0.00718 0.00157 -0.00176 -0.00325 0.00049 38 3PY -0.00271 0.00029 0.00005 -0.00026 0.00008 39 3PZ 0.00296 -0.00415 -0.00046 -0.00045 0.00008 40 4XX 0.00005 0.00006 -0.00002 0.00043 -0.00001 41 4YY -0.00010 -0.00021 0.00003 -0.00006 0.00000 42 4ZZ 0.00006 0.00050 -0.00001 -0.00011 0.00001 43 4XY 0.00006 0.00013 -0.00008 0.00001 0.00001 44 4XZ -0.00004 0.00005 -0.00009 0.00000 0.00002 45 4YZ 0.00007 0.00004 -0.00004 0.00000 0.00000 46 4 H 1S 0.04237 0.02808 0.00000 0.01376 0.00399 47 2S 0.02202 0.01752 0.00000 0.00992 0.00633 48 5 H 1S 0.03951 0.00467 0.00000 0.04425 -0.00138 49 2S 0.02205 0.00354 0.00000 0.03578 -0.00403 50 6 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 51 2S -0.01635 -0.00140 0.00079 -0.00043 -0.00014 52 2PX 0.00313 -0.00042 0.00863 0.00129 -0.00045 53 2PY 0.01024 0.00692 0.00069 0.00104 0.00103 54 2PZ 0.00013 0.00126 0.00080 0.00483 0.00029 55 3S -0.06101 -0.00428 -0.00381 -0.00150 -0.00103 56 3PX 0.00328 -0.00003 0.01217 0.00206 -0.00174 57 3PY 0.02318 0.01059 -0.00008 0.00147 0.00219 58 3PZ -0.00068 0.00205 0.00063 0.01140 0.00082 59 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 60 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 61 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 62 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 63 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 64 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 65 7 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 66 2S -0.01635 -0.00140 0.00079 -0.00043 -0.00014 67 2PX 0.00313 -0.00042 0.00863 0.00129 -0.00045 68 2PY 0.01024 0.00692 0.00069 0.00104 0.00103 69 2PZ 0.00013 0.00126 0.00080 0.00483 0.00029 70 3S -0.06101 -0.00428 -0.00381 -0.00150 -0.00103 71 3PX 0.00328 -0.00003 0.01218 0.00206 -0.00174 72 3PY 0.02318 0.01059 -0.00008 0.00147 0.00220 73 3PZ -0.00068 0.00205 0.00063 0.01140 0.00082 74 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 75 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 76 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 77 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 78 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 79 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00001 0.00002 0.00000 0.00000 0.00000 86 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00000 0.00000 97 2PX 0.00002 0.00001 0.00005 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00004 0.00000 0.00003 0.00000 0.00000 101 3PX 0.00019 0.00011 0.00052 -0.00001 -0.00001 102 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 103 3PZ 0.00001 0.00000 0.00001 0.00005 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX -0.00002 0.00023 0.00003 -0.00002 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 115 3S 0.00002 0.00002 0.00003 0.00003 0.00000 116 3PX -0.00040 0.00174 0.00024 0.00002 0.00001 117 3PY -0.00002 0.00003 -0.00004 0.00002 0.00000 118 3PZ -0.00009 0.00031 0.00005 0.00000 0.00001 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX -0.00002 0.00023 0.00003 -0.00002 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 130 3S 0.00002 0.00002 0.00003 0.00003 0.00000 131 3PX -0.00040 0.00174 0.00024 0.00002 0.00001 132 3PY -0.00002 0.00003 -0.00004 0.00002 0.00000 133 3PZ -0.00009 0.00031 0.00005 0.00000 0.00001 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2PX 0.00002 0.00001 0.00005 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00004 0.00000 0.00003 0.00000 0.00000 146 3PX 0.00019 0.00011 0.00052 -0.00001 -0.00001 147 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 148 3PZ 0.00001 0.00000 0.00001 0.00005 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00001 0.00002 0.00000 0.00000 0.00000 161 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S -0.00001 -0.00002 -0.00003 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 -0.00002 -0.00003 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 179 2S -0.00001 0.00008 0.00005 -0.00001 0.00000 180 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 181 2S -0.00001 0.00008 0.00005 -0.00001 0.00000 182 20 H 1S 0.00014 0.00027 0.00014 -0.00003 0.00000 183 2S 0.00130 0.00224 0.00069 -0.00005 0.00003 184 21 H 1S 0.00014 0.00027 0.00014 -0.00003 0.00000 185 2S 0.00130 0.00224 0.00069 -0.00005 0.00003 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00355 12 4ZZ -0.00054 0.00259 13 4XY 0.00000 0.00000 0.00351 14 4XZ 0.00000 0.00000 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00002 0.00001 0.00002 0.00000 18 2PX -0.00007 0.00010 0.00001 0.00013 0.00006 19 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 20 2PZ -0.00003 0.00001 0.00002 0.00003 0.00000 21 3S -0.00017 0.00033 0.00002 0.00006 0.00002 22 3PX -0.00061 0.00059 -0.00015 0.00008 0.00010 23 3PY 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 24 3PZ -0.00019 0.00004 -0.00007 0.00001 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00002 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00002 0.00001 0.00002 0.00000 33 2PX -0.00007 0.00010 0.00001 0.00013 0.00006 34 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 35 2PZ -0.00003 0.00001 0.00002 0.00003 0.00000 36 3S -0.00017 0.00033 0.00002 0.00006 0.00002 37 3PX -0.00061 0.00059 -0.00015 0.00008 0.00010 38 3PY 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 39 3PZ -0.00019 0.00004 -0.00007 0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00002 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 47 2S -0.00355 -0.00222 0.00000 0.00132 0.00000 48 5 H 1S -0.00137 0.00798 0.00000 0.00139 0.00000 49 2S -0.00220 0.00713 0.00000 0.00042 0.00000 50 6 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 51 2S 0.00203 -0.00023 0.00192 0.00007 0.00020 52 2PX 0.00293 -0.00012 0.00030 0.00014 0.00065 53 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 54 2PZ 0.00022 0.00016 0.00062 0.00060 0.00100 55 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 56 3PX 0.00421 -0.00015 0.00001 -0.00003 0.00045 57 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 58 3PZ 0.00016 -0.00027 0.00038 0.00127 0.00210 59 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 60 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 61 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 62 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 63 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 64 4YZ 0.00002 0.00001 0.00001 0.00007 0.00011 65 7 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 66 2S 0.00203 -0.00023 0.00192 0.00007 0.00020 67 2PX 0.00293 -0.00012 0.00030 0.00014 0.00065 68 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 69 2PZ 0.00022 0.00016 0.00062 0.00060 0.00100 70 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 71 3PX 0.00421 -0.00015 0.00001 -0.00003 0.00045 72 3PY -0.00090 -0.00117 0.00175 0.00027 0.00018 73 3PZ 0.00016 -0.00027 0.00038 0.00127 0.00210 74 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 75 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 76 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 77 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 78 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 79 4YZ 0.00002 0.00001 0.00001 0.00007 0.00011 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00001 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.01388 0.33257 18 2PX 0.00000 0.00000 0.35373 19 2PY 0.00000 0.00000 0.00000 0.42804 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37249 21 3S -0.03169 0.22153 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10359 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06762 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08659 25 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 26 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 27 4ZZ -0.00119 -0.00395 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00066 0.00000 -0.00298 0.00000 32 2S -0.00066 0.01406 0.00000 0.04390 0.00000 33 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 34 2PY -0.00298 0.04390 0.00000 0.10305 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01345 36 3S 0.00022 0.00850 0.00000 0.03420 0.00000 37 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 38 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 40 4XX 0.00000 -0.00058 0.00000 -0.00161 0.00000 41 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 42 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 43 4XY 0.00000 0.00000 0.00216 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00018 0.00049 0.00002 0.00017 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 52 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 53 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 54 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 55 3S -0.00001 -0.00011 -0.00115 0.00120 -0.00084 56 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 57 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 58 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 59 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 60 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 61 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 62 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 64 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 65 7 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 66 2S -0.00002 0.00123 0.00793 0.00179 0.00540 67 2PX -0.00023 0.01163 0.01475 0.00636 0.01937 68 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 69 2PZ -0.00013 0.00564 0.02017 0.00360 0.00309 70 3S 0.00037 -0.00406 0.00778 -0.00266 0.00959 71 3PX -0.00205 0.02126 0.00871 0.00721 0.01956 72 3PY -0.00079 0.00710 0.00656 -0.00457 0.00651 73 3PZ -0.00126 0.01051 0.02146 0.00438 -0.00174 74 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 75 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 76 4ZZ -0.00002 0.00024 0.00135 0.00049 -0.00045 77 4XY -0.00007 0.00081 0.00074 0.00022 0.00104 78 4XZ -0.00016 0.00149 0.00068 0.00040 0.00008 79 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 82 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00002 -0.00057 -0.00076 -0.00002 -0.00003 86 3PX 0.00005 -0.00086 -0.00006 -0.00002 -0.00005 87 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 88 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 89 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 97 2PX 0.00000 0.00020 0.00187 0.00023 0.00122 98 2PY 0.00000 0.00001 0.00027 -0.00001 0.00012 99 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 100 3S 0.00005 -0.00009 -0.00022 -0.00008 0.00158 101 3PX 0.00000 0.00035 0.00671 0.00093 0.00586 102 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 103 3PZ -0.00008 0.00091 0.00442 0.00082 0.00060 104 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 105 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 108 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 109 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 112 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 115 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 116 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 117 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 118 3PZ 0.00002 -0.00062 -0.00030 0.00000 -0.00068 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 130 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 131 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 132 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 133 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 146 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00043 147 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 148 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 -0.00005 -0.00069 0.00006 -0.00003 161 3PX 0.00000 0.00001 -0.00016 -0.00001 0.00000 162 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 163 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00002 0.00011 0.00000 0.00001 172 15 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 173 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00001 0.00000 0.00004 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00001 0.00003 0.00000 0.00005 182 20 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 183 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 184 21 H 1S -0.00228 0.03690 0.00793 0.03846 0.05133 185 2S -0.00156 0.01878 0.00288 0.02289 0.03191 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 21 22 23 24 25 21 3S 0.29971 22 3PX 0.00000 0.12477 23 3PY 0.00000 0.00000 0.05432 24 3PZ 0.00000 0.00000 0.00000 0.08170 25 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 26 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 32 2S 0.00850 0.00000 0.01059 0.00000 -0.00058 33 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 34 2PY 0.03420 0.00000 0.01765 0.00000 -0.00161 35 2PZ 0.00000 0.00000 0.00000 0.02000 0.00000 36 3S -0.02066 0.00000 -0.00416 0.00000 -0.00086 37 3PX 0.00000 0.03517 0.00000 0.00000 0.00000 38 3PY -0.00416 0.00000 0.00160 0.00000 -0.00173 39 3PZ 0.00000 0.00000 0.00000 0.02758 0.00000 40 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 41 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 42 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 43 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 46 4 H 1S -0.00005 0.00032 0.00004 0.00001 0.00000 47 2S -0.00222 0.00603 0.00084 -0.00068 -0.00023 48 5 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 49 2S 0.00178 0.00191 -0.00023 0.00034 0.00004 50 6 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 51 2S 0.00200 0.00009 0.00147 0.00034 0.00000 52 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 53 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 54 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 55 3S 0.01262 -0.00127 0.00962 -0.00038 -0.00004 56 3PX -0.00357 -0.00142 0.00009 -0.00098 -0.00006 57 3PY -0.01641 0.00199 -0.01059 0.00302 -0.00001 58 3PZ 0.00197 -0.00483 -0.00484 -0.00247 0.00005 59 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 60 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 61 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 62 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 64 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 65 7 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 66 2S -0.02021 -0.00428 0.00287 -0.00588 0.00111 67 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 68 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 69 2PZ 0.00684 0.00777 0.00155 -0.00120 0.00394 70 3S -0.06296 -0.01157 0.00244 -0.01076 0.00123 71 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 72 3PY 0.00839 -0.00311 0.01104 0.00115 0.00111 73 3PZ 0.01610 0.00886 0.00298 -0.00697 0.00637 74 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 75 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 76 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 77 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 78 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 79 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 80 8 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 81 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 82 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 83 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 84 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 85 3S -0.00286 -0.00325 -0.00007 -0.00021 0.00002 86 3PX -0.00331 0.00013 -0.00011 -0.00021 0.00011 87 3PY 0.00009 0.00014 -0.00044 0.00000 0.00000 88 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 89 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 90 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 91 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00014 0.00009 0.00000 0.00002 0.00000 96 2S -0.00004 -0.00126 -0.00033 0.00072 0.00003 97 2PX 0.00261 0.00616 0.00210 0.00580 0.00008 98 2PY 0.00094 0.00128 0.00017 0.00057 0.00002 99 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 100 3S 0.00281 -0.00116 -0.00007 0.00366 0.00050 101 3PX 0.00466 0.00922 0.00428 0.01035 0.00053 102 3PY 0.00185 0.00120 -0.00005 0.00121 0.00019 103 3PZ 0.00256 0.00993 0.00215 -0.00078 0.00046 104 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 105 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 106 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 107 4XY 0.00002 0.00004 0.00000 0.00004 0.00000 108 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 109 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 110 10 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 111 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 112 2PX -0.00034 -0.00035 0.00000 -0.00045 0.00000 113 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 114 2PZ 0.00017 -0.00157 -0.00001 0.00009 0.00000 115 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 116 3PX -0.00225 -0.00125 0.00000 -0.00273 0.00004 117 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 118 3PZ -0.00167 -0.00234 -0.00001 -0.00122 -0.00005 119 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 120 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 121 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 122 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 123 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00015 0.00000 -0.00010 -0.00018 0.00000 127 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 128 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 129 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 130 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 131 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00001 132 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 133 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 134 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 135 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 140 12 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 141 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 142 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 143 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 144 2PZ 0.00006 -0.00034 0.00025 0.00002 0.00000 145 3S -0.00063 0.00011 -0.00066 -0.00048 0.00001 146 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 147 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 148 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 149 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 150 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 151 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 152 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 153 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 154 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 156 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 157 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 158 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 159 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 160 3S -0.00107 -0.00499 0.00095 -0.00021 -0.00001 161 3PX -0.00023 -0.00060 -0.00019 -0.00001 0.00002 162 3PY -0.00032 0.00038 -0.00007 -0.00001 0.00000 163 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 164 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 165 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 167 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 171 2S 0.00046 0.00124 0.00011 0.00012 0.00000 172 15 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 173 2S -0.00291 -0.00301 0.00034 -0.00089 -0.00003 174 16 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 175 2S 0.00040 0.00007 0.00037 0.00002 0.00000 176 17 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 177 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 179 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 180 19 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 181 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 182 20 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 183 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 184 21 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 185 2S 0.03020 -0.00079 0.00771 0.02378 -0.00261 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00004 0.00029 0.00001 0.00002 0.00000 188 23 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 189 2S -0.00210 -0.00172 -0.00057 0.00049 -0.00004 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00012 0.00177 28 4XY 0.00000 0.00000 0.00157 29 4XZ 0.00000 0.00000 0.00000 0.00159 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 31 3 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 32 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 34 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 36 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 38 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 40 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 50 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 53 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 54 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 55 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 56 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 57 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 58 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 65 7 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 66 2S -0.00019 0.00021 0.00087 0.00166 0.00057 67 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 68 2PY 0.00017 0.00032 0.00028 0.00124 0.00016 69 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 70 3S -0.00005 0.00061 0.00101 0.00119 0.00077 71 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 72 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 73 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 74 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 75 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 76 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 77 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 78 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 79 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00001 0.00000 0.00001 0.00000 86 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00001 0.00003 0.00001 97 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 98 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 99 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 100 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 101 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 102 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 103 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 3S 0.00000 0.00007 0.00000 0.00000 0.00000 116 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 117 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 118 3PZ -0.00002 0.00014 0.00000 0.00008 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 131 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 132 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 133 3PZ -0.00001 0.00005 0.00000 -0.00001 -0.00001 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00001 0.00000 0.00000 0.00000 0.00001 146 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 147 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 148 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 161 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 183 2S -0.00032 0.00033 0.00001 0.00001 0.00022 184 21 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 185 2S -0.00056 0.00337 0.00014 0.00008 0.00064 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00000 0.00002 0.00000 31 32 33 34 35 31 3 C 1S 2.05261 32 2S -0.01388 0.33257 33 2PX 0.00000 0.00000 0.35372 34 2PY 0.00000 0.00000 0.00000 0.42804 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37248 36 3S -0.03169 0.22154 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10358 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08662 40 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 41 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 42 4ZZ -0.00119 -0.00395 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00018 0.00049 0.00002 0.00017 50 6 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 51 2S -0.00002 0.00123 0.00793 0.00179 0.00540 52 2PX -0.00023 0.01163 0.01476 0.00636 0.01937 53 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 54 2PZ -0.00013 0.00563 0.02017 0.00360 0.00309 55 3S 0.00037 -0.00405 0.00778 -0.00265 0.00959 56 3PX -0.00205 0.02126 0.00872 0.00721 0.01956 57 3PY -0.00079 0.00710 0.00656 -0.00457 0.00651 58 3PZ -0.00126 0.01050 0.02146 0.00438 -0.00174 59 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 60 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 61 4ZZ -0.00002 0.00024 0.00135 0.00049 -0.00045 62 4XY -0.00007 0.00081 0.00074 0.00022 0.00104 63 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 64 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 67 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 68 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 69 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 70 3S -0.00001 -0.00011 -0.00115 0.00120 -0.00084 71 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 72 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 73 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 74 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 75 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 76 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 77 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 79 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 -0.00005 -0.00069 0.00006 -0.00003 86 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 87 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 88 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 101 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00043 102 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 103 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 115 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 116 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 117 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 118 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 127 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 130 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 131 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 132 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 133 3PZ 0.00002 -0.00062 -0.00030 0.00000 -0.00068 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 142 2PX 0.00000 0.00020 0.00187 0.00023 0.00122 143 2PY 0.00000 0.00001 0.00027 -0.00001 0.00012 144 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 145 3S 0.00005 -0.00009 -0.00023 -0.00008 0.00158 146 3PX 0.00000 0.00035 0.00670 0.00092 0.00586 147 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 148 3PZ -0.00008 0.00091 0.00442 0.00082 0.00060 149 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 150 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 153 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 154 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 157 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00002 -0.00057 -0.00076 -0.00002 -0.00003 161 3PX 0.00005 -0.00086 -0.00005 -0.00002 -0.00005 162 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 163 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 164 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00001 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00001 0.00000 0.00004 0.00000 174 16 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 175 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 176 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 177 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00001 0.00003 0.00000 0.00005 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S -0.00228 0.03690 0.00794 0.03848 0.05131 183 2S -0.00156 0.01878 0.00288 0.02290 0.03190 184 21 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 185 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00011 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 36 37 38 39 40 36 3S 0.29974 37 3PX 0.00000 0.12476 38 3PY 0.00000 0.00000 0.05431 39 3PZ 0.00000 0.00000 0.00000 0.08174 40 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 41 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00005 0.00032 0.00004 0.00001 0.00000 47 2S -0.00222 0.00603 0.00084 -0.00068 -0.00023 48 5 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 49 2S 0.00178 0.00191 -0.00023 0.00034 0.00004 50 6 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 51 2S -0.02020 -0.00428 0.00287 -0.00588 0.00111 52 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 53 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 54 2PZ 0.00684 0.00776 0.00155 -0.00120 0.00394 55 3S -0.06294 -0.01157 0.00244 -0.01075 0.00123 56 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 57 3PY 0.00839 -0.00311 0.01104 0.00115 0.00111 58 3PZ 0.01610 0.00886 0.00298 -0.00697 0.00637 59 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 60 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 61 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 62 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 63 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 64 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 65 7 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 66 2S 0.00200 0.00009 0.00147 0.00034 0.00000 67 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 68 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 69 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 70 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 71 3PX -0.00357 -0.00142 0.00009 -0.00098 -0.00006 72 3PY -0.01641 0.00199 -0.01059 0.00303 -0.00001 73 3PZ 0.00197 -0.00483 -0.00484 -0.00248 0.00005 74 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 75 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 76 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 77 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 79 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 80 8 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 81 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 82 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 83 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 84 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 85 3S -0.00107 -0.00500 0.00095 -0.00021 -0.00001 86 3PX -0.00024 -0.00060 -0.00019 -0.00001 0.00002 87 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 88 3PZ 0.00008 0.00015 -0.00002 -0.00026 0.00000 89 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 90 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 92 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 96 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 97 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 98 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 99 2PZ 0.00006 -0.00034 0.00025 0.00002 0.00000 100 3S -0.00063 0.00011 -0.00066 -0.00047 0.00001 101 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 102 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 103 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 104 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 105 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 106 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 107 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 108 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 109 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00015 0.00000 -0.00010 -0.00018 0.00000 112 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 113 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 114 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 115 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 116 3PX -0.00156 -0.00149 0.00181 -0.00467 -0.00001 117 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 118 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 119 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 124 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 125 11 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 126 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 127 2PX -0.00033 -0.00035 0.00000 -0.00045 0.00000 128 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 129 2PZ 0.00017 -0.00157 -0.00001 0.00009 0.00000 130 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 131 3PX -0.00225 -0.00125 0.00000 -0.00274 0.00004 132 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 133 3PZ -0.00167 -0.00234 -0.00001 -0.00122 -0.00005 134 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 135 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 136 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 137 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 138 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00014 0.00009 0.00000 0.00002 0.00000 141 2S -0.00004 -0.00126 -0.00033 0.00072 0.00003 142 2PX 0.00261 0.00616 0.00210 0.00580 0.00008 143 2PY 0.00094 0.00128 0.00017 0.00057 0.00002 144 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 145 3S 0.00280 -0.00116 -0.00008 0.00366 0.00050 146 3PX 0.00466 0.00921 0.00428 0.01035 0.00053 147 3PY 0.00185 0.00120 -0.00005 0.00121 0.00019 148 3PZ 0.00257 0.00994 0.00215 -0.00078 0.00046 149 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 150 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 151 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 152 4XY 0.00002 0.00004 0.00000 0.00004 0.00000 153 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 154 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 155 13 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 156 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 157 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 158 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 159 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 160 3S -0.00286 -0.00325 -0.00007 -0.00021 0.00002 161 3PX -0.00331 0.00013 -0.00011 -0.00021 0.00011 162 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 163 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 164 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 165 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 166 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00004 0.00029 0.00001 0.00002 0.00000 172 15 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 173 2S 0.00040 0.00007 0.00037 0.00002 0.00000 174 16 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 175 2S -0.00291 -0.00301 0.00034 -0.00089 -0.00003 176 17 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 177 2S -0.00210 -0.00172 -0.00058 0.00049 -0.00004 178 18 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 179 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 181 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 182 20 H 1S 0.05109 0.00330 0.01136 0.02348 -0.00138 183 2S 0.03019 -0.00080 0.00772 0.02377 -0.00261 184 21 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 185 2S -0.01601 -0.00044 -0.00968 0.00022 0.00021 186 22 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 187 2S 0.00046 0.00124 0.00011 0.00012 0.00000 188 23 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 189 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00012 0.00177 43 4XY 0.00000 0.00000 0.00157 44 4XZ 0.00000 0.00000 0.00000 0.00159 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 50 6 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 51 2S -0.00019 0.00021 0.00087 0.00166 0.00057 52 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 53 2PY 0.00017 0.00032 0.00028 0.00123 0.00016 54 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 55 3S -0.00005 0.00061 0.00101 0.00119 0.00077 56 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 57 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 58 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 59 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 60 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 61 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 62 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 63 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 64 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 68 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 69 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 70 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 71 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 72 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 73 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 86 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00001 0.00000 0.00000 0.00000 0.00001 101 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 102 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 103 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 116 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 117 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 118 3PZ -0.00001 0.00005 0.00000 -0.00001 -0.00001 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 130 3S 0.00000 0.00007 0.00000 0.00000 0.00000 131 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 132 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 133 3PZ -0.00002 0.00014 0.00000 0.00008 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00001 0.00003 0.00001 142 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 143 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 144 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 145 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 146 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 147 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 148 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00001 0.00000 0.00001 0.00000 161 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00002 0.00000 0.00002 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00041 0.00209 0.00064 0.00044 0.00359 183 2S -0.00056 0.00337 0.00014 0.00008 0.00064 184 21 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 185 2S -0.00032 0.00033 0.00001 0.00001 0.00022 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22402 47 2S 0.12519 0.21160 48 5 H 1S -0.00070 -0.01251 0.22383 49 2S -0.01129 -0.04310 0.11186 0.15540 50 6 O 1S 0.00000 0.00001 0.00000 0.00008 2.07561 51 2S -0.00004 -0.00042 -0.00006 -0.00110 -0.04155 52 2PX -0.00022 -0.00591 0.00000 0.00071 0.00000 53 2PY -0.00003 -0.00110 -0.00004 -0.00113 0.00000 54 2PZ -0.00004 -0.00126 -0.00019 -0.00457 0.00000 55 3S -0.00132 0.00072 -0.00220 -0.00661 -0.04121 56 3PX -0.00548 -0.02469 0.00066 0.00500 0.00000 57 3PY -0.00051 -0.00359 -0.00045 -0.00346 0.00000 58 3PZ -0.00095 -0.00546 -0.00419 -0.01724 0.00000 59 4XX 0.00008 0.00050 0.00001 -0.00005 -0.00054 60 4YY 0.00000 -0.00032 0.00000 -0.00021 -0.00042 61 4ZZ -0.00001 -0.00031 0.00005 0.00068 -0.00043 62 4XY 0.00002 -0.00016 0.00001 0.00002 0.00000 63 4XZ 0.00001 0.00003 0.00006 0.00016 0.00000 64 4YZ 0.00000 -0.00002 0.00003 -0.00005 0.00000 65 7 O 1S 0.00000 0.00001 0.00000 0.00008 0.00000 66 2S -0.00004 -0.00042 -0.00006 -0.00110 0.00000 67 2PX -0.00022 -0.00591 0.00000 0.00071 0.00000 68 2PY -0.00003 -0.00110 -0.00004 -0.00113 0.00000 69 2PZ -0.00004 -0.00126 -0.00019 -0.00456 0.00000 70 3S -0.00132 0.00072 -0.00220 -0.00661 -0.00001 71 3PX -0.00548 -0.02469 0.00066 0.00500 0.00000 72 3PY -0.00051 -0.00359 -0.00045 -0.00347 0.00003 73 3PZ -0.00095 -0.00545 -0.00419 -0.01723 0.00000 74 4XX 0.00008 0.00050 0.00001 -0.00005 0.00000 75 4YY 0.00000 -0.00032 0.00000 -0.00021 0.00000 76 4ZZ -0.00001 -0.00031 0.00005 0.00068 0.00000 77 4XY 0.00002 -0.00016 0.00001 0.00002 0.00000 78 4XZ 0.00001 0.00003 0.00006 0.00016 0.00000 79 4YZ 0.00000 -0.00002 0.00003 -0.00005 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 -0.00003 0.00000 0.00009 0.00000 101 3PX 0.00000 -0.00004 0.00000 0.00008 0.00000 102 3PY 0.00000 -0.00002 0.00000 0.00007 0.00000 103 3PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00001 -0.00001 -0.00022 0.00000 116 3PX 0.00000 0.00011 -0.00002 0.00020 0.00000 117 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 3PZ 0.00000 0.00004 0.00000 -0.00002 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00001 -0.00001 -0.00022 0.00000 131 3PX 0.00000 0.00011 -0.00002 0.00020 0.00000 132 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 3PZ 0.00000 0.00004 0.00000 -0.00002 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 -0.00003 0.00000 0.00009 0.00000 146 3PX 0.00000 -0.00004 0.00000 0.00008 0.00001 147 3PY 0.00000 -0.00002 0.00000 0.00007 0.00000 148 3PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 179 2S 0.00000 0.00000 0.00000 0.00008 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 181 2S 0.00000 0.00000 0.00000 0.00008 0.00000 182 20 H 1S 0.00000 0.00002 0.00000 -0.00001 0.00000 183 2S 0.00002 0.00069 -0.00001 -0.00030 0.00013 184 21 H 1S 0.00000 0.00002 0.00000 -0.00001 0.00000 185 2S 0.00002 0.00069 -0.00001 -0.00030 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.50274 52 2PX 0.00000 0.61885 53 2PY 0.00000 0.00000 0.66751 54 2PZ 0.00000 0.00000 0.00000 0.74394 55 3S 0.45391 0.00000 0.00000 0.00000 0.76071 56 3PX 0.00000 0.18658 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.24770 0.00000 59 4XX -0.00043 0.00000 0.00000 0.00000 -0.00047 60 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 61 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00034 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00001 0.00000 -0.00010 0.00000 -0.00120 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00034 0.00000 -0.00120 0.00000 0.00559 71 3PX 0.00000 0.00018 0.00000 0.00000 0.00000 72 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00581 73 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00001 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 101 3PX 0.00001 0.00001 0.00001 0.00000 0.00012 102 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00004 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00001 0.00001 0.00001 -0.00001 0.00005 116 3PX 0.00001 0.00006 0.00000 0.00007 -0.00003 117 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 118 3PZ 0.00001 0.00003 0.00001 0.00001 0.00006 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 127 2PX 0.00000 0.00000 0.00000 0.00000 -0.00015 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 130 3S -0.00004 0.00012 0.00000 0.00015 -0.00009 131 3PX -0.00009 -0.00009 -0.00003 0.00008 -0.00141 132 3PY 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 133 3PZ -0.00004 0.00012 -0.00001 0.00015 -0.00037 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 142 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00041 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00003 -0.00041 -0.00001 -0.00010 -0.00081 146 3PX -0.00020 -0.00133 0.00003 -0.00016 -0.00262 147 3PY 0.00002 -0.00007 -0.00003 -0.00002 0.00001 148 3PZ -0.00005 -0.00013 0.00000 0.00014 -0.00035 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00003 161 3PX 0.00000 -0.00001 0.00000 0.00000 0.00013 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00004 0.00000 0.00004 0.00000 0.00036 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00000 0.00000 0.00005 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00003 0.00019 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S -0.00005 -0.00002 -0.00001 -0.00014 -0.00231 183 2S -0.00188 -0.00014 -0.00015 -0.00395 -0.01050 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 185 2S 0.00002 0.00009 0.00014 -0.00001 -0.00003 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.23548 57 3PY 0.00000 0.27450 58 3PZ 0.00000 0.00000 0.33568 59 4XX 0.00000 0.00000 0.00000 0.00074 60 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 61 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 67 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 69 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 70 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 71 3PX 0.00197 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 73 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 74 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 76 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 77 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00007 0.00001 -0.00001 0.00000 0.00000 86 3PX 0.00002 0.00002 0.00000 0.00000 0.00000 87 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 88 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00007 -0.00004 0.00000 0.00000 0.00000 101 3PX 0.00007 0.00013 0.00001 0.00000 0.00000 102 3PY -0.00023 0.00002 -0.00002 0.00000 0.00000 103 3PZ 0.00000 0.00002 0.00001 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00003 -0.00001 0.00003 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 115 3S 0.00010 0.00009 -0.00006 0.00000 0.00000 116 3PX 0.00072 -0.00021 0.00090 -0.00002 0.00000 117 3PY 0.00007 -0.00002 0.00005 -0.00001 0.00000 118 3PZ 0.00039 0.00002 0.00010 -0.00001 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00007 0.00000 -0.00004 0.00000 0.00000 127 2PX -0.00015 -0.00004 -0.00005 0.00000 0.00000 128 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 2PZ -0.00006 -0.00001 0.00002 0.00000 0.00000 130 3S 0.00108 0.00004 0.00114 0.00001 0.00000 131 3PX 0.00001 -0.00038 0.00081 0.00001 -0.00003 132 3PY -0.00010 -0.00009 -0.00014 0.00000 0.00000 133 3PZ 0.00099 -0.00013 0.00064 0.00001 -0.00001 134 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ -0.00002 0.00000 -0.00001 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00021 0.00000 -0.00002 0.00000 0.00000 142 2PX -0.00135 0.00001 -0.00019 0.00001 0.00000 143 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 144 2PZ -0.00006 0.00000 0.00006 0.00000 0.00000 145 3S -0.00356 -0.00006 -0.00072 0.00001 0.00002 146 3PX -0.00697 0.00021 -0.00104 0.00023 -0.00004 147 3PY -0.00044 -0.00023 -0.00009 0.00000 0.00000 148 3PZ -0.00072 -0.00002 0.00126 0.00002 0.00000 149 4XX 0.00005 0.00000 0.00001 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00014 -0.00002 -0.00003 0.00000 0.00000 161 3PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 162 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00006 0.00000 0.00005 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S -0.00001 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 0.00025 0.00003 -0.00001 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00014 0.00000 -0.00006 0.00000 0.00000 178 18 H 1S -0.00001 0.00000 -0.00002 0.00000 0.00000 179 2S 0.00014 0.00000 0.00013 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00014 -0.00014 -0.00334 0.00002 0.00000 183 2S 0.00252 -0.00045 -0.01532 0.00006 0.00015 184 21 H 1S 0.00002 0.00003 0.00001 0.00000 0.00000 185 2S 0.00085 0.00113 -0.00016 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00115 62 4XY 0.00000 0.00154 63 4XZ 0.00000 0.00000 0.00055 64 4YZ 0.00000 0.00000 0.00000 0.00156 65 7 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 66 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 71 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 72 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.00001 0.00000 0.00000 0.00000 0.00000 131 3PX 0.00003 0.00000 0.00004 0.00000 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00002 0.00000 0.00000 0.00000 0.00000 146 3PX -0.00002 0.00001 0.00002 0.00000 0.00000 147 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00000 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00005 0.00001 0.00005 0.00001 0.00000 183 2S 0.00026 0.00002 0.00006 0.00004 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00013 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.50274 67 2PX 0.00000 0.61886 68 2PY 0.00000 0.00000 0.66752 69 2PZ 0.00000 0.00000 0.00000 0.74391 70 3S 0.45392 0.00000 0.00000 0.00000 0.76073 71 3PX 0.00000 0.18658 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.21363 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.24769 0.00000 74 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 75 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 76 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00756 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 0.00003 86 3PX 0.00000 -0.00001 0.00000 0.00000 0.00013 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 97 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00041 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00003 -0.00041 -0.00001 -0.00010 -0.00081 101 3PX -0.00020 -0.00134 0.00003 -0.00016 -0.00262 102 3PY 0.00002 -0.00007 -0.00003 -0.00002 0.00001 103 3PZ -0.00005 -0.00013 0.00000 0.00014 -0.00035 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 112 2PX 0.00000 0.00000 0.00000 0.00000 -0.00015 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 115 3S -0.00004 0.00012 0.00000 0.00015 -0.00009 116 3PX -0.00008 -0.00009 -0.00003 0.00008 -0.00141 117 3PY 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 118 3PZ -0.00004 0.00012 -0.00001 0.00015 -0.00037 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00001 0.00001 0.00001 -0.00001 0.00005 131 3PX 0.00001 0.00006 0.00000 0.00007 -0.00003 132 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 133 3PZ 0.00001 0.00003 0.00001 0.00001 0.00006 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 146 3PX 0.00001 0.00001 0.00001 0.00000 0.00012 147 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00004 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00001 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 173 2S 0.00004 0.00000 0.00004 0.00000 0.00036 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00003 0.00019 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00002 0.00009 0.00014 -0.00001 -0.00002 184 21 H 1S -0.00005 -0.00002 -0.00001 -0.00014 -0.00231 185 2S -0.00188 -0.00014 -0.00015 -0.00395 -0.01050 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00005 71 72 73 74 75 71 3PX 0.23550 72 3PY 0.00000 0.27452 73 3PZ 0.00000 0.00000 0.33564 74 4XX 0.00000 0.00000 0.00000 0.00074 75 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 76 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00014 -0.00002 -0.00003 0.00000 0.00000 86 3PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 87 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00006 0.00000 0.00005 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00021 0.00000 -0.00002 0.00000 0.00000 97 2PX -0.00135 0.00001 -0.00019 0.00001 0.00000 98 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 99 2PZ -0.00006 0.00000 0.00006 0.00000 0.00000 100 3S -0.00356 -0.00006 -0.00072 0.00001 0.00002 101 3PX -0.00697 0.00021 -0.00104 0.00023 -0.00004 102 3PY -0.00044 -0.00023 -0.00009 0.00000 0.00000 103 3PZ -0.00072 -0.00002 0.00126 0.00002 0.00000 104 4XX 0.00005 0.00000 0.00001 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00007 0.00000 -0.00004 0.00000 0.00000 112 2PX -0.00015 -0.00004 -0.00005 0.00000 0.00000 113 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 114 2PZ -0.00006 -0.00001 0.00002 0.00000 0.00000 115 3S 0.00108 0.00004 0.00114 0.00001 0.00000 116 3PX 0.00001 -0.00038 0.00081 0.00001 -0.00003 117 3PY -0.00010 -0.00009 -0.00014 0.00000 0.00000 118 3PZ 0.00099 -0.00013 0.00064 0.00001 -0.00001 119 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ -0.00002 0.00000 -0.00001 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00003 -0.00001 0.00003 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 130 3S 0.00010 0.00009 -0.00006 0.00000 0.00000 131 3PX 0.00072 -0.00021 0.00090 -0.00002 0.00000 132 3PY 0.00007 -0.00002 0.00005 -0.00001 0.00000 133 3PZ 0.00039 0.00002 0.00010 -0.00001 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S -0.00007 -0.00004 0.00000 0.00000 0.00000 146 3PX 0.00007 0.00013 0.00001 0.00000 0.00000 147 3PY -0.00023 0.00002 -0.00002 0.00000 0.00000 148 3PZ 0.00000 0.00002 0.00001 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00007 0.00001 -0.00001 0.00000 0.00000 161 3PX 0.00002 0.00002 0.00000 0.00000 0.00000 162 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 163 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S -0.00002 0.00000 0.00000 0.00000 0.00000 172 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 173 2S 0.00001 0.00025 0.00003 -0.00001 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 180 19 H 1S -0.00001 0.00000 -0.00002 0.00000 0.00000 181 2S 0.00014 0.00000 0.00013 0.00000 0.00000 182 20 H 1S 0.00002 0.00003 0.00001 0.00000 0.00000 183 2S 0.00085 0.00113 -0.00016 0.00000 0.00002 184 21 H 1S 0.00014 -0.00014 -0.00334 0.00002 0.00000 185 2S 0.00252 -0.00045 -0.01532 0.00006 0.00015 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00014 0.00000 -0.00006 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00115 77 4XY 0.00000 0.00154 78 4XZ 0.00000 0.00000 0.00055 79 4YZ 0.00000 0.00000 0.00000 0.00156 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 2.05093 81 2S 0.00000 0.00000 0.00000 0.00000 -0.01173 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 -0.03468 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00136 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00123 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00136 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00020 97 2PX 0.00000 0.00000 0.00000 0.00000 -0.00048 98 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 100 3S 0.00002 0.00000 0.00000 0.00000 0.00005 101 3PX -0.00002 0.00001 0.00002 0.00000 -0.00012 102 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00021 103 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00038 104 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 106 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 107 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 108 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00001 0.00000 0.00000 0.00000 0.00002 116 3PX 0.00003 0.00000 0.00004 0.00000 0.00006 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00001 0.00000 0.00005 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.00000 0.00000 0.00000 0.00002 131 3PX 0.00001 0.00001 0.00000 0.00000 0.00001 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00105 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S 0.00000 0.00000 0.00000 0.00000 0.00033 161 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.00000 0.00000 -0.00140 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 -0.00011 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 171 2S 0.00000 0.00000 0.00000 0.00000 -0.00062 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00017 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00010 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00005 0.00001 0.00005 0.00001 0.00000 185 2S 0.00026 0.00002 0.00006 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00014 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00165 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00051 81 82 83 84 85 81 2S 0.30675 82 2PX 0.00000 0.39947 83 2PY 0.00000 0.00000 0.38111 84 2PZ 0.00000 0.00000 0.00000 0.40015 85 3S 0.23024 0.00000 0.00000 0.00000 0.31662 86 3PX 0.00000 0.10533 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.09958 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.10200 0.00000 89 4XX -0.00117 0.00000 0.00000 0.00000 0.00038 90 4YY -0.00374 0.00000 0.00000 0.00000 -0.00323 91 4ZZ -0.00110 0.00000 0.00000 0.00000 -0.00091 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00020 -0.00064 -0.00019 -0.00062 0.00028 96 2S 0.00515 0.01323 0.00380 0.01221 0.00640 97 2PX 0.00948 0.00743 0.00742 0.01971 0.00839 98 2PY 0.00422 0.00782 -0.00061 0.00706 0.01040 99 2PZ 0.01171 0.02213 0.00604 0.00977 0.01788 100 3S 0.00398 0.01011 0.00280 0.01394 -0.00481 101 3PX 0.00414 -0.00083 0.00414 0.00690 -0.00514 102 3PY 0.00297 0.00089 -0.00148 0.00184 0.00622 103 3PZ 0.00604 0.01048 0.00316 -0.00057 0.01217 104 4XX 0.00042 -0.00061 0.00035 0.00093 0.00131 105 4YY -0.00028 -0.00027 -0.00006 -0.00028 -0.00156 106 4ZZ 0.00022 0.00060 0.00031 -0.00077 0.00064 107 4XY 0.00037 0.00020 0.00004 0.00058 0.00018 108 4XZ 0.00108 0.00032 0.00059 0.00036 0.00073 109 4YZ 0.00043 0.00066 0.00003 0.00028 0.00027 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 111 2S -0.00004 -0.00006 0.00000 -0.00018 -0.00071 112 2PX -0.00006 0.00004 0.00000 -0.00015 -0.00205 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 114 2PZ -0.00014 -0.00026 0.00000 -0.00039 -0.00159 115 3S -0.00047 0.00037 -0.00002 -0.00145 0.00196 116 3PX -0.00094 0.00032 0.00002 -0.00148 -0.00721 117 3PY -0.00004 -0.00004 0.00017 -0.00016 -0.00019 118 3PZ -0.00079 0.00003 -0.00003 -0.00113 0.00182 119 4XX 0.00000 0.00000 0.00000 0.00001 0.00005 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00012 121 4ZZ 0.00001 0.00003 0.00000 0.00004 0.00023 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00001 0.00002 0.00000 0.00004 0.00007 124 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 126 2S 0.00000 0.00000 0.00000 -0.00001 -0.00042 127 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00012 128 2PY 0.00000 -0.00001 0.00001 -0.00002 -0.00033 129 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00038 130 3S -0.00038 -0.00067 -0.00021 -0.00082 -0.00472 131 3PX -0.00025 -0.00013 0.00023 -0.00037 -0.00083 132 3PY -0.00015 -0.00021 0.00009 -0.00079 -0.00209 133 3PZ -0.00013 -0.00049 -0.00050 -0.00015 -0.00151 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 136 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 137 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 139 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 141 2S -0.00002 -0.00002 -0.00011 -0.00002 -0.00053 142 2PX -0.00002 -0.00001 -0.00011 -0.00002 0.00050 143 2PY -0.00008 -0.00002 -0.00027 -0.00003 -0.00351 144 2PZ -0.00002 -0.00002 -0.00006 -0.00001 -0.00080 145 3S -0.00029 0.00030 -0.00115 -0.00023 -0.00131 146 3PX -0.00019 0.00004 -0.00077 -0.00017 0.00307 147 3PY -0.00092 0.00112 -0.00109 0.00066 -0.00620 148 3PZ -0.00047 -0.00065 -0.00094 0.00002 -0.00390 149 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00008 150 4YY 0.00001 0.00000 0.00005 0.00000 0.00027 151 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00006 152 4XY 0.00000 0.00000 0.00003 0.00000 0.00004 153 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00002 0.00000 0.00003 155 13 C 1S -0.00013 0.00000 -0.00105 0.00000 0.00033 156 2S 0.00357 0.00000 0.02295 0.00000 0.00284 157 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 158 2PY 0.02295 0.00000 0.07743 0.00000 0.02725 159 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 160 3S 0.00284 0.00000 0.02725 0.00000 -0.01130 161 3PX 0.00000 -0.00173 0.00000 0.00000 0.00000 162 3PY 0.02012 0.00000 0.03429 0.00000 0.01588 163 3PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 164 4XX -0.00023 0.00000 -0.00059 0.00000 -0.00138 165 4YY 0.00253 0.00000 0.00253 0.00000 0.00379 166 4ZZ -0.00022 0.00000 -0.00062 0.00000 -0.00065 167 4XY 0.00000 0.00109 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00109 0.00000 170 14 H 1S 0.02754 0.08145 0.00962 0.00593 0.03249 171 2S 0.01033 0.05296 0.00575 0.00399 0.00685 172 15 H 1S -0.00012 -0.00015 -0.00028 -0.00011 -0.00433 173 2S -0.00247 -0.00265 -0.00439 -0.00188 -0.01674 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 175 2S 0.00006 0.00002 0.00028 0.00002 0.00133 176 17 H 1S -0.00011 -0.00001 -0.00033 -0.00012 -0.00129 177 2S -0.00181 -0.00019 -0.00489 -0.00166 -0.00249 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 181 2S 0.00008 0.00013 0.00001 0.00027 0.00142 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 183 2S 0.00002 0.00000 -0.00001 -0.00002 0.00065 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00035 185 2S -0.00012 0.00003 0.00002 0.00017 -0.00165 186 22 H 1S -0.00013 -0.00014 -0.00033 -0.00001 -0.00222 187 2S -0.00231 -0.00158 -0.00474 -0.00023 -0.00949 188 23 H 1S 0.02726 0.00379 0.01177 0.08206 0.02945 189 2S 0.00973 0.00278 0.00735 0.05512 -0.00242 86 87 88 89 90 86 3PX 0.08894 87 3PY 0.00000 0.08741 88 3PZ 0.00000 0.00000 0.08364 89 4XX 0.00000 0.00000 0.00000 0.00161 90 4YY 0.00000 0.00000 0.00000 -0.00013 0.00123 91 4ZZ 0.00000 0.00000 0.00000 -0.00022 -0.00010 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00067 -0.00022 -0.00061 -0.00001 0.00000 96 2S 0.01062 0.00175 0.01011 0.00020 -0.00018 97 2PX -0.00107 0.00522 0.01285 -0.00058 -0.00015 98 2PY 0.00493 0.00043 0.00455 0.00027 -0.00006 99 2PZ 0.01370 0.00356 -0.00081 0.00081 -0.00016 100 3S 0.00530 0.00027 0.00943 0.00087 -0.00033 101 3PX -0.00502 0.00442 0.00660 -0.00132 0.00012 102 3PY 0.00062 -0.00070 0.00083 0.00038 -0.00035 103 3PZ 0.00828 0.00153 -0.00343 0.00124 -0.00033 104 4XX -0.00060 0.00037 0.00097 0.00005 -0.00003 105 4YY -0.00062 -0.00036 -0.00059 -0.00002 0.00002 106 4ZZ 0.00079 0.00021 -0.00074 -0.00009 -0.00003 107 4XY 0.00000 0.00009 0.00014 -0.00001 0.00000 108 4XZ 0.00000 0.00017 0.00000 0.00003 -0.00004 109 4YZ 0.00019 0.00005 0.00000 -0.00001 0.00000 110 10 C 1S 0.00004 0.00000 0.00012 0.00000 0.00000 111 2S -0.00086 0.00003 -0.00201 0.00000 0.00000 112 2PX 0.00011 0.00004 -0.00037 -0.00001 0.00000 113 2PY 0.00003 0.00013 -0.00001 0.00000 0.00000 114 2PZ -0.00298 0.00007 -0.00291 0.00001 0.00000 115 3S 0.00125 0.00007 -0.00137 -0.00003 -0.00007 116 3PX -0.00007 0.00009 -0.00113 -0.00023 0.00001 117 3PY -0.00003 0.00106 -0.00025 -0.00001 0.00000 118 3PZ -0.00127 0.00000 -0.00149 0.00016 -0.00010 119 4XX 0.00003 0.00000 0.00014 0.00000 0.00000 120 4YY -0.00008 0.00000 -0.00013 0.00000 0.00000 121 4ZZ 0.00023 0.00000 0.00024 0.00000 0.00000 122 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 123 4XZ 0.00004 0.00000 0.00016 0.00000 0.00000 124 4YZ -0.00001 -0.00006 -0.00001 0.00000 0.00000 125 11 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 126 2S -0.00016 -0.00023 -0.00023 0.00000 0.00000 127 2PX -0.00001 0.00041 0.00000 0.00000 0.00000 128 2PY -0.00039 0.00008 -0.00044 0.00000 0.00000 129 2PZ 0.00004 -0.00088 -0.00001 0.00000 0.00000 130 3S -0.00270 -0.00122 -0.00311 -0.00001 0.00001 131 3PX 0.00002 0.00170 -0.00033 0.00002 -0.00003 132 3PY -0.00093 -0.00003 -0.00223 -0.00005 0.00003 133 3PZ -0.00135 -0.00232 -0.00045 -0.00002 -0.00001 134 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 135 4YY -0.00001 0.00004 -0.00001 0.00000 0.00000 136 4ZZ 0.00002 -0.00006 -0.00001 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00000 139 4YZ -0.00002 0.00000 -0.00002 0.00000 0.00000 140 12 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000 141 2S -0.00025 -0.00230 -0.00033 0.00000 0.00000 142 2PX 0.00003 -0.00058 0.00000 0.00000 0.00000 143 2PY -0.00004 -0.00465 -0.00042 0.00000 0.00001 144 2PZ -0.00033 -0.00096 0.00003 0.00000 0.00001 145 3S 0.00110 -0.00452 -0.00082 -0.00002 0.00002 146 3PX 0.00056 -0.00001 -0.00001 0.00010 -0.00010 147 3PY 0.00211 -0.00397 0.00054 0.00000 0.00004 148 3PZ -0.00137 -0.00237 0.00059 -0.00002 0.00003 149 4XX 0.00000 -0.00013 -0.00002 0.00000 0.00000 150 4YY -0.00001 0.00057 0.00002 0.00000 0.00000 151 4ZZ -0.00001 -0.00012 0.00001 0.00000 0.00000 152 4XY 0.00000 0.00010 0.00001 0.00000 0.00000 153 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 154 4YZ 0.00001 0.00008 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 -0.00140 0.00000 0.00000 -0.00011 156 2S 0.00000 0.02012 0.00000 -0.00023 0.00253 157 2PX -0.00174 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.03429 0.00000 -0.00059 0.00253 159 2PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 160 3S 0.00000 0.01588 0.00000 -0.00138 0.00379 161 3PX -0.00450 0.00000 0.00000 0.00000 0.00000 162 3PY 0.00000 0.01485 0.00000 -0.00137 0.00190 163 3PZ 0.00000 0.00000 -0.00302 0.00000 0.00000 164 4XX 0.00000 -0.00137 0.00000 0.00000 -0.00001 165 4YY 0.00000 0.00190 0.00000 -0.00001 -0.00003 166 4ZZ 0.00000 -0.00137 0.00000 0.00000 -0.00002 167 4XY 0.00077 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00071 0.00000 0.00000 170 14 H 1S 0.05359 0.00702 0.00301 0.00518 -0.00087 171 2S 0.05342 0.00608 0.00312 0.00547 -0.00158 172 15 H 1S -0.00193 -0.00115 -0.00145 0.00000 0.00004 173 2S -0.00634 -0.00515 -0.00463 -0.00017 0.00064 174 16 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 175 2S 0.00008 0.00299 0.00013 0.00000 0.00000 176 17 H 1S -0.00003 -0.00262 -0.00133 0.00000 0.00002 177 2S -0.00029 -0.00791 -0.00417 0.00024 -0.00015 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00003 -0.00001 -0.00009 0.00000 0.00000 180 19 H 1S 0.00010 0.00002 0.00012 0.00000 0.00000 181 2S 0.00127 0.00016 0.00197 0.00000 0.00000 182 20 H 1S -0.00002 0.00000 -0.00001 0.00000 0.00000 183 2S -0.00022 -0.00004 -0.00021 0.00001 0.00000 184 21 H 1S -0.00019 -0.00006 -0.00020 0.00000 0.00000 185 2S 0.00045 0.00004 -0.00017 -0.00009 0.00001 186 22 H 1S -0.00148 -0.00193 -0.00002 -0.00001 0.00003 187 2S -0.00415 -0.00662 -0.00039 -0.00008 -0.00005 188 23 H 1S 0.00217 0.00756 0.05194 -0.00099 -0.00081 189 2S 0.00261 0.00717 0.05288 -0.00306 -0.00121 91 92 93 94 95 91 4ZZ 0.00156 92 4XY 0.00000 0.00089 93 4XZ 0.00000 0.00000 0.00065 94 4YZ 0.00000 0.00000 0.00000 0.00095 95 9 C 1S -0.00001 -0.00003 -0.00007 -0.00003 2.05494 96 2S 0.00030 0.00045 0.00120 0.00043 -0.01338 97 2PX 0.00102 0.00019 0.00038 0.00067 0.00000 98 2PY 0.00026 0.00003 0.00065 0.00003 0.00000 99 2PZ -0.00066 0.00068 0.00044 0.00025 0.00000 100 3S -0.00007 0.00016 0.00057 0.00022 -0.03626 101 3PX 0.00173 0.00000 0.00000 0.00015 0.00000 102 3PY 0.00001 0.00014 0.00006 0.00011 0.00000 103 3PZ -0.00087 0.00018 0.00000 0.00000 0.00000 104 4XX -0.00010 -0.00003 -0.00003 0.00001 -0.00092 105 4YY -0.00004 0.00000 -0.00002 0.00000 -0.00146 106 4ZZ 0.00005 0.00000 -0.00002 -0.00003 -0.00109 107 4XY -0.00002 0.00000 0.00002 0.00000 0.00000 108 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 109 4YZ -0.00002 0.00000 0.00001 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00002 0.00000 0.00000 0.00000 -0.00060 112 2PX 0.00006 0.00000 0.00000 0.00000 -0.00008 113 2PY 0.00000 0.00000 0.00000 0.00000 -0.00064 114 2PZ 0.00004 0.00000 0.00003 0.00000 -0.00230 115 3S 0.00018 0.00000 0.00002 0.00000 0.00057 116 3PX 0.00049 0.00000 0.00000 0.00000 0.00019 117 3PY 0.00002 -0.00002 0.00000 -0.00005 -0.00040 118 3PZ 0.00005 0.00000 0.00008 0.00000 -0.00061 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00012 122 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 124 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00003 0.00001 -0.00003 0.00000 -0.00001 131 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00002 0.00000 -0.00002 0.00002 0.00010 133 3PZ 0.00006 0.00002 0.00000 -0.00001 -0.00009 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 143 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 144 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 145 3S 0.00001 0.00001 -0.00001 0.00004 0.00007 146 3PX -0.00008 0.00000 0.00000 0.00005 0.00000 147 3PY -0.00003 0.00000 0.00002 0.00002 0.00010 148 3PZ 0.00003 0.00006 0.00000 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00022 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00109 0.00000 0.00000 0.00000 158 2PY -0.00062 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00109 0.00000 160 3S -0.00065 0.00000 0.00000 0.00000 -0.00001 161 3PX 0.00000 0.00077 0.00000 0.00000 0.00000 162 3PY -0.00137 0.00000 0.00000 0.00000 0.00009 163 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 -0.00014 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00000 170 14 H 1S -0.00094 0.00172 0.00078 0.00010 0.00000 171 2S -0.00262 0.00038 0.00015 0.00003 0.00017 172 15 H 1S -0.00001 0.00002 0.00000 0.00002 -0.00197 173 2S -0.00018 0.00005 -0.00006 0.00005 -0.00122 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 177 2S -0.00007 0.00002 0.00000 0.00030 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00002 0.00000 0.00000 0.00000 0.00026 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00005 0.00000 0.00001 0.00000 0.00003 186 22 H 1S 0.00000 0.00006 0.00000 0.00001 0.00000 187 2S 0.00021 0.00029 0.00000 0.00003 0.00000 188 23 H 1S 0.00520 0.00006 0.00046 0.00199 0.00000 189 2S 0.00568 0.00002 0.00009 0.00044 0.00018 96 97 98 99 100 96 2S 0.32601 97 2PX 0.00000 0.34892 98 2PY 0.00000 0.00000 0.41139 99 2PZ 0.00000 0.00000 0.00000 0.39189 100 3S 0.23449 0.00000 0.00000 0.00000 0.29353 101 3PX 0.00000 0.11486 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.07561 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.09431 0.00000 104 4XX -0.00901 0.00000 0.00000 0.00000 -0.00635 105 4YY 0.00117 0.00000 0.00000 0.00000 0.00257 106 4ZZ -0.00529 0.00000 0.00000 0.00000 -0.00501 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.00055 -0.00010 -0.00069 -0.00217 -0.00073 111 2S 0.01175 0.00158 0.00979 0.03227 0.01369 112 2PX 0.00108 0.01559 -0.00035 0.01188 0.00012 113 2PY 0.00957 0.00035 -0.00037 0.02708 0.00626 114 2PZ 0.03311 0.00937 0.02652 0.03738 0.03440 115 3S 0.00549 0.00072 0.01079 0.01333 -0.01157 116 3PX -0.00087 0.02582 -0.00098 0.00535 -0.00246 117 3PY 0.00361 -0.00025 0.00131 0.01497 0.00205 118 3PZ 0.01569 0.00447 0.00874 0.00075 0.01608 119 4XX -0.00036 0.00004 -0.00019 -0.00062 -0.00084 120 4YY -0.00045 -0.00002 -0.00027 -0.00071 -0.00065 121 4ZZ 0.00171 0.00041 0.00200 -0.00077 0.00205 122 4XY 0.00010 0.00035 0.00000 0.00029 0.00005 123 4XZ 0.00017 0.00110 0.00021 0.00021 0.00000 124 4YZ 0.00145 0.00027 -0.00003 0.00176 0.00074 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 126 2S -0.00009 0.00000 -0.00024 -0.00016 -0.00115 127 2PX -0.00002 -0.00004 -0.00002 -0.00002 -0.00026 128 2PY -0.00030 0.00000 -0.00052 -0.00036 -0.00152 129 2PZ -0.00005 -0.00001 -0.00005 -0.00005 -0.00166 130 3S -0.00108 -0.00004 -0.00519 0.00148 -0.00123 131 3PX -0.00010 -0.00102 0.00000 0.00004 -0.00022 132 3PY -0.00226 -0.00028 -0.00558 0.00101 -0.00338 133 3PZ 0.00033 -0.00020 0.00026 0.00050 -0.00104 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 135 4YY 0.00002 0.00001 0.00006 0.00003 0.00012 136 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00003 137 4XY 0.00000 0.00002 0.00000 0.00001 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00003 0.00001 0.00008 0.00003 0.00022 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 141 2S -0.00002 0.00000 -0.00006 0.00000 -0.00081 142 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 143 2PY -0.00006 0.00000 -0.00019 0.00000 -0.00121 144 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 145 3S -0.00081 0.00000 -0.00121 0.00000 -0.00459 146 3PX 0.00000 -0.00162 0.00000 0.00000 0.00000 147 3PY -0.00055 0.00000 0.00107 0.00000 -0.00156 148 3PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00001 0.00000 0.00002 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00002 -0.00002 -0.00008 -0.00002 -0.00029 157 2PX -0.00002 -0.00001 -0.00002 -0.00002 0.00030 158 2PY -0.00011 -0.00011 -0.00027 -0.00006 -0.00115 159 2PZ -0.00002 -0.00002 -0.00003 -0.00001 -0.00023 160 3S -0.00053 0.00050 -0.00351 -0.00080 -0.00131 161 3PX -0.00025 0.00003 -0.00004 -0.00033 0.00110 162 3PY -0.00230 -0.00057 -0.00465 -0.00096 -0.00452 163 3PZ -0.00033 0.00000 -0.00042 0.00003 -0.00082 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 165 4YY 0.00000 0.00000 0.00001 0.00001 0.00002 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 167 4XY 0.00001 0.00000 0.00002 0.00001 0.00001 168 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4YZ 0.00000 0.00001 0.00001 0.00001 0.00004 170 14 H 1S -0.00018 -0.00038 -0.00001 -0.00009 -0.00075 171 2S -0.00314 -0.00668 -0.00010 -0.00069 -0.00116 172 15 H 1S 0.03104 0.00168 0.09662 0.00025 0.04211 173 2S 0.01265 0.00087 0.06397 -0.00001 0.02299 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00002 0.00000 0.00006 0.00000 0.00022 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 177 2S 0.00008 0.00000 0.00015 0.00016 0.00050 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00011 179 2S 0.00013 -0.00001 0.00019 0.00034 0.00160 180 19 H 1S -0.00021 -0.00005 0.00000 -0.00066 -0.00370 181 2S -0.00353 -0.00094 0.00000 -0.01003 -0.01436 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00001 0.00005 0.00004 0.00005 0.00013 184 21 H 1S -0.00002 -0.00004 0.00000 -0.00005 -0.00085 185 2S -0.00061 -0.00176 -0.00001 -0.00193 -0.00506 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 187 2S 0.00006 0.00021 0.00010 0.00001 -0.00016 188 23 H 1S -0.00014 -0.00004 0.00000 -0.00050 -0.00280 189 2S -0.00271 0.00023 -0.00011 -0.00843 -0.01128 101 102 103 104 105 101 3PX 0.13463 102 3PY 0.00000 0.05435 103 3PZ 0.00000 0.00000 0.08684 104 4XX 0.00000 0.00000 0.00000 0.00127 105 4YY 0.00000 0.00000 0.00000 -0.00013 0.00185 106 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00028 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00003 -0.00067 -0.00155 0.00001 0.00002 111 2S -0.00012 0.00768 0.01812 -0.00053 -0.00046 112 2PX 0.02860 -0.00075 0.00650 0.00006 -0.00001 113 2PY -0.00001 -0.00083 0.01219 -0.00020 -0.00025 114 2PZ 0.00426 0.01064 0.00355 -0.00091 -0.00035 115 3S 0.00067 0.00480 0.00210 -0.00040 -0.00145 116 3PX 0.04682 -0.00117 0.00504 -0.00018 -0.00002 117 3PY -0.00111 0.00080 0.01101 -0.00046 -0.00041 118 3PZ 0.00456 0.00413 0.00064 -0.00021 -0.00028 119 4XX -0.00011 -0.00027 -0.00018 0.00002 0.00000 120 4YY -0.00014 -0.00054 -0.00048 -0.00001 0.00004 121 4ZZ 0.00051 0.00077 -0.00084 0.00001 -0.00017 122 4XY 0.00034 0.00000 0.00009 0.00000 0.00000 123 4XZ 0.00069 0.00000 0.00003 0.00000 -0.00004 124 4YZ 0.00003 0.00005 0.00010 -0.00005 0.00001 125 11 C 1S 0.00000 0.00007 0.00007 0.00000 0.00000 126 2S -0.00001 -0.00138 -0.00140 0.00000 0.00003 127 2PX -0.00115 -0.00035 -0.00034 0.00000 0.00000 128 2PY -0.00027 0.00058 -0.00242 0.00000 0.00014 129 2PZ -0.00016 -0.00015 -0.00021 0.00000 0.00001 130 3S -0.00079 -0.00657 0.00329 -0.00007 0.00044 131 3PX -0.00495 -0.00034 -0.00048 0.00000 -0.00002 132 3PY -0.00136 -0.00205 0.00197 -0.00017 0.00071 133 3PZ -0.00076 0.00089 -0.00057 -0.00006 0.00000 134 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 135 4YY 0.00003 0.00017 -0.00003 0.00000 0.00000 136 4ZZ -0.00003 0.00008 0.00011 0.00000 0.00000 137 4XY 0.00022 -0.00001 0.00006 0.00000 0.00000 138 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00003 0.00021 0.00003 0.00000 0.00000 140 12 C 1S 0.00000 0.00010 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00055 0.00000 0.00000 0.00000 142 2PX -0.00162 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00107 0.00000 0.00000 0.00001 144 2PZ 0.00000 0.00000 -0.00080 0.00000 0.00000 145 3S 0.00000 -0.00156 0.00000 0.00000 0.00002 146 3PX -0.00866 0.00000 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00452 0.00000 0.00000 -0.00003 148 3PZ 0.00000 0.00000 -0.00320 0.00000 0.00000 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 151 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 152 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 155 13 C 1S 0.00000 0.00004 0.00003 0.00000 0.00000 156 2S -0.00019 -0.00092 -0.00047 0.00000 0.00001 157 2PX 0.00004 0.00112 -0.00065 0.00000 0.00000 158 2PY -0.00077 -0.00110 -0.00094 -0.00001 0.00005 159 2PZ -0.00016 0.00066 0.00002 0.00000 0.00000 160 3S 0.00307 -0.00621 -0.00390 -0.00008 0.00027 161 3PX 0.00056 0.00211 -0.00136 0.00000 -0.00001 162 3PY -0.00001 -0.00398 -0.00237 -0.00013 0.00057 163 3PZ -0.00001 0.00054 0.00059 -0.00002 0.00002 164 4XX 0.00010 0.00000 -0.00002 0.00000 0.00000 165 4YY -0.00010 0.00004 0.00003 0.00000 0.00000 166 4ZZ -0.00008 -0.00003 0.00003 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 168 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 169 4YZ 0.00005 0.00002 0.00000 0.00000 0.00000 170 14 H 1S -0.00496 0.00025 -0.00047 0.00013 0.00000 171 2S -0.01771 0.00063 0.00029 0.00093 -0.00012 172 15 H 1S 0.00016 0.04339 0.00025 -0.00100 0.00749 173 2S -0.00061 0.04211 -0.00009 -0.00193 0.00678 174 16 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 175 2S 0.00003 -0.00012 0.00001 0.00000 0.00000 176 17 H 1S 0.00000 -0.00004 0.00007 0.00000 0.00000 177 2S -0.00026 -0.00014 0.00108 0.00001 -0.00002 178 18 H 1S 0.00000 0.00005 0.00019 0.00000 0.00000 179 2S -0.00013 0.00099 0.00242 0.00000 -0.00002 180 19 H 1S 0.00035 -0.00008 -0.00328 0.00001 -0.00001 181 2S 0.00090 -0.00023 -0.01419 0.00032 -0.00036 182 20 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00000 183 2S 0.00076 -0.00011 0.00058 0.00000 0.00000 184 21 H 1S -0.00135 -0.00001 -0.00053 0.00000 0.00000 185 2S -0.00783 -0.00004 -0.00547 -0.00003 -0.00001 186 22 H 1S 0.00020 -0.00011 0.00004 0.00000 0.00000 187 2S 0.00182 -0.00020 0.00028 0.00000 -0.00002 188 23 H 1S 0.00059 0.00001 -0.00303 -0.00001 0.00000 189 2S 0.00426 -0.00019 -0.01434 -0.00034 -0.00014 106 107 108 109 110 106 4ZZ 0.00134 107 4XY 0.00000 0.00038 108 4XZ 0.00000 0.00000 0.00090 109 4YZ 0.00000 0.00000 0.00000 0.00071 110 10 C 1S -0.00014 -0.00001 -0.00002 -0.00013 2.05282 111 2S 0.00189 0.00009 0.00017 0.00141 -0.01370 112 2PX 0.00049 0.00029 0.00134 0.00027 0.00000 113 2PY 0.00199 0.00000 0.00012 -0.00004 0.00000 114 2PZ -0.00092 0.00026 0.00019 0.00193 0.00000 115 3S 0.00253 0.00003 0.00004 0.00037 -0.02917 116 3PX 0.00048 0.00021 0.00103 0.00002 0.00000 117 3PY 0.00106 -0.00001 -0.00002 -0.00001 0.00000 118 3PZ -0.00076 0.00004 0.00003 0.00005 0.00000 119 4XX -0.00002 0.00000 0.00000 -0.00004 -0.00098 120 4YY -0.00012 0.00000 -0.00002 0.00000 -0.00134 121 4ZZ 0.00004 0.00000 0.00004 -0.00008 -0.00141 122 4XY -0.00002 0.00000 -0.00001 0.00000 0.00000 123 4XZ 0.00005 0.00002 -0.00002 -0.00001 0.00000 124 4YZ -0.00009 0.00000 -0.00003 0.00002 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00001 0.00000 0.00000 0.00001 -0.00046 127 2PX 0.00000 0.00001 0.00001 0.00000 0.00000 128 2PY -0.00002 0.00000 0.00000 0.00009 -0.00253 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.00011 0.00000 -0.00002 0.00013 -0.00031 131 3PX 0.00003 0.00005 0.00010 0.00000 0.00000 132 3PY -0.00016 0.00000 -0.00001 0.00016 -0.00167 133 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 -0.00026 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S 0.00001 0.00000 0.00000 0.00000 0.00005 146 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 147 3PY -0.00002 0.00000 0.00000 0.00000 0.00007 148 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00007 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY -0.00001 0.00003 -0.00001 0.00002 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00006 0.00004 0.00000 0.00003 0.00002 161 3PX -0.00001 0.00000 0.00000 0.00001 0.00001 162 3PY -0.00012 0.00010 -0.00006 0.00008 0.00001 163 3PZ 0.00001 0.00001 0.00000 0.00000 0.00001 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 171 2S -0.00025 -0.00002 0.00001 -0.00001 0.00000 172 15 H 1S -0.00121 0.00018 0.00001 0.00002 0.00000 173 2S -0.00286 0.00003 0.00000 0.00001 0.00019 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00001 0.00000 0.00000 0.00000 0.00019 180 19 H 1S 0.00009 0.00000 0.00003 -0.00001 -0.00201 181 2S 0.00050 0.00000 0.00013 -0.00003 -0.00121 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 185 2S 0.00011 0.00000 0.00006 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00011 0.00000 0.00002 0.00000 0.00000 189 2S 0.00103 -0.00001 -0.00005 -0.00003 0.00000 111 112 113 114 115 111 2S 0.32755 112 2PX 0.00000 0.35513 113 2PY 0.00000 0.00000 0.41443 114 2PZ 0.00000 0.00000 0.00000 0.40213 115 3S 0.19680 0.00000 0.00000 0.00000 0.23665 116 3PX 0.00000 0.12498 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.07776 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.06991 0.00000 119 4XX -0.00926 0.00000 0.00000 0.00000 -0.00540 120 4YY -0.00220 0.00000 0.00000 0.00000 -0.00176 121 4ZZ -0.00117 0.00000 0.00000 0.00000 0.00011 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S -0.00046 0.00000 -0.00253 0.00000 -0.00031 126 2S 0.00935 0.00000 0.03966 0.00000 0.01099 127 2PX 0.00000 0.01518 0.00000 0.00000 0.00000 128 2PY 0.03966 0.00000 0.09673 0.00000 0.03106 129 2PZ 0.00000 0.00000 0.00000 0.00346 0.00000 130 3S 0.01099 0.00000 0.03106 0.00000 -0.00467 131 3PX 0.00000 0.02443 0.00000 0.00000 0.00000 132 3PY 0.02306 0.00000 0.01798 0.00000 0.01031 133 3PZ 0.00000 0.00000 0.00000 0.01020 0.00000 134 4XX -0.00038 0.00000 -0.00084 0.00000 -0.00083 135 4YY 0.00361 0.00000 0.00229 0.00000 0.00381 136 4ZZ -0.00051 0.00000 -0.00133 0.00000 -0.00199 137 4XY 0.00000 0.00204 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00201 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 141 2S -0.00009 -0.00002 -0.00030 -0.00005 -0.00108 142 2PX 0.00000 -0.00004 0.00000 -0.00001 -0.00004 143 2PY -0.00024 -0.00002 -0.00052 -0.00005 -0.00519 144 2PZ -0.00016 -0.00002 -0.00036 -0.00005 0.00148 145 3S -0.00115 -0.00026 -0.00152 -0.00166 -0.00123 146 3PX -0.00001 -0.00116 -0.00027 -0.00016 -0.00079 147 3PY -0.00138 -0.00035 0.00058 -0.00015 -0.00657 148 3PZ -0.00140 -0.00034 -0.00242 -0.00021 0.00329 149 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 150 4YY 0.00003 0.00000 0.00014 0.00001 0.00044 151 4ZZ -0.00001 0.00000 -0.00002 0.00000 -0.00011 152 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00002 154 4YZ 0.00001 0.00000 0.00009 0.00000 0.00013 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 156 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 157 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00067 158 2PY 0.00000 0.00001 0.00001 -0.00002 -0.00021 159 2PZ -0.00001 -0.00001 -0.00002 0.00000 -0.00082 160 3S -0.00042 -0.00012 -0.00033 -0.00038 -0.00472 161 3PX -0.00016 -0.00001 -0.00039 0.00004 -0.00270 162 3PY -0.00023 0.00041 0.00008 -0.00088 -0.00122 163 3PZ -0.00023 0.00000 -0.00044 -0.00001 -0.00311 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00013 171 2S -0.00004 -0.00059 0.00000 0.00019 -0.00096 172 15 H 1S -0.00019 0.00000 -0.00048 -0.00026 -0.00397 173 2S -0.00279 0.00008 -0.00661 -0.00295 -0.01340 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 175 2S 0.00013 0.00000 0.00052 0.00003 0.00203 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 177 2S 0.00000 0.00000 0.00000 -0.00001 0.00032 178 18 H 1S -0.00017 -0.00001 -0.00057 -0.00013 -0.00414 179 2S -0.00255 -0.00037 -0.00815 -0.00201 -0.01644 180 19 H 1S 0.03151 0.01628 0.02422 0.05812 0.04222 181 2S 0.01248 0.01122 0.01529 0.03818 0.03625 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00002 0.00001 0.00001 0.00014 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 185 2S 0.00003 -0.00008 0.00000 0.00002 0.00022 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 187 2S 0.00001 0.00010 -0.00001 -0.00002 0.00062 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 189 2S 0.00014 0.00018 0.00002 0.00021 0.00085 116 117 118 119 120 116 3PX 0.14685 117 3PY 0.00000 0.05806 118 3PZ 0.00000 0.00000 0.05815 119 4XX 0.00000 0.00000 0.00000 0.00073 120 4YY 0.00000 0.00000 0.00000 0.00004 0.00115 121 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00018 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 -0.00167 0.00000 0.00000 -0.00026 126 2S 0.00000 0.02307 0.00000 -0.00038 0.00361 127 2PX 0.02443 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.01798 0.00000 -0.00084 0.00229 129 2PZ 0.00000 0.00000 0.01020 0.00000 0.00000 130 3S 0.00000 0.01031 0.00000 -0.00083 0.00381 131 3PX 0.04128 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00190 0.00000 -0.00069 0.00115 133 3PZ 0.00000 0.00000 0.01003 0.00000 0.00000 134 4XX 0.00000 -0.00069 0.00000 0.00002 -0.00006 135 4YY 0.00000 0.00115 0.00000 -0.00006 -0.00007 136 4ZZ 0.00000 -0.00204 0.00000 0.00001 -0.00001 137 4XY 0.00130 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00046 0.00000 0.00000 140 12 C 1S 0.00000 0.00010 -0.00009 0.00000 0.00000 141 2S -0.00010 -0.00226 0.00033 0.00000 0.00002 142 2PX -0.00102 -0.00028 -0.00020 0.00000 0.00001 143 2PY 0.00000 -0.00559 0.00027 0.00000 0.00006 144 2PZ 0.00004 0.00101 0.00049 0.00000 0.00003 145 3S -0.00022 -0.00338 -0.00104 0.00003 0.00012 146 3PX -0.00495 -0.00136 -0.00076 0.00001 0.00003 147 3PY -0.00034 -0.00205 0.00089 0.00000 0.00017 148 3PZ -0.00048 0.00197 -0.00058 -0.00001 -0.00003 149 4XX 0.00000 -0.00017 -0.00006 0.00000 0.00000 150 4YY -0.00002 0.00071 0.00000 0.00000 0.00000 151 4ZZ 0.00003 -0.00016 0.00000 0.00000 0.00000 152 4XY 0.00005 0.00000 0.00001 0.00000 0.00000 153 4XZ 0.00010 -0.00001 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00016 0.00002 0.00000 0.00000 155 13 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 156 2S -0.00025 -0.00015 -0.00013 0.00000 0.00000 157 2PX -0.00013 -0.00021 -0.00049 0.00000 0.00000 158 2PY 0.00023 0.00009 -0.00050 0.00000 0.00000 159 2PZ -0.00037 -0.00079 -0.00015 0.00000 0.00000 160 3S -0.00082 -0.00209 -0.00150 0.00002 0.00003 161 3PX 0.00002 -0.00093 -0.00135 0.00000 -0.00001 162 3PY 0.00171 -0.00003 -0.00233 0.00000 0.00004 163 3PZ -0.00033 -0.00224 -0.00045 0.00002 -0.00001 164 4XX 0.00002 -0.00005 -0.00002 0.00000 0.00000 165 4YY -0.00003 0.00003 -0.00001 0.00000 0.00000 166 4ZZ -0.00001 0.00002 0.00006 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 168 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00002 -0.00001 0.00000 0.00000 170 14 H 1S -0.00083 -0.00001 0.00002 0.00000 0.00000 171 2S -0.00342 -0.00002 0.00000 0.00000 0.00000 172 15 H 1S 0.00003 -0.00003 -0.00158 0.00000 0.00009 173 2S 0.00028 -0.00224 -0.00516 0.00000 0.00098 174 16 H 1S 0.00000 0.00034 -0.00001 0.00000 0.00000 175 2S -0.00002 0.00381 0.00011 0.00000 -0.00001 176 17 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 177 2S 0.00000 0.00031 0.00023 0.00000 0.00000 178 18 H 1S 0.00006 -0.00333 0.00017 0.00000 0.00002 179 2S -0.00018 -0.01333 0.00033 0.00010 -0.00017 180 19 H 1S 0.00787 0.00987 0.02404 -0.00036 -0.00080 181 2S 0.00864 0.00743 0.01857 0.00032 -0.00129 182 20 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 183 2S 0.00029 0.00024 0.00042 0.00000 0.00000 184 21 H 1S -0.00006 0.00002 -0.00001 0.00000 0.00000 185 2S -0.00057 0.00020 -0.00001 0.00000 0.00000 186 22 H 1S 0.00007 -0.00002 0.00004 0.00000 0.00000 187 2S 0.00138 -0.00036 -0.00003 0.00000 0.00000 188 23 H 1S 0.00007 0.00004 0.00006 0.00000 0.00000 189 2S 0.00129 0.00040 0.00019 0.00000 0.00000 121 122 123 124 125 121 4ZZ 0.00110 122 4XY 0.00000 0.00077 123 4XZ 0.00000 0.00000 0.00070 124 4YZ 0.00000 0.00000 0.00000 0.00134 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 2.05282 126 2S -0.00051 0.00000 0.00000 0.00000 -0.01370 127 2PX 0.00000 0.00204 0.00000 0.00000 0.00000 128 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00201 0.00000 130 3S -0.00199 0.00000 0.00000 0.00000 -0.02917 131 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 132 3PY -0.00204 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.00046 0.00000 134 4XX 0.00001 0.00000 0.00000 0.00000 -0.00098 135 4YY -0.00001 0.00000 0.00000 0.00000 -0.00134 136 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00141 137 4XY 0.00000 -0.00009 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 140 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00003 -0.00055 142 2PX 0.00000 0.00002 0.00000 0.00001 -0.00010 143 2PY 0.00000 0.00000 0.00000 0.00008 -0.00069 144 2PZ 0.00001 0.00001 0.00000 0.00003 -0.00217 145 3S 0.00003 0.00000 0.00000 0.00022 -0.00073 146 3PX -0.00003 0.00022 -0.00004 0.00003 0.00003 147 3PY 0.00007 -0.00001 0.00000 0.00021 -0.00067 148 3PZ 0.00011 0.00006 0.00000 0.00003 -0.00155 149 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 150 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 151 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00014 152 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 153 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 154 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00003 -0.00002 0.00001 -0.00001 0.00004 161 3PX 0.00002 0.00000 0.00000 -0.00002 0.00004 162 3PY -0.00006 0.00000 -0.00001 0.00000 0.00000 163 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00012 164 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00001 -0.00001 -0.00003 0.00000 0.00000 172 15 H 1S -0.00003 0.00000 0.00000 0.00006 0.00000 173 2S -0.00058 0.00001 -0.00001 0.00016 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00001 0.00019 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00002 0.00000 0.00006 -0.00201 179 2S 0.00015 0.00008 0.00000 0.00029 -0.00121 180 19 H 1S 0.00181 0.00071 0.00150 0.00268 0.00000 181 2S 0.00240 0.00016 0.00026 0.00061 0.00019 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.32755 127 2PX 0.00000 0.35513 128 2PY 0.00000 0.00000 0.41443 129 2PZ 0.00000 0.00000 0.00000 0.40213 130 3S 0.19680 0.00000 0.00000 0.00000 0.23665 131 3PX 0.00000 0.12497 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.07776 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.06991 0.00000 134 4XX -0.00926 0.00000 0.00000 0.00000 -0.00540 135 4YY -0.00220 0.00000 0.00000 0.00000 -0.00177 136 4ZZ -0.00117 0.00000 0.00000 0.00000 0.00011 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S -0.00060 -0.00008 -0.00064 -0.00230 0.00057 141 2S 0.01175 0.00108 0.00959 0.03309 0.00549 142 2PX 0.00158 0.01559 0.00035 0.00937 0.00072 143 2PY 0.00980 -0.00035 -0.00036 0.02655 0.01081 144 2PZ 0.03226 0.01187 0.02712 0.03731 0.01332 145 3S 0.01369 0.00012 0.00627 0.03439 -0.01157 146 3PX -0.00012 0.02859 -0.00001 0.00426 0.00067 147 3PY 0.00769 -0.00075 -0.00083 0.01066 0.00480 148 3PZ 0.01811 0.00650 0.01221 0.00354 0.00209 149 4XX -0.00053 0.00006 -0.00020 -0.00091 -0.00040 150 4YY -0.00045 -0.00001 -0.00025 -0.00035 -0.00145 151 4ZZ 0.00189 0.00049 0.00199 -0.00092 0.00253 152 4XY 0.00009 0.00029 0.00000 0.00026 0.00003 153 4XZ 0.00017 0.00134 0.00012 0.00019 0.00004 154 4YZ 0.00141 0.00027 -0.00004 0.00193 0.00037 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 156 2S -0.00004 -0.00006 0.00000 -0.00014 -0.00047 157 2PX -0.00006 0.00004 0.00000 -0.00026 0.00037 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 159 2PZ -0.00018 -0.00015 0.00000 -0.00039 -0.00145 160 3S -0.00071 -0.00205 0.00001 -0.00159 0.00196 161 3PX -0.00086 0.00011 0.00003 -0.00298 0.00125 162 3PY 0.00003 0.00004 0.00013 0.00007 0.00007 163 3PZ -0.00202 -0.00037 -0.00001 -0.00291 -0.00137 164 4XX 0.00000 -0.00001 0.00000 0.00001 -0.00003 165 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 166 4ZZ 0.00002 0.00006 0.00000 0.00004 0.00018 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00003 0.00002 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 171 2S 0.00001 0.00010 -0.00001 -0.00002 0.00062 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00014 173 2S 0.00013 0.00000 0.00052 0.00003 0.00203 174 16 H 1S -0.00019 0.00000 -0.00048 -0.00026 -0.00397 175 2S -0.00279 0.00008 -0.00661 -0.00295 -0.01340 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 177 2S 0.00014 0.00018 0.00002 0.00021 0.00085 178 18 H 1S 0.03151 0.01629 0.02418 0.05815 0.04222 179 2S 0.01248 0.01123 0.01526 0.03820 0.03625 180 19 H 1S -0.00017 -0.00001 -0.00057 -0.00013 -0.00414 181 2S -0.00255 -0.00037 -0.00816 -0.00201 -0.01644 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 183 2S 0.00003 -0.00008 0.00000 0.00002 0.00022 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00002 0.00001 0.00001 0.00014 186 22 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00013 187 2S -0.00004 -0.00059 0.00000 0.00019 -0.00096 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 189 2S 0.00000 0.00000 0.00000 -0.00001 0.00032 131 132 133 134 135 131 3PX 0.14684 132 3PY 0.00000 0.05806 133 3PZ 0.00000 0.00000 0.05817 134 4XX 0.00000 0.00000 0.00000 0.00073 135 4YY 0.00000 0.00000 0.00000 0.00004 0.00115 136 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00018 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00019 -0.00040 -0.00061 0.00001 0.00001 141 2S -0.00087 0.00362 0.01568 -0.00036 -0.00045 142 2PX 0.02582 -0.00025 0.00446 0.00004 -0.00002 143 2PY -0.00098 0.00130 0.00875 -0.00019 -0.00027 144 2PZ 0.00535 0.01499 0.00074 -0.00062 -0.00070 145 3S -0.00246 0.00206 0.01607 -0.00084 -0.00065 146 3PX 0.04682 -0.00111 0.00456 -0.00011 -0.00014 147 3PY -0.00117 0.00079 0.00413 -0.00027 -0.00054 148 3PZ 0.00504 0.01102 0.00065 -0.00018 -0.00048 149 4XX -0.00018 -0.00046 -0.00021 0.00002 -0.00001 150 4YY -0.00002 -0.00041 -0.00028 0.00000 0.00004 151 4ZZ 0.00048 0.00106 -0.00076 -0.00002 -0.00012 152 4XY 0.00021 0.00000 0.00004 0.00000 0.00000 153 4XZ 0.00103 -0.00002 0.00003 0.00000 -0.00002 154 4YZ 0.00002 -0.00001 0.00005 -0.00004 0.00000 155 13 C 1S 0.00006 0.00000 0.00005 0.00000 0.00000 156 2S -0.00094 -0.00004 -0.00079 0.00000 0.00000 157 2PX 0.00032 -0.00004 0.00003 0.00000 0.00000 158 2PY 0.00002 0.00017 -0.00003 0.00000 0.00000 159 2PZ -0.00148 -0.00017 -0.00112 0.00001 0.00000 160 3S -0.00721 -0.00019 0.00182 0.00005 -0.00012 161 3PX -0.00007 -0.00003 -0.00127 0.00003 -0.00008 162 3PY 0.00010 0.00107 0.00000 0.00000 0.00000 163 3PZ -0.00113 -0.00025 -0.00149 0.00014 -0.00013 164 4XX -0.00023 -0.00001 0.00016 0.00000 0.00000 165 4YY 0.00001 0.00000 -0.00010 0.00000 0.00000 166 4ZZ 0.00049 0.00002 0.00005 0.00000 0.00000 167 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 169 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 170 14 H 1S 0.00007 -0.00002 0.00004 0.00000 0.00000 171 2S 0.00138 -0.00036 -0.00003 0.00000 0.00000 172 15 H 1S 0.00000 0.00034 -0.00001 0.00000 0.00000 173 2S -0.00002 0.00381 0.00011 0.00000 -0.00001 174 16 H 1S 0.00003 -0.00003 -0.00158 0.00000 0.00009 175 2S 0.00028 -0.00224 -0.00516 0.00000 0.00098 176 17 H 1S 0.00007 0.00004 0.00006 0.00000 0.00000 177 2S 0.00129 0.00040 0.00019 0.00000 0.00000 178 18 H 1S 0.00788 0.00985 0.02405 -0.00036 -0.00081 179 2S 0.00864 0.00742 0.01858 0.00032 -0.00130 180 19 H 1S 0.00006 -0.00333 0.00017 0.00000 0.00002 181 2S -0.00017 -0.01333 0.00033 0.00010 -0.00017 182 20 H 1S -0.00006 0.00002 -0.00001 0.00000 0.00000 183 2S -0.00057 0.00020 -0.00001 0.00000 0.00000 184 21 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 185 2S 0.00029 0.00024 0.00042 0.00000 0.00000 186 22 H 1S -0.00083 -0.00001 0.00002 0.00000 0.00000 187 2S -0.00342 -0.00002 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 189 2S 0.00000 0.00031 0.00023 0.00000 0.00000 136 137 138 139 140 136 4ZZ 0.00110 137 4XY 0.00000 0.00077 138 4XZ 0.00000 0.00000 0.00070 139 4YZ 0.00000 0.00000 0.00000 0.00134 140 12 C 1S -0.00012 -0.00001 -0.00002 -0.00014 2.05494 141 2S 0.00170 0.00010 0.00017 0.00145 -0.01338 142 2PX 0.00041 0.00035 0.00110 0.00027 0.00000 143 2PY 0.00201 0.00000 0.00021 -0.00003 0.00000 144 2PZ -0.00077 0.00029 0.00021 0.00176 0.00000 145 3S 0.00204 0.00005 0.00000 0.00074 -0.03626 146 3PX 0.00051 0.00034 0.00069 0.00003 0.00000 147 3PY 0.00077 0.00000 0.00000 0.00005 0.00000 148 3PZ -0.00084 0.00009 0.00003 0.00010 0.00000 149 4XX 0.00001 0.00000 0.00000 -0.00005 -0.00092 150 4YY -0.00017 0.00000 -0.00004 0.00001 -0.00146 151 4ZZ 0.00004 -0.00002 0.00005 -0.00009 -0.00109 152 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 153 4XZ 0.00004 -0.00001 -0.00003 -0.00003 0.00000 154 4YZ -0.00008 0.00000 -0.00001 0.00002 0.00000 155 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00001 0.00000 0.00001 0.00000 -0.00020 157 2PX 0.00003 0.00000 0.00002 0.00000 -0.00064 158 2PY 0.00000 0.00000 0.00000 0.00000 -0.00019 159 2PZ 0.00004 0.00000 0.00004 0.00000 -0.00062 160 3S 0.00023 0.00000 0.00007 -0.00001 0.00028 161 3PX 0.00023 0.00000 0.00004 -0.00001 -0.00067 162 3PY 0.00000 0.00002 0.00000 -0.00006 -0.00022 163 3PZ 0.00024 0.00000 0.00016 -0.00001 -0.00061 164 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 165 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 168 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 169 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 174 16 H 1S -0.00003 0.00000 0.00000 0.00006 -0.00197 175 2S -0.00058 0.00001 -0.00001 0.00016 -0.00122 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00002 0.00000 0.00000 0.00000 0.00018 178 18 H 1S 0.00181 0.00071 0.00150 0.00268 0.00000 179 2S 0.00240 0.00016 0.00026 0.00061 0.00026 180 19 H 1S 0.00000 0.00002 0.00000 0.00006 0.00000 181 2S 0.00015 0.00008 0.00000 0.00029 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00001 0.00000 0.00000 0.00000 0.00003 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00001 -0.00003 0.00000 0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2S 0.32601 142 2PX 0.00000 0.34893 143 2PY 0.00000 0.00000 0.41140 144 2PZ 0.00000 0.00000 0.00000 0.39187 145 3S 0.23449 0.00000 0.00000 0.00000 0.29353 146 3PX 0.00000 0.11485 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.07562 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.09431 0.00000 149 4XX -0.00901 0.00000 0.00000 0.00000 -0.00634 150 4YY 0.00117 0.00000 0.00000 0.00000 0.00257 151 4ZZ -0.00530 0.00000 0.00000 0.00000 -0.00501 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S -0.00020 -0.00048 -0.00024 -0.00060 0.00005 156 2S 0.00515 0.00949 0.00422 0.01171 0.00399 157 2PX 0.01323 0.00744 0.00780 0.02215 0.01011 158 2PY 0.00379 0.00740 -0.00061 0.00603 0.00280 159 2PZ 0.01222 0.01973 0.00705 0.00979 0.01395 160 3S 0.00640 0.00840 0.01038 0.01789 -0.00481 161 3PX 0.01063 -0.00107 0.00492 0.01371 0.00530 162 3PY 0.00174 0.00521 0.00044 0.00356 0.00027 163 3PZ 0.01011 0.01286 0.00454 -0.00080 0.00943 164 4XX 0.00020 -0.00058 0.00027 0.00081 0.00088 165 4YY -0.00018 -0.00015 -0.00006 -0.00016 -0.00034 166 4ZZ 0.00030 0.00103 0.00026 -0.00066 -0.00007 167 4XY 0.00045 0.00019 0.00003 0.00068 0.00016 168 4XZ 0.00120 0.00038 0.00065 0.00044 0.00057 169 4YZ 0.00043 0.00066 0.00003 0.00025 0.00022 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 171 2S 0.00006 0.00021 0.00010 0.00001 -0.00016 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00002 0.00000 0.00006 0.00000 0.00022 174 16 H 1S 0.03104 0.00169 0.09662 0.00025 0.04211 175 2S 0.01265 0.00088 0.06397 -0.00002 0.02299 176 17 H 1S -0.00014 -0.00004 0.00000 -0.00050 -0.00280 177 2S -0.00271 0.00023 -0.00010 -0.00843 -0.01128 178 18 H 1S -0.00021 -0.00005 0.00000 -0.00066 -0.00370 179 2S -0.00353 -0.00094 0.00000 -0.01002 -0.01436 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00011 181 2S 0.00013 -0.00001 0.00019 0.00034 0.00160 182 20 H 1S -0.00002 -0.00004 0.00000 -0.00005 -0.00085 183 2S -0.00061 -0.00176 -0.00001 -0.00193 -0.00506 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 185 2S 0.00001 0.00005 0.00004 0.00005 0.00013 186 22 H 1S -0.00018 -0.00038 -0.00001 -0.00009 -0.00075 187 2S -0.00314 -0.00668 -0.00010 -0.00069 -0.00116 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 189 2S 0.00008 0.00000 0.00015 0.00016 0.00050 146 147 148 149 150 146 3PX 0.13461 147 3PY 0.00000 0.05436 148 3PZ 0.00000 0.00000 0.08685 149 4XX 0.00000 0.00000 0.00000 0.00127 150 4YY 0.00000 0.00000 0.00000 -0.00013 0.00185 151 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00028 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 C 1S -0.00012 -0.00021 -0.00038 -0.00002 0.00001 156 2S 0.00415 0.00296 0.00604 0.00042 -0.00028 157 2PX -0.00083 0.00089 0.01048 -0.00061 -0.00027 158 2PY 0.00414 -0.00148 0.00316 0.00035 -0.00005 159 2PZ 0.00691 0.00184 -0.00057 0.00093 -0.00028 160 3S -0.00513 0.00621 0.01217 0.00131 -0.00156 161 3PX -0.00502 0.00062 0.00828 -0.00060 -0.00062 162 3PY 0.00441 -0.00069 0.00153 0.00037 -0.00036 163 3PZ 0.00661 0.00083 -0.00343 0.00097 -0.00059 164 4XX -0.00132 0.00038 0.00124 0.00005 -0.00002 165 4YY 0.00012 -0.00035 -0.00033 -0.00003 0.00002 166 4ZZ 0.00173 0.00001 -0.00087 -0.00010 -0.00004 167 4XY 0.00000 0.00014 0.00018 -0.00003 0.00000 168 4XZ 0.00000 0.00006 0.00000 -0.00003 -0.00002 169 4YZ 0.00015 0.00011 0.00000 0.00001 0.00000 170 14 H 1S 0.00020 -0.00011 0.00004 0.00000 0.00000 171 2S 0.00182 -0.00020 0.00028 0.00000 -0.00002 172 15 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 173 2S 0.00003 -0.00012 0.00001 0.00000 0.00000 174 16 H 1S 0.00016 0.04339 0.00025 -0.00100 0.00749 175 2S -0.00061 0.04211 -0.00009 -0.00193 0.00678 176 17 H 1S 0.00059 0.00001 -0.00303 -0.00001 0.00000 177 2S 0.00426 -0.00019 -0.01434 -0.00034 -0.00014 178 18 H 1S 0.00035 -0.00008 -0.00328 0.00001 -0.00001 179 2S 0.00090 -0.00023 -0.01419 0.00032 -0.00036 180 19 H 1S 0.00000 0.00005 0.00019 0.00000 0.00000 181 2S -0.00013 0.00099 0.00242 0.00000 -0.00002 182 20 H 1S -0.00135 -0.00001 -0.00053 0.00000 0.00000 183 2S -0.00782 -0.00004 -0.00547 -0.00003 -0.00001 184 21 H 1S 0.00004 -0.00001 0.00002 0.00000 0.00000 185 2S 0.00076 -0.00011 0.00058 0.00000 0.00000 186 22 H 1S -0.00496 0.00025 -0.00047 0.00013 0.00000 187 2S -0.01771 0.00063 0.00030 0.00093 -0.00012 188 23 H 1S 0.00000 -0.00004 0.00007 0.00000 0.00000 189 2S -0.00026 -0.00014 0.00109 0.00001 -0.00002 151 152 153 154 155 151 4ZZ 0.00134 152 4XY 0.00000 0.00038 153 4XZ 0.00000 0.00000 0.00090 154 4YZ 0.00000 0.00000 0.00000 0.00071 155 13 C 1S -0.00001 -0.00002 -0.00007 -0.00003 2.05093 156 2S 0.00022 0.00037 0.00108 0.00043 -0.01173 157 2PX 0.00061 0.00020 0.00032 0.00066 0.00000 158 2PY 0.00031 0.00004 0.00059 0.00003 0.00000 159 2PZ -0.00077 0.00058 0.00036 0.00028 0.00000 160 3S 0.00064 0.00018 0.00073 0.00027 -0.03468 161 3PX 0.00079 0.00000 0.00000 0.00019 0.00000 162 3PY 0.00021 0.00009 0.00017 0.00005 0.00000 163 3PZ -0.00074 0.00014 0.00000 0.00000 0.00000 164 4XX -0.00009 -0.00001 0.00003 -0.00001 -0.00136 165 4YY -0.00003 0.00000 -0.00004 0.00000 -0.00123 166 4ZZ 0.00005 -0.00002 -0.00001 -0.00002 -0.00136 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ -0.00002 0.00002 0.00002 0.00001 0.00000 169 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 171 2S 0.00001 -0.00001 0.00000 0.00000 0.00014 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00121 0.00018 0.00001 0.00002 0.00000 175 2S -0.00286 0.00003 0.00000 0.00001 0.00017 176 17 H 1S 0.00011 0.00000 0.00002 0.00000 -0.00165 177 2S 0.00103 -0.00001 -0.00005 -0.00003 -0.00051 178 18 H 1S 0.00009 0.00000 0.00003 -0.00001 0.00000 179 2S 0.00050 0.00000 0.00013 -0.00004 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 183 2S 0.00011 0.00000 0.00006 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00000 0.00003 0.00000 -0.00167 187 2S -0.00025 -0.00002 0.00001 -0.00001 -0.00062 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00010 156 157 158 159 160 156 2S 0.30675 157 2PX 0.00000 0.39947 158 2PY 0.00000 0.00000 0.38112 159 2PZ 0.00000 0.00000 0.00000 0.40014 160 3S 0.23024 0.00000 0.00000 0.00000 0.31661 161 3PX 0.00000 0.10533 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.09958 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.10200 0.00000 164 4XX -0.00117 0.00000 0.00000 0.00000 0.00038 165 4YY -0.00373 0.00000 0.00000 0.00000 -0.00323 166 4ZZ -0.00110 0.00000 0.00000 0.00000 -0.00091 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00013 -0.00014 -0.00033 -0.00001 -0.00222 171 2S -0.00231 -0.00158 -0.00474 -0.00023 -0.00949 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 173 2S 0.00006 0.00002 0.00028 0.00002 0.00133 174 16 H 1S -0.00012 -0.00015 -0.00028 -0.00011 -0.00433 175 2S -0.00247 -0.00265 -0.00439 -0.00188 -0.01674 176 17 H 1S 0.02726 0.00379 0.01180 0.08203 0.02945 177 2S 0.00973 0.00278 0.00737 0.05510 -0.00242 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 179 2S 0.00008 0.00013 0.00001 0.00027 0.00142 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00001 182 20 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00035 183 2S -0.00012 0.00003 0.00002 0.00017 -0.00165 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 185 2S 0.00002 0.00000 -0.00001 -0.00002 0.00065 186 22 H 1S 0.02754 0.08144 0.00962 0.00594 0.03249 187 2S 0.01033 0.05295 0.00575 0.00400 0.00685 188 23 H 1S -0.00011 -0.00001 -0.00033 -0.00012 -0.00129 189 2S -0.00181 -0.00019 -0.00489 -0.00167 -0.00248 161 162 163 164 165 161 3PX 0.08894 162 3PY 0.00000 0.08741 163 3PZ 0.00000 0.00000 0.08364 164 4XX 0.00000 0.00000 0.00000 0.00161 165 4YY 0.00000 0.00000 0.00000 -0.00013 0.00123 166 4ZZ 0.00000 0.00000 0.00000 -0.00022 -0.00010 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00148 -0.00193 -0.00002 -0.00001 0.00003 171 2S -0.00415 -0.00662 -0.00038 -0.00008 -0.00005 172 15 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 173 2S 0.00008 0.00299 0.00013 0.00000 0.00000 174 16 H 1S -0.00193 -0.00115 -0.00145 0.00000 0.00004 175 2S -0.00635 -0.00515 -0.00464 -0.00017 0.00064 176 17 H 1S 0.00217 0.00758 0.05193 -0.00099 -0.00081 177 2S 0.00261 0.00719 0.05286 -0.00306 -0.00121 178 18 H 1S 0.00010 0.00002 0.00012 0.00000 0.00000 179 2S 0.00127 0.00016 0.00197 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00003 -0.00001 -0.00009 0.00000 0.00000 182 20 H 1S -0.00019 -0.00006 -0.00020 0.00000 0.00000 183 2S 0.00045 0.00004 -0.00017 -0.00009 0.00001 184 21 H 1S -0.00002 0.00000 -0.00001 0.00000 0.00000 185 2S -0.00022 -0.00004 -0.00021 0.00001 0.00000 186 22 H 1S 0.05358 0.00702 0.00301 0.00518 -0.00087 187 2S 0.05341 0.00608 0.00313 0.00547 -0.00158 188 23 H 1S -0.00003 -0.00261 -0.00133 0.00000 0.00002 189 2S -0.00029 -0.00791 -0.00418 0.00024 -0.00015 166 167 168 169 170 166 4ZZ 0.00156 167 4XY 0.00000 0.00089 168 4XZ 0.00000 0.00000 0.00065 169 4YZ 0.00000 0.00000 0.00000 0.00095 170 14 H 1S 0.00000 0.00006 0.00000 0.00001 0.21519 171 2S 0.00021 0.00029 0.00000 0.00003 0.11331 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 174 16 H 1S -0.00001 0.00002 0.00000 0.00002 0.00000 175 2S -0.00018 0.00005 -0.00006 0.00005 0.00000 176 17 H 1S 0.00520 0.00006 0.00046 0.00199 0.00000 177 2S 0.00568 0.00002 0.00009 0.00044 0.00043 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00005 0.00000 0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S -0.00094 0.00172 0.00078 0.00010 -0.00005 187 2S -0.00261 0.00038 0.00015 0.00003 -0.00190 188 23 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00052 189 2S -0.00007 0.00002 0.00000 0.00030 -0.00875 171 172 173 174 175 171 2S 0.15964 172 15 H 1S -0.00016 0.21689 173 2S -0.00027 0.11507 0.16313 174 16 H 1S 0.00000 0.00000 0.00000 0.21689 175 2S -0.00010 0.00000 0.00000 0.11507 0.16312 176 17 H 1S 0.00037 0.00000 0.00000 -0.00001 -0.00029 177 2S 0.00391 0.00000 -0.00016 -0.00039 -0.00053 178 18 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00108 179 2S 0.00000 0.00000 -0.00014 -0.00105 -0.00576 180 19 H 1S 0.00000 -0.00002 -0.00108 0.00000 0.00000 181 2S -0.00006 -0.00105 -0.00576 0.00000 -0.00014 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 183 2S 0.00001 0.00000 -0.00004 -0.00007 0.00021 184 21 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 185 2S -0.00027 -0.00007 0.00021 0.00000 -0.00004 186 22 H 1S -0.00190 0.00000 0.00000 0.00000 -0.00010 187 2S -0.00682 0.00000 -0.00010 -0.00016 -0.00027 188 23 H 1S -0.00805 -0.00001 -0.00029 0.00000 0.00000 189 2S -0.02613 -0.00039 -0.00053 0.00000 -0.00016 176 177 178 179 180 176 17 H 1S 0.21677 177 2S 0.11803 0.17240 178 18 H 1S 0.00000 0.00000 0.21724 179 2S 0.00000 -0.00018 0.11525 0.16428 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.21724 181 2S 0.00000 0.00002 -0.00090 -0.00524 0.11525 182 20 H 1S 0.00000 0.00064 0.00000 0.00000 0.00000 183 2S 0.00081 0.00647 0.00000 -0.00010 0.00000 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2S -0.00002 -0.00048 0.00000 0.00001 0.00000 186 22 H 1S -0.00052 -0.00875 0.00000 0.00000 0.00000 187 2S -0.00805 -0.02613 0.00000 -0.00006 0.00000 188 23 H 1S -0.00004 -0.00166 0.00000 0.00000 0.00000 189 2S -0.00166 -0.00812 0.00000 0.00002 0.00000 181 182 183 184 185 181 2S 0.16428 182 20 H 1S 0.00000 0.21513 183 2S 0.00001 0.10465 0.14254 184 21 H 1S 0.00000 0.00000 -0.00011 0.21513 185 2S -0.00010 -0.00011 -0.00002 0.10466 0.14255 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00000 0.00000 -0.00027 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00081 189 2S -0.00018 -0.00001 -0.00048 0.00064 0.00647 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11331 0.15964 188 23 H 1S 0.00000 0.00037 0.21677 189 2S 0.00043 0.00391 0.11803 0.17241 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71162 3 2PX 0.67623 4 2PY 0.53365 5 2PZ 0.77490 6 3S 0.44898 7 3PX 0.18871 8 3PY 0.10123 9 3PZ 0.28854 10 4XX 0.00760 11 4YY 0.00403 12 4ZZ 0.01049 13 4XY 0.02514 14 4XZ 0.01636 15 4YZ 0.01269 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60646 19 2PY 0.75456 20 2PZ 0.64391 21 3S 0.48905 22 3PX 0.27379 23 3PY 0.17608 24 3PZ 0.24773 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00146 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60646 34 2PY 0.75457 35 2PZ 0.64388 36 3S 0.48907 37 3PX 0.27375 38 3PY 0.17607 39 3PZ 0.24779 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01212 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54064 47 2S 0.33336 48 5 H 1S 0.54104 49 2S 0.30635 50 6 O 1S 1.99235 51 2S 0.89849 52 2PX 0.90454 53 2PY 0.96627 54 2PZ 1.04408 55 3S 1.01131 56 3PX 0.48625 57 3PY 0.56108 58 3PZ 0.60072 59 4XX 0.00299 60 4YY -0.00142 61 4ZZ -0.00757 62 4XY 0.00877 63 4XZ 0.00463 64 4YZ 0.00583 65 7 O 1S 1.99235 66 2S 0.89849 67 2PX 0.90454 68 2PY 0.96627 69 2PZ 1.04405 70 3S 1.01132 71 3PX 0.48627 72 3PY 0.56111 73 3PZ 0.60069 74 4XX 0.00299 75 4YY -0.00142 76 4ZZ -0.00757 77 4XY 0.00877 78 4XZ 0.00463 79 4YZ 0.00583 80 8 C 1S 1.99218 81 2S 0.68146 82 2PX 0.70887 83 2PY 0.68424 84 2PZ 0.71024 85 3S 0.58577 86 3PX 0.31164 87 3PY 0.27242 88 3PZ 0.30474 89 4XX 0.00442 90 4YY -0.00230 91 4ZZ 0.00462 92 4XY 0.00713 93 4XZ 0.00535 94 4YZ 0.00752 95 9 C 1S 1.99262 96 2S 0.70375 97 2PX 0.60219 98 2PY 0.72572 99 2PZ 0.69725 100 3S 0.58678 101 3PX 0.33980 102 3PY 0.24542 103 3PZ 0.24610 104 4XX -0.01607 105 4YY 0.01165 106 4ZZ -0.00553 107 4XY 0.00345 108 4XZ 0.00783 109 4YZ 0.00694 110 10 C 1S 1.99196 111 2S 0.70788 112 2PX 0.60691 113 2PY 0.74877 114 2PZ 0.72134 115 3S 0.49775 116 3PX 0.40286 117 3PY 0.20004 118 3PZ 0.21526 119 4XX -0.01975 120 4YY 0.00166 121 4ZZ 0.00313 122 4XY 0.00646 123 4XZ 0.00532 124 4YZ 0.01200 125 11 C 1S 1.99196 126 2S 0.70788 127 2PX 0.60692 128 2PY 0.74878 129 2PZ 0.72132 130 3S 0.49775 131 3PX 0.40285 132 3PY 0.20001 133 3PZ 0.21530 134 4XX -0.01975 135 4YY 0.00166 136 4ZZ 0.00313 137 4XY 0.00646 138 4XZ 0.00532 139 4YZ 0.01200 140 12 C 1S 1.99262 141 2S 0.70375 142 2PX 0.60222 143 2PY 0.72574 144 2PZ 0.69720 145 3S 0.58677 146 3PX 0.33976 147 3PY 0.24543 148 3PZ 0.24612 149 4XX -0.01607 150 4YY 0.01166 151 4ZZ -0.00554 152 4XY 0.00345 153 4XZ 0.00783 154 4YZ 0.00693 155 13 C 1S 1.99218 156 2S 0.68146 157 2PX 0.70887 158 2PY 0.68424 159 2PZ 0.71023 160 3S 0.58577 161 3PX 0.31163 162 3PY 0.27244 163 3PZ 0.30473 164 4XX 0.00442 165 4YY -0.00230 166 4ZZ 0.00462 167 4XY 0.00713 168 4XZ 0.00536 169 4YZ 0.00752 170 14 H 1S 0.52925 171 2S 0.32172 172 15 H 1S 0.53316 173 2S 0.34211 174 16 H 1S 0.53316 175 2S 0.34211 176 17 H 1S 0.53342 177 2S 0.33924 178 18 H 1S 0.53326 179 2S 0.34344 180 19 H 1S 0.53326 181 2S 0.34344 182 20 H 1S 0.52886 183 2S 0.31108 184 21 H 1S 0.52886 185 2S 0.31108 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653464 -0.062533 -0.062532 0.344904 0.370056 0.265694 2 C -0.062533 4.925849 0.511393 0.005055 0.005091 -0.040907 3 C -0.062532 0.511393 4.925904 0.005055 0.005089 0.232641 4 H 0.344904 0.005055 0.005055 0.686003 -0.067608 -0.050503 5 H 0.370056 0.005091 0.005089 -0.067608 0.602952 -0.034060 6 O 0.265694 -0.040907 0.232641 -0.050503 -0.034060 8.198861 7 O 0.265666 0.232652 -0.040906 -0.050493 -0.034057 -0.046034 8 C 0.000003 -0.016328 -0.008678 0.000003 -0.000003 0.000171 9 C 0.001062 0.108651 -0.005084 -0.000104 0.000222 -0.000062 10 C 0.002092 -0.014276 -0.027130 0.000172 -0.000026 0.002491 11 C 0.002093 -0.027127 -0.014268 0.000173 -0.000026 0.001625 12 C 0.001062 -0.005090 0.108641 -0.000104 0.000222 -0.020426 13 C 0.000003 -0.008674 -0.016330 0.000003 -0.000003 0.000367 14 H 0.000000 0.002106 0.000388 0.000000 0.000000 -0.000001 15 H -0.000074 -0.008926 0.000944 0.000000 0.000003 -0.000014 16 H -0.000074 0.000944 -0.008928 0.000000 0.000003 0.000694 17 H -0.000011 0.000463 -0.005291 0.000001 -0.000001 0.000142 18 H 0.000109 0.000247 0.000047 0.000002 0.000087 0.000454 19 H 0.000109 0.000046 0.000247 0.000002 0.000087 -0.000013 20 H 0.005511 -0.045550 0.363396 0.000724 -0.000316 -0.034870 21 H 0.005512 0.363407 -0.045558 0.000724 -0.000316 0.002094 22 H 0.000000 0.000388 0.002107 0.000000 0.000000 -0.000024 23 H -0.000011 -0.005287 0.000463 0.000001 -0.000001 -0.000004 7 8 9 10 11 12 1 C 0.265666 0.000003 0.001062 0.002092 0.002093 0.001062 2 C 0.232652 -0.016328 0.108651 -0.014276 -0.027127 -0.005090 3 C -0.040906 -0.008678 -0.005084 -0.027130 -0.014268 0.108641 4 H -0.050493 0.000003 -0.000104 0.000172 0.000173 -0.000104 5 H -0.034057 -0.000003 0.000222 -0.000026 -0.000026 0.000222 6 O -0.046034 0.000171 -0.000062 0.002491 0.001625 -0.020426 7 O 8.198872 0.000367 -0.020422 0.001629 0.002494 -0.000063 8 C 0.000367 5.075098 0.371240 -0.024796 -0.030119 -0.035090 9 C -0.020422 0.371240 4.996741 0.567579 -0.040455 -0.023078 10 C 0.001629 -0.024796 0.567579 4.863725 0.513811 -0.040453 11 C 0.002494 -0.030119 -0.040455 0.513811 4.863716 0.567588 12 C -0.000063 -0.035090 -0.023078 -0.040453 0.567588 4.996732 13 C 0.000172 0.329135 -0.035093 -0.030115 -0.024798 0.371244 14 H -0.000024 0.368650 -0.034291 -0.005807 0.001827 0.002205 15 H 0.000693 -0.053195 0.361728 -0.038390 0.007058 0.000197 16 H -0.000014 0.005215 0.000197 0.007059 -0.038389 0.361729 17 H -0.000004 -0.028742 0.001629 0.000899 0.003490 -0.037709 18 H -0.000013 -0.000116 0.005862 -0.050066 0.366954 -0.049076 19 H 0.000455 0.005622 -0.049074 0.366952 -0.050064 0.005862 20 H 0.002095 0.000177 0.001567 0.001155 -0.000241 -0.025393 21 H -0.034874 -0.002068 -0.025393 -0.000242 0.001155 0.001567 22 H -0.000001 -0.035153 0.002205 0.001827 -0.005807 -0.034292 23 H 0.000142 0.356904 -0.037708 0.003490 0.000899 0.001629 13 14 15 16 17 18 1 C 0.000003 0.000000 -0.000074 -0.000074 -0.000011 0.000109 2 C -0.008674 0.002106 -0.008926 0.000944 0.000463 0.000247 3 C -0.016330 0.000388 0.000944 -0.008928 -0.005291 0.000047 4 H 0.000003 0.000000 0.000000 0.000000 0.000001 0.000002 5 H -0.000003 0.000000 0.000003 0.000003 -0.000001 0.000087 6 O 0.000367 -0.000001 -0.000014 0.000694 0.000142 0.000454 7 O 0.000172 -0.000024 0.000693 -0.000014 -0.000004 -0.000013 8 C 0.329135 0.368650 -0.053195 0.005215 -0.028742 -0.000116 9 C -0.035093 -0.034291 0.361728 0.000197 0.001629 0.005862 10 C -0.030115 -0.005807 -0.038390 0.007059 0.000899 -0.050066 11 C -0.024798 0.001827 0.007058 -0.038389 0.003490 0.366954 12 C 0.371244 0.002205 0.000197 0.361729 -0.037709 -0.049076 13 C 5.075091 -0.035151 0.005215 -0.053194 0.356908 0.005622 14 H -0.035151 0.601459 -0.000542 -0.000109 0.004710 -0.000002 15 H 0.005215 -0.000542 0.610157 -0.000003 -0.000165 -0.000146 16 H -0.053194 -0.000109 -0.000003 0.610149 -0.001213 -0.007910 17 H 0.356908 0.004710 -0.000165 -0.001213 0.625240 -0.000185 18 H 0.005622 -0.000002 -0.000146 -0.007910 -0.000185 0.612021 19 H -0.000116 -0.000064 -0.007910 -0.000146 0.000016 -0.007056 20 H -0.002067 0.000014 -0.000045 0.000007 0.007919 -0.000105 21 H 0.000178 -0.000275 0.000007 -0.000045 -0.000510 0.000012 22 H 0.368648 -0.010679 -0.000109 -0.000541 -0.043449 -0.000064 23 H -0.028740 -0.043450 -0.001211 -0.000165 -0.011485 0.000016 19 20 21 22 23 1 C 0.000109 0.005511 0.005512 0.000000 -0.000011 2 C 0.000046 -0.045550 0.363407 0.000388 -0.005287 3 C 0.000247 0.363396 -0.045558 0.002107 0.000463 4 H 0.000002 0.000724 0.000724 0.000000 0.000001 5 H 0.000087 -0.000316 -0.000316 0.000000 -0.000001 6 O -0.000013 -0.034870 0.002094 -0.000024 -0.000004 7 O 0.000455 0.002095 -0.034874 -0.000001 0.000142 8 C 0.005622 0.000177 -0.002068 -0.035153 0.356904 9 C -0.049074 0.001567 -0.025393 0.002205 -0.037708 10 C 0.366952 0.001155 -0.000242 0.001827 0.003490 11 C -0.050064 -0.000241 0.001155 -0.005807 0.000899 12 C 0.005862 -0.025393 0.001567 -0.034292 0.001629 13 C -0.000116 -0.002067 0.000178 0.368648 -0.028740 14 H -0.000064 0.000014 -0.000275 -0.010679 -0.043450 15 H -0.007910 -0.000045 0.000007 -0.000109 -0.001211 16 H -0.000146 0.000007 -0.000045 -0.000541 -0.000165 17 H 0.000016 0.007919 -0.000510 -0.043449 -0.011485 18 H -0.007056 -0.000105 0.000012 -0.000064 0.000016 19 H 0.612018 0.000012 -0.000105 -0.000002 -0.000185 20 H 0.000012 0.566973 -0.000241 -0.000275 -0.000511 21 H -0.000105 -0.000241 0.566984 0.000014 0.007915 22 H -0.000002 -0.000275 0.000014 0.601462 0.004711 23 H -0.000185 -0.000511 0.007915 0.004711 0.625242 Mulliken charges: 1 1 C 0.207893 2 C 0.078405 3 C 0.078391 4 H 0.125992 5 H 0.152604 6 O -0.478317 7 O -0.478328 8 C -0.278298 9 C -0.147918 10 C -0.101580 11 C -0.101590 12 C -0.147905 13 C -0.278304 14 H 0.149034 15 H 0.124726 16 H 0.124733 17 H 0.127347 18 H 0.123307 19 H 0.123308 20 H 0.160062 21 H 0.160058 22 H 0.149032 23 H 0.127348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486489 2 C 0.238463 3 C 0.238453 6 O -0.478317 7 O -0.478328 8 C -0.001917 9 C -0.023192 10 C 0.021728 11 C 0.021717 12 C -0.023171 13 C -0.001926 APT charges: 1 1 C 0.812972 2 C 0.311520 3 C 0.311528 4 H -0.128404 5 H -0.052678 6 O -0.647192 7 O -0.647141 8 C 0.094268 9 C 0.096393 10 C -0.068062 11 C -0.068052 12 C 0.096343 13 C 0.094288 14 H -0.051901 15 H -0.023348 16 H -0.023331 17 H -0.045908 18 H 0.007996 19 H 0.007999 20 H 0.010275 21 H 0.010250 22 H -0.051906 23 H -0.045907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631890 2 C 0.321770 3 C 0.321803 6 O -0.647192 7 O -0.647141 8 C -0.003540 9 C 0.073045 10 C -0.060063 11 C -0.060056 12 C 0.073012 13 C -0.003527 Electronic spatial extent (au): = 1485.2827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1273 Y= -0.0002 Z= -1.0848 Tot= 1.0923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5550 YY= -66.3025 ZZ= -62.1442 XY= -0.0003 XZ= -2.8215 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4456 YY= -2.3020 ZZ= 1.8563 XY= -0.0003 XZ= -2.8215 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7870 YYY= -0.0002 ZZZ= -0.8912 XYY= 4.0792 XXY= 0.0003 XXZ= 0.4447 XZZ= -11.0190 YZZ= 0.0011 YYZ= -2.8068 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.0186 YYYY= -453.5176 ZZZZ= -374.8167 XXXY= -0.0032 XXXZ= -18.8825 YYYX= 0.0020 YYYZ= 0.0002 ZZZX= -10.3924 ZZZY= 0.0005 XXYY= -281.2500 XXZZ= -255.2489 YYZZ= -134.5024 XXYZ= -0.0026 YYXZ= -1.1838 ZZXY= -0.0005 N-N= 6.491330951800D+02 E-N=-2.463373930117D+03 KE= 4.958693025497D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026202 2 O -19.168144 29.026418 3 O -10.286018 15.888299 4 O -10.237372 15.880866 5 O -10.236764 15.892188 6 O -10.185788 15.881677 7 O -10.185618 15.887772 8 O -10.185001 15.891285 9 O -10.184986 15.885128 10 O -10.169182 15.876564 11 O -10.168693 15.886139 12 O -1.102122 2.290442 13 O -1.006409 2.783775 14 O -0.830584 1.393766 15 O -0.761084 1.732928 16 O -0.735991 1.473513 17 O -0.729964 1.511908 18 O -0.641463 1.871440 19 O -0.607840 1.694213 20 O -0.606733 1.507680 21 O -0.585295 1.405893 22 O -0.528808 1.344227 23 O -0.500685 1.235859 24 O -0.494697 0.988395 25 O -0.470848 1.372475 26 O -0.453086 1.129591 27 O -0.451449 1.558100 28 O -0.439887 1.455807 29 O -0.408474 1.373766 30 O -0.397526 1.222908 31 O -0.388480 1.334849 32 O -0.379516 1.738580 33 O -0.362699 1.579465 34 O -0.351225 2.027513 35 O -0.345814 1.372081 36 O -0.328462 2.079805 37 O -0.322522 1.475745 38 O -0.317249 1.376161 39 O -0.274654 1.485784 40 O -0.196488 1.364322 41 O -0.190532 1.731122 42 V -0.004622 1.485887 43 V 0.015420 1.609531 44 V 0.081001 0.915260 45 V 0.109303 1.687648 46 V 0.112674 1.183748 47 V 0.119680 0.934177 48 V 0.130565 1.027700 49 V 0.133820 1.168150 50 V 0.145692 1.769853 51 V 0.154511 1.476437 52 V 0.169649 1.340722 53 V 0.171632 1.166738 54 V 0.175205 1.480034 55 V 0.180019 1.673839 56 V 0.197234 1.280058 57 V 0.203000 1.210278 58 V 0.212532 2.247188 59 V 0.242895 1.377433 60 V 0.243179 1.426432 61 V 0.247893 1.298446 62 V 0.305770 1.659873 63 V 0.317433 1.461563 64 V 0.328659 1.784782 65 V 0.375848 2.420274 66 V 0.435522 1.974802 67 V 0.470793 1.836146 68 V 0.482679 1.849462 69 V 0.487341 1.723504 70 V 0.505742 1.943986 71 V 0.530421 2.086066 72 V 0.534134 2.111754 73 V 0.546834 2.682915 74 V 0.570179 2.010464 75 V 0.573645 2.105517 76 V 0.582462 1.893071 77 V 0.582904 2.332707 78 V 0.605971 2.037488 79 V 0.626466 1.941496 80 V 0.646686 2.544700 81 V 0.651718 2.585624 82 V 0.680263 2.396273 83 V 0.691774 2.207249 84 V 0.725485 2.420069 85 V 0.738153 2.502928 86 V 0.746987 2.102179 87 V 0.763047 2.595579 88 V 0.804858 2.689985 89 V 0.812947 2.492695 90 V 0.824762 2.636781 91 V 0.835670 2.550258 92 V 0.847846 2.544255 93 V 0.849116 2.717540 94 V 0.859171 2.467451 95 V 0.866604 2.758863 96 V 0.882352 2.477441 97 V 0.888043 2.763354 98 V 0.891085 2.716622 99 V 0.897257 2.420894 100 V 0.904041 2.640033 101 V 0.919475 2.645948 102 V 0.950589 2.581780 103 V 0.962261 2.723035 104 V 0.973381 2.502063 105 V 0.985597 2.703767 106 V 1.011284 2.625639 107 V 1.053380 2.444164 108 V 1.076180 2.863223 109 V 1.120325 2.670343 110 V 1.129692 2.448404 111 V 1.140308 2.491384 112 V 1.148133 2.912676 113 V 1.199575 2.731024 114 V 1.203005 2.410223 115 V 1.251547 2.443025 116 V 1.289866 2.615501 117 V 1.314251 3.087315 118 V 1.329312 2.513596 119 V 1.399899 2.551018 120 V 1.415024 2.593705 121 V 1.441351 2.613911 122 V 1.462922 2.614667 123 V 1.486699 2.665904 124 V 1.533116 2.751164 125 V 1.563990 2.815139 126 V 1.584203 2.784822 127 V 1.628930 2.826445 128 V 1.644084 2.794743 129 V 1.679736 2.874796 130 V 1.732500 2.884094 131 V 1.746884 2.873422 132 V 1.759780 3.108718 133 V 1.792215 3.008163 134 V 1.857975 3.081114 135 V 1.870843 3.167666 136 V 1.893861 3.375122 137 V 1.898610 3.265833 138 V 1.944132 3.272795 139 V 1.961306 3.454188 140 V 1.963162 3.440404 141 V 1.988872 3.731059 142 V 2.013295 3.677233 143 V 2.015466 3.676515 144 V 2.023205 3.500507 145 V 2.059344 3.569046 146 V 2.077819 3.498623 147 V 2.098701 3.469341 148 V 2.113516 3.535486 149 V 2.181116 3.674700 150 V 2.183562 3.631245 151 V 2.237872 3.551317 152 V 2.261893 3.625709 153 V 2.278382 3.581412 154 V 2.279631 3.533980 155 V 2.316277 3.724475 156 V 2.318621 3.591509 157 V 2.372396 3.754097 158 V 2.414580 3.847198 159 V 2.448622 3.809508 160 V 2.459881 3.794871 161 V 2.464044 3.874215 162 V 2.482319 3.840151 163 V 2.510872 4.035122 164 V 2.550333 3.953625 165 V 2.590740 4.382741 166 V 2.633647 4.414857 167 V 2.648730 4.252925 168 V 2.674121 4.230481 169 V 2.691913 4.389542 170 V 2.701549 4.314674 171 V 2.754813 4.307055 172 V 2.767463 4.287324 173 V 2.803411 4.638645 174 V 2.888730 4.501903 175 V 2.896845 4.660238 176 V 2.943387 4.756895 177 V 3.132730 4.935444 178 V 3.137570 4.878328 179 V 4.011756 10.923502 180 V 4.124389 10.774511 181 V 4.127704 10.127345 182 V 4.223076 10.317837 183 V 4.288408 10.231928 184 V 4.360739 10.435569 185 V 4.379854 10.329317 186 V 4.448616 10.394641 187 V 4.509003 10.502797 188 V 4.603222 10.567376 189 V 4.870933 11.529582 Total kinetic energy from orbitals= 4.958693025497D+02 Exact polarizability: 113.362 0.002 96.187 1.777 0.000 95.223 Approx polarizability: 162.487 0.007 176.000 16.902 -0.001 166.120 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8369 -6.2077 -4.8331 -4.6827 -0.0011 -0.0007 Low frequencies --- -0.0004 65.9031 111.3887 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1822067 6.7670732 5.4334768 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 -- -520.8369 65.8921 111.3881 Red. masses -- 7.0565 3.4205 2.2894 Frc consts -- 1.1278 0.0088 0.0167 IR Inten -- 0.5106 0.3421 1.2800 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 0.24 2 6 0.28 0.10 0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 -0.10 0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 0.62 5 1 0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 0.35 6 8 0.01 0.00 -0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 7 8 0.01 0.00 -0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 8 6 0.00 0.00 -0.01 0.02 0.07 0.11 0.02 0.00 0.04 9 6 -0.28 -0.09 -0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 10 6 -0.01 -0.06 0.03 -0.08 -0.09 0.01 -0.08 0.00 -0.02 11 6 -0.01 0.06 0.03 0.08 -0.09 -0.01 -0.08 0.00 -0.02 12 6 -0.28 0.09 -0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 13 6 0.00 0.00 -0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 14 1 -0.06 0.02 0.15 -0.01 0.01 0.33 0.01 0.00 0.08 15 1 -0.13 -0.06 -0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 16 1 -0.13 0.06 -0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 17 1 0.11 0.01 -0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.20 0.00 0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 19 1 0.20 0.00 0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 20 1 -0.21 0.16 -0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 21 1 -0.21 -0.16 -0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 22 1 -0.06 -0.02 0.15 0.01 0.01 -0.33 0.01 0.00 0.08 23 1 0.11 -0.01 -0.03 0.20 0.21 0.13 0.07 0.00 0.03 4 5 6 A A A Frequencies -- 131.8699 162.6439 167.7347 Red. masses -- 4.4064 2.6031 4.6481 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0281 0.0370 1.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 -0.01 2 6 0.07 0.05 0.07 -0.04 0.04 -0.03 -0.03 0.00 -0.05 3 6 -0.07 0.05 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.05 4 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 -0.26 5 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.21 0.00 -0.08 6 8 -0.06 0.05 -0.10 0.09 0.05 0.12 0.14 0.02 0.20 7 8 0.06 0.05 0.10 -0.09 0.05 -0.12 0.14 -0.02 0.20 8 6 -0.14 -0.02 -0.08 -0.11 0.01 -0.09 0.08 0.00 0.03 9 6 -0.24 -0.10 -0.12 0.03 -0.02 0.06 -0.03 0.00 -0.08 10 6 -0.08 -0.04 -0.04 0.03 -0.09 0.03 -0.22 0.00 -0.13 11 6 0.08 -0.04 0.04 -0.03 -0.09 -0.03 -0.22 0.00 -0.13 12 6 0.24 -0.10 0.12 -0.03 -0.02 -0.06 -0.03 0.00 -0.08 13 6 0.14 -0.02 0.08 0.11 0.01 0.09 0.08 0.00 0.03 14 1 -0.20 0.18 -0.12 -0.10 0.18 -0.39 0.05 0.00 0.14 15 1 -0.32 -0.11 -0.16 0.05 -0.02 0.13 -0.03 0.00 -0.10 16 1 0.32 -0.11 0.16 -0.05 -0.02 -0.13 -0.03 0.00 -0.10 17 1 0.22 -0.16 0.11 0.40 -0.13 0.09 0.18 0.00 0.01 18 1 0.13 -0.04 0.07 -0.09 -0.10 -0.07 -0.37 0.00 -0.21 19 1 -0.13 -0.04 -0.07 0.09 -0.10 0.07 -0.37 0.00 -0.21 20 1 0.00 0.04 -0.03 0.00 0.04 0.01 -0.13 -0.02 -0.07 21 1 0.00 0.04 0.03 0.01 0.04 -0.01 -0.13 0.02 -0.07 22 1 0.20 0.18 0.12 0.10 0.18 0.39 0.05 0.00 0.14 23 1 -0.22 -0.16 -0.11 -0.40 -0.13 -0.09 0.18 0.00 0.01 7 8 9 A A A Frequencies -- 232.5503 264.5753 391.1433 Red. masses -- 4.1688 4.1073 3.2720 Frc consts -- 0.1328 0.1694 0.2949 IR Inten -- 0.0746 0.7802 3.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.15 0.00 -0.03 -0.03 0.00 0.01 2 6 -0.08 0.18 0.03 0.08 -0.01 -0.07 0.11 0.00 0.17 3 6 0.08 0.18 -0.03 0.08 0.01 -0.07 0.11 0.00 0.17 4 1 0.00 -0.27 0.00 0.18 0.00 -0.08 -0.08 0.00 0.07 5 1 0.00 -0.13 0.00 0.10 0.00 -0.05 0.02 0.00 0.03 6 8 0.20 0.05 0.04 0.16 0.00 0.00 -0.05 -0.01 -0.04 7 8 -0.20 0.05 -0.04 0.16 0.00 0.00 -0.05 0.01 -0.04 8 6 0.05 -0.12 0.06 -0.24 0.00 -0.07 0.01 -0.01 -0.10 9 6 -0.07 -0.06 -0.07 -0.05 0.01 0.09 0.14 0.01 0.04 10 6 -0.05 0.01 -0.03 -0.05 0.01 0.08 -0.16 -0.01 -0.05 11 6 0.05 0.01 0.03 -0.05 -0.01 0.08 -0.16 0.01 -0.05 12 6 0.07 -0.06 0.07 -0.05 -0.01 0.09 0.14 -0.01 0.04 13 6 -0.05 -0.12 -0.06 -0.24 0.00 -0.07 0.01 0.01 -0.10 14 1 0.02 -0.21 0.29 -0.18 -0.01 -0.28 0.05 0.02 -0.30 15 1 -0.01 -0.05 -0.13 -0.06 0.01 0.11 0.25 0.03 0.08 16 1 0.01 -0.05 0.13 -0.06 -0.01 0.11 0.25 -0.03 0.08 17 1 -0.28 -0.05 -0.04 -0.43 0.00 -0.03 -0.19 0.01 -0.06 18 1 0.08 0.02 0.06 -0.01 -0.01 0.10 -0.33 -0.02 -0.16 19 1 -0.08 0.02 -0.06 -0.01 0.01 0.10 -0.33 0.02 -0.16 20 1 0.15 0.25 -0.05 0.13 -0.03 -0.02 0.16 0.03 0.17 21 1 -0.15 0.25 0.05 0.13 0.03 -0.02 0.16 -0.03 0.17 22 1 -0.02 -0.21 -0.29 -0.18 0.01 -0.29 0.05 -0.02 -0.30 23 1 0.28 -0.05 0.04 -0.43 0.00 -0.03 -0.19 -0.01 -0.06 10 11 12 A A A Frequencies -- 527.5384 549.2794 582.6041 Red. masses -- 3.2807 5.4814 3.8375 Frc consts -- 0.5379 0.9744 0.7674 IR Inten -- 3.0258 0.0085 1.1272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 2 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 3 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 4 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 5 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 6 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 7 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 8 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 9 6 -0.09 -0.02 -0.05 -0.07 0.06 0.16 0.07 0.03 0.04 10 6 0.23 0.03 0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 11 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 0.12 0.03 0.02 12 6 0.09 -0.02 0.05 0.07 0.06 -0.16 -0.07 0.03 -0.04 13 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 14 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 15 1 0.04 0.00 0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 16 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 17 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 18 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 0.28 0.00 0.09 19 1 0.52 0.08 0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 20 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 21 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 22 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 23 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 13 14 15 A A A Frequencies -- 597.3783 700.9856 744.5811 Red. masses -- 5.4911 1.1698 6.5738 Frc consts -- 1.1545 0.3387 2.1473 IR Inten -- 2.4034 19.8550 1.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.07 2 6 0.06 -0.02 0.08 -0.01 -0.02 0.02 0.11 -0.03 -0.07 3 6 0.06 0.02 0.08 -0.01 0.02 0.02 0.11 0.03 -0.07 4 1 0.00 0.00 0.01 0.03 0.00 -0.02 -0.38 0.00 0.27 5 1 0.02 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.12 6 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 0.39 0.01 7 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 -0.39 0.01 8 6 -0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 9 6 -0.02 0.32 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 10 6 0.08 0.03 -0.22 0.05 0.01 0.01 0.03 0.00 0.01 11 6 0.08 -0.03 -0.22 0.05 -0.01 0.01 0.03 0.00 0.01 12 6 -0.02 -0.32 -0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 13 6 -0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 14 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.02 -0.06 15 1 -0.08 0.31 0.01 -0.40 -0.10 -0.21 -0.17 -0.02 -0.07 16 1 -0.08 -0.31 0.01 -0.40 0.10 -0.21 -0.17 0.02 -0.07 17 1 0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 0.02 0.01 18 1 0.04 0.22 -0.08 -0.37 0.04 -0.18 -0.20 0.05 -0.09 19 1 0.04 -0.22 -0.08 -0.37 -0.04 -0.18 -0.20 -0.05 -0.09 20 1 0.20 0.01 0.15 0.25 -0.06 0.20 -0.01 -0.27 0.12 21 1 0.20 -0.01 0.15 0.25 0.06 0.20 -0.01 0.27 0.12 22 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 23 1 0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 -0.02 0.01 16 17 18 A A A Frequencies -- 781.2031 817.5739 818.3929 Red. masses -- 1.1467 1.6035 1.5533 Frc consts -- 0.4123 0.6315 0.6130 IR Inten -- 15.4332 0.9365 26.5953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 3 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 5 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 6 8 0.00 -0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 7 8 0.00 0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 8 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 9 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 10 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 11 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 12 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 13 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 14 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 15 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 16 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 17 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 19 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 20 1 -0.38 0.18 -0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 21 1 -0.38 -0.18 -0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 22 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 23 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5820 849.3922 866.8001 Red. masses -- 1.9911 1.6199 3.8461 Frc consts -- 0.8230 0.6886 1.7026 IR Inten -- 0.6352 1.7962 11.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 3 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 4 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 8 6 -0.02 -0.12 0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 9 6 0.01 -0.07 -0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 10 6 0.02 -0.01 -0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 11 6 0.02 0.01 -0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 12 6 0.01 0.07 -0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 13 6 -0.02 0.12 0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 14 1 -0.04 0.18 -0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 15 1 0.17 -0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 16 1 0.17 0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 0.11 17 1 -0.34 0.41 0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 18 1 0.09 -0.02 -0.05 -0.26 -0.01 -0.19 0.14 -0.01 0.05 19 1 0.09 0.02 -0.05 -0.26 0.01 -0.19 -0.14 -0.01 -0.05 20 1 0.10 -0.06 0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 21 1 0.10 0.06 0.09 -0.17 -0.10 -0.15 0.31 0.38 0.16 22 1 -0.04 -0.18 -0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 23 1 -0.34 -0.41 0.08 0.18 0.16 0.06 -0.02 0.00 0.01 22 23 24 A A A Frequencies -- 925.8827 961.4578 961.7272 Red. masses -- 2.1419 1.2948 1.7615 Frc consts -- 1.0818 0.7052 0.9599 IR Inten -- 0.6584 0.1783 0.7987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 2 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 3 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 4 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 5 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 7 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 8 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 9 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 10 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 11 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 12 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 13 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 15 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 16 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 18 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.53 -0.12 0.32 19 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 20 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 21 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 22 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 23 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 25 26 27 A A A Frequencies -- 972.1429 1008.1322 1016.9487 Red. masses -- 3.5451 1.7772 5.8185 Frc consts -- 1.9740 1.0642 3.5454 IR Inten -- 62.0709 6.3545 2.2818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 2 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 3 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 4 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 5 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 6 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 7 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 8 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 9 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 10 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 11 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 12 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 13 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 14 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 15 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 16 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.05 17 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 18 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 19 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 20 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 21 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 22 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 23 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 28 29 30 A A A Frequencies -- 1024.9296 1051.8569 1072.3124 Red. masses -- 2.8549 2.0158 1.8906 Frc consts -- 1.7670 1.3140 1.2808 IR Inten -- 4.6079 5.3889 82.6242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 2 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 3 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 4 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 5 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 6 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 7 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 8 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 9 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 10 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 11 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 12 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 13 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 14 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 15 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 16 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 19 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 20 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 21 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 22 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 23 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 31 32 33 A A A Frequencies -- 1080.2199 1111.3579 1163.9852 Red. masses -- 3.0175 1.7462 1.5060 Frc consts -- 2.0745 1.2707 1.2022 IR Inten -- 1.4023 4.7883 9.4923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 2 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 3 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 4 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 5 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 6 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 7 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 8 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 12 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 13 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 14 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 15 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 16 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 17 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 18 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 19 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 20 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.08 0.13 -0.07 21 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.08 -0.13 -0.07 22 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 23 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 34 35 36 A A A Frequencies -- 1187.6561 1191.3260 1198.8489 Red. masses -- 1.1790 1.1627 1.9779 Frc consts -- 0.9798 0.9723 1.6749 IR Inten -- 65.2306 0.0073 235.6547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 2 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 3 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 4 1 0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 0.05 5 1 -0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 -0.04 6 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 7 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 8 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.02 0.02 0.04 -0.06 -0.01 0.00 0.00 10 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 11 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 12 6 0.00 0.00 -0.02 -0.02 0.04 0.06 -0.01 0.00 0.00 13 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 -0.04 0.10 0.02 15 1 0.22 0.02 -0.34 0.24 0.05 -0.49 0.13 0.01 -0.19 16 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 0.13 -0.01 -0.19 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 -0.05 -0.12 0.05 18 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 -0.03 0.21 0.13 19 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 -0.03 -0.21 0.13 20 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 0.37 0.35 -0.20 21 1 -0.03 0.06 0.07 0.03 0.00 0.01 0.37 -0.35 -0.20 22 1 0.03 0.01 -0.04 0.04 0.09 -0.02 -0.04 -0.10 0.02 23 1 -0.14 0.28 0.14 -0.02 0.07 0.03 -0.05 0.12 0.05 37 38 39 A A A Frequencies -- 1212.6658 1233.9222 1290.5883 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9333 0.9895 1.0718 IR Inten -- 0.3226 4.8108 3.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 3 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 4 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 5 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 7 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 9 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 14 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 15 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 19 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 20 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 21 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 22 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 23 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 40 41 42 A A A Frequencies -- 1305.0193 1324.0186 1370.2916 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5262 9.8494 0.9086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 9 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 10 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 11 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 13 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 14 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 15 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 16 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 19 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 20 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 21 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 22 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 23 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 43 44 45 A A A Frequencies -- 1405.1446 1459.6039 1461.2215 Red. masses -- 1.5824 1.3464 2.8439 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7867 5.4404 58.7756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 2 6 0.00 0.00 0.00 0.04 -0.03 -0.04 -0.07 0.23 0.01 3 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 4 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 -0.01 -0.07 5 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 -0.01 0.03 6 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 7 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 8 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 9 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.05 10 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 11 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.09 0.05 12 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 13 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 14 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 15 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 16 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 18 1 0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 19 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 20 1 0.00 0.00 0.00 0.11 0.15 -0.05 0.41 0.16 -0.17 21 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.18 22 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 23 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 46 47 48 A A A Frequencies -- 1483.5572 1518.1643 1539.0014 Red. masses -- 1.8466 1.0984 1.2159 Frc consts -- 2.3946 1.4916 1.6967 IR Inten -- 9.6601 0.8050 9.8905 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 0.01 0.00 -0.01 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.01 -0.03 0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 9 6 0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 10 6 -0.02 0.12 0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 11 6 -0.02 -0.12 0.04 -0.01 0.01 0.02 0.00 0.04 0.02 12 6 0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 13 6 -0.01 0.03 0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 14 1 -0.06 0.07 0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 15 1 -0.22 -0.01 0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 16 1 -0.22 0.01 0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 17 1 -0.11 -0.10 0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 -0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 19 1 -0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 20 1 -0.04 -0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 21 1 -0.04 0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 22 1 -0.06 -0.07 0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 23 1 -0.11 0.10 0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 49 50 51 A A A Frequencies -- 1568.9337 1573.3887 1613.1615 Red. masses -- 2.6743 1.2385 3.8027 Frc consts -- 3.8785 1.8064 5.8305 IR Inten -- 18.6596 1.1395 1.7840 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 4 1 -0.24 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 5 1 -0.39 0.00 -0.13 0.66 0.00 0.19 0.00 0.00 0.00 6 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 9 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 10 6 -0.02 -0.18 0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 11 6 -0.02 0.18 0.09 0.00 0.05 0.02 -0.07 0.12 0.22 12 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 13 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 14 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 15 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 16 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 17 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 18 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 19 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 20 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 21 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 22 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 23 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 52 53 54 A A A Frequencies -- 2966.6370 3016.4972 3032.3227 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5605 5.6902 5.7450 IR Inten -- 203.6687 36.2106 76.4900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 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 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 14 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 15 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 16 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 17 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.42 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 23 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.15 -0.42 55 56 57 A A A Frequencies -- 3033.4113 3058.2742 3111.7578 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2515 IR Inten -- 3.7220 54.7704 40.9492 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 0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.07 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.01 0.05 0.04 0.00 0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 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 6 -0.04 -0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 14 1 -0.36 -0.13 -0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.11 0.21 0.54 -0.10 -0.19 -0.49 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 0.36 -0.13 0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 23 1 -0.11 0.20 -0.54 -0.10 0.19 -0.49 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3594 3163.3364 3182.8110 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0017 2.4061 29.6840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 10 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 11 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 12 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 16 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 19 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3198.6408 3240.2204 3259.6016 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2821 0.3598 8.2343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 21 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.877981806.668371946.18071 X 0.99964 -0.00001 -0.02681 Y 0.00001 1.00000 0.00000 Z 0.02681 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04794 0.04450 Rotational constants (GHZ): 1.95344 0.99893 0.92732 1 imaginary frequencies ignored. Zero-point vibrational energy 507889.2 (Joules/Mol) 121.38843 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 160.26 189.73 234.01 241.33 (Kelvin) 334.59 380.66 562.77 759.01 790.29 838.24 859.49 1008.56 1071.28 1123.98 1176.31 1177.48 1205.09 1222.08 1247.13 1332.14 1383.32 1383.71 1398.70 1450.48 1463.16 1474.64 1513.39 1542.82 1554.19 1598.99 1674.71 1708.77 1714.05 1724.87 1744.75 1775.34 1856.87 1877.63 1904.97 1971.54 2021.69 2100.04 2102.37 2134.51 2184.30 2214.28 2257.34 2263.75 2320.98 4268.32 4340.06 4362.83 4364.40 4400.17 4477.12 4547.05 4551.33 4579.35 4602.12 4661.95 4689.83 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= -500.332146 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 4.272 Vibration 2 0.607 1.940 3.245 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 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 0.132574D-72 -72.877541 -167.806739 Total V=0 0.126094D+17 16.100693 37.073217 Vib (Bot) 0.278738D-86 -86.554805 -199.299803 Vib (Bot) 1 0.313170D+01 0.495780 1.141576 Vib (Bot) 2 0.183818D+01 0.264387 0.608774 Vib (Bot) 3 0.154523D+01 0.188993 0.435172 Vib (Bot) 4 0.124198D+01 0.094114 0.216705 Vib (Bot) 5 0.120234D+01 0.080027 0.184269 Vib (Bot) 6 0.846001D+00 -0.072629 -0.167235 Vib (Bot) 7 0.732463D+00 -0.135215 -0.311343 Vib (Bot) 8 0.458615D+00 -0.338552 -0.779544 Vib (Bot) 9 0.303855D+00 -0.517333 -1.191203 Vib (Bot) 10 0.285904D+00 -0.543780 -1.252100 Vib (Bot) 11 0.260871D+00 -0.583574 -1.343729 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265112D+03 2.423430 5.580153 Vib (V=0) 1 0.367136D+01 0.564827 1.300563 Vib (V=0) 2 0.240497D+01 0.381109 0.877535 Vib (V=0) 3 0.212411D+01 0.327177 0.753353 Vib (V=0) 4 0.183885D+01 0.264545 0.609138 Vib (V=0) 5 0.180216D+01 0.255793 0.588986 Vib (V=0) 6 0.148271D+01 0.171056 0.393871 Vib (V=0) 7 0.138685D+01 0.142029 0.327034 Vib (V=0) 8 0.117847D+01 0.071320 0.164221 Vib (V=0) 9 0.108509D+01 0.035465 0.081661 Vib (V=0) 10 0.107597D+01 0.031800 0.073222 Vib (V=0) 11 0.106396D+01 0.026926 0.062000 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 0.645185D+06 5.809685 13.377293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005464 -0.000029360 0.000014831 2 6 -0.000023528 0.000021798 -0.000029009 3 6 0.000002424 -0.000017887 -0.000005398 4 1 0.000000068 -0.000001046 0.000006019 5 1 0.000006680 0.000001689 0.000007613 6 8 -0.000012933 0.000011070 0.000001688 7 8 0.000026076 0.000017389 0.000013167 8 6 -0.000001799 0.000008957 -0.000003539 9 6 -0.000003261 -0.000007478 0.000009077 10 6 0.000012976 0.000004217 -0.000007732 11 6 0.000004052 -0.000002921 -0.000005994 12 6 0.000001277 0.000004347 -0.000000465 13 6 -0.000003189 -0.000006966 -0.000003695 14 1 0.000000758 0.000001799 -0.000002026 15 1 -0.000000998 -0.000000741 0.000004911 16 1 -0.000002908 0.000000535 0.000006980 17 1 0.000000467 -0.000002430 -0.000001605 18 1 -0.000002075 -0.000001149 0.000000136 19 1 -0.000001141 -0.000000091 -0.000000152 20 1 0.000004729 -0.000003626 -0.000003695 21 1 -0.000006043 0.000001587 0.000000785 22 1 0.000000913 -0.000002094 -0.000000703 23 1 0.000002919 0.000002400 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029360 RMS 0.000009160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025077 RMS 0.000005001 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00210 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02536 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04449 0.04632 Eigenvalues --- 0.04969 0.05211 0.05369 0.05406 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08442 0.09061 Eigenvalues --- 0.09928 0.10479 0.10637 0.11629 0.11815 Eigenvalues --- 0.11895 0.13273 0.14274 0.18200 0.19475 Eigenvalues --- 0.24538 0.25587 0.26776 0.27963 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34742 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40585 Eigenvalues --- 0.42545 0.43447 0.44316 Eigenvectors required to have negative eigenvalues: R7 R10 D13 D9 D18 1 0.56946 0.56944 -0.17310 0.17304 0.15259 D30 D69 D60 D77 D41 1 -0.15254 -0.12039 0.12038 0.11462 -0.11461 Angle between quadratic step and forces= 71.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048057 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R2 2.06650 0.00001 0.00000 0.00004 0.00004 2.06655 R3 2.68430 0.00002 0.00000 0.00009 0.00009 2.68440 R4 2.68447 -0.00002 0.00000 -0.00008 -0.00008 2.68440 R5 2.61428 -0.00002 0.00000 -0.00003 -0.00003 2.61425 R6 2.63206 0.00003 0.00000 0.00006 0.00006 2.63212 R7 4.34848 0.00000 0.00000 -0.00016 -0.00016 4.34832 R8 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R9 2.63216 0.00001 0.00000 -0.00003 -0.00003 2.63212 R10 4.34845 0.00000 0.00000 -0.00013 -0.00013 4.34833 R11 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R12 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R13 2.94359 -0.00001 0.00000 -0.00004 -0.00004 2.94355 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.66726 -0.00001 0.00000 -0.00004 -0.00004 2.66722 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R23 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R24 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93015 0.00000 0.00000 -0.00010 -0.00010 1.93005 A2 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A3 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A4 1.91221 0.00001 0.00000 -0.00001 -0.00001 1.91220 A5 1.91213 0.00001 0.00000 0.00007 0.00007 1.91220 A6 1.87256 -0.00001 0.00000 0.00004 0.00004 1.87260 A7 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A8 1.86834 0.00001 0.00000 0.00004 0.00004 1.86838 A9 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A10 1.78506 -0.00001 0.00000 -0.00022 -0.00022 1.78483 A11 2.03266 0.00001 0.00000 -0.00002 -0.00002 2.03264 A12 1.54587 0.00000 0.00000 0.00018 0.00018 1.54605 A13 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A14 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A15 2.22097 0.00000 0.00000 -0.00008 -0.00008 2.22089 A16 1.78494 -0.00001 0.00000 -0.00011 -0.00011 1.78483 A17 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A18 1.54583 0.00001 0.00000 0.00022 0.00022 1.54605 A19 1.84708 0.00000 0.00000 0.00014 0.00014 1.84721 A20 1.84704 0.00001 0.00000 0.00018 0.00018 1.84721 A21 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A22 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A23 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A26 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A27 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A28 1.69858 -0.00001 0.00000 -0.00009 -0.00009 1.69849 A29 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A30 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A31 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A32 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A33 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A34 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A35 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A36 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A37 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A38 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A39 1.69863 -0.00001 0.00000 -0.00014 -0.00014 1.69849 A40 1.64383 0.00000 0.00000 0.00010 0.00010 1.64394 A41 1.73610 0.00000 0.00000 0.00016 0.00016 1.73626 A42 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A43 2.07702 0.00000 0.00000 -0.00007 -0.00007 2.07695 A44 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A45 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A46 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A47 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A48 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A49 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A50 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 D1 1.78217 0.00000 0.00000 0.00107 0.00107 1.78324 D2 -2.37697 0.00000 0.00000 0.00093 0.00093 -2.37604 D3 -0.30248 0.00001 0.00000 0.00104 0.00104 -0.30145 D4 -1.78210 0.00000 0.00000 -0.00114 -0.00114 -1.78324 D5 2.37711 0.00000 0.00000 -0.00107 -0.00107 2.37604 D6 0.30257 -0.00001 0.00000 -0.00112 -0.00112 0.30145 D7 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D8 -1.91791 0.00001 0.00000 -0.00003 -0.00003 -1.91794 D9 2.59267 0.00000 0.00000 -0.00028 -0.00028 2.59240 D10 1.91832 -0.00001 0.00000 -0.00038 -0.00038 1.91794 D11 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D12 -1.77234 -0.00001 0.00000 -0.00051 -0.00051 -1.77285 D13 -2.59229 -0.00001 0.00000 -0.00011 -0.00011 -2.59239 D14 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D15 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D16 -0.18794 0.00000 0.00000 0.00077 0.00077 -0.18717 D17 -2.16148 0.00000 0.00000 0.00083 0.00083 -2.16066 D18 2.47100 0.00001 0.00000 0.00074 0.00074 2.47174 D19 1.12686 0.00000 0.00000 0.00020 0.00020 1.12706 D20 -0.99671 0.00000 0.00000 0.00020 0.00020 -0.99651 D21 -3.11091 0.00000 0.00000 0.00025 0.00025 -3.11066 D22 3.12489 -0.00001 0.00000 0.00012 0.00012 3.12502 D23 1.00132 -0.00001 0.00000 0.00012 0.00012 1.00145 D24 -1.11287 0.00000 0.00000 0.00017 0.00017 -1.11270 D25 -1.11988 0.00000 0.00000 0.00013 0.00013 -1.11975 D26 3.03974 0.00000 0.00000 0.00013 0.00013 3.03987 D27 0.92554 0.00000 0.00000 0.00018 0.00018 0.92572 D28 0.18772 0.00000 0.00000 -0.00055 -0.00055 0.18717 D29 2.16126 -0.00001 0.00000 -0.00060 -0.00060 2.16066 D30 -2.47132 0.00000 0.00000 -0.00042 -0.00042 -2.47174 D31 0.99623 0.00000 0.00000 0.00028 0.00028 0.99651 D32 -1.12733 0.00000 0.00000 0.00027 0.00027 -1.12706 D33 3.11045 0.00000 0.00000 0.00021 0.00021 3.11066 D34 -1.00173 0.00000 0.00000 0.00029 0.00029 -1.00145 D35 -3.12530 0.00000 0.00000 0.00028 0.00028 -3.12502 D36 1.11248 0.00000 0.00000 0.00022 0.00022 1.11270 D37 -3.04014 0.00000 0.00000 0.00027 0.00027 -3.03987 D38 1.11948 0.00000 0.00000 0.00027 0.00027 1.11975 D39 -0.92592 0.00000 0.00000 0.00020 0.00020 -0.92572 D40 -1.21352 0.00000 0.00000 0.00010 0.00010 -1.21342 D41 0.55047 0.00000 0.00000 0.00001 0.00001 0.55048 D42 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D43 2.96112 0.00000 0.00000 0.00008 0.00008 2.96120 D44 -1.55807 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D45 1.16930 0.00000 0.00000 -0.00002 -0.00002 1.16928 D46 0.96147 0.00000 0.00000 0.00006 0.00006 0.96153 D47 2.72546 0.00000 0.00000 -0.00003 -0.00003 2.72543 D48 -0.83035 0.00000 0.00000 -0.00004 -0.00004 -0.83039 D49 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D50 2.16741 0.00000 0.00000 -0.00010 -0.00010 2.16732 D51 -2.09723 0.00000 0.00000 -0.00009 -0.00009 -2.09732 D52 2.09738 0.00000 0.00000 -0.00006 -0.00006 2.09732 D53 -2.01849 0.00000 0.00000 -0.00006 -0.00006 -2.01855 D54 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D55 -2.16726 0.00000 0.00000 -0.00006 -0.00006 -2.16732 D56 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D57 2.01861 0.00000 0.00000 -0.00006 -0.00006 2.01855 D58 1.15226 0.00000 0.00000 0.00009 0.00009 1.15234 D59 -1.73966 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D60 -0.58107 0.00000 0.00000 0.00011 0.00011 -0.58096 D61 2.81020 0.00000 0.00000 -0.00002 -0.00002 2.81018 D62 2.98714 0.00000 0.00000 0.00010 0.00010 2.98724 D63 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D64 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D65 -2.89284 0.00000 0.00000 -0.00014 -0.00014 -2.89298 D66 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D67 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D68 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D69 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D70 -2.98714 0.00000 0.00000 -0.00010 -0.00010 -2.98724 D71 1.73969 0.00000 0.00000 0.00001 0.00001 1.73970 D72 -2.81023 0.00000 0.00000 0.00004 0.00004 -2.81018 D73 -0.09513 0.00000 0.00000 -0.00007 -0.00007 -0.09520 D74 1.21343 0.00000 0.00000 -0.00001 -0.00001 1.21342 D75 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D76 -2.96118 -0.00001 0.00000 -0.00002 -0.00002 -2.96120 D77 -0.55057 0.00000 0.00000 0.00010 0.00010 -0.55048 D78 -2.72553 0.00000 0.00000 0.00011 0.00011 -2.72542 D79 1.55800 0.00000 0.00000 0.00009 0.00009 1.55809 D80 3.00511 0.00000 0.00000 0.00023 0.00023 3.00534 D81 0.83015 0.00000 0.00000 0.00024 0.00024 0.83039 D82 -1.16950 0.00000 0.00000 0.00022 0.00022 -1.16928 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002864 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-3.398532D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C9H12O2|PK1615|07- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.5791531337,0.0001605442,0.173 2686989|C,0.7167602741,-0.6917817833,-0.8707402867|C,0.7166584168,0.69 16351233,-0.8708724922|H,3.4673043409,0.0000600221,-0.4833800639|H,2.8 785185675,0.0002782353,1.2250415226|O,1.7805906535,1.1440903903,-0.094 0602538|O,1.7805950909,-1.1439616489,-0.0937227776|C,-2.1155390336,-0. 7787448528,-0.6082382615|C,-1.1080803217,-1.3664230623,0.3580607476|C, -0.7858026401,-0.705864656,1.5293188604|C,-0.7856462389,0.7055885845,1 .5293980065|C,-1.107912887,1.3663537504,0.3582586325|C,-2.115497322,0. 7789352993,-0.6080700085|H,-3.1129214905,-1.1397961473,-0.3217647071|H ,-0.9707005806,-2.4453668749,0.3054457418|H,-0.9703081146,2.4452722409 ,0.3057270108|H,-1.9440364816,1.1719892218,-1.6192172993|H,-0.31897004 01,1.2451125619,2.349682463|H,-0.3192601493,-1.2455687397,2.349558915| H,0.3885136756,1.3461305847,-1.6667271534|H,0.3888813474,-1.3464154997 ,-1.66659694|H,-3.1128404388,1.1399876869,-0.321460208|H,-1.9440387615 ,-1.1716029808,-1.619456147||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.4905865|RMSD=6.662e-009|RMSF=9.160e-006|ZeroPoint=0.1934448|Thermal= 0.2029318|Dipole=-0.0622076,0.000024,-0.4251979|DipoleDeriv=1.3272012, 0.000012,0.0024668,-0.0000571,0.6170446,-0.000006,0.2252865,-0.0000089 ,0.4946713,0.7230258,-0.2549209,0.0151394,-0.5371825,0.134252,0.045226 ,0.4149562,-0.0983439,0.077282,0.7230043,0.2550119,0.0150919,0.5373657 ,0.1343221,-0.0452518,0.4147717,0.0983821,0.0772569,-0.3087239,0.00000 44,0.0794084,0.0000106,0.0166068,-0.0000229,0.1988289,-0.0000141,-0.09 30955,-0.0553349,-0.0000073,-0.0047096,-0.0000014,0.0306554,-0.0000189 ,-0.1141261,-0.0000196,-0.1333548,-1.2398344,-0.027386,-0.0567533,-0.0 319516,-0.5102007,0.0643958,-0.5845208,-0.1053452,-0.1915416,-1.239688 3,0.0272786,-0.0568476,0.0318397,-0.5101498,-0.0642768,-0.5845654,0.10 53658,-0.1915859,0.0993539,0.0056627,-0.0604882,0.0074145,-0.0026553,0 .0128589,0.0213072,0.1018844,0.1861042,0.1647301,0.1541191,0.0429387,0 .0079179,0.1160492,0.0164546,-0.0362609,-0.0081349,0.0083992,-0.149936 3,-0.2065087,0.119268,0.0337759,-0.0098348,-0.0164884,0.1841961,-0.026 9664,-0.044416,-0.1499038,0.2064899,0.1192529,-0.0337573,-0.0098714,0. 016465,0.1842043,0.0269417,-0.0443813,0.164646,-0.1540488,0.0429356,-0 .0079106,0.1160426,-0.0164635,-0.0361979,0.0081699,0.0083408,0.0994168 ,-0.0056907,-0.0604857,-0.0074444,-0.0026324,-0.0128716,0.0212945,-0.1 019157,0.1860795,-0.2007728,-0.114709,0.0051637,-0.0146121,0.0250459,0 .0148574,0.0047993,-0.0056277,0.0200231,0.0276411,-0.0109009,-0.027297 5,0.0154757,-0.1377579,0.0017105,-0.0340425,0.0167538,0.0400741,0.0276 611,0.0108429,-0.0273052,-0.0155055,-0.1377287,-0.0017246,-0.0340612,- 0.0167549,0.0400737,0.0311681,-0.038101,0.0638394,-0.0060862,-0.019642 8,0.0601703,-0.0400802,0.1070436,-0.1492504,0.0593683,-0.0515836,-0.12 14283,-0.0195338,0.0108479,-0.063137,-0.0559853,-0.059394,-0.0462289,0 .0593954,0.0515866,-0.121419,0.0195267,0.0108178,0.0631633,-0.0559695, 0.0594117,-0.0462158,0.003615,-0.0387556,-0.0189277,0.0000372,0.061683 1,0.0384759,-0.0293113,0.0956547,-0.0344718,0.003564,0.0387838,-0.0188 814,-0.0000454,0.0616847,-0.0385075,-0.0292683,-0.0956852,-0.034499,-0 .2007702,0.1147305,0.0051923,0.0146248,0.0250354,-0.0148624,0.004828,0 .0056169,0.0200161,0.0311736,0.0380901,0.0638466,0.0060994,-0.0196137, -0.0601463,-0.0400831,-0.1070139,-0.1492799|Polar=113.2462263,0.002063 ,96.1871213,-2.2907463,0.0000153,95.3386126|PG=C01 [X(C9H12O2)]|NImag= 1||0.59697972,-0.00006642,0.36733125,0.03251535,0.00001361,0.66400939, -0.03581537,-0.04484712,-0.02948265,0.30007642,-0.01754479,0.00778684, -0.01409653,0.00125499,0.69122489,-0.02527058,-0.03321290,-0.01959280, 0.24432531,0.18430774,0.40858346,-0.03582086,0.04483761,-0.02948916,-0 .05812323,-0.05256083,0.00308150,0.30009347,0.01753869,0.00779623,0.01 408752,0.05261039,-0.34533754,-0.02212062,-0.00133421,0.69118294,-0.02 527702,0.03319583,-0.01960347,0.00307674,0.02217891,-0.07975895,0.2443 5327,-0.18436589,0.40853121,-0.19017690,0.00001499,0.10750468,0.001146 53,-0.00090698,0.00133063,0.00114671,0.00090797,0.00133089,0.21914831, 0.00001427,-0.04501752,-0.00001655,0.00482922,-0.00239437,0.00713960,- 0.00482897,-0.00239614,-0.00713914,-0.00002168,0.06205797,0.11282310,- 0.00001520,-0.16131389,0.00230593,-0.00092289,-0.00027390,0.00230638,0 .00092388,-0.00027353,-0.12228903,0.00001223,0.15219238,-0.06780243,-0 .00000346,-0.04709209,0.00024547,-0.00304955,-0.00178039,0.00024558,0. 00304917,-0.00178114,0.00873878,0.00000371,0.02449234,0.07971732,-0.00 000546,-0.04936849,-0.00003103,0.00345085,-0.00557934,-0.00222210,-0.0 0345099,-0.00557854,0.00222447,-0.00000046,0.00647385,-0.00000290,0.00 000669,0.05902065,-0.05807863,-0.00003331,-0.30884909,0.00270711,-0.00 147294,0.00051366,0.00270910,0.00147517,0.00051263,-0.00345700,-0.0000 0352,-0.01834715,0.07013660,0.00003076,0.32239508,-0.13042196,0.052580 54,-0.01423444,-0.03146381,-0.02201952,-0.03147017,-0.14232977,-0.0704 3173,-0.09241337,-0.01966145,0.03574010,-0.00940844,-0.00976906,0.0203 3425,-0.00677103,0.33997392,0.03532677,-0.14116378,-0.00246465,-0.0225 8355,-0.04234836,-0.01397184,-0.03264863,-0.10781175,-0.01916335,0.017 79643,-0.00946533,-0.00138729,0.00702121,-0.00327639,0.00504116,-0.018 36964,0.35305233,-0.01994345,0.00284013,-0.07464146,-0.03782889,-0.029 46632,-0.01161142,-0.07797368,-0.04030838,-0.09840602,0.00824696,-0.00 558902,0.01355002,-0.02134930,0.02752418,0.00187892,0.15412812,0.04180 087,0.16595953,-0.13036507,-0.05251413,-0.01419492,-0.14237629,0.07041 924,-0.09246894,-0.03147121,0.02202303,-0.03147450,-0.01965510,-0.0357 3702,-0.00939831,-0.00976885,-0.02033452,-0.00676231,0.02266989,-0.009 68223,0.00838320,0.33995076,-0.03526245,-0.14107818,0.00250747,0.03264 852,-0.10779985,0.01918194,0.02257725,-0.04233314,0.01398543,-0.017789 91,-0.00946484,0.00139233,-0.00702768,-0.00328526,-0.00503695,0.009685 45,-0.06066423,0.01569774,0.01831777,0.35294923,-0.01991547,-0.0027919 4,-0.07463478,-0.07802012,0.04033381,-0.09847872,-0.03783515,0.0294657 4,-0.01162428,0.00825133,0.00559729,0.01354332,-0.02134314,-0.02752301 ,0.00188683,0.00838474,-0.01567978,0.00633204,0.15415104,-0.04189787,0 .16604099,-0.00039813,0.00033657,0.00014128,-0.01771558,-0.00553149,0. 00212682,-0.00291519,0.00586877,0.00177752,-0.00020177,-0.00017393,0.0 0004590,-0.00003830,0.00000719,0.00000054,0.00054054,-0.00054484,-0.00 050582,-0.00242978,-0.00049872,0.00027552,0.52308744,-0.00014246,0.000 44498,0.00007196,-0.00206388,0.00068134,-0.00075980,0.00012323,0.00050 642,0.00074941,-0.00006158,-0.00012089,0.00001983,0.00000229,-0.000044 39,-0.00000795,0.00080752,-0.00021701,-0.00037237,-0.00161672,-0.00037 544,0.00003816,0.02503419,0.45858725,-0.00063931,-0.00072916,-0.000606 30,0.00311586,0.00330592,-0.00105353,0.00141073,-0.00325836,-0.0013511 4,0.00028244,0.00019682,-0.00009318,0.00000895,-0.00003839,0.00007787, -0.00024425,0.00038642,0.00015664,0.00203143,-0.00073441,0.00064170,-0 .03002698,0.03415857,0.55335404,-0.00251047,0.00316792,0.00105973,0.02 874313,0.03749018,-0.02555695,0.00870597,-0.03083326,-0.00944944,0.000 20276,-0.00092343,-0.00054892,0.00014651,-0.00009008,0.00004623,-0.000 09535,0.00207361,0.00369143,-0.01333810,-0.00433066,0.00277365,-0.1174 3735,0.03137248,-0.05889370,0.25072755,-0.00032571,-0.00045363,-0.0002 5841,0.00620668,-0.00984345,-0.00465535,-0.00450169,-0.00439543,0.0008 7880,0.00032320,0.00011696,-0.00015430,-0.00002523,-0.00003667,0.00008 630,0.00067627,0.00010735,0.00141012,0.00411710,0.00165766,-0.00065477 ,0.03420098,-0.10805592,0.02645234,-0.05481347,0.66698811,0.00131477,- 0.00026313,-0.00003712,-0.04696757,-0.05546670,0.02419223,-0.02202426, 0.05295176,0.01556725,-0.00091406,-0.00008377,0.00061627,-0.00018886,0 .00012439,-0.00009129,0.00289390,-0.00459830,-0.00327050,0.00337656,0. 00281966,-0.00265808,-0.06877337,0.01824352,-0.12071484,0.21517904,0.1 3435517,0.48542219,0.00015183,-0.00019447,0.00050125,0.00076123,0.0051 3972,0.00292950,0.00403540,-0.00902248,0.00183040,0.00022242,0.0001297 1,0.00008285,0.00009130,-0.00003809,0.00006948,0.00109376,0.00201247,- 0.00161073,-0.00236733,-0.00090068,0.00220208,-0.00338822,-0.00953208, -0.02244806,-0.08469096,-0.02675833,-0.08214053,0.23418594,-0.00219265 ,0.00000075,0.00016598,0.03103937,0.04103121,-0.02917192,0.02851575,-0 .04484268,-0.01823209,0.00022937,0.00011166,-0.00055730,0.00001794,0.0 0004478,-0.00001675,-0.00506334,0.00351045,0.00133062,-0.00708379,-0.0 0240266,0.00520625,0.00469376,0.01843191,0.00357952,-0.04134350,-0.173 07346,-0.07635131,-0.04378694,0.65082879,-0.00120731,0.00363238,-0.000 02096,0.03096378,0.03302840,-0.02882664,0.00949775,-0.02471600,-0.0169 5800,0.00018208,-0.00081700,-0.00045042,0.00005417,-0.00034445,0.00007 866,0.00110788,0.00149599,0.00659533,-0.00803472,-0.00253374,0.0009261 1,-0.00405669,-0.00196290,-0.02590852,-0.10287579,-0.13322456,-0.28642 863,0.21271789,-0.00523289,0.64394699,0.00015126,0.00019282,0.00050126 ,0.00402849,0.00901804,0.00183586,0.00075914,-0.00513586,0.00293072,0. 00022227,-0.00012914,0.00008301,0.00009117,0.00003808,0.00006948,-0.00 236575,0.00090045,0.00220052,0.00110011,-0.00201325,-0.00160973,-0.000 24026,-0.00058922,0.00258716,0.00223480,-0.00795462,0.01272788,-0.0711 9051,-0.02163647,-0.03179037,0.23422387,0.00219292,0.00000297,-0.00016 530,-0.02851440,-0.04484746,0.01822936,-0.03104494,0.04103686,0.029177 77,-0.00022956,0.00011095,0.00055731,-0.00001821,0.00004499,0.00001674 ,0.00708790,-0.00240406,-0.00520888,0.00505659,0.00351048,-0.00132865, -0.00120574,-0.00458276,0.00699240,0.01194637,-0.03519573,-0.06918279, 0.02158510,-0.30414569,0.02859814,0.04384017,0.65081236,-0.00120582,-0 .00363287,-0.00001987,0.00949277,0.02470912,-0.01695754,0.03095950,-0. 03302348,-0.02882599,0.00018178,0.00081723,-0.00045050,0.00005400,0.00 034424,0.00007851,-0.00803697,0.00253343,0.00092760,0.00110968,-0.0014 9381,0.00659399,0.00373820,0.00483649,-0.00383392,-0.00324759,-0.02561 351,0.02378189,-0.03179208,-0.02861266,-0.10800822,0.21274672,0.005185 19,0.64392924,-0.00251025,-0.00316873,0.00106050,0.00870328,0.03082726 ,-0.00944687,0.02873951,-0.03748506,-0.02555914,0.00020237,0.00092389, -0.00054895,0.00014653,0.00008988,0.00004610,-0.01334551,0.00432905,0. 00277744,-0.00009219,-0.00207251,0.00368836,0.00273689,-0.01094654,0.0 0359347,-0.00926946,-0.00183211,0.01444122,0.00223642,-0.01194750,-0.0 0324139,-0.08469434,0.04134918,-0.10286602,0.25077545,0.00032569,-0.00 045248,0.00025853,0.00450178,-0.00439383,-0.00088130,-0.00620375,-0.00 984337,0.00465636,-0.00032316,0.00011692,0.00015423,0.00002537,-0.0000 3669,-0.00008634,-0.00411843,0.00165736,0.00065523,-0.00067752,0.00010 744,-0.00140953,-0.02174085,-0.01670792,-0.02060731,0.00183089,-0.0052 2408,0.00705970,0.00794923,-0.03520820,0.02560641,0.02676464,-0.173113 36,0.13325837,0.05486017,0.66700639,0.00131659,0.00026642,-0.00003706, -0.02202224,-0.05295696,0.01556652,-0.04697863,0.05547509,0.02420444,- 0.00091395,0.00008244,0.00061630,-0.00018897,-0.00012406,-0.00009130,0 .00338496,-0.00282298,-0.00265945,0.00288638,0.00459854,-0.00326909,-0 .00094963,-0.01073329,0.00708247,0.01444605,-0.00705750,-0.04410775,0. 01274014,0.06917642,0.02379479,-0.08214172,0.07638067,-0.28639234,0.21 518093,-0.13438707,0.48535770,-0.00039793,-0.00033577,0.00014129,-0.00 291411,-0.00586918,0.00177723,-0.01771966,0.00553336,0.00213175,-0.000 20170,0.00017372,0.00004585,-0.00003833,-0.00000720,0.00000058,-0.0024 2840,0.00049830,0.00027535,0.00053933,0.00054497,-0.00050582,-0.072615 45,0.00426339,-0.00169931,0.00273955,0.02173678,-0.00094415,-0.0002398 4,0.00120513,0.00373755,-0.00339050,-0.00469208,-0.00405875,-0.1174521 8,-0.03419075,-0.06877867,0.52308715,0.00014234,0.00044475,-0.00007182 ,-0.00012220,0.00050697,-0.00075017,0.00206570,0.00067972,0.00075868,0 .00006152,-0.00012082,-0.00001980,-0.00000231,-0.00004441,0.00000796,0 .00161637,-0.00037498,-0.00003826,-0.00080769,-0.00021701,0.00037248,- 0.00426698,-0.16114437,-0.00287353,0.01094259,-0.01671690,0.01073116,0 .00058874,-0.00458213,-0.00483688,0.00953870,0.01843213,0.00196851,-0. 03136438,-0.10804064,-0.01822867,-0.02503159,0.45860188,-0.00063969,0. 00072889,-0.00060646,0.00140973,0.00325837,-0.00135210,0.00311782,-0.0 0330674,-0.00105393,0.00028248,-0.00019673,-0.00009313,0.00000897,0.00 003838,0.00007792,0.00203179,0.00073537,0.00064087,-0.00024425,-0.0003 8627,0.00015688,-0.00170120,0.00285542,-0.08131971,0.00359674,0.020605 69,0.00708821,0.00258588,-0.00699412,-0.00383645,-0.02244785,-0.003568 32,-0.02590672,-0.05890185,-0.02644068,-0.12071069,-0.03003465,-0.0341 7975,0.55334380,0.00034780,0.00053318,0.00036988,-0.00106235,-0.001414 82,-0.00075944,-0.00044551,0.00243099,0.00084283,-0.00022548,-0.000150 90,0.00004891,-0.00004355,-0.00000727,-0.00005785,-0.00002527,-0.00038 535,-0.00035736,-0.00184918,-0.00010121,-0.00036185,-0.25519682,-0.076 81707,0.06617336,-0.02242604,-0.00498860,-0.00135892,0.00087673,0.0035 9864,0.00232814,0.00032709,-0.00226586,0.00103885,0.00058843,0.0004814 5,-0.00131459,0.00158478,0.00192108,0.00008478,0.27869235,0.00001370,- 0.00030215,-0.00013071,0.00116062,0.00078097,0.00032889,0.00058256,-0. 00094699,-0.00043719,0.00007640,0.00007988,-0.00001606,0.00001400,0.00 002704,0.00001192,-0.00020143,0.00019230,0.00013195,0.00094147,0.00019 499,0.00013050,-0.07202912,-0.07002393,0.02082334,0.01121455,0.0052787 5,-0.00165785,0.00053200,-0.00148324,-0.00095857,0.00032160,0.00097663 ,-0.00100180,0.00112140,-0.00324416,0.00274376,-0.02679168,-0.01572293 ,0.00793296,0.07675436,0.08329482,0.00016257,0.00038254,0.00025419,-0. 00033981,-0.00098097,-0.00030770,-0.00026887,0.00082664,0.00012467,-0. 00007424,-0.00009349,0.00002775,0.00001272,0.00001770,-0.00001452,0.00 028245,-0.00014460,0.00007659,-0.00103881,0.00045930,-0.00016354,0.062 76471,0.02117786,-0.06745207,-0.02263664,-0.00715232,0.00177671,-0.000 75635,0.00231330,0.00115867,0.00014549,-0.00054654,0.00100601,-0.00007 328,-0.00041953,-0.00116112,-0.00042010,-0.00182054,-0.00011836,-0.068 00979,-0.02423477,0.07133448,0.00028468,-0.00042964,-0.00014475,-0.001 29956,-0.00803917,0.00181345,-0.00122041,0.00211738,0.00119740,0.00002 585,0.00011161,0.00004768,-0.00000237,0.00002051,-0.00001907,-0.000037 14,-0.00014596,-0.00022445,0.00068100,0.00141643,-0.00055732,-0.000759 81,0.02259258,0.00039628,-0.04266775,0.03656166,-0.00848173,0.00291106 ,-0.00558732,-0.00021178,0.00664893,-0.00191019,-0.00172445,-0.0000204 3,-0.00192285,-0.00101846,-0.00312652,-0.00208342,-0.00391291,0.000347 15,-0.00062595,0.00066091,0.04102996,-0.00000075,-0.00035875,-0.000061 86,0.00065077,-0.00175407,0.00016729,0.00036815,0.00017807,0.00025390, -0.00001356,0.00005235,0.00003956,0.00001408,0.00003123,-0.00000267,-0 .00032874,0.00031096,0.00004584,-0.00051916,0.00084401,-0.00057773,-0. 00082192,-0.00828901,-0.00179294,0.04053043,-0.32768953,-0.01781321,0. 00222004,-0.01152940,0.00225743,0.00063368,0.00061453,-0.00325474,0.00 021457,0.00045415,0.00011701,0.00108799,0.00068633,0.00115086,0.000478 75,0.00011163,0.00003068,-0.04309045,0.34643360,-0.00005525,0.00011587 ,0.00009788,0.00071468,0.00439721,-0.00057141,0.00064016,-0.00074679,- 0.00040104,-0.00000932,-0.00004610,-0.00000861,-0.00000320,-0.00002890 ,-0.00000059,-0.00000758,0.00006702,-0.00004471,-0.00052666,-0.0006016 2,-0.00000115,-0.00067011,0.01942809,0.00255627,-0.00861752,-0.0110186 0,-0.05134950,0.00288886,-0.03096786,0.00325583,-0.00470614,-0.0007362 0,-0.00441085,-0.00069213,0.00072025,-0.00074455,-0.00282790,0.0016128 2,-0.00142791,-0.00015713,-0.00026175,0.00057226,0.01061565,0.01802977 ,0.05146125,0.00028468,0.00043006,-0.00014523,-0.00122030,-0.00211744, 0.00119792,-0.00130072,0.00803941,0.00181531,0.00002602,-0.00011178,0. 00004769,-0.00000235,-0.00002048,-0.00001903,0.00068276,-0.00141652,-0 .00055748,-0.00003714,0.00014573,-0.00022437,-0.00312704,0.00208424,-0 .00391155,-0.00002007,0.00192254,-0.00101844,0.00664849,0.00190928,-0. 00172484,0.00291161,0.00558786,-0.00021106,-0.04268468,-0.03662341,-0. 00848356,-0.00076185,-0.02259361,0.00039453,-0.00013711,-0.00150194,-0 .00011939,-0.00030440,-0.00020464,0.00031925,0.04104792,0.00000076,-0. 00035914,0.00006222,-0.00036800,0.00017848,-0.00025432,-0.00065014,-0. 00175631,-0.00016872,0.00001347,0.00005249,-0.00003958,-0.00001407,0.0 0003122,0.00000265,0.00051854,0.00084489,0.00057797,0.00032881,0.00031 102,-0.00004573,-0.00108731,0.00068653,-0.00114961,-0.00021465,0.00045 398,-0.00011655,-0.00063411,0.00061393,0.00325589,-0.00222360,-0.01153 272,-0.00225894,-0.04058757,-0.32767820,0.01779366,0.00082058,-0.00828 259,0.00179158,0.00007476,-0.00017585,-0.00001415,0.00020473,0.0000057 8,-0.00012449,0.04315178,0.34642124,-0.00005528,-0.00011611,0.00009824 ,0.00063999,0.00074701,-0.00040140,0.00071555,-0.00439843,-0.00057253, -0.00000941,0.00004623,-0.00000864,-0.00000324,0.00002890,-0.00000063, -0.00052780,0.00060201,-0.00000120,-0.00000748,-0.00006688,-0.00004474 ,-0.00282849,-0.00161216,-0.00142793,-0.00069231,-0.00072003,-0.000744 49,-0.00470688,0.00073745,-0.00440980,0.00289524,0.03096412,0.00325897 ,-0.00861973,0.01100097,-0.05134558,-0.00067370,-0.01942785,0.00255363 ,0.00011123,-0.00045202,0.00012839,0.00031938,0.00012443,0.00004894,0. 01061666,-0.01800851,0.05145731,-0.00025951,-0.00002669,0.00009668,-0. 00009778,0.00040492,0.00037957,-0.00014577,-0.00011155,-0.00287565,0.0 0001817,0.00002165,-0.00002134,0.00003197,-0.00000625,0.00002689,0.000 09753,0.00018260,0.00028152,0.00017775,-0.00004667,0.00005184,-0.00086 167,0.00043751,-0.00180889,-0.00020172,0.00074688,0.00002353,0.0001506 0,-0.00022811,0.00018838,-0.00140424,-0.00302527,-0.00282690,0.0013115 6,0.01013877,-0.02362678,-0.05608501,-0.01480641,0.04202391,0.00026995 ,-0.00062562,-0.00033135,-0.00015055,0.00010427,-0.00001985,0.00048228 ,0.00000499,0.00103387,0.06211696,-0.00005622,-0.00013873,-0.00012752, -0.00010234,0.00007908,0.00039914,0.00005199,-0.00012025,-0.00042582,0 .00000982,0.00002389,-0.00000666,-0.00001601,0.00002160,-0.00000324,-0 .00020904,0.00025312,-0.00001346,0.00019198,0.00000986,0.00003847,-0.0 0525984,-0.01170584,0.02667409,-0.00178961,-0.00324436,-0.00051537,0.0 0008079,-0.00101704,-0.00065025,-0.00233292,0.00076371,-0.00184323,0.0 0431463,0.00626174,-0.01044375,-0.01524194,-0.08102981,0.08093317,0.00 017434,-0.00399661,0.00060101,0.00061345,-0.00056896,0.00089218,0.0005 5233,0.00040279,0.00035036,0.01741884,0.08836259,0.00031282,-0.0000935 9,0.00028103,0.00062559,0.00070592,-0.00009065,0.00209531,0.00027719,- 0.00025166,-0.00004236,0.00001865,0.00004308,0.00003657,-0.00005297,-0 .00000928,-0.00042017,-0.00090119,-0.00029465,-0.00008297,-0.00011658, 0.00001331,0.00040018,-0.00238654,0.00277482,-0.00066584,0.00009733,0. 00066169,0.00027954,-0.00109297,0.00049723,-0.00182384,-0.00374292,-0. 00235506,0.00159443,0.00793708,-0.01976382,0.04012543,0.08226069,-0.26 218908,-0.00069246,-0.00003183,0.00046464,0.00028515,0.00003281,-0.000 21732,-0.00032892,-0.00041482,0.00061291,-0.04205877,-0.08640891,0.286 61083,-0.00008103,0.00027496,0.00013970,-0.00090278,-0.00236387,0.0008 8226,-0.00167148,0.00262538,0.00165575,-0.00001851,-0.00004201,-0.0000 2480,-0.00004837,-0.00000120,-0.00002730,0.00020552,-0.00046732,-0.000 23633,0.00000278,0.00019139,-0.00035463,-0.00083096,0.00072064,0.00035 427,0.00564700,-0.00051246,-0.00261736,0.00136561,0.00455327,-0.000010 86,-0.08904171,-0.06771241,-0.10063160,0.00068043,-0.00392025,-0.00769 532,0.00479118,-0.00103829,-0.00480718,-0.00012955,-0.00001102,-0.0000 9565,0.00032348,0.00014480,-0.00012026,-0.00358916,0.00113684,0.002452 91,-0.00074671,-0.00048152,-0.00119012,0.08519777,-0.00009695,-0.00021 673,-0.00040065,-0.00059269,-0.00014557,0.00033014,-0.00054837,0.00023 095,-0.00031462,0.00003564,0.00002467,0.00005976,0.00012903,-0.0000089 9,0.00005199,-0.00007885,0.00011754,0.00069538,0.00045125,0.00004397,0 .00018711,0.00021590,-0.00027129,0.00036143,0.00064995,-0.00562848,0.0 0225917,-0.01418865,-0.01137758,-0.02626499,-0.06308347,-0.12674555,-0 .10226437,0.00940761,0.01075526,0.01278762,-0.00084828,-0.00088504,0.0 0327927,-0.00000404,0.00005764,-0.00002030,-0.00002815,-0.00064479,-0. 00175425,0.00073579,0.00085838,-0.00072231,0.00064662,0.00029904,0.000 80394,0.06682250,0.13225821,0.00004968,-0.00034830,-0.00029356,0.00050 947,0.00174539,-0.00052063,-0.00013639,-0.00162972,-0.00140299,0.00003 194,0.00000647,0.00002004,0.00012955,-0.00003443,0.00003912,0.00043563 ,0.00066337,0.00125102,0.00019048,-0.00005792,0.00028757,0.00065900,0. 00036692,0.00004998,-0.00293395,0.00074937,0.00305817,0.00105819,0.000 21792,0.00356710,-0.09722206,-0.10051681,-0.21308727,-0.01498046,-0.01 494973,-0.01427712,0.00008160,0.00376218,-0.00119382,0.00004179,-0.000 10492,0.00004419,-0.00014809,0.00010428,0.00017632,0.00191593,-0.00014 087,0.00013798,-0.00091835,-0.00030794,-0.00050672,0.10998442,0.110989 14,0.22288243,-0.00008108,-0.00027490,0.00013956,-0.00167047,-0.002624 04,0.00165511,-0.00090237,0.00236292,0.00088158,-0.00001852,0.00004193 ,-0.00002476,-0.00004828,0.00000120,-0.00002726,0.00000312,-0.00019126 ,-0.00035443,0.00020511,0.00046714,-0.00023632,0.00479145,0.00103826,- 0.00480739,0.00068077,0.00392246,-0.00769317,-0.08901132,0.06771263,-0 .10060437,0.00136729,-0.00455471,-0.00000584,0.00564658,0.00051032,-0. 00261768,-0.00083078,-0.00072064,0.00035410,0.00058848,-0.00049976,0.0 0097383,-0.00358977,-0.00113616,0.00245271,0.00032352,-0.00014498,-0.0 0011995,0.00001391,0.00011533,0.00011293,-0.00222775,0.00035273,0.0018 0031,0.08516485,0.00009702,-0.00021695,0.00040045,0.00054885,0.0002313 8,0.00031474,0.00059266,-0.00014586,-0.00033070,-0.00003561,0.00002468 ,-0.00005973,-0.00012888,-0.00000904,-0.00005197,-0.00045134,0.0000440 0,-0.00018672,0.00007896,0.00011761,-0.00069568,0.00084761,-0.00088447 ,-0.00327850,-0.00940364,0.01075582,-0.01278351,0.06308322,-0.12679439 ,0.10229657,0.01418628,-0.01138270,0.02626369,-0.00065254,-0.00562850, -0.00225912,-0.00021581,-0.00027102,-0.00036153,0.00012211,-0.00008396 ,0.00018691,-0.00073534,0.00085875,0.00072187,0.00002837,-0.00064500,0 .00175411,0.00003958,0.00012103,0.00012109,-0.00035220,0.00126505,-0.0 0028705,-0.06682278,0.13231059,0.00004972,0.00034815,-0.00029310,-0.00 013688,0.00162871,-0.00140248,0.00050943,-0.00174480,-0.00052011,0.000 03188,-0.00000643,0.00001996,0.00012931,0.00003438,0.00003906,0.000190 17,0.00005779,0.00028720,0.00043570,-0.00066299,0.00125083,0.00008178, -0.00376192,-0.00119507,-0.01497880,0.01495505,-0.01427895,-0.09719157 ,0.10055002,-0.21307225,0.00105980,-0.00022085,0.00357004,-0.00293347, -0.00074967,0.00305762,0.00065876,-0.00036705,0.00004990,-0.00032130,0 .00011712,-0.00033244,0.00191574,0.00014048,0.00013827,-0.00014806,-0. 00010439,0.00017650,0.00004074,0.00001433,-0.00005635,0.00180014,0.000 28682,-0.00017266,0.10995145,-0.11102381,0.22286711,-0.00082359,-0.006 05985,-0.00492622,0.00321125,0.00879726,-0.00118034,-0.05171275,0.0370 3900,-0.07343188,-0.00036672,0.00086946,-0.00004637,-0.00094063,0.0014 4880,-0.00028108,-0.01634718,0.01607278,-0.01844715,0.00469686,-0.0000 7508,-0.00028632,0.00076811,-0.00028403,-0.00035934,-0.00257465,0.0003 1880,0.00626452,-0.00185600,-0.00581541,-0.00133815,-0.00091012,0.0040 7993,-0.00389168,-0.00649323,-0.00159220,0.01183961,0.00073211,-0.0006 9895,0.00276922,0.00011926,0.00012656,0.00008190,0.00017768,0.00003722 ,-0.00022344,0.00040381,0.00028930,-0.00013995,-0.00042224,0.00036293, -0.00148950,0.00021122,0.00017301,-0.00005658,0.00026041,-0.00001118,- 0.00021141,0.07281596,-0.00186662,-0.00212148,-0.00202208,0.01000369,- 0.00641689,0.02099642,0.04911594,-0.17053636,0.14424226,0.00009803,-0. 00018489,0.00008002,-0.00037244,0.00076236,-0.00004211,-0.00597590,0.0 1138835,-0.01088506,0.00066723,-0.00395857,0.00047349,-0.00030721,-0.0 0010733,0.00021065,0.00107159,-0.00055246,-0.00164777,0.00033245,0.001 68240,-0.00003126,0.00060946,-0.00153838,0.00144338,0.00310976,0.00173 064,-0.00423075,-0.00023491,-0.00008599,-0.00015698,-0.00010105,0.0000 5764,-0.00013067,-0.00026608,-0.00005874,0.00015355,-0.00027657,0.0000 8533,-0.00004709,-0.00040366,0.00011240,0.00008587,-0.00006188,-0.0000 1378,-0.00001908,-0.00011044,-0.00000999,0.00007684,-0.05513629,0.1700 6865,0.00163341,-0.00115117,-0.00236229,0.00292995,-0.01001281,0.00787 356,-0.08990410,0.15384440,-0.19541476,0.00008446,-0.00059870,0.000306 47,-0.00069088,0.00085105,-0.00007542,-0.00718442,0.00542347,-0.008063 32,-0.00100220,-0.00266992,0.00148858,-0.00052681,0.00041244,0.0003033 9,0.00180280,-0.00038313,-0.00517926,0.00158891,0.00507860,0.00128378, 0.00084799,-0.00458386,0.00416258,0.00697994,0.00118416,-0.01238232,-0 .00169558,0.00035484,0.00029402,-0.00016764,-0.00002195,0.00003513,-0. 00006529,-0.00001532,0.00011607,-0.00029581,-0.00059466,0.00001355,0.0 0056795,-0.00005796,0.00091796,-0.00034446,-0.00006679,0.00014243,-0.0 0020032,-0.00002461,0.00018728,0.08494844,-0.14753348,0.20647838,-0.00 082402,0.00605882,-0.00492848,-0.05166425,-0.03698995,-0.07336979,0.00 321453,-0.00880312,-0.00118208,-0.00036671,-0.00086964,-0.00004627,-0. 00094055,-0.00144896,-0.00028051,0.00469499,0.00007428,-0.00028549,-0. 01634561,-0.01607875,-0.01845265,0.00073447,0.00069827,0.00276727,-0.0 0649703,0.00159337,0.01184296,-0.00091071,-0.00408209,-0.00389412,-0.0 0185573,0.00581897,-0.00133919,-0.00257637,-0.00031874,0.00626848,0.00 076869,0.00028391,-0.00035911,0.00054713,-0.00035572,-0.00055091,0.000 40395,-0.00028960,-0.00013985,0.00017768,-0.00003715,-0.00022343,-0.00 019432,0.00001803,-0.00003130,0.00026065,0.00001117,-0.00021151,0.0002 1118,-0.00017310,-0.00005654,-0.00130232,0.00027945,0.00098828,0.07276 562,0.00186561,-0.00211911,0.00202125,-0.04907611,-0.17057393,-0.14425 894,-0.00999946,-0.00642762,-0.02099653,-0.00009817,-0.00018517,-0.000 08012,0.00037234,0.00076187,0.00004180,-0.00066605,-0.00395713,-0.0004 7269,0.00596882,0.01138783,0.01088002,0.00023537,-0.00008632,0.0001562 2,-0.00311011,0.00173102,0.00423036,-0.00060952,-0.00153810,-0.0014438 5,-0.00033207,0.00168272,0.00003172,-0.00107194,-0.00055291,0.00164842 ,0.00030701,-0.00010730,-0.00021055,0.00011629,-0.00006373,0.00013819, 0.00027661,0.00008528,0.00004697,0.00026619,-0.00005877,-0.00015364,0. 00005817,-0.00009186,0.00005225,0.00011044,-0.00000999,-0.00007689,0.0 0006179,-0.00001378,0.00001917,-0.00027968,-0.00014720,0.00082594,0.05 509954,0.17011448,0.00163431,0.00115260,-0.00236385,-0.08984491,-0.153 86669,-0.19540340,0.00292851,0.01001616,0.00787718,0.00008443,0.000598 75,0.00030654,-0.00069127,-0.00085150,-0.00007520,-0.00099892,0.002670 54,0.00148695,-0.00719086,-0.00542873,-0.00806943,-0.00169493,-0.00035 437,0.00029434,0.00698108,-0.00118427,-0.01237918,0.00084822,0.0045836 2,0.00416393,0.00158793,-0.00507960,0.00128342,0.00180274,0.00038371,- 0.00518010,-0.00052678,-0.00041192,0.00030344,-0.00031574,0.00026825,0 .00038457,-0.00029535,0.00059504,0.00001346,-0.00006542,0.00001531,0.0 0011609,0.00002139,-0.00000792,0.00023126,-0.00020038,0.00002463,0.000 18731,-0.00034433,0.00006682,0.00014229,0.00098792,-0.00082565,-0.0007 4195,0.08489207,0.14755586,0.20646976,0.00034804,-0.00053298,0.0003701 0,-0.00044546,-0.00243128,0.00084301,-0.00106357,0.00141543,-0.0007594 7,-0.00022551,0.00015086,0.00004888,-0.00004355,0.00000727,-0.00005788 ,-0.00184923,0.00010077,-0.00036162,-0.00002548,0.00038541,-0.00035742 ,0.00158620,-0.00192175,0.00008383,0.00058816,-0.00048143,-0.00131501, 0.00032743,0.00226621,0.00103923,0.00087639,-0.00359952,0.00232800,-0. 02242738,0.00499056,-0.00135638,-0.25517896,0.07681292,0.06619959,0.00 274521,-0.00084717,-0.00039851,-0.00013703,-0.00007470,0.00011122,0.00 034662,-0.00047871,-0.00015728,-0.00549197,0.00129618,0.00323268,0.000 58851,-0.00012219,-0.00032135,-0.00012955,0.00000410,0.00004178,0.0005 4723,-0.00011633,-0.00031612,0.00011937,0.00010111,-0.00016763,0.27867 434,-0.00001355,-0.00030192,0.00013071,-0.00058264,-0.00094685,0.00043 731,-0.00116091,0.00078140,-0.00032839,-0.00007638,0.00007981,0.000016 04,-0.00001400,0.00002705,-0.00001193,-0.00094098,0.00019475,-0.000130 42,0.00020135,0.00019231,-0.00013198,0.02678968,-0.01572256,-0.0079397 0,-0.00112136,-0.00324253,-0.00274369,-0.00032160,0.00097620,0.0010018 2,-0.00053207,-0.00148233,0.00095806,-0.01120751,0.00527776,0.00165990 ,0.07202554,-0.07002536,-0.02083242,0.00084701,0.00125360,0.00012482,0 .00150169,-0.00017606,0.00045184,0.00062603,0.00011118,0.00026148,-0.0 1063563,0.00373958,0.00305717,0.00049959,-0.00008399,-0.00011712,0.000 01106,0.00005762,0.00010491,0.00035568,-0.00006376,-0.00026849,-0.0001 2648,0.00005773,0.00002190,-0.07675014,0.08329381,0.00016277,-0.000382 35,0.00025419,-0.00026873,-0.00082675,0.00012486,-0.00034024,0.0009816 7,-0.00030779,-0.00007424,0.00009343,0.00002774,0.00001274,-0.00001769 ,-0.00001453,-0.00103868,-0.00045983,-0.00016315,0.00028242,0.00014455 ,0.00007674,-0.00041459,0.00181680,-0.00011945,-0.00007324,0.00041898, -0.00116146,0.00014557,0.00054660,0.00100616,-0.00075704,-0.00231379,0 .00115871,-0.02263608,0.00715429,0.00178025,0.06278876,-0.02118643,-0. 06746985,-0.00039827,-0.00012521,0.00187556,-0.00011895,0.00001414,0.0 0012839,0.00066089,-0.00003098,0.00057195,0.03002605,-0.00929820,-0.00 971732,0.00097391,-0.00018704,-0.00033253,-0.00009557,0.00002035,0.000 04417,-0.00055103,-0.00013821,0.00038471,0.00008195,0.00013065,0.00003 503,-0.06803711,0.02424702,0.07135289,-0.00025943,0.00002669,0.0000966 8,-0.00014447,0.00011131,-0.00287471,-0.00009781,-0.00040462,0.0003795 6,0.00001817,-0.00002164,-0.00002134,0.00003197,0.00000624,0.00002686, 0.00017782,0.00004656,0.00005167,0.00009773,-0.00018246,0.00028177,-0. 05608878,0.01480071,0.04203375,0.00131278,-0.01013306,-0.02362695,-0.0 0140332,0.00302579,-0.00282645,0.00015074,0.00022789,0.00018846,-0.000 20140,-0.00074696,0.00002342,-0.00086158,-0.00043741,-0.00181084,-0.00 549351,0.01063017,0.03002913,0.00048199,-0.00000505,0.00103380,-0.0001 5059,-0.00010428,-0.00001988,0.00139079,0.00028880,-0.00027438,0.00001 387,-0.00003957,0.00004075,-0.00074678,-0.00064634,-0.00091839,-0.0001 9447,-0.00005820,0.00002146,-0.00042063,0.00040383,0.00056792,0.000270 19,0.00062561,-0.00033129,0.06211671,0.00005625,-0.00013870,0.00012741 ,-0.00005280,-0.00011965,0.00042671,0.00010206,0.00007935,-0.00039940, -0.00000981,0.00002391,0.00000665,0.00001601,0.00002156,0.00000323,-0. 00019195,0.00000961,-0.00003846,0.00020919,0.00025276,0.00001336,0.015 23792,-0.08099898,-0.08089580,-0.00431678,0.00626296,0.01044909,0.0023 3347,0.00076248,0.00184430,-0.00008122,-0.00101760,0.00064998,0.001788 99,-0.00324330,0.00051420,0.00526240,-0.01170049,-0.02667586,-0.001296 78,0.00373765,0.00929894,-0.00055214,0.00040263,-0.00035087,-0.0006132 3,-0.00056865,-0.00089206,-0.00028895,0.00146302,-0.00020767,-0.000115 36,0.00012108,-0.00001427,0.00048187,0.00029914,0.00030816,-0.00001807 ,-0.00009194,0.00000794,-0.00036251,0.00011201,0.00005746,-0.00017459, -0.00399742,-0.00060202,-0.01741401,0.08832857,0.00031273,0.00009358,0 .00028116,0.00209489,-0.00027695,-0.00025101,0.00062548,-0.00070602,-0 .00009120,-0.00004237,-0.00001866,0.00004308,0.00003655,0.00005299,-0. 00000928,-0.00008339,0.00011639,0.00001316,-0.00041997,0.00090074,-0.0 0029509,0.04013717,-0.08222415,-0.26221587,0.00159393,-0.00793241,-0.0 1976359,-0.00182258,0.00374358,-0.00235470,0.00027971,0.00109282,0.000 49732,-0.00066576,-0.00009812,0.00066221,0.00040128,0.00238335,0.00276 953,0.00323257,-0.00305406,-0.00971407,-0.00032904,0.00041496,0.000612 70,0.00028497,-0.00003296,-0.00021752,-0.00027444,0.00020748,0.0023431 5,0.00011290,-0.00012109,-0.00005637,-0.00119020,-0.00080368,-0.000506 83,-0.00003114,-0.00005228,0.00023143,-0.00148979,-0.00008561,0.000917 53,-0.00069252,0.00003114,0.00046473,-0.04207099,0.08636897,0.28663953 ||0.00000546,0.00002936,-0.00001483,0.00002353,-0.00002180,0.00002901, -0.00000242,0.00001789,0.00000540,-0.00000007,0.00000105,-0.00000602,- 0.00000668,-0.00000169,-0.00000761,0.00001293,-0.00001107,-0.00000169, -0.00002608,-0.00001739,-0.00001317,0.00000180,-0.00000896,0.00000354, 0.00000326,0.00000748,-0.00000908,-0.00001298,-0.00000422,0.00000773,- 0.00000405,0.00000292,0.00000599,-0.00000128,-0.00000435,0.00000046,0. 00000319,0.00000697,0.00000369,-0.00000076,-0.00000180,0.00000203,0.00 000100,0.00000074,-0.00000491,0.00000291,-0.00000054,-0.00000698,-0.00 000047,0.00000243,0.00000161,0.00000207,0.00000115,-0.00000014,0.00000 114,0.00000009,0.00000015,-0.00000473,0.00000363,0.00000370,0.00000604 ,-0.00000159,-0.00000078,-0.00000091,0.00000209,0.00000070,-0.00000292 ,-0.00000240,0.00000119|||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 43 minutes 24.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 16:05:47 2018.